From bec011b21462c8a439073e33d1b8996b96a1d5e5 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Thu, 28 May 2026 09:05:09 -0400
Subject: [PATCH 01/21] modified the CURATE.py along with another script so as
 to export information about the incoming dataset such that a ChatBOB can use
 that information downstream

---
 json-output-for-agent/AGENTS.md               | 413 ++++++++++++++++++
 json-output-for-agent/PROJECT_RULES.md        | 185 ++++++++
 json-output-for-agent/README.md               |  30 ++
 json-output-for-agent/TASKS.md                | 196 +++++++++
 json-output-for-agent/json_schema_notes.md    | 102 +++++
 json-output-for-agent/output_map.md           | 174 ++++++++
 .../task_tracker_plain_english.md             | 208 +++++++++
 robert/curate.py                              |  36 ++
 robert/json_output_for_agent.py               | 409 +++++++++++++++++
 9 files changed, 1753 insertions(+)
 create mode 100644 json-output-for-agent/AGENTS.md
 create mode 100644 json-output-for-agent/PROJECT_RULES.md
 create mode 100644 json-output-for-agent/README.md
 create mode 100644 json-output-for-agent/TASKS.md
 create mode 100644 json-output-for-agent/json_schema_notes.md
 create mode 100644 json-output-for-agent/output_map.md
 create mode 100644 json-output-for-agent/task_tracker_plain_english.md
 create mode 100644 robert/json_output_for_agent.py

diff --git a/json-output-for-agent/AGENTS.md b/json-output-for-agent/AGENTS.md
new file mode 100644
index 0000000..dd9bada
--- /dev/null
+++ b/json-output-for-agent/AGENTS.md
@@ -0,0 +1,413 @@
+# AGENTS.md — ROBERT JSON Output Agent Guide
+
+## Mission
+
+We are modifying ROBERT in the smallest safe way possible so that ROBERT can export structured JSON files during a run.
+
+The goal is to capture information ROBERT already generates, including information written to `.dat` files, shown in the PDF report, saved as images, or produced during CURATE, GENERATE, VERIFY, PREDICT, and REPORT.
+
+The JSON files will later support:
+
+- a user interface,
+- chemist-friendly result interpretation,
+- easier retrieval of ROBERT run evidence,
+- optional LLM explanations.
+
+This project must not change ROBERT's scientific behavior.
+
+ROBERT remains the authority.
+
+The agent helps expose ROBERT evidence. It does not replace ROBERT, rescore ROBERT, or invent new diagnostics.
+
+---
+
+## Core Principle
+
+Minimize changes to existing ROBERT code.
+
+When changes are necessary, make them:
+
+- local,
+- small,
+- reversible,
+- easy to explain,
+- additive,
+- well commented,
+- tested when practical.
+
+The preferred strategy is to add helper functions in one project-specific helper file and then call those helpers from existing ROBERT modules with as few added lines as possible.
+
+---
+
+## Project Folder Convention
+
+Use one dedicated project folder for this work:
+
+```text
+json-output-for-agent/
+```
+
+This folder may contain:
+
+```text
+json-output-for-agent/
+  README.md
+  PROJECT_RULES.md
+  TASKS.md
+  task_tracker_plain_english.md
+  json_schema_notes.md
+  example_outputs/
+```
+
+Python helper code should not use hyphens in the filename.
+
+Use:
+
+```text
+robert/json_output_for_agent.py
+```
+
+Do not use:
+
+```text
+robert/json-output-for-agent.py
+```
+
+Reason: Python imports work cleanly with underscores, not hyphens.
+
+---
+
+## Source of Truth
+
+The existing ROBERT codebase is the source of truth for:
+
+- how ROBERT runs,
+- how folders and output files are created,
+- how reports are generated,
+- how the ROBERT score is computed,
+- existing command-line behavior,
+- current tests and documentation.
+
+Do not infer behavior if it can be determined from the code.
+
+Inspect the relevant files first.
+
+---
+
+## Mandatory Planning Rule
+
+Before modifying code, always propose a short plan that includes:
+
+1. files to inspect,
+2. files likely to change,
+3. expected behavior,
+4. risks,
+5. how to test the change.
+
+Do not implement until the user explicitly approves the plan.
+
+If a change seems necessary, propose it first.
+
+Do not implement without approval.
+
+---
+
+## Mandatory Execution Checkpoint
+
+Before any implementation work begins, the agent must:
+
+1. present the plan to the user,
+2. receive explicit user approval,
+3. only then execute edits or commands.
+
+This applies to:
+
+- code,
+- notebooks,
+- scripts,
+- documentation,
+- tests,
+- folder reorganization.
+
+---
+
+## Communication Rule
+
+Explain progress in plain language for a chemist.
+
+Avoid unnecessary software jargon.
+
+When technical terms are necessary, define them briefly.
+
+For every meaningful change, explain:
+
+- what changed,
+- why it changed,
+- what file changed,
+- how we know it worked,
+- what remains uncertain.
+
+---
+
+## Code Comment Rule
+
+Every new code block added to existing ROBERT files must include one or preferably two plain-language comment lines.
+
+The comments should explain what the new code does and why it is being added.
+
+Example:
+
+```python
+# Save a small JSON summary of this ROBERT step for later UI or agent use.
+# This does not change the ROBERT calculation; it only records information already produced.
+```
+
+Avoid clever or vague comments.
+
+Use plain English.
+
+---
+
+## What We Are Trying to Capture
+
+We want to capture structured information from the full ROBERT pipeline, including:
+
+- input files,
+- run settings,
+- generated output files,
+- `.dat` files,
+- report values,
+- images produced by ROBERT,
+- model metrics,
+- verification results,
+- warning messages,
+- score-related evidence,
+- feature importance outputs,
+- outlier information,
+- file timestamps,
+- run folder structure.
+
+The goal is to create a structured JSON record associated with each ROBERT run.
+
+---
+
+## Desired JSON Behavior
+
+JSON outputs should be:
+
+- structured,
+- stable,
+- readable,
+- useful for a UI,
+- useful for later LLM explanation,
+- traceable back to ROBERT outputs.
+
+Each JSON artifact should include a schema version.
+
+Example:
+
+```json
+{
+  "schema_version": "0.1",
+  "module": "VERIFY",
+  "artifact_type": "module_summary",
+  "status": "completed",
+  "files_created": [],
+  "values": {},
+  "warnings": [],
+  "notes": []
+}
+```
+
+---
+
+## Likely JSON Artifacts
+
+Possible module-level files:
+
+```text
+CURATE/curate_summary.json
+GENERATE/generate_summary.json
+VERIFY/verify_summary.json
+PREDICT/predict_summary.json
+REPORT/report_summary.json
+```
+
+Possible run-level file:
+
+```text
+run_context.json
+```
+
+Possible file inventory:
+
+```text
+robert_file_manifest.json
+```
+
+The exact names should be confirmed after inspecting existing ROBERT conventions.
+
+---
+
+## File Timestamp Rule
+
+For each ROBERT run, capture a structured inventory of generated files.
+
+For each file, record when practical:
+
+- file path,
+- file name,
+- module or folder,
+- file extension,
+- file size,
+- last modified timestamp,
+- whether it is JSON, DAT, CSV, PDF, PNG, SVG, TXT, or another type.
+
+This manifest should help a future UI or agent retrieve the correct files later.
+
+---
+
+## Direct Values vs Derived Values
+
+JSON values should be labeled conceptually as either:
+
+1. Direct ROBERT values  
+   Values already produced by ROBERT.
+
+2. Derived convenience values  
+   Simple helper values calculated only to organize ROBERT output.
+
+Acceptable derived convenience values include:
+
+- number of files created,
+- list of available output files,
+- timestamp inventory,
+- whether a known output file exists,
+- number of warnings captured from an existing ROBERT output.
+
+Do not create new scientific diagnostics unless explicitly approved.
+
+Do not create a new score.
+
+Do not override the ROBERT score.
+
+---
+
+## Helper Function Strategy
+
+Prefer a single helper file:
+
+```text
+robert/json_output_for_agent.py
+```
+
+This file should contain reusable helper functions for:
+
+- safe JSON writing,
+- timestamp capture,
+- file manifest creation,
+- conversion of NumPy/pandas values into JSON-safe values,
+- module summary creation,
+- run context assembly.
+
+Existing ROBERT modules should call these helpers with minimal added code.
+
+Avoid scattering JSON-writing logic throughout the existing codebase.
+
+---
+
+## Rules for Changing Existing ROBERT Code
+
+Do not make broad edits.
+
+Do not refactor unrelated code.
+
+Do not change existing ROBERT behavior unless explicitly requested.
+
+Do not remove existing functionality.
+
+Do not rename public functions, CLI arguments, folders, or output files unless explicitly approved.
+
+Do not change scoring logic.
+
+Do not change model-selection logic.
+
+Do not change default thresholds.
+
+Do not introduce network calls into the standard ROBERT workflow.
+
+Do not add required LLM or API dependencies.
+
+Any LLM/API functionality must remain optional and outside the default ROBERT workflow.
+
+---
+
+## Testing Expectations
+
+For each new JSON output, test that:
+
+- the expected JSON file is created,
+- the JSON file can be opened,
+- the JSON file is valid,
+- expected top-level fields exist,
+- the normal ROBERT output still appears,
+- existing behavior is unchanged.
+
+If full tests are too slow, run the smallest meaningful test and explain what was not tested.
+
+---
+
+## Documentation Tracking Requirement
+
+After meaningful progress, update:
+
+```text
+json-output-for-agent/task_tracker_plain_english.md
+```
+
+This file is the running plain-English record of accomplishments.
+
+Also update:
+
+```text
+json-output-for-agent/TASKS.md
+```
+
+when tasks are completed, added, postponed, or changed.
+
+The task tracker should be understandable to a chemist who does not want to inspect the code.
+
+---
+
+## First Development Task
+
+Do not write code immediately.
+
+First inspect the repository and identify:
+
+1. where CURATE writes outputs,
+2. where GENERATE writes outputs,
+3. where VERIFY writes outputs,
+4. where PREDICT writes outputs,
+5. where REPORT writes the PDF,
+6. where `.dat` files are created,
+7. where images are created,
+8. where the ROBERT score is calculated,
+9. which outputs already exist and can be captured,
+10. where the smallest JSON helper calls could be inserted.
+
+Then propose the smallest safe implementation plan.
+
+---
+
+## Current Strategic Direction
+
+The current goal is to make ROBERT easier to use through a future UI.
+
+The immediate technical step is to make ROBERT produce structured JSON evidence as it runs.
+
+The durable contribution of this branch should be:
+
+> ROBERT can produce stable, structured, machine-readable evidence files without changing its scientific behavior.
+
+The UI architecture can be decided later.
diff --git a/json-output-for-agent/PROJECT_RULES.md b/json-output-for-agent/PROJECT_RULES.md
new file mode 100644
index 0000000..3cd32f7
--- /dev/null
+++ b/json-output-for-agent/PROJECT_RULES.md
@@ -0,0 +1,185 @@
+# PROJECT_RULES.md — ROBERT JSON Output Project Rules
+
+## Process Rules
+
+1. Work in small steps, not giant rewrites.
+2. Prefer readable code over clever code.
+3. Every major change must be explained in plain language.
+4. State assumptions explicitly.
+5. Do not invent data or results.
+6. If uncertain, mark uncertainty and suggest how to test it.
+7. Update `task_tracker_plain_english.md` after meaningful progress.
+8. Update `TASKS.md` when tasks change.
+9. Keep scientific reasoning separate from speculation.
+10. Preserve existing ROBERT behavior unless explicitly approved.
+
+---
+
+## Standard Workflow
+
+For each step:
+
+1. State the goal of the step.
+2. State the scientific and coding assumptions.
+3. Inspect relevant files before changing anything.
+4. Propose a short implementation plan.
+5. Wait for explicit approval.
+6. Make one small, focused change.
+7. Add plain-English comments to new code.
+8. Test the change.
+9. Explain what changed in plain language.
+10. Record confirmed results separately from interpretation.
+11. Update `task_tracker_plain_english.md`.
+12. Update `TASKS.md` if needed.
+
+---
+
+## Planning Requirement
+
+Before modifying code, provide:
+
+1. files inspected,
+2. files likely to change,
+3. proposed change,
+4. expected behavior,
+5. risks,
+6. testing plan.
+
+Do not implement until the user approves.
+
+---
+
+## Code Change Rules
+
+Allowed:
+
+- small additive changes,
+- helper functions,
+- JSON export calls,
+- file inventory creation,
+- documentation updates,
+- focused tests.
+
+Not allowed without explicit approval:
+
+- broad refactoring,
+- changing ROBERT score logic,
+- changing model-selection logic,
+- changing thresholds,
+- changing existing CLI behavior,
+- deleting existing outputs,
+- renaming public files or functions,
+- introducing network/API calls,
+- making LLM calls part of standard ROBERT execution.
+
+---
+
+## Comment Rule
+
+Every new code section added to existing ROBERT files must include one or two plain-English comments.
+
+The comments should explain:
+
+- what the code does,
+- why it is safe,
+- whether it changes behavior or only records information.
+
+Preferred style:
+
+```python
+# Record a JSON summary for later UI or agent use.
+# This only saves information ROBERT already created; it does not change the calculation.
+```
+
+---
+
+## JSON Output Rules
+
+All JSON outputs should:
+
+- include `schema_version`,
+- include the ROBERT module name when relevant,
+- include clear field names,
+- avoid ambiguous abbreviations,
+- distinguish direct values from derived helper values when practical,
+- be valid JSON,
+- be readable by humans,
+- be useful to a future UI.
+
+---
+
+## File Manifest Rules
+
+For each ROBERT run, aim to capture a file manifest that records generated files.
+
+When practical, include:
+
+- path,
+- filename,
+- extension,
+- file size,
+- modified timestamp,
+- likely ROBERT module,
+- short description if known.
+
+The manifest should help future tools locate outputs without guessing.
+
+---
+
+## Testing Rules
+
+For each new JSON artifact:
+
+1. Confirm the file is created.
+2. Confirm it opens as valid JSON.
+3. Confirm expected top-level keys exist.
+4. Confirm normal ROBERT outputs are still created.
+5. Confirm no scientific result changed.
+
+If a test is not run, say so clearly and explain why.
+
+---
+
+## Plain-English Update Rule
+
+After meaningful progress, update:
+
+```text
+task_tracker_plain_english.md
+```
+
+Each update should include:
+
+- date,
+- what was done,
+- files changed,
+- what was tested,
+- result,
+- what remains uncertain,
+- next suggested step.
+
+Use plain language for a chemist.
+
+---
+
+## Scientific Integrity Rules
+
+Do not claim that a model is good or bad unless the evidence supports it.
+
+Do not invent explanations.
+
+Do not invent thresholds.
+
+Do not invent descriptor meanings.
+
+Do not invent missing values.
+
+If something is unknown, say it is unknown.
+
+If something needs testing, propose a test.
+
+---
+
+## Current Project Priority
+
+The priority is to identify where ROBERT already creates output information and then record that information in structured JSON with minimal changes to existing code.
diff --git a/json-output-for-agent/README.md b/json-output-for-agent/README.md
new file mode 100644
index 0000000..42e90ce
--- /dev/null
+++ b/json-output-for-agent/README.md
@@ -0,0 +1,30 @@
+# ROBERT JSON Output Project
+
+This folder tracks the project to add structured JSON outputs to ROBERT.
+
+The goal is to help future tools understand ROBERT runs without fragile parsing of PDFs or loosely formatted text files.
+
+The project does not change ROBERT's scientific behavior.
+
+## Important Files
+
+- `AGENTS.md`  
+  Instructions for AI coding agents working on this project.
+
+- `PROJECT_RULES.md`  
+  Process rules for how changes should be proposed, approved, implemented, tested, and documented.
+
+- `TASKS.md`  
+  Current project to-do list.
+
+- `task_tracker_plain_english.md`  
+  Plain-English record of completed work.
+
+- `json_schema_notes.md`  
+  Working notes about possible JSON structures.
+
+## Current Priority
+
+Map where ROBERT creates outputs across CURATE, GENERATE, VERIFY, PREDICT, and REPORT.
+
+No code should be changed until the relevant files are inspected and a plan is approved.
diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
new file mode 100644
index 0000000..341269d
--- /dev/null
+++ b/json-output-for-agent/TASKS.md
@@ -0,0 +1,196 @@
+# TASKS.md — ROBERT JSON Output Tasks
+
+## Project Status
+
+Status: Starting new ROBERT core-development branch.
+
+Goal: Add structured JSON outputs to ROBERT with minimal changes to existing code.
+
+---
+
+## Current Priority
+
+Implement and validate the first additive JSON artifact in CURATE.
+
+---
+
+## Phase 1 — Inspect Existing ROBERT Outputs
+
+### To Do
+
+- [x] Identify where CURATE writes output files.
+- [x] Identify where GENERATE writes output files.
+- [x] Identify where VERIFY writes output files.
+- [x] Identify where PREDICT writes output files.
+- [x] Identify where REPORT writes the PDF report.
+- [x] Identify where `.dat` files are created.
+- [x] Identify where images are created.
+- [x] Identify where the ROBERT score is calculated.
+- [x] Identify which values are already available in memory before being written to files.
+- [x] Identify the smallest safe places to call JSON helper functions.
+
+### Done
+
+- [x] Output map inspection completed (2026-05-27).
+- [x] Created `json-output-for-agent/output_map.md` with:
+	- module-by-module output write map,
+	- `.dat` file creation map,
+	- plot/image output map,
+	- ROBERT score/report flow map,
+	- safest future JSON insertion points,
+	- risks and first implementation proposal.
+
+---
+
+## Phase 1.5 — Incoming Dataset Profile JSON (First Artifact)
+
+This phase adds one JSON artifact that profiles observable facts from the incoming dataset.
+
+### To Do
+
+- [x] Confirm insertion point in curate.__init__ (between load_variables and load_database).
+- [x] Confirm helper file location: robert/json_output_for_agent.py.
+- [x] Confirm JSON output location: CURATE/dataset_profile.json.
+- [x] Enforce standard ROBERT output protection rule for JSON layer.
+- [x] Implement profile_input_dataset helper function.
+- [x] Implement dataset profile measurement helper functions.
+- [x] Implement safe JSON writing helper function.
+- [x] Implement JSON output audit helper function.
+- [x] Add single JSON helper call in curate.__init__.
+- [x] Confirm CURATE/dataset_profile.json is created.
+- [x] Confirm CURATE still completes when JSON write fails.
+- [x] Confirm JSON status is written only to CURATE/json_output_audit.json.
+- [x] Confirm CURATE/CURATE_data.dat contains no JSON-layer status messages.
+- [x] Update task tracker.
+
+### Done
+
+- [x] Implemented robert/json_output_for_agent.py (2026-05-28).
+- [x] Added fail-soft hook in robert/curate.py (2026-05-28).
+- [x] Validated baseline run creates CURATE/dataset_profile.json.
+- [x] Injected simulated JSON failure and confirmed standard CURATE outputs still complete.
+- [x] Removed JSON-layer writes to standard CURATE logger output.
+- [x] Added CURATE/json_output_audit.json as the only JSON-layer status channel.
+
+---
+
+## Phase 2 — Design JSON Structure
+
+### To Do
+
+- [ ] Decide final project folder name.
+- [ ] Decide final helper file location.
+- [ ] Decide whether JSON export is always on or controlled by an option.
+- [ ] Draft module summary JSON schema.
+- [ ] Draft run-level JSON schema.
+- [ ] Draft file manifest JSON schema.
+- [ ] Decide how to label direct ROBERT values vs derived helper values.
+- [ ] Decide how timestamps should be formatted.
+
+### Done
+
+- [ ] Not started.
+
+---
+
+## Phase 3 — Build JSON Helper
+
+### To Do
+
+- [x] Create `robert/json_output_for_agent.py`.
+- [x] Add safe JSON writing helper.
+- [x] Add JSON-safe conversion helper for common Python, NumPy, pandas, and pathlib objects.
+- [ ] Add file manifest helper.
+- [ ] Add module summary helper.
+- [ ] Add plain-English comments to helper functions.
+- [ ] Add simple tests for helper functions.
+
+### Done
+
+- [x] Core dataset-profile helper implemented.
+
+---
+
+## Phase 4 — Add First Module JSON Output
+
+### To Do
+
+- [x] Choose first module to instrument.
+- [x] Propose exact files and functions to change.
+- [x] Wait for user approval.
+- [x] Add minimal helper call.
+- [x] Confirm existing ROBERT output is unchanged.
+- [x] Confirm JSON output is created.
+- [x] Update task tracker.
+
+### Done
+
+- [x] First module instrumented: CURATE incoming dataset profile.
+
+---
+
+## Phase 5 — Extend Across ROBERT Pipeline
+
+### To Do
+
+- [ ] Add CURATE JSON summary.
+- [ ] Add GENERATE JSON summary.
+- [ ] Add VERIFY JSON summary.
+- [ ] Add PREDICT JSON summary.
+- [ ] Add REPORT JSON summary.
+- [ ] Add run-level context JSON if appropriate.
+- [ ] Add generated file manifest.
+
+### Done
+
+- [ ] Not started.
+
+---
+
+## Phase 6 — Validate
+
+### To Do
+
+- [ ] Run a simple regression example.
+- [ ] Run a simple classification example.
+- [ ] Confirm normal ROBERT outputs still appear.
+- [ ] Confirm JSON files are valid.
+- [ ] Confirm JSON files contain expected fields.
+- [ ] Confirm no scientific outputs changed.
+- [ ] Test behavior when expected files are missing.
+- [x] Test behavior when JSON writing fails or is unavailable.
+
+### Done
+
+- [x] Manual fault-injection validation completed for JSON write failure in CURATE.
+
+---
+
+## Phase 7 — Documentation
+
+### To Do
+
+- [ ] Document what JSON files are created.
+- [ ] Document where JSON files are saved.
+- [ ] Document what each top-level field means.
+- [ ] Document whether the JSON schema is experimental.
+- [ ] Add a short plain-English explanation for chemists.
+- [ ] Update `task_tracker_plain_english.md`.
+
+### Done
+
+- [ ] Not started.
+
+---
+
+## Parking Lot
+
+Ideas to revisit later:
+
+- UI architecture: Dash, EasyROB, Vercel, Streamlit, or other.
+- Whether JSON export should become an official ROBERT feature.
+- Whether JSON output should be optional or default.
+- Whether a future LLM layer should read only `run_context.json`.
+- Whether images should be copied, referenced, or summarized in JSON.
+- Whether output directories should use a timestamped run ID.
+- Whether multiple ROBERT runs should be indexed by a central run registry.
diff --git a/json-output-for-agent/json_schema_notes.md b/json-output-for-agent/json_schema_notes.md
new file mode 100644
index 0000000..08b3c76
--- /dev/null
+++ b/json-output-for-agent/json_schema_notes.md
@@ -0,0 +1,102 @@
+# json_schema_notes.md
+
+This file records working ideas for ROBERT JSON outputs.
+
+The schema is experimental until confirmed through implementation and testing.
+
+---
+
+## Design Goals
+
+The JSON files should be:
+
+- easy for humans to read,
+- easy for a UI to load,
+- easy for an LLM to explain,
+- traceable back to ROBERT outputs,
+- stable enough to use across runs,
+- explicit about what is known and unknown.
+
+---
+
+## Basic Module Summary Schema
+
+```json
+{
+  "schema_version": "0.1",
+  "module": "CURATE",
+  "artifact_type": "module_summary",
+  "status": "completed",
+  "inputs": {},
+  "outputs": {
+    "files_created": []
+  },
+  "parameters": {},
+  "direct_robert_values": {},
+  "derived_helper_values": {},
+  "warnings": [],
+  "notes": []
+}
+```
+
+---
+
+## Basic Run Context Schema
+
+```json
+{
+  "schema_version": "0.1",
+  "artifact_type": "run_context",
+  "robert_version": null,
+  "run_id": null,
+  "created_at": null,
+  "command": null,
+  "modules": {
+    "curate": {},
+    "generate": {},
+    "verify": {},
+    "predict": {},
+    "report": {}
+  },
+  "score": {},
+  "warnings": [],
+  "file_manifest": []
+}
+```
+
+---
+
+## Basic File Manifest Schema
+
+```json
+{
+  "schema_version": "0.1",
+  "artifact_type": "file_manifest",
+  "run_id": null,
+  "created_at": null,
+  "files": [
+    {
+      "path": "PREDICT/PREDICT_data.dat",
+      "name": "PREDICT_data.dat",
+      "extension": ".dat",
+      "module": "PREDICT",
+      "size_bytes": null,
+      "modified_at": null,
+      "description": "ROBERT prediction summary data"
+    }
+  ]
+}
+```
+
+---
+
+## Open Schema Questions
+
+- Should each module write its own JSON file?
+- Should REPORT assemble the full `run_context.json`?
+- Should JSON export be controlled by a command-line option?
+- Should JSON files include full values or only summaries?
+- Should images be listed only, or should image metadata be captured?
+- Should `.dat` file contents be copied into JSON or only referenced?
+- Should file timestamps use local time or UTC?
+- Should output folders be timestamped by run?
diff --git a/json-output-for-agent/output_map.md b/json-output-for-agent/output_map.md
new file mode 100644
index 0000000..f6fe9f1
--- /dev/null
+++ b/json-output-for-agent/output_map.md
@@ -0,0 +1,174 @@
+# ROBERT Output Map
+
+## Plain-English Summary
+
+This inspection mapped where ROBERT currently writes outputs without changing ROBERT code.
+
+Main findings:
+- CURATE writes curated CSV files and a CURATE options CSV in the CURATE folder, and also creates a Pearson heatmap image.
+- GENERATE writes model databases and parameter CSV files in GENERATE/Raw_data, copies best files to GENERATE/Best_model, and creates heatmap images.
+- VERIFY mainly writes a verification plot image and logs all test values to VERIFY/VERIFY_data.dat.
+- PREDICT writes prediction CSVs, many analysis images (results, SHAP, PFI, outliers, distribution, Pearson), and logs metrics/warnings to PREDICT/PREDICT_data.dat.
+- REPORT writes ROBERT_report.pdf in the working directory (plus temporary report.css and optional report_debug.txt).
+- ROBERT score is calculated in report_utils.calc_score by combining parsed values from PREDICT_data.dat and VERIFY_data.dat.
+- The values needed for JSON export already exist in memory in dictionaries/dataframes before file writes (for example: csv_df, options_df, bo_data, PFI_dict, verify_results, verify_metrics, Xy_data, data_score).
+
+## Files Inspected
+
+- robert/curate.py
+- robert/generate.py
+- robert/generate_utils.py
+- robert/verify.py
+- robert/predict.py
+- robert/predict_utils.py
+- robert/report.py
+- robert/report_utils.py
+- robert/utils.py
+
+## Output Map
+
+| ROBERT module | file/function that creates outputs | output folder | output files created | values that could be captured in JSON | possible JSON insertion point |
+|---|---|---|---|---|---|
+| CURATE | robert/curate.py -> save_curate | CURATE | <input>_CURATE.csv, optional <input>_CURATE_<MODEL>.csv, CURATE_options.csv | filtered descriptor list, model-specific descriptor lists, y, ignore, names, class label mapping, output file names | At end of save_curate right after each to_csv call and after options_df to_csv |
+| CURATE | robert/utils.py -> pearson_map (called from curate.__init__) | CURATE | Pearson_heatmap.png (if descriptors <= 30) | descriptor count, correlation matrix summary, max abs correlation, generated file path | In pearson_map after plt.savefig and before log write |
+| CURATE | robert/utils.py -> Logger via load_variables + finish_print | CURATE | CURATE_data.dat | all plain-text curation messages, counts, warnings, elapsed time | In finish_print just before log.finalize |
+| GENERATE | robert/generate_utils.py -> BO_workflow | GENERATE/Raw_data/No_PFI | <MODEL>_db.csv, <MODEL>.csv | bo_data (model/type/kfold/repeat_kfolds/seed/error_type/y/names/X_descriptors/params/combined metric), set split labels | In BO_workflow immediately after db csv and params csv writes |
+| GENERATE | robert/generate_utils.py -> save_pfi_csv | GENERATE/Raw_data/PFI | <MODEL>_PFI.csv, optional <MODEL>_PFI_db.csv | selected descriptors after PFI, combined metric with PFI, class label mapping, split | In save_pfi_csv after csv_PFI_df.to_csv and after _PFI_db write |
+| GENERATE | robert/generate_utils.py -> detect_best | GENERATE/Best_model/(No_PFI or PFI) | copied best params csv and best _db.csv | winning model file name, best combined metric, selection criterion (min for rmse/mae, max otherwise) | In detect_best after best file copy operations |
+| GENERATE | robert/utils.py -> create_heatmap (via heatmap_workflow) | GENERATE/Raw_data | Heatmap_ML_models_No_PFI.png, Heatmap_ML_models_PFI.png | per-model combined metric table used for heatmap, image path | In create_heatmap after plt.savefig |
+| GENERATE | robert/utils.py -> Logger via load_variables + finish_print | GENERATE | GENERATE_data.dat | BO summary lines, per-model logs, elapsed time | In finish_print before finalize |
+| VERIFY | robert/verify.py -> verify.__init__/analyze_tests/print_verify | VERIFY (log) | VERIFY_data.dat | verify_results dict (CV_score, sorted_CV_score, y_mean, y_shuffle, onehot, thresholds, pass/fail), verify_metrics dict | In verify.__init__ after analyze_tests and before print_verify |
+| VERIFY | robert/utils.py -> plot_metrics | VERIFY | VERIFY_tests_<model>_<suffix>.png | verify_metrics bars/colors/thresholds, plotted metric values | In plot_metrics after plt.savefig |
+| PREDICT | robert/predict_utils.py -> save_predictions | PREDICT and PREDICT/csv_test | <MODEL>_<suffix>.csv, csv_test/<external>_<MODEL>_<suffix>.csv | df_results table, external predictions table, conformal half-width, class label reconversion, set labels | In save_predictions immediately after each to_csv |
+| PREDICT | robert/utils.py -> graph_reg/graph_clas | PREDICT and PREDICT/csv_test | Results_*.png, CV_variability_*.png, CV_train_valid_predict_*.png | y_true/y_pred arrays, prediction SD arrays, plotted set type, pred range tracked in Xy_data | In graph_reg/graph_clas after plt.savefig |
+| PREDICT | robert/utils.py -> shap_analysis | PREDICT | SHAP_*.png | SHAP min/max per descriptor, descriptor ranking | In shap_analysis right after shap values computed and after plt.savefig |
+| PREDICT | robert/utils.py -> PFI_plot | PREDICT | PFI_*.png | permutation importances means/stds, sorted descriptor importance | In PFI_plot after plt.savefig |
+| PREDICT | robert/utils.py -> outlier_plot | PREDICT | Outliers_*.png | outlier SD values, outlier names, outlier counts/percentages | In outlier_plot after outlier_filter and after plt.savefig |
+| PREDICT | robert/utils.py -> distribution_plot | PREDICT | y_distribution_*.png | quartile/class distribution counts, imbalance warnings | In distribution_plot after y_dist_dict built and after final file move |
+| PREDICT | robert/utils.py -> pearson_map (via pearson_map_predict) | PREDICT | Pearson_heatmap_No_PFI.png, Pearson_heatmap_PFI.png (if <= 30 descriptors) | correlation matrix, max abs correlation pair, warning level | In pearson_map after plt.savefig |
+| PREDICT | robert/utils.py -> Logger via load_variables + finish_print | PREDICT | PREDICT_data.dat | all prediction summaries, metrics, warnings, elapsed time | In finish_print before finalize |
+| REPORT | robert/report_utils.py -> make_report | working directory | ROBERT_report.pdf | final assembled HTML string, css filename list, output path | In make_report after make_pdf and write_bytes |
+| REPORT | robert/report.py -> report.__init__ | working directory | temporary report.css, optional report_debug.txt | report_html string, module section fragments, eval_only flag | In report.__init__ after report_html completion and before make_report |
+| REPORT | robert/report.py + robert/report_utils.py -> print_score/calc_score | in-memory during report creation | no direct score file (score appears in report and section data) | data_score dict with all intermediate score components and final robert_score_<suffix> | In report.print_score after calc_score call for each suffix |
+
+## .dat File Map
+
+Primary creation mechanism:
+- robert/utils.py defines Logger(filein, append, suffix="dat") which opens file path filein_append.dat in write mode.
+- robert/utils.py load_variables creates Logger at module startup for all modules except REPORT.
+- robert/utils.py finish_print writes elapsed time and closes the dat log with finalize().
+
+Expected dat outputs from core modules:
+- CURATE/CURATE_data.dat
+- GENERATE/GENERATE_data.dat
+- VERIFY/VERIFY_data.dat
+- PREDICT/PREDICT_data.dat
+
+Other dat usage:
+- report_utils.repro_info reads <module>/<module>_data.dat files to build report sections.
+- report.py reads PREDICT/PREDICT_data.dat in multiple sections (warnings, metrics, predictions).
+
+## Plot/Image Output Map
+
+Main producers and files:
+- CURATE: Pearson_heatmap.png from robert/utils.py pearson_map.
+- GENERATE: Heatmap_ML_models_No_PFI.png and Heatmap_ML_models_PFI.png from robert/utils.py create_heatmap.
+- VERIFY: VERIFY_tests_*.png from robert/utils.py plot_metrics.
+- PREDICT:
+  - Results_*.png and/or CV_train_valid_predict_*.png from graph_reg/graph_clas.
+  - CV_variability_*.png from graph_reg(sd_graph=True).
+  - SHAP_*.png from shap_analysis.
+  - PFI_*.png from PFI_plot.
+  - Outliers_*.png from outlier_plot.
+  - y_distribution_*.png from distribution_plot.
+  - Pearson_heatmap_No_PFI.png and Pearson_heatmap_PFI.png from pearson_map.
+  - External-set plots in PREDICT/csv_test from graph_reg/graph_clas with csv_test=True.
+
+## ROBERT Score and Report Map
+
+Where score is calculated:
+- robert/report.py print_score calls report_utils.calc_score(dat_files, suffix, pred_type, data_score).
+- robert/report_utils.py calc_score combines:
+  - get_predict_scores output parsed from PREDICT_data.dat.
+  - get_verify_scores output parsed from VERIFY_data.dat.
+  - Additional arithmetic for regression/classification to compute robert_score_No PFI and robert_score_PFI.
+
+Where PDF is written:
+- robert/report_utils.py make_report writes ROBERT_report.pdf to current working directory.
+- robert/report.py prepares report_html and temporary report.css before make_report.
+
+## Safest Future JSON Export Points
+
+Smallest safe insertion points with minimal behavioral risk:
+- CURATE: end of save_curate after CSV writes (already has all dataframes/options in hand).
+- GENERATE:
+  - end of BO_workflow after writing model db and params CSV.
+  - end of save_pfi_csv after writing PFI CSV(s).
+  - end of detect_best after best-file copy.
+- VERIFY: in verify.__init__ after analyze_tests returns verify_results and verify_metrics, before print_verify.
+- PREDICT:
+  - end of save_predictions after base and external CSV writes.
+  - after each analytics function computes in-memory outputs (shap_analysis, PFI_plot, outlier_plot, distribution_plot), before/after image save.
+- REPORT:
+  - inside print_score after each calc_score call to capture fully assembled data_score.
+  - inside make_report immediately after PDF write for final report artifact metadata.
+
+Why these are safest:
+- They are post-computation points where all needed values are already assembled.
+- They are immediately adjacent to existing output writes.
+- They avoid changing model training, prediction, and scoring algorithms.
+
+## Risks
+
+- REPORT score currently parses text from dat logs; changing dat text format later could silently break score extraction.
+- Some outputs are conditional (for example Pearson heatmap skipped when descriptor count > 30, external csv_test artifacts only when csv_test provided).
+- Ordering assumptions exist in report image pairing (No_PFI vs PFI order handling).
+- If JSON writes are added directly into critical loops, accidental performance impact is possible.
+- If JSON serialization is attempted on raw numpy/pandas objects without conversion, write failures can occur.
+
+## Proposed First Implementation Step
+
+Implement one read-only helper module first (no hooks yet), for example robert/json_output_for_agent.py, with:
+- safe_json_dump(data, path)
+- to_json_safe(obj) for pandas/numpy/pathlib/scalars/lists/dicts
+- write_module_artifact(module_name, artifact_type, payload, destination)
+
+Then add only one hook in CURATE save_curate after CURATE_options.csv write, because that point is simple, deterministic, and already has clean metadata.
+
+## Dataset Profile JSON Artifact (Implemented)
+
+What was added:
+- New helper module: robert/json_output_for_agent.py
+- New CURATE hook: robert/curate.py in `curate.__init__`, immediately after `load_variables(...)` and before `load_database(...)`
+- New output file in normal runs: CURATE/dataset_profile.json
+
+Why this insertion point was selected:
+- It is the earliest practical place with access to `csv_name`, `y`, and `ignore`.
+- The helper reads the input file independently and writes one additive artifact.
+- The hook is fail-soft (try/except + JSON audit record), so CURATE behavior is unchanged if JSON writing fails.
+
+Standard ROBERT output protection rule (implemented):
+- The JSON layer does not write status messages to standard ROBERT outputs.
+- JSON-layer success/failure is written only to `CURATE/json_output_audit.json`.
+- Standard outputs such as `CURATE/CURATE_data.dat`, curated CSVs, options CSV, and images remain untouched by JSON-layer status.
+
+Failure-tolerance validation completed:
+- Baseline run created normal CURATE outputs plus `dataset_profile.json`.
+- A simulated JSON write failure was injected by monkeypatching `write_json` to raise.
+- CURATE still completed and produced standard outputs:
+  - CURATE_data.dat
+  - CURATE_options.csv
+  - Pearson_heatmap.png
+  - model-specific curated CSVs and general curated CSV
+- JSON-layer status was recorded in `CURATE/json_output_audit.json`:
+  - success events for normal runs
+  - failure events with error type/message for simulated failures
+
+## Open Questions
+
+- Should JSON export be always on, or behind an option flag?
+- Should JSON files live inside each module folder (CURATE, GENERATE, etc.) or in one central folder?
+- Should each module write one summary JSON or multiple artifact JSON files?
+- Do we need a run-level manifest file that indexes every generated artifact path?
+- For REPORT, should we store only final data_score or also parsed intermediate values from get_predict_scores/get_verify_scores?
+- Should JSON writes fail-soft (warn and continue) to guarantee no behavior change in scientific outputs?
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
new file mode 100644
index 0000000..cf08e68
--- /dev/null
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -0,0 +1,208 @@
+# task_tracker_plain_english.md
+
+This file records what has been done in plain language.
+
+It should be updated after every meaningful project step.
+
+The goal is that a chemist can read this file and understand the project history without opening the code.
+
+---
+
+## Current Project Goal
+
+We are adding structured JSON outputs to ROBERT.
+
+These JSON files should record information ROBERT already creates during a run.
+
+The purpose is to make ROBERT results easier to inspect later through a user interface or optional explanation tool.
+
+We are not changing ROBERT's scientific behavior.
+
+---
+
+## Running Log
+
+### Entry 001
+
+Date: YYYY-MM-DD
+
+Status: Project setup started.
+
+What we decided:
+- We will work in small steps.
+- The existing ROBERT code is the source of truth.
+- We will inspect before changing.
+- The agent must propose a plan before implementation.
+- The user must approve before code changes.
+- We will minimize changes to existing ROBERT files.
+- We will use helper functions where possible.
+- We will track progress in this file.
+
+Files created or planned:
+- `AGENTS.md`
+- `PROJECT_RULES.md`
+- `TASKS.md`
+- `task_tracker_plain_english.md`
+
+Confirmed results:
+- No code has been changed yet.
+
+Uncertainties:
+- We have not yet inspected where all ROBERT outputs are created.
+- We have not yet decided the final JSON schema.
+- We have not yet decided whether JSON export should always run or be controlled by an option.
+
+Next step:
+- Inspect the ROBERT code to find where CURATE, GENERATE, VERIFY, PREDICT, and REPORT create outputs.
+
+### Entry 002
+
+Date: 2026-05-27
+
+Goal of this step:
+- Inspect ROBERT outputs and create a durable output map before any code modification.
+
+What changed:
+- We inspected CURATE, GENERATE, VERIFY, PREDICT, REPORT, and shared utility/report helper files.
+- We documented where CSV files, image files, dat files, and the PDF report are created.
+- We documented where ROBERT score values are calculated.
+- We documented where values are already in memory before being written.
+- We identified minimal and safe future points where JSON helper calls can be added later.
+
+Files changed:
+- `json-output-for-agent/output_map.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+- `json-output-for-agent/TASKS.md`
+
+Why this change was made:
+- To prepare a low-risk JSON export plan that does not change ROBERT scientific behavior.
+
+How this was tested:
+- Manual code inspection only.
+- No ROBERT source code was edited.
+- No runtime behavior was changed.
+
+Confirmed results:
+- Output creation points were mapped for all requested modules.
+- Dat file creation flow was mapped through the shared Logger and finish_print functions.
+- Image/plot creation points were mapped across CURATE, GENERATE, VERIFY, and PREDICT.
+- PDF report creation and ROBERT score calculation flow were mapped in REPORT/report_utils.
+
+What remains uncertain:
+- Final JSON schema details are still undecided.
+- Whether JSON export should always run or be optional is still undecided.
+- Exact naming/location convention for JSON artifacts is still undecided.
+
+Next suggested step:
+- Propose one minimal first implementation: add a JSON helper module and one JSON write call in CURATE after `CURATE_options.csv` is written.
+
+### Entry 003
+
+Date: 2026-05-28
+
+Goal of this step:
+- Implement the first JSON artifact as an incoming dataset profile.
+- Confirm that CURATE still finishes normally if JSON writing fails.
+
+What changed:
+- Added a new helper module: robert/json_output_for_agent.py.
+- Added a fail-soft JSON hook in robert/curate.py immediately after load_variables().
+- The helper now writes CURATE/dataset_profile.json during normal CURATE runs.
+- The CURATE hook is wrapped in try/except and does not stop execution.
+
+Files changed:
+- `robert/json_output_for_agent.py`
+- `robert/curate.py`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- To add the first machine-readable artifact requested for UI/agent workflows while preserving existing ROBERT behavior.
+
+How this was tested:
+- Baseline CURATE run:
+	- `python -m robert --curate --csv_name tests/Robert_example.csv --y Target_values --ignore Name --names Name`
+	- Confirmed normal CURATE outputs plus `CURATE/dataset_profile.json`.
+- Fault-injection CURATE run:
+	- Monkeypatched `write_json` to raise `RuntimeError('simulated json write failure')`.
+	- Confirmed CURATE completed and generated standard outputs.
+	- Confirmed JSON failure was recorded in `CURATE/json_output_audit.json`.
+
+### Entry 004
+
+Date: 2026-05-28
+
+Goal of this step:
+- Enforce the standard ROBERT output protection rule.
+- Ensure JSON-layer status is never written into standard ROBERT files.
+
+What changed:
+- Removed JSON-layer status logging to the standard CURATE logger in robert/curate.py.
+- Added write_json_output_audit(...) helper in robert/json_output_for_agent.py.
+- Added dedicated audit artifact CURATE/json_output_audit.json for JSON-layer events.
+- CURATE now records dataset profile success/failure only in the audit JSON file.
+
+Files changed:
+- `robert/curate.py`
+- `robert/json_output_for_agent.py`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+- `json-output-for-agent/output_map.md`
+
+Why this change was made:
+- To keep the JSON layer invisible to all standard ROBERT outputs.
+- To guarantee that .dat/.csv/image and other standard files are not modified by JSON-layer status messages.
+
+How this was tested:
+- Baseline CURATE run confirmed:
+	- Standard CURATE outputs are produced.
+	- CURATE/dataset_profile.json is produced.
+	- CURATE/json_output_audit.json records success.
+	- CURATE/CURATE_data.dat contains no JSON-layer status text.
+- Fault-injection run (write_json monkeypatched to raise) confirmed:
+	- CURATE still completes.
+	- Standard CURATE outputs are still produced.
+	- CURATE/CURATE_data.dat still contains no JSON-layer status text.
+	- CURATE/json_output_audit.json records failure with error type and message.
+
+Confirmed results:
+- JSON-layer status is now isolated to JSON audit artifacts.
+- Standard ROBERT outputs are unchanged by JSON success/failure state.
+
+What remains uncertain:
+- An automated unit test dedicated to JSON audit edge cases is not yet added.
+
+Next suggested step:
+- Stop here per scope; do not extend beyond this protection fix.
+
+---
+
+## Template for Future Entries
+
+### Entry XXX
+
+Date: YYYY-MM-DD
+
+Goal of this step:
+-
+
+What changed:
+-
+
+Files changed:
+-
+
+Why this change was made:
+-
+
+How this was tested:
+-
+
+Confirmed results:
+-
+
+What remains uncertain:
+-
+
+Next suggested step:
+-
diff --git a/robert/curate.py b/robert/curate.py
index 179352d..4c62add 100644
--- a/robert/curate.py
+++ b/robert/curate.py
@@ -62,6 +62,7 @@
 import time
 import os
 import pandas as pd
+from robert.json_output_for_agent import profile_input_dataset, write_json, write_json_output_audit
 from robert.utils import (load_variables, finish_print, load_database, pearson_map,
                           check_clas_problem, categorical_transform, correlation_filter)
 
@@ -83,6 +84,41 @@ def __init__(self, **kwargs):
         # load default and user-specified variables
         self.args = load_variables(kwargs, "curate")
 
+        # Save a raw-input dataset profile JSON for downstream UI/agent workflows.
+        # This is additive and fail-soft: any JSON issue must not affect CURATE outputs.
+        dataset_profile_path = self.args.destination.joinpath("dataset_profile.json")
+        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+        try:
+            dataset_profile = profile_input_dataset(self.args.csv_name, self.args.y, self.args.ignore)
+            json_write_ok = write_json(dataset_profile, dataset_profile_path)
+            if not json_write_ok:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="CURATE",
+                    attempted_output_path=dataset_profile_path,
+                    attempted=True,
+                    succeeded=False,
+                    error=RuntimeError("dataset_profile_json_write_returned_false"),
+                )
+            else:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="CURATE",
+                    attempted_output_path=dataset_profile_path,
+                    attempted=True,
+                    succeeded=True,
+                    error=None,
+                )
+        except Exception as json_error:
+            _ = write_json_output_audit(
+                json_audit_path,
+                module="CURATE",
+                attempted_output_path=dataset_profile_path,
+                attempted=True,
+                succeeded=False,
+                error=json_error,
+            )
+
         # load database, discard user-defined descriptors and perform data checks
         csv_df,_,_ = load_database(self,self.args.csv_name,"curate")
 
diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
new file mode 100644
index 0000000..5944d87
--- /dev/null
+++ b/robert/json_output_for_agent.py
@@ -0,0 +1,409 @@
+"""Helpers for additive JSON artifacts used by the agent-facing UI layer.
+
+These helpers are intentionally fail-soft and do not modify ROBERT calculations.
+"""
+
+from __future__ import annotations
+
+import json
+from pathlib import Path
+from datetime import datetime, timezone
+from typing import Any, Dict, List
+
+import numpy as np
+import pandas as pd
+
+
+def _read_raw_csv(csv_path: str | Path) -> pd.DataFrame:
+    """Read the incoming CSV with separator autodetection to preserve raw intake facts."""
+
+    return pd.read_csv(csv_path, sep=None, engine="python", encoding="utf-8")
+
+
+def _to_json_safe(obj: Any) -> Any:
+    """Convert pandas/numpy/path values into standard JSON-serializable Python types."""
+
+    if isinstance(obj, Path):
+        return str(obj)
+
+    if obj is None:
+        return None
+
+    if isinstance(obj, (pd.Series, pd.Index)):
+        return [_to_json_safe(x) for x in obj.tolist()]
+
+    if isinstance(obj, np.ndarray):
+        return [_to_json_safe(x) for x in obj.tolist()]
+
+    if pd.api.types.is_scalar(obj) and pd.isna(obj):
+        return None
+
+    if isinstance(obj, (np.bool_, bool)):
+        return bool(obj)
+
+    if isinstance(obj, (np.integer,)):
+        return int(obj)
+
+    if isinstance(obj, (np.floating, float)):
+        if np.isfinite(obj):
+            return float(obj)
+        return None
+
+    if isinstance(obj, (pd.Timestamp,)):
+        return obj.isoformat()
+
+    if isinstance(obj, (list, tuple, set)):
+        return [_to_json_safe(x) for x in obj]
+
+    if isinstance(obj, dict):
+        return {str(k): _to_json_safe(v) for k, v in obj.items()}
+
+    return obj
+
+
+def _is_boolean_like(series: pd.Series) -> bool:
+    """Detect columns that behave like booleans even when encoded as strings or 0/1."""
+
+    non_null = series.dropna()
+    if non_null.empty:
+        return False
+
+    lowered = non_null.astype(str).str.strip().str.lower()
+    allowed = {"0", "1", "true", "false", "yes", "no", "y", "n", "t", "f"}
+    uniques = set(lowered.unique())
+    return len(uniques) <= 2 and uniques.issubset(allowed)
+
+
+def _type_label(series: pd.Series) -> str:
+    """Return a simple, observable type label for a column."""
+
+    if pd.api.types.is_bool_dtype(series) or _is_boolean_like(series):
+        return "boolean_like"
+
+    if pd.api.types.is_numeric_dtype(series):
+        return "numeric"
+
+    non_null = series.dropna()
+    if non_null.empty:
+        return "unknown"
+
+    if pd.api.types.is_string_dtype(series) or series.dtype == "object":
+        unique_count = non_null.nunique(dropna=True)
+        ratio = unique_count / max(len(non_null), 1)
+        avg_len = non_null.astype(str).str.len().mean()
+        if ratio > 0.5 or avg_len > 30:
+            return "text"
+        return "categorical"
+
+    return "categorical"
+
+
+def measure_dataset_shape(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    return {
+        "number_of_rows": int(len(raw_df)),
+        "number_of_columns": int(len(raw_df.columns)),
+        "column_names": [str(c) for c in raw_df.columns],
+        "column_order": [str(c) for c in raw_df.columns],
+        "duplicate_row_count": int(raw_df.duplicated().sum()),
+        "duplicate_column_count": int(raw_df.T.duplicated().sum()),
+    }
+
+
+def measure_missingness(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    total_cells = int(raw_df.shape[0] * raw_df.shape[1])
+    missing_by_col = raw_df.isna().sum()
+    total_missing = int(missing_by_col.sum())
+    rows_with_any_missing = int(raw_df.isna().any(axis=1).sum())
+
+    def _cols_over(threshold: float) -> List[str]:
+        pct = (missing_by_col / max(len(raw_df), 1)) * 100.0
+        return [str(col) for col in pct.index if pct.loc[col] > threshold]
+
+    return {
+        "total_missing_values": total_missing,
+        "percent_missing_overall": float((100.0 * total_missing / total_cells) if total_cells else 0.0),
+        "columns_with_missing_values": [str(c) for c in missing_by_col.index if int(missing_by_col[c]) > 0],
+        "missing_values_by_column": {str(c): int(v) for c, v in missing_by_col.items()},
+        "rows_with_any_missing_value": rows_with_any_missing,
+        "percent_rows_with_missing": float((100.0 * rows_with_any_missing / len(raw_df)) if len(raw_df) else 0.0),
+        "columns_over_5_percent_missing": _cols_over(5.0),
+        "columns_over_20_percent_missing": _cols_over(20.0),
+        "columns_over_50_percent_missing": _cols_over(50.0),
+    }
+
+
+def measure_column_types(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    numeric_columns: List[str] = []
+    categorical_columns: List[str] = []
+    text_columns: List[str] = []
+    boolean_like_columns: List[str] = []
+    constant_columns: List[str] = []
+    mostly_constant_columns: List[str] = []
+    mixed_type_columns: List[str] = []
+
+    for col in raw_df.columns:
+        series = raw_df[col]
+        label = _type_label(series)
+
+        if label == "numeric":
+            numeric_columns.append(str(col))
+        elif label == "text":
+            text_columns.append(str(col))
+        elif label == "boolean_like":
+            boolean_like_columns.append(str(col))
+        else:
+            categorical_columns.append(str(col))
+
+        non_null = series.dropna()
+        if not non_null.empty:
+            unique_values = non_null.nunique(dropna=True)
+            if unique_values == 1:
+                constant_columns.append(str(col))
+            else:
+                top_freq = non_null.value_counts(dropna=True).iloc[0]
+                if (top_freq / len(non_null)) >= 0.95:
+                    mostly_constant_columns.append(str(col))
+
+            python_types = {type(v).__name__ for v in non_null.head(1000).tolist()}
+            if len(python_types) > 1:
+                mixed_type_columns.append(str(col))
+
+    return {
+        "numeric_columns": numeric_columns,
+        "categorical_columns": categorical_columns,
+        "text_columns": text_columns,
+        "boolean_like_columns": boolean_like_columns,
+        "constant_columns": constant_columns,
+        "mostly_constant_columns": mostly_constant_columns,
+        "mixed_type_columns": mixed_type_columns,
+    }
+
+
+def measure_per_column_stats(raw_df: pd.DataFrame) -> Dict[str, Dict[str, Any]]:
+    per_column: Dict[str, Dict[str, Any]] = {}
+
+    for col in raw_df.columns:
+        series = raw_df[col]
+        non_null = series.dropna()
+        example_values = [_to_json_safe(v) for v in non_null.drop_duplicates().head(5).tolist()]
+
+        per_column[str(col)] = {
+            "inferred_type": _type_label(series),
+            "non_null_count": int(non_null.shape[0]),
+            "unique_value_count": int(non_null.nunique(dropna=True)),
+            "example_values": example_values,
+        }
+
+    return per_column
+
+
+def measure_target_profile(raw_df: pd.DataFrame, y: str) -> Dict[str, Any]:
+    if y not in raw_df.columns:
+        return {
+            "target_name": y,
+            "target_missing_count": None,
+            "target_unique_count": None,
+            "target_min": None,
+            "target_max": None,
+            "target_mean": None,
+            "target_median": None,
+            "target_standard_deviation": None,
+            "target_skew_estimate": None,
+            "target_value_counts_if_categorical": {},
+            "target_type_guess": "missing",
+            "possible_problem_type": "unknown",
+            "regression_likely": False,
+            "classification_likely": False,
+            "ambiguous": True,
+        }
+
+    series = raw_df[y]
+    non_null = series.dropna()
+    unique_count = int(non_null.nunique(dropna=True))
+    target_label = _type_label(series)
+
+    numeric_non_null = pd.to_numeric(non_null, errors="coerce").dropna()
+    has_numeric = not numeric_non_null.empty and len(numeric_non_null) == len(non_null)
+
+    classification_likely = bool((target_label in {"categorical", "boolean_like"}) or unique_count <= 10)
+    regression_likely = bool(has_numeric and unique_count > 10)
+    ambiguous = bool(classification_likely == regression_likely)
+
+    if classification_likely:
+        value_counts = {str(k): int(v) for k, v in non_null.value_counts(dropna=True).to_dict().items()}
+    else:
+        value_counts = {}
+
+    if has_numeric and len(numeric_non_null) > 0:
+        target_min = float(numeric_non_null.min())
+        target_max = float(numeric_non_null.max())
+        target_mean = float(numeric_non_null.mean())
+        target_median = float(numeric_non_null.median())
+        target_std = float(numeric_non_null.std()) if len(numeric_non_null) > 1 else 0.0
+        target_skew = float(numeric_non_null.skew()) if len(numeric_non_null) > 2 else 0.0
+    else:
+        target_min = None
+        target_max = None
+        target_mean = None
+        target_median = None
+        target_std = None
+        target_skew = None
+
+    if classification_likely and not regression_likely:
+        problem_type = "classification"
+    elif regression_likely and not classification_likely:
+        problem_type = "regression"
+    else:
+        problem_type = "ambiguous"
+
+    return {
+        "target_name": str(y),
+        "target_missing_count": int(series.isna().sum()),
+        "target_unique_count": unique_count,
+        "target_min": target_min,
+        "target_max": target_max,
+        "target_mean": target_mean,
+        "target_median": target_median,
+        "target_standard_deviation": target_std,
+        "target_skew_estimate": target_skew,
+        "target_value_counts_if_categorical": value_counts,
+        "target_type_guess": target_label,
+        "possible_problem_type": problem_type,
+        "regression_likely": regression_likely,
+        "classification_likely": classification_likely,
+        "ambiguous": ambiguous,
+    }
+
+
+def measure_descriptor_counts(raw_df: pd.DataFrame, y: str, ignore: List[str]) -> Dict[str, Any]:
+    ignore_set = set(ignore or [])
+    descriptors = [c for c in raw_df.columns if c != y and c not in ignore_set]
+    descriptor_df = raw_df[descriptors] if descriptors else pd.DataFrame(index=raw_df.index)
+
+    numeric = []
+    categorical = []
+    text = []
+    constant = []
+    near_constant = []
+    high_missing = []
+
+    for col in descriptors:
+        series = raw_df[col]
+        label = _type_label(series)
+        if label == "numeric":
+            numeric.append(str(col))
+        elif label == "text":
+            text.append(str(col))
+        else:
+            categorical.append(str(col))
+
+        non_null = series.dropna()
+        if not non_null.empty:
+            unique_vals = non_null.nunique(dropna=True)
+            if unique_vals == 1:
+                constant.append(str(col))
+            else:
+                top_freq = non_null.value_counts(dropna=True).iloc[0]
+                if (top_freq / len(non_null)) >= 0.95:
+                    near_constant.append(str(col))
+
+        missing_pct = (float(series.isna().sum()) / len(raw_df) * 100.0) if len(raw_df) else 0.0
+        if missing_pct > 20.0:
+            high_missing.append(str(col))
+
+    return {
+        "initial_descriptor_count": int(len(descriptors)),
+        "numeric_descriptor_count": int(len(numeric)),
+        "categorical_descriptor_count": int(len(categorical)),
+        "text_descriptor_count": int(len(text)),
+        "constant_descriptor_count": int(len(constant)),
+        "near_constant_descriptor_count": int(len(near_constant)),
+        "high_missing_descriptor_count": int(len(high_missing)),
+    }
+
+
+def profile_input_dataset(csv_path: str | Path, y: str, ignore: List[str] | None = None) -> Dict[str, Any]:
+    """Build a raw-input dataset profile JSON payload from the incoming CSV file."""
+
+    raw_df = _read_raw_csv(csv_path)
+    ignore = ignore or []
+
+    payload = {
+        "schema_version": "0.1",
+        "artifact_type": "incoming_dataset_profile",
+        "source_csv": str(csv_path),
+        "dataset_shape": measure_dataset_shape(raw_df),
+        "missingness": measure_missingness(raw_df),
+        "column_types": measure_column_types(raw_df),
+        "per_column": measure_per_column_stats(raw_df),
+        "target_profile": measure_target_profile(raw_df, y),
+        "descriptor_counts": measure_descriptor_counts(raw_df, y, ignore),
+    }
+    return _to_json_safe(payload)
+
+
+def write_json(data: Dict[str, Any], output_path: str | Path) -> bool:
+    """Write JSON to disk in a fail-safe way; returns False when writing fails."""
+
+    out = Path(output_path)
+    try:
+        out.parent.mkdir(parents=True, exist_ok=True)
+        with out.open("w", encoding="utf-8") as handle:
+            json.dump(_to_json_safe(data), handle, indent=2, sort_keys=False, ensure_ascii=False)
+        return True
+    except Exception:
+        return False
+
+
+def write_json_output_audit(
+    audit_path: str | Path,
+    module: str,
+    attempted_output_path: str | Path,
+    attempted: bool,
+    succeeded: bool,
+    error: Exception | None = None,
+) -> bool:
+    """Write a JSON-layer audit record without touching standard ROBERT output files."""
+
+    event = {
+        "timestamp": datetime.now(timezone.utc).isoformat(),
+        "module": str(module),
+        "layer": "json-output-for-agent",
+        "layer_note": "This audit belongs to the JSON-output-for-agent layer and does not modify standard ROBERT outputs.",
+        "artifact": "dataset_profile.json",
+        "attempted": bool(attempted),
+        "succeeded": bool(succeeded),
+        "attempted_output_path": str(attempted_output_path),
+        "error_type": type(error).__name__ if error is not None else None,
+        "error_message": str(error) if error is not None else None,
+    }
+
+    out = Path(audit_path)
+    try:
+        out.parent.mkdir(parents=True, exist_ok=True)
+        payload: Dict[str, Any] = {
+            "schema_version": "0.1",
+            "artifact_type": "json_output_audit",
+            "module": str(module),
+            "events": [],
+        }
+        if out.exists():
+            try:
+                with out.open("r", encoding="utf-8") as handle:
+                    existing = json.load(handle)
+                if isinstance(existing, dict):
+                    payload.update(existing)
+            except Exception:
+                pass
+
+        events = payload.get("events", [])
+        if not isinstance(events, list):
+            events = []
+        events.append(event)
+        payload["events"] = events
+
+        with out.open("w", encoding="utf-8") as handle:
+            json.dump(_to_json_safe(payload), handle, indent=2, sort_keys=False, ensure_ascii=False)
+        return True
+    except Exception:
+        return False

From 8175f197b19bea66d9d77e667fef48662184e4e6 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Thu, 28 May 2026 09:16:39 -0400
Subject: [PATCH 02/21] changed gitignore

---
 .gitignore | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/.gitignore b/.gitignore
index 05f3e66..bacabdb 100644
--- a/.gitignore
+++ b/.gitignore
@@ -107,6 +107,7 @@ celerybeat.pid
 
 # Environments
 .env
+.env.*
 .venv
 env/
 venv/
@@ -114,6 +115,13 @@ ENV/
 env.bak/
 venv.bak/
 
+# Root-level ROBERT generated run outputs
+/CURATE/
+/GENERATE/
+/VERIFY/
+/PREDICT/
+/REPORT/
+
 # Spyder project settings
 .spyderproject
 .spyproject

From 007dc0bf6384298a6d7e01f763caec1203b714a5 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Thu, 28 May 2026 09:54:35 -0400
Subject: [PATCH 03/21] added wrapper to timestamp robert runs

---
 .gitignore                                    |   3 +
 json-output-for-agent/AGENTS.md               |  17 ++
 json-output-for-agent/PROJECT_RULES.md        |   6 +
 json-output-for-agent/README.md               |   8 +-
 json-output-for-agent/TASKS.md                |  24 +++
 .../scripts/run_robert_timestamped.py         | 184 ++++++++++++++++++
 .../task_tracker_plain_english.md             |  37 ++++
 7 files changed, 277 insertions(+), 2 deletions(-)
 create mode 100644 json-output-for-agent/scripts/run_robert_timestamped.py

diff --git a/.gitignore b/.gitignore
index bacabdb..37a6638 100644
--- a/.gitignore
+++ b/.gitignore
@@ -122,6 +122,9 @@ venv.bak/
 /PREDICT/
 /REPORT/
 
+# Local project archive created by the timestamped wrapper
+/json-output-for-agent/runs/
+
 # Spyder project settings
 .spyderproject
 .spyproject
diff --git a/json-output-for-agent/AGENTS.md b/json-output-for-agent/AGENTS.md
index dd9bada..4cde457 100644
--- a/json-output-for-agent/AGENTS.md
+++ b/json-output-for-agent/AGENTS.md
@@ -39,6 +39,23 @@ The preferred strategy is to add helper functions in one project-specific helper
 
 ---
 
+## Standard Output Preservation Rule
+
+Normal ROBERT outputs must remain in their default root locations.
+
+This includes `.dat`, `.csv`, image files, and `ROBERT_report.pdf` behavior.
+
+If a timestamped run archive is used, it must be copy-only:
+
+- run ROBERT normally,
+- do not reroute ROBERT output destinations,
+- do not modify default output paths,
+- after completion, duplicate generated files into `json-output-for-agent/runs/<timestamp>_<input>/`.
+
+The wrapper archive is a project-side mirror, not a replacement output path.
+
+---
+
 ## Project Folder Convention
 
 Use one dedicated project folder for this work:
diff --git a/json-output-for-agent/PROJECT_RULES.md b/json-output-for-agent/PROJECT_RULES.md
index 3cd32f7..480f98f 100644
--- a/json-output-for-agent/PROJECT_RULES.md
+++ b/json-output-for-agent/PROJECT_RULES.md
@@ -72,6 +72,12 @@ Not allowed without explicit approval:
 - introducing network/API calls,
 - making LLM calls part of standard ROBERT execution.
 
+For timestamped run archives:
+
+- preserve standard ROBERT root output behavior,
+- do not change default output destinations,
+- use copy-only duplication into `json-output-for-agent/runs/<timestamp>_<input>/`.
+
 ---
 
 ## Comment Rule
diff --git a/json-output-for-agent/README.md b/json-output-for-agent/README.md
index 42e90ce..2f11ec4 100644
--- a/json-output-for-agent/README.md
+++ b/json-output-for-agent/README.md
@@ -25,6 +25,10 @@ The project does not change ROBERT's scientific behavior.
 
 ## Current Priority
 
-Map where ROBERT creates outputs across CURATE, GENERATE, VERIFY, PREDICT, and REPORT.
+Preserve normal ROBERT output behavior while adding project-side JSON/export support.
 
-No code should be changed until the relevant files are inspected and a plan is approved.
+Current wrapper policy:
+- ROBERT still writes normal outputs in default root folders.
+- A timestamped archive wrapper duplicates generated outputs into:
+  - `json-output-for-agent/runs/<timestamp>_<input_csv_stem>/`
+- The archive is copy-only and does not replace ROBERT output paths.
diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
index 341269d..a286a03 100644
--- a/json-output-for-agent/TASKS.md
+++ b/json-output-for-agent/TASKS.md
@@ -12,6 +12,8 @@ Goal: Add structured JSON outputs to ROBERT with minimal changes to existing cod
 
 Implement and validate the first additive JSON artifact in CURATE.
 
+Also maintain a copy-only timestamped run archive outside ROBERT core behavior.
+
 ---
 
 ## Phase 1 — Inspect Existing ROBERT Outputs
@@ -183,6 +185,28 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 
 ---
 
+## Phase 8 — Timestamped Archive Wrapper (Copy-Only)
+
+Goal:
+- Keep normal ROBERT root outputs unchanged.
+- Duplicate generated outputs into a timestamped project archive folder.
+
+### To Do
+
+- [x] Confirm feasibility outside ROBERT core.
+- [x] Implement wrapper script in project folder.
+- [x] Ensure wrapper runs ROBERT in normal root mode.
+- [x] Ensure wrapper copies outputs (including JSON artifacts) to timestamped run folder.
+- [x] Document explicit copy-only rule in AGENTS and project rules docs.
+- [ ] Validate on one full run and inspect copied archive contents.
+
+### Done
+
+- [x] Added wrapper script: `json-output-for-agent/scripts/run_robert_timestamped.py`.
+- [x] Added policy language that standard output paths remain unchanged and archive behavior is copy-only.
+
+---
+
 ## Parking Lot
 
 Ideas to revisit later:
diff --git a/json-output-for-agent/scripts/run_robert_timestamped.py b/json-output-for-agent/scripts/run_robert_timestamped.py
new file mode 100644
index 0000000..33b28bb
--- /dev/null
+++ b/json-output-for-agent/scripts/run_robert_timestamped.py
@@ -0,0 +1,184 @@
+#!/usr/bin/env python3
+"""Timestamped ROBERT run wrapper that does not change ROBERT output behavior.
+
+This wrapper runs ROBERT exactly as usual from the repository root so standard
+outputs are still produced in their normal locations (CURATE/, GENERATE/, etc.).
+After ROBERT finishes, it copies those generated outputs into a timestamped run
+archive under json-output-for-agent/runs/ for project-side tracking.
+"""
+
+from __future__ import annotations
+
+import argparse
+import json
+import re
+import shutil
+import subprocess
+import sys
+from datetime import datetime
+from pathlib import Path
+from typing import List, Optional
+
+
+PATH_OPTIONS = {"csv_name", "csv_test", "varfile", "params_dir"}
+COPY_DIRS = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE"]
+COPY_FILES = ["ROBERT_report.pdf", "report.css", "report_debug.txt"]
+
+
+def _sanitize_name(raw: str) -> str:
+    cleaned = re.sub(r"[^A-Za-z0-9_-]+", "_", raw.strip())
+    cleaned = re.sub(r"_+", "_", cleaned).strip("_")
+    return cleaned or "run"
+
+
+def _extract_option_value(args: List[str], option: str) -> Optional[str]:
+    long_opt = f"--{option}"
+    prefix = f"{long_opt}="
+    for i, arg in enumerate(args):
+        if arg.startswith(prefix):
+            return arg.split("=", 1)[1]
+        if arg == long_opt and i + 1 < len(args):
+            return args[i + 1]
+    return None
+
+
+def _absolutize_path_options(args: List[str], base_dir: Path) -> List[str]:
+    out = list(args)
+    i = 0
+    while i < len(out):
+        arg = out[i]
+        if not arg.startswith("--"):
+            i += 1
+            continue
+
+        if "=" in arg:
+            key, value = arg[2:].split("=", 1)
+            if key in PATH_OPTIONS and value not in {"", "None"}:
+                out[i] = f"--{key}={(base_dir / value).resolve() if not Path(value).is_absolute() else Path(value).resolve()}"
+            i += 1
+            continue
+
+        key = arg[2:]
+        if key in PATH_OPTIONS and i + 1 < len(out):
+            val = out[i + 1]
+            if val not in {"", "None"} and not val.startswith("--"):
+                p = Path(val)
+                out[i + 1] = str((base_dir / p).resolve() if not p.is_absolute() else p.resolve())
+        i += 1
+
+    return out
+
+
+def _make_run_dir(runs_root: Path, label: str) -> Path:
+    stamp = datetime.now().strftime("%Y-%m-%d_%H%M%S")
+    base = runs_root / f"{stamp}_{label}"
+    candidate = base
+    n = 2
+    while candidate.exists():
+        candidate = runs_root / f"{stamp}_{label}_{n}"
+        n += 1
+    candidate.mkdir(parents=True, exist_ok=False)
+    return candidate
+
+
+def _copy_outputs(repo_root: Path, run_dir: Path) -> None:
+    for name in COPY_DIRS:
+        src = repo_root / name
+        if src.exists() and src.is_dir():
+            shutil.copytree(src, run_dir / name, dirs_exist_ok=True)
+
+    for name in COPY_FILES:
+        src = repo_root / name
+        if src.exists() and src.is_file():
+            shutil.copy2(src, run_dir / name)
+
+
+def main() -> int:
+    parser = argparse.ArgumentParser(
+        description=(
+            "Run ROBERT from repository root, then copy standard outputs into a "
+            "timestamped archive under json-output-for-agent/runs/."
+        )
+    )
+    parser.add_argument(
+        "--wrapper-runs-root",
+        default="json-output-for-agent/runs",
+        help="Archive root relative to repo root or absolute path.",
+    )
+    parser.add_argument(
+        "--wrapper-python",
+        default=sys.executable,
+        help="Python executable used to run 'python -m robert'.",
+    )
+    parser.add_argument(
+        "--wrapper-label",
+        default=None,
+        help="Optional run label override. Default comes from --csv_name stem.",
+    )
+    parser.add_argument(
+        "--wrapper-dry-run",
+        action="store_true",
+        help="Print planned actions without running ROBERT.",
+    )
+
+    known, robert_args = parser.parse_known_args()
+    if robert_args and robert_args[0] == "--":
+        robert_args = robert_args[1:]
+
+    if not robert_args:
+        print("x No ROBERT arguments were provided. Pass standard ROBERT args after wrapper args.")
+        return 2
+
+    invocation_cwd = Path.cwd().resolve()
+    repo_root = Path(__file__).resolve().parents[2]
+
+    csv_name_value = _extract_option_value(robert_args, "csv_name")
+    label = known.wrapper_label
+    if label is None:
+        if not csv_name_value:
+            print("x Could not infer run label because --csv_name was not provided.")
+            print("  Provide --csv_name or set --wrapper-label explicitly.")
+            return 2
+        label = _sanitize_name(Path(csv_name_value).stem)
+
+    runs_root = Path(known.wrapper_runs_root)
+    if not runs_root.is_absolute():
+        runs_root = (repo_root / runs_root).resolve()
+
+    normalized_robert_args = _absolutize_path_options(robert_args, invocation_cwd)
+    cmd = [known.wrapper_python, "-m", "robert", *normalized_robert_args]
+
+    run_dir = _make_run_dir(runs_root, _sanitize_name(label))
+    metadata = {
+        "timestamp": datetime.now().isoformat(),
+        "repo_root": str(repo_root),
+        "invocation_cwd": str(invocation_cwd),
+        "run_dir": str(run_dir),
+        "command": cmd,
+        "copy_mode": (
+            "ROBERT normal root outputs are preserved; this wrapper only duplicates "
+            "generated artifacts into run_dir."
+        ),
+    }
+
+    if known.wrapper_dry_run:
+        metadata["dry_run"] = True
+        (run_dir / "wrapper_run.json").write_text(json.dumps(metadata, indent=2), encoding="utf-8")
+        print(f"o Dry run created archive folder: {run_dir}")
+        print(f"o Planned command: {' '.join(cmd)}")
+        return 0
+
+    print(f"o Running ROBERT from repo root: {repo_root}")
+    print(f"o Archive folder: {run_dir}")
+    completed = subprocess.run(cmd, cwd=repo_root)
+
+    _copy_outputs(repo_root, run_dir)
+    metadata["return_code"] = completed.returncode
+    (run_dir / "wrapper_run.json").write_text(json.dumps(metadata, indent=2), encoding="utf-8")
+
+    print(f"o Copied generated outputs to: {run_dir}")
+    return completed.returncode
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
index cf08e68..c260bb8 100644
--- a/json-output-for-agent/task_tracker_plain_english.md
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -175,6 +175,43 @@ What remains uncertain:
 Next suggested step:
 - Stop here per scope; do not extend beyond this protection fix.
 
+### Entry 005
+
+Date: 2026-05-28
+
+Goal of this step:
+- Add a timestamped archive wrapper without changing normal ROBERT output behavior.
+
+What changed:
+- Added a wrapper script: `json-output-for-agent/scripts/run_robert_timestamped.py`.
+- Wrapper runs ROBERT from the repository root exactly as normal.
+- After ROBERT finishes, wrapper copies generated outputs into:
+	- `json-output-for-agent/runs/<timestamp>_<input_csv_stem>/`
+- Added explicit copy-only policy text in `AGENTS.md` and `PROJECT_RULES.md`.
+
+Files changed:
+- `json-output-for-agent/scripts/run_robert_timestamped.py`
+- `json-output-for-agent/AGENTS.md`
+- `json-output-for-agent/PROJECT_RULES.md`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+- `json-output-for-agent/README.md`
+
+Why this change was made:
+- To keep the established ROBERT audience and workflows fully intact while creating a project-side run archive for JSON/export tracking.
+
+How this was tested:
+- Wrapper dry-run check to confirm command build, folder creation, and metadata write without executing ROBERT.
+
+Confirmed results:
+- Wrapper policy is explicit: normal root outputs are preserved; archive is duplicate-copy only.
+
+What remains uncertain:
+- A full end-to-end wrapper run validation is still pending.
+
+Next suggested step:
+- Execute one full wrapper run and verify archive completeness for CURATE/GENERATE/VERIFY/PREDICT/REPORT artifacts.
+
 ---
 
 ## Template for Future Entries

From 5466eb95e58799d727a214b58c58352b083ca839 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Mon, 8 Jun 2026 05:18:20 -0400
Subject: [PATCH 04/21] Add ROBERT JSON dataset profile and run archive
 foundation

---
 json-output-for-agent/TASKS.md                |  27 +-
 json-output-for-agent/output_map.md           |  17 ++
 .../scripts/run_robert_timestamped.py         |  25 +-
 .../task_tracker_plain_english.md             |  55 +++++
 robert/json_output_for_agent.py               | 232 ++++++++++++++++++
 5 files changed, 345 insertions(+), 11 deletions(-)

diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
index a286a03..e90d2c5 100644
--- a/json-output-for-agent/TASKS.md
+++ b/json-output-for-agent/TASKS.md
@@ -102,14 +102,16 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 - [x] Create `robert/json_output_for_agent.py`.
 - [x] Add safe JSON writing helper.
 - [x] Add JSON-safe conversion helper for common Python, NumPy, pandas, and pathlib objects.
-- [ ] Add file manifest helper.
-- [ ] Add module summary helper.
+- [x] Add file manifest helper.
+- [x] Add module summary helper.
+- [x] Add run-level summary helper.
 - [ ] Add plain-English comments to helper functions.
 - [ ] Add simple tests for helper functions.
 
 ### Done
 
 - [x] Core dataset-profile helper implemented.
+- [x] Archive manifest and run summary helpers implemented.
 
 ---
 
@@ -135,17 +137,19 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 
 ### To Do
 
-- [ ] Add CURATE JSON summary.
-- [ ] Add GENERATE JSON summary.
-- [ ] Add VERIFY JSON summary.
-- [ ] Add PREDICT JSON summary.
-- [ ] Add REPORT JSON summary.
+- [x] Add CURATE JSON summary.
+- [x] Add GENERATE JSON summary.
+- [x] Add VERIFY JSON summary.
+- [x] Add PREDICT JSON summary.
+- [x] Add REPORT JSON summary.
 - [ ] Add run-level context JSON if appropriate.
-- [ ] Add generated file manifest.
+- [x] Add generated file manifest.
 
 ### Done
 
-- [ ] Not started.
+- [x] Wrapper-side archive manifests implemented for CURATE/GENERATE/VERIFY/PREDICT/REPORT (plus AQME/EVALUATE when present).
+- [x] Wrapper-side run-level `run_summary.json` implemented.
+- [ ] Module-native write-time hooks are not implemented yet (deferred to keep low complexity and minimal behavior risk).
 
 ---
 
@@ -197,13 +201,16 @@ Goal:
 - [x] Implement wrapper script in project folder.
 - [x] Ensure wrapper runs ROBERT in normal root mode.
 - [x] Ensure wrapper copies outputs (including JSON artifacts) to timestamped run folder.
+- [x] Generate per-module JSON manifests from the copied run artifacts.
+- [x] Generate run-level `run_summary.json` in the archive.
 - [x] Document explicit copy-only rule in AGENTS and project rules docs.
-- [ ] Validate on one full run and inspect copied archive contents.
+- [x] Validate on one full run and inspect copied archive contents.
 
 ### Done
 
 - [x] Added wrapper script: `json-output-for-agent/scripts/run_robert_timestamped.py`.
 - [x] Added policy language that standard output paths remain unchanged and archive behavior is copy-only.
+- [x] Added archive-side manifest generation and run summary generation after copy.
 
 ---
 
diff --git a/json-output-for-agent/output_map.md b/json-output-for-agent/output_map.md
index f6fe9f1..9d9da52 100644
--- a/json-output-for-agent/output_map.md
+++ b/json-output-for-agent/output_map.md
@@ -172,3 +172,20 @@ Failure-tolerance validation completed:
 - Do we need a run-level manifest file that indexes every generated artifact path?
 - For REPORT, should we store only final data_score or also parsed intermediate values from get_predict_scores/get_verify_scores?
 - Should JSON writes fail-soft (warn and continue) to guarantee no behavior change in scientific outputs?
+
+## Implementation Update (2026-05-28)
+
+Implemented now (wrapper-side, archive-only):
+- `robert/json_output_for_agent.py` now includes helpers to build module file manifests from copied archive outputs.
+- `json-output-for-agent/scripts/run_robert_timestamped.py` now generates:
+  - `<MODULE>_manifest.json` for CURATE, GENERATE, VERIFY, PREDICT, REPORT (and AQME/EVALUATE when present),
+  - `run_summary.json` with command, return code, module manifest index, and top-level artifact manifest,
+  - `json_output_audit.json` with manifest write status.
+
+What this means for capture timing:
+- Current implementation captures after ROBERT run completion and after copy into timestamped archive.
+- This keeps normal ROBERT outputs untouched and ensures JSON reflects final saved artifacts.
+
+What is not implemented yet:
+- Module-native simultaneous JSON writes during `.dat`/CSV/image write points inside CURATE/GENERATE/VERIFY/PREDICT/REPORT.
+- That path is still optional for later if real-time event streaming is required.
diff --git a/json-output-for-agent/scripts/run_robert_timestamped.py b/json-output-for-agent/scripts/run_robert_timestamped.py
index 33b28bb..0d9655e 100644
--- a/json-output-for-agent/scripts/run_robert_timestamped.py
+++ b/json-output-for-agent/scripts/run_robert_timestamped.py
@@ -149,6 +149,16 @@ def main() -> int:
     cmd = [known.wrapper_python, "-m", "robert", *normalized_robert_args]
 
     run_dir = _make_run_dir(runs_root, _sanitize_name(label))
+    if str(repo_root) not in sys.path:
+        sys.path.insert(0, str(repo_root))
+
+    try:
+        from robert.json_output_for_agent import write_archive_manifests, write_run_summary, write_json
+    except Exception:
+        write_archive_manifests = None
+        write_run_summary = None
+        write_json = None
+
     metadata = {
         "timestamp": datetime.now().isoformat(),
         "repo_root": str(repo_root),
@@ -174,7 +184,20 @@ def main() -> int:
 
     _copy_outputs(repo_root, run_dir)
     metadata["return_code"] = completed.returncode
-    (run_dir / "wrapper_run.json").write_text(json.dumps(metadata, indent=2), encoding="utf-8")
+    metadata_path = run_dir / "wrapper_run.json"
+    metadata_path.write_text(json.dumps(metadata, indent=2), encoding="utf-8")
+
+    if write_archive_manifests is not None and write_json is not None:
+        manifest_status = write_archive_manifests(run_dir)
+        _ = write_json(manifest_status, run_dir / "json_output_audit.json")
+
+    if write_run_summary is not None:
+        _ = write_run_summary(
+            run_dir,
+            command=cmd,
+            return_code=completed.returncode,
+            wrapper_metadata_path=metadata_path,
+        )
 
     print(f"o Copied generated outputs to: {run_dir}")
     return completed.returncode
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
index c260bb8..851490f 100644
--- a/json-output-for-agent/task_tracker_plain_english.md
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -212,6 +212,61 @@ What remains uncertain:
 Next suggested step:
 - Execute one full wrapper run and verify archive completeness for CURATE/GENERATE/VERIFY/PREDICT/REPORT artifacts.
 
+### Entry 006
+
+Date: 2026-05-28
+
+Goal of this step:
+- Start implementation of full-run JSON mirroring with minimal complexity and no change to standard ROBERT behavior.
+
+What changed:
+- Extended `robert/json_output_for_agent.py` with archive-manifest helpers.
+- Added file metadata capture helpers (path, extension, size, modified time, sha256).
+- Added safe text preview extraction for textual files and best-effort PDF text preview extraction.
+- Added `collect_module_manifest(...)` and `write_module_manifest(...)`.
+- Added `write_archive_manifests(...)` to generate one manifest per module folder in a run archive.
+- Added `collect_run_summary(...)` and `write_run_summary(...)`.
+- Updated wrapper script `json-output-for-agent/scripts/run_robert_timestamped.py` to generate manifests and run summary after copy.
+- Added archive-level JSON write status artifact: `json_output_audit.json` in each run folder.
+
+Files changed:
+- `robert/json_output_for_agent.py`
+- `json-output-for-agent/scripts/run_robert_timestamped.py`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- To deliver immediate full-run JSON mirrors from exact copied output artifacts while avoiding high-risk changes inside CURATE/GENERATE/VERIFY/PREDICT/REPORT internals.
+- To keep standard outputs as source of truth and maintain copy-only archive behavior.
+
+How this was tested:
+- Wrapper dry run:
+	- `python json-output-for-agent/scripts/run_robert_timestamped.py --wrapper-dry-run --csv_name tests/Robert_example.csv`
+- Full wrapper run (CURATE example):
+	- `python json-output-for-agent/scripts/run_robert_timestamped.py --curate --discard "['xtest']" --y Target_values --csv_name tests/Robert_example.csv --names Name`
+- Verified archive folder contains:
+	- `CURATE_manifest.json`
+	- `GENERATE_manifest.json`
+	- `VERIFY_manifest.json`
+	- `PREDICT_manifest.json`
+	- `REPORT_manifest.json`
+	- `run_summary.json`
+	- `json_output_audit.json`
+	- `wrapper_run.json`
+
+Confirmed results:
+- Standard ROBERT execution and outputs remain unchanged.
+- JSON mirrors are generated in timestamped archive only.
+- Manifest records include hashes and file-level metadata suitable for exact comparisons.
+- Missing module folders produce valid manifests with `module_dir_exists=false` and `file_count=0`.
+
+What remains uncertain:
+- Module-native write-time hooks are still not added.
+- Automated tests for helper-manifest functions are still not added.
+
+Next suggested step:
+- Add small helper tests for manifest and run-summary functions, then (if still needed) add module-native hooks incrementally behind a low-risk option.
+
 ---
 
 ## Template for Future Entries
diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index 5944d87..d067c59 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -6,6 +6,7 @@
 from __future__ import annotations
 
 import json
+import hashlib
 from pathlib import Path
 from datetime import datetime, timezone
 from typing import Any, Dict, List
@@ -14,6 +15,237 @@
 import pandas as pd
 
 
+_MANIFEST_SCHEMA_VERSION = "0.1"
+_SUMMARY_SCHEMA_VERSION = "0.1"
+_DEFAULT_MODULES = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE"]
+
+
+def _iso_timestamp_from_epoch(epoch_seconds: float) -> str:
+    return datetime.fromtimestamp(epoch_seconds, tz=timezone.utc).isoformat()
+
+
+def _sha256_file(file_path: Path, chunk_size: int = 1024 * 1024) -> str | None:
+    hasher = hashlib.sha256()
+    try:
+        with file_path.open("rb") as handle:
+            while True:
+                chunk = handle.read(chunk_size)
+                if not chunk:
+                    break
+                hasher.update(chunk)
+        return hasher.hexdigest()
+    except Exception:
+        return None
+
+
+def _extract_pdf_text_preview(file_path: Path, max_chars: int) -> str | None:
+    # Prefer simple best-effort extraction. Failures are acceptable and represented as None.
+    try:
+        import fitz
+
+        doc = fitz.open(str(file_path))
+        chunks: List[str] = []
+        chars = 0
+        for page in doc:
+            if chars >= max_chars:
+                break
+            text = page.get_text("text")
+            if not text:
+                continue
+            remaining = max_chars - chars
+            fragment = text[:remaining]
+            chunks.append(fragment)
+            chars += len(fragment)
+        doc.close()
+        out = "\n".join(chunks).strip()
+        return out if out else None
+    except Exception:
+        return None
+
+
+def _extract_text_preview(file_path: Path, max_chars: int = 4000) -> str | None:
+    suffix = file_path.suffix.lower()
+    try:
+        if suffix in {".dat", ".txt", ".log", ".csv", ".json", ".yaml", ".yml"}:
+            text = file_path.read_text(encoding="utf-8", errors="replace")
+            return text[:max_chars] if text else None
+        if suffix == ".pdf":
+            return _extract_pdf_text_preview(file_path, max_chars=max_chars)
+    except Exception:
+        return None
+    return None
+
+
+def _infer_artifact_type(file_path: Path) -> str:
+    suffix = file_path.suffix.lower()
+    if suffix == ".csv":
+        return "csv"
+    if suffix == ".dat":
+        return "dat"
+    if suffix in {".png", ".jpg", ".jpeg", ".svg", ".tif", ".tiff", ".gif", ".webp"}:
+        return "image"
+    if suffix == ".pdf":
+        return "pdf"
+    if suffix in {".json", ".yaml", ".yml", ".txt", ".log"}:
+        return "textual"
+    return "binary_or_other"
+
+
+def _build_file_record(file_path: Path, run_dir: Path) -> Dict[str, Any]:
+    stats = file_path.stat()
+    rel = file_path.relative_to(run_dir)
+    artifact_type = _infer_artifact_type(file_path)
+
+    return {
+        "path": str(file_path),
+        "path_relative_to_run": str(rel).replace("\\", "/"),
+        "artifact_type": artifact_type,
+        "extension": file_path.suffix.lower(),
+        "size_bytes": int(stats.st_size),
+        "modified_utc": _iso_timestamp_from_epoch(stats.st_mtime),
+        "sha256": _sha256_file(file_path),
+        "text_preview": _extract_text_preview(file_path),
+    }
+
+
+def collect_module_manifest(module_name: str, run_dir: str | Path, max_files: int = 1000) -> Dict[str, Any]:
+    """Collect an archive-only manifest for one module from an existing run directory."""
+
+    run_root = Path(run_dir)
+    module_dir = run_root / module_name
+    payload: Dict[str, Any] = {
+        "schema_version": _MANIFEST_SCHEMA_VERSION,
+        "artifact_type": "module_manifest",
+        "module": str(module_name),
+        "run_dir": str(run_root),
+        "module_dir": str(module_dir),
+        "module_dir_exists": bool(module_dir.exists() and module_dir.is_dir()),
+        "captured_utc": datetime.now(timezone.utc).isoformat(),
+        "file_count": 0,
+        "files": [],
+    }
+
+    if not (module_dir.exists() and module_dir.is_dir()):
+        return payload
+
+    files: List[Path] = []
+    for candidate in module_dir.rglob("*"):
+        if candidate.is_file():
+            files.append(candidate)
+
+    files = sorted(files, key=lambda p: str(p).lower())
+    if max_files > 0:
+        files = files[:max_files]
+
+    records = [_build_file_record(fp, run_root) for fp in files]
+    payload["file_count"] = int(len(records))
+    payload["files"] = records
+    return _to_json_safe(payload)
+
+
+def write_module_manifest(module_name: str, run_dir: str | Path) -> bool:
+    """Write one module manifest JSON into the archive run root."""
+
+    run_root = Path(run_dir)
+    output_path = run_root / f"{module_name}_manifest.json"
+    manifest = collect_module_manifest(module_name, run_root)
+    return write_json(manifest, output_path)
+
+
+def write_archive_manifests(run_dir: str | Path, modules: List[str] | None = None) -> Dict[str, Any]:
+    """Write manifests for archive module folders and return a write-status payload."""
+
+    run_root = Path(run_dir)
+    module_names = modules or list(_DEFAULT_MODULES)
+
+    status: Dict[str, Any] = {
+        "schema_version": _MANIFEST_SCHEMA_VERSION,
+        "artifact_type": "archive_manifest_write_status",
+        "run_dir": str(run_root),
+        "captured_utc": datetime.now(timezone.utc).isoformat(),
+        "module_results": [],
+    }
+
+    for module_name in module_names:
+        output_path = run_root / f"{module_name}_manifest.json"
+        succeeded = write_module_manifest(module_name, run_root)
+        status["module_results"].append(
+            {
+                "module": str(module_name),
+                "manifest_path": str(output_path),
+                "succeeded": bool(succeeded),
+            }
+        )
+
+    return _to_json_safe(status)
+
+
+def collect_run_summary(
+    run_dir: str | Path,
+    command: List[str] | None = None,
+    return_code: int | None = None,
+    wrapper_metadata_path: str | Path | None = None,
+) -> Dict[str, Any]:
+    """Collect a run-level summary that indexes module manifests and top-level outputs."""
+
+    run_root = Path(run_dir)
+    manifest_paths = sorted(run_root.glob("*_manifest.json"))
+
+    summary: Dict[str, Any] = {
+        "schema_version": _SUMMARY_SCHEMA_VERSION,
+        "artifact_type": "run_summary",
+        "run_dir": str(run_root),
+        "captured_utc": datetime.now(timezone.utc).isoformat(),
+        "return_code": return_code,
+        "command": command or [],
+        "wrapper_metadata_path": str(wrapper_metadata_path) if wrapper_metadata_path is not None else None,
+        "module_manifests": [],
+        "top_level_files": [],
+    }
+
+    for manifest_path in manifest_paths:
+        try:
+            manifest_data = json.loads(manifest_path.read_text(encoding="utf-8"))
+        except Exception:
+            manifest_data = {}
+
+        summary["module_manifests"].append(
+            {
+                "module": manifest_data.get("module"),
+                "manifest_path": str(manifest_path),
+                "file_count": manifest_data.get("file_count"),
+                "module_dir_exists": manifest_data.get("module_dir_exists"),
+            }
+        )
+
+    top_level_files = []
+    for file_path in sorted(run_root.glob("*")):
+        if file_path.is_file():
+            top_level_files.append(_build_file_record(file_path, run_root))
+    summary["top_level_files"] = top_level_files
+
+    return _to_json_safe(summary)
+
+
+def write_run_summary(
+    run_dir: str | Path,
+    command: List[str] | None = None,
+    return_code: int | None = None,
+    wrapper_metadata_path: str | Path | None = None,
+) -> bool:
+    """Write run_summary.json at the run root."""
+
+    run_root = Path(run_dir)
+    output_path = run_root / "run_summary.json"
+    summary = collect_run_summary(
+        run_root,
+        command=command,
+        return_code=return_code,
+        wrapper_metadata_path=wrapper_metadata_path,
+    )
+    return write_json(summary, output_path)
+
+
 def _read_raw_csv(csv_path: str | Path) -> pd.DataFrame:
     """Read the incoming CSV with separator autodetection to preserve raw intake facts."""
 

From 9e4a97f4291b916590af2b1fc114c6522d92e146 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Mon, 8 Jun 2026 12:03:45 -0400
Subject: [PATCH 05/21] Validate CURATE JSON audit fail-soft behavior

---
 .gitignore                                    |    5 +
 .vscode/settings.json                         |    4 +
 MEMORY.md                                     |  271 ++
 .../AQME-ROBERT_Ni_DFT_training_clasif.csv    |   39 +
 .../AQME-ROBERT_interpret_TOF_clasif.csv      |   19 +
 databases/Clasification/Boryl_DFT_dG.csv      |  142 +
 databases/Clasification/F_predict_outcome.csv | 4150 +++++++++++++++++
 ...escriptors_multiple_outputs_reg_clasif.csv |   60 +
 .../AQME-ROBERT_A_predict_solubility.csv      | 1125 +++++
 .../AQME-ROBERT_B_predict_barrier.csv         | 1902 ++++++++
 .../AQME-ROBERT_Ni_DFT_training_reg.csv       |   30 +
 .../Regression/AQME-ROBERT_Pd_predict_QY.csv  |   24 +
 ...QME-ROBERT_Pd_predict_QY_External-test.csv |   16 +
 .../Regression/AQME-ROBERT_interpret_CO2.csv  |   20 +
 databases/Regression/A_predict_G-Exp.csv      |   19 +
 databases/Regression/B_predict_ddG.csv        |   20 +
 databases/Regression/C_predict_ee.csv         |  369 ++
 .../Regression/C_predict_selectivity.csv      |   22 +
 databases/Regression/DFT_predict_ddG.csv      |   17 +
 databases/Regression/D_predict_ddG.csv        |   22 +
 databases/Regression/D_predict_integral.csv   | 1174 +++++
 .../D_predict_integral_External-test.csv      |  208 +
 .../Database_original_predict_ddg.csv         |  154 +
 .../Database_original_predict_ddg_test.csv    |   18 +
 databases/Regression/E_predict_barrier.csv    | 1948 ++++++++
 databases/Regression/E_predict_ddG.csv        |   27 +
 databases/Regression/F_predict_ddG.csv        |   30 +
 databases/Regression/G_predict_dG.csv         |   45 +
 databases/Regression/H_predict_ln-k.csv       |   45 +
 .../H_predict_ln-k_External-test.csv          |    8 +
 databases/Regression/Hvapor.csv               |  134 +
 .../LD50_database_cinthia_completed_DFT.csv   |   38 +
 .../heck-data-conformers_predict_ddG.csv      |   51 +
 databases/Regression/logKOW_DFT.csv           |  134 +
 json-output-for-agent/README.md               |   41 +
 json-output-for-agent/TASKS.md                |   63 +-
 json-output-for-agent/json_schema_notes.md    |   92 +
 .../task_tracker_plain_english.md             |  158 +
 robert/curate.py                              |   60 +-
 robert/json_output_for_agent.py               |  100 +-
 40 files changed, 12788 insertions(+), 16 deletions(-)
 create mode 100644 .vscode/settings.json
 create mode 100644 MEMORY.md
 create mode 100644 databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
 create mode 100644 databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
 create mode 100644 databases/Clasification/Boryl_DFT_dG.csv
 create mode 100644 databases/Clasification/F_predict_outcome.csv
 create mode 100644 databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
 create mode 100644 databases/Regression/AQME-ROBERT_A_predict_solubility.csv
 create mode 100644 databases/Regression/AQME-ROBERT_B_predict_barrier.csv
 create mode 100644 databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
 create mode 100644 databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
 create mode 100644 databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
 create mode 100644 databases/Regression/AQME-ROBERT_interpret_CO2.csv
 create mode 100644 databases/Regression/A_predict_G-Exp.csv
 create mode 100644 databases/Regression/B_predict_ddG.csv
 create mode 100644 databases/Regression/C_predict_ee.csv
 create mode 100644 databases/Regression/C_predict_selectivity.csv
 create mode 100644 databases/Regression/DFT_predict_ddG.csv
 create mode 100644 databases/Regression/D_predict_ddG.csv
 create mode 100644 databases/Regression/D_predict_integral.csv
 create mode 100644 databases/Regression/D_predict_integral_External-test.csv
 create mode 100644 databases/Regression/Database_original_predict_ddg.csv
 create mode 100644 databases/Regression/Database_original_predict_ddg_test.csv
 create mode 100644 databases/Regression/E_predict_barrier.csv
 create mode 100644 databases/Regression/E_predict_ddG.csv
 create mode 100644 databases/Regression/F_predict_ddG.csv
 create mode 100644 databases/Regression/G_predict_dG.csv
 create mode 100644 databases/Regression/H_predict_ln-k.csv
 create mode 100644 databases/Regression/H_predict_ln-k_External-test.csv
 create mode 100644 databases/Regression/Hvapor.csv
 create mode 100644 databases/Regression/LD50_database_cinthia_completed_DFT.csv
 create mode 100644 databases/Regression/heck-data-conformers_predict_ddG.csv
 create mode 100644 databases/Regression/logKOW_DFT.csv

diff --git a/.gitignore b/.gitignore
index 37a6638..778b390 100644
--- a/.gitignore
+++ b/.gitignore
@@ -121,6 +121,11 @@ venv.bak/
 /VERIFY/
 /PREDICT/
 /REPORT/
+/AQME/
+/EVALUATE/
+/ROBERT_report.pdf
+/report.css
+/report_debug.txt
 
 # Local project archive created by the timestamped wrapper
 /json-output-for-agent/runs/
diff --git a/.vscode/settings.json b/.vscode/settings.json
new file mode 100644
index 0000000..4b5a294
--- /dev/null
+++ b/.vscode/settings.json
@@ -0,0 +1,4 @@
+{
+    "python-envs.defaultEnvManager": "ms-python.python:conda",
+    "python-envs.defaultPackageManager": "ms-python.python:conda"
+}
\ No newline at end of file
diff --git a/MEMORY.md b/MEMORY.md
new file mode 100644
index 0000000..000f493
--- /dev/null
+++ b/MEMORY.md
@@ -0,0 +1,271 @@
+# MEMORY.md — ROBERT / ChatBob Project State
+
+## Current Project Goal
+
+Build a lightweight interpretation layer for completed ROBERT runs.
+
+The near-term technical goal is to make ROBERT generate stable, structured JSON evidence during a run so a future Dash app, ChatBob, can explain ROBERT results to chemists.
+
+ChatBob is not intended to replace ROBERT or EasyROB.
+
+- ROBERT = scientific engine
+- EasyROB = setup / execution helper
+- ChatBob = result interpretation and teaching layer
+
+## Current Architecture
+
+ROBERT still runs normally and creates its standard outputs.
+
+The JSON layer adds extra files only. It must not change, append to, rename, delete, reorder, or otherwise modify standard ROBERT outputs.
+
+Current JSON-related helper file:
+
+```text
+robert/json_output_for_agent.py
+```
+
+Current project planning folder:
+
+```text
+json-output-for-agent/
+```
+
+This folder may later be renamed to:
+
+```text
+json-output/
+```
+
+Future ChatBob code should live separately, probably in:
+
+```text
+chatbob/
+```
+
+## Non-Negotiable Rules
+
+1. Plan before implementation.
+2. Wait for explicit user approval before editing code.
+3. Keep changes small, local, reversible, and easy to explain.
+4. Do not change ROBERT scientific behavior.
+5. Do not change ROBERT scoring logic.
+6. Do not change model-selection logic.
+7. Do not change thresholds.
+8. Do not change existing CLI behavior.
+9. Do not modify standard ROBERT output files.
+10. JSON-layer status, warnings, success records, and failure records must go only into JSON-layer audit files.
+11. Do not write JSON-layer messages into `.dat`, `.csv`, `.pdf`, image, model, or report files produced by standard ROBERT.
+12. If evidence is unavailable, record it as unavailable. Do not guess.
+13. Use plain-English comments for new code.
+14. Avoid broad repository scans unless explicitly approved.
+
+## Current JSON Artifacts
+
+Current implemented artifacts:
+
+```text
+CURATE/dataset_profile.json
+CURATE/curate_audit.json
+CURATE/json_output_audit.json
+```
+
+Purpose:
+
+```text
+dataset_profile.json = what the raw input dataset looked like before ROBERT changed it
+curate_audit.json = what CURATE did during the curation step
+json_output_audit.json = whether JSON artifacts were attempted and whether they succeeded
+```
+
+The JSON layer is intended to be fail-soft. If JSON writing fails, ROBERT should continue normally.
+
+## Current Validation Status
+
+Completed validation:
+
+* Regression CURATE validation passed.
+* Classification CURATE validation passed.
+* `dataset_profile.json` was created and validated.
+* `curate_audit.json` was created and validated.
+* `json_output_audit.json` records JSON-layer events.
+* Standard `CURATE_data.dat` was checked and did not contain JSON-layer text.
+* Timestamped wrapper archive behavior has been validated as copy-only.
+* Missing module folders are represented in manifests with `module_dir_exists: false` and `file_count: 0`.
+
+Known partial issue:
+
+* Full REPORT PDF generation was partially blocked in the local environment by missing WeasyPrint system libraries. ROBERT runs still completed.
+
+Still needed:
+
+* Fault-injection validation specifically for `curate_audit.json` write failure.
+
+## Current Source Data Folder
+
+Temporary validation datasets currently live in:
+
+```text
+databases/
+```
+
+This folder is treated as protected source data.
+
+Rules:
+
+* Do not edit CSV files in `databases/`.
+* Do not move them.
+* Do not overwrite them.
+* Do not add generated ROBERT outputs into this folder.
+* Do not ignore `databases/` for now.
+* Before committing database files, confirm they are safe to share, reasonably small, and not private or unpublished.
+
+Later TODO:
+
+* Decide whether `databases/` should remain in the repo, move to `tests/fixtures/`, or be removed after formal JSON unit tests are created.
+
+## Current Documentation Files
+
+Important project docs:
+
+```text
+json-output-for-agent/AGENTS.md
+json-output-for-agent/PROJECT_RULES.md
+json-output-for-agent/TASKS.md
+json-output-for-agent/task_tracker_plain_english.md
+json-output-for-agent/json_schema_notes.md
+json-output-for-agent/output_map.md
+json-output-for-agent/README.md
+```
+
+Update rules:
+
+* Routine validation updates: update `task_tracker_plain_english.md`.
+* Schema changes: update `json_schema_notes.md`.
+* Task status changes: update `TASKS.md`.
+* Project-direction changes: update `AGENTS.md` and `README.md`.
+
+Avoid updating many docs for small routine checks.
+
+## Current Next Task
+
+Next task:
+
+```text
+Run fault-injection validation specifically for curate_audit.json.
+```
+
+Goal:
+
+Confirm that if writing `curate_audit.json` fails:
+
+1. CURATE still completes normally.
+2. Standard CURATE outputs are still produced.
+3. `CURATE_data.dat` contains no JSON-layer messages.
+4. `json_output_audit.json` records the `curate_audit.json` failure.
+5. `dataset_profile.json` behavior is unaffected.
+
+Do not implement new hooks during this task.
+
+## Future Module-Native Hook Direction
+
+Module-native JSON hooks are important.
+
+Current pattern:
+
+```text
+dataset_profile.json = raw input snapshot
+curate_audit.json = CURATE module audit
+```
+
+Future likely artifacts:
+
+```text
+GENERATE/generate_audit.json
+VERIFY/verify_audit.json
+PREDICT/predict_audit.json
+REPORT/report_audit.json
+run_context.json
+```
+
+Each future hook must:
+
+* capture information ROBERT already produces,
+* write only new JSON files,
+* never alter standard ROBERT outputs,
+* include `schema_version`,
+* be fail-soft,
+* record JSON status only in JSON audit files,
+* avoid invented explanations or thresholds.
+
+## Future ChatBob Direction
+
+ChatBob will likely be a Dash app.
+
+Possible tabs:
+
+```text
+Home
+Run Overview
+Ask ChatBob
+Teaching Mode
+Next Steps
+Troubleshooting
+Evidence Viewer
+```
+
+ChatBob should:
+
+* select a timestamped ROBERT run,
+* read JSON evidence from the run,
+* answer one-time questions using OpenAI Responses,
+* support FAQ-style questions,
+* support RAG over ROBERT docs and user-uploaded PDFs,
+* explain ROBERT results for chemists,
+* show evidence used in answers.
+
+ChatBob should not:
+
+* run ROBERT as its primary role,
+* replace ROBERT,
+* rescore ROBERT,
+* modify ROBERT outputs,
+* invent scientific conclusions.
+
+## Files Not To Touch Without Approval
+
+Do not touch these without explicit approval:
+
+```text
+standard ROBERT output files
+standard ROBERT scoring code
+standard ROBERT model-selection code
+standard ROBERT CLI behavior
+files inside databases/
+files inside tests/
+```
+
+## Token-Saving Instructions For Agents
+
+Before inspecting files, ask whether inspection is needed.
+
+Prefer narrow file lists.
+
+Do not scan the full repository unless explicitly approved.
+
+For most tasks, follow this rhythm:
+
+1. Plan only.
+2. Wait for approval.
+3. Execute only the approved plan.
+4. Validate only the requested behavior.
+5. Update only the necessary tracker file.
+
+When starting a new chat, read only:
+
+```text
+AGENTS.md
+MEMORY.md
+TASKS.md if needed
+```
+
+Do not re-read the entire workspace.
diff --git a/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv b/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
new file mode 100644
index 0000000..05b9b96
--- /dev/null
+++ b/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
@@ -0,0 +1,39 @@
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diff --git a/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv b/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
new file mode 100644
index 0000000..1345e78
--- /dev/null
+++ b/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
@@ -0,0 +1,19 @@
+code_name,Pt_Partial charge,Pt_Atom SASA,Pt_Buried volume,Pt_H bond H2O,Pt_Fukui+,Pt_Fukui-,Pt_Electrophil.,Pt_Normaliz. electrophil.,Pt_Normaliz. nucleophil.,Pt_Fukui_rad,Pt_Fukui dual,Pt_Dipole moment,Pt_Coord. numbers,Pt_Atom Polarizability,Pt_Atom FOD,Pt_Atom dispersion,Pt_Pyramidalization,Pt_Pyramidaliz. volume,HOMO-LUMO gap,HOMO,LUMO,IP,EA,Dipole module,SASA,G solv. in H2O,G of H-bonds H2O,Fermi-level,Polarizability,Total FOD,Hardness,Softness,Dispersion area,Dispersion volume,Chem. potential,Electrophilicity,Electrofugality,Nucleofugality,S0-T1 gap,TOF_class
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diff --git a/databases/Clasification/Boryl_DFT_dG.csv b/databases/Clasification/Boryl_DFT_dG.csv
new file mode 100644
index 0000000..8fdecd8
--- /dev/null
+++ b/databases/Clasification/Boryl_DFT_dG.csv
@@ -0,0 +1,142 @@
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diff --git a/databases/Clasification/F_predict_outcome.csv b/databases/Clasification/F_predict_outcome.csv
new file mode 100644
index 0000000..96038c4
--- /dev/null
+++ b/databases/Clasification/F_predict_outcome.csv
@@ -0,0 +1,4150 @@
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diff --git a/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv b/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
new file mode 100644
index 0000000..d96d8e9
--- /dev/null
+++ b/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
@@ -0,0 +1,60 @@
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diff --git a/databases/Regression/AQME-ROBERT_A_predict_solubility.csv b/databases/Regression/AQME-ROBERT_A_predict_solubility.csv
new file mode 100644
index 0000000..6c719e4
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_A_predict_solubility.csv
@@ -0,0 +1,1125 @@
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+2-Methylphenol,-0.62,-23.12941951,4.31890199,-23.50032677,2.539,0.0,-10.2249,-5.906,-8.0655,2803.726607,66909.116288,83.721447,0.0399,7.418449074074074,7.418449074074074,0.624768518518518,-2.757175925925925,0.535935436428786,108.13999999999994,100.07599999999998,108.057514876,42.0,0.0,0.293107456810256,-0.50768728445279,0.50768728445279,0.293107456810256,1.75,2.625,3.375,1.138852558302759e-16,-0.24348529785712,-4.08441790476245e-17,-2.28552232464444,-2.005152928279232e-16,-2.133420381473682,-5.390944207395333e-17,-0.945669516583257,2.176736841677786,3.717161493472719,423.6206069520281,12.671208396324303,11.908248290463863,3.908248290463863,7.213431283003729,5.862372435695795,1.9541241452319311,1.2041241452319311,1.2041241452319311,0.653093108923948,0.653093108923948,0.301031036307982,0.301031036307982,-0.98,2148.439262735976,1.127691298419683,1.8646221994975432,0.808016780809638,59.91701324555934,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.45776231665597,4.11227566851066,5.483034224680881,14.704118084298752,0.0,1.431199657232634,0.0,0.0,6.851892117295679,0.0,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,6.851892117295679,15.158761384888534,24.16967483065318,0.0,0.0,0.0,20.23,42.33453027292976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,57.49293981481482,0.0,0.0,3.998449074074074,-0.672685185185184,-0.6611111111111101,-2.650416666666666,0.0,-2.757175925925925,0.0,0.142857142857142,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.70062,32.843799999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+"2,2',3,3',5,5',6,6'-PCB",-9.15,-63.15965759,3.58843938,-63.6665801,0.0,0.0,-11.1702,-7.5817,-9.3759,21195.245572,750159.710114,229.701397,0.2301,7.729987892276252,7.729987892276252,0.074323507180649,-0.232746493659191,0.398071015019032,429.7720000000001,427.7560000000001,425.766471504,106.0,0.0,0.06873159584075,-0.082631504145661,0.082631504145661,0.06873159584075,0.5,0.7000000000000001,0.9,35.49602196169865,-0.083287956200479,1.581162899919448,-2.182763242184867,1.890074378050327,-1.93515158243249,6.356539586455434,-0.304808998234898,2.499719362818697,3.026914071477952,677.1790948850797,16.928203230275514,11.023715784073817,15.071147352221455,10.10683602522959,5.761857892036908,7.785573676110728,3.511857892036908,6.5355736761107295,2.337768325380211,5.370447833283489,1.482866399194719,3.377170626155584,0.759999999999999,54493.88210944759,14.358476345951091,6.479848053181384,2.953511058082786,157.72456814094997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,92.80751912186012,12.08483741532659,11.126902983393991,42.922583622271056,2.74151711234044,92.80751912186012,0.0,0.0,0.0,0.0,0.0,52.2659039252572,0.0,11.126902983393991,0.0,0.0,0.0,92.80751912186012,0.0,0.0,0.0,2.74151711234044,12.08483741532659,40.18106650993061,11.126902983393991,0.0,0.0,0.0,0.0,0.0,63.39280690865118,0.0,0.0,0.0,0.0,0.0,0.0,95.54903623420054,15.459975784552505,48.508509140281625,0.0,-0.795831443688582,0.181728395061729,0.0,-0.465492987318383,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,8.0,1.0,0.0,0.0,0.0,2.0,8.580799999999998,91.95799999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+2-Methyl-1-Pentene,-3.03,-18.94202270378871,5.265861445920473,-19.259528218176783,0.820649491222311,0.0,-10.451241045819174,-5.185385437321558,-7.818292670097474,2351.9395825797224,50598.395378517904,74.15318084731678,0.010179733503121,7.40162037037037,7.40162037037037,1.4508101851851851,-3.530671296296297,0.450422812564192,84.16199999999994,72.06599999999999,84.093900384,36.0,0.0,0.053717448283587,-0.100141105209116,0.100141105209116,0.053717448283587,2.333333333333333,3.333333333333333,3.833333333333333,-1.7142755996157602e-15,-0.248350688784742,-0.037791608064955,-2.553747848096454,-8.940049035401985e-17,-2.403320768360985,-2.919672861076937e-16,-1.101554341010635,1.951207660664455,6.010320112964545,336.55958619047453,15.154700538379252,15.0,3.0,7.565384140902211,7.25,1.25,0.625,0.625,0.1875,0.1875,0.0625,0.0625,-0.26,1898.525053826515,0.460211713621356,2.950970464135022,3.74,56.73400456964212,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,18.79792154869433,13.22481701862506,13.7075855617022,2.74151711234044,16.44910267404264,0.0,0.0,0.0,0.0,26.44963403725012,0.0,12.104143492071136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.89873671129278,12.104143492071136,0.0,0.0,0.0,0.0,38.553777529321245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.95162037037038,0.0,0.0,0.0,-1.461921296296295,0.0,0.0,-7.014467592592594,-8.14189814814815,0.0,0.6666666666666661,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.3626,29.721999999999984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+"2,3,4-Trimethylpentane",-4.8,-26.321360755039848,12.482815103583636,-26.720706709021243,0.048414651380174,0.0,-11.032333182489152,1.450462141818649,-4.790917607292759,4362.149764048446,90540.39151642934,98.22133368255044,0.0,8.125,8.125,4.141666666666667,-4.583333333333334,0.517490768976635,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.030512725471428,-0.062509113992869,0.062509113992869,0.030512725471428,1.0,1.5,1.75,-0.069967421230402,-0.249141064531123,-0.471833583668065,-2.770092286438804,-0.46336705654178,-2.687073607471988,-0.231947483995142,-1.182633027590985,2.278812897533774,7.684494187794893,439.7603076933031,22.0,22.0,4.0,10.75,10.75,1.75,1.125,1.125,0.5,0.5,0.125,0.125,0.0,44482.42775985928,0.6272,3.111111111111111,2.34375,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2594605864784,17.681873056089238,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,17.681873056089238,34.2594605864784,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.681873056089238,58.93311459754241,0.0,0.0,0.0,0.0,0.0,51.94133364256762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,134.28124999999997,0.0,0.0,0.0,0.0,-13.466666666666669,0.0,0.0,-20.81458333333334,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,2.934500000000001,38.84,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+trans-2-Pentene ,-2.54,-15.7766843639611,5.252100014086362,-16.047130116054845,0.096403360715427,0.0,-10.38569704730196,-5.133577760246785,-7.759637403774374,1653.447804508536,35650.44301883932,62.53568923869764,0.009816130348443,7.08912037037037,7.08912037037037,1.288310185185184,-3.165046296296297,0.41363968044003,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.057225458550391,-0.091674447046464,0.091674447046464,0.057225458550391,2.4,3.4,4.0,-0.075372072321678,-0.248384524977849,-0.628695429498851,-2.428272991625124,-0.570874673645228,-2.279597365080558,-0.216641132136279,-1.056300689344647,1.972594890294475,5.437342168877584,264.5177852195627,12.654700538379252,12.5,2.5,6.315384140902211,6.0,1.0,0.375,0.375,0.125,0.125,0.03125,0.03125,-0.26,635.1755546748211,0.351194803048505,3.74,3.740000000000001,47.559121454909885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.95603560936681,13.22481701862506,10.96606844936176,2.74151711234044,13.7075855617022,0.0,0.0,0.0,0.0,20.076709135920737,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.78429469762294,12.104143492071133,0.0,0.0,0.0,0.0,32.18085262799187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.9707175925926,0.0,0.0,0.0,0.0,0.0,-2.619328703703703,-3.12650462962963,-6.141550925925927,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.9725,25.10499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+"2,6-Dimethylpyridine",0.45,-22.4995232,3.39138052,-22.88262661,1.3,0.0,-9.84,-6.4486,-8.1443,2999.110764,70333.947331,85.990629,0.0958,7.379282407407407,7.379282407407407,0.7333333333333331,-2.777199074074074,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.064185182995436,-0.258488085743902,0.258488085743902,0.064185182995436,1.5,2.125,2.625,3.3176473788840496e-16,-0.24593496423756,-1.3005406881344633e-18,-2.287185264414243,-3.095110189895181e-17,-2.201734779423682,2.857699900526258e-16,-0.947752301479139,2.096857618275544,3.627214198715466,405.8783081910509,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.184016994374947,1.184016994374947,0.5854101966249681,0.5854101966249681,0.317356797749979,0.317356797749979,-0.8500000000000001,2524.6165724037555,1.036838750491234,1.94826211591866,1.059403087580996,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,25.78862164991795,19.61240732671824,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.7246829952289,18.127256122989884,0.0,0.0,0.0,12.89,43.21889634727816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,64.75708333333334,0.0,3.355185185185185,0.0,-1.519212962962962,0.0,-2.205324074074073,0.0,-5.554398148148148,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+o-Nitrotoluene,-2.33,-29.51908216,2.53468251,-29.9081817,7.249,0.0,-11.3613,-8.8266,-10.094,3558.839411,84805.789785,92.879178,0.2698,10.712668178382463,10.712668178382463,0.799328703703703,-2.973425925925926,0.437911865691449,137.13800000000006,130.082,137.047678464,52.0,0.0,0.271791321288604,-0.258300941022593,0.271791321288604,0.258300941022593,1.7000000000000002,2.4,3.0,11.153939498004377,-0.243472990681104,1.875667645001712e-16,-2.249220416449056,0.03255681803386,-2.153765184679663,2.577914684450589,-0.9452501107691992,2.171245342346796,3.85584080717278,496.2211814320376,13.54145188432738,11.763710176427685,4.763710176427684,7.586110083065902,5.838755169420089,2.33875516942009,1.480716582835027,1.480716582835027,0.8502792841475391,0.8502792841475391,0.442832338813786,0.442832338813786,-1.38,3005.0035538079665,2.051422664727745,2.473196903670744,1.127136218871358,68.28411445756807,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,18.127256122989884,6.851892117295679,15.718145867870948,10.406345273498552,14.51862094200921,5.687386274683562,0.0,0.0,0.0,6.851892117295679,0.0,39.84744459111575,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,16.966210386061253,15.158761384888534,24.16967483065318,0.0,0.0,0.0,43.14,47.195715763147085,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,50.45987197656841,0.0,9.601117252456536,10.712668178382463,-2.065277777777777,0.0,-3.484953703703702,0.0,-2.973425925925926,0.0,0.142857142857142,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,1.90322,37.83340000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+"5,5-Diisopropylbarbital",-2.766,-47.7101016533645,3.5357670913399533,-48.279947938934576,1.456195556341194,0.0,-11.401291081758268,-7.865481511063274,-9.633386055340695,8795.548448474157,194874.8904059306,139.50166897897444,0.118218598152638,13.040416666666664,13.040416666666664,1.004027777777779,-4.773402777777778,0.659800497039643,212.2490000000001,196.12099999999995,212.116092372,84.0,0.0,0.327632452228693,-0.276804335874223,0.327632452228693,0.276804335874223,1.133333333333333,1.533333333333333,1.866666666666666,6.119559250983105e-16,-0.249141064531124,-9.698997627608624e-17,-2.726044202374479,-1.5018698169038772e-17,-2.8472166523153133,8.064071549306597e-17,-1.125564537705347,2.53704427830519,4.595059777570795,699.4268409089642,25.386751345948127,23.119172062391502,7.119172062391505,13.29743494847109,11.401226817695626,3.50679962669571,2.616486112402,2.616486112402,1.785973999182911,1.785973999182911,1.010649096216639,1.010649096216639,-1.39,755024.3772236245,2.468376957409056,3.639736905613606,1.5150228923572,111.1978308383788,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,27.40756846918272,11.787915370726155,19.19061978638308,0.0,36.39791549525496,17.845473971041084,0.0,10.619626706576751,17.202905840122938,27.40756846918272,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.202905840122938,46.59818825556583,0.0,2.823684156656401,0.0,0.0,75.27000000000001,73.07557498692347,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.01430394303948,121.9377494331066,0.0,37.91740929705215,-2.008055555555558,-4.773402777777778,-14.720601851851857,-2.136581160241875,0.0,-17.466517384731677,0.0,0.7000000000000001,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,6.0,0.0,1.0,1.0,1.0,0.650799999999999,53.79040000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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+p-Bromoiodobenzene,-4.56,-22.77192799,3.82717327,-23.06834832,0.033,0.0,-11.1412,-7.314,-9.2276,4996.265905,237232.318186,116.875398,0.0934,7.394074074074075,7.394074074074075,0.003217592592592,-0.027407407407407,0.641842914845785,282.90599999999995,278.874,281.8541102280001,42.0,0.0,0.063496886253454,-0.050838414053735,0.063496886253454,0.050838414053735,1.375,1.875,2.375,12.844256068600938,-0.08931618539678,0.6474621967548541,-2.130714595356688,0.766202366649611,-1.955263252935701,4.042596968378725,-0.392861113132802,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,7.499423776309481,5.464101615137755,3.877964473009227,3.74971188815474,1.127964473009227,2.99971188815474,0.5639822365046131,1.49985594407737,0.281991118252306,0.7499279720386851,0.429999999999999,416.3143647971509,3.012055326400651,2.82385337487096,1.742777784416771,76.18067084685319,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,46.76054545772124,8.04290178689781,5.483034224680881,5.483034224680881,38.52081452501741,0.0,0.0,0.0,0.0,0.0,32.21257661755099,0.0,0.0,0.0,0.0,0.0,38.52081452501741,0.0,0.0,3.570182271065396,5.483034224680881,28.64239434648559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.64239434648559,3.570182271065396,0.0,0.0,22.590870627068057,0.0,15.929943897949348,5.483034224680881,30.12083148148148,4.797548148148148,0.0,0.0,0.0,0.0,-0.048379629629628,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.053700000000001,46.85900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+5-Ethyl-5-phenylbarbital,-2.322,-49.92763042292989,3.189705618584898,-50.60462787065023,2.307802817126843,0.0,-11.216092654471558,-8.026347201006963,-9.62125318146444,10187.14464396473,241519.05458898365,155.7855132107098,0.165512107098787,12.880175264550262,12.880175264550262,0.654072184429328,-3.984632464096751,0.736883806836622,232.2390000000001,220.143,232.084792244,88.0,0.0,0.327651018577857,-0.276523018066179,0.327651018577857,0.276523018066179,1.294117647058823,1.88235294117647,2.4117647058823533,11.282955509410453,-0.247500560515392,0.173510019489595,-2.564873904600243,0.196542900166516,-2.792863833139636,1.900913885515697,-1.060506089720474,2.627353637407927,3.18992502861503,890.0290666719791,22.850852961085884,20.119172062391502,8.119172062391506,12.972861429014031,10.151226817695626,4.2567996266957095,2.991486112402,2.991486112402,2.098473999182911,2.098473999182911,1.278716360471161,1.278716360471161,-2.169999999999999,840227.6932430553,3.662343695469477,4.008920169778623,1.5954555917347282,115.17527458618515,0.0,0.0,8.23867462605318,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,37.06398565561216,11.936376393026377,6.853792780851101,6.853792780851101,30.914881270574064,17.845473971041084,0.0,10.619626706576751,0.0,18.63980748802184,0.0,35.77554503001347,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,15.004064837540422,0.0,32.49585407202425,30.21209353831648,2.823684156656401,0.0,0.0,75.27000000000001,82.88045319565316,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,92.37138417789956,0.0,37.5341416813639,-1.308144368858656,-5.189837962962963,-4.202489606953891,-7.654235586209791,-3.984632464096751,-3.816185870181407,0.0,0.25,17.0,2.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,2.0,5.0,3.0,0.0,1.0,1.0,2.0,0.700399999999999,60.092400000000026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+o-Chloroiodobenzene,-3.54,-23.24259431,4.09812617,-23.53747553,5.08,0.0,-11.0203,-6.9222,-8.9713,4506.681822,196782.17023,110.325766,0.075,7.33962962962963,7.33962962962963,0.081851851851851,-0.286651851851851,0.609732993632187,238.455,234.423,237.904625808,42.0,0.0,0.06387902126562,-0.083185363588706,0.083185363588706,0.06387902126562,1.5,2.125,2.875,12.848959576291282,-0.092695065008418,0.6464443758921,-2.128427129848279,0.828817211634375,-1.952509919733864,4.080994498735745,-0.41977250865885,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137752,7.755928946018455,6.669356183213231,5.464101615137755,3.877964473009227,3.334678091606615,1.127964473009227,2.584678091606615,0.599696522218899,2.01107518142824,0.281991118252306,0.6461695229016531,0.239999999999999,416.3143647971509,2.882979196035713,2.688486328125,1.356171274426615,72.61638946809352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.685777305559107,34.675708042394646,3.570182271065396,10.505667538422207,5.483034224680881,34.191810517300574,0.0,0.0,0.0,0.0,0.0,32.7624904154599,0.0,0.0,0.0,0.0,0.0,34.191810517300574,0.0,0.0,3.570182271065396,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,29.192308144394502,3.570182271065396,0.0,0.0,22.590870627068057,0.0,0.0,17.083974114913396,29.49941234567901,7.435881481481481,0.0,0.084814814814815,0.0,0.0,-0.7889975308641961,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.9446000000000003,44.16900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+"1,4-Dichlorobenzene",-3.27,-23.98683824,4.14527061,-24.27942571,0.0,0.0,-10.8654,-6.7201,-8.7928,3329.593446,103733.897316,91.977782,0.0582,7.215185185185185,7.215185185185185,0.199629629629628,-0.303086419753086,0.5285863388321961,147.00400000000002,142.97199999999998,145.969005488,42.0,0.0,0.063893322112419,-0.084342697781794,0.084342697781794,0.063893322112419,1.0,1.25,1.5,12.823408826093525,-0.089317479947688,0.637641312289686,-2.123395010733928,0.7226441475677701,-1.9227597936194232,4.052937981283646,-0.388195236532675,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,5.267786838055363,5.464101615137755,3.877964473009227,2.633893419027681,1.127964473009227,1.883893419027681,0.5639822365046131,0.94194670951384,0.281991118252306,0.47097335475692,-0.2,416.3143647971509,2.590290146509623,2.381840899625155,1.391420241566014,63.65781757393157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,24.16967483065318,10.045266627482652,5.483034224680881,5.483034224680881,23.20187978046503,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,5.483034224680881,24.16967483065318,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,28.86074074074073,10.973086419753084,0.0,-0.399259259259258,0.0,0.0,-1.212345679012344,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.993400000000001,36.46200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+3-Ethanoyloxymethylphenytoin,-4.47,-68.89249368150318,3.69496725347696,-69.86779418296734,6.837716921663722,0.0,-11.048886190169505,-7.353896923114112,-9.20141922179996,20383.5432032163,492086.4718904019,222.93394784942183,0.137642642530436,14.05049839380196,14.05049839380196,0.487933673469388,-3.998642998866215,0.6893152099476051,324.33599999999973,308.208,324.11100699200045,122.0,0.0,0.327866399290538,-0.443798560258939,0.443798560258939,0.327866399290538,1.208333333333333,1.75,2.25,11.282955509410474,-0.243614725952165,0.328366144687056,-2.41313243572339,0.419259812592184,-2.5663563772399502,2.183615984295462,-0.931180590469316,3.044081033563635,2.569902616147921,1362.156208072563,31.02206135741019,27.52742035285537,11.52742035285537,18.076756257280778,14.085868310409513,6.138654714909553,4.226157186467224,4.226157186467224,2.920470387531932,2.920470387531932,1.97003205547674,1.97003205547674,-3.149999999999998,159332985.05068442,5.443083983045373,6.1555359796129,2.516857685832489,161.1177108767843,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,60.42418707663295,11.126902983393991,10.96416778580634,16.44910267404264,41.09369492689703,17.907599529641427,0.0,10.209723084138854,0.0,12.390817369679024,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,38.54017344324298,60.42418707663295,1.4118420783282,0.0,0.0,75.71,118.74215006938914,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,21.9732204208815,130.869942617007,0.0,38.57811183018253,-0.487933673469388,-6.102542950050389,-4.328100219018329,-13.68033619257059,0.0,-7.599141412080853,0.0,0.166666666666666,24.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,5.0,0.0,1.0,1.0,3.0,2.002599999999999,85.67470000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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+1-Chloro-2-methylpropane,-2.0,-17.71253505,6.95759963,-17.91109329,2.73,0.0,-11.2535,-4.2959,-7.7747,1804.392741,45783.836884,63.581246,0.002,7.243055555555555,7.243055555555555,3.163194444444444,-3.338734567901234,0.4335005780105,92.56899999999996,83.49699999999999,92.039277968,32.0,0.0,0.043789926356759,-0.12643686379709,0.12643686379709,0.043789926356759,2.4,3.0,3.0,-1.0748282898310312e-15,-0.244667722737878,-0.084723540615811,-2.583694664518633,-1.8173797988077242e-16,-2.535355421526175,-2.918901268743502e-16,-1.113910483718966,1.773184719519514,5.542725537835227,170.2834189001526,12.0,11.377964473009229,3.133893419027681,5.75,5.438982236504613,1.31694670951384,0.469491118252306,0.65847335475692,0.094491118252306,0.28347335475692,0.0,0.0,0.29,312.0805106354346,0.5512140698806111,2.523100233100233,4.289999999999999,50.782078099411386,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,13.70378423459136,5.893957685363079,18.16893372890569,0.0,12.33682700553198,11.600939890232516,0.0,0.0,5.893957685363079,13.70378423459136,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,5.893957685363079,26.040611240123337,0.0,0.0,0.0,0.0,0.0,25.429848643328143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,62.23725308641974,5.035509259259259,0.0,0.0,0.0,-6.501929012345679,0.0,0.0,-6.659722222222221,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,1.8812,25.55799999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+Ethinyl estradiol,-4.3,-63.20094934947428,4.188679185599091,-64.16631817980621,3.763143618020274,0.0,-10.024935077200732,-5.8363102132660405,-7.930623775412235,20684.942946037,485862.5439907307,218.5924320528291,0.056618082861594,9.648369236583523,9.648369236583523,1.221125575179056,-4.833873653628118,0.7180018360911571,296.4099999999995,272.218,296.1776300080007,116.0,0.0,0.2930923246819,-0.5079560321952991,0.5079560321952991,0.2930923246819,1.545454545454545,2.545454545454545,3.363636363636363,7.756967465706559e-16,-0.243768615784491,-7.545650953455313e-17,-2.884225434902181,3.470604452968896e-17,-2.8173587629963883,1.132992734362312e-16,-1.112628526970118,2.994664338652653,2.583134684934274,1588.2018581158814,36.29252873988395,34.816496580927726,10.816496580927726,20.29607649196856,17.97474487139159,6.158248290463863,4.885310363079829,4.885310363079829,3.66971725415588,3.66971725415588,2.491108627077939,2.491108627077939,-1.46,1409731089.1569602,3.4700138103041542,4.521896298442718,1.664422092346401,166.003424676995,10.217616382214423,12.721321200437814,0.0,1.431199657232634,1.431199657232634,0.0,0.0,0.0,0.0,6.399401534821945,18.81474514381462,79.1311628627861,30.088644480460733,4.11227566851066,40.37430461795928,0.0,2.862399314465268,0.0,17.202905840122938,56.58445002161872,0.0,29.25415910638388,0.0,18.069347686961493,0.0,0.0,5.749511833283905,0.0,18.681066507663385,6.372924901329379,29.522741693800526,85.89406552844444,18.127256122989884,0.0,0.0,0.0,40.46,108.79102680140944,4.11227566851066,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,10.217616382214423,28.906811881699447,209.00432548841687,0.0,0.0,8.531530451553067,-12.203570103304047,-13.787905735162912,-4.354246209822057,-25.634607179344336,-4.555526712336556,0.0,0.6000000000000001,22.0,2.0,2.0,3.0,0.0,3.0,1.0,0.0,1.0,2.0,2.0,2.0,3.0,2.0,0.0,2.0,4.0,3.612600000000002,86.50660000000003,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
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+RTI 15,-4.554,-56.10732018230961,2.318998611264543,-56.948218099290855,5.208619628299017,0.0,-9.867551444910646,-7.548587093659538,-8.708038431375588,15418.3877686639,367079.1429196646,193.48172353338623,0.375582502684772,13.23846147486772,13.23846147486772,0.024351851851852,-3.646874527588816,0.863658860375849,268.31999999999977,252.19199999999995,268.1324111320004,102.0,0.0,0.259040663715068,-0.318474172486249,0.318474172486249,0.259040663715068,1.55,2.5,3.3,10.89877743035162,-0.248520094189237,2.5574031475183905e-17,-2.490517948608405,9.626464385367681e-17,-2.516293510407178,1.83991496620932,-1.033213621252327,2.767218354434449,2.7138667202834883,1264.6448459721664,27.91976706183824,25.697102672463693,9.697102672463696,16.04645351411098,13.1637989204817,5.216585324981743,3.669006946408315,3.669006946408315,2.501149804449593,2.501149804449593,1.6957421812839262,1.6957421812839262,-2.429999999999999,18700767.55384396,3.8128440983101113,4.594064459484605,1.823897448351453,139.75547529468628,10.209723084138854,5.817862777835028,7.229704856163229,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,44.24638396657392,33.442027007851586,16.733871991061438,26.76775760495332,23.23029155970512,0.0,9.967957041894415,0.0,20.55567635188704,16.706582768454798,41.12098231204709,0.0,0.0,10.209723084138854,17.323111830353618,0.0,0.0,22.371996455561867,0.0,13.70378423459136,49.02863862216329,24.30015133380465,1.4118420783282,0.0,0.0,58.120000000000005,91.4038099079552,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,9.967957041894415,21.973220420881496,126.5695841075628,0.0,20.501799532312923,-0.191881613756613,-4.583947992777356,-3.8136385109599393,-3.214113100487107,-0.998079779751406,-13.93638930880995,0.0,0.266666666666666,20.0,1.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,2.817140000000001,78.58120000000002,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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+Pentachloroethane,-2.6,-27.53077776,5.31149683,-27.58107848,1.086,0.0,-12.1674,-6.8559,-9.5116,3621.828299,141464.621159,91.271793,0.0215,6.718364197530864,6.718364197530864,1.948302469135801,-2.071759259259258,0.5292554442591111,202.295,201.287,199.852088432,44.0,0.0,0.21975731781615,-0.100606720772808,0.21975731781615,0.100606720772808,1.2857142857142851,1.428571428571428,1.428571428571428,35.53814632653055,-0.082631305254411,1.325858313489929,-2.213594135973068,1.6550373610926892,-2.269682823383707,6.361712696759794,-0.407765360979221,1.2532975784630431,4.020391543176799,65.40990953421706,7.0,3.889822365046136,6.669467095138408,3.25,1.694911182523068,3.084733547569204,0.7581698769758191,3.988795345213173,0.214285714285714,1.928571428571428,0.0,0.0,1.45,21.30605883387173,6.568343195266271,2.8382008195783053,3.98691275167785,68.02549477680233,0.0,0.0,4.81232132945174,3.792535935529771,0.0,0.0,0.0,0.0,0.0,23.20187978046503,34.802819670697545,0.0,0.0,1.37075855617022,1.37075855617022,58.00469945116258,0.0,0.0,0.0,8.604857264981511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.00469945116258,8.604857264981511,0.0,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,8.604857264981511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.3754580073328,4.770061728395062,25.35725308641975,-2.071759259259258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.1603,35.784000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+Diethyl phthalate ,-2.35,-49.13368760210933,3.672150500985987,-49.755497469193045,4.232527698666034,0.0,-11.464086576721469,-7.791933399129664,-9.628043662725783,9554.055470071631,222187.2578532156,149.88623829992585,0.117741818496169,12.358585719009826,12.358585719009826,1.086318066578483,-3.629951459750567,0.7313625096648501,222.2400000000001,208.128,222.089208928,86.0,0.0,0.338495872733042,-0.462372421938292,0.462372421938292,0.338495872733042,1.1875,1.625,2.0,10.848173396240536,-0.249074201419245,-4.834125985683431e-17,-2.395728623184106,2.6712431948661998e-17,-2.426024635775301,0.08511220247302,-1.053404458687972,2.521302769751369,3.655531312864772,798.3893147610279,24.0330157158901,21.632993161855453,7.6329931618554525,13.154371643918696,10.72474487139159,3.724744871391589,2.233163247594392,2.233163247594392,1.383205769029128,1.383205769029128,0.8134459934385121,0.8134459934385121,-1.839999999999999,682012.3992177453,3.092500161415289,5.900534456325564,2.823480898816076,113.84077746732724,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,12.08483741532659,25.78862164991795,8.224551337021321,35.21094191858833,38.25342006212683,11.9386105759037,0.0,0.0,0.0,13.70378423459136,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,0.0,53.61038137251212,24.16967483065318,0.0,0.0,0.0,52.60000000000001,74.0569431103748,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,19.19061978638308,110.26816869868544,0.0,24.717171438019648,0.0,-2.721357709750566,-3.991629818594105,-4.665716254094232,0.0,-14.273303020932891,0.0,0.333333333333333,16.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,6.0,0.0,0.0,0.0,1.0,2.04,58.35500000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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diff --git a/databases/Regression/AQME-ROBERT_B_predict_barrier.csv b/databases/Regression/AQME-ROBERT_B_predict_barrier.csv
new file mode 100644
index 0000000..1636dd6
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_B_predict_barrier.csv
@@ -0,0 +1,1902 @@
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diff --git a/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv b/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
new file mode 100644
index 0000000..a366f16
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
@@ -0,0 +1,30 @@
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diff --git a/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv b/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
new file mode 100644
index 0000000..c0ca8da
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
@@ -0,0 +1,24 @@
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diff --git a/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv b/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
new file mode 100644
index 0000000..36a2ab0
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
@@ -0,0 +1,16 @@
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diff --git a/databases/Regression/AQME-ROBERT_interpret_CO2.csv b/databases/Regression/AQME-ROBERT_interpret_CO2.csv
new file mode 100644
index 0000000..2e41ff0
--- /dev/null
+++ b/databases/Regression/AQME-ROBERT_interpret_CO2.csv
@@ -0,0 +1,20 @@
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+CH2-Phe,C1(CC2=CC=CC=C2)OC1,26.58,-0.0563,0.6659,0.017,0.0349,0.0469,32.8896,0.365,-0.0026,1.7378,4.7428,0,1.702,5.9477,0.0017,15.0235,1.6013,13.9275,11.3952,-9.72,1.6751,8.6438,-1.7474,1.6656,0,319.6405,-2.8758,-0.67,-8.4802,102.4596,0.0357,10.3912,0.0962,3.4481,0.5724,1.4218,13.7036,2.1464,109.1815,1.6279
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+PhePhe,C1(C2(C3=CC=CC=C3)OC2)=CC=CC=C1,31.94,-0.0502,0.6418,0.0238,0.0325,0.0443,22.8591,0.4712,-0.002,1.741,4.742,0,1.702,5.962,0.003,18.6022,1.6116,13.9338,10.9003,-9.8318,1.0685,8.2446,-0.7122,1.5723,0,396.7322,-3.5107,-0.6595,-8.6296,153.4243,0.073,8.9568,0.1116,3.7662,0.7918,1.2418,12.6632,4.4427,102.2531,2.9604
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+PhePhe(cis),[C@H]1(C2=CC=CC=C2)O[C@H]1C3=CC=CC=C3,29.35,-0.043,0.6251,0.0296,0.0288,0.0402,25.759,0.4622,-0.002,1.738,4.744,0,1.702,5.938,0.0022,17.1309,1.5981,13.8906,10.8896,-9.5011,1.3885,8.1881,-0.803,1.6476,0,386.7715,-2.9385,-0.6219,-8.5412,153.4697,0.0731,8.9911,0.1112,3.6926,0.7583,1.274,12.7306,4.3235,102.3438,3.4992
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+Glyc,CC(C(OCC1OC1)=O)=C,21.4,-0.0567,0.6591,0.032,0.0692,0.0835,36.6458,0.3498,-0.003,1.7399,4.7535,0,1.702,5.9303,0.0056,14.1495,1.6065,13.9264,11.1225,-10.5237,0.5988,9.0746,-0.6417,2.829,0,326.9775,-6.2118,-1.731,-9.4774,92.0251,0.0712,9.7163,0.1029,4.2164,0.9149,1.1,13.8976,2.5064,92.7073,0.5045
diff --git a/databases/Regression/A_predict_G-Exp.csv b/databases/Regression/A_predict_G-Exp.csv
new file mode 100644
index 0000000..4b94b34
--- /dev/null
+++ b/databases/Regression/A_predict_G-Exp.csv
@@ -0,0 +1,19 @@
+ligand,G_Exp,E_HOMO,V_Bur,dist
+TPMANMe2,10,-0.45,-1.19,-0.72
+TPMA*3,12.1,-0.62,-0.96,-0.74
+TPMA*2,13.4,-0.94,-1.01,-0.69
+Cyclam-B,13.6,1.69,0.32,-0.41
+TPMA*1,13.7,-1.26,-1.08,-0.65
+Me6TREN,13.8,-0.37,-0.01,-0.66
+TPMA,15.0,-1.60,-1.15,-0.66
+BPED,16.6,-0.88,-0.70,1.45
+PMDTA,16.9,-0.84,-0.86,1.50
+Me4Cyclam,17.7,1.24,0.67,0.33
+N[2_2_2],18.6,-0.04,-0.03,1.91
+BPMPA,18.8,-2.20,-1.45,1.30
+bpy,19.1,-2.04,-1.26,0.57
+Et6TREN,19.3,-0.33,1.89,-0.44
+TPMAPh,19.4,-1.45,0.34,-0.07
+TMEDA,20.0,-0.56,0.29,1.40
+N[3_2_3],20.6,0.14,0.94,1.25
+N[2_3_2],21.5,0.48,0.46,1.39
diff --git a/databases/Regression/B_predict_ddG.csv b/databases/Regression/B_predict_ddG.csv
new file mode 100644
index 0000000..24f37bf
--- /dev/null
+++ b/databases/Regression/B_predict_ddG.csv
@@ -0,0 +1,20 @@
+Label,N%VBp,N%VBd,NqC-B,NνC-B,NddG≠
+4-CF3Ph,-0.7700,-0.7880,-0.6412,0.0223,-0.843
+3-FPh,-0.6980,-0.4860,-0.6412,0.2925,-0.843
+4-FPh,-0.7620,-0.7880,0.2137,-0.6404,-0.775
+3-5-FPh,-0.6340,-0.1830,-1.2824,0.8384,-0.755
+4-MePh,-0.7730,-0.8110,0.2137,-0.9171,-0.594
+3-MePh,-0.6150,-0.2500,-0.2137,-0.7355,-0.541
+2-FPh,-0.2390,-0.7770,1.2824,0.4723,-0.521
+4-OMePh,-0.7700,-0.7880,0.6412,-0.8484,-0.438
+Ph,-0.7660,-0.8000,0.0000,-0.2479,-0.316
+3-CF3Ph,-0.4350,0.2510,-0.4275,1.0530,-0.311
+3-5-MeOPh,-0.5550,-0.0070,-1.0687,-0.1726,-0.247
+2-MePh,0.3930,-0.6730,0.0000,-1.4321,-0.247
+2-CF3Ph,1.6240,0.3670,-1.0687,1.7289,-0.247
+3-OMePh,-0.6570,-0.4030,1.2824,-0.2262,-0.046
+2-OMePh,1.0330,0.1570,0.8550,-0.8795,0.345
+3-5-CF3Ph,0.0620,1.6040,-0.6412,1.5858,0.601
+C6F5,0.3780,-0.1720,1.7099,1.6950,1.013
+9-Anth,2.2290,2.5240,-1.7099,-1.4113,1.655
+2-6-OMePh,1.9550,2.0230,1.4962,-0.1773,3.110
diff --git a/databases/Regression/C_predict_ee.csv b/databases/Regression/C_predict_ee.csv
new file mode 100644
index 0000000..17d3e29
--- /dev/null
+++ b/databases/Regression/C_predict_ee.csv
@@ -0,0 +1,369 @@
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diff --git a/databases/Regression/C_predict_selectivity.csv b/databases/Regression/C_predict_selectivity.csv
new file mode 100644
index 0000000..a3a3625
--- /dev/null
+++ b/databases/Regression/C_predict_selectivity.csv
@@ -0,0 +1,22 @@
+Label,N%VBp,N%VBd,Nσyy,Nselectivity
+Ru-11,0.9221,0.8299,1.0951,-1.040
+Ru-5,1.0331,0.8529,0.6876,-1.040
+Ru-2,1.0291,0.8589,0.8329,-1.040
+Ru-13,0.3410,1.2828,1.2236,-0.997
+Ru-1,1.0231,0.8709,0.8171,-0.997
+Ru-14,-0.0751,-0.0190,0.5261,-0.867
+Ru-4,1.0471,0.8529,0.7448,-0.824
+Ru-8,1.0211,0.8649,0.8168,-0.522
+Ru-3,1.0151,0.8649,0.8150,-0.479
+Ru-6,0.7611,0.6629,-0.1341,-0.393
+Ru-10,0.1790,-0.2160,-0.4930,-0.349
+Ru-12,-0.3011,-0.4450,0.9967,-0.306
+Ru-15,0.3410,0.7199,0.5235,-0.177
+Ru-7,-0.0080,-0.0190,-0.8651,0.255
+Ru-9,-0.0201,0.1829,0.3407,0.384
+Ru-16,-1.3202,-1.5019,-1.4307,0.859
+Ru-21,-1.6493,-1.0050,-0.8253,1.248
+Ru-20,-1.6983,-1.9379,-1.0911,1.463
+Ru-17,-1.3182,-1.4629,-1.5005,1.463
+Ru-18,-1.3672,-1.5179,-1.5438,1.636
+Ru-19,-0.9552,-0.7190,-1.5363,1.722
diff --git a/databases/Regression/DFT_predict_ddG.csv b/databases/Regression/DFT_predict_ddG.csv
new file mode 100644
index 0000000..430091c
--- /dev/null
+++ b/databases/Regression/DFT_predict_ddG.csv
@@ -0,0 +1,17 @@
+benzaldehyde,B5,L,d-y(μL),∆∆G‡
+3-F,3.72,6.34,-1.88,2.27
+3-Cl,4.37,6.34,-1.82,2.13
+3-Br,4.65,6.34,-1.79,1.85
+3-I,5.06,6.42,-1.91,1.60
+3-COOMe,5.30,8.66,-3.85,1.63
+3-CF3,4.81,7.16,-1.27,1.22
+3-NO2,4.91,7.11,-0.23,1.13
+4-F,3.23,7.03,-1.32,2.27
+4-Cl,3.23,7.74,-1.19,2.27
+4-Br,3.23,8.05,-1.12,2.44
+4-I,3.24,8.39,-1.34,2.27
+4-COOMe,3.61,9.26,-2.00,2.08
+4-CF3,3.23,7.75,0.18,2.13
+4-CN,3.23,8.43,1.96,1.55
+"3,5-Cl",4.56,6.34,-0.96,1.51
+"3,5-Br",4.85,6.34,-0.93,1.26
diff --git a/databases/Regression/D_predict_ddG.csv b/databases/Regression/D_predict_ddG.csv
new file mode 100644
index 0000000..5e3227d
--- /dev/null
+++ b/databases/Regression/D_predict_ddG.csv
@@ -0,0 +1,22 @@
+Label,N%VBp,N%VBd,NνsCO,NνaCO,N103Rh,NddG≠
+Rh19,-2.0680,-1.4670,0.9258,1.0760,-0.2109,-2.162
+Rh21,-2.6580,-1.5670,1.0270,1.5520,-1.1030,-1.935
+Rh18,-1.3760,-1.1210,0.2170,0.1246,0.1079,-1.626
+Rh17,0.7140,1.7490,0.4195,-0.8272,-0.6169,-0.754
+Rh14,-1.1220,-1.7120,0.2170,0.2436,0.5520,-0.653
+Rh15,0.5010,0.8920,-0.7956,-0.5892,0.7233,-0.582
+Rh20,-0.1480,0.9330,-0.0868,0.2436,-0.4230,-0.031
+Rh10,0.2020,-0.3440,1.9380,2.0280,0.2479,0.002
+Rh04,-0.1160,-0.3230,-0.7956,-0.7082,0.8624,0.033
+Rh01,-0.4320,-1.3600,-0.9981,-0.8272,0.7254,0.142
+Rh06,0.3060,-0.0980,-0.8969,-0.7082,0.5428,0.267
+Rh05,0.3040,-0.0980,-0.5931,-0.4702,0.5687,0.298
+Rh07,0.4840,0.4070,0.3182,0.3626,0.6777,0.309
+Rh02,0.3490,-0.2370,-0.9981,-0.8272,0.6006,0.403
+Rh03,0.3700,-0.0920,-0.9981,-0.8272,0.6661,0.428
+Rh09,0.8280,0.6260,-0.4918,-0.4702,0.1975,0.430
+Rh08,0.6370,0.1880,-0.5931,-0.8272,-0.0685,0.457
+Rh11,0.6780,0.3420,-0.7956,-0.7082,0.8290,0.770
+Rh13,1.0340,1.1840,2.6470,2.5040,-1.5220,1.217
+Rh22,0.6180,0.9660,0.5208,-0.2323,-3.3290,1.340
+Rh12,0.894,1.131,-0.1881,-0.1133,-0.0289,1.649
diff --git a/databases/Regression/D_predict_integral.csv b/databases/Regression/D_predict_integral.csv
new file mode 100644
index 0000000..e681664
--- /dev/null
+++ b/databases/Regression/D_predict_integral.csv
@@ -0,0 +1,1174 @@
+ID,Spectral_Integral,CN_IP,CN_EA,NN_IP,NN_EA,CN_HOMO,CN_LUMO,NN_HOMO,NN_LUMO,lCN_C_mull,lCN_N_mull,lNN_N1_mull,lNN_N2_mull
+CN1_NN20,611504.6017,8.4427,0.1687,7.981,0.8474,-2.8907,-2.3902,-3.947,-3.8515,-0.05627,-0.33488,-0.30166,-0.30171
+CN1_NN21,8869.459153,8.4427,0.1687,7.8492,1.5286,-2.8907,-2.3902,-4.655,-4.0396,-0.05627,-0.33488,-0.31417,-0.31568
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diff --git a/databases/Regression/D_predict_integral_External-test.csv b/databases/Regression/D_predict_integral_External-test.csv
new file mode 100644
index 0000000..027c898
--- /dev/null
+++ b/databases/Regression/D_predict_integral_External-test.csv
@@ -0,0 +1,208 @@
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diff --git a/databases/Regression/Database_original_predict_ddg.csv b/databases/Regression/Database_original_predict_ddg.csv
new file mode 100644
index 0000000..809f9ca
--- /dev/null
+++ b/databases/Regression/Database_original_predict_ddg.csv
@@ -0,0 +1,154 @@
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new file mode 100644
index 0000000..0a0e486
--- /dev/null
+++ b/databases/Regression/Database_original_predict_ddg_test.csv
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diff --git a/databases/Regression/E_predict_barrier.csv b/databases/Regression/E_predict_barrier.csv
new file mode 100644
index 0000000..55cba42
--- /dev/null
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+ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_dft-no2_1_smi1_1_s_1,5929,3157,2695,4158,1771,0,0,0,0,1,6,5,9,23,0,0,0,0,36,90,84,216,138,0,0,0,0,1.988,5.95,5.006,9.264,10.053,0,0,0,0,4.84,38.654,33.44,50.49,111.32,0,0,0,0,0,421,350,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,16,18,115,0,0,0,0,0,4.24,3.5,6.12,25.3,0,0,0,0,0,-4.37,-4.2,-3.15,0,0,0,0,0,6806,8134,8486,12034,8706,4154,2772,1488,320,44,94,174,202,268,358,228,248,320,282,740,1032,1352,1612,1310,1196,992,320,14.489,40.829,60.386,76.237,95.11,88.836,60.733,56.122,30.752,273.307,620.264,1130.714,1338.532,1703.166,2321.096,1449.432,1391.28,1548.8,11.5
+ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_dft-oh_1_smi1_1_s_1,5929,2002,2772,4158,1771,0,0,0,0,1,4,6,9,23,0,0,0,0,16,40,60,144,92,0,0,0,0,1.988,4.019,5.443,9.264,10.053,0,0,0,0,4.84,24.398,38.28,50.49,111.32,0,0,0,0,0,282,426,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,9,0,69,0,0,0,0,0,2.79,4.6,6.12,25.3,0,0,0,0,0,-2.29,-4.2,-3.15,0,0,0,0,0,6694,5616,7972,11020,7156,3572,2818,1488,320,43,88,162,188,242,284,274,248,320,250,620,896,1084,1188,1152,1242,992,320,13.645,35.5,54.389,67.868,79.309,73.373,65.154,56.122,30.752,257.072,565.058,1017.582,1175.2,1472.614,1766.3,1672.072,1391.28,1548.8,18.3
+ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,2079,2695,4158,1771,0,0,0,0,1,4,5,9,23,0,0,0,0,16,36,56,144,92,0,0,0,0,1.988,3.892,5.006,9.264,10.053,0,0,0,0,4.84,25.586,33.44,50.49,111.32,0,0,0,0,0,281,350,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,6,0,69,0,0,0,0,0,2.88,3.5,6.12,25.3,0,0,0,0,0,-2.83,-4.2,-3.15,0,0,0,0,0,6710,5754,7854,11054,7194,3510,2772,1488,320,42,86,160,182,232,266,228,248,320,246,608,872,1040,1088,1034,1196,992,320,13.439,34.837,53.12,65.871,75.925,68.017,60.733,56.122,30.752,256.238,552.298,1016.164,1157.956,1430.52,1719.968,1449.432,1391.28,1548.8,13.8
diff --git a/databases/Regression/E_predict_ddG.csv b/databases/Regression/E_predict_ddG.csv
new file mode 100644
index 0000000..1693c2e
--- /dev/null
+++ b/databases/Regression/E_predict_ddG.csv
@@ -0,0 +1,27 @@
+Label,N%VBp,N%VBd,NNBOC=O,NνC=O,NddG≠
+L05,-1.2050,-2.0490,-1.7803,-2.8110,-1.617
+L53,-1.2180,-0.2810,-0.3338,-1.2348,-1.327
+L32,0.4269,-0.8910,1.1127,0.2342,-1.265
+L38,0.0759,-1.3980,0.9519,0.1904,-1.171
+L52,0.5589,-0.5540,1.1127,0.1838,-1.139
+L39,0.1129,-0.2570,0.7912,0.2145,-1.039
+L15,-1.1110,-0.1280,-1.2981,-2.3447,-0.937
+L45,-1.5630,-0.0400,-0.3338,-0.1073,-0.864
+L51,1.0779,0.4349,1.4341,0.3458,-0.467
+L50,0.5599,1.0529,1.2734,0.2167,-0.467
+L47,-0.0831,0.2500,-0.8160,-1.7033,-0.467
+L40,1.7658,-0.7310,1.4341,0.6917,-0.333
+L41,1.2549,-0.0720,1.2734,0.8887,-0.079
+L43,-1.4570,-0.8110,-0.8160,-0.1183,0.031
+L11,-1.1560,-0.6260,-0.9767,-0.5233,0.215
+L49,1.9648,0.9649,1.4341,0.6107,0.349
+L42,-1.9040,-1.2610,-1.2981,-0.2934,0.349
+L46,0.0559,-0.0150,-0.8160,-0.0088,0.658
+L44,-0.1001,-0.6420,-0.1731,0.7596,0.748
+L54,0.0559,0.0250,0.3091,0.9522,0.942
+L48,0.0829,-0.0150,0.1483,0.9763,1.049
+L37,0.3819,2.3959,-0.8160,0.2561,1.049
+L36,0.4989,1.6799,-0.3338,0.8778,1.294
+L35,0.1249,0.7559,-0.4945,0.7442,1.294
+L34,0.3769,1.3509,-0.8160,0.0109,1.433
+L33,0.4219,0.8609,-0.1731,0.9916,1.763
diff --git a/databases/Regression/F_predict_ddG.csv b/databases/Regression/F_predict_ddG.csv
new file mode 100644
index 0000000..23e1813
--- /dev/null
+++ b/databases/Regression/F_predict_ddG.csv
@@ -0,0 +1,30 @@
+LNiArCl,ddG,Pol,NBON1,NBOC4
+L9,0.92,226.7,-0.428,-0.612
+L10,0.9,346.4,-0.433,-0.4
+L2,1.63,272.6,-0.434,-0.227
+L11,0.94,296.6,-0.433,-0.402
+L12,1.68,295.1,-0.435,-0.223
+L3,1.74,366,-0.435,-0.221
+L13,1.18,266.9,-0.427,-0.252
+L14,1.58,331.8,-0.432,-0.239
+L15,1.1,328.1,-0.421,-0.051
+L1,0.8,350.5,-0.427,-0.423
+L16,0.86,387,-0.427,-0.419
+L17,0.86,377.2,-0.427,-0.422
+L19,0.77,461.5,-0.427,-0.42
+L18,0.86,385.1,-0.429,-0.429
+L20,0.88,381.9,-0.431,-0.423
+L21,0.65,422.6,-0.428,-0.423
+L22,0.8,469.8,-0.43,-0.433
+L23,0.9,420.2,-0.431,-0.431
+L24,0.73,445.2,-0.43,-0.43
+L25,0.7,478.8,-0.434,-0.288
+L6,1.68,512.4,-0.445,-0.224
+L7,1.49,416.5,-0.444,-0.224
+L8,1.15,442.1,-0.433,-0.224
+L26,1.49,519.9,-0.447,-0.223
+L27,1.45,444.7,-0.435,-0.224
+L28,1.15,304.8,-0.438,-0.23
+L29,1.53,435.15,-0.451,-0.224
+L4,1.58,318.03,-0.445,-0.223
+L5,1.74,342.35,-0.449,-0.2235
diff --git a/databases/Regression/G_predict_dG.csv b/databases/Regression/G_predict_dG.csv
new file mode 100644
index 0000000..ea064d6
--- /dev/null
+++ b/databases/Regression/G_predict_dG.csv
@@ -0,0 +1,45 @@
+Label,N%VBp,N%VBd,NdG
+01_Zr,-1.0481,-2.6886,-1.675
+02_Zr,-2.9512,-2.1137,-3.188
+03_Zr,-2.7522,-1.4048,-1.950
+04_Zr,-1.6501,-1.9787,-1.950
+05_Zr,-1.0041,-1.4088,-1.331
+06_Zr,-0.7321,-1.7627,-0.919
+07_Zr,-0.7171,-1.1428,-0.919
+08_Zr,0.3410,-0.8889,-0.438
+09_Zr,0.8550,0.1410,-0.025
+10_Zr,0.9360,-0.3789,0.181
+11_Zr,-1.8341,-1.0988,-1.607
+12_Zr,-1.6651,-0.6739,-0.988
+13_Zr,-0.7021,-0.5299,-0.300
+14_Zr,-0.1511,-0.8129,-0.369
+15_Zr,-0.6801,-0.8669,-0.506
+16_Zr,-0.4231,-0.1270,-0.369
+17_Zr,-1.0111,-0.5709,-0.988
+18_Zr,0.4220,-0.0310,0.456
+19_Zr,-0.3861,0.4740,0.181
+20_Zr,0.8330,0.3810,0.388
+21_Zr,0.5250,0.0830,0.456
+22_Zr,0.6350,0.8539,0.869
+23_Zr,0.6940,0.7309,1.075
+24_Zr,0.3630,0.9259,0.594
+25_Zr,0.8190,0.9829,0.663
+26_Zr,0.5470,0.6989,0.388
+27_Zr,0.5910,0.8289,0.663
+28_Zr,0.2230,0.9619,1.144
+29_Zr,0.5320,0.7519,0.113
+30_Zr,0.6280,0.6309,0.456
+31_Zr,0.4660,0.3970,0.525
+32_Zr,0.8040,0.3450,0.250
+33_Zr,1.1270,1.1419,1.144
+34_Zr,0.7300,0.8519,1.075
+35_Zr,0.5690,0.7129,0.731
+36_Zr,0.3260,0.4570,0.456
+37_Zr,0.7970,0.5709,0.319
+38_Zr,0.7230,0.7329,0.869
+39_Zr,0.6790,0.7189,0.731
+40_Zr,0.6790,0.7189,0.800
+41_Zr,0.7230,0.7369,0.869
+42_Zr,-0.0480,0.9819,0.250
+43_Zr,0.7160,0.7349,0.869
+44_Zr,0.4730,0.9329,1.006
diff --git a/databases/Regression/H_predict_ln-k.csv b/databases/Regression/H_predict_ln-k.csv
new file mode 100644
index 0000000..a8a980a
--- /dev/null
+++ b/databases/Regression/H_predict_ln-k.csv
@@ -0,0 +1,45 @@
+Coupling,ln(k)_rate,NBO-C1 C=O_anion_boltz,Vbur-2.0A_anion_boltz,IR-freq-C=O_interm_boltz,Sterimol-B1-N1-C4_amine_boltz
+Ac13-N16,-4.216512196,0.83572,87.29720039,1739.45434,1.925297439
+Ac9-N9,-3.998125704,0.78197,88.06239393,1763.976767,2.112935897
+Ac17-N14,-3.830443018,0.81354,88.25029965,1766.764619,1.925841458
+Ac5-N6,-3.610068274,0.81847,89.5751324,1773.928111,1.796887292
+Ac13-N1,-3.429596856,0.83572,87.29720039,1739.45434,1.741608587
+Ac17-N5,-3.39620984,0.81354,88.25029965,1766.764619,1.985045364
+Ac7-N14,-3.379925246,0.79893466,88.51134675,1785.707933,1.925841458
+Ac6-N15,-2.758291418,0.826300002,88.91026904,1773.605116,1.746078034
+Ac5-N2,-2.569158202,0.81847,89.5751324,1773.928111,1.7
+Ac6-N4,-2.167180456,0.826300002,88.91026904,1773.605116,1.808569748
+Ac17-N6,-1.973641123,0.81354,88.25029965,1766.764619,1.796887292
+Ac4-N7,-1.23048791,0.78317,90.21519914,1766.784698,1.7505709
+Ac5-N15,-2.640858952,0.81847,89.5751324,1773.928111,1.746078034
+Ac4-N3,-1.100363822,0.78317,90.21519914,1766.784698,1.852308703
+Ac17-N2,-0.716313459,0.81354,88.25029965,1766.764619,1.7
+Ac1-N10,-0.522982554,0.791253592,88.01249792,1790.916724,2.003152874
+Ac17-N3,-0.482481151,0.81354,88.25029965,1766.764619,1.852308703
+Ac15-N5,-0.442077227,0.74986,87.20359145,1762.585214,1.985045364
+Ac20-N11,-0.396009949,0.75925,87.23678412,1747.969794,2.011602607
+Ac22-N11,-0.286749174,0.76646,88.08682597,1796.504207,2.011602607
+Ac4-N2,-0.284885985,0.78317,90.21519914,1766.784698,1.7
+Ac16-N1,-0.262729331,0.78459,87.30201412,1749.246673,1.741608587
+Ac1-N12,-0.232499684,0.791253592,88.01249792,1790.916724,1.732529755
+Ac7-N15,-0.127492521,0.79893466,88.51134675,1785.707933,1.746078034
+Ac21-N9,0.068779515,0.76071,87.23029979,1749.692406,2.112935897
+Ac17-N15,0.114756237,0.81354,88.25029965,1766.764619,1.746078034
+Ac19-N8,0.140022778,0.793809422,87.94079776,1788.65116,1.7
+Ac9-N6,0.20859828,0.78197,88.06239393,1763.976767,1.796887292
+Ac1-N6,0.449354394,0.791253592,88.01249792,1790.916724,1.796887292
+Ac15-N16,0.821452441,0.74986,87.20359145,1762.585214,1.925297439
+Ac22-N14,0.975954893,0.76646,88.08682597,1796.504207,1.925841458
+Ac11-N10,1.058796732,0.71018,89.13534691,1772.145482,2.003152874
+Ac18-N12,1.276591096,0.74463,87.16652038,1732.108671,1.732529755
+Ac15-N15,1.397938801,0.74986,87.20359145,1762.585214,1.746078034
+Ac10-N11,1.578359957,0.75914,88.56782184,1806.896811,2.011602607
+Ac12-N6,1.58314527,0.7461,87.12254479,1748.274241,1.796887292
+Ac8-N3,1.584899288,0.7705,87.17531194,1742.109174,1.852308703
+Ac8-N13,1.644438194,0.7705,87.17531194,1742.109174,1.744693151
+Ac12-N3,1.787090252,0.7461,87.12254479,1748.274241,1.852308703
+Ac2-N8,1.799123951,0.788327506,87.16257405,1789.566069,1.7
+Ac3-N7,1.91348288,0.78027,87.3864621,1768.921645,1.7505709
+Ac2-N13,1.963307926,0.788327506,87.16257405,1789.566069,1.744693151
+Ac8-N6,2.059959238,0.7705,87.17531194,1742.109174,1.796887292
+Ac14-N13,2.305251535,0.81384,87.37861902,1799.56293,1.744693151
diff --git a/databases/Regression/H_predict_ln-k_External-test.csv b/databases/Regression/H_predict_ln-k_External-test.csv
new file mode 100644
index 0000000..1d20176
--- /dev/null
+++ b/databases/Regression/H_predict_ln-k_External-test.csv
@@ -0,0 +1,8 @@
+Coupling,Acid,Amine,ln(k)_rate,NBO-C1 C=O_anion_boltz,Vbur-2.0A_anion_boltz,IR-freq-C=O_interm_boltz,Sterimol-B1-N1-C4_amine_boltz
+AcA-NA,AcA,NA,2.693951277,0.779679977,88.00001653,1786.669247,1.943601516
+AcC-NC,AcC,NC,-1.935168053,0.82311976,89.32796206,1774.825805,1.731845988
+AcE-NE,AcE,NE,-4.107429802,0.77847,90.37310924,1769.927622,1.751976453
+AcD-ND,AcD,ND,-3.604538306,0.797451034,88.37196693,1789.539988,2.133757334
+AcB-NB_endo,AcB,NB_endo,-1.816154626,0.79147,87.85456854,1790.865818,1.965330004
+AcB-NB_exo,AcB,NB_exo,-0.200892942,0.79147,87.85456854,1790.865818,2.225176007
+Sunitinib,Sunitinib-acid,Sunitinib-amine,-5.698794933,0.84923,87.34197071,1728.941424,1.744036664
diff --git a/databases/Regression/Hvapor.csv b/databases/Regression/Hvapor.csv
new file mode 100644
index 0000000..b854af0
--- /dev/null
+++ b/databases/Regression/Hvapor.csv
@@ -0,0 +1,134 @@
+Name,IF,g3,SS,SGBP,Hardness,Hvapor
+3-Chlorobiphenyl,5155.712182,169.0205792,69.91409,637.09491,0.308859,74.3
+4-Chlorobiphenyl,5155.573881,148.1919051,69.81467,637.06127,0.289335,71.6
+"2,2prime-Dichlorobiphenyl",7335.521412,164.1925843,55.2655,740.609,0.335502,72.6
+"2,3-Dichlorobiphenyl",7335.438844,164.6415871,55.21398,740.59158,0.318685,73.4
+"2,3prime-Dichlorobiphenyl",7335.655698,167.8778325,55.29424,740.63454,0.315586,77.8
+"2,4-Dichlorobiphenyl",7335.641197,165.6496185,55.28842,740.63601,0.311422,75.4
+"2,4prime-Dichlorobiphenyl",7335.640527,165.9752906,55.28626,740.63179,0.310096,76.5
+"3,3prime-Dichlorobiphenyl",7335.714669,152.9047235,55.32234,740.65414,0.304095,81
+"3,4-Dichlorobiphenyl",7335.512128,170.535367,55.24334,740.61529,0.300158,79.5
+"3,4prime-Dichlorobiphenyl",7335.701089,170.5697235,55.31604,740.65343,0.299372,82
+"4,4prime-Dichlorobiphenyl",7335.696206,152.499661,55.31261,740.65411,0.294904,81.4
+"2,2prime,3-Trichlorobiphenyl",9515.298642,164.2199363,40.58878,844.12292,0.326144,79.9
+"2,2prime,4-Trichlorobiphenyl",9515.525733,165.3396919,40.67061,844.17128,0.322233,81.6
+"2,2prime,5-Trichlorobiphenyl",9515.500686,164.435106,40.66656,844.17104,0.319932,80.2
+"2,2prime,6-Trichlorobiphenyl",9515.278867,163.8863863,40.5862,844.11483,0.328725,81
+"2,3,3prime-Trichlorobiphenyl",9515.445446,168.3617765,40.62538,844.15274,0.31486,93.7
+"2,3,4prime-Trichlorobiphenyl",9515.427448,166.398345,40.61676,844.14925,0.308782,81
+"2,3,4-Trichlorobiphenyl",9515.236587,165.856837,40.53959,844.10799,0.310051,88.6
+"2,3,6-Trichlorobiphenyl",9515.324123,161.2430067,40.5817,844.13283,0.325741,89.2
+"2,3prime,4prime-Trichlorobiphenyl",9515.444325,170.4039162,40.62284,844.15324,0.306806,88.3
+"2,3prime,4-Trichlorobiphenyl",9515.6454,169.8209056,40.69695,844.19576,0.307532,93.2
+"2,3prime,5prime-Trichlorobiphenyl",9515.649336,169.4610405,40.69915,844.19595,0.312026,83.3
+"2,3prime,5-Trichlorobiphenyl",9515.631744,167.8875673,40.69662,844.19674,0.307074,89.4
+"2,4,4prime-Trichlorobiphenyl",9515.633487,167.4232605,40.69007,844.19296,0.302183,89.3
+"2,4prime,5-Trichlorobiphenyl",9515.616439,166.3854901,40.68855,844.19346,0.302775,91.2
+"2,4prime,6-Trichlorobiphenyl",9515.582262,161.255774,40.66872,844.17797,0.324646,82.9
+"2,2prime,3,3prime-Tetrachlorobiphenyl",11695.07044,167.3085976,25.91035,947.63595,0.323373,94.7
+"2,2prime,3,4prime-Tetrachlorobiphenyl",11695.2987,165.3969102,25.99256,947.68401,0.319205,95.2
+"2,2prime,3,4-Tetrachlorobiphenyl",11695.08684,165.7189556,25.913,947.63845,0.32085,90.5
+"2,2prime,3,5prime-Tetrachlorobiphenyl",11695.27001,166.4022422,25.98919,947.68446,0.316382,84.4
+"2,2prime,3,6prime-Tetrachlorobiphenyl",11695.04431,166.5816928,25.90769,947.62653,0.32261,85.9
+"2,2prime,3,6-Tetrachlorobiphenyl",11695.01832,165.5896906,25.90489,947.62832,0.319817,80.5
+"2,2prime,4,4prime-Tetrachlorobiphenyl",11695.52402,167.0179323,26.07476,947.73262,0.31565,90.3
+"2,2prime,4,5prime-Tetrachlorobiphenyl",11695.49482,166.0880929,26.07103,947.7327,0.31349,87.4
+"2,2prime,4,5-Tetrachlorobiphenyl",11695.31029,166.1007926,25.99886,947.69279,0.313979,90.8
+"2,2prime,4,6prime-Tetrachlorobiphenyl",11695.28311,165.5097849,25.98989,947.67602,0.322027,86.5
+"2,2prime,4,6-Tetrachlorobiphenyl",11695.27399,165.444819,25.98936,947.67806,0.323273,81.2
+"2,2prime,5,5prime-Tetrachlorobiphenyl",11695.47214,166.3544905,26.06804,947.73345,0.315542,84.5
+"2,2prime,5,6prime-Tetrachlorobiphenyl",11695.26357,165.227467,25.98902,947.67761,0.317777,84.9
+"2,2prime,6,6prime-Tetrachlorobiphenyl",11694.95671,167.9463202,25.89401,947.60383,0.328837,79.4
+"2,3,3prime,4-Tetrachlorobiphenyl",11695.23905,169.8755452,25.9504,947.66888,0.306861,102.8
+"2,3,4,4prime-Tetrachlorobiphenyl",11695.22274,167.6759879,25.9417,947.66533,0.3103,98.6
+"2,3,4prime,5-Tetrachlorobiphenyl",11695.41439,166.8161899,26.01938,947.71246,0.301501,94.1
+"2,3,4prime,6-Tetrachlorobiphenyl",11695.32217,162.8301467,25.98706,947.69192,0.317453,91.7
+"2,3,5,6-Tetrachlorobiphenyl",11695.0775,162.5666152,25.90012,947.6482,0.319013,97.8
+"2,3prime,4,4prime-Tetrachlorobiphenyl",11695.43728,172.1000475,26.02608,947.71436,0.29923,93
+"2,3prime,4,5-Tetrachlorobiphenyl",11695.44175,170.0505039,26.02825,947.71858,0.301156,96.6
+"2,3prime,4,6-Tetrachlorobiphenyl",11695.5705,164.2965046,26.07345,947.74146,0.320791,90.3
+"2,3prime,4prime,5prime-Tetrachlorobiphenyl",11695.22789,171.6948526,25.94403,947.66794,0.303486,92.4
+"2,3prime,4prime,6-Tetrachlorobiphenyl",11695.37392,164.920145,26.0022,947.69828,0.327105,92.8
+"2,4,4prime,5-Tetrachlorobiphenyl",11695.43506,168.1527683,26.02069,947.71564,0.296694,94.4
+"2,4,4prime,6-Tetrachlorobiphenyl",11695.57257,162.807453,26.07228,947.74159,0.32775,92.4
+"2,2prime,3,3prime,6-Pentachlorobiphenyl",13874.78063,168.4088102,11.22441,1051.13979,0.315717,89.2
+"2,2prime,3,4,4prime-Pentachlorobiphenyl",13875.08235,167.3613914,11.31735,1051.19997,0.314604,100.2
+"2,2prime,3,4,5-Pentachlorobiphenyl",13874.84998,167.3450617,11.23494,1051.15461,0.312777,93.1
+"2,2prime,3,4,5prime-Pentachlorobiphenyl",13875.06534,169.9550736,11.31428,1051.20028,0.311786,99.6
+"2,2prime,3,4,6-Pentachlorobiphenyl",13874.80452,167.1856464,11.22799,1051.14516,0.315143,89
+"2,2prime,3,4,6prime-Pentachlorobiphenyl",13874.82506,169.5463646,11.23115,1051.14093,0.322795,88.6
+"2,2prime,3,4prime,5-Pentachlorobiphenyl",13875.27176,167.1139448,11.39391,1051.24779,0.311239,96
+"2,2prime,3,4prime,5prime-Pentachlorobiphenyl",13875.07663,168.797409,11.32233,1051.20669,0.311342,96.3
+"2,2prime,3,4prime,6-Pentachlorobiphenyl",13875.02057,167.1296407,11.30775,1051.18948,0.314736,89.2
+"2,2prime,3,4prime,6prime-Pentachlorobiphenyl",13875.02647,168.7462183,11.30823,1051.18915,0.319016,96.3
+"2,2prime,3,5,5prime-Pentachlorobiphenyl",13875.24555,168.6768152,11.3904,1051.24861,0.309126,97
+"2,2prime,3,5,6-Pentachlorobiphenyl",13874.77244,166.9308438,11.22197,1051.14319,0.313579,88.5
+"2,2prime,3,5prime,6-Pentachlorobiphenyl",13874.99007,167.4162278,11.30653,1051.19108,0.311519,92.3
+"2,2prime,4,4prime,5-Pentachlorobiphenyl",13875.30721,167.8665894,11.40304,1051.25421,0.308118,102.3
+"2,2prime,4,4prime,6-Pentachlorobiphenyl",13875.26522,167.1082938,11.39311,1051.23907,0.317971,92.1
+"2,2prime,4,5prime,6-Pentachlorobiphenyl",13875.24554,168.2990796,11.39137,1051.2407,0.314193,91.6
+"2,3,3prime,4,4prime-Pentachlorobiphenyl",13875.01676,172.6026882,11.27849,1051.18719,0.298493,106.7
+"2,3,3prime,4,5-Pentachlorobiphenyl",13875.00463,170.2657609,11.27272,1051.18534,0.301195,106.9
+"2,3,3prime,4prime,6-Pentachlorobiphenyl",13875.1199,166.5543,11.32009,1051.2123,0.312923,97.6
+"2,3,3prime,5,6-Pentachlorobiphenyl",13875.07282,165.6849313,11.30666,1051.20743,0.312054,97.4
+"2,3,3prime,5prime,6-Pentachlorobiphenyl",13875.30319,168.7529893,11.39219,1051.25271,0.314209,94.7
+"2,3,4,4prime,5-Pentachlorobiphenyl",13874.98885,168.655523,11.26412,1051.1818,0.296464,107.1
+"2,3,4,4prime,6-Pentachlorobiphenyl",13875.10354,164.5190796,11.31064,1051.20919,0.312491,97.4
+"2,3,4prime,5,6-Pentachlorobiphenyl",13875.07259,164.2813835,11.3054,1051.20741,0.313051,96.9
+"2,3prime,4,4prime,5-Pentachlorobiphenyl",13875.23828,172.78367,11.35594,1051.23659,0.293544,107.6
+"2,3prime,4,4prime,5prime-Pentachlorobiphenyl",13875.22867,173.3727316,11.3518,1051.2307,0.29644,104.4
+"2,3prime,4,4prime,6-Pentachlorobiphenyl",13875.36836,166.6443724,11.40535,1051.2618,0.315606,102.2
+"2,3prime,4,5,5prime-Pentachlorobiphenyl",13875.43885,174.1941881,11.4333,1051.2804,0.298342,106.2
+"2,3prime,4,5prime,6-Pentachlorobiphenyl",13875.55054,168.7036966,11.47728,1051.30229,0.316985,99.7
+"2,2prime,3,3prime,4,5-Hexachlorobiphenyl",16054.6202,170.5395175,-3.44244,1154.66762,0.309878,99.3
+"2,2prime,3,3prime,4,5prime-Hexachlorobiphenyl",16054.82717,171.0126693,-3.36178,1154.71509,0.309296,113.2
+"2,2prime,3,3prime,4,6-Hexachlorobiphenyl",16054.55787,170.5150892,-3.45212,1154.65659,0.311362,96.6
+"2,2prime,3,3prime,4,6prime-Hexachlorobiphenyl",16054.56704,171.1389442,-3.45169,1154.65443,0.313208,101.1
+"2,2prime,3,3prime,5,6-Hexachlorobiphenyl",16054.52794,170.1167544,-3.45694,1154.6549,0.309787,92.1
+"2,2prime,3,3prime,5,6prime-Hexachlorobiphenyl",16054.75959,171.9335402,-3.37341,1154.70383,0.308523,97
+"2,2prime,3,4,4prime,5-Hexachlorobiphenyl",16054.85109,169.0291539,-3.36093,1154.71621,0.307258,105.3
+"2,2prime,3,4,4prime,5prime-Hexachlorobiphenyl",16054.8713,171.7245911,-3.3532,1154.72236,0.3068,103.1
+"2,2prime,3,4,4prime,6prime-Hexachlorobiphenyl",16054.81959,171.1619546,-3.36622,1154.70416,0.317008,100.9
+"2,2prime,3,4,5,5prime-Hexachlorobiphenyl",16054.82313,170.9254463,-3.36296,1154.71762,0.305207,106.2
+"2,2prime,3,4,5,6prime-Hexachlorobiphenyl",16054.58379,171.0352298,-3.44661,1154.65847,0.315558,94.6
+"2,2prime,3,4,5prime,6-Hexachlorobiphenyl",16054.77747,170.1228797,-3.3701,1154.70776,0.307336,96.5
+"2,2prime,3,4prime,5,5prime-Hexachlorobiphenyl",16055.06198,171.1729166,-3.27582,1154.77114,0.304507,106.8
+"2,2prime,3,4prime,5prime,6-Hexachlorobiphenyl",16054.80102,170.3243158,-3.36053,1154.71353,0.307313,97.1
+"2,2prime,3,5,5prime,6-Hexachlorobiphenyl",16054.72894,169.7106783,-3.37572,1154.70605,0.306239,92
+"2,2prime,4,4prime,5,5prime-Hexachlorobiphenyl",16055.09682,171.7762967,-3.26647,1154.77763,0.301829,103.5
+"2,2prime,4,4prime,5,6prime-Hexachlorobiphenyl",16055.04784,170.6814269,-3.27566,1154.76292,0.310128,96.9
+"2,2prime,4,4prime,6,6prime-Hexachlorobiphenyl",16054.92337,171.3002766,-3.30174,1154.72976,0.318433,96.3
+"2,3,3prime,4,4prime,5-Hexachlorobiphenyl",16054.78774,172.987699,-3.39846,1154.70341,0.293498,112.6
+"2,3,3prime,4,4prime,6-Hexachlorobiphenyl",16054.90591,168.3754262,-3.35535,1154.7297,0.30848,110.7
+"2,3,3prime,4prime,5,6-Hexachlorobiphenyl",16054.87259,168.089484,-3.36014,1154.72817,0.308935,106.7
+"2,3,3prime,4prime,5prime,6-Hexachlorobiphenyl",16054.91165,170.9925398,-3.35345,1154.72874,0.3116,111.3
+"2,3,3prime,5,5prime,6-Hexachlorobiphenyl",16055.05573,170.1720846,-3.28907,1154.76841,0.310357,104.2
+"2,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",16055.03884,176.3832176,-3.31701,1154.75425,0.291187,112.2
+"3,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",16054.70244,162.1229821,-3.46078,1154.68908,0.270349,112.2
+"2,2prime,3,3prime,4,4prime,5-Heptachlorobiphenyl",18234.40812,172.9446809,-18.11883,1258.18313,0.305917,116
+"2,2prime,3,3prime,4,5,5prime-Heptachlorobiphenyl",18234.60175,175.822325,-18.04087,1258.23197,0.303164,117.2
+"2,2prime,3,3prime,4,5,6prime-Heptachlorobiphenyl",18234.33817,174.2835635,-18.12807,1258.17205,0.305931,103.3
+"2,2prime,3,3prime,4,5prime,6-Heptachlorobiphenyl",18234.54779,174.7450415,-18.04948,1258.22089,0.30485,114.3
+"2,2prime,3,3prime,4,5prime,6prime-Heptachlorobiphenyl",18234.31429,172.6279693,-18.13321,1258.16957,0.309094,102.9
+"2,2prime,3,3prime,4,6,6prime-Heptachlorobiphenyl",18234.20749,174.1724197,-18.14828,1258.14662,0.306772,100.8
+"2,2prime,3,3prime,5,5prime,6-Heptachlorobiphenyl",18234.5134,174.5406211,-18.05506,1258.21901,0.303623,105.5
+"2,2prime,3,3prime,5,6,6prime-Heptachlorobiphenyl",18234.15973,173.8037876,-18.1534,1258.14497,0.304357,96.3
+"2,2prime,3,4,4prime,5,5prime-Heptachlorobiphenyl",18234.64406,173.2789804,-18.03027,1258.2396,0.300834,111.9
+"2,2prime,3,4,4prime,5,6-Heptachlorobiphenyl",18234.28546,170.5541327,-18.14152,1258.16462,0.310049,102
+"2,2prime,3,4,4prime,5,6prime-Heptachlorobiphenyl",18234.58979,172.8373218,-18.04289,1258.22168,0.30899,102.8
+"2,2prime,3,4,4prime,5prime,6-Heptachlorobiphenyl",18234.58923,172.4543043,-18.03715,1258.23019,0.303741,113.1
+"2,2prime,3,4,5,5prime,6-Heptachlorobiphenyl",18234.27539,172.0308414,-18.14321,1258.16635,0.305181,99.6
+"2,2prime,3,4prime,5,6,6prime-Heptachlorobiphenyl",18234.42097,172.7101508,-18.06808,1258.19507,0.312289,97.9
+"2,3,3prime,4,4prime,5,5prime-Heptachlorobiphenyl",18234.59722,177.7146302,-18.0722,1258.22136,0.291394,122.1
+"2,3,3prime,4,4prime,5,6-Heptachlorobiphenyl",18234.41131,170.1095517,-18.12852,1258.18896,0.306361,115.7
+"2,3,3prime,4,4prime,5prime,6-Heptachlorobiphenyl",18234.68176,172.6792419,-18.03009,1258.2459,0.314961,120.5
+"2,3,3prime,4,5,5prime,6-Heptachlorobiphenyl",18234.58398,172.1093579,-18.0564,1258.22944,0.307779,113.5
+"2,3,3prime,4prime,5,5prime,6-Heptachlorobiphenyl",18234.67484,172.4567714,-18.03453,1258.24471,0.309846,113.2
+"2,2prime,3,3prime,4,4prime,5,5prime-Octachlorobiphenyl",20414.1755,177.9300787,-32.79535,1361.70072,0.303443,119.6
+"2,2prime,3,3prime,4,4prime,5,6-Octachlorobiphenyl",20413.84621,174.6183968,-32.90183,1361.62951,0.306669,117.3
+"2,2prime,3,3prime,4,4prime,5,6prime-Octachlorobiphenyl",20414.10984,176.7772297,-32.80534,1361.6888,0.302633,111.4
+"2,2prime,3,4,4prime,5,5prime,6-Octachlorobiphenyl",20414.07494,174.2654908,-32.81116,1361.68864,0.300469,110.7
+"2,2prime,3,4,4prime,5,6,6prime-Octachlorobiphenyl",20413.94504,174.6627458,-32.83826,1361.65433,0.307275,104.4
+"2,3,3prime,4,4prime,5,5prime,6-Octachlorobiphenyl",20414.2026,174.3967913,-32.80214,1361.70567,0.306906,125.5
+"2,2prime,3,3prime,4,4prime,5,5prime,6-nonachlorobiphenyl",22593.60651,178.7973971,-47.578,1465.14746,0.299508,119
+"2,2prime,3,3prime,4,4prime,5,6,6prime-nonachlorobiphenyl",22593.46606,178.5874206,-47.59849,1465.12114,0.300391,115.4
diff --git a/databases/Regression/LD50_database_cinthia_completed_DFT.csv b/databases/Regression/LD50_database_cinthia_completed_DFT.csv
new file mode 100644
index 0000000..26c2772
--- /dev/null
+++ b/databases/Regression/LD50_database_cinthia_completed_DFT.csv
@@ -0,0 +1,38 @@
+code_name,LOGID50,E_HOMO(N-1),p2p(R)_BCP2,p2p(R)_BCP5,Q_Hirshfeld_H4,Qyy_C1,sum_q-meta
+1,0.696558984,0.2339,0.2779,0.5018,0.2865,0.5909,0.1545
+2,0.326139878,0.4825,0.4472,0.4067,0.4444,0.8433,0.1545
+3,0.612342917,0.4686,0.3596,0.2093,0.5322,0.7446,0.1545
+4,0.410553326,0.5907,0.3466,0.5315,0.5263,0.5658,0.1545
+5,0.838673597,0.9861,0.3207,0.2235,0.2982,0.8673,0.1545
+6,0.262319889,0.2605,0.3237,0.2426,0.614,0.7131,0.1545
+7,0.481084282,0.1785,0.3396,0.5898,0.4035,0.5904,0.1545
+8,0.44437134,0.4293,0.5289,0.1819,0.5673,0.7351,0.1637
+9,0.428515034,0.5032,0.6763,0.2509,0.4854,0.9249,0.1545
+10,0.789723008,1,0.3367,0.371,0.538,0.7306,0.7679
+11,0.615764195,0.9173,0.4333,0.4958,0.2456,0.6034,0.1584
+12,1,0.604,0.4721,0.5826,0.2398,0.6009,0.7978
+13,0.719060465,0.7468,0.2839,0.4863,0.2105,0.6264,0.1545
+14,0.69734851,0.2679,0.3486,0.4851,0.1637,0.654,0.1545
+15,0.570234884,0.7312,0.7918,0.2497,0.0819,0.9389,0.1545
+16,0.733535101,0.6922,0.8088,0.3888,0.4971,0.7021,1
+17,0.773340351,0.6269,0.2629,0.5137,0,0.7206,0.1545
+18,0.068096585,0.0345,0.011,0.3853,0.6023,0.7561,0.1545
+19,0.870517797,0.6888,0.2789,0,0.655,0.696,0.971
+20,0.38120929,0.6698,0.3586,0.5815,0.4152,0.5909,0.1545
+21,0.169221659,0.2701,0.0378,0.4566,0.5614,0.7646,0
+22,0.437068228,0.8335,1,0.1748,0.4444,0.8753,0.3211
+23,0.452924535,0.344,0.0269,0.3757,0.345,0.7907,0.1545
+24,0.497006382,0.0974,0,0.39,0.4094,0.7997,0.1545
+25,0.467859728,0.2404,0.005,0.3686,0.3977,0.7937,0.1545
+26,0.422462004,0.1104,0.0329,0.4304,0.3977,0.7952,0.1545
+27,0.442068557,0.6536,0.6683,1,0.5029,0.5719,0.7572
+28,0.596091848,0.8691,0.9382,0.2913,0.0351,0.9935,0.1545
+29,0.021317192,0.5643,0.5767,0.1344,0.7661,0.69,0.2438
+30,0.204750313,0.8416,0.6155,0.0392,1,0.6435,0.5651
+31,0.496019475,0.1724,0.0528,0.3543,0.3509,0.8097,0.1545
+32,0.48555826,0.4666,0.0329,0.3888,0.3509,0.8072,0.1545
+33,0.470623067,0.161,0.0369,0.3853,0.3509,0.8107,0.1545
+34,0.439765774,0.11,0.0209,0.39,0.3918,0.7962,0.1545
+35,0.357523521,0.6883,0.2341,0.1843,0.3626,0.8042,0.1545
+36,0.46720179,0.7099,0.6833,0.2176,0.731,0.7591,0.9068
+37,0.36857688,0.4886,0.7181,0.264,0.5556,0.8398,0.9193
diff --git a/databases/Regression/heck-data-conformers_predict_ddG.csv b/databases/Regression/heck-data-conformers_predict_ddG.csv
new file mode 100644
index 0000000..26da26a
--- /dev/null
+++ b/databases/Regression/heck-data-conformers_predict_ddG.csv
@@ -0,0 +1,51 @@
+name,rr_ddg,P2_NMR_cmax,P2_Pd_bond_occ_boltz,NoPd_P_R2_bond_eng_Max_boltz
+pp000008e-PdCl2,1.89,119.5496,1.855058774,-0.471816289
+pp000009-PdCl2,1.81,124.9492,1.855488894,-0.471236586
+pp000015-PdCl2,0.78,106.5721,1.865416964,-0.506607929
+pp000027-PdCl2,0.79,128.6403,1.856708575,-0.485490914
+pp000033-PdCl2,0.7,135.926,1.856033301,-0.477790236
+pp000036-PdCl2,1.82,118.3607,1.855574554,-0.475830007
+pp000052-PdCl2,0.1,144.0995,1.847803433,-0.467383064
+pp000061-PdCl2,1.51,136.6811,1.854237607,-0.466459839
+pp000062-PdCl2,2.21,131.3428,1.855087144,-0.468212281
+pp000068-PdCl2,-0.28,163.7079,1.865903066,-0.471181144
+pp000076e-PdCl2,1.66,124.0337,1.856027292,-0.470076035
+pp000098-PdCl2,1.3,128.3533,1.854267677,-0.462852134
+pp000103-PdCl2,0.1,144.5939,1.854177035,-0.46986205
+pp000105-PdCl2,0.8,90.1441,1.847976938,-0.483745866
+pp000118-PdCl2,1.14,115.6122,1.853070601,-0.481229114
+pp000130-PdCl2,2.08,122.4291,1.854489888,-0.470482772
+pp000132-PdCl2,2.78,124.9358,1.854479713,-0.470478167
+pp000149-PdCl2,0.27,142.0841,1.847694304,-0.457761156
+pp000248-PdCl2,2.75,124.5186,1.853849856,-0.468748421
+pp000429-PdCl2,-0.25,128.7173,1.848055984,-0.475322516
+pp000436-PdCl2,0.76,130.2675,1.846283252,-0.474217852
+pp000437-PdCl2,1.85,129.021,1.854875299,-0.457539249
+pp000443-PdCl2,2.12,122.0146,1.855716696,-0.47086337
+pp000444-PdCl2,2.36,121.5834,1.845829176,-0.448926013
+pp000446-PdCl2,2.67,135.3521,1.850403384,-0.450617463
+pp000447-PdCl2,2.06,142.1663,1.853110671,-0.447782667
+pp000449-PdCl2,2.68,139.0821,1.849834006,-0.449086478
+pp000458-PdCl2,1.31,133.6596,1.854429469,-0.473581462
+pp000462-PdCl2,2.38,107.181,1.843874115,-0.463041313
+pp000473-PdCl2,1.7,125.2911,1.856428288,-0.47671922
+pp000477-PdCl2,1.91,126.4719,1.855156565,-0.474376994
+pp000478-PdCl2,0.88,90.6469,1.85801,-0.51523
+pp000479e-PdCl2,1.23,122.4695,1.854224287,-0.478178572
+pp000485-PdCl2,1.57,131.9912,1.854267488,-0.474836906
+pp000515-PdCl2,2.16,137.5075,1.853207597,-0.443548082
+pp000532-PdCl2,0.57,116.5267,1.845909872,-0.482764936
+pp000533-PdCl2,1.44,115.2347,1.847748806,-0.476259668
+pp000534-PdCl2,1.27,144.4371,1.849771246,-0.455467427
+pp000544-PdCl2,1.11,132.1183,1.855817553,-0.470072249
+pp000565-PdCl2,1.25,99.4857,1.862016914,-0.496614721
+pp000567-PdCl2,1.13,134.3799,1.854950208,-0.474813286
+pp000569-PdCl2,1.28,91.8172,1.85647872,-0.512577763
+pp000570e-PdCl2,-0.18,140.7159,1.84908359,-0.466869423
+pp000571e-PdCl2,-0.02,141.9788,1.847829674,-0.461280189
+pp000572e-PdCl2,0.19,143.1365,1.847825752,-0.463930094
+pp000573-PdCl2,0.98,122.3893,1.848980723,-0.464487844
+pp000574-PdCl2,1.93,121.1554,1.85439167,-0.470466443
+pp000575e-PdCl2,1.93,120.2505,1.855216675,-0.471258335
+pp000576e-PdCl2,0.24,143.281,1.850875803,-0.465270975
+pp000597-PdCl2,2.31,133.2362,1.851427198,-0.4402971
diff --git a/databases/Regression/logKOW_DFT.csv b/databases/Regression/logKOW_DFT.csv
new file mode 100644
index 0000000..760e18e
--- /dev/null
+++ b/databases/Regression/logKOW_DFT.csv
@@ -0,0 +1,134 @@
+Name,Ig,g1,g2, EA,Hardness,logKOW
+3-Chlorobiphenyl,5.13574889,17.82470569,-76.91025879,-0.00572,0.308859,4.66
+4-Chlorobiphenyl,2.91356669,20.03927281,-59.33957148,0.002822,0.289335,4.63
+"2,2prime-Dichlorobiphenyl",4.0178056,19.18045882,-70.38324964,-0.019824,0.335502,4.72
+"2,3-Dichlorobiphenyl",4.53552049,20.08300447,-73.70587773,-0.007351,0.318685,4.99
+"2,3prime-Dichlorobiphenyl",4.5840512,18.90054298,-74.10880025,-0.00537,0.315586,4.84
+"2,4-Dichlorobiphenyl",4.65446046,19.8134884,-74.5120589,-0.005353,0.311422,5.15
+"2,4prime-Dichlorobiphenyl",4.67962314,19.73878835,-74.62298025,-0.005297,0.310096,5.09
+"3,3prime-Dichlorobiphenyl",3.20883346,21.16007003,-64.36637364,0.003869,0.304095,5.27
+"3,4-Dichlorobiphenyl",5.12489581,18.88874271,-77.54434398,0.001532,0.300158,5.23
+"3,4prime-Dichlorobiphenyl",5.15628383,18.85981367,-77.78839125,0.003393,0.299372,5.15
+"4,4prime-Dichlorobiphenyl",2.97018129,19.63885185,-60.51939164,0.002783,0.294904,5.23
+"2,2prime,3-Trichlorobiphenyl",4.36795152,20.94650308,-72.92212425,-0.009841,0.326144,5.12
+"2,2prime,4-Trichlorobiphenyl",4.13831754,20.39355704,-71.83426614,-0.006663,0.322233,5.39
+"2,2prime,5-Trichlorobiphenyl",4.40010637,20.86142325,-73.20708728,-0.006888,0.319932,5.33
+"2,2prime,6-Trichlorobiphenyl",4.36431741,21.08764683,-72.88163922,-0.011767,0.328725,5.04
+"2,3,3prime-Trichlorobiphenyl",4.40636108,20.10192692,-73.75798017,0.001104,0.31486,5.6
+"2,3,4prime-Trichlorobiphenyl",4.56946133,21.05407227,-74.73160949,0.001372,0.308782,5.29
+"2,3,4-Trichlorobiphenyl",4.51034775,21.21792136,-74.28183002,-0.000303,0.310051,5.68
+"2,3,6-Trichlorobiphenyl",4.31693398,22.39873738,-72.65867227,-0.009291,0.325741,5.44
+"2,3prime,4prime-Trichlorobiphenyl",4.66089565,19.75828102,-75.4540768,0.001829,0.306806,5.71
+"2,3prime,4-Trichlorobiphenyl",4.65979813,19.84783696,-75.36941633,0.003324,0.307532,5.54
+"2,3prime,5prime-Trichlorobiphenyl",4.58384595,19.84633357,-75.03280391,0.003817,0.312026,5.71
+"2,3prime,5-Trichlorobiphenyl",4.58396467,20.27075128,-74.71772822,0.004237,0.307074,5.65
+"2,4,4prime-Trichlorobiphenyl",4.69137095,20.77632299,-75.47095602,0.00339,0.302183,5.71
+"2,4prime,5-Trichlorobiphenyl",4.61497926,21.07779979,-75.01444197,0.004325,0.302775,5.68
+"2,4prime,6-Trichlorobiphenyl",4.36453819,22.33882838,-72.93317957,-0.00843,0.324646,5.24
+"2,2prime,3,3prime-Tetrachlorobiphenyl",3.74885772,20.61237059,-69.9793224,-0.005878,0.323373,5.67
+"2,2prime,3,4prime-Tetrachlorobiphenyl",4.35064275,22.04885525,-73.65187444,-0.000933,0.319205,5.72
+"2,2prime,3,4-Tetrachlorobiphenyl",4.36301245,22.01539609,-73.6336017,-0.002414,0.32085,5.79
+"2,2prime,3,5prime-Tetrachlorobiphenyl",4.2418563,21.24086862,-72.44497428,-0.001135,0.316382,5.73
+"2,2prime,3,6prime-Tetrachlorobiphenyl",4.20806049,21.23300906,-72.25859037,-0.006129,0.32261,4.84
+"2,2prime,3,6-Tetrachlorobiphenyl",4.34027599,22.10096735,-73.53747524,-0.005206,0.319817,4.84
+"2,2prime,4,4prime-Tetrachlorobiphenyl",4.04346311,21.29538199,-72.20078431,0.001924,0.31565,5.94
+"2,2prime,4,5prime-Tetrachlorobiphenyl",4.38082317,21.86746962,-73.97575129,0.001706,0.31349,5.87
+"2,2prime,4,5-Tetrachlorobiphenyl",4.37902501,21.87574426,-73.84215414,0.001058,0.313979,5.69
+"2,2prime,4,6prime-Tetrachlorobiphenyl",4.4086869,22.11858122,-74.10928328,-0.00332,0.322027,5.51
+"2,2prime,4,6-Tetrachlorobiphenyl",4.37027979,22.08740111,-73.64797221,-0.002051,0.323273,5.75
+"2,2prime,5,5prime-Tetrachlorobiphenyl",3.84617112,21.31894383,-70.9940322,-0.001252,0.315542,5.79
+"2,2prime,5,6prime-Tetrachlorobiphenyl",4.15370447,21.78258281,-72.19325364,-0.003508,0.317777,5.55
+"2,2prime,6,6prime-Tetrachlorobiphenyl",3.80384906,20.45048083,-70.76772085,-0.010682,0.328837,5.24
+"2,3,3prime,4-Tetrachlorobiphenyl",4.46604883,21.17072174,-74.85370568,0.007658,0.306861,6.1
+"2,3,4,4prime-Tetrachlorobiphenyl",4.54767661,22.16573297,-75.31055838,-0.001323,0.3103,6.24
+"2,3,4prime,5-Tetrachlorobiphenyl",4.4855991,22.41165416,-75.04550027,0.010664,0.301501,6.1
+"2,3,4prime,6-Tetrachlorobiphenyl",4.32734245,23.41626622,-73.61829784,-0.001791,0.317453,5.76
+"2,3,5,6-Tetrachlorobiphenyl",4.22911502,23.57987827,-73.00024884,-0.001678,0.319013,5.96
+"2,3prime,4,4prime-Tetrachlorobiphenyl",4.70249866,20.74529206,-76.47763717,0.010049,0.29923,5.98
+"2,3prime,4,5-Tetrachlorobiphenyl",4.6048072,21.17799232,-75.72448984,0.010915,0.301156,6.32
+"2,3prime,4,6-Tetrachlorobiphenyl",4.30170251,22.41838777,-73.24336058,0.000913,0.320791,6.03
+"2,3prime,4prime,5prime-Tetrachlorobiphenyl",4.61089176,20.78396819,-75.98832661,0.008879,0.303486,5.98
+"2,3prime,4prime,6-Tetrachlorobiphenyl",4.3634942,22.30392731,-73.66211006,-0.009867,0.327105,5.76
+"2,4,4prime,5-Tetrachlorobiphenyl",4.61144447,22.05347767,-75.80522688,0.010879,0.296694,6.1
+"2,4,4prime,6-Tetrachlorobiphenyl",4.3665329,23.33804267,-73.7316875,-0.006418,0.32775,6.03
+"2,2prime,3,3prime,6-Pentachlorobiphenyl",4.1863772,22.24096911,-73.09918057,0.000114,0.315717,5.6
+"2,2prime,3,4,4prime-Pentachlorobiphenyl",4.40059839,23.01820571,-74.66038258,0.005817,0.314604,6.18
+"2,2prime,3,4,5-Pentachlorobiphenyl",4.30228294,23.07890773,-74.14628918,0.005106,0.312777,6.38
+"2,2prime,3,4,5prime-Pentachlorobiphenyl",4.40262218,21.79648336,-74.63270806,0.005705,0.311786,6.23
+"2,2prime,3,4,6-Pentachlorobiphenyl",4.31767014,23.15353137,-74.20359793,0.003114,0.315143,6.5
+"2,2prime,3,4,6prime-Pentachlorobiphenyl",4.42151715,21.99405263,-74.56845909,-0.002507,0.322795,5.6
+"2,2prime,3,4prime,5-Pentachlorobiphenyl",4.35740265,23.11142997,-74.58998871,0.007244,0.311239,6.32
+"2,2prime,3,4prime,5prime-Pentachlorobiphenyl",4.33063547,22.0830543,-73.89932732,0.006335,0.311342,6.3
+"2,2prime,3,4prime,6-Pentachlorobiphenyl",4.3638865,23.16947108,-74.59224525,0.002647,0.314736,5.87
+"2,2prime,3,4prime,6prime-Pentachlorobiphenyl",4.31443098,22.1154576,-73.92220498,0.002968,0.319016,6.04
+"2,2prime,3,5,5prime-Pentachlorobiphenyl",4.21571479,22.22687538,-73.75551628,0.007027,0.309126,6.32
+"2,2prime,3,5,6-Pentachlorobiphenyl",4.25708071,23.28107655,-74.00765592,0.00207,0.313579,6.06
+"2,2prime,3,5prime,6-Pentachlorobiphenyl",3.99218152,22.49336913,-72.40316032,0.002536,0.311519,5.92
+"2,2prime,4,4prime,5-Pentachlorobiphenyl",4.37830423,22.83255951,-74.72561483,0.008877,0.308118,6.41
+"2,2prime,4,4prime,6-Pentachlorobiphenyl",4.40957176,23.09109752,-74.84040862,0.00547,0.317971,6.23
+"2,2prime,4,5prime,6-Pentachlorobiphenyl",4.35530619,22.34952065,-74.28000601,0.00527,0.314193,6.11
+"2,3,3prime,4,4prime-Pentachlorobiphenyl",4.53063997,21.93392773,-76.2296988,0.014155,0.298493,6.79
+"2,3,3prime,4,5-Pentachlorobiphenyl",4.4187192,22.53195175,-75.28078409,0.014581,0.301195,6.92
+"2,3,3prime,4prime,6-Pentachlorobiphenyl",4.32782159,23.3644818,-74.27304765,0.00393,0.312923,6.2
+"2,3,3prime,5,6-Pentachlorobiphenyl",4.1821962,23.64672111,-73.36424547,0.004676,0.312054,6.41
+"2,3,3prime,5prime,6-Pentachlorobiphenyl",4.41773123,22.194255,-74.8914744,0.004264,0.314209,6.45
+"2,3,4,4prime,5-Pentachlorobiphenyl",4.46547424,23.39376858,-75.67691076,0.014721,0.296464,6.71
+"2,3,4,4prime,6-Pentachlorobiphenyl",4.31161802,24.41845266,-74.24100117,0.006495,0.312491,6.44
+"2,3,4prime,5,6-Pentachlorobiphenyl",4.25977703,24.53932535,-74.01125533,0.00373,0.313051,6.39
+"2,3prime,4,4prime,5-Pentachlorobiphenyl",4.65972057,21.95510347,-76.99238932,0.017295,0.293544,6.57
+"2,3prime,4,4prime,5prime-Pentachlorobiphenyl",4.63300364,21.76295591,-76.91236785,0.016487,0.29644,6.64
+"2,3prime,4,4prime,6-Pentachlorobiphenyl",4.38843425,23.25312717,-74.56765519,0.006905,0.315606,6.4
+"2,3prime,4,5,5prime-Pentachlorobiphenyl",4.5813864,21.33244608,-76.7057889,0.018838,0.298342,6.3
+"2,3prime,4,5prime,6-Pentachlorobiphenyl",4.4563359,22.12517734,-74.82269688,0.007291,0.316985,6.42
+"2,2prime,3,3prime,4,5-Hexachlorobiphenyl",4.26075913,23.14359895,-74.33631122,0.010173,0.309878,6.76
+"2,2prime,3,3prime,4,5prime-Hexachlorobiphenyl",4.37050575,23.04060654,-75.20169973,0.0111,0.309296,7.3
+"2,2prime,3,3prime,4,6-Hexachlorobiphenyl",4.26233521,23.17623821,-74.416204,0.007908,0.311362,6.78
+"2,2prime,3,3prime,4,6prime-Hexachlorobiphenyl",4.37875509,23.06713107,-75.19336859,0.006105,0.313208,6.2
+"2,2prime,3,3prime,5,6-Hexachlorobiphenyl",4.18604268,23.34236856,-74.04007508,0.007098,0.309787,6.2
+"2,2prime,3,3prime,5,6prime-Hexachlorobiphenyl",4.22334877,22.30313898,-74.19868023,0.008034,0.308523,6.32
+"2,2prime,3,4,4prime,5-Hexachlorobiphenyl",4.33865852,24.06867202,-75.20273894,0.012602,0.307258,6.82
+"2,2prime,3,4,4prime,5prime-Hexachlorobiphenyl",4.38247422,22.76097351,-75.38667675,0.012589,0.3068,6.73
+"2,2prime,3,4,4prime,6prime-Hexachlorobiphenyl",4.43110151,22.97708323,-75.50087503,0.008824,0.317008,6.58
+"2,2prime,3,4,5,5prime-Hexachlorobiphenyl",4.21334622,23.05210579,-74.49783463,0.012442,0.305207,6.75
+"2,2prime,3,4,5,6prime-Hexachlorobiphenyl",4.35326401,23.0802357,-75.19818843,0.003413,0.315558,6.56
+"2,2prime,3,4,5prime,6-Hexachlorobiphenyl",4.25488727,23.34455745,-74.55624927,0.010021,0.307336,6.45
+"2,2prime,3,4prime,5,5prime-Hexachlorobiphenyl",4.2614519,22.94010078,-74.9702449,0.013706,0.304507,6.85
+"2,2prime,3,4prime,5prime,6-Hexachlorobiphenyl",4.1914723,23.19838404,-74.28904803,0.009226,0.307313,6.41
+"2,2prime,3,5,5prime,6-Hexachlorobiphenyl",4.24366582,23.58175254,-74.58471536,0.009008,0.306239,6.42
+"2,2prime,4,4prime,5,5prime-Hexachlorobiphenyl",3.97071074,22.6227669,-73.52539225,0.01516,0.301829,6.8
+"2,2prime,4,4prime,5,6prime-Hexachlorobiphenyl",4.4196836,23.12195704,-75.5710026,0.011673,0.310128,6.65
+"2,2prime,4,4prime,6,6prime-Hexachlorobiphenyl",3.82296314,22.35106405,-72.56913624,0.009008,0.318433,6.54
+"2,3,3prime,4,4prime,5-Hexachlorobiphenyl",4.48392167,23.30062046,-76.67438629,0.020854,0.293498,7.44
+"2,3,3prime,4,4prime,6-Hexachlorobiphenyl",4.33362378,24.32875457,-75.18918653,0.011626,0.30848,6.78
+"2,3,3prime,4prime,5,6-Hexachlorobiphenyl",4.27726263,24.46511899,-74.84120791,0.009003,0.308935,6.78
+"2,3,3prime,4prime,5prime,6-Hexachlorobiphenyl",4.43429489,23.07827634,-75.68203468,0.009362,0.3116,6.63
+"2,3,3prime,5,5prime,6-Hexachlorobiphenyl",4.34759617,23.3210197,-75.08867977,0.009184,0.310357,7
+"2,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",4.60112386,22.25895475,-77.60421993,0.023173,0.291187,7.29
+"3,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",2.77725411,22.1651728,-62.82097544,0.038622,0.270349,7.55
+"2,2prime,3,3prime,4,4prime,5-Heptachlorobiphenyl",4.35856004,23.99743863,-75.88928322,0.016061,0.305917,7.08
+"2,2prime,3,3prime,4,5,5prime-Heptachlorobiphenyl",3.86178922,22.24100906,-73.48022463,0.0173,0.303164,7.21
+"2,2prime,3,3prime,4,5,6prime-Heptachlorobiphenyl",4.19131119,23.08079769,-74.93234979,0.0126,0.305931,6.85
+"2,2prime,3,3prime,4,5prime,6-Heptachlorobiphenyl",4.28593254,22.92410301,-75.58613296,0.014891,0.30485,6.92
+"2,2prime,3,3prime,4,5prime,6prime-Heptachlorobiphenyl",4.31595103,24.18198088,-75.85847962,0.011072,0.309094,6.73
+"2,2prime,3,3prime,4,6,6prime-Heptachlorobiphenyl",3.79758742,22.81473964,-72.79554687,0.011357,0.306772,6.55
+"2,2prime,3,3prime,5,5prime,6-Heptachlorobiphenyl",4.38339039,23.11210177,-76.12432535,0.014064,0.303623,6.85
+"2,2prime,3,3prime,5,6,6prime-Heptachlorobiphenyl",4.21715893,23.43323485,-75.05655154,0.011518,0.304357,6.41
+"2,2prime,3,4,4prime,5,5prime-Heptachlorobiphenyl",4.24171481,23.82608646,-75.60995158,0.018681,0.300834,7.21
+"2,2prime,3,4,4prime,5,6-Heptachlorobiphenyl",4.27822703,25.2380141,-75.69744535,0.010641,0.310049,7.13
+"2,2prime,3,4,4prime,5,6prime-Heptachlorobiphenyl",4.3718187,23.98824557,-76.16918793,0.014914,0.30899,6.92
+"2,2prime,3,4,4prime,5prime,6-Heptachlorobiphenyl",4.32922931,24.15224093,-75.90445379,0.015963,0.303741,7.04
+"2,2prime,3,4,5,5prime,6-Heptachlorobiphenyl",4.26303782,24.4148267,-75.42382312,0.012335,0.305181,6.99
+"2,2prime,3,4prime,5,6,6prime-Heptachlorobiphenyl",4.332286,24.14454154,-76.05521288,0.008844,0.312289,6.78
+"2,3,3prime,4,4prime,5,5prime-Heptachlorobiphenyl",4.44758815,23.13626631,-77.45365078,0.026356,0.291394,7.72
+"2,3,3prime,4,4prime,5,6-Heptachlorobiphenyl",4.26406914,25.40065487,-75.51853105,0.01377,0.306361,7.08
+"2,3,3prime,4,4prime,5prime,6-Heptachlorobiphenyl",4.41920529,24.07590068,-76.33155083,0.009186,0.314961,7.21
+"2,3,3prime,4,5,5prime,6-Heptachlorobiphenyl",4.32482356,24.28622261,-75.6723559,0.014061,0.307779,7.21
+"2,3,3prime,4prime,5,5prime,6-Heptachlorobiphenyl",4.36874183,24.19032366,-76.15590445,0.012004,0.309846,7.21
+"2,2prime,3,3prime,4,4prime,5,5prime-Octachlorobiphenyl",3.84677526,23.13675478,-74.18696805,0.018399,0.303443,7.62
+"2,2prime,3,3prime,4,4prime,5,6-Octachlorobiphenyl",4.29879622,25.12680863,-76.41092652,0.01587,0.306669,7.35
+"2,2prime,3,3prime,4,4prime,5,6prime-Octachlorobiphenyl",4.24340816,23.81497904,-76.04260223,0.019026,0.302633,7.43
+"2,2prime,3,4,4prime,5,5prime,6-Octachlorobiphenyl",4.30704688,25.23495181,-76.71146395,0.019312,0.300469,7.49
+"2,2prime,3,4,4prime,5,6,6prime-Octachlorobiphenyl",4.30976408,25.10554813,-76.64030251,0.016596,0.307275,7.48
+"2,3,3prime,4,4prime,5,5prime,6-Octachlorobiphenyl",4.34562028,25.15446053,-76.73600648,0.017171,0.306906,7.62
+"2,2prime,3,3prime,4,4prime,5,5prime,6-nonachlorobiphenyl",4.38182426,24.94295312,-77.67082678,0.022227,0.299508,7.94
+"2,2prime,3,3prime,4,4prime,5,6,6prime-nonachlorobiphenyl",4.32864143,25.06257407,-77.32802269,0.02095,0.300391,7.88
diff --git a/json-output-for-agent/README.md b/json-output-for-agent/README.md
index 2f11ec4..bcc6ccc 100644
--- a/json-output-for-agent/README.md
+++ b/json-output-for-agent/README.md
@@ -32,3 +32,44 @@ Current wrapper policy:
 - A timestamped archive wrapper duplicates generated outputs into:
   - `json-output-for-agent/runs/<timestamp>_<input_csv_stem>/`
 - The archive is copy-only and does not replace ROBERT output paths.
+
+## Validation Source-Data Policy (Temporary)
+
+For JSON-output validation runs, `databases/` is currently treated as a protected source-data folder.
+
+Rules:
+- Do not edit CSV files in `databases/`.
+- Do not move or rename files in `databases/`.
+- Do not overwrite source CSV files.
+- Do not write generated ROBERT outputs into `databases/`.
+
+Generated outputs must remain in normal root output folders and optional copy-only archives.
+
+## 2026-06-08 Validation Snapshot
+
+Validated with timestamped wrapper:
+- Regression input: `databases/Regression/AQME-ROBERT_A_predict_solubility.csv`
+- Classification input: `databases/Clasification/F_predict_outcome.csv`
+
+Pass/fail summary:
+- PASS: Standard root outputs are still produced for CURATE/GENERATE/VERIFY/PREDICT.
+- PASS: JSON artifacts are produced (`CURATE/dataset_profile.json`, `CURATE/curate_audit.json`, `CURATE/json_output_audit.json`, archive manifests, `run_summary.json`).
+- PASS: JSON files open and required top-level fields are present.
+- PASS: `dataset_profile.json` includes `schema_version` and works for both regression and classification targets.
+- PASS: No JSON-layer status text detected in standard `.dat` files.
+- PASS: Copy-only archive behavior confirmed via `wrapper_run.json` copy-mode statement.
+- PASS: Missing module folders are represented in manifests with `module_dir_exists=false` and `file_count=0`.
+- PARTIAL: REPORT PDF was not generated because required WeasyPrint system libraries are missing in this environment.
+
+## Git Ignore Guidance
+
+Guidance for validation workflow:
+- Do not ignore `databases/`.
+- Ignore generated ROBERT run outputs in root folders and timestamped archives.
+
+## Open TODO
+
+Decide whether `databases/` should:
+- remain in the repository,
+- move to `tests/fixtures/`, or
+- be removed after formal JSON unit tests are created.
diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
index e90d2c5..3fdccd5 100644
--- a/json-output-for-agent/TASKS.md
+++ b/json-output-for-agent/TASKS.md
@@ -14,6 +14,11 @@ Implement and validate the first additive JSON artifact in CURATE.
 
 Also maintain a copy-only timestamped run archive outside ROBERT core behavior.
 
+Planning update (approved direction):
+- `dataset_profile.json` captures raw incoming dataset facts before ROBERT modifies the data.
+- Each ROBERT module should eventually emit its own module audit JSON artifact.
+- Start by designing CURATE audit JSON pattern, then extend to GENERATE/VERIFY/PREDICT/REPORT.
+
 ---
 
 ## Phase 1 — Inspect Existing ROBERT Outputs
@@ -153,22 +158,47 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 
 ---
 
+## Phase 5.5 — Module Audit Pattern Design (No Hook Implementation Yet)
+
+### To Do
+
+- [x] Confirm long-term pattern for module-native audits.
+- [x] Draft proposal for `CURATE/curate_audit.json` (schema + insertion strategy + risks + test plan).
+- [x] User approval of minimal implementation plan for CURATE audit hook.
+- [x] Implement CURATE audit hook only after approval.
+
+### Done
+
+- [x] Design-only proposal prepared (2026-06-08).
+- [x] `CURATE/curate_audit.json` hook implemented with fail-soft behavior and JSON-only audit status (2026-06-08).
+
+---
+
 ## Phase 6 — Validate
 
 ### To Do
 
-- [ ] Run a simple regression example.
-- [ ] Run a simple classification example.
-- [ ] Confirm normal ROBERT outputs still appear.
-- [ ] Confirm JSON files are valid.
-- [ ] Confirm JSON files contain expected fields.
-- [ ] Confirm no scientific outputs changed.
-- [ ] Test behavior when expected files are missing.
+- [x] Run a simple regression example.
+- [x] Run a simple classification example.
+- [x] Confirm normal ROBERT outputs still appear.
+- [x] Confirm JSON files are valid.
+- [x] Confirm JSON files contain expected fields.
+- [x] Confirm no JSON-layer status text in standard `.dat` files.
+- [x] Confirm timestamped archive copy behavior is copy-only.
+- [x] Test behavior when expected files are missing.
 - [x] Test behavior when JSON writing fails or is unavailable.
 
 ### Done
 
 - [x] Manual fault-injection validation completed for JSON write failure in CURATE.
+- [x] Regression wrapper validation completed with `databases/Regression/AQME-ROBERT_A_predict_solubility.csv` (2026-06-08).
+- [x] Classification wrapper validation completed with `databases/Clasification/F_predict_outcome.csv` (2026-06-08).
+- [x] Required JSON top-level fields validated for `dataset_profile.json`, `json_output_audit.json`, and archive `run_summary.json`.
+- [x] Missing-module manifest behavior confirmed (`module_dir_exists=false`, `file_count=0`).
+- [ ] REPORT PDF generation currently blocked by missing WeasyPrint system libraries in the validation environment.
+- [x] CURATE-only regression validation confirmed `curate_audit.json` creation and required top-level fields.
+- [x] CURATE-only classification validation confirmed `curate_audit.json` creation and required top-level fields.
+- [x] Confirmed no JSON-layer status text in `CURATE/CURATE_data.dat` after `curate_audit.json` implementation.
 
 ---
 
@@ -176,16 +206,21 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 
 ### To Do
 
-- [ ] Document what JSON files are created.
-- [ ] Document where JSON files are saved.
-- [ ] Document what each top-level field means.
-- [ ] Document whether the JSON schema is experimental.
-- [ ] Add a short plain-English explanation for chemists.
-- [ ] Update `task_tracker_plain_english.md`.
+- [x] Document what JSON files are created.
+- [x] Document where JSON files are saved.
+- [x] Document what each top-level field means.
+- [x] Document whether the JSON schema is experimental.
+- [x] Add a short plain-English explanation for chemists.
+- [x] Update `task_tracker_plain_english.md`.
+
+### Notes
+
+- `databases/` is currently treated as temporary protected source-data for JSON-output validation.
+- Follow-up TODO remains open: decide whether `databases/` should stay, move to `tests/fixtures/`, or be removed after formal JSON unit tests are added.
 
 ### Done
 
-- [ ] Not started.
+- [x] Validation and schema documentation updated (2026-06-08).
 
 ---
 
diff --git a/json-output-for-agent/json_schema_notes.md b/json-output-for-agent/json_schema_notes.md
index 08b3c76..28e831a 100644
--- a/json-output-for-agent/json_schema_notes.md
+++ b/json-output-for-agent/json_schema_notes.md
@@ -100,3 +100,95 @@ The JSON files should be:
 - Should `.dat` file contents be copied into JSON or only referenced?
 - Should file timestamps use local time or UTC?
 - Should output folders be timestamped by run?
+
+---
+
+## Confirmed Baseline (2026-06-08)
+
+- `dataset_profile.json` is the raw-intake artifact and is captured before ROBERT modifies the incoming dataset.
+- Archive manifests and run summary JSONs are copy-only mirrors of generated outputs.
+- JSON schema is still experimental (`schema_version: 0.1`).
+
+---
+
+## Long-Term Module Audit Pattern (Design Direction)
+
+Planned pattern:
+- Keep `dataset_profile.json` as raw incoming data evidence.
+- Add one module-specific audit JSON per ROBERT module over time.
+- Keep writes additive and fail-soft.
+- Keep JSON-layer status only in JSON audit files.
+- Never write JSON-layer status to standard `.dat`, `.csv`, image, or PDF outputs.
+
+Proposed future module audit files:
+- `CURATE/curate_audit.json`
+- `GENERATE/generate_audit.json`
+- `VERIFY/verify_audit.json`
+- `PREDICT/predict_audit.json`
+- `REPORT/report_audit.json`
+
+---
+
+## Proposed CURATE Audit Schema (Design Only, Not Implemented)
+
+Purpose:
+- Capture observable CURATE evidence without changing ROBERT behavior.
+- Record unavailable values as unavailable rather than guessed.
+
+```json
+{
+  "schema_version": "0.1",
+  "artifact_type": "curate_audit",
+  "module": "CURATE",
+  "status": "completed_or_partial",
+  "captured_utc": "ISO-8601",
+  "inputs": {
+    "source_csv": "path string",
+    "target_column": "string",
+    "names_column": "string or null",
+    "ignored_columns": [],
+    "discarded_columns_requested": []
+  },
+  "observed_counts": {
+    "rows_before_curate": "int or unavailable",
+    "rows_after_curate": "int or unavailable",
+    "columns_before_curate": "int or unavailable",
+    "columns_after_curate": "int or unavailable",
+    "descriptors_removed_duplicate_filter": "int or unavailable",
+    "descriptors_removed_missingness": "int or unavailable",
+    "descriptors_removed_categorical_transform": "int or unavailable",
+    "descriptors_removed_correlation_filter": "int or unavailable",
+    "descriptors_removed_other": "int or unavailable"
+  },
+  "files_written": [
+    {
+      "path": "CURATE/...",
+      "artifact_type": "csv|dat|png|json|other",
+      "exists": true
+    }
+  ],
+  "standard_output_paths": {
+    "curate_dat": "CURATE/CURATE_data.dat",
+    "curate_options_csv": "CURATE/CURATE_options.csv",
+    "curated_csvs": []
+  },
+  "notes": [],
+  "unavailable_fields": [],
+  "json_layer_audit": {
+    "attempted": true,
+    "succeeded": true,
+    "error_type": null,
+    "error_message": null
+  }
+}
+```
+
+Design constraints:
+- No guessed explanations for why descriptors were removed.
+- If a reason/count is not observable from existing ROBERT state, mark as unavailable.
+- Audit status belongs only in JSON audit artifacts.
+
+Implementation status (2026-06-08):
+- `CURATE/curate_audit.json` is now implemented.
+- Current implementation records direct observable fields and marks step-specific descriptor-removal counters as `unavailable`.
+- JSON-layer write status for this artifact is recorded in `CURATE/json_output_audit.json` with `artifact="curate_audit.json"`.
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
index 851490f..667f015 100644
--- a/json-output-for-agent/task_tracker_plain_english.md
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -267,6 +267,164 @@ What remains uncertain:
 Next suggested step:
 - Add small helper tests for manifest and run-summary functions, then (if still needed) add module-native hooks incrementally behind a low-risk option.
 
+### Entry 007
+
+Date: 2026-06-08
+
+Goal of this step:
+- Run a full validation checklist using protected source-data in `databases/`.
+- Record pass/fail outcomes.
+- Add a design-only proposal for a future `CURATE/curate_audit.json` hook.
+
+What changed:
+- Completed one regression wrapper validation run:
+	- `databases/Regression/AQME-ROBERT_A_predict_solubility.csv`
+	- `y=solubility`, `names=code_name`, `ignore=code_name`
+- Completed one classification wrapper validation run:
+	- `databases/Clasification/F_predict_outcome.csv`
+	- `y=Outcome`, `names=Name`, `ignore=Name`, `type=clas`
+- Verified no JSON-layer text appears in standard `.dat` files.
+- Verified `CURATE/dataset_profile.json` and `CURATE/json_output_audit.json` exist and are valid JSON.
+- Verified required top-level fields in archive `run_summary.json` and CURATE JSON artifacts.
+- Verified copy-only archive behavior from `wrapper_run.json`.
+- Verified missing module folders are represented safely in manifests with:
+	- `module_dir_exists=false`
+	- `file_count=0`
+- Added design-only proposal for future `CURATE/curate_audit.json` (no code hook implemented yet).
+
+Files changed:
+- `json-output-for-agent/README.md`
+- `json-output-for-agent/json_schema_notes.md`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+- `.gitignore`
+
+Why this change was made:
+- To establish a clear, reproducible validation baseline before adding more module-native JSON hooks.
+- To preserve ROBERT scientific behavior while preparing a low-risk future audit pattern.
+
+How this was tested:
+- Wrapper regression run and classification run from repository root.
+- JSON validity and required-field checks by Python scripts.
+- DAT pollution check by searching for JSON-layer markers in standard `.dat` files.
+- Archive checks for copy-only behavior and missing-module handling.
+
+Confirmed results:
+- PASS: Standard root outputs for CURATE/GENERATE/VERIFY/PREDICT were produced.
+- PASS: JSON artifacts were created in standard and archive paths.
+- PASS: JSON files are valid and required fields are present.
+- PASS: `dataset_profile.json` includes `schema_version` and works for both regression and classification input targets.
+- PASS: No JSON-layer status messages were found in standard `.dat` files.
+- PASS: Copy-only archive behavior confirmed.
+- PASS: Missing-file/module behavior handled in manifests.
+- PARTIAL: REPORT PDF generation failed in this environment due missing WeasyPrint system libraries.
+
+What remains uncertain:
+- We still need to install/report-support system libraries if PDF generation must be included in this validation matrix.
+- Module-native audit hooks beyond dataset profile remain unimplemented by design.
+
+Next suggested step:
+- Propose the smallest safe implementation plan for `CURATE/curate_audit.json` and wait for explicit approval before coding.
+
+### Entry 008
+
+Date: 2026-06-08
+
+Goal of this step:
+- Implement the approved minimal hook for `CURATE/curate_audit.json`.
+- Keep the implementation fail-soft and additive only.
+
+What changed:
+- Added reusable helper `build_curate_audit_payload(...)` in `robert/json_output_for_agent.py`.
+- Generalized `write_json_output_audit(...)` to accept an `artifact` field so events can identify either:
+	- `dataset_profile.json`, or
+	- `curate_audit.json`.
+- Added CURATE hook in `robert/curate.py` to write `CURATE/curate_audit.json`.
+- Hook records only observable evidence and marks unavailable values explicitly.
+- Hook is wrapped in try/except and writes status only to `CURATE/json_output_audit.json`.
+
+Files changed:
+- `robert/json_output_for_agent.py`
+- `robert/curate.py`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- To start module-native audit pattern in the lowest-risk module (CURATE).
+- To capture module-level evidence without changing ROBERT scientific behavior.
+
+How this was tested:
+- CURATE-only regression run:
+	- `python -m robert --curate --csv_name databases/Regression/AQME-ROBERT_A_predict_solubility.csv --y solubility --names code_name --ignore code_name --model "['RF']"`
+- CURATE-only classification run:
+	- `python -m robert --curate --csv_name databases/Clasification/F_predict_outcome.csv --y Outcome --names Name --ignore Name --type clas --model "['RF']"`
+- Checked artifacts created in `CURATE/`:
+	- `dataset_profile.json`
+	- `curate_audit.json`
+	- `json_output_audit.json`
+- Verified JSON audit events include both artifacts:
+	- `artifact=dataset_profile.json`
+	- `artifact=curate_audit.json`
+- Verified no JSON-layer markers in `CURATE/CURATE_data.dat`.
+
+Confirmed results:
+- `curate_audit.json` is created for regression and classification CURATE runs.
+- `curate_audit.json` includes `schema_version` and the approved top-level sections.
+- Unknown step-level descriptor-removal counters are recorded as `unavailable` (not guessed).
+- Standard CURATE outputs remain unchanged.
+- JSON-layer status remains isolated to JSON audit artifacts.
+
+What remains uncertain:
+- Step-specific descriptor-removal counters per filtering stage are not yet directly exposed as in-memory counters.
+
+Next suggested step:
+- If desired, add low-risk direct counters for specific CURATE filter stages so future audit files can replace selected `unavailable` fields with observed values.
+
+### Entry 009
+
+Date: 2026-06-08
+
+Goal of this step:
+- Run fault-injection validation specifically for `curate_audit.json` write failure.
+
+What changed:
+- Ran CURATE with a temporary monkeypatch on the exact reference used by CURATE:
+	- patched `robert.curate.write_json`
+	- raised `RuntimeError('simulated curate_audit write failure')` only when output path ended with `curate_audit.json`
+	- allowed all other JSON writes (`dataset_profile.json`, `json_output_audit.json`) to proceed
+
+Files changed:
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- To confirm fail-soft behavior for `curate_audit.json` writing without affecting standard CURATE outputs.
+
+How this was tested:
+- Command run:
+	- `python` inline script patching `robert.curate.write_json` and executing CURATE on `databases/Regression/AQME-ROBERT_A_predict_solubility.csv`.
+- Verified:
+	- CURATE completed (`FAULT_INJECTION_RUN_DONE`).
+	- Standard outputs existed:
+		- `CURATE/CURATE_data.dat`
+		- `CURATE/CURATE_options.csv`
+		- curated CSV files.
+	- `CURATE/dataset_profile.json` existed with schema version `0.1`.
+	- `CURATE/json_output_audit.json` recorded failed `curate_audit.json` event:
+		- `error_type=RuntimeError`
+		- `error_message=simulated curate_audit write failure`
+	- `CURATE/CURATE_data.dat` contained no JSON-layer status text.
+
+Confirmed results:
+- Fail-soft behavior for `curate_audit.json` write failure is validated.
+- Standard CURATE behavior/output remained unchanged.
+- JSON-layer status remained isolated to JSON audit files.
+
+What remains uncertain:
+- None specific to this fault-injection case.
+
+Next suggested step:
+- Proceed to next approved module-native audit workstream when ready.
+
 ---
 
 ## Template for Future Entries
diff --git a/robert/curate.py b/robert/curate.py
index 4c62add..4345156 100644
--- a/robert/curate.py
+++ b/robert/curate.py
@@ -62,7 +62,12 @@
 import time
 import os
 import pandas as pd
-from robert.json_output_for_agent import profile_input_dataset, write_json, write_json_output_audit
+from robert.json_output_for_agent import (
+    build_curate_audit_payload,
+    profile_input_dataset,
+    write_json,
+    write_json_output_audit,
+)
 from robert.utils import (load_variables, finish_print, load_database, pearson_map,
                           check_clas_problem, categorical_transform, correlation_filter)
 
@@ -87,6 +92,7 @@ def __init__(self, **kwargs):
         # Save a raw-input dataset profile JSON for downstream UI/agent workflows.
         # This is additive and fail-soft: any JSON issue must not affect CURATE outputs.
         dataset_profile_path = self.args.destination.joinpath("dataset_profile.json")
+        curate_audit_path = self.args.destination.joinpath("curate_audit.json")
         json_audit_path = self.args.destination.joinpath("json_output_audit.json")
         try:
             dataset_profile = profile_input_dataset(self.args.csv_name, self.args.y, self.args.ignore)
@@ -98,6 +104,7 @@ def __init__(self, **kwargs):
                     attempted_output_path=dataset_profile_path,
                     attempted=True,
                     succeeded=False,
+                    artifact="dataset_profile.json",
                     error=RuntimeError("dataset_profile_json_write_returned_false"),
                 )
             else:
@@ -107,6 +114,7 @@ def __init__(self, **kwargs):
                     attempted_output_path=dataset_profile_path,
                     attempted=True,
                     succeeded=True,
+                    artifact="dataset_profile.json",
                     error=None,
                 )
         except Exception as json_error:
@@ -116,11 +124,14 @@ def __init__(self, **kwargs):
                 attempted_output_path=dataset_profile_path,
                 attempted=True,
                 succeeded=False,
+                artifact="dataset_profile.json",
                 error=json_error,
             )
 
         # load database, discard user-defined descriptors and perform data checks
         csv_df,_,_ = load_database(self,self.args.csv_name,"curate")
+        rows_before_curate = int(len(csv_df))
+        columns_before_curate = int(len(csv_df.columns))
 
         # adjust options of classification problems and detects whether the right type of problem was used
         self = check_clas_problem(self,csv_df)
@@ -153,6 +164,53 @@ def __init__(self, **kwargs):
         # create Pearson heatmap (use the general filtered dataframe)
         _ = pearson_map(self,csv_df,'curate')
 
+        # Save a CURATE audit JSON with direct, observable evidence from this module.
+        # This is fail-soft and never writes JSON-layer status into standard ROBERT files.
+        try:
+            curate_audit = build_curate_audit_payload(
+                source_csv=self.args.csv_name,
+                destination_dir=self.args.destination,
+                target_column=self.args.y,
+                names_column=self.args.names,
+                ignored_columns=self.args.ignore,
+                discarded_columns_requested=self.args.discard,
+                rows_before_curate=rows_before_curate,
+                rows_after_curate=int(len(csv_df)),
+                columns_before_curate=columns_before_curate,
+                columns_after_curate=int(len(csv_df.columns)),
+            )
+            audit_write_ok = write_json(curate_audit, curate_audit_path)
+            if not audit_write_ok:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="CURATE",
+                    attempted_output_path=curate_audit_path,
+                    attempted=True,
+                    succeeded=False,
+                    artifact="curate_audit.json",
+                    error=RuntimeError("curate_audit_json_write_returned_false"),
+                )
+            else:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="CURATE",
+                    attempted_output_path=curate_audit_path,
+                    attempted=True,
+                    succeeded=True,
+                    artifact="curate_audit.json",
+                    error=None,
+                )
+        except Exception as json_error:
+            _ = write_json_output_audit(
+                json_audit_path,
+                module="CURATE",
+                attempted_output_path=curate_audit_path,
+                attempted=True,
+                succeeded=False,
+                artifact="curate_audit.json",
+                error=json_error,
+            )
+
         # finish the printing of the CURATE info file
         _ = finish_print(self,start_time,'CURATE')
 
diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index d067c59..d746354 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -20,6 +20,10 @@
 _DEFAULT_MODULES = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE"]
 
 
+def _to_unavailable() -> str:
+    return "unavailable"
+
+
 def _iso_timestamp_from_epoch(epoch_seconds: float) -> str:
     return datetime.fromtimestamp(epoch_seconds, tz=timezone.utc).isoformat()
 
@@ -593,6 +597,7 @@ def write_json_output_audit(
     attempted_output_path: str | Path,
     attempted: bool,
     succeeded: bool,
+    artifact: str = "dataset_profile.json",
     error: Exception | None = None,
 ) -> bool:
     """Write a JSON-layer audit record without touching standard ROBERT output files."""
@@ -602,7 +607,7 @@ def write_json_output_audit(
         "module": str(module),
         "layer": "json-output-for-agent",
         "layer_note": "This audit belongs to the JSON-output-for-agent layer and does not modify standard ROBERT outputs.",
-        "artifact": "dataset_profile.json",
+        "artifact": str(artifact),
         "attempted": bool(attempted),
         "succeeded": bool(succeeded),
         "attempted_output_path": str(attempted_output_path),
@@ -639,3 +644,96 @@ def write_json_output_audit(
         return True
     except Exception:
         return False
+
+
+def build_curate_audit_payload(
+    source_csv: str | Path,
+    destination_dir: str | Path,
+    target_column: str,
+    names_column: str | None,
+    ignored_columns: List[str] | None,
+    discarded_columns_requested: List[str] | None,
+    rows_before_curate: int | None,
+    rows_after_curate: int | None,
+    columns_before_curate: int | None,
+    columns_after_curate: int | None,
+) -> Dict[str, Any]:
+    """Build CURATE module audit payload from directly observable values only."""
+
+    src = Path(source_csv)
+    dst = Path(destination_dir)
+    ignored_columns = ignored_columns or []
+    discarded_columns_requested = discarded_columns_requested or []
+
+    csv_stem = src.stem
+    files_written: List[Dict[str, Any]] = []
+
+    candidate_paths: List[Path] = [
+        dst / f"{csv_stem}_CURATE.csv",
+        dst / "CURATE_options.csv",
+        dst / "CURATE_data.dat",
+        dst / "Pearson_heatmap.png",
+    ]
+    candidate_paths.extend(sorted(dst.glob(f"{csv_stem}_CURATE_*.csv")))
+
+    seen: set[str] = set()
+    for file_path in candidate_paths:
+        key = str(file_path.resolve())
+        if key in seen:
+            continue
+        seen.add(key)
+        files_written.append(
+            {
+                "path": str(file_path),
+                "artifact_type": _infer_artifact_type(file_path),
+                "exists": bool(file_path.exists()),
+            }
+        )
+
+    payload = {
+        "schema_version": "0.1",
+        "artifact_type": "curate_audit",
+        "module": "CURATE",
+        "status": "completed",
+        "captured_utc": datetime.now(timezone.utc).isoformat(),
+        "inputs": {
+            "source_csv": str(source_csv),
+            "target_column": str(target_column),
+            "names_column": str(names_column) if names_column else None,
+            "ignored_columns": [str(col) for col in ignored_columns],
+            "discarded_columns_requested": [str(col) for col in discarded_columns_requested],
+        },
+        "observed_counts": {
+            "rows_before_curate": rows_before_curate,
+            "rows_after_curate": rows_after_curate,
+            "columns_before_curate": columns_before_curate,
+            "columns_after_curate": columns_after_curate,
+            "descriptors_removed_duplicate_filter": _to_unavailable(),
+            "descriptors_removed_missingness": _to_unavailable(),
+            "descriptors_removed_categorical_transform": _to_unavailable(),
+            "descriptors_removed_correlation_filter": _to_unavailable(),
+            "descriptors_removed_other": _to_unavailable(),
+        },
+        "files_written": files_written,
+        "standard_output_paths": {
+            "curate_dat": str(dst / "CURATE_data.dat"),
+            "curate_options_csv": str(dst / "CURATE_options.csv"),
+            "curated_csvs": [
+                str(fp)
+                for fp in sorted(dst.glob(f"{csv_stem}_CURATE*.csv"))
+            ],
+        },
+        "unavailable_fields": [
+            "observed_counts.descriptors_removed_duplicate_filter",
+            "observed_counts.descriptors_removed_missingness",
+            "observed_counts.descriptors_removed_categorical_transform",
+            "observed_counts.descriptors_removed_correlation_filter",
+            "observed_counts.descriptors_removed_other",
+        ],
+        "notes": [
+            "Step-specific descriptor removal counts are marked unavailable until direct in-memory counters are exposed.",
+            "This artifact records observable CURATE evidence only and does not modify standard ROBERT outputs.",
+        ],
+    }
+
+    return _to_json_safe(payload)

From b35e05740b245c001ab2a39d7ea27c7aedd730c4 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Mon, 8 Jun 2026 14:20:11 -0400
Subject: [PATCH 06/21] Add CURATE runtime audit JSON capture

---
 json-output-for-agent/AGENTS.md | 128 +++++++++++++++++++++++++++++
 robert/curate.py                |  93 +++++++++++++++++----
 robert/json_output_for_agent.py | 115 ++++++++++++++++++++++++++
 robert/utils.py                 | 138 ++++++++++++++++++++++++++++++++
 4 files changed, 458 insertions(+), 16 deletions(-)

diff --git a/json-output-for-agent/AGENTS.md b/json-output-for-agent/AGENTS.md
index 4cde457..fd42932 100644
--- a/json-output-for-agent/AGENTS.md
+++ b/json-output-for-agent/AGENTS.md
@@ -39,6 +39,134 @@ The preferred strategy is to add helper functions in one project-specific helper
 
 ---
 
+## Runtime Evidence Capture Rule
+
+The JSON-output-for-agent layer must capture structured evidence at runtime, not merely summarize files after the run when the relevant values are available during the run.
+
+Whenever ROBERT writes meaningful scientific or workflow evidence to a module `.dat` file, the same underlying values should also be captured in a structured in-memory audit object and written to a module audit JSON file.
+
+Existing `.dat` behavior must be preserved exactly.
+
+Do not remove, rewrite, reroute, or replace existing `self.args.log.write(...)` calls.
+
+Add JSON capture beside existing logging, not instead of existing logging.
+
+The preferred pattern is:
+
+1. ROBERT computes or identifies an important value.
+2. ROBERT builds the same text it already writes to `.dat`.
+3. ROBERT writes that text to `.dat` exactly as before.
+4. The JSON-output-for-agent layer stores the same underlying value as structured evidence.
+
+Evidence must be labeled conceptually as:
+
+- `direct`: captured directly from ROBERT runtime values,
+- `derived`: computed from direct values only for convenience,
+- `unavailable`: not recoverable from current runtime values without deeper instrumentation.
+
+Do not invent scientific interpretations, new diagnostics, new thresholds, new scores, or new model-quality judgments.
+
+Do not parse `.dat` files as the primary strategy when the same values are available in memory at the point of logging. `.dat` parsing may be used only as a temporary fallback and must be labeled as such.
+
+JSON write failures must remain fail-soft and must never change ROBERT scientific behavior, CLI behavior, or standard `.dat`, `.csv`, image, model, or report outputs.
+
+Example pattern:
+
+```python
+# Existing ROBERT behavior: preserve this exactly.
+self.args.log.write(txt)
+
+# Additive JSON-output-for-agent behavior: capture the same event as structured evidence.
+self.args.curate_audit = audit_event(
+    self.args.curate_audit,
+    event_type="correlation_filter_removed_descriptor",
+    payload={
+        "removed": removed_descriptor,
+        "kept": kept_descriptor,
+        "r2": r2_value,
+        "reason": "high correlation with kept descriptor",
+    },
+    evidence_level="direct",
+    dat_text=txt,
+)
+```
+
+The purpose of the JSON artifacts is not to replace ROBERT outputs. The purpose is to expose ROBERT's existing evidence in a structured form so ChatBob can explain completed runs to chemists.
+
+The first proof of concept is:
+
+```text
+CURATE/curate_audit.json
+```
+
+This file must capture the important evidence currently written to `CURATE_data.dat`, including:
+
+- input counts,
+- target column,
+- names column,
+- ignored columns,
+- categorical handling,
+- duplicate filtering,
+- constant descriptor removals,
+- correlated descriptor removals with removed descriptor, kept descriptor, and R²,
+- RFECV applied/skipped status and reason,
+- final descriptor counts and final descriptor list,
+- curated files written,
+- Pearson heatmap generated/skipped status,
+- runtime status.
+
+Only after CURATE works should this pattern be scaled to GENERATE, VERIFY, PREDICT, and AQME.
+
+---
+
+## Likely JSON Artifacts
+
+Module-level JSON files should be named as audit files, not generic summaries, because their role is to expose ROBERT decision evidence in structured form.
+
+Preferred module-level files:
+
+```text
+CURATE/curate_audit.json
+GENERATE/generate_audit.json
+VERIFY/verify_audit.json
+PREDICT/predict_audit.json
+AQME/aqme_audit.json
+REPORT/report_audit.json
+```
+
+Use `REPORT/report_audit.json` only if report-specific provenance is needed.
+
+Supporting JSON artifacts may also exist, but they have different purposes:
+
+```text
+dataset_profile.json
+```
+
+Profiles the raw incoming dataset before ROBERT changes it. This is not a CURATE decision audit.
+
+```text
+*_manifest.json
+```
+
+Inventories generated files, paths, sizes, timestamps, and artifact types. This is not scientific decision evidence.
+
+```text
+json_output_audit.json
+```
+
+Records whether JSON artifacts were attempted and whether writing succeeded or failed. This is not ROBERT scientific evidence.
+
+Possible run-level files:
+
+```text
+run_context.json
+run_summary.json
+```
+
+The exact names should be confirmed after inspecting existing ROBERT conventions.
+
+---
+
 ## Standard Output Preservation Rule
 
 Normal ROBERT outputs must remain in their default root locations.
diff --git a/robert/curate.py b/robert/curate.py
index 4345156..a43d235 100644
--- a/robert/curate.py
+++ b/robert/curate.py
@@ -63,7 +63,10 @@
 import os
 import pandas as pd
 from robert.json_output_for_agent import (
-    build_curate_audit_payload,
+    audit_event,
+    audit_set,
+    finalize_module_audit,
+    init_module_audit,
     profile_input_dataset,
     write_json,
     write_json_output_audit,
@@ -89,6 +92,20 @@ def __init__(self, **kwargs):
         # load default and user-specified variables
         self.args = load_variables(kwargs, "curate")
 
+        # Initialize runtime CURATE audit capture with direct input evidence.
+        # This records structured evidence beside existing .dat logging.
+        self.args.curate_audit = init_module_audit(
+            module="CURATE",
+            artifact_type="curate_audit",
+            source_files=[str(self.args.csv_name)],
+            command_line=None,
+        )
+        self.args.curate_audit = audit_set(self.args.curate_audit, "inputs", "source_csv", self.args.csv_name)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "inputs", "target_column", self.args.y)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "inputs", "names_column", self.args.names)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "inputs", "ignored_columns", self.args.ignore)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "inputs", "discarded_columns_requested", self.args.discard)
+
         # Save a raw-input dataset profile JSON for downstream UI/agent workflows.
         # This is additive and fail-soft: any JSON issue must not affect CURATE outputs.
         dataset_profile_path = self.args.destination.joinpath("dataset_profile.json")
@@ -132,6 +149,8 @@ def __init__(self, **kwargs):
         csv_df,_,_ = load_database(self,self.args.csv_name,"curate")
         rows_before_curate = int(len(csv_df))
         columns_before_curate = int(len(csv_df.columns))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "counts", "rows_before_curate", rows_before_curate)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "counts", "columns_before_curate", columns_before_curate)
 
         # adjust options of classification problems and detects whether the right type of problem was used
         self = check_clas_problem(self,csv_df)
@@ -164,22 +183,18 @@ def __init__(self, **kwargs):
         # create Pearson heatmap (use the general filtered dataframe)
         _ = pearson_map(self,csv_df,'curate')
 
-        # Save a CURATE audit JSON with direct, observable evidence from this module.
-        # This is fail-soft and never writes JSON-layer status into standard ROBERT files.
+        self.args.curate_audit = audit_set(self.args.curate_audit, "counts", "rows_after_curate", int(len(csv_df)))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "counts", "columns_after_curate", int(len(csv_df.columns)))
+        self.args.curate_audit = audit_set(
+            self.args.curate_audit,
+            "runtime",
+            "module_runtime_seconds",
+            round(time.time() - start_time, 2),
+        )
+
+        # Save the CURATE runtime audit JSON without affecting standard ROBERT outputs.
         try:
-            curate_audit = build_curate_audit_payload(
-                source_csv=self.args.csv_name,
-                destination_dir=self.args.destination,
-                target_column=self.args.y,
-                names_column=self.args.names,
-                ignored_columns=self.args.ignore,
-                discarded_columns_requested=self.args.discard,
-                rows_before_curate=rows_before_curate,
-                rows_after_curate=int(len(csv_df)),
-                columns_before_curate=columns_before_curate,
-                columns_after_curate=int(len(csv_df.columns)),
-            )
-            audit_write_ok = write_json(curate_audit, curate_audit_path)
+            audit_write_ok = finalize_module_audit(self.args.curate_audit, curate_audit_path, status="completed")
             if not audit_write_ok:
                 _ = write_json_output_audit(
                     json_audit_path,
@@ -239,6 +254,17 @@ def dup_filter(self,csv_df_dup):
         csv_df_dup.reset_index(drop=True)
         self.args.log.write(txt_dup)
 
+        self.args.curate_audit = audit_set(self.args.curate_audit, "duplicate_filter", "activated", True)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "duplicate_filter", "removed_datapoint_indices", datapoint_drop)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "duplicate_filter", "removed_count", len(datapoint_drop))
+        self.args.curate_audit = audit_event(
+            self.args.curate_audit,
+            event_type="duplicate_filter",
+            payload={"removed_count": len(datapoint_drop), "removed_datapoint_indices": datapoint_drop},
+            evidence_level="direct",
+            dat_text=txt_dup,
+        )
+
         return csv_df_dup
 
 
@@ -252,6 +278,9 @@ def save_curate(self,csv_df):
         # Check if csv_df is a tuple (csv_df_filtered, csv_df_per_model) from correlation_filter
         if isinstance(csv_df, tuple):
             csv_df_filtered, csv_df_per_model = csv_df
+
+            model_descriptor_counts = {}
+            model_descriptors = {}
             
             # Save model-specific curated databases (sorted for reproducibility)
             for model in csv_df_per_model:
@@ -270,6 +299,22 @@ def save_curate(self,csv_df):
                 txt_csv = f'\n   o Model {model}: {len(csv_df_per_model[model].columns)-len(self.args.ignore)-count_y} descriptors remaining:\n'
                 txt_csv += '      ' + ', '.join(f'{var}' for var in csv_df_per_model[model].columns if var not in self.args.ignore and var != self.args.y)
                 self.args.log.write(txt_csv)
+
+                final_descs = [var for var in csv_df_per_model[model].columns if var not in self.args.ignore and var != self.args.y]
+                model_descriptor_counts[str(model)] = len(final_descs)
+                model_descriptors[str(model)] = final_descs
+                self.args.curate_audit = audit_event(
+                    self.args.curate_audit,
+                    event_type="save_curate_model_output",
+                    payload={
+                        "model": str(model),
+                        "curated_csv_path": str(csv_curate_name),
+                        "final_descriptor_count": len(final_descs),
+                        "final_descriptors": final_descs,
+                    },
+                    evidence_level="direct",
+                    dat_text=txt_csv,
+                )
             
             self.args.log.write(f'\no  Model-specific curated databases were stored in {self.args.destination}')
             
@@ -279,6 +324,9 @@ def save_curate(self,csv_df):
             csv_df_to_save_general = csv_df_filtered.reset_index(drop=True).sort_values(by=self.args.y).reset_index(drop=True)
             _ = csv_df_to_save_general.to_csv(f'{csv_curate_name_general}', index=None, header=True)
 
+            self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "model_descriptor_count", model_descriptor_counts)
+            self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "model_descriptors", model_descriptors)
+
         else:
             # Original behavior: save single curated database
             csv_curate_name_general = f'{csv_basename}_CURATE.csv'
@@ -287,6 +335,10 @@ def save_curate(self,csv_df):
             path_reduced = '/'.join(f'{csv_curate_name_general}'.replace('\\','/').split('/')[-2:])
             self.args.log.write(f'\no  The curated database was stored in {path_reduced}.')
 
+            final_descs = [var for var in csv_df.columns if var not in self.args.ignore and var != self.args.y]
+            self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "model_descriptor_count", {"default": len(final_descs)})
+            self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "model_descriptors", {"default": final_descs})
+
         # Save important options used in CURATE
         options_name = f'CURATE_options.csv'
         options_name = self.args.destination.joinpath(options_name)
@@ -302,3 +354,12 @@ def save_curate(self,csv_df):
             options_df['class_1_label'] = [self.args.class_1_label]
         
         _ = options_df.to_csv(f'{options_name}', index=None, header=True)
+
+        self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "general_curated_csv_path", str(csv_curate_name_general))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "outputs", "curate_options_csv_path", str(options_name))
+        self.args.curate_audit = audit_set(
+            self.args.curate_audit,
+            "outputs",
+            "curated_csv_paths",
+            [str(fp) for fp in sorted(self.args.destination.glob(f"{csv_basename}_CURATE*.csv"))],
+        )
diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index d746354..388d661 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -591,6 +591,120 @@ def write_json(data: Dict[str, Any], output_path: str | Path) -> bool:
         return False
 
 
+def init_module_audit(
+    module: str,
+    artifact_type: str,
+    source_files: List[str] | None = None,
+    command_line: str | None = None,
+) -> Dict[str, Any]:
+    """Initialize a module audit payload in a fail-soft way."""
+
+    try:
+        payload = {
+            "schema_version": "0.1",
+            "module": str(module),
+            "artifact_type": str(artifact_type),
+            "status": "in_progress",
+            "started_utc": datetime.now(timezone.utc).isoformat(),
+            "source_files": [str(p) for p in (source_files or [])],
+            "command_line": str(command_line) if command_line is not None else None,
+            "sections": {},
+            "events": [],
+            "notes": [],
+        }
+        return _to_json_safe(payload)
+    except Exception:
+        return {
+            "schema_version": "0.1",
+            "module": str(module),
+            "artifact_type": str(artifact_type),
+            "status": "in_progress",
+            "sections": {},
+            "events": [],
+        }
+
+
+def audit_event(
+    audit: Dict[str, Any],
+    event_type: str,
+    payload: Dict[str, Any] | None = None,
+    evidence_level: str = "direct",
+    dat_text: str | None = None,
+) -> Dict[str, Any]:
+    """Append one structured runtime event without interrupting ROBERT flow."""
+
+    try:
+        if not isinstance(audit, dict):
+            return audit
+
+        event = {
+            "timestamp": datetime.now(timezone.utc).isoformat(),
+            "event_type": str(event_type),
+            "evidence_level": str(evidence_level),
+            "payload": _to_json_safe(payload or {}),
+        }
+        if dat_text is not None:
+            event["dat_text_preview"] = str(dat_text)[:1000]
+
+        events = audit.get("events", [])
+        if not isinstance(events, list):
+            events = []
+        events.append(event)
+        audit["events"] = events
+        return audit
+    except Exception:
+        return audit
+
+
+def audit_set(
+    audit: Dict[str, Any],
+    section: str,
+    key: str,
+    value: Any,
+    evidence_level: str = "direct",
+) -> Dict[str, Any]:
+    """Set one structured value in a module audit section fail-softly."""
+
+    try:
+        if not isinstance(audit, dict):
+            return audit
+
+        sections = audit.get("sections", {})
+        if not isinstance(sections, dict):
+            sections = {}
+
+        sec = sections.get(str(section), {})
+        if not isinstance(sec, dict):
+            sec = {}
+
+        sec[str(key)] = {
+            "value": _to_json_safe(value),
+            "evidence_level": str(evidence_level),
+        }
+        sections[str(section)] = sec
+        audit["sections"] = sections
+        return audit
+    except Exception:
+        return audit
+
+
+def finalize_module_audit(
+    audit: Dict[str, Any],
+    output_path: str | Path,
+    status: str = "completed",
+) -> bool:
+    """Finalize and write a module audit JSON in a fail-soft way."""
+
+    try:
+        if not isinstance(audit, dict):
+            return False
+        audit["status"] = str(status)
+        audit["finished_utc"] = datetime.now(timezone.utc).isoformat()
+        return write_json(audit, output_path)
+    except Exception:
+        return False
+
+
 def write_json_output_audit(
     audit_path: str | Path,
     module: str,
@@ -646,6 +760,7 @@ def write_json_output_audit(
         return False
 
 
+# Legacy fallback payload builder; runtime audit capture is preferred when available.
 def build_curate_audit_payload(
     source_csv: str | Path,
     destination_dir: str | Path,
diff --git a/robert/utils.py b/robert/utils.py
index 3e768b7..ecb0947 100644
--- a/robert/utils.py
+++ b/robert/utils.py
@@ -57,6 +57,7 @@
 from sklearn.inspection import permutation_importance
 from sklearn.exceptions import ConvergenceWarning
 from robert.argument_parser import set_options, var_dict
+from robert.json_output_for_agent import audit_event, audit_set
 from bayes_opt import BayesianOptimization
 from bayes_opt import acquisition
 import warnings # this avoids warnings from sklearn
@@ -617,6 +618,12 @@ def correlation_filter(self, csv_df):
     """
 
     txt_corr = ''
+    constant_descs_removed = []
+    low_y_corr_descs_removed = []
+    high_intercorr_events = []
+    rfecv_selection_method = {}
+    rfecv_descriptors_selected = {}
+    rfecv_applied = False
     
     # Sort columns alphabetically and rows by y value for reproducibility
     descriptor_cols = [col for col in csv_df.columns if col not in self.args.ignore and col != self.args.y]
@@ -640,6 +647,7 @@ def correlation_filter(self, csv_df):
             # Remove descriptors where all values are the same
             if len(set(csv_df[column])) == 1:
                 descriptors_drop.append(column)
+                constant_descs_removed.append(column)
                 txt_corr += f'\n   - {column}: all the values are the same'
 
             # Remove descriptors with low correlation to the response values
@@ -650,6 +658,7 @@ def correlation_filter(self, csv_df):
                     rsquared_y = res_y.rvalue**2
                 if rsquared_y < self.args.thres_y:
                     descriptors_drop.append(column)
+                    low_y_corr_descs_removed.append(column)
                     txt_corr += f'\n   - {column}: R**2 = {rsquared_y:.2} with the {self.args.y} values'
 
     self.args.log.write(txt_corr)
@@ -703,6 +712,16 @@ def correlation_filter(self, csv_df):
                 keep_col = col_name_1
             
             descriptors_drop.append(drop_col)
+            high_intercorr_events.append(
+                {
+                    "removed": drop_col,
+                    "kept": keep_col,
+                    "r2_between_descriptors": float(max_r2),
+                    "removed_r2_to_target": float(r2_with_y[drop_col]),
+                    "kept_r2_to_target": float(r2_with_y[keep_col]),
+                    "reason": "lower_r2_to_target_or_alphabetical_tie_break",
+                }
+            )
             txt_corr += f'\n   - {drop_col} removed (R2 = {max_r2:.2f} with {keep_col}), kept more predictive descriptor'
             
             upper = upper.drop(index=drop_col, columns=drop_col)
@@ -729,6 +748,7 @@ def correlation_filter(self, csv_df):
 
     num_descriptors = round(len(csv_df[self.args.y]) / 3)
     if n_descps > num_descriptors:
+        rfecv_applied = True
         cv_type = f'{self.args.repeat_kfolds}x {self.args.kfold}_fold_cv'
         txt_corr += f'\no  There are more descriptors than one-third of the data points. A Recursive Feature Elimination with Cross-Validation (RFECV) or permutation feature importance (PFI) using {cv_type} will be performed to select the most relevant descriptors for each model'
         self.args.log.write(txt_corr)
@@ -786,6 +806,8 @@ def correlation_filter(self, csv_df):
                 
                 # Sort final list alphabetically for consistent ordering in output
                 descriptors_used[model] = sorted(descriptors_used[model])
+                rfecv_selection_method[str(model)] = "PFI"
+                rfecv_descriptors_selected[str(model)] = list(descriptors_used[model])
                 
                 txt_corr += f'\n   - {model}: {len(descriptors_used[model])} descriptors selected (using PFI)'
             
@@ -822,6 +844,8 @@ def correlation_filter(self, csv_df):
                 
                 # Sort final list alphabetically for consistent ordering in output
                 descriptors_used[model] = sorted(descriptors_used[model])
+                rfecv_selection_method[str(model)] = "RFECV"
+                rfecv_descriptors_selected[str(model)] = list(descriptors_used[model])
                 
                 txt_corr += f'\n   - {model}: {len(descriptors_used[model])} descriptors selected (using RFECV)'
             
@@ -845,6 +869,41 @@ def correlation_filter(self, csv_df):
 
     self.args.log.write(txt_corr)
 
+    if hasattr(self.args, 'curate_audit'):
+        if rfecv_applied:
+            rfecv_skip_reason = None
+        else:
+            current_desc = int(len(csv_df_filtered.columns) - len(self.args.ignore) - 1)
+            rfecv_skip_reason = f"descriptor_count_not_above_threshold ({current_desc} <= {num_descriptors})"
+
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "activated", True)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "thres_x", self.args.thres_x)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "thres_y", self.args.thres_y if self.args.corr_filter_y else None)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "descriptor_count_before_filter", n_descps)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "constant_descriptors_removed", constant_descs_removed)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "constant_descriptor_count_removed", len(constant_descs_removed))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "low_y_correlation_descriptors_removed", low_y_corr_descs_removed)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "low_y_correlation_descriptor_count_removed", len(low_y_corr_descs_removed))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "high_intercorrelation_removals", high_intercorr_events)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "high_intercorrelation_descriptor_count_removed", len(high_intercorr_events))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "descriptors_removed_correlation_filter", len(high_intercorr_events))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "rfecv_applied", rfecv_applied)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "rfecv_selection_method_by_model", rfecv_selection_method)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "rfecv_descriptors_selected_by_model", rfecv_descriptors_selected)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "correlation_filter", "rfecv_skip_reason", rfecv_skip_reason)
+        self.args.curate_audit = audit_event(
+            self.args.curate_audit,
+            event_type="correlation_filter",
+            payload={
+                "constant_removed": len(constant_descs_removed),
+                "low_y_corr_removed": len(low_y_corr_descs_removed),
+                "high_intercorr_removed": len(high_intercorr_events),
+                "rfecv_applied": rfecv_applied,
+            },
+            evidence_level="direct",
+            dat_text=txt_corr,
+        )
+
     # Return both the general filtered dataframe and model-specific dataframes
     return csv_df_filtered, csv_df_per_model
 
@@ -1199,6 +1258,10 @@ def load_database(self,csv_load,module,print_info=True,external_test=False):
     csv_df = pd.read_csv(csv_load, encoding='utf-8')
 
     # Missing data handling: robust strategy for columns and rows (optional KNN imputer)
+    cols_to_drop = []
+    n_removed_rows = 0
+    cols_with_missing = []
+    knn_applied = False
     target_col = self.args.y
     descriptor_cols = [col for col in csv_df.columns if col not in self.args.ignore+self.args.discard and col != self.args.y]
     min_count = int(0.9 * len(csv_df))
@@ -1226,6 +1289,7 @@ def load_database(self,csv_load,module,print_info=True,external_test=False):
         if csv_df[numeric_columns].isna().any().any():
             imputer = KNNImputer(n_neighbors=5)
             csv_df[numeric_columns] = pd.DataFrame(imputer.fit_transform(csv_df[numeric_columns]), columns=numeric_columns, index=csv_df.index)
+            knn_applied = True
             if module.lower() == 'curate':
                 txt_load += f"\n   - Applied KNN imputer to columns with missing values\n"
     else:
@@ -1266,6 +1330,29 @@ def load_database(self,csv_load,module,print_info=True,external_test=False):
                 self.args.log.write(f"\nx  The aren't any valid descriptors! Check the messages above to see whether the filters have discarded descriptors")
                 sys.exit()
 
+    if module.lower() == 'curate' and hasattr(self.args, 'curate_audit'):
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "datapoints_loaded", int(len(csv_df)))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "accepted_descriptors_loaded", int(len([c for c in csv_df.columns if c not in self.args.ignore and c != self.args.y])))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "ignored_descriptors_loaded", int(len([c for c in csv_df.columns if c in self.args.ignore])))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "discarded_descriptors_loaded", int(len(self.args.discard)))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "columns_removed_lt90pct_data", list(cols_to_drop))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "rows_removed_gt50pct_missing", int(n_removed_rows))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "columns_removed_any_missing", list(cols_with_missing))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "load_database", "knn_imputer_applied", bool(knn_applied))
+        self.args.curate_audit = audit_event(
+            self.args.curate_audit,
+            event_type="load_database",
+            payload={
+                "datapoints_loaded": int(len(csv_df)),
+                "accepted_descriptors_loaded": int(len([c for c in csv_df.columns if c not in self.args.ignore and c != self.args.y])),
+                "columns_removed_lt90pct_data": len(cols_to_drop),
+                "rows_removed_gt50pct_missing": int(n_removed_rows),
+                "knn_imputer_applied": bool(knn_applied),
+            },
+            evidence_level="direct",
+            dat_text=txt_load,
+        )
+
     # Sort columns alphabetically for reproducibility across ALL modules
     if module.lower() not in ['aqme', 'aqme_test']:
         # Get descriptor columns (excluding y and ignore)
@@ -1347,6 +1434,25 @@ def categorical_transform(self,csv_df,module):
 
         self.args.log.write(f'{txt_categor}')
 
+    if module.lower() == 'curate' and hasattr(self.args, 'curate_audit'):
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "activated", True)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "categorical_variables", list(categorical_vars))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "categorical_variables_found", len(categorical_vars) > 0)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "generated_descriptors", list(new_categor_desc))
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "mode", self.args.categorical)
+        self.args.curate_audit = audit_set(self.args.curate_audit, "categorical_transform", "descriptors_removed_categorical_transform", len(descriptors_to_drop))
+        self.args.curate_audit = audit_event(
+            self.args.curate_audit,
+            event_type="categorical_transform",
+            payload={
+                "categorical_variables_count": len(categorical_vars),
+                "generated_descriptors_count": len(new_categor_desc),
+                "mode": self.args.categorical,
+            },
+            evidence_level="direct",
+            dat_text=txt_categor if module.lower() == 'curate' else None,
+        )
+
     return csv_df
 
 
@@ -1359,6 +1465,8 @@ def create_folders(folder_names):
 
 def finish_print(self,start_time,module):
     elapsed_time = round(time.time() - start_time, 2)
+    if module.upper() == 'CURATE' and hasattr(self.args, 'curate_audit'):
+        self.args.curate_audit = audit_set(self.args.curate_audit, "runtime", "module_runtime_seconds", float(elapsed_time))
     self.args.log.write(f"\nTime {module.upper()}: {elapsed_time} seconds\n")
     self.args.log.finalize()
 
@@ -3171,6 +3279,20 @@ def pearson_map(self,csv_df_pearson,module,params_dir=None):
             self.args.log.write(f'\nx  The Pearson heatmap was not generated because the number of features and the y value ({len(csv_df_pearson.columns)}) is higher than 30.')
         if module.lower() == 'predict':
             self.args.log.write(f'\n   x  The Pearson heatmap was not generated because the number of features and the y value ({len(csv_df_pearson.columns)}) is higher than 30.')
+        if module.lower() == 'curate' and hasattr(self.args, 'curate_audit'):
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "generated", False)
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "descriptor_count_for_map", int(len(csv_df_pearson.columns)))
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "output_path", None)
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "skip_reason", f"descriptor_count_exceeds_limit ({len(csv_df_pearson.columns)} > 30)")
+            self.args.curate_audit = audit_event(
+                self.args.curate_audit,
+                event_type="pearson_map",
+                payload={
+                    "generated": False,
+                    "descriptor_count_for_map": int(len(csv_df_pearson.columns)),
+                },
+                evidence_level="direct",
+            )
 
     else:
         sb.set(font_scale=1.2, style='ticks')
@@ -3218,6 +3340,22 @@ def pearson_map(self,csv_df_pearson,module,params_dir=None):
         elif module.lower() == 'predict':
             self.args.log.write(f'\n   o  The Pearson heatmap was stored in {path_reduced}.')
 
+        if module.lower() == 'curate' and hasattr(self.args, 'curate_audit'):
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "generated", True)
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "descriptor_count_for_map", int(len(csv_df_pearson.columns)))
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "output_path", str(heatmap_path))
+            self.args.curate_audit = audit_set(self.args.curate_audit, "pearson_map", "skip_reason", None)
+            self.args.curate_audit = audit_event(
+                self.args.curate_audit,
+                event_type="pearson_map",
+                payload={
+                    "generated": True,
+                    "descriptor_count_for_map": int(len(csv_df_pearson.columns)),
+                    "output_path": str(heatmap_path),
+                },
+                evidence_level="direct",
+            )
+
     return corr_matrix
 
 

From 7c7d748ff77b40bbb19e8ba5ca9a7699944a6807 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 05:18:06 -0400
Subject: [PATCH 07/21] Added docstrings for json_output_for_agent.py

---
 robert/json_output_for_agent.py | 166 ++++++++++++++++++++++++++++----
 1 file changed, 146 insertions(+), 20 deletions(-)

diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index 388d661..455b9de 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -1,6 +1,11 @@
-"""Helpers for additive JSON artifacts used by the agent-facing UI layer.
+"""Shared helpers for writing ROBERT evidence into JSON files.
 
-These helpers are intentionally fail-soft and do not modify ROBERT calculations.
+These functions support ChatBob by turning ROBERT outputs, dataset facts,
+and run artifacts into structured files that a user interface or LLM can read.
+
+The helpers are intentionally additive and fail-soft:
+they should never change ROBERT calculations, scoring, model selection,
+standard output files, or normal run behavior.
 """
 
 from __future__ import annotations
@@ -21,6 +26,7 @@
 
 
 def _to_unavailable() -> str:
+    """Return the standard marker used when ROBERT evidence is not currently captured."""
     return "unavailable"
 
 
@@ -29,6 +35,7 @@ def _iso_timestamp_from_epoch(epoch_seconds: float) -> str:
 
 
 def _sha256_file(file_path: Path, chunk_size: int = 1024 * 1024) -> str | None:
+    """Create a file fingerprint so ChatBob can tell whether an output file changed."""
     hasher = hashlib.sha256()
     try:
         with file_path.open("rb") as handle:
@@ -43,7 +50,7 @@ def _sha256_file(file_path: Path, chunk_size: int = 1024 * 1024) -> str | None:
 
 
 def _extract_pdf_text_preview(file_path: Path, max_chars: int) -> str | None:
-    # Prefer simple best-effort extraction. Failures are acceptable and represented as None.
+    """Try to extract a short text preview from a PDF without interrupting ROBERT if it fails."""
     try:
         import fitz
 
@@ -68,6 +75,7 @@ def _extract_pdf_text_preview(file_path: Path, max_chars: int) -> str | None:
 
 
 def _extract_text_preview(file_path: Path, max_chars: int = 4000) -> str | None:
+    """Read a short preview from text-like ROBERT output files for later search or display."""
     suffix = file_path.suffix.lower()
     try:
         if suffix in {".dat", ".txt", ".log", ".csv", ".json", ".yaml", ".yml"}:
@@ -81,6 +89,7 @@ def _extract_text_preview(file_path: Path, max_chars: int = 4000) -> str | None:
 
 
 def _infer_artifact_type(file_path: Path) -> str:
+    """Label a ROBERT output file as CSV, DAT, image, PDF, text, or other."""
     suffix = file_path.suffix.lower()
     if suffix == ".csv":
         return "csv"
@@ -96,6 +105,7 @@ def _infer_artifact_type(file_path: Path) -> str:
 
 
 def _build_file_record(file_path: Path, run_dir: Path) -> Dict[str, Any]:
+    """Describe one output file using its path, type, size, timestamp, fingerprint, and preview."""
     stats = file_path.stat()
     rel = file_path.relative_to(run_dir)
     artifact_type = _infer_artifact_type(file_path)
@@ -113,7 +123,11 @@ def _build_file_record(file_path: Path, run_dir: Path) -> Dict[str, Any]:
 
 
 def collect_module_manifest(module_name: str, run_dir: str | Path, max_files: int = 1000) -> Dict[str, Any]:
-    """Collect an archive-only manifest for one module from an existing run directory."""
+    """Build a structured inventory of files produced by one ROBERT module.
+
+    This helps ChatBob answer questions such as which files were created,
+    where they are stored, and which outputs are available for inspection.
+    """
 
     run_root = Path(run_dir)
     module_dir = run_root / module_name
@@ -148,7 +162,7 @@ def collect_module_manifest(module_name: str, run_dir: str | Path, max_files: in
 
 
 def write_module_manifest(module_name: str, run_dir: str | Path) -> bool:
-    """Write one module manifest JSON into the archive run root."""
+    """Write the file inventory for one ROBERT module as a JSON manifest."""
 
     run_root = Path(run_dir)
     output_path = run_root / f"{module_name}_manifest.json"
@@ -157,7 +171,17 @@ def write_module_manifest(module_name: str, run_dir: str | Path) -> bool:
 
 
 def write_archive_manifests(run_dir: str | Path, modules: List[str] | None = None) -> Dict[str, Any]:
-    """Write manifests for archive module folders and return a write-status payload."""
+    """Create file inventories for the ROBERT modules in one completed run.
+
+    A ROBERT run can produce many outputs across folders such as CURATE,
+    GENERATE, VERIFY, PREDICT, REPORT, AQME, and EVALUATE. This helper
+    asks each module folder to write a manifest that lists its available
+    files.
+
+    The returned status tells ChatBob which module inventories were written
+    successfully, so the interface can know what evidence is available before
+    trying to explain the run.
+    """
 
     run_root = Path(run_dir)
     module_names = modules or list(_DEFAULT_MODULES)
@@ -190,7 +214,14 @@ def collect_run_summary(
     return_code: int | None = None,
     wrapper_metadata_path: str | Path | None = None,
 ) -> Dict[str, Any]:
-    """Collect a run-level summary that indexes module manifests and top-level outputs."""
+    """Create a high-level map of one completed ROBERT run.
+    A completed ROBERT run can contain many module folders, manifest files,
+    plots, CSV files, reports, and other outputs.
+    This helper gathers the top-level information needed to understand
+    what is available in the run. ChatBob can use this summary as a starting
+    point before it reads the more detailed CURATE, GENERATE,
+    VERIFY, PREDICT, or REPORT evidence.
+    """
 
     run_root = Path(run_dir)
     manifest_paths = sorted(run_root.glob("*_manifest.json"))
@@ -237,7 +268,11 @@ def write_run_summary(
     return_code: int | None = None,
     wrapper_metadata_path: str | Path | None = None,
 ) -> bool:
-    """Write run_summary.json at the run root."""
+    """Write the high-level run summary as run_summary.json at the run root.
+    This gives ChatBob a single file that points to the main outputs of a completed ROBERT run.
+    The summary does not replace the original ROBERT files;
+    it simply helps locate and organize them.
+    """
 
     run_root = Path(run_dir)
     output_path = run_root / "run_summary.json"
@@ -251,13 +286,23 @@ def write_run_summary(
 
 
 def _read_raw_csv(csv_path: str | Path) -> pd.DataFrame:
-    """Read the incoming CSV with separator autodetection to preserve raw intake facts."""
+    """Read the incoming CSV with separator autodetection to preserve raw intake facts.
+    This is done before ROBERT changes the dataset.
+    CURATE may later remove, reorder, transform, or filter parts of the data.
+    This helper preserves the starting point so ChatBob can explain what the user originally gave to ROBERT.
+    """
 
     return pd.read_csv(csv_path, sep=None, engine="python", encoding="utf-8")
 
 
 def _to_json_safe(obj: Any) -> Any:
-    """Convert pandas/numpy/path values into standard JSON-serializable Python types."""
+    """Convert scientific Python objects (pandas/numpy/path values) into values that can be written as JSON.
+    
+    ROBERT uses pandas, NumPy, file paths, timestamps, and missing values.
+    Many of these objects cannot be written directly into JSON.
+    This helper translates them into plain strings, numbers, lists,
+    dictionaries, or nulls that ChatBob can read reliably.
+    """
 
     if isinstance(obj, Path):
         return str(obj)
@@ -298,7 +343,13 @@ def _to_json_safe(obj: Any) -> Any:
 
 
 def _is_boolean_like(series: pd.Series) -> bool:
-    """Detect columns that behave like booleans even when encoded as strings or 0/1."""
+    """Detect columns that behave like booleans even when encoded as strings or 0/1.
+    
+    Detect whether a column behaves like yes/no or true/false data.
+    Some datasets store boolean information as 0/1, yes/no, true/false,
+    or similar text labels.
+    This helper identifies those simple two-state columns so the
+    dataset profile can describe them more clearly."""
 
     non_null = series.dropna()
     if non_null.empty:
@@ -311,7 +362,11 @@ def _is_boolean_like(series: pd.Series) -> bool:
 
 
 def _type_label(series: pd.Series) -> str:
-    """Return a simple, observable type label for a column."""
+    """Assign a simple observable type label to one dataset column.
+    This helper labels a column as numeric, categorical, text-like,
+    boolean-like, or unknown based only on what is visible in the data.
+    It does not make a scientific judgment; it creates a plain-language
+    description that ChatBob can use when explaining the dataset."""
 
     if pd.api.types.is_bool_dtype(series) or _is_boolean_like(series):
         return "boolean_like"
@@ -335,6 +390,13 @@ def _type_label(series: pd.Series) -> str:
 
 
 def measure_dataset_shape(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    
+    """Record the basic size and layout of the original dataset.
+    This captures the number of rows, number of columns, column names, column order,
+    duplicate rows, and duplicate columns before CURATE changes anything.
+    It helps ChatBob answer the basic question: what did the user start with?
+    """
+    
     return {
         "number_of_rows": int(len(raw_df)),
         "number_of_columns": int(len(raw_df.columns)),
@@ -346,6 +408,11 @@ def measure_dataset_shape(raw_df: pd.DataFrame) -> Dict[str, Any]:
 
 
 def measure_missingness(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    """Measure missing values in the original dataset.
+    Missing values can affect how ROBERT curates and models a dataset.
+    This helper records how many values are missing, which columns are affected,
+    and whether missingness is small or substantial.
+    """
     total_cells = int(raw_df.shape[0] * raw_df.shape[1])
     missing_by_col = raw_df.isna().sum()
     total_missing = int(missing_by_col.sum())
@@ -369,6 +436,11 @@ def _cols_over(threshold: float) -> List[str]:
 
 
 def measure_column_types(raw_df: pd.DataFrame) -> Dict[str, Any]:
+    """Group the original dataset columns into simple observable categories.
+    The helper identifies columns that appear numeric, categorical, text-like,
+    boolean-like, constant, mostly constant, or mixed in type.
+    This gives ChatBob a practical way to explain the character of the starting dataset.
+    """
     numeric_columns: List[str] = []
     categorical_columns: List[str] = []
     text_columns: List[str] = []
@@ -416,6 +488,11 @@ def measure_column_types(raw_df: pd.DataFrame) -> Dict[str, Any]:
 
 
 def measure_per_column_stats(raw_df: pd.DataFrame) -> Dict[str, Dict[str, Any]]:
+    """Create a compact summary for each column in the original dataset.
+    Each column summary includes its inferred type, number of non-missing values,
+    number of unique values, and a few example values.
+    This helps ChatBob explain individual columns without needing to display the full dataset.
+    """
     per_column: Dict[str, Dict[str, Any]] = {}
 
     for col in raw_df.columns:
@@ -434,6 +511,11 @@ def measure_per_column_stats(raw_df: pd.DataFrame) -> Dict[str, Dict[str, Any]]:
 
 
 def measure_target_profile(raw_df: pd.DataFrame, y: str) -> Dict[str, Any]:
+    """Describe the target column before ROBERT changes the dataset.
+    The target column is the property ROBERT is trying to model.
+    This helper records missing values, unique values, numeric range, average, spread,
+    likely problem type, and class counts when the target appears categorical.
+    """
     if y not in raw_df.columns:
         return {
             "target_name": y,
@@ -512,6 +594,12 @@ def measure_target_profile(raw_df: pd.DataFrame, y: str) -> Dict[str, Any]:
 
 
 def measure_descriptor_counts(raw_df: pd.DataFrame, y: str, ignore: List[str]) -> Dict[str, Any]:
+    """Count the starting descriptor columns before CURATE begins.
+    Descriptors are the input features available to build a model,
+    excluding the target column and ignored columns.
+    This helper records how many descriptors exist and how many appear numeric,
+    categorical, text-like, constant, near-constant, or high in missing values.
+    """
     ignore_set = set(ignore or [])
     descriptors = [c for c in raw_df.columns if c != y and c not in ignore_set]
     descriptor_df = raw_df[descriptors] if descriptors else pd.DataFrame(index=raw_df.index)
@@ -559,7 +647,13 @@ def measure_descriptor_counts(raw_df: pd.DataFrame, y: str, ignore: List[str]) -
 
 
 def profile_input_dataset(csv_path: str | Path, y: str, ignore: List[str] | None = None) -> Dict[str, Any]:
-    """Build a raw-input dataset profile JSON payload from the incoming CSV file."""
+    """Build the raw dataset profile used to explain the starting data.
+    This helper re-reads the original CSV before CURATE changes it
+    and gathers the dataset shape, missingness, column types, per-column summaries,
+    target profile, and descriptor counts into one JSON-ready record.
+    ChatBob can use this file to explain what the user gave ROBERT before
+    any curation or model-building decisions were made.
+    """
 
     raw_df = _read_raw_csv(csv_path)
     ignore = ignore or []
@@ -579,7 +673,10 @@ def profile_input_dataset(csv_path: str | Path, y: str, ignore: List[str] | None
 
 
 def write_json(data: Dict[str, Any], output_path: str | Path) -> bool:
-    """Write JSON to disk in a fail-safe way; returns False when writing fails."""
+    """Write a JSON file without risking the ROBERT run.
+    This helper writes structured evidence to disk and returns True if the write succeeds
+    or False if it fails. A JSON failure should not stop ROBERT or alter any standard ROBERT output.
+    """
 
     out = Path(output_path)
     try:
@@ -597,7 +694,11 @@ def init_module_audit(
     source_files: List[str] | None = None,
     command_line: str | None = None,
 ) -> Dict[str, Any]:
-    """Initialize a module audit payload in a fail-soft way."""
+    """Start a structured audit record for one ROBERT module.
+    CURATE, GENERATE, VERIFY, PREDICT, and REPORT each produce evidence
+    that ChatBob may need to explain later.
+    This helper creates a common starting structure so each module can record what happened in a consistent way.
+    """
 
     try:
         payload = {
@@ -631,7 +732,11 @@ def audit_event(
     evidence_level: str = "direct",
     dat_text: str | None = None,
 ) -> Dict[str, Any]:
-    """Append one structured runtime event without interrupting ROBERT flow."""
+    """Add one event to a module audit without interrupting ROBERT.
+    An event is something that happened during a module, such as a filtering step,
+    warning, file creation, model check, or result.
+    ChatBob can later use these events to explain the sequence of what ROBERT did.
+    """
 
     try:
         if not isinstance(audit, dict):
@@ -663,7 +768,12 @@ def audit_set(
     value: Any,
     evidence_level: str = "direct",
 ) -> Dict[str, Any]:
-    """Set one structured value in a module audit section fail-softly."""
+    """Store one named value inside a module audit section.
+    This helper lets the JSON audit record important values in organized sections
+    such as inputs, counts, warnings, model results, or files created.
+    The evidence level marks whether the value came directly from ROBERT
+    or was added as a simple helper summary for ChatBob.
+    """
 
     try:
         if not isinstance(audit, dict):
@@ -693,7 +803,11 @@ def finalize_module_audit(
     output_path: str | Path,
     status: str = "completed",
 ) -> bool:
-    """Finalize and write a module audit JSON in a fail-soft way."""
+    """Finish and write a module audit JSON file.
+    This helper marks the audit as completed, adds an ending timestamp,
+    and writes the JSON file using the fail-soft JSON writer.
+    It gives each module a consistent way to close its evidence record.
+    """
 
     try:
         if not isinstance(audit, dict):
@@ -714,7 +828,12 @@ def write_json_output_audit(
     artifact: str = "dataset_profile.json",
     error: Exception | None = None,
 ) -> bool:
-    """Write a JSON-layer audit record without touching standard ROBERT output files."""
+    """Record whether the extra JSON evidence layer succeeded or failed.
+    This audit is about the ChatBob-facing JSON files only.
+    It records which JSON artifact was attempted, whether it succeeded,
+    and what error occurred if it failed.
+    It must not write messages into standard ROBERT outputs such as DAT, CSV, image, model, or report files.
+    """
 
     event = {
         "timestamp": datetime.now(timezone.utc).isoformat(),
@@ -773,7 +892,14 @@ def build_curate_audit_payload(
     columns_before_curate: int | None,
     columns_after_curate: int | None,
 ) -> Dict[str, Any]:
-    """Build CURATE module audit payload from directly observable values only."""
+    """Build the CURATE audit JSON from values that are directly observable.
+    This helper records the input file, target column, ignored columns,
+    requested discarded columns, before-and-after dataset counts, expected CURATE output files,
+    and fields that are not yet available in structured form.
+    It is intentionally conservative.
+    If ROBERT has not exposed a value in a reliable structured way,
+    the audit marks that value as unavailable rather than guessing.
+    """
 
     src = Path(source_csv)
     dst = Path(destination_dir)

From d054383d172f5975f85bbb16a4ae67e2ead7c9c4 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 05:41:54 -0400
Subject: [PATCH 08/21] Add GENERATE runtime audit JSON capture

---
 robert/generate.py       | 186 +++++++++++++++++++++++++++++++++++++--
 robert/generate_utils.py |  95 ++++++++++++++++++++
 2 files changed, 274 insertions(+), 7 deletions(-)

diff --git a/robert/generate.py b/robert/generate.py
index 192832b..616b5e7 100644
--- a/robert/generate.py
+++ b/robert/generate.py
@@ -89,6 +89,14 @@
 
 import os
 import time
+import glob
+from robert.json_output_for_agent import (
+    init_module_audit,
+    audit_set,
+    audit_event,
+    finalize_module_audit,
+    write_json_output_audit,
+)
 from robert.utils import (
     load_variables, 
     finish_print,
@@ -121,8 +129,47 @@ def __init__(self, **kwargs):
         # load default and user-specified variables
         self.args = load_variables(kwargs, "generate")
 
+        # Initialize GENERATE runtime audit capture (additive and fail-soft).
+        self.args.generate_audit = init_module_audit(
+            module="GENERATE",
+            artifact_type="generate_audit",
+            source_files=[str(self.args.csv_name)],
+            command_line=None,
+        )
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "source_csv", self.args.csv_name)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "target_column", self.args.y)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "names_column", self.args.names)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "ignored_columns", getattr(self.args, "ignore", []))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "discarded_columns_requested", getattr(self.args, "discard", []))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "model_list", list(self.args.model))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "prediction_type", self.args.type)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "seed", self.args.seed)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "error_type", self.args.error_type)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "init_points", self.args.init_points)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "n_iter", self.args.n_iter)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "pfi_filter", self.args.pfi_filter)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "pfi_epochs", self.args.pfi_epochs)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "pfi_threshold", self.args.pfi_threshold)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "pfi_max", self.args.pfi_max)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "test_set", self.args.test_set)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "kfold", self.args.kfold)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "repeat_kfolds", self.args.repeat_kfolds)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "split", self.args.split)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "destination", str(self.args.destination))
+
+        generate_audit_path = self.args.destination.joinpath("generate_audit.json")
+        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+
         # load database, discard user-defined descriptors and perform data checks
         csv_df, _, _ = load_database(self,self.args.csv_name,"generate")
+        initial_desc_count = len([col for col in csv_df.columns if col not in self.args.ignore and col != self.args.y])
+        ignored_desc_count = len([col for col in csv_df.columns if col in self.args.ignore])
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "datapoints_loaded", int(len(csv_df)))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "descriptors_loaded", int(initial_desc_count))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "ignored_descriptors_loaded", int(ignored_desc_count))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "discarded_descriptors_loaded", int(len(getattr(self.args, "discard", []))))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "source_csv_used", self.args.csv_name)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "load_database", "source_csv_role", "initial_source_csv")
 
         # changes type to classification if there are only two different y values
         if self.args.type.lower() == 'reg' and self.args.auto_type:
@@ -137,10 +184,17 @@ def __init__(self, **kwargs):
         self.args.log.write(txt_heatmap)
 
         # scan different ML models
-        self.args.log.write(f'''   o Starting BO-based hyperoptimization using the combined target:
+        bo_target_txt = f'''   o Starting BO-based hyperoptimization using the combined target:
                     \n     1. 50% = {self.args.error_type.upper()} from a {self.args.repeat_kfolds}x repeated {self.args.kfold}-fold CV (interpoplation)
                     \n     2. 50% = {self.args.error_type.upper()} from the bottom or top (worst performing) fold in a sorted {self.args.kfold}-fold CV (extrapolation)
-                    \n''')
+                \n'''
+        self.args.log.write(bo_target_txt)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "number_of_ml_models", len(self.args.model))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "model_list", list(self.args.model))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "error_type", self.args.error_type)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "repeated_kfold_setting", self.args.repeat_kfolds)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "kfold_setting", self.args.kfold)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "model_scan", "bo_target_explanation", bo_target_txt.strip())
 
         for ML_model in self.args.model:
 
@@ -160,7 +214,8 @@ def __init__(self, **kwargs):
             # Store the original csv_name temporarily
             original_csv_name = self.args.csv_name
             
-            if os.path.exists(csv_model_specific):
+            model_specific_found = os.path.exists(csv_model_specific)
+            if model_specific_found:
                 csv_to_load = csv_model_specific
                 # Temporarily update csv_name to the model-specific CSV
                 self.args.csv_name = str(csv_model_specific)
@@ -168,13 +223,56 @@ def __init__(self, **kwargs):
             else:
                 csv_to_load = self.args.csv_name
                 self.args.log.write(f'      x Using general database (model-specific not found): {os.path.basename(self.args.csv_name)}')
+
+            self.args.generate_audit = audit_event(
+                self.args.generate_audit,
+                event_type="model_run_start",
+                payload={
+                    "cycle_number": int(cycle),
+                    "model_name": str(ML_model),
+                    "model_specific_curate_csv_found": bool(model_specific_found),
+                    "model_specific_csv_path_checked": str(csv_model_specific),
+                    "csv_path_used": str(csv_to_load),
+                    "fell_back_to_general_csv": bool(not model_specific_found),
+                },
+                evidence_level="direct",
+            )
             
             # load database, discard user-defined descriptors and perform data checks
             csv_df, csv_X, csv_y = load_database(self,csv_to_load,"generate",print_info=False)
+            descriptor_count_after_load = len([col for col in csv_df.columns if col not in self.args.ignore and col != self.args.y])
+            self.args.generate_audit = audit_event(
+                self.args.generate_audit,
+                event_type="model_csv_loaded",
+                payload={
+                    "model_name": str(ML_model),
+                    "descriptor_count_after_loading_model_csv": int(descriptor_count_after_load),
+                    "source_csv_role": "model_specific_curate_csv" if model_specific_found else "general_csv_fallback",
+                    "source_csv_used": str(csv_to_load),
+                },
+                evidence_level="direct",
+            )
             
 
             # standardizes and separates an external test set
             Xy_data = prepare_sets(self,csv_df,csv_X,csv_y,None,self.args.names,None,None,None,BO_opt=True)
+            train_count = len(Xy_data['y_train']) if 'y_train' in Xy_data else 0
+            test_count = len(Xy_data['test_points']) if 'test_points' in Xy_data else 0
+            total_count = train_count + test_count
+            test_fraction = float(test_count / total_count) if total_count > 0 else 0.0
+            self.args.generate_audit = audit_event(
+                self.args.generate_audit,
+                event_type="prepare_sets",
+                payload={
+                    "model_name": str(ML_model),
+                    "train_count": int(train_count),
+                    "test_count": int(test_count),
+                    "test_fraction": test_fraction,
+                    "descriptor_count": int(len(Xy_data.get('X_descriptors', []))),
+                    "split_method": str(self.args.split),
+                },
+                evidence_level="derived",
+            )
 
             # hyperopt process for ML models
             _ = BO_workflow(self, Xy_data, csv_df, ML_model)
@@ -196,17 +294,91 @@ def __init__(self, **kwargs):
 
         # detects best combinations
         dir_csv = self.args.destination.joinpath(f"Raw_data")
-        _ = detect_best(f'{dir_csv}/No_PFI')
+        best_no_pfi = detect_best(f'{dir_csv}/No_PFI')
+        if best_no_pfi is not None:
+            self.args.generate_audit = audit_event(
+                self.args.generate_audit,
+                event_type="best_model_selection",
+                payload=best_no_pfi,
+                evidence_level="direct",
+            )
 
         # create heatmap plot(s)
-        _ = heatmap_workflow(self,"No_PFI")
+        hm_no_pfi = heatmap_workflow(self,"No_PFI")
+        if hm_no_pfi is not None:
+            self.args.generate_audit = audit_event(
+                self.args.generate_audit,
+                event_type="image_artifact",
+                payload=hm_no_pfi,
+                evidence_level="direct",
+            )
 
         # detect best and create heatmap for PFI models
         if self.args.pfi_filter:
             try: # if no models were found
-                _ = detect_best(f'{dir_csv}/PFI')
-                _ = heatmap_workflow(self,"PFI")
+                best_pfi = detect_best(f'{dir_csv}/PFI')
+                if best_pfi is not None:
+                    self.args.generate_audit = audit_event(
+                        self.args.generate_audit,
+                        event_type="best_model_selection",
+                        payload=best_pfi,
+                        evidence_level="direct",
+                    )
+                hm_pfi = heatmap_workflow(self,"PFI")
+                if hm_pfi is not None:
+                    self.args.generate_audit = audit_event(
+                        self.args.generate_audit,
+                        event_type="image_artifact",
+                        payload=hm_pfi,
+                        evidence_level="direct",
+                    )
             except UnboundLocalError:
                 pass
 
+        raw_no_pfi_paths = sorted(glob.glob(self.args.destination.joinpath("Raw_data/No_PFI/*.csv").as_posix()))
+        raw_pfi_paths = sorted(glob.glob(self.args.destination.joinpath("Raw_data/PFI/*.csv").as_posix()))
+        best_no_pfi_paths = sorted(glob.glob(self.args.destination.joinpath("Best_model/No_PFI/*.csv").as_posix()))
+        best_pfi_paths = sorted(glob.glob(self.args.destination.joinpath("Best_model/PFI/*.csv").as_posix()))
+        heatmap_paths = sorted(glob.glob(self.args.destination.joinpath("Raw_data/Heatmap_ML_models*.png").as_posix()))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "raw_data_no_pfi_csv_paths", raw_no_pfi_paths)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "raw_data_pfi_csv_paths", raw_pfi_paths)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "best_model_no_pfi_paths", best_no_pfi_paths)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "best_model_pfi_paths", best_pfi_paths)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "heatmap_image_paths", heatmap_paths)
+        self.args.generate_audit = audit_set(self.args.generate_audit, "outputs", "generated_audit_path", str(generate_audit_path))
+        self.args.generate_audit = audit_set(self.args.generate_audit, "runtime", "module_runtime_seconds", round(time.time() - start_time, 2))
+
+        try:
+            audit_write_ok = finalize_module_audit(self.args.generate_audit, generate_audit_path, status="completed")
+            if not audit_write_ok:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="GENERATE",
+                    attempted_output_path=generate_audit_path,
+                    attempted=True,
+                    succeeded=False,
+                    artifact="generate_audit.json",
+                    error=RuntimeError("generate_audit_json_write_returned_false"),
+                )
+            else:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="GENERATE",
+                    attempted_output_path=generate_audit_path,
+                    attempted=True,
+                    succeeded=True,
+                    artifact="generate_audit.json",
+                    error=None,
+                )
+        except Exception as json_error:
+            _ = write_json_output_audit(
+                json_audit_path,
+                module="GENERATE",
+                attempted_output_path=generate_audit_path,
+                attempted=True,
+                succeeded=False,
+                artifact="generate_audit.json",
+                error=json_error,
+            )
+
         _ = finish_print(self,start_time,'GENERATE')
diff --git a/robert/generate_utils.py b/robert/generate_utils.py
index 5e3f7a9..bf99b05 100644
--- a/robert/generate_utils.py
+++ b/robert/generate_utils.py
@@ -8,6 +8,7 @@
 import numpy as np
 import glob
 import json
+from robert.json_output_for_agent import audit_event, audit_set
 from robert.utils import (
     load_params,
     PFI_filter,
@@ -34,6 +35,8 @@ def BO_workflow(self, Xy_data, csv_df, ML_model):
                 'names': self.args.names,
                 'X_descriptors': Xy_data['X_descriptors']}
 
+    bo_ran = ML_model.upper() != 'MVL'
+
     if ML_model.upper() != 'MVL':
         bo_data['params'], bo_data[f"combined_{bo_data['error_type']}"] = BO_optimizer(self,bo_data,Xy_data)
         bo_data['params'] = model_adjust_params(self, bo_data['model'], bo_data['params'])
@@ -70,6 +73,36 @@ def BO_workflow(self, Xy_data, csv_df, ML_model):
     bo_data_df = pd.DataFrame([bo_data_to_save])
     _ = bo_data_df.to_csv(f'{params_name}.csv', index = None, header=True)
 
+    if hasattr(self.args, 'generate_audit'):
+        self.args.generate_audit = audit_event(
+            self.args.generate_audit,
+            event_type="bo_workflow",
+            payload={
+                "model": bo_data['model'],
+                "type": bo_data['type'],
+                "error_type": bo_data['error_type'],
+                "kfold": bo_data['kfold'],
+                "repeat_kfolds": bo_data['repeat_kfolds'],
+                "seed": bo_data['seed'],
+                "y": bo_data['y'],
+                "names": bo_data['names'],
+                "descriptor_count": len(bo_data['X_descriptors']),
+                "descriptor_list": bo_data['X_descriptors'],
+                "bo_was_run": bool(bo_ran),
+                "bo_skipped_reason": None if bo_ran else "model_is_mvl",
+                "optimized_parameters": bo_data.get('params', {}),
+                "combined_metric_value": bo_data.get(f"combined_{bo_data['error_type']}", None),
+                "no_pfi_parameter_csv_path": f'{params_name}.csv',
+                "no_pfi_database_csv_path": f'{db_name}.csv',
+                "class_label_mapping": {
+                    "class_0_label": getattr(self.args, 'class_0_label', None),
+                    "class_1_label": getattr(self.args, 'class_1_label', None),
+                },
+                "split_type": self.args.split,
+            },
+            evidence_level="direct",
+        )
+
     return bo_data
 
 
@@ -88,8 +121,10 @@ def PFI_workflow(self, csv_df, ML_model, Xy_data):
     desc_keep = calc_desc_keep(self,Xy_data,PFI_discard_cols)
 
     discard_idx, descriptors_PFI = [],[]
+    fallback_reason = None
     # if no descriptors pass the filter, just choose them based on importance until having the number of descps from desc_keep
     if len(PFI_discard_cols) == len(descp_cols_pfi):
+        fallback_reason = "all_descriptors_below_pfi_threshold_using_desc_keep_fallback"
         PFI_discard_cols = []
 
     for _,column in enumerate(descp_cols_pfi):
@@ -113,6 +148,32 @@ def PFI_workflow(self, csv_df, ML_model, Xy_data):
     # save CSV file
     _ = save_pfi_csv(self,csv_df,name_csv_hyperopt,PFI_dict,Xy_data_PFI,ML_model)
 
+    if hasattr(self.args, 'generate_audit'):
+        pfi_params_csv_path = self.args.destination.joinpath(f"Raw_data/PFI/{ML_model}_PFI.csv")
+        pfi_db_csv_path = self.args.destination.joinpath(f"Raw_data/PFI/{ML_model}_PFI_db.csv")
+        self.args.generate_audit = audit_event(
+            self.args.generate_audit,
+            event_type="pfi_workflow",
+            payload={
+                "pfi_activated": True,
+                "model": str(ML_model),
+                "pfi_threshold": self.args.pfi_threshold,
+                "pfi_max": self.args.pfi_max,
+                "pfi_epochs": self.args.pfi_epochs,
+                "descriptor_count_before_pfi": len(descp_cols_pfi),
+                "descriptors_discarded_by_pfi": PFI_discard_cols,
+                "descriptor_count_discarded": len(PFI_discard_cols),
+                "descriptors_retained_after_pfi": descriptors_PFI,
+                "descriptor_count_after_pfi": len(descriptors_PFI),
+                "desc_keep": int(desc_keep),
+                "fallback_reason": fallback_reason,
+                "combined_metric_after_pfi": PFI_dict.get(f"combined_{PFI_dict['error_type']}", None),
+                "pfi_parameter_csv_path": str(pfi_params_csv_path),
+                "pfi_database_csv_path": str(pfi_db_csv_path),
+            },
+            evidence_level="direct",
+        )
+
 
 def calc_desc_keep(self,Xy_data,PFI_discard_cols):
     '''
@@ -193,12 +254,16 @@ def detect_best(folder):
 
     # detect files
     file_list = glob.glob(f'{folder}/*.csv')
+    candidate_param_csv_files = []
+    candidate_metric_values = {}
     errors = []
     for file in file_list:
         if '_db' not in file:
             results_model = pd.read_csv(f'{file}', encoding='utf-8')
             training_error = results_model[f"combined_{results_model['error_type'][0]}"][0]
             errors.append(training_error)
+            candidate_param_csv_files.append(file)
+            candidate_metric_values[file] = float(training_error)
         else:
             errors.append(np.nan)
     # detect best result and copy files to the Best_model folder
@@ -212,6 +277,20 @@ def detect_best(folder):
     shutil.copyfile(f'{best_name}', f'{best_name}'.replace('Raw_data','Best_model'))
     shutil.copyfile(f'{best_db}', f'{best_db}'.replace('Raw_data','Best_model'))
 
+    return {
+        "folder_scanned": str(folder),
+        "candidate_parameter_csv_files": candidate_param_csv_files,
+        "candidate_metric_values": candidate_metric_values,
+        "error_type": str(results_model['error_type'][0]),
+        "selection_rule": "minimum" if results_model['error_type'][0].lower() in ['mae', 'rmse'] else "maximum",
+        "best_parameter_csv_path": str(best_name),
+        "best_database_csv_path": str(best_db),
+        "copied_destination_parameter_path": str(best_name).replace('Raw_data', 'Best_model'),
+        "copied_destination_database_path": str(best_db).replace('Raw_data', 'Best_model'),
+        "best_metric_value": float(np.nanmin(errors)) if results_model['error_type'][0].lower() in ['mae', 'rmse'] else float(np.nanmax(errors)),
+        "pfi_status": "PFI" if '/PFI' in str(folder).replace('\\', '/') else "No_PFI",
+    }
+
 
 def heatmap_workflow(self,folder_hm):
     """
@@ -244,3 +323,19 @@ def heatmap_workflow(self,folder_hm):
         suffix = 'PFI'
     _ = create_heatmap(self,csv_df,suffix,path_raw)
 
+    title_fig = f'Heatmap ML models {suffix}'
+    name_fig = '_'.join(title_fig.split())
+    image_path = path_raw.joinpath(f'{name_fig}.png')
+
+    return {
+        "plot_type": "heatmap",
+        "pfi_status": "No_PFI" if folder_hm == "No_PFI" else "PFI",
+        "source_folder": str(path_raw.joinpath(folder_hm)),
+        "model_scores_included": {str(k): float(v) for k, v in csv_data.items()},
+        "heatmap_suffix": suffix,
+        "image_path": str(image_path),
+        "image_generated": bool(os.path.exists(image_path)),
+        "fail_soft_reason": None if os.path.exists(image_path) else "heatmap_output_not_detected_after_creation",
+        "short_interpretation": "model-screening heatmap comparing optimized models",
+    }
+

From 4ef0dddc9f80b1f6f1da018dfaec9268ca401dd3 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 05:55:52 -0400
Subject: [PATCH 09/21] Added a small JSON level label so that ChatBob can
 better understand the variable desc_keep, which is a variable built at source
 in the original ROBERT. Here we add a label to the JSON auditing files so
 that the variable can be better understood by ChatBob

---
 robert/generate_utils.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/robert/generate_utils.py b/robert/generate_utils.py
index bf99b05..2c894db 100644
--- a/robert/generate_utils.py
+++ b/robert/generate_utils.py
@@ -166,6 +166,8 @@ def PFI_workflow(self, csv_df, ML_model, Xy_data):
                 "descriptors_retained_after_pfi": descriptors_PFI,
                 "descriptor_count_after_pfi": len(descriptors_PFI),
                 "desc_keep": int(desc_keep),
+                "desc_keep_label": "internal_pfi_keep_limit",
+                "desc_keep_note": "Internal ROBERT variable used during PFI descriptor selection. It is not necessarily the final number of descriptors retained. Use descriptor_count_after_pfi and descriptors_retained_after_pfi for the final PFI result.",
                 "fallback_reason": fallback_reason,
                 "combined_metric_after_pfi": PFI_dict.get(f"combined_{PFI_dict['error_type']}", None),
                 "pfi_parameter_csv_path": str(pfi_params_csv_path),

From a6d84e125789b2e6eef56c2556bf0229a774d1fe Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 10:56:07 -0400
Subject: [PATCH 10/21] Add VERIFY runtime audit JSON capture

---
 robert/verify.py | 272 ++++++++++++++++++++++++++++++++++++++++++++++-
 1 file changed, 271 insertions(+), 1 deletion(-)

diff --git a/robert/verify.py b/robert/verify.py
index ac07ada..ea75014 100644
--- a/robert/verify.py
+++ b/robert/verify.py
@@ -25,6 +25,13 @@
 import time
 import numpy as np
 from statistics import mode
+from robert.json_output_for_agent import (
+    init_module_audit,
+    audit_set,
+    audit_event,
+    finalize_module_audit,
+    write_json_output_audit,
+)
 from robert.utils import (load_variables,
     load_db_n_params,
     load_n_predict,
@@ -56,6 +63,27 @@ def __init__(self, **kwargs):
         # load default and user-specified variables
         self.args = load_variables(kwargs, "verify")
 
+        command_line_value = getattr(self.args, "command_line", None)
+        if not isinstance(command_line_value, str) or command_line_value.strip() == "":
+            command_line_value = None
+
+        self.args.verify_audit = init_module_audit(
+            module="VERIFY",
+            artifact_type="verify_audit",
+            source_files=[str(self.args.params_dir)],
+            command_line=command_line_value,
+        )
+        verify_audit_path = self.args.destination.joinpath("verify_audit.json")
+        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "params_dir", self.args.params_dir)
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "seed", self.args.seed)
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "kfold", self.args.kfold)
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "repeat_kfolds", self.args.repeat_kfolds)
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "destination", str(self.args.destination))
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "thres_test_pass", thres_test_pass)
+        self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "thres_test_unclear", thres_test_unclear)
+
         # if params_dir = '', the program performs the tests for the No_PFI and PFI folders
         if 'GENERATE/Best_model' in self.args.params_dir:
             params_dirs = [f'{self.args.params_dir}/No_PFI',f'{self.args.params_dir}/PFI']
@@ -63,15 +91,90 @@ def __init__(self, **kwargs):
             suffix_titles = ['No_PFI','PFI']
         else:
             params_dirs = [self.args.params_dir]
-            suffix = ['custom']
+            suffixes = ['custom']
+            suffix_titles = ['custom']
 
         for (params_dir,suffix,suffix_title) in zip(params_dirs,suffixes,suffix_titles):
+            is_pfi_filtered = bool(str(suffix_title) == 'PFI')
+            self.args.verify_audit = audit_event(
+                self.args.verify_audit,
+                event_type="verify_branch",
+                payload={
+                    "params_dir_used": str(params_dir),
+                    "suffix": str(suffix),
+                    "suffix_title": str(suffix_title),
+                    "params_dir_exists": bool(os.path.exists(params_dir)),
+                    "pfi_section_active": is_pfi_filtered,
+                    "branch_is_pfi_filtered": is_pfi_filtered,
+                    "workflow_includes_pfi_branch": bool('GENERATE/Best_model' in self.args.params_dir),
+                },
+                evidence_level="direct",
+            )
             if os.path.exists(params_dir):
 
                 _ = print_pfi(self,params_dir)
 
                 # load the Xy databse and model parameters
                 Xy_data, model_data, suffix_title = load_db_n_params(self,params_dir,suffix,suffix_title,"verify",True)
+
+                train_datapoints = None
+                total_datapoints_loaded = None
+                descriptor_list = None
+                accepted_descriptor_count = None
+                ignored_descriptor_count = None
+                discarded_descriptor_count = None
+
+                if isinstance(Xy_data, dict):
+                    if 'X_train' in Xy_data and hasattr(Xy_data['X_train'], 'shape'):
+                        train_datapoints = int(Xy_data['X_train'].shape[0])
+                        if hasattr(Xy_data['X_train'], 'columns'):
+                            descriptor_list = [str(col) for col in Xy_data['X_train'].columns]
+                    elif 'y_train' in Xy_data and hasattr(Xy_data['y_train'], '__len__'):
+                        train_datapoints = int(len(Xy_data['y_train']))
+
+                    if 'X' in Xy_data and hasattr(Xy_data['X'], 'shape'):
+                        total_datapoints_loaded = int(Xy_data['X'].shape[0])
+                    elif 'y' in Xy_data and hasattr(Xy_data['y'], '__len__'):
+                        total_datapoints_loaded = int(len(Xy_data['y']))
+
+                if isinstance(model_data, dict):
+                    if 'X_descriptors' in model_data and model_data['X_descriptors'] is not None:
+                        accepted_descriptor_count = int(len(model_data['X_descriptors']))
+                        if descriptor_list is None:
+                            descriptor_list = [str(col) for col in model_data['X_descriptors']]
+                    if 'X_descriptors_ignored' in model_data and model_data['X_descriptors_ignored'] is not None:
+                        ignored_descriptor_count = int(len(model_data['X_descriptors_ignored']))
+                    if 'X_descriptors_discarded' in model_data and model_data['X_descriptors_discarded'] is not None:
+                        discarded_descriptor_count = int(len(model_data['X_descriptors_discarded']))
+
+                self.args.verify_audit = audit_event(
+                    self.args.verify_audit,
+                    event_type="model_context",
+                    payload={
+                        "params_dir_used": str(params_dir),
+                        "suffix": str(suffix),
+                        "suffix_title": str(suffix_title),
+                        "model_name": str(model_data['model']),
+                        "model_type": str(model_data['type']),
+                        "error_type": str(model_data['error_type']),
+                        "descriptor_count": int(len(model_data['X_descriptors'])),
+                        "y_column": str(model_data['y']),
+                        "names_column": str(model_data['names']),
+                        "kfold": int(model_data['kfold']),
+                        "repeat_kfolds": int(model_data['repeat_kfolds']),
+                        "seed": int(model_data['seed']),
+                        "train_datapoints": train_datapoints,
+                        "total_datapoints_loaded": total_datapoints_loaded,
+                        "accepted_descriptor_count": accepted_descriptor_count,
+                        "ignored_descriptor_count": ignored_descriptor_count,
+                        "discarded_descriptor_count": discarded_descriptor_count,
+                        "descriptor_list": descriptor_list,
+                        "active_descriptor_count": accepted_descriptor_count,
+                        "active_descriptor_list": descriptor_list,
+                        "active_descriptor_source": "model_data['X_descriptors']",
+                    },
+                    evidence_level="direct",
+                )
                 
                 # this dictionary will keep the results of the tests
                 verify_results = {'error_type': model_data['error_type']}
@@ -89,6 +192,28 @@ def __init__(self, **kwargs):
                     verify_results[f'f1_train_sorted_CV'] = [float(f"{val:.2f}") for val in Xy_data[f'f1_train_sorted_CV']]
                     verify_results[f'mcc_train_sorted_CV'] = [float(f"{val:.2f}") for val in Xy_data[f'mcc_train_sorted_CV']]
 
+                self.args.verify_audit = audit_event(
+                    self.args.verify_audit,
+                    event_type="repeated_sorted_cv",
+                    payload={
+                        "params_dir_used": str(params_dir),
+                        "suffix_title": str(suffix_title),
+                        "original_cv_score": verify_results['CV_score'],
+                        "sorted_cv_score": verify_results['sorted_CV_score'],
+                        "sorted_metrics_regression": {
+                            "r2": verify_results.get('r2_train_sorted_CV', None),
+                            "mae": verify_results.get('mae_train_sorted_CV', None),
+                            "rmse": verify_results.get('rmse_train_sorted_CV', None),
+                        },
+                        "sorted_metrics_classification": {
+                            "acc": verify_results.get('acc_train_sorted_CV', None),
+                            "f1": verify_results.get('f1_train_sorted_CV', None),
+                            "mcc": verify_results.get('mcc_train_sorted_CV', None),
+                        },
+                    },
+                    evidence_level="direct",
+                )
+
                 # load the Xy databse and model parameters
                 Xy_data, model_data, suffix_title = load_db_n_params(self,params_dir,suffix,suffix_title,"verify",False)
 
@@ -112,10 +237,64 @@ def __init__(self, **kwargs):
 
                 # plot a bar graph with the results
                 print_ver = plot_metrics(model_data,suffix_title,verify_metrics,verify_results)
+                csv_name = os.path.basename(model_data['model']).split('_db.csv')[0]
+                verify_plot_file = f"{os.getcwd()}/VERIFY/VERIFY_tests_{csv_name}_{suffix_title}.png"
+                self.args.verify_audit = audit_event(
+                    self.args.verify_audit,
+                    event_type="verify_plot",
+                    payload={
+                        "plot_type": "VERIFY flawed-model test plot",
+                        "suffix_title": str(suffix_title),
+                        "image_path": str(verify_plot_file),
+                        "image_generation_completed": bool(os.path.exists(verify_plot_file)),
+                        "short_interpretation": "comparison of original model vs flawed-model VERIFY tests",
+                    },
+                    evidence_level="derived",
+                )
 
                 # print and save results
                 _ = self.print_verify(results_print,verify_results,print_ver,model_data)
 
+        self.args.verify_audit = audit_set(
+            self.args.verify_audit,
+            "runtime",
+            "module_runtime_seconds",
+            round(time.time() - start_time, 2),
+        )
+
+        try:
+            audit_write_ok = finalize_module_audit(self.args.verify_audit, verify_audit_path, status="completed")
+            if not audit_write_ok:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="VERIFY",
+                    attempted_output_path=verify_audit_path,
+                    attempted=True,
+                    succeeded=False,
+                    artifact="verify_audit.json",
+                    error=RuntimeError("verify_audit_json_write_returned_false"),
+                )
+            else:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="VERIFY",
+                    attempted_output_path=verify_audit_path,
+                    attempted=True,
+                    succeeded=True,
+                    artifact="verify_audit.json",
+                    error=None,
+                )
+        except Exception as json_error:
+            _ = write_json_output_audit(
+                json_audit_path,
+                module="VERIFY",
+                attempted_output_path=verify_audit_path,
+                attempted=True,
+                succeeded=False,
+                artifact="verify_audit.json",
+                error=json_error,
+            )
+
         _ = finish_print(self,start_time,'VERIFY')
 
 
@@ -137,6 +316,19 @@ def ymean_test(self,verify_results,Xy_data,model_data):
 
         verify_results['y_mean'] = Xy_ymean[f'{verify_results["error_type"]}_train']
 
+        baseline_prediction = float(Xy_ymean['y_train'].mean()) if model_data['type'].lower() == 'reg' else int(mode(Xy_ymean['y_train']))
+        self.args.verify_audit = audit_event(
+            self.args.verify_audit,
+            event_type="verify_test",
+            payload={
+                "test_name": "y_mean",
+                "baseline_prediction_used": baseline_prediction,
+                "resulting_metric": verify_results['y_mean'],
+                "error_type": verify_results['error_type'],
+            },
+            evidence_level="direct",
+        )
+
         return verify_results
 
 
@@ -152,6 +344,18 @@ def yshuffle_test(self,verify_results,Xy_data,model_data):
 
         verify_results['y_shuffle'] = Xy_yshuffle[f'{verify_results["error_type"]}_train']
 
+        self.args.verify_audit = audit_event(
+            self.args.verify_audit,
+            event_type="verify_test",
+            payload={
+                "test_name": "y_shuffle",
+                "random_seed_used": int(model_data['seed']),
+                "resulting_metric": verify_results['y_shuffle'],
+                "error_type": verify_results['error_type'],
+            },
+            evidence_level="direct",
+        )
+
         return verify_results
 
 
@@ -182,6 +386,18 @@ def onehot_test(self,verify_results,Xy_data,model_data):
 
         Xy_onehot = load_n_predict(self, model_data, Xy_onehot, BO_opt=False)
         verify_results['onehot'] = Xy_onehot[f'{verify_results["error_type"]}_train']
+
+        self.args.verify_audit = audit_event(
+            self.args.verify_audit,
+            event_type="verify_test",
+            payload={
+                "test_name": "onehot",
+                "descriptor_count_tested": int(len(Xy_onehot['X_train'].columns)),
+                "resulting_metric": verify_results['onehot'],
+                "error_type": verify_results['error_type'],
+            },
+            evidence_level="direct",
+        )
         return verify_results
 
 
@@ -244,6 +460,35 @@ def analyze_tests(self,verify_results):
                           'unclear_higher_thres': verify_results['unclear_higher_thres'],
                           'unclear_lower_thres': verify_results['unclear_lower_thres'],
                           }        
+
+        per_test_status = {}
+        for test_ver, result_text in zip(['y_mean', 'y_shuffle', 'onehot'], results_print):
+            if 'FAILED' in result_text:
+                per_test_status[test_ver] = 'FAILED'
+            elif 'UNCLEAR' in result_text:
+                per_test_status[test_ver] = 'UNCLEAR'
+            else:
+                per_test_status[test_ver] = 'PASSED'
+
+        self.args.verify_audit = audit_event(
+            self.args.verify_audit,
+            event_type="analyze_tests",
+            payload={
+                "higher_threshold": verify_results['higher_thres'],
+                "unclear_higher_threshold": verify_results['unclear_higher_thres'],
+                "lower_threshold": verify_results['lower_thres'],
+                "unclear_lower_threshold": verify_results['unclear_lower_thres'],
+                "per_test_status": per_test_status,
+                "per_test_metric": {
+                    "y_mean": verify_results['y_mean'],
+                    "y_shuffle": verify_results['y_shuffle'],
+                    "onehot": verify_results['onehot'],
+                },
+                "scoring_direction": "lower_is_better" if verify_results['error_type'].lower() in ['mae', 'rmse'] else "higher_is_better",
+                "colors": verify_metrics['colors'],
+            },
+            evidence_level="derived",
+        )
         
         return results_print,verify_results,verify_metrics
 
@@ -268,4 +513,29 @@ def print_verify(self,results_print,verify_results,print_ver,model_data):
         elif model_data['type'].lower() == 'clas':
             print_ver += f"\n         - Sorted CV : Accuracy = {verify_results['acc_train_sorted_CV']}, F1 score = {verify_results['f1_train_sorted_CV']}, MCC = {verify_results['mcc_train_sorted_CV']}"
 
+        self.args.verify_audit = audit_event(
+            self.args.verify_audit,
+            event_type="print_verify_summary",
+            payload={
+                "original_cv_metric": verify_results['CV_score'],
+                "y_mean_result": verify_results['y_mean'],
+                "y_shuffle_result": verify_results['y_shuffle'],
+                "onehot_result": verify_results['onehot'],
+                "sorted_cv_metrics": {
+                    "regression": {
+                        "r2": verify_results.get('r2_train_sorted_CV', None),
+                        "mae": verify_results.get('mae_train_sorted_CV', None),
+                        "rmse": verify_results.get('rmse_train_sorted_CV', None),
+                    },
+                    "classification": {
+                        "acc": verify_results.get('acc_train_sorted_CV', None),
+                        "f1": verify_results.get('f1_train_sorted_CV', None),
+                        "mcc": verify_results.get('mcc_train_sorted_CV', None),
+                    },
+                },
+            },
+            evidence_level="direct",
+            dat_text=print_ver,
+        )
+
         self.args.log.write(print_ver)

From 4bbdb885690b69aa8116b31377d053bc37e477aa Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 11:23:16 -0400
Subject: [PATCH 11/21] Update JSON audit task tracking

---
 json-output-for-agent/TASKS.md                | 523 +++++++++++++-----
 .../task_tracker_plain_english.md             |  55 ++
 2 files changed, 433 insertions(+), 145 deletions(-)

diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
index 3fdccd5..4e8dd7d 100644
--- a/json-output-for-agent/TASKS.md
+++ b/json-output-for-agent/TASKS.md
@@ -2,22 +2,86 @@
 
 ## Project Status
 
-Status: Starting new ROBERT core-development branch.
+Status: Active module-native audit implementation.
 
 Goal: Add structured JSON outputs to ROBERT with minimal changes to existing code.
 
+Core principle:
+
+* ROBERT remains the scientific source of truth.
+* JSON files record runtime evidence that ROBERT already creates.
+* JSON writes are additive and fail-soft.
+* Standard ROBERT `.dat`, `.csv`, image, and report behavior should remain unchanged.
+* No ROBERT model logic, descriptor logic, thresholds, scoring logic, prediction logic, plotting logic, or CLI behavior should be changed unless explicitly approved.
+
 ---
 
 ## Current Priority
 
-Implement and validate the first additive JSON artifact in CURATE.
+Continue module-native runtime audit implementation one module at a time.
+
+Completed module-native audit artifacts:
+
+* `CURATE/curate_audit.json`
+* `GENERATE/generate_audit.json`
+* `VERIFY/verify_audit.json`
+
+Current next module:
+
+* `PREDICT/predict_audit.json`
+
+Later modules:
+
+* `AQME/aqme_audit.json`
+* `EVALUATE/evaluate_audit.json`
 
-Also maintain a copy-only timestamped run archive outside ROBERT core behavior.
+Deferred:
 
-Planning update (approved direction):
-- `dataset_profile.json` captures raw incoming dataset facts before ROBERT modifies the data.
-- Each ROBERT module should eventually emit its own module audit JSON artifact.
-- Start by designing CURATE audit JSON pattern, then extend to GENERATE/VERIFY/PREDICT/REPORT.
+* `REPORT/report_audit.json` or a run-level report audit.
+* REPORT should be revisited after the upstream evidence-producing modules are stable.
+
+---
+
+## Validation Standard for Each Module
+
+For each module-native audit artifact, confirm:
+
+* [ ] Standard `.dat` output is unchanged except timestamp/runtime.
+* [ ] Audit JSON opens as valid JSON.
+* [ ] Module `json_output_audit.json` records successful write.
+* [ ] JSON-layer text does not appear in standard `.dat` output.
+* [ ] Git diff shows additive audit capture only.
+* [ ] No ROBERT thresholds changed.
+* [ ] No ROBERT scoring logic changed.
+* [ ] No ROBERT descriptor logic changed.
+* [ ] No ROBERT model-selection logic changed.
+* [ ] No ROBERT prediction logic changed.
+* [ ] No ROBERT plotting behavior changed.
+* [ ] No ROBERT CLI behavior changed.
+
+---
+
+## Module-Native Audit Status
+
+This section tracks JSON files written during the ROBERT module run, not archive-side manifests created after copying outputs.
+
+| Module   | Audit artifact                                       | Status          | Validation status | Notes                                                                                                                                   |
+| -------- | ---------------------------------------------------- | --------------- | ----------------- | --------------------------------------------------------------------------------------------------------------------------------------- |
+| CURATE   | `CURATE/curate_audit.json`                           | Implemented     | Validated         | Captures CURATE runtime evidence and curated-output metadata.                                                                           |
+| GENERATE | `GENERATE/generate_audit.json`                       | Implemented     | Validated         | Captures model generation, BO, PFI, best-model selection, outputs, and heatmap artifacts.                                               |
+| VERIFY   | `VERIFY/verify_audit.json`                           | Implemented     | Validated         | Captures VERIFY branch context, model context, y-mean, y-shuffle, one-hot tests, thresholds, pass/fail status, plots, and summary text. |
+| PREDICT  | `PREDICT/predict_audit.json`                         | Not implemented | Not validated     | Next module.                                                                                                                            |
+| AQME     | `AQME/aqme_audit.json`                               | Not implemented | Not validated     | Later module.                                                                                                                           |
+| EVALUATE | `EVALUATE/evaluate_audit.json`                       | Not implemented | Not validated     | Later module.                                                                                                                           |
+| REPORT   | `REPORT/report_audit.json` or run-level report audit | Deferred        | Not validated     | Revisit after upstream module audits are stable.                                                                                        |
+
+Notes:
+
+* Archive manifests and `run_summary.json` are copy-side artifacts.
+* Module-native audits are runtime evidence artifacts.
+* Both are useful, but they answer different questions.
+* Archive manifests tell us what files were produced and copied.
+* Module-native audits tell us what ROBERT knew while it was running.
 
 ---
 
@@ -25,78 +89,88 @@ Planning update (approved direction):
 
 ### To Do
 
-- [x] Identify where CURATE writes output files.
-- [x] Identify where GENERATE writes output files.
-- [x] Identify where VERIFY writes output files.
-- [x] Identify where PREDICT writes output files.
-- [x] Identify where REPORT writes the PDF report.
-- [x] Identify where `.dat` files are created.
-- [x] Identify where images are created.
-- [x] Identify where the ROBERT score is calculated.
-- [x] Identify which values are already available in memory before being written to files.
-- [x] Identify the smallest safe places to call JSON helper functions.
+* [x] Identify where CURATE writes output files.
+* [x] Identify where GENERATE writes output files.
+* [x] Identify where VERIFY writes output files.
+* [x] Identify where PREDICT writes output files.
+* [x] Identify where REPORT writes the PDF report.
+* [x] Identify where `.dat` files are created.
+* [x] Identify where images are created.
+* [x] Identify where the ROBERT score is calculated.
+* [x] Identify which values are already available in memory before being written to files.
+* [x] Identify the smallest safe places to call JSON helper functions.
 
 ### Done
 
-- [x] Output map inspection completed (2026-05-27).
-- [x] Created `json-output-for-agent/output_map.md` with:
-	- module-by-module output write map,
-	- `.dat` file creation map,
-	- plot/image output map,
-	- ROBERT score/report flow map,
-	- safest future JSON insertion points,
-	- risks and first implementation proposal.
+* [x] Output map inspection completed on 2026-05-27.
+* [x] Created `json-output-for-agent/output_map.md` with:
+
+  * module-by-module output write map,
+  * `.dat` file creation map,
+  * plot/image output map,
+  * ROBERT score/report flow map,
+  * safest future JSON insertion points,
+  * risks and first implementation proposal.
 
 ---
 
-## Phase 1.5 — Incoming Dataset Profile JSON (First Artifact)
+## Phase 1.5 — Incoming Dataset Profile JSON
 
-This phase adds one JSON artifact that profiles observable facts from the incoming dataset.
+This phase added one JSON artifact that profiles observable facts from the incoming dataset before ROBERT modifies the data.
 
 ### To Do
 
-- [x] Confirm insertion point in curate.__init__ (between load_variables and load_database).
-- [x] Confirm helper file location: robert/json_output_for_agent.py.
-- [x] Confirm JSON output location: CURATE/dataset_profile.json.
-- [x] Enforce standard ROBERT output protection rule for JSON layer.
-- [x] Implement profile_input_dataset helper function.
-- [x] Implement dataset profile measurement helper functions.
-- [x] Implement safe JSON writing helper function.
-- [x] Implement JSON output audit helper function.
-- [x] Add single JSON helper call in curate.__init__.
-- [x] Confirm CURATE/dataset_profile.json is created.
-- [x] Confirm CURATE still completes when JSON write fails.
-- [x] Confirm JSON status is written only to CURATE/json_output_audit.json.
-- [x] Confirm CURATE/CURATE_data.dat contains no JSON-layer status messages.
-- [x] Update task tracker.
+* [x] Confirm insertion point in `curate.__init__`.
+* [x] Confirm helper file location: `robert/json_output_for_agent.py`.
+* [x] Confirm JSON output location: `CURATE/dataset_profile.json`.
+* [x] Enforce standard ROBERT output protection rule for JSON layer.
+* [x] Implement `profile_input_dataset` helper function.
+* [x] Implement dataset profile measurement helper functions.
+* [x] Implement safe JSON writing helper function.
+* [x] Implement JSON output audit helper function.
+* [x] Add single JSON helper call in `curate.__init__`.
+* [x] Confirm `CURATE/dataset_profile.json` is created.
+* [x] Confirm CURATE still completes when JSON write fails.
+* [x] Confirm JSON status is written only to `CURATE/json_output_audit.json`.
+* [x] Confirm `CURATE/CURATE_data.dat` contains no JSON-layer status messages.
 
 ### Done
 
-- [x] Implemented robert/json_output_for_agent.py (2026-05-28).
-- [x] Added fail-soft hook in robert/curate.py (2026-05-28).
-- [x] Validated baseline run creates CURATE/dataset_profile.json.
-- [x] Injected simulated JSON failure and confirmed standard CURATE outputs still complete.
-- [x] Removed JSON-layer writes to standard CURATE logger output.
-- [x] Added CURATE/json_output_audit.json as the only JSON-layer status channel.
+* [x] Implemented `robert/json_output_for_agent.py`.
+* [x] Added fail-soft hook in `robert/curate.py`.
+* [x] Validated baseline run creates `CURATE/dataset_profile.json`.
+* [x] Injected simulated JSON failure and confirmed standard CURATE outputs still complete.
+* [x] Removed JSON-layer writes to standard CURATE logger output.
+* [x] Added `CURATE/json_output_audit.json` as the only JSON-layer status channel.
 
 ---
 
-## Phase 2 — Design JSON Structure
+## Phase 2 — JSON Structure and Schema Notes
 
 ### To Do
 
-- [ ] Decide final project folder name.
-- [ ] Decide final helper file location.
-- [ ] Decide whether JSON export is always on or controlled by an option.
-- [ ] Draft module summary JSON schema.
-- [ ] Draft run-level JSON schema.
-- [ ] Draft file manifest JSON schema.
-- [ ] Decide how to label direct ROBERT values vs derived helper values.
-- [ ] Decide how timestamps should be formatted.
+* [ ] Decide final project folder name.
+* [ ] Decide whether JSON export is always on or controlled by an option.
+* [ ] Draft stable module-audit JSON schema after more modules are implemented.
+* [ ] Draft stable run-level JSON schema after module-native audits are better understood.
+* [ ] Decide how much full-value data should be included versus summarized.
+* [ ] Decide long-term naming conventions for direct ROBERT values and JSON-only explanatory aliases.
+* [ ] Decide whether timestamps should always use UTC.
+* [ ] Decide whether module-native audit artifacts should eventually be indexed by a run-level context file.
 
 ### Done
 
-- [ ] Not started.
+* [x] Experimental schema notes started in `json_schema_notes.md`.
+* [x] Current schema version marked as experimental: `schema_version: 0.1`.
+* [x] Pattern established:
+
+  * module name,
+  * artifact type,
+  * status,
+  * input/settings section,
+  * event stream,
+  * runtime section,
+  * JSON-layer write status in `json_output_audit.json`.
 
 ---
 
@@ -104,148 +178,305 @@ This phase adds one JSON artifact that profiles observable facts from the incomi
 
 ### To Do
 
-- [x] Create `robert/json_output_for_agent.py`.
-- [x] Add safe JSON writing helper.
-- [x] Add JSON-safe conversion helper for common Python, NumPy, pandas, and pathlib objects.
-- [x] Add file manifest helper.
-- [x] Add module summary helper.
-- [x] Add run-level summary helper.
-- [ ] Add plain-English comments to helper functions.
-- [ ] Add simple tests for helper functions.
+* [x] Create `robert/json_output_for_agent.py`.
+* [x] Add safe JSON writing helper.
+* [x] Add JSON-safe conversion helper for common Python, NumPy, pandas, and pathlib objects.
+* [x] Add file manifest helper.
+* [x] Add module summary helper.
+* [x] Add run-level summary helper.
+* [x] Add module audit helper pattern:
+
+  * `init_module_audit`
+  * `audit_set`
+  * `audit_event`
+  * `finalize_module_audit`
+  * `write_json_output_audit`
+* [ ] Add plain-English comments to helper functions where needed.
+* [ ] Add simple tests for helper functions.
+
+### Done
+
+* [x] Core dataset-profile helper implemented.
+* [x] Archive manifest and run summary helpers implemented.
+* [x] Module-native audit helper pattern implemented and reused across CURATE, GENERATE, and VERIFY.
+
+---
+
+## Phase 4 — CURATE Module-Native Audit
+
+### To Do
+
+* [x] Choose CURATE as first module-native audit target.
+* [x] Propose exact files and functions to change.
+* [x] Wait for user approval.
+* [x] Implement `CURATE/curate_audit.json`.
+* [x] Confirm existing ROBERT CURATE output is unchanged.
+* [x] Confirm audit JSON output is created.
+* [x] Confirm JSON output audit is created.
+* [x] Confirm no JSON text appears in `CURATE/CURATE_data.dat`.
 
 ### Done
 
-- [x] Core dataset-profile helper implemented.
-- [x] Archive manifest and run summary helpers implemented.
+* [x] `CURATE/curate_audit.json` implemented.
+* [x] CURATE runtime evidence captured.
+* [x] CURATE JSON write status isolated to `CURATE/json_output_audit.json`.
+* [x] CURATE validation completed.
+* [x] CURATE fault-injection validation completed for audit write failure.
 
 ---
 
-## Phase 4 — Add First Module JSON Output
+## Phase 5 — GENERATE Module-Native Audit
 
 ### To Do
 
-- [x] Choose first module to instrument.
-- [x] Propose exact files and functions to change.
-- [x] Wait for user approval.
-- [x] Add minimal helper call.
-- [x] Confirm existing ROBERT output is unchanged.
-- [x] Confirm JSON output is created.
-- [x] Update task tracker.
+* [x] Propose implementation plan for GENERATE audit.
+* [x] Wait for user approval.
+* [x] Implement `GENERATE/generate_audit.json`.
+* [x] Capture inputs and model-scan context.
+* [x] Capture BO workflow evidence.
+* [x] Capture PFI workflow evidence.
+* [x] Capture best-model selection evidence.
+* [x] Capture heatmap/image artifact metadata.
+* [x] Capture outputs and runtime.
+* [x] Confirm existing `GENERATE_data.dat` is unchanged except timestamp/runtime and non-scientific formatting differences.
+* [x] Confirm key CSV outputs are unchanged.
+* [x] Confirm audit JSON validates.
+* [x] Confirm JSON output audit validates.
+* [x] Confirm no JSON text appears in `GENERATE/GENERATE_data.dat`.
 
 ### Done
 
-- [x] First module instrumented: CURATE incoming dataset profile.
+* [x] `GENERATE/generate_audit.json` implemented.
+* [x] `GENERATE/json_output_audit.json` implemented for audit-write status.
+* [x] Standard GENERATE behavior validated against accepted baseline.
+* [x] GENERATE audit captures:
+
+  * input settings,
+  * model list,
+  * model-specific CURATE file use,
+  * BO workflow,
+  * optimized parameters,
+  * PFI descriptor filtering,
+  * best-model selection,
+  * heatmap artifact metadata,
+  * output file paths,
+  * runtime.
 
 ---
 
-## Phase 5 — Extend Across ROBERT Pipeline
+## Phase 6 — VERIFY Module-Native Audit
 
 ### To Do
 
-- [x] Add CURATE JSON summary.
-- [x] Add GENERATE JSON summary.
-- [x] Add VERIFY JSON summary.
-- [x] Add PREDICT JSON summary.
-- [x] Add REPORT JSON summary.
-- [ ] Add run-level context JSON if appropriate.
-- [x] Add generated file manifest.
+* [x] Propose implementation plan for VERIFY audit.
+* [x] Wait for user approval.
+* [x] Implement `VERIFY/verify_audit.json`.
+* [x] Capture inputs and threshold constants.
+* [x] Capture No_PFI and PFI branch context.
+* [x] Capture model context.
+* [x] Capture y-mean test evidence.
+* [x] Capture y-shuffle test evidence.
+* [x] Capture one-hot test evidence.
+* [x] Capture threshold/status analysis.
+* [x] Capture VERIFY plot artifact metadata.
+* [x] Capture final `.dat` summary preview.
+* [x] Add JSON-only explanatory descriptor fields where useful.
+* [x] Confirm existing `VERIFY_data.dat` is unchanged except timestamp/runtime.
+* [x] Confirm audit JSON validates.
+* [x] Confirm JSON output audit validates.
+* [x] Confirm no JSON text appears in `VERIFY/VERIFY_data.dat`.
 
 ### Done
 
-- [x] Wrapper-side archive manifests implemented for CURATE/GENERATE/VERIFY/PREDICT/REPORT (plus AQME/EVALUATE when present).
-- [x] Wrapper-side run-level `run_summary.json` implemented.
-- [ ] Module-native write-time hooks are not implemented yet (deferred to keep low complexity and minimal behavior risk).
+* [x] `VERIFY/verify_audit.json` implemented.
+* [x] `VERIFY/json_output_audit.json` implemented for audit-write status.
+* [x] Standard VERIFY behavior validated against accepted baseline.
+* [x] VERIFY audit captures:
+
+  * branch context,
+  * model context,
+  * active descriptor evidence,
+  * cross-validation and sorted-CV metrics,
+  * y-mean test,
+  * y-shuffle test,
+  * one-hot test,
+  * thresholds,
+  * PASS/UNCLEAR/FAILED status,
+  * plot artifact metadata,
+  * final summary text preview,
+  * runtime.
+* [x] Confirmed descriptor-related JSON fields are explanatory JSON metadata only and do not rename or change original ROBERT variables.
 
 ---
 
-## Phase 5.5 — Module Audit Pattern Design (No Hook Implementation Yet)
+## Phase 7 — PREDICT Module-Native Audit
 
 ### To Do
 
-- [x] Confirm long-term pattern for module-native audits.
-- [x] Draft proposal for `CURATE/curate_audit.json` (schema + insertion strategy + risks + test plan).
-- [x] User approval of minimal implementation plan for CURATE audit hook.
-- [x] Implement CURATE audit hook only after approval.
+* [ ] Inspect current `predict.py` and `predict_utils.py` insertion points.
+* [ ] Propose implementation plan before coding.
+* [ ] Wait for user approval.
+* [ ] Implement `PREDICT/predict_audit.json`.
+* [ ] Capture input settings and model/source context.
+* [ ] Capture prediction CSV output metadata.
+* [ ] Capture prediction summary metrics.
+* [ ] Capture train/validation/test/external prediction evidence when available.
+* [ ] Capture uncertainty or variability evidence when available.
+* [ ] Capture SHAP artifact metadata when available.
+* [ ] Capture PFI artifact metadata when available.
+* [ ] Capture outlier evidence when available.
+* [ ] Capture y-distribution artifact metadata when available.
+* [ ] Capture Pearson heatmap metadata when available.
+* [ ] Capture generated plot/image paths.
+* [ ] Capture final `.dat` summary preview if useful.
+* [ ] Confirm existing `PREDICT_data.dat` is unchanged except timestamp/runtime.
+* [ ] Confirm prediction CSV outputs are unchanged.
+* [ ] Confirm image outputs are unchanged or only differ by normal timestamp/rendering metadata.
+* [ ] Confirm audit JSON validates.
+* [ ] Confirm JSON output audit validates.
+* [ ] Confirm no JSON text appears in `PREDICT/PREDICT_data.dat`.
 
 ### Done
 
-- [x] Design-only proposal prepared (2026-06-08).
-- [x] `CURATE/curate_audit.json` hook implemented with fail-soft behavior and JSON-only audit status (2026-06-08).
+* [ ] Not started.
 
 ---
 
-## Phase 6 — Validate
+## Phase 8 — AQME Module-Native Audit
 
 ### To Do
 
-- [x] Run a simple regression example.
-- [x] Run a simple classification example.
-- [x] Confirm normal ROBERT outputs still appear.
-- [x] Confirm JSON files are valid.
-- [x] Confirm JSON files contain expected fields.
-- [x] Confirm no JSON-layer status text in standard `.dat` files.
-- [x] Confirm timestamped archive copy behavior is copy-only.
-- [x] Test behavior when expected files are missing.
-- [x] Test behavior when JSON writing fails or is unavailable.
+* [ ] Inspect current `aqme.py` insertion points.
+* [ ] Propose implementation plan before coding.
+* [ ] Wait for user approval.
+* [ ] Implement `AQME/aqme_audit.json`.
+* [ ] Capture input settings.
+* [ ] Capture descriptor-generation provenance where available.
+* [ ] Capture output file metadata.
+* [ ] Capture any generated `.dat` summary preview if useful.
+* [ ] Confirm existing AQME outputs are unchanged.
+* [ ] Confirm audit JSON validates.
+* [ ] Confirm JSON output audit validates.
+* [ ] Confirm no JSON text appears in standard AQME outputs.
 
 ### Done
 
-- [x] Manual fault-injection validation completed for JSON write failure in CURATE.
-- [x] Regression wrapper validation completed with `databases/Regression/AQME-ROBERT_A_predict_solubility.csv` (2026-06-08).
-- [x] Classification wrapper validation completed with `databases/Clasification/F_predict_outcome.csv` (2026-06-08).
-- [x] Required JSON top-level fields validated for `dataset_profile.json`, `json_output_audit.json`, and archive `run_summary.json`.
-- [x] Missing-module manifest behavior confirmed (`module_dir_exists=false`, `file_count=0`).
-- [ ] REPORT PDF generation currently blocked by missing WeasyPrint system libraries in the validation environment.
-- [x] CURATE-only regression validation confirmed `curate_audit.json` creation and required top-level fields.
-- [x] CURATE-only classification validation confirmed `curate_audit.json` creation and required top-level fields.
-- [x] Confirmed no JSON-layer status text in `CURATE/CURATE_data.dat` after `curate_audit.json` implementation.
+* [ ] Not started.
 
 ---
 
-## Phase 7 — Documentation
+## Phase 9 — EVALUATE Module-Native Audit
 
 ### To Do
 
-- [x] Document what JSON files are created.
-- [x] Document where JSON files are saved.
-- [x] Document what each top-level field means.
-- [x] Document whether the JSON schema is experimental.
-- [x] Add a short plain-English explanation for chemists.
-- [x] Update `task_tracker_plain_english.md`.
+* [ ] Inspect current `evaluate.py` insertion points.
+* [ ] Propose implementation plan before coding.
+* [ ] Wait for user approval.
+* [ ] Implement `EVALUATE/evaluate_audit.json`.
+* [ ] Capture input settings.
+* [ ] Capture model evaluation context.
+* [ ] Capture model parameter/output metadata.
+* [ ] Capture evaluation metrics where available.
+* [ ] Confirm existing EVALUATE outputs are unchanged.
+* [ ] Confirm audit JSON validates.
+* [ ] Confirm JSON output audit validates.
+* [ ] Confirm no JSON text appears in standard EVALUATE outputs.
+
+### Done
+
+* [ ] Not started.
+
+---
 
-### Notes
+## Phase 10 — REPORT and Run-Level Context
 
-- `databases/` is currently treated as temporary protected source-data for JSON-output validation.
-- Follow-up TODO remains open: decide whether `databases/` should stay, move to `tests/fixtures/`, or be removed after formal JSON unit tests are added.
+### To Do
+
+* [ ] Revisit REPORT only after upstream module-native audits are stable.
+* [ ] Decide whether REPORT needs its own `REPORT/report_audit.json`.
+* [ ] Decide whether a run-level context JSON can replace some fragile report parsing.
+* [ ] Investigate current REPORT PDF/report parser failure separately.
+* [ ] Confirm required WeasyPrint/system-library environment for PDF generation if PDF validation is needed.
+* [ ] Decide whether REPORT should consume module-native JSON audits in a future design.
 
 ### Done
 
-- [x] Validation and schema documentation updated (2026-06-08).
+* [ ] REPORT module-native audit not started.
+* [ ] Current REPORT issue identified as separate from CURATE, GENERATE, and VERIFY audit validation.
 
 ---
 
-## Phase 8 — Timestamped Archive Wrapper (Copy-Only)
+## Phase 11 — Timestamped Archive Wrapper
 
 Goal:
-- Keep normal ROBERT root outputs unchanged.
-- Duplicate generated outputs into a timestamped project archive folder.
+
+* Keep normal ROBERT root outputs unchanged.
+* Duplicate generated outputs into a timestamped project archive folder.
 
 ### To Do
 
-- [x] Confirm feasibility outside ROBERT core.
-- [x] Implement wrapper script in project folder.
-- [x] Ensure wrapper runs ROBERT in normal root mode.
-- [x] Ensure wrapper copies outputs (including JSON artifacts) to timestamped run folder.
-- [x] Generate per-module JSON manifests from the copied run artifacts.
-- [x] Generate run-level `run_summary.json` in the archive.
-- [x] Document explicit copy-only rule in AGENTS and project rules docs.
-- [x] Validate on one full run and inspect copied archive contents.
+* [x] Confirm feasibility outside ROBERT core.
+* [x] Implement wrapper script in project folder.
+* [x] Ensure wrapper runs ROBERT in normal root mode.
+* [x] Ensure wrapper copies outputs into timestamped run folder.
+* [x] Generate per-module JSON manifests from copied run artifacts.
+* [x] Generate run-level `run_summary.json` in the archive.
+* [x] Document explicit copy-only rule in AGENTS and project rules docs.
+* [x] Validate on full runs and inspect copied archive contents.
+* [ ] Decide long-term role of archive manifests now that module-native audits are being implemented.
 
 ### Done
 
-- [x] Added wrapper script: `json-output-for-agent/scripts/run_robert_timestamped.py`.
-- [x] Added policy language that standard output paths remain unchanged and archive behavior is copy-only.
-- [x] Added archive-side manifest generation and run summary generation after copy.
+* [x] Added wrapper script: `json-output-for-agent/scripts/run_robert_timestamped.py`.
+* [x] Added policy language that standard output paths remain unchanged and archive behavior is copy-only.
+* [x] Added archive-side manifest generation and run summary generation after copy.
+* [x] Confirmed copy-only behavior.
+
+---
+
+## Phase 12 — Documentation and Tracking
+
+### To Do
+
+* [x] Document what JSON files are created.
+* [x] Document where JSON files are saved.
+* [x] Document what each top-level field means.
+* [x] Document whether the JSON schema is experimental.
+* [x] Add a short plain-English explanation for chemists.
+* [x] Update `task_tracker_plain_english.md`.
+* [x] Update `TASKS.md`.
+* [ ] Update `json_schema_notes.md` to reflect CURATE, GENERATE, and VERIFY implementation status.
+* [ ] Update `output_map.md` to mark implemented module-native hooks.
+* [ ] Update `README.md` to reflect current module-native audit status.
+* [ ] Update `PROJECT_RULES.md` only if process rules change.
+
+### Done
+
+* [x] Initial validation and schema documentation updated on 2026-06-08.
+* [x] `TASKS.md` rewritten to reflect current module-native audit workflow.
+
+---
+
+## Validation Source-Data Policy
+
+For JSON-output validation runs, `databases/` is currently treated as a protected source-data folder.
+
+Rules:
+
+* Do not edit CSV files in `databases/`.
+* Do not move or rename files in `databases/`.
+* Do not overwrite source CSV files.
+* Do not write generated ROBERT outputs into `databases/`.
+
+Generated outputs must remain in normal root output folders and optional copy-only archives.
+
+Open decision:
+
+* Decide whether `databases/` should:
+
+  * remain in the repository,
+  * move to `tests/fixtures/`, or
+  * be removed after formal JSON unit tests are created.
 
 ---
 
@@ -253,10 +484,12 @@ Goal:
 
 Ideas to revisit later:
 
-- UI architecture: Dash, EasyROB, Vercel, Streamlit, or other.
-- Whether JSON export should become an official ROBERT feature.
-- Whether JSON output should be optional or default.
-- Whether a future LLM layer should read only `run_context.json`.
-- Whether images should be copied, referenced, or summarized in JSON.
-- Whether output directories should use a timestamped run ID.
-- Whether multiple ROBERT runs should be indexed by a central run registry.
+* UI architecture: Dash, EasyROB, Vercel, Streamlit, or another approach.
+* Whether JSON export should become an official ROBERT feature.
+* Whether JSON output should be optional or default.
+* Whether future ChatBob should read only module-native audit JSON files, only run-level context JSON, or both.
+* Whether images should be copied, referenced, or summarized in JSON.
+* Whether output directories should use a timestamped run ID.
+* Whether multiple ROBERT runs should be indexed by a central run registry.
+* Whether REPORT should eventually read structured JSON rather than parsing `.dat` files.
+* Whether formal unit tests should replace some manual validation checks.
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
index 667f015..7c4639c 100644
--- a/json-output-for-agent/task_tracker_plain_english.md
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -425,6 +425,61 @@ What remains uncertain:
 Next suggested step:
 - Proceed to next approved module-native audit workstream when ready.
 
+### Entry 010
+
+Date: 2026-06-09
+
+Goal of this step:
+
+* Record progress after implementing module-native runtime audits for CURATE, GENERATE, and VERIFY.
+* Reset the task list so the next workstream is clear before starting PREDICT.
+
+What changed:
+
+* `TASKS.md` was rewritten to reflect the current module-native audit workflow.
+* The task list now separates archive-side manifests from module-native runtime audit JSON files.
+* The task list now identifies PREDICT as the next module to implement.
+* CURATE, GENERATE, and VERIFY are marked as implemented and validated module-native audits.
+
+Files changed:
+
+* `json-output-for-agent/TASKS.md`
+* `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+
+* The previous task list still reflected the early CURATE-first phase of the project.
+* The project has now moved into a module-by-module runtime audit pattern.
+* Updating the tracker now prevents confusion before starting PREDICT.
+
+How this was tested:
+
+* Documentation update only.
+* No ROBERT source code was changed in this step.
+* No ROBERT run was required for this documentation checkpoint.
+
+Confirmed results:
+
+* CURATE runtime audit has been implemented and validated.
+* GENERATE runtime audit has been implemented and validated.
+* VERIFY runtime audit has been implemented and validated.
+* Standard `.dat` behavior was preserved during validation, with differences limited to timestamp/runtime or non-scientific formatting.
+* JSON-layer status remains isolated to `json_output_audit.json`.
+* No original ROBERT scientific variables, thresholds, descriptor logic, model logic, prediction logic, plotting logic, or CLI behavior were intentionally changed.
+
+What remains uncertain:
+
+* PREDICT module-native audit implementation has not started.
+* AQME and EVALUATE module-native audits have not started.
+* REPORT remains deferred and has a separate report-generation/parser issue to revisit later.
+* The long-term role of archive manifests versus module-native audits still needs to be decided.
+
+Next suggested step:
+
+* Commit the documentation checkpoint.
+* Begin PREDICT planning only, with no implementation until the plan is reviewed and approved.
+
+
 ---
 
 ## Template for Future Entries

From 123bc7041b9cef62efcc64a575b011c837a28da7 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 12:57:02 -0400
Subject: [PATCH 12/21] Add PREDICT JSON audit capture

---
 robert/predict.py       | 426 +++++++++++++++++++++++++++++++++++++++-
 robert/predict_utils.py |  23 ++-
 2 files changed, 444 insertions(+), 5 deletions(-)

diff --git a/robert/predict.py b/robert/predict.py
index 8874de4..3272344 100644
--- a/robert/predict.py
+++ b/robert/predict.py
@@ -37,11 +37,19 @@
 
 import os
 import time
+import math
 from robert.predict_utils import (plot_predictions,
     save_predictions,
     print_predict,
     pearson_map_predict
     )
+from robert.json_output_for_agent import (
+    init_module_audit,
+    audit_set,
+    audit_event,
+    finalize_module_audit,
+    write_json_output_audit,
+)
 from robert.utils import (load_variables,
     load_db_n_params,
     load_n_predict,
@@ -70,6 +78,29 @@ def __init__(self, **kwargs):
         # load default and user-specified variables
         self.args = load_variables(kwargs, "predict")
 
+        source_files = [str(self.args.params_dir)]
+        if self.args.csv_test != '':
+            source_files.append(str(self.args.csv_test))
+
+        self.args.predict_audit = init_module_audit(
+            module="PREDICT",
+            artifact_type="predict_audit",
+            source_files=source_files,
+            command_line=getattr(self.args, "command_line", None),
+        )
+        predict_audit_path = self.args.destination.joinpath("predict_audit.json")
+        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "params_dir", self.args.params_dir)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "csv_test", self.args.csv_test)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "t_value", self.args.t_value)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "alpha", self.args.alpha)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "shap_show", self.args.shap_show)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "pfi_show", self.args.pfi_show)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "pfi_epochs", self.args.pfi_epochs)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "names", self.args.names)
+        self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "destination", str(self.args.destination))
+
         # if params_dir = '', the program performs the tests for the No_PFI and PFI folders
         if 'GENERATE/Best_model' in self.args.params_dir:
             params_dirs = [f'{self.args.params_dir}/No_PFI',f'{self.args.params_dir}/PFI']
@@ -77,42 +108,429 @@ def __init__(self, **kwargs):
             suffix_titles = ['No_PFI','PFI']
         else:
             params_dirs = [self.args.params_dir]
-            suffix = ['custom']
+            suffixes = ['custom']
+            suffix_titles = ['custom']
 
         for (params_dir,suffix,suffix_title) in zip(params_dirs,suffixes,suffix_titles):
-            if os.path.exists(params_dir):
+            branch_key = f"{suffix_title}::{params_dir}"
+            params_dir_exists = bool(os.path.exists(params_dir))
+            is_pfi_filtered = bool(str(suffix_title) == 'PFI')
+
+            self.args.predict_audit = audit_event(
+                self.args.predict_audit,
+                event_type="predict_branch",
+                payload={
+                    "branch_key": str(branch_key),
+                    "params_dir_used": str(params_dir),
+                    "suffix": str(suffix),
+                    "suffix_title": str(suffix_title),
+                    "params_dir_exists": params_dir_exists,
+                    "branch_is_pfi_filtered": is_pfi_filtered,
+                    "workflow_includes_pfi_branch": bool('GENERATE/Best_model' in self.args.params_dir),
+                },
+                evidence_level="direct",
+            )
+            if params_dir_exists:
 
                 _ = print_pfi(self,params_dir)
 
                 # load the Xy databse and model parameters
                 Xy_data, model_data, suffix_title = load_db_n_params(self,params_dir,suffix,suffix_title,"verify",True) # module 'verify' since PREDICT follows similar protocols
+
+                active_descriptor_list = [str(desc) for desc in model_data.get('X_descriptors', [])] if isinstance(model_data.get('X_descriptors', []), list) else [str(desc) for desc in model_data.get('X_descriptors', [])]
+                active_descriptor_count = int(len(active_descriptor_list))
+
+                train_datapoints = None
+                test_datapoints = None
+                total_datapoints_loaded = None
+                if 'y_train' in Xy_data:
+                    train_datapoints = int(len(Xy_data['y_train']))
+                elif 'X_train' in Xy_data and hasattr(Xy_data['X_train'], 'shape'):
+                    train_datapoints = int(Xy_data['X_train'].shape[0])
+
+                if 'y_test' in Xy_data:
+                    test_datapoints = int(len(Xy_data['y_test']))
+                elif 'X_test' in Xy_data and hasattr(Xy_data['X_test'], 'shape'):
+                    test_datapoints = int(Xy_data['X_test'].shape[0])
+
+                if 'X' in Xy_data and hasattr(Xy_data['X'], 'shape'):
+                    total_datapoints_loaded = int(Xy_data['X'].shape[0])
+                elif 'y' in Xy_data:
+                    total_datapoints_loaded = int(len(Xy_data['y']))
+
+                external_available = bool(
+                    'y_external' in Xy_data
+                    and hasattr(Xy_data['y_external'], 'isnull')
+                    and not Xy_data['y_external'].isnull().values.any()
+                    and len(Xy_data['y_external']) > 0
+                )
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="model_context",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "params_dir_used": str(params_dir),
+                        "suffix": str(suffix),
+                        "suffix_title": str(suffix_title),
+                        "model_name": str(model_data['model']),
+                        "model_type": str(model_data['type']),
+                        "error_type": str(model_data['error_type']),
+                        "y_column": str(model_data['y']),
+                        "names_column": str(model_data['names']),
+                        "active_descriptor_count": active_descriptor_count,
+                        "active_descriptor_list": active_descriptor_list,
+                        "active_descriptor_source": "model_data['X_descriptors']",
+                        "train_datapoints": train_datapoints,
+                        "test_datapoints": test_datapoints,
+                        "total_datapoints_loaded": total_datapoints_loaded,
+                        "external_test_available": external_available,
+                    },
+                    evidence_level="direct",
+                )
                 
                 # get results from training, test and external test (if any)
                 Xy_data = load_n_predict(self, model_data, Xy_data, BO_opt=False)
 
+                def _mean_safe(values):
+                    if values is None:
+                        return None
+                    try:
+                        if len(values) == 0:
+                            return None
+                        mean_val = sum(values) / len(values)
+                        if isinstance(mean_val, float) and (math.isnan(mean_val) or math.isinf(mean_val)):
+                            return None
+                        return float(mean_val)
+                    except Exception:
+                        return None
+
+                measured_y_range = None
+                if all(key in Xy_data for key in ['pred_min', 'pred_max', 'pred_range']):
+                    measured_y_range = {
+                        "min": float(Xy_data['pred_min']),
+                        "max": float(Xy_data['pred_max']),
+                        "range": float(Xy_data['pred_range']),
+                    }
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="prediction_result_context",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "model_type": str(model_data['type']),
+                        "regression_metrics": {
+                            "cv": {
+                                "r2": Xy_data.get('r2_train', None),
+                                "mae": Xy_data.get('mae_train', None),
+                                "rmse": Xy_data.get('rmse_train', None),
+                            },
+                            "test": {
+                                "r2": Xy_data.get('r2_test', None),
+                                "mae": Xy_data.get('mae_test', None),
+                                "rmse": Xy_data.get('rmse_test', None),
+                            },
+                            "external": {
+                                "r2": Xy_data.get('r2_external', None),
+                                "mae": Xy_data.get('mae_external', None),
+                                "rmse": Xy_data.get('rmse_external', None),
+                            } if external_available else None,
+                        },
+                        "classification_metrics": {
+                            "cv": {
+                                "acc": Xy_data.get('acc_train', None),
+                                "f1": Xy_data.get('f1_train', None),
+                                "mcc": Xy_data.get('mcc_train', None),
+                            },
+                            "test": {
+                                "acc": Xy_data.get('acc_test', None),
+                                "f1": Xy_data.get('f1_test', None),
+                                "mcc": Xy_data.get('mcc_test', None),
+                            },
+                            "external": {
+                                "acc": Xy_data.get('acc_external', None),
+                                "f1": Xy_data.get('f1_external', None),
+                                "mcc": Xy_data.get('mcc_external', None),
+                            } if external_available else None,
+                        },
+                        "prediction_sd_summary": {
+                            "train_mean_sd": _mean_safe(Xy_data.get('y_pred_train_sd', None)),
+                            "test_mean_sd": _mean_safe(Xy_data.get('y_pred_test_sd', None)),
+                            "external_mean_sd": _mean_safe(Xy_data.get('y_pred_external_sd', None)) if external_available else None,
+                        },
+                        "conformal_half_width": Xy_data.get('conformal_half_width', None),
+                        "measured_y_range": measured_y_range,
+                    },
+                    evidence_level="direct",
+                )
+
                 # save predictions for all sets
-                path_n_suffix, name_points, Xy_data = save_predictions(self,Xy_data,model_data,suffix_title)
+                path_n_suffix, name_points, Xy_data, save_metadata = save_predictions(self,Xy_data,model_data,suffix_title)
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="save_predictions",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "metadata": save_metadata,
+                    },
+                    evidence_level="direct",
+                )
 
                 # represent y vs predicted y
                 colors = plot_predictions(self,model_data,Xy_data,path_n_suffix)
 
+                if all(key in Xy_data for key in ['pred_min', 'pred_max', 'pred_range']):
+                    self.args.predict_audit = audit_event(
+                        self.args.predict_audit,
+                        event_type="measured_y_range_post_plot",
+                        payload={
+                            "branch_key": str(branch_key),
+                            "measured_y_range": {
+                                "min": float(Xy_data['pred_min']),
+                                "max": float(Xy_data['pred_max']),
+                                "range": float(Xy_data['pred_range']),
+                            },
+                        },
+                        evidence_level="direct",
+                    )
+                else:
+                    self.args.predict_audit = audit_event(
+                        self.args.predict_audit,
+                        event_type="measured_y_range_post_plot",
+                        payload={
+                            "branch_key": str(branch_key),
+                            "state": "skipped",
+                            "reason": "pred_range_keys_not_available_after_plot_predictions",
+                        },
+                        evidence_level="derived",
+                    )
+
+                base_name = os.path.basename(path_n_suffix)
+                base_dir = os.path.dirname(path_n_suffix)
+                graph_type = 'regression' if model_data['type'].lower() == 'reg' else 'classification'
+                external_plots_applicable = bool(
+                    'y_external' in Xy_data
+                    and hasattr(Xy_data['y_external'], 'isnull')
+                    and not Xy_data['y_external'].isnull().values.any()
+                    and len(Xy_data['y_external']) > 0
+                )
+
+                if graph_type == 'regression':
+                    expected_plots = {
+                        "results": f"{base_dir}/Results_{base_name}.png",
+                        "cv_variability": f"{base_dir}/CV_variability_{base_name}.png",
+                        "external": f"{base_dir}/csv_test/CV_variability_{base_name}_external.png" if external_plots_applicable else None,
+                    }
+                else:
+                    expected_plots = {
+                        "cv_train_valid": f"{base_dir}/CV_train_valid_predict_{base_name}.png",
+                        "test": f"{base_dir}/Results_{base_name}_test.png",
+                        "external": f"{base_dir}/csv_test/Results_{base_name}_external.png" if external_plots_applicable else None,
+                    }
+
+                plot_status = {}
+                for plot_key, plot_path in expected_plots.items():
+                    if plot_path is None:
+                        plot_status[plot_key] = {"path": None, "state": "not_applicable", "exists": False}
+                    else:
+                        exists = bool(os.path.exists(plot_path))
+                        plot_status[plot_key] = {
+                            "path": str(plot_path),
+                            "state": "created" if exists else "skipped",
+                            "exists": exists,
+                        }
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="predict_plots",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "graph_type": graph_type,
+                        "plots": plot_status,
+                    },
+                    evidence_level="derived",
+                )
+
                 # print results
-                _ = print_predict(self,Xy_data,model_data,suffix_title)  
+                print_results_text = print_predict(self,Xy_data,model_data,suffix_title)
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="print_predict_summary",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "model_type": str(model_data['type']),
+                        "cv_metrics": {
+                            "r2": Xy_data.get('r2_train', None),
+                            "mae": Xy_data.get('mae_train', None),
+                            "rmse": Xy_data.get('rmse_train', None),
+                            "acc": Xy_data.get('acc_train', None),
+                            "f1": Xy_data.get('f1_train', None),
+                            "mcc": Xy_data.get('mcc_train', None),
+                        },
+                        "test_metrics": {
+                            "r2": Xy_data.get('r2_test', None),
+                            "mae": Xy_data.get('mae_test', None),
+                            "rmse": Xy_data.get('rmse_test', None),
+                            "acc": Xy_data.get('acc_test', None),
+                            "f1": Xy_data.get('f1_test', None),
+                            "mcc": Xy_data.get('mcc_test', None),
+                        },
+                        "external_metrics": {
+                            "r2": Xy_data.get('r2_external', None),
+                            "mae": Xy_data.get('mae_external', None),
+                            "rmse": Xy_data.get('rmse_external', None),
+                            "acc": Xy_data.get('acc_external', None),
+                            "f1": Xy_data.get('f1_external', None),
+                            "mcc": Xy_data.get('mcc_external', None),
+                        } if external_plots_applicable else None,
+                        "dat_text_preview_deferred": bool(not isinstance(print_results_text, str) or print_results_text == ''),
+                    },
+                    evidence_level="direct",
+                    dat_text=print_results_text if isinstance(print_results_text, str) and print_results_text != '' else None,
+                )
 
                 # SHAP analysis
                 _ = shap_analysis(self,Xy_data,model_data,path_n_suffix)
 
+                shap_path = f"{base_dir}/SHAP_{base_name}.png"
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="shap_artifact",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "path": str(shap_path),
+                        "exists": bool(os.path.exists(shap_path)),
+                        "state": "created" if os.path.exists(shap_path) else "skipped",
+                    },
+                    evidence_level="derived",
+                )
+
                 # PFI analysis
                 _ = PFI_plot(self,Xy_data,model_data,path_n_suffix)
 
+                pfi_path = f"{base_dir}/PFI_{base_name}.png"
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="pfi_artifact",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "path": str(pfi_path),
+                        "exists": bool(os.path.exists(pfi_path)),
+                        "state": "created" if os.path.exists(pfi_path) else "skipped",
+                    },
+                    evidence_level="derived",
+                )
+
                 # create Pearson heatmap
                 _ = pearson_map_predict(self,Xy_data,params_dir)
 
+                pearson_path = None
+                pearson_state = "not_applicable"
+                if str(suffix_title) in ['No_PFI', 'PFI']:
+                    pearson_path = str(self.args.destination.joinpath(f"Pearson_heatmap_{suffix_title}.png"))
+                    pearson_exists = bool(os.path.exists(pearson_path))
+                    pearson_state = "created" if pearson_exists else "skipped"
+                else:
+                    pearson_exists = False
+
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="pearson_artifact",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "path": pearson_path,
+                        "exists": pearson_exists,
+                        "state": pearson_state,
+                    },
+                    evidence_level="derived",
+                )
+
                 # Outlier analysis
                 if model_data['type'].lower() == 'reg':
                     _ = outlier_plot(self,Xy_data,path_n_suffix,name_points,colors)
+                    outlier_path = f"{base_dir}/Outliers_{base_name}.png"
+                    outlier_exists = bool(os.path.exists(outlier_path))
+                    self.args.predict_audit = audit_event(
+                        self.args.predict_audit,
+                        event_type="outlier_artifact",
+                        payload={
+                            "branch_key": str(branch_key),
+                            "path": str(outlier_path),
+                            "exists": outlier_exists,
+                            "state": "created" if outlier_exists else "skipped",
+                        },
+                        evidence_level="derived",
+                    )
+                else:
+                    self.args.predict_audit = audit_event(
+                        self.args.predict_audit,
+                        event_type="outlier_artifact",
+                        payload={
+                            "branch_key": str(branch_key),
+                            "path": None,
+                            "exists": False,
+                            "state": "not_applicable",
+                        },
+                        evidence_level="derived",
+                    )
 
                 # y distribution
                 _ = distribution_plot(self,Xy_data,path_n_suffix,model_data)
 
+                distribution_path = f"{base_dir}/y_distribution_{base_name}.png"
+                distribution_exists = bool(os.path.exists(distribution_path))
+                self.args.predict_audit = audit_event(
+                    self.args.predict_audit,
+                    event_type="distribution_artifact",
+                    payload={
+                        "branch_key": str(branch_key),
+                        "path": str(distribution_path),
+                        "exists": distribution_exists,
+                        "state": "created" if distribution_exists else "skipped",
+                    },
+                    evidence_level="derived",
+                )
+
+        self.args.predict_audit = audit_set(
+            self.args.predict_audit,
+            "runtime",
+            "module_runtime_seconds",
+            round(time.time() - start_time, 2),
+        )
+
+        try:
+            audit_write_ok = finalize_module_audit(self.args.predict_audit, predict_audit_path, status="completed")
+            if not audit_write_ok:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="PREDICT",
+                    attempted_output_path=predict_audit_path,
+                    attempted=True,
+                    succeeded=False,
+                    artifact="predict_audit.json",
+                    error=RuntimeError("predict_audit_json_write_returned_false"),
+                )
+            else:
+                _ = write_json_output_audit(
+                    json_audit_path,
+                    module="PREDICT",
+                    attempted_output_path=predict_audit_path,
+                    attempted=True,
+                    succeeded=True,
+                    artifact="predict_audit.json",
+                    error=None,
+                )
+        except Exception as json_error:
+            _ = write_json_output_audit(
+                json_audit_path,
+                module="PREDICT",
+                attempted_output_path=predict_audit_path,
+                attempted=True,
+                succeeded=False,
+                artifact="predict_audit.json",
+                error=json_error,
+            )
+
         _ = finish_print(self,start_time,'PREDICT')
diff --git a/robert/predict_utils.py b/robert/predict_utils.py
index 3f98898..696df34 100644
--- a/robert/predict_utils.py
+++ b/robert/predict_utils.py
@@ -140,6 +140,19 @@ def save_predictions(self,Xy_data,model_data,suffix_title):
     base_csv_path = f"{Path(os.getcwd()).joinpath(base_csv_name)}"
     path_n_suffix = f'{base_csv_path}'
     _ = df_results.to_csv(f'{base_csv_path}.csv', index = None, header=True)
+
+    save_metadata = {
+        'base_prediction_csv_path': f'{base_csv_path}.csv',
+        'base_prediction_csv_created': bool(os.path.exists(f'{base_csv_path}.csv')),
+        'base_row_count': int(len(df_results)),
+        'base_column_names': [str(col) for col in df_results.columns],
+        'external_csv_path': None,
+        'external_csv_created': False,
+        'external_row_count': None,
+        'external_column_names': None,
+        'external_state': 'not_applicable' if self.args.csv_test == '' else 'skipped',
+        'class_labels_reconverted': bool(reconvert_labels),
+    }
     
     # also save results for performance of individual folds (useful for t-tests and Wilcoxon tests between the folds)
     error1, error2, error3 = get_error_labels(model_data['type'])
@@ -192,6 +205,12 @@ def save_predictions(self,Xy_data,model_data,suffix_title):
         _ = Xy_external.to_csv(name_external, index = None, header=True)
         print_preds += f'\n      -  External set with predicted results: PREDICT/csv_test/{csv_name_external}'
 
+        save_metadata['external_csv_path'] = str(name_external)
+        save_metadata['external_csv_created'] = bool(os.path.exists(name_external))
+        save_metadata['external_row_count'] = int(len(Xy_external))
+        save_metadata['external_column_names'] = [str(col) for col in Xy_external.columns]
+        save_metadata['external_state'] = 'created' if save_metadata['external_csv_created'] else 'skipped'
+
     self.args.log.write(print_preds)
 
     # store the names of the datapoints
@@ -205,7 +224,7 @@ def save_predictions(self,Xy_data,model_data,suffix_title):
             name_points['train'] = df_results[model_data['names']][df_results.Set == 'CV']
             name_points['test'] = df_results[model_data['names']][df_results.Set == 'Test']
 
-    return path_n_suffix, name_points, Xy_data
+    return path_n_suffix, name_points, Xy_data, save_metadata
 
 
 def print_predict(self,Xy_data,model_data,suffix_title):
@@ -260,6 +279,8 @@ def print_predict(self,Xy_data,model_data,suffix_title):
 
     self.args.log.write(print_results)
 
+    return print_results
+
 
 def pearson_map_predict(self,Xy_data,params_dir):
     '''

From 6ad350084c31150c987aebd936f5f9357ee84f99 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 9 Jun 2026 14:41:30 -0400
Subject: [PATCH 13/21] Add REPORT figure provenance JSON

---
 robert/json_output_for_agent.py | 160 ++++++++++++++++++++++++++++++++
 robert/report.py                |  42 +++++++--
 2 files changed, 194 insertions(+), 8 deletions(-)

diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index 455b9de..a3df1f9 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -10,6 +10,7 @@
 
 from __future__ import annotations
 
+import os
 import json
 import hashlib
 from pathlib import Path
@@ -879,6 +880,165 @@ def write_json_output_audit(
         return False
 
 
+def init_report_figure_provenance() -> Dict[str, Any]:
+    """Create the initial payload for REPORT figure provenance capture."""
+
+    return {
+        "schema_version": "1.0",
+        "artifact_type": "figure_provenance",
+        "report_pdf_path": None,
+        "report_pdf_exists": False,
+        "figures": [],
+    }
+
+
+def _infer_report_source_module(path_text: str) -> str:
+    upper_path = path_text.upper().replace("\\", "/")
+    for module in ["CURATE", "GENERATE", "VERIFY", "PREDICT", "AQME"]:
+        if f"/{module}/" in f"/{upper_path}/":
+            return module
+    return "unknown"
+
+
+def _infer_report_branch_key(path_text: str) -> str:
+    upper_path = path_text.upper()
+    if "NO_PFI" in upper_path:
+        return "No_PFI"
+    if "PFI" in upper_path:
+        return "PFI"
+    if "CUSTOM" in upper_path:
+        return "custom"
+    return "unknown"
+
+
+def _infer_report_figure_role(path_text: str) -> str:
+    lower_path = path_text.lower()
+    file_name = Path(path_text).name.lower()
+
+    if "cv_variability" in file_name or "cv_variability" in lower_path:
+        return "cv_variability_plot"
+    if "results_" in file_name or "results_" in lower_path or "cv_variability" in lower_path:
+        return "prediction_plot"
+    if "shap_" in file_name or "/shap_" in lower_path:
+        return "shap_plot"
+    if "pfi_" in file_name or "/pfi_" in lower_path:
+        return "pfi_plot"
+    if "pearson" in file_name or "pearson" in lower_path:
+        return "pearson_map"
+    if "outlier" in file_name or "outlier" in lower_path:
+        return "outlier_plot"
+    if "distribution" in file_name or "distribution" in lower_path:
+        return "distribution_plot"
+    if "heatmap" in file_name or "heatmap" in lower_path:
+        return "model_screening_plot"
+    if "verify_tests" in file_name or "verify_tests" in lower_path:
+        return "verify_plot"
+    return "unknown"
+
+
+def _infer_supporting_json_path(source_module: str) -> str | None:
+    module_to_artifact = {
+        "CURATE": "curate_audit.json",
+        "GENERATE": "generate_audit.json",
+        "VERIFY": "verify_audit.json",
+        "PREDICT": "predict_audit.json",
+        "AQME": "aqme_audit.json",
+    }
+    artifact_name = module_to_artifact.get(source_module)
+    if artifact_name is None:
+        return None
+    return str(Path(os.getcwd()) / source_module / artifact_name)
+
+
+def _infer_supporting_csv_path(path_text: str, source_module: str, branch_key: str) -> str | None:
+    lower_path = path_text.lower().replace("\\", "/")
+    if source_module == "PREDICT" and "/predict/csv_test/" in f"/{lower_path}":
+        csv_test_dir = Path(os.getcwd()) / "PREDICT" / "csv_test"
+        if branch_key == "No_PFI":
+            matches = sorted(csv_test_dir.glob("*_No_PFI.csv"))
+            if len(matches) == 1:
+                return str(matches[0])
+            return None
+        if branch_key == "PFI":
+            matches = sorted(csv_test_dir.glob("*_PFI.csv"))
+            if len(matches) == 1:
+                return str(matches[0])
+            return None
+
+    if source_module == "PREDICT" and "results_" in lower_path:
+        stem = Path(path_text).stem
+        if stem.startswith("Results_"):
+            remaining_stem = stem[len("Results_") :]
+            if remaining_stem:
+                candidate_csv = Path(os.getcwd()) / "PREDICT" / f"{remaining_stem}.csv"
+                if candidate_csv.exists():
+                    return str(candidate_csv)
+
+    return None
+
+
+def infer_report_figure_provenance(figure_path: str | Path, report_section: str | None = None) -> Dict[str, Any]:
+    """Infer conservative provenance for one figure path from path and filename patterns only."""
+
+    path_obj = Path(figure_path)
+    path_text = str(path_obj)
+    source_module = _infer_report_source_module(path_text)
+    branch_key = _infer_report_branch_key(path_text)
+
+    return {
+        "figure_path": path_text,
+        "figure_filename": path_obj.name,
+        "exists": bool(path_obj.exists()),
+        "report_section": report_section,
+        "source_module": source_module,
+        "branch_key": branch_key,
+        "figure_role": _infer_report_figure_role(path_text),
+        "supporting_json_path": _infer_supporting_json_path(source_module),
+        "supporting_csv_path": _infer_supporting_csv_path(path_text, source_module, branch_key),
+    }
+
+
+def add_report_figure_record(
+    provenance_payload: Dict[str, Any],
+    figure_path: str | Path,
+    report_section: str | None = None,
+) -> Dict[str, Any]:
+    """Append one figure provenance record in fail-soft mode."""
+
+    try:
+        if not isinstance(provenance_payload, dict):
+            return provenance_payload
+
+        figures = provenance_payload.get("figures", [])
+        if not isinstance(figures, list):
+            figures = []
+
+        figures.append(infer_report_figure_provenance(figure_path, report_section=report_section))
+        provenance_payload["figures"] = figures
+        return provenance_payload
+    except Exception:
+        return provenance_payload
+
+
+def finalize_report_figure_provenance(
+    provenance_payload: Dict[str, Any],
+    output_path: str | Path,
+    report_pdf_path: str | Path,
+    report_pdf_exists: bool,
+) -> bool:
+    """Finalize and write REPORT figure provenance in fail-soft mode."""
+
+    try:
+        if not isinstance(provenance_payload, dict):
+            return False
+
+        provenance_payload["report_pdf_path"] = str(report_pdf_path)
+        provenance_payload["report_pdf_exists"] = bool(report_pdf_exists)
+        return write_json(provenance_payload, output_path)
+    except Exception:
+        return False
+
+
 # Legacy fallback payload builder; runtime audit capture is preferred when available.
 def build_curate_audit_payload(
     source_csv: str | Path,
diff --git a/robert/report.py b/robert/report.py
index 8a167c0..152b680 100644
--- a/robert/report.py
+++ b/robert/report.py
@@ -28,6 +28,11 @@
 from robert.utils import (load_variables,
     pd_to_dict,
 )
+from robert.json_output_for_agent import (
+    init_report_figure_provenance,
+    add_report_figure_record,
+    finalize_report_figure_provenance,
+)
 from robert.report_utils import (
     get_csv_names,
     get_col_score,
@@ -92,6 +97,7 @@ def __init__(self, **kwargs):
 
         # load default and user-specified variables
         self.args = load_variables(kwargs, "report")
+        self.figure_provenance = init_report_figure_provenance()
 
         eval_only = False
         # if EVALUATE is activated, no PFI models are generated
@@ -178,6 +184,17 @@ def __init__(self, **kwargs):
         else:
             _ = make_report(report_html,HTML)
 
+        report_pdf_path = f'{os.getcwd()}/ROBERT_report.pdf'
+        try:
+            _ = finalize_report_figure_provenance(
+                self.figure_provenance,
+                f'{os.getcwd()}/REPORT/figure_provenance.json',
+                report_pdf_path,
+                os.path.exists(report_pdf_path),
+            )
+        except Exception:
+            pass
+
         # Remove report.css file
         os.remove("report.css")
         
@@ -237,7 +254,7 @@ def print_score(self,dat_files,pred_type,eval_only,spacing_PFI):
         height = 221
         if pred_type == 'clas':
             height += diff_height
-        score_dat += self.print_img('Results',-5,height,'PREDICT',pred_type,eval_only,diff_names=True)
+        score_dat += self.print_img('Results',-5,height,'PREDICT',pred_type,eval_only,diff_names=True,report_section='Section A. ROBERT Score')
 
         for suffix in ['No PFI','PFI']:
             spacing = get_spacing_col(suffix,spacing_PFI)
@@ -578,7 +595,7 @@ def print_adv_anal(self,pred_type,eval_only,spacing_PFI,data_score):
                 height = 223
                 if pred_type == 'clas':
                     height -= 15
-                adv_score_dat += self.print_img('VERIFY_tests',13,height,'VERIFY',pred_type,eval_only)
+                adv_score_dat += self.print_img('VERIFY_tests',13,height,'VERIFY',pred_type,eval_only,report_section='Section B. Advanced Score Analysis')
                 # page break to second page
                 adv_score_dat += '<hr style="height: 0.5px; margin-top: 30px; background-color:LightGray">'
 
@@ -586,7 +603,7 @@ def print_adv_anal(self,pred_type,eval_only,spacing_PFI,data_score):
                 adv_score_dat += section_separator
 
             elif section == 'adv_cv_sd' and pred_type == 'reg':
-                adv_score_dat += self.print_img('CV_variability',10,221,'PREDICT',pred_type,eval_only)
+                adv_score_dat += self.print_img('CV_variability',10,221,'PREDICT',pred_type,eval_only,report_section='Section B. Advanced Score Analysis')
 
             elif section == 'adv_cv_diff' and pred_type == 'clas':
                 adv_score_dat += section_separator
@@ -653,7 +670,7 @@ def print_outliers(self,pred_type,eval_only,spacing_PFI):
             
             # add corresponding images
             height = 217
-            outlier_dat += self.print_img('Outliers',-5,height,'PREDICT',pred_type,eval_only)
+            outlier_dat += self.print_img('Outliers',-5,height,'PREDICT',pred_type,eval_only,report_section='Section E. Outlier Analysis')
 
         # add separator line and page break
         outlier_dat += '<hr style="margin-top: 20px;">'
@@ -673,7 +690,7 @@ def print_y_distrib(self,pred_type,eval_only,spacing_PFI,warnings_dict):
         
         # add corresponding images
         height = 220
-        distrib_dat += self.print_img('y_distribution',-5,height,'PREDICT',pred_type,eval_only)
+        distrib_dat += self.print_img('y_distribution',-5,height,'PREDICT',pred_type,eval_only,report_section='Section C. Distribution of y Values')
 
         columns_y_distrib = []
         # get two columns to combine and print
@@ -752,16 +769,20 @@ def print_features(self,warnings_dict,eval_only,spacing_PFI):
                 pair_list = f'<p style="width: 91%; margin-bottom: {margin_bottom}px; margin-top: {margin_top}px">Pearson maps not created if >30 descriptors.'
                 pair_list += f'{("&nbsp;")*15}'
                 if len(image_pair) == 1:
+                    self.figure_provenance = add_report_figure_record(self.figure_provenance, image_pair[0], report_section='Section D. Feature Importances')
                     pair_list += f'<img src="file:///{image_pair[0]}" style="margin: 0; width: 100%;"/></p>'
                 elif len(image_pair) == 0:
                     pair_list += f'{("&nbsp;")*15}'
                     pair_list += f'Pearson maps not created if >30 descriptors.</p>'
             elif eval_only:
                 if len(image_pair) == 1:
+                    self.figure_provenance = add_report_figure_record(self.figure_provenance, image_pair[0], report_section='Section D. Feature Importances')
                     pair_list = f'<p style="width: 91%; margin-bottom: {margin_bottom}px; margin-top: {margin_top}px"><img src="file:///{image_pair[0]}" style="margin: 0; width: 100%;"/></p>'
                 elif len(image_pair) == 0:
                     pair_list = f'<p style="width: 91%; margin-bottom: {margin_bottom}px;  margin-top: {margin_top}px">Pearson maps not created if >30 descriptors.</p>'
             else:
+                self.figure_provenance = add_report_figure_record(self.figure_provenance, image_pair[0], report_section='Section D. Feature Importances')
+                self.figure_provenance = add_report_figure_record(self.figure_provenance, image_pair[1], report_section='Section D. Feature Importances')
                 pair_list = f'<p style="width: 91%; margin-bottom: {margin_bottom}px; margin-top: {margin_top}px"><img src="file:///{image_pair[0]}" style="margin: 0; width: 100%;"/>'
                 pair_list += f'{("&nbsp;")*22}'
                 pair_list += f'<img src="file:///{image_pair[1]}" style="margin: 0; width: 100%;"/></p>'
@@ -806,7 +827,7 @@ def print_generate(self,pred_type,eval_only):
         # add corresponding images
         if not eval_only:
             height = 236
-            generate_dat += self.print_img('Heatmap',-5,height,'GENERATE',pred_type,eval_only)
+            generate_dat += self.print_img('Heatmap',-5,height,'GENERATE',pred_type,eval_only,report_section='Section F. Model Screening')
 
         generate_dat += '<p style="margin-bottom: 50px;"></p>'
 
@@ -1088,7 +1109,7 @@ def print_predictions(self,pred_type,eval_only,spacing_PFI):
                 prefix_img = 'Results'
                 height += 17
             if len(glob.glob(f'{os.getcwd()}/PREDICT/csv_test/{prefix_img}*.png')) > 0:
-                pred_dat += self.print_img(prefix_img,-5,height,'PREDICT/csv_test',pred_type,eval_only)
+                pred_dat += self.print_img(prefix_img,-5,height,'PREDICT/csv_test',pred_type,eval_only,report_section='Section J. New Predictions')
 
             # add separator line and page break
             pred_dat += '<hr style="margin-top: 20px;">'
@@ -1164,7 +1185,7 @@ def module_lines(self,module,module_data,pred_type='reg',eval_only=False):
         return title_line
 
 
-    def print_img(self,file_name,margin_top,height,module,pred_type,eval_only,test_set=False,diff_names=False):
+    def print_img(self,file_name,margin_top,height,module,pred_type,eval_only,test_set=False,diff_names=False,report_section=None):
         """
         Generates the string that includes couples of images to print
         """
@@ -1188,6 +1209,11 @@ def print_img(self,file_name,margin_top,height,module,pred_type,eval_only,test_s
 
         # keep the ordering (No_PFI in the left, PFI in the right of the PDF)
         results_images = revert_list(results_images)            
+
+        if len(results_images) > 0:
+            self.figure_provenance = add_report_figure_record(self.figure_provenance, results_images[0], report_section=report_section)
+        if not eval_only and len(results_images) > 1:
+            self.figure_provenance = add_report_figure_record(self.figure_provenance, results_images[1], report_section=report_section)
         
         # add the graphs
         width = 100

From 46cf21ae3e713f7cd198404557d4b145a2088da8 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Fri, 12 Jun 2026 12:21:43 -0400
Subject: [PATCH 14/21] Collect ChatBob JSON artifacts in timestamped run JSON
 folder

---
 .../scripts/run_robert_timestamped.py         | 40 +++++++++++++++++--
 robert/curate.py                              |  7 ++--
 robert/generate.py                            |  5 ++-
 robert/json_output_for_agent.py               | 11 +++++
 robert/predict.py                             |  5 ++-
 robert/report.py                              |  3 +-
 robert/verify.py                              |  5 ++-
 7 files changed, 62 insertions(+), 14 deletions(-)

diff --git a/json-output-for-agent/scripts/run_robert_timestamped.py b/json-output-for-agent/scripts/run_robert_timestamped.py
index 0d9655e..f0ab04c 100644
--- a/json-output-for-agent/scripts/run_robert_timestamped.py
+++ b/json-output-for-agent/scripts/run_robert_timestamped.py
@@ -21,7 +21,7 @@
 
 
 PATH_OPTIONS = {"csv_name", "csv_test", "varfile", "params_dir"}
-COPY_DIRS = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE"]
+COPY_DIRS = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE", "JSON"]
 COPY_FILES = ["ROBERT_report.pdf", "report.css", "report_debug.txt"]
 
 
@@ -93,6 +93,22 @@ def _copy_outputs(repo_root: Path, run_dir: Path) -> None:
             shutil.copy2(src, run_dir / name)
 
 
+def _move_json_artifacts(source_dir: Path, json_dir: Path, filenames: List[str]) -> None:
+    for filename in filenames:
+        src = source_dir / filename
+        if not src.exists() or not src.is_file():
+            continue
+        dst = json_dir / filename
+        try:
+            if dst.exists():
+                if dst.is_dir():
+                    shutil.rmtree(dst)
+                else:
+                    dst.unlink()
+            shutil.move(str(src), str(dst))
+        except Exception:
+            pass
+
 def main() -> int:
     parser = argparse.ArgumentParser(
         description=(
@@ -149,6 +165,8 @@ def main() -> int:
     cmd = [known.wrapper_python, "-m", "robert", *normalized_robert_args]
 
     run_dir = _make_run_dir(runs_root, _sanitize_name(label))
+    json_dir = run_dir / "JSON"
+    json_dir.mkdir(parents=True, exist_ok=True)
     if str(repo_root) not in sys.path:
         sys.path.insert(0, str(repo_root))
 
@@ -173,7 +191,7 @@ def main() -> int:
 
     if known.wrapper_dry_run:
         metadata["dry_run"] = True
-        (run_dir / "wrapper_run.json").write_text(json.dumps(metadata, indent=2), encoding="utf-8")
+        (json_dir / "wrapper_run.json").write_text(json.dumps(metadata, indent=2), encoding="utf-8")
         print(f"o Dry run created archive folder: {run_dir}")
         print(f"o Planned command: {' '.join(cmd)}")
         return 0
@@ -184,12 +202,25 @@ def main() -> int:
 
     _copy_outputs(repo_root, run_dir)
     metadata["return_code"] = completed.returncode
-    metadata_path = run_dir / "wrapper_run.json"
+    metadata_path = json_dir / "wrapper_run.json"
     metadata_path.write_text(json.dumps(metadata, indent=2), encoding="utf-8")
 
     if write_archive_manifests is not None and write_json is not None:
         manifest_status = write_archive_manifests(run_dir)
-        _ = write_json(manifest_status, run_dir / "json_output_audit.json")
+        _ = write_json(manifest_status, json_dir / "json_output_audit.json")
+        _move_json_artifacts(
+            run_dir,
+            json_dir,
+            [
+                "CURATE_manifest.json",
+                "GENERATE_manifest.json",
+                "VERIFY_manifest.json",
+                "PREDICT_manifest.json",
+                "REPORT_manifest.json",
+                "AQME_manifest.json",
+                "EVALUATE_manifest.json",
+            ],
+        )
 
     if write_run_summary is not None:
         _ = write_run_summary(
@@ -198,6 +229,7 @@ def main() -> int:
             return_code=completed.returncode,
             wrapper_metadata_path=metadata_path,
         )
+        _move_json_artifacts(run_dir, json_dir, ["run_summary.json"])
 
     print(f"o Copied generated outputs to: {run_dir}")
     return completed.returncode
diff --git a/robert/curate.py b/robert/curate.py
index a43d235..dc5b75f 100644
--- a/robert/curate.py
+++ b/robert/curate.py
@@ -65,6 +65,7 @@
 from robert.json_output_for_agent import (
     audit_event,
     audit_set,
+    agent_json_path,
     finalize_module_audit,
     init_module_audit,
     profile_input_dataset,
@@ -108,9 +109,9 @@ def __init__(self, **kwargs):
 
         # Save a raw-input dataset profile JSON for downstream UI/agent workflows.
         # This is additive and fail-soft: any JSON issue must not affect CURATE outputs.
-        dataset_profile_path = self.args.destination.joinpath("dataset_profile.json")
-        curate_audit_path = self.args.destination.joinpath("curate_audit.json")
-        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+        dataset_profile_path = agent_json_path("dataset_profile.json")
+        curate_audit_path = agent_json_path("curate_audit.json")
+        json_audit_path = agent_json_path("curate_json_output_audit.json")
         try:
             dataset_profile = profile_input_dataset(self.args.csv_name, self.args.y, self.args.ignore)
             json_write_ok = write_json(dataset_profile, dataset_profile_path)
diff --git a/robert/generate.py b/robert/generate.py
index 616b5e7..a6a7f1b 100644
--- a/robert/generate.py
+++ b/robert/generate.py
@@ -95,6 +95,7 @@
     audit_set,
     audit_event,
     finalize_module_audit,
+    agent_json_path,
     write_json_output_audit,
 )
 from robert.utils import (
@@ -157,8 +158,8 @@ def __init__(self, **kwargs):
         self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "split", self.args.split)
         self.args.generate_audit = audit_set(self.args.generate_audit, "inputs", "destination", str(self.args.destination))
 
-        generate_audit_path = self.args.destination.joinpath("generate_audit.json")
-        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+        generate_audit_path = agent_json_path("generate_audit.json")
+        json_audit_path = agent_json_path("generate_json_output_audit.json")
 
         # load database, discard user-defined descriptors and perform data checks
         csv_df, _, _ = load_database(self,self.args.csv_name,"generate")
diff --git a/robert/json_output_for_agent.py b/robert/json_output_for_agent.py
index a3df1f9..e8a7fa6 100644
--- a/robert/json_output_for_agent.py
+++ b/robert/json_output_for_agent.py
@@ -26,6 +26,17 @@
 _DEFAULT_MODULES = ["CURATE", "GENERATE", "VERIFY", "PREDICT", "REPORT", "AQME", "EVALUATE"]
 
 
+def agent_json_path(filename: str) -> Path:
+    """Return a top-level JSON/ path for an agent-facing artifact."""
+
+    output_dir = Path(os.getcwd()) / "JSON"
+    try:
+        output_dir.mkdir(parents=True, exist_ok=True)
+    except Exception:
+        pass
+    return output_dir / filename
+
+
 def _to_unavailable() -> str:
     """Return the standard marker used when ROBERT evidence is not currently captured."""
     return "unavailable"
diff --git a/robert/predict.py b/robert/predict.py
index 3272344..a7882fc 100644
--- a/robert/predict.py
+++ b/robert/predict.py
@@ -48,6 +48,7 @@
     audit_set,
     audit_event,
     finalize_module_audit,
+    agent_json_path,
     write_json_output_audit,
 )
 from robert.utils import (load_variables,
@@ -88,8 +89,8 @@ def __init__(self, **kwargs):
             source_files=source_files,
             command_line=getattr(self.args, "command_line", None),
         )
-        predict_audit_path = self.args.destination.joinpath("predict_audit.json")
-        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+        predict_audit_path = agent_json_path("predict_audit.json")
+        json_audit_path = agent_json_path("predict_json_output_audit.json")
 
         self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "params_dir", self.args.params_dir)
         self.args.predict_audit = audit_set(self.args.predict_audit, "inputs", "csv_test", self.args.csv_test)
diff --git a/robert/report.py b/robert/report.py
index 152b680..3905d2f 100644
--- a/robert/report.py
+++ b/robert/report.py
@@ -29,6 +29,7 @@
     pd_to_dict,
 )
 from robert.json_output_for_agent import (
+    agent_json_path,
     init_report_figure_provenance,
     add_report_figure_record,
     finalize_report_figure_provenance,
@@ -188,7 +189,7 @@ def __init__(self, **kwargs):
         try:
             _ = finalize_report_figure_provenance(
                 self.figure_provenance,
-                f'{os.getcwd()}/REPORT/figure_provenance.json',
+                agent_json_path('report_figure_provenance.json'),
                 report_pdf_path,
                 os.path.exists(report_pdf_path),
             )
diff --git a/robert/verify.py b/robert/verify.py
index ea75014..51f00d3 100644
--- a/robert/verify.py
+++ b/robert/verify.py
@@ -30,6 +30,7 @@
     audit_set,
     audit_event,
     finalize_module_audit,
+    agent_json_path,
     write_json_output_audit,
 )
 from robert.utils import (load_variables,
@@ -73,8 +74,8 @@ def __init__(self, **kwargs):
             source_files=[str(self.args.params_dir)],
             command_line=command_line_value,
         )
-        verify_audit_path = self.args.destination.joinpath("verify_audit.json")
-        json_audit_path = self.args.destination.joinpath("json_output_audit.json")
+        verify_audit_path = agent_json_path("verify_audit.json")
+        json_audit_path = agent_json_path("verify_json_output_audit.json")
 
         self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "params_dir", self.args.params_dir)
         self.args.verify_audit = audit_set(self.args.verify_audit, "inputs", "seed", self.args.seed)

From 5218bf7c00a9527f35305d8d2a163bfcc0f9cb86 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Sat, 4 Jul 2026 20:12:03 -0400
Subject: [PATCH 15/21] Ignore generated ChatBob JSON output folder

---
 .gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.gitignore b/.gitignore
index 778b390..908e293 100644
--- a/.gitignore
+++ b/.gitignore
@@ -147,3 +147,4 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
+JSON/

From 9e43151f3e560d46a2b4020093baeac835579b1c Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Fri, 10 Jul 2026 10:39:17 -0400
Subject: [PATCH 16/21] Ignore generated ChatBob JSON output folder

---
 .gitignore | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index 908e293..e59ab43 100644
--- a/.gitignore
+++ b/.gitignore
@@ -147,4 +147,4 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
-JSON/
+CHATBOB_JSON/

From c4a929c6f9a9570830dacf7b585cdfd2693215a7 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Mon, 13 Jul 2026 13:34:11 -0400
Subject: [PATCH 17/21] added a file to compare ROBERT outputs from ChatBob to
 Original

---
 .gitignore                              |    8 +-
 .vscode/settings.json                   |    4 +-
 comparison/compare_robert_outputs.ipynb | 1243 +++++++++++++++++++++++
 3 files changed, 1253 insertions(+), 2 deletions(-)
 create mode 100644 comparison/compare_robert_outputs.ipynb

diff --git a/.gitignore b/.gitignore
index e59ab43..bae3260 100644
--- a/.gitignore
+++ b/.gitignore
@@ -147,4 +147,10 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
-CHATBOB_JSON/
+
+# Local ROBERT comparison data
+comparison/original_robert/
+comparison/chatbob_robert/
+
+# Locally generated JSON outputs
+JSON/
\ No newline at end of file
diff --git a/.vscode/settings.json b/.vscode/settings.json
index 4b5a294..90d9f89 100644
--- a/.vscode/settings.json
+++ b/.vscode/settings.json
@@ -1,4 +1,6 @@
 {
     "python-envs.defaultEnvManager": "ms-python.python:conda",
-    "python-envs.defaultPackageManager": "ms-python.python:conda"
+    "python-envs.defaultPackageManager": "ms-python.python:conda",
+    "python.defaultInterpreterPath": "/Users/cjcscha/mambaforge/envs/cheminf/bin/python",
+    "python.terminal.activateEnvironment": true
 }
\ No newline at end of file
diff --git a/comparison/compare_robert_outputs.ipynb b/comparison/compare_robert_outputs.ipynb
new file mode 100644
index 0000000..122c98f
--- /dev/null
+++ b/comparison/compare_robert_outputs.ipynb
@@ -0,0 +1,1243 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "ec3fbaf6",
+   "metadata": {},
+   "source": [
+    "# Compare Original ROBERT and ChatBob-Modified ROBERT Outputs\n",
+    "\n",
+    "## Purpose\n",
+    "\n",
+    "This notebook compares the outputs from two completed ROBERT runs:\n",
+    "\n",
+    "1. **Original ROBERT**, an unchanged reference version of ROBERT.\n",
+    "2. **ChatBob ROBERT**, the modified version that adds structured JSON outputs for later use by the ChatBob interface and companion agent.\n",
+    "\n",
+    "The purpose of this comparison is to confirm that the ChatBob-related modifications do not change ROBERT's standard scientific outputs.\n",
+    "\n",
+    "ROBERT remains the scientific source of truth. The JSON layer is intended to record evidence that ROBERT already produces without changing its:\n",
+    "\n",
+    "- data-curation behavior,\n",
+    "- descriptor selection,\n",
+    "- model generation and model selection,\n",
+    "- verification tests,\n",
+    "- predictions,\n",
+    "- scoring,\n",
+    "- standard `.dat` files,\n",
+    "- standard `.csv` files,\n",
+    "- plots, or\n",
+    "- PDF report.\n",
+    "\n",
+    "## Assumptions\n",
+    "\n",
+    "This notebook does **not** run ROBERT itself.\n",
+    "\n",
+    "Before using the notebook, the user must run the same dataset through both versions of ROBERT and place the completed outputs into two separate folders.\n",
+    "\n",
+    "The expected comparison structure is:\n",
+    "\n",
+    "```text\n",
+    "comparison/\n",
+    "├── original_robert/\n",
+    "│   ├── CURATE/\n",
+    "│   ├── GENERATE/\n",
+    "│   ├── VERIFY/\n",
+    "│   ├── PREDICT/\n",
+    "│   └── ROBERT_report.pdf\n",
+    "│\n",
+    "├── chatbob_robert/\n",
+    "│   ├── CURATE/\n",
+    "│   ├── GENERATE/\n",
+    "│   ├── VERIFY/\n",
+    "│   ├── PREDICT/\n",
+    "│   ├── ROBERT_report.pdf\n",
+    "│   └── additional JSON files\n",
+    "│\n",
+    "└── compare_robert_outputs.ipynb"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "id": "6e99a663",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Comparison folder:    /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison\n",
+      "Original ROBERT run:  /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison/original_robert\n",
+      "ChatBob ROBERT run:   /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison/chatbob_robert\n"
+     ]
+    }
+   ],
+   "source": [
+    "from pathlib import Path\n",
+    "\n",
+    "# The notebook should be stored inside the comparison folder:\n",
+    "#\n",
+    "# comparison/\n",
+    "# ├── compare_robert_outputs.ipynb\n",
+    "# ├── original_robert/\n",
+    "# └── chatbob_robert/\n",
+    "#\n",
+    "# These paths are resolved relative to the directory from which the notebook\n",
+    "# kernel is running, which should normally be the comparison folder.\n",
+    "\n",
+    "COMPARISON_ROOT = Path.cwd().resolve()\n",
+    "\n",
+    "ORIGINAL_RUN = COMPARISON_ROOT / \"original_robert\"\n",
+    "CHATBOB_RUN = COMPARISON_ROOT / \"chatbob_robert\"\n",
+    "\n",
+    "print(f\"Comparison folder:    {COMPARISON_ROOT}\")\n",
+    "print(f\"Original ROBERT run:  {ORIGINAL_RUN}\")\n",
+    "print(f\"ChatBob ROBERT run:   {CHATBOB_RUN}\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "5ad4495b",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Notebook working directory: /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison\n",
+      "\n",
+      "PASS: Original ROBERT folder found\n",
+      "      /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison/original_robert\n",
+      "PASS: ChatBob ROBERT folder found\n",
+      "      /Users/cjcscha/ROBERT/chat_rob_UI/robert/comparison/chatbob_robert\n",
+      "\n",
+      "PASS: Both ROBERT run folders are available.\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Validate the comparison folder structure before attempting any file comparisons.\n",
+    "\n",
+    "expected_run_folders = {\n",
+    "    \"Original ROBERT\": ORIGINAL_RUN,\n",
+    "    \"ChatBob ROBERT\": CHATBOB_RUN,\n",
+    "}\n",
+    "\n",
+    "print(f\"Notebook working directory: {COMPARISON_ROOT}\\n\")\n",
+    "\n",
+    "all_paths_valid = True\n",
+    "\n",
+    "for label, run_path in expected_run_folders.items():\n",
+    "    if run_path.exists() and run_path.is_dir():\n",
+    "        print(f\"PASS: {label} folder found\")\n",
+    "        print(f\"      {run_path}\")\n",
+    "    else:\n",
+    "        print(f\"FAIL: {label} folder not found\")\n",
+    "        print(f\"      Expected location: {run_path}\")\n",
+    "        all_paths_valid = False\n",
+    "\n",
+    "if all_paths_valid:\n",
+    "    print(\"\\nPASS: Both ROBERT run folders are available.\")\n",
+    "else:\n",
+    "    print(\n",
+    "        \"\\nACTION REQUIRED: Check the notebook working directory and the \"\n",
+    "        \"folder names defined in Cell 2.\"\n",
+    "    )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "a5ad854f",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "Original ROBERT\n",
+      "===============\n",
+      "PASS    Directory: CURATE/\n",
+      "PASS    Directory: GENERATE/\n",
+      "PASS    Directory: VERIFY/\n",
+      "PASS    Directory: PREDICT/\n",
+      "PASS    File:      ROBERT_report.pdf\n",
+      "\n",
+      "ChatBob ROBERT\n",
+      "==============\n",
+      "PASS    Directory: CURATE/\n",
+      "PASS    Directory: GENERATE/\n",
+      "PASS    Directory: VERIFY/\n",
+      "PASS    Directory: PREDICT/\n",
+      "PASS    File:      ROBERT_report.pdf\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Check that both run folders contain the expected standard ROBERT outputs.\n",
+    "#\n",
+    "# A missing item does not automatically mean the run failed. For example,\n",
+    "# ROBERT_report.pdf may be absent if PDF-generation dependencies were unavailable.\n",
+    "# This cell records what is present before we begin comparing file contents.\n",
+    "\n",
+    "EXPECTED_DIRECTORIES = [\n",
+    "    \"CURATE\",\n",
+    "    \"GENERATE\",\n",
+    "    \"VERIFY\",\n",
+    "    \"PREDICT\",\n",
+    "]\n",
+    "\n",
+    "EXPECTED_ROOT_FILES = [\n",
+    "    \"ROBERT_report.pdf\",\n",
+    "]\n",
+    "\n",
+    "run_structure_results = {}\n",
+    "\n",
+    "for run_label, run_path in expected_run_folders.items():\n",
+    "    print(f\"\\n{run_label}\")\n",
+    "    print(\"=\" * len(run_label))\n",
+    "\n",
+    "    directory_results = {}\n",
+    "    file_results = {}\n",
+    "\n",
+    "    for directory_name in EXPECTED_DIRECTORIES:\n",
+    "        directory_path = run_path / directory_name\n",
+    "        exists = directory_path.exists() and directory_path.is_dir()\n",
+    "        directory_results[directory_name] = exists\n",
+    "\n",
+    "        status = \"PASS\" if exists else \"MISSING\"\n",
+    "        print(f\"{status:7} Directory: {directory_name}/\")\n",
+    "\n",
+    "    for file_name in EXPECTED_ROOT_FILES:\n",
+    "        file_path = run_path / file_name\n",
+    "        exists = file_path.exists() and file_path.is_file()\n",
+    "        file_results[file_name] = exists\n",
+    "\n",
+    "        status = \"PASS\" if exists else \"MISSING\"\n",
+    "        print(f\"{status:7} File:      {file_name}\")\n",
+    "\n",
+    "    run_structure_results[run_label] = {\n",
+    "        \"directories\": directory_results,\n",
+    "        \"files\": file_results,\n",
+    "    }"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "6544a14d",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Matching file paths: 56\n",
+      "Only in original:    0\n",
+      "Only in ChatBob:     0\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Collect all standard files from both ROBERT output folders.\n",
+    "# The notebook assumes the user has already placed the correct files\n",
+    "# into original_robert/ and chatbob_robert/.\n",
+    "\n",
+    "def collect_relative_files(run_path):\n",
+    "    return {\n",
+    "        path.relative_to(run_path)\n",
+    "        for path in run_path.rglob(\"*\")\n",
+    "        if path.is_file()\n",
+    "    }\n",
+    "\n",
+    "original_files = collect_relative_files(ORIGINAL_RUN)\n",
+    "chatbob_files = collect_relative_files(CHATBOB_RUN)\n",
+    "\n",
+    "common_files = sorted(original_files & chatbob_files)\n",
+    "original_only_files = sorted(original_files - chatbob_files)\n",
+    "chatbob_only_files = sorted(chatbob_files - original_files)\n",
+    "\n",
+    "print(f\"Matching file paths: {len(common_files)}\")\n",
+    "print(f\"Only in original:    {len(original_only_files)}\")\n",
+    "print(f\"Only in ChatBob:     {len(chatbob_only_files)}\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "id": "f596b44d",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "if original_only_files:\n",
+    "    print(\"\\nOnly in original ROBERT:\")\n",
+    "    for path in original_only_files:\n",
+    "        print(path)\n",
+    "\n",
+    "if chatbob_only_files:\n",
+    "    print(\"\\nOnly in ChatBob ROBERT:\")\n",
+    "    for path in chatbob_only_files:\n",
+    "        print(path)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "id": "71c6788f",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Matching .dat files found: 4\n",
+      "\n",
+      "DIFFERENT  CURATE/CURATE_data.dat\n",
+      "--- original/CURATE/CURATE_data.dat\n",
+      "+++ chatbob/CURATE/CURATE_data.dat\n",
+      "@@ -1,7 +1,7 @@\n",
+      "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
+      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
+      " \n",
+      "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      "+Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/chat_rob_UI/robert/databases/Regression/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      " \n",
+      " \n",
+      " o  Starting data curation with the CURATE module\n",
+      "@@ -38,9 +38,9 @@\n",
+      "    o Model MVL: 4 descriptors remaining:\n",
+      "       IR-freq-C=O_interm_boltz, NBO-C1 C=O_anion_boltz, Sterimol-B1-N1-C4_amine_boltz, Vbur-2.0A_anion_boltz\n",
+      " \n",
+      "-o  Model-specific curated databases were stored in /Users/cjcscha/ROBERT/robert-1/CURATE\n",
+      "+o  Model-specific curated databases were stored in /Users/cjcscha/ROBERT/chat_rob_UI/robert/CURATE\n",
+      " \n",
+      " o  The Pearson heatmap was stored in CURATE/Pearson_heatmap.png.\n",
+      " \n",
+      "-Time CURATE: 0.45 seconds\n",
+      "+Time CURATE: 0.48 seconds\n",
+      " \n",
+      "\n",
+      "DIFFERENT  GENERATE/GENERATE_data.dat\n",
+      "--- original/GENERATE/GENERATE_data.dat\n",
+      "+++ chatbob/GENERATE/GENERATE_data.dat\n",
+      "@@ -1,7 +1,7 @@\n",
+      "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
+      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
+      " \n",
+      "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      "+Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/chat_rob_UI/robert/databases/Regression/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      " \n",
+      " \n",
+      " o  Starting generation of ML models with the GENERATE module\n",
+      "@@ -19,7 +19,7 @@\n",
+      "      1. 50% = RMSE from a 10x repeated 5-fold CV (interpoplation)\n",
+      "                     \n",
+      "      2. 50% = RMSE from the bottom or top (worst performing) fold in a sorted 5-fold CV (extrapolation)\n",
+      "-                    \n",
+      "+                \n",
+      " \n",
+      "    - 1/4 - ML model: RF \n",
+      "       o Using model-specific curated database: H_predict_ln-k_CURATE_RF.csv\n",
+      "@@ -58,5 +58,5 @@\n",
+      " \n",
+      " o  Heatmap_ML_models_PFI succesfully created in GENERATE/Raw_data\n",
+      " \n",
+      "-Time GENERATE: 58.29 seconds\n",
+      "+Time GENERATE: 60.08 seconds\n",
+      " \n",
+      "\n",
+      "DIFFERENT  PREDICT/PREDICT_data.dat\n",
+      "--- original/PREDICT/PREDICT_data.dat\n",
+      "+++ chatbob/PREDICT/PREDICT_data.dat\n",
+      "@@ -1,7 +1,7 @@\n",
+      "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
+      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
+      " \n",
+      "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      "+Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/chat_rob_UI/robert/databases/Regression/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      " \n",
+      " \n",
+      " o  Representation of predictions and analysis of ML models with the PREDICT module\n",
+      "@@ -32,12 +32,12 @@\n",
+      "       -  Graph in: PREDICT/CV_variability_NN_No_PFI.png\n",
+      " \n",
+      "    o  Summary of results NN_No_PFI:\n",
+      "-      -  Points CV (train+valid.):Test = 35:9\n",
+      "-      -  Proportion CV (train+valid.):Test = 80:20\n",
+      "+      -  Point counts: CV (train+valid.) = 35, held-out test = 9\n",
+      "+      -  Proportion CV (train+valid.):test = 80:20\n",
+      "       -  Number of descriptors = 4\n",
+      "       -  Proportion (train+valid.) points:descriptors = 35:4\n",
+      "       -  10x 5-fold CV : R2 = 0.68, MAE = 0.9, RMSE = 1.1\n",
+      "-      -  Test : R2 = 0.76, MAE = 0.85, RMSE = 1.1\n",
+      "+      -  Test : R2 = 0.75, MAE = 0.86, RMSE = 1.1\n",
+      "       -  Average SD in test set = 0.29\n",
+      "       -  y range of dataset (train+valid.) = -4.2 to 2.3, total 6.5\n",
+      " \n",
+      "@@ -59,10 +59,14 @@\n",
+      "       o  Correlations between variables are acceptable\n",
+      " \n",
+      "    o  Outliers plot saved in PREDICT/Outliers_NN_No_PFI.png\n",
+      "-      Train: 2 outliers out of 35 datapoints (5.7%)\n",
+      "-      -  Ac7-N14 (2.3 SDs)\n",
+      "-      -  Ac17-N3 (2.3 SDs)\n",
+      "-      Test: 0 outliers out of 9 datapoints (0.0%)\n",
+      "+      Train: 3 outliers out of 35 datapoints (8.6%)\n",
+      "+      -  Ac7-N14 (2.1 SDs)\n",
+      "+      -  Ac17-N3 (2.9 SDs)\n",
+      "+      -  Ac16-N1 (2.5 SDs)\n",
+      "... 39 additional diff lines not shown\n",
+      "\n",
+      "DIFFERENT  VERIFY/VERIFY_data.dat\n",
+      "--- original/VERIFY/VERIFY_data.dat\n",
+      "+++ chatbob/VERIFY/VERIFY_data.dat\n",
+      "@@ -1,7 +1,7 @@\n",
+      "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
+      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
+      " \n",
+      "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      "+Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/chat_rob_UI/robert/databases/Regression/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
+      " \n",
+      " \n",
+      " o  Starting tests to verify the prediction ability of the ML models with the VERIFY module\n",
+      "@@ -60,5 +60,5 @@\n",
+      "          o onehot: PASSED, RMSE = 2.0, higher than thresholds\n",
+      "          - Sorted 5-fold CV : R2 = [0.19, 0.0, 0.36, 0.39, 0.2], MAE = [1.95, 0.98, 0.92, 0.71, 1.77], RMSE = [2.08, 1.24, 1.08, 0.95, 1.92]\n",
+      " \n",
+      "-Time VERIFY: 1.82 seconds\n",
+      "+Time VERIFY: 1.85 seconds\n",
+      " \n",
+      "\n"
+     ]
+    }
+   ],
+   "source": [
+    "from pathlib import Path\n",
+    "import difflib\n",
+    "\n",
+    "# Compare matching ROBERT .dat files.\n",
+    "# The first check is exact: are the two files byte-for-byte identical?\n",
+    "# If not, show a short unified diff so the differences can be inspected.\n",
+    "\n",
+    "dat_files = sorted(\n",
+    "    path for path in common_files\n",
+    "    if path.suffix.lower() == \".dat\"\n",
+    ")\n",
+    "\n",
+    "print(f\"Matching .dat files found: {len(dat_files)}\\n\")\n",
+    "\n",
+    "dat_comparison_results = {}\n",
+    "\n",
+    "for relative_path in dat_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_bytes = original_path.read_bytes()\n",
+    "    chatbob_bytes = chatbob_path.read_bytes()\n",
+    "\n",
+    "    identical = original_bytes == chatbob_bytes\n",
+    "    dat_comparison_results[str(relative_path)] = identical\n",
+    "\n",
+    "    status = \"IDENTICAL\" if identical else \"DIFFERENT\"\n",
+    "    print(f\"{status:10} {relative_path}\")\n",
+    "\n",
+    "    if not identical:\n",
+    "        original_lines = original_path.read_text(\n",
+    "            errors=\"replace\"\n",
+    "        ).splitlines()\n",
+    "\n",
+    "        chatbob_lines = chatbob_path.read_text(\n",
+    "            errors=\"replace\"\n",
+    "        ).splitlines()\n",
+    "\n",
+    "        diff = list(\n",
+    "            difflib.unified_diff(\n",
+    "                original_lines,\n",
+    "                chatbob_lines,\n",
+    "                fromfile=f\"original/{relative_path}\",\n",
+    "                tofile=f\"chatbob/{relative_path}\",\n",
+    "                lineterm=\"\",\n",
+    "            )\n",
+    "        )\n",
+    "\n",
+    "        print(\"\\n\".join(diff[:40]))\n",
+    "\n",
+    "        if len(diff) > 40:\n",
+    "            print(f\"... {len(diff) - 40} additional diff lines not shown\")\n",
+    "\n",
+    "        print()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "0f1469f3",
+   "metadata": {},
+   "source": [
+    "## Initial comparison result\n",
+    "\n",
+    "The exact comparison found differences in all four primary `.dat` files.\n",
+    "\n",
+    "Most differences in `CURATE`, `GENERATE`, and `VERIFY` appear to be associated with metadata, including:\n",
+    "\n",
+    "- ROBERT version,\n",
+    "- timestamp,\n",
+    "- command-line file path,\n",
+    "- output directory path, and\n",
+    "- execution time.\n",
+    "\n",
+    "The `PREDICT` output contains additional differences in scientific results, including test metrics and outlier detection.\n",
+    "\n",
+    "The two runs were produced by different ROBERT versions:\n",
+    "\n",
+    "- Original ROBERT: version 2.1.2\n",
+    "- ChatBob ROBERT: version 2.1.0\n",
+    "\n",
+    "Therefore, the current comparison cannot isolate the effect of the ChatBob modifications. Any scientific differences may be caused by changes between ROBERT versions rather than by the new JSON-output code.\n",
+    "\n",
+    "A controlled comparison should use:\n",
+    "\n",
+    "1. the same ROBERT base version,\n",
+    "2. the same input CSV contents,\n",
+    "3. the same command-line options,\n",
+    "4. the same Python environment and dependency versions where possible, and\n",
+    "5. the same random seed or saved train/test split where applicable.\n",
+    "\n",
+    "The current outputs remain useful for testing the comparison notebook, but they should not be treated as evidence that the ChatBob modifications either preserve or change ROBERT's scientific behavior."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "id": "2e539b84",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Matching CSV files found: 28\n",
+      "\n",
+      "CURATE/CURATE_options.csv\n",
+      "-------------------------\n",
+      "Numeric cells different: 0\n",
+      "Text cells different:    1\n",
+      "Maximum absolute numeric difference: 0\n",
+      "\n",
+      "CURATE/H_predict_ln-k_CURATE.csv\n",
+      "--------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "CURATE/H_predict_ln-k_CURATE_GB.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "CURATE/H_predict_ln-k_CURATE_MVL.csv\n",
+      "------------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "CURATE/H_predict_ln-k_CURATE_NN.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "CURATE/H_predict_ln-k_CURATE_RF.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Best_model/No_PFI/NN.csv\n",
+      "---------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Best_model/No_PFI/NN_db.csv\n",
+      "------------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Best_model/PFI/MVL_PFI.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Best_model/PFI/MVL_PFI_db.csv\n",
+      "--------------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/GB.csv\n",
+      "-------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/GB_db.csv\n",
+      "----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/MVL.csv\n",
+      "--------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/MVL_db.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/NN.csv\n",
+      "-------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/NN_db.csv\n",
+      "----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/RF.csv\n",
+      "-------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/No_PFI/RF_db.csv\n",
+      "----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/GB_PFI.csv\n",
+      "--------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/GB_PFI_db.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/MVL_PFI.csv\n",
+      "---------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/MVL_PFI_db.csv\n",
+      "------------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/NN_PFI.csv\n",
+      "--------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/NN_PFI_db.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/RF_PFI.csv\n",
+      "--------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "GENERATE/Raw_data/PFI/RF_PFI_db.csv\n",
+      "-----------------------------------\n",
+      "IDENTICAL within numerical tolerance\n",
+      "\n",
+      "PREDICT/MVL_PFI.csv\n",
+      "-------------------\n",
+      "DIFFERENT SHAPE: original (44, 8), ChatBob (44, 9)\n",
+      "\n",
+      "PREDICT/NN_No_PFI.csv\n",
+      "---------------------\n",
+      "DIFFERENT SHAPE: original (44, 9), ChatBob (44, 10)\n",
+      "\n"
+     ]
+    }
+   ],
+   "source": [
+    "import pandas as pd\n",
+    "import numpy as np\n",
+    "\n",
+    "# Compare matching CSV files produced by the two ROBERT runs.\n",
+    "#\n",
+    "# Numeric values are compared using a small tolerance because values that are\n",
+    "# scientifically equivalent may sometimes differ only through floating-point\n",
+    "# formatting. Text values are compared exactly.\n",
+    "#\n",
+    "# This comparison assumes that corresponding rows appear in the same order.\n",
+    "\n",
+    "RTOL = 1e-8\n",
+    "ATOL = 1e-10\n",
+    "\n",
+    "csv_files = sorted(\n",
+    "    path for path in common_files\n",
+    "    if path.suffix.lower() == \".csv\"\n",
+    ")\n",
+    "\n",
+    "print(f\"Matching CSV files found: {len(csv_files)}\\n\")\n",
+    "\n",
+    "csv_comparison_results = {}\n",
+    "\n",
+    "for relative_path in csv_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_df = pd.read_csv(original_path)\n",
+    "    chatbob_df = pd.read_csv(chatbob_path)\n",
+    "\n",
+    "    result = {\n",
+    "        \"same_shape\": original_df.shape == chatbob_df.shape,\n",
+    "        \"same_columns\": list(original_df.columns) == list(chatbob_df.columns),\n",
+    "        \"numeric_differences\": None,\n",
+    "        \"text_differences\": None,\n",
+    "        \"maximum_absolute_difference\": None,\n",
+    "    }\n",
+    "\n",
+    "    print(relative_path)\n",
+    "    print(\"-\" * len(str(relative_path)))\n",
+    "\n",
+    "    if not result[\"same_shape\"]:\n",
+    "        print(\n",
+    "            f\"DIFFERENT SHAPE: original {original_df.shape}, \"\n",
+    "            f\"ChatBob {chatbob_df.shape}\\n\"\n",
+    "        )\n",
+    "        csv_comparison_results[str(relative_path)] = result\n",
+    "        continue\n",
+    "\n",
+    "    if not result[\"same_columns\"]:\n",
+    "        print(\"DIFFERENT COLUMNS\")\n",
+    "        print(f\"Original: {list(original_df.columns)}\")\n",
+    "        print(f\"ChatBob:  {list(chatbob_df.columns)}\\n\")\n",
+    "        csv_comparison_results[str(relative_path)] = result\n",
+    "        continue\n",
+    "\n",
+    "    numeric_columns = original_df.select_dtypes(\n",
+    "        include=[np.number]\n",
+    "    ).columns.tolist()\n",
+    "\n",
+    "    text_columns = [\n",
+    "        column\n",
+    "        for column in original_df.columns\n",
+    "        if column not in numeric_columns\n",
+    "    ]\n",
+    "\n",
+    "    numeric_difference_count = 0\n",
+    "    maximum_absolute_difference = 0.0\n",
+    "\n",
+    "    for column in numeric_columns:\n",
+    "        original_values = original_df[column].to_numpy()\n",
+    "        chatbob_values = chatbob_df[column].to_numpy()\n",
+    "\n",
+    "        values_match = np.isclose(\n",
+    "            original_values,\n",
+    "            chatbob_values,\n",
+    "            rtol=RTOL,\n",
+    "            atol=ATOL,\n",
+    "            equal_nan=True,\n",
+    "        )\n",
+    "\n",
+    "        numeric_difference_count += int((~values_match).sum())\n",
+    "\n",
+    "        finite_differences = np.abs(\n",
+    "            original_values.astype(float)\n",
+    "            - chatbob_values.astype(float)\n",
+    "        )\n",
+    "\n",
+    "        finite_differences = finite_differences[\n",
+    "            np.isfinite(finite_differences)\n",
+    "        ]\n",
+    "\n",
+    "        if finite_differences.size:\n",
+    "            maximum_absolute_difference = max(\n",
+    "                maximum_absolute_difference,\n",
+    "                float(finite_differences.max()),\n",
+    "            )\n",
+    "\n",
+    "    text_difference_count = 0\n",
+    "\n",
+    "    for column in text_columns:\n",
+    "        original_values = original_df[column].fillna(\"<MISSING>\").astype(str)\n",
+    "        chatbob_values = chatbob_df[column].fillna(\"<MISSING>\").astype(str)\n",
+    "\n",
+    "        text_difference_count += int(\n",
+    "            (original_values != chatbob_values).sum()\n",
+    "        )\n",
+    "\n",
+    "    result[\"numeric_differences\"] = numeric_difference_count\n",
+    "    result[\"text_differences\"] = text_difference_count\n",
+    "    result[\"maximum_absolute_difference\"] = maximum_absolute_difference\n",
+    "\n",
+    "    if numeric_difference_count == 0 and text_difference_count == 0:\n",
+    "        print(\"IDENTICAL within numerical tolerance\")\n",
+    "    else:\n",
+    "        print(f\"Numeric cells different: {numeric_difference_count}\")\n",
+    "        print(f\"Text cells different:    {text_difference_count}\")\n",
+    "        print(\n",
+    "            \"Maximum absolute numeric difference: \"\n",
+    "            f\"{maximum_absolute_difference:.12g}\"\n",
+    "        )\n",
+    "\n",
+    "    print()\n",
+    "\n",
+    "    csv_comparison_results[str(relative_path)] = result"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "id": "e5a8cd26",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "PREDICT/MVL_PFI.csv\n",
+      "===================\n",
+      "Original shape: (44, 8)\n",
+      "ChatBob shape:  (44, 9)\n",
+      "\n",
+      "Original columns:\n",
+      "  Coupling\n",
+      "  NBO-C1 C=O_anion_boltz\n",
+      "  Sterimol-B1-N1-C4_amine_boltz\n",
+      "  IR-freq-C=O_interm_boltz\n",
+      "  ln(k)_rate\n",
+      "  ln(k)_rate_pred\n",
+      "  ln(k)_rate_pred_sd\n",
+      "  Set\n",
+      "\n",
+      "ChatBob columns:\n",
+      "  Coupling\n",
+      "  NBO-C1 C=O_anion_boltz\n",
+      "  Sterimol-B1-N1-C4_amine_boltz\n",
+      "  IR-freq-C=O_interm_boltz\n",
+      "  ln(k)_rate\n",
+      "  ln(k)_rate_pred\n",
+      "  ln(k)_rate_pred_sd\n",
+      "  ln(k)_rate_pred_conformal_hw\n",
+      "  Set\n",
+      "\n",
+      "Only in original:\n",
+      "  None\n",
+      "\n",
+      "Only in ChatBob:\n",
+      "  ln(k)_rate_pred_conformal_hw\n",
+      "\n",
+      "PREDICT/NN_No_PFI.csv\n",
+      "=====================\n",
+      "Original shape: (44, 9)\n",
+      "ChatBob shape:  (44, 10)\n",
+      "\n",
+      "Original columns:\n",
+      "  Coupling\n",
+      "  IR-freq-C=O_interm_boltz\n",
+      "  NBO-C1 C=O_anion_boltz\n",
+      "  Sterimol-B1-N1-C4_amine_boltz\n",
+      "  Vbur-2.0A_anion_boltz\n",
+      "  ln(k)_rate\n",
+      "  ln(k)_rate_pred\n",
+      "  ln(k)_rate_pred_sd\n",
+      "  Set\n",
+      "\n",
+      "ChatBob columns:\n",
+      "  Coupling\n",
+      "  IR-freq-C=O_interm_boltz\n",
+      "  NBO-C1 C=O_anion_boltz\n",
+      "  Sterimol-B1-N1-C4_amine_boltz\n",
+      "  Vbur-2.0A_anion_boltz\n",
+      "  ln(k)_rate\n",
+      "  ln(k)_rate_pred\n",
+      "  ln(k)_rate_pred_sd\n",
+      "  ln(k)_rate_pred_conformal_hw\n",
+      "  Set\n",
+      "\n",
+      "Only in original:\n",
+      "  None\n",
+      "\n",
+      "Only in ChatBob:\n",
+      "  ln(k)_rate_pred_conformal_hw\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Inspect CSV files that have different shapes or column structures.\n",
+    "\n",
+    "for relative_path in csv_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_df = pd.read_csv(original_path)\n",
+    "    chatbob_df = pd.read_csv(chatbob_path)\n",
+    "\n",
+    "    if (\n",
+    "        original_df.shape != chatbob_df.shape\n",
+    "        or list(original_df.columns) != list(chatbob_df.columns)\n",
+    "    ):\n",
+    "        original_columns = list(original_df.columns)\n",
+    "        chatbob_columns = list(chatbob_df.columns)\n",
+    "\n",
+    "        only_in_original = [\n",
+    "            column for column in original_columns\n",
+    "            if column not in chatbob_columns\n",
+    "        ]\n",
+    "\n",
+    "        only_in_chatbob = [\n",
+    "            column for column in chatbob_columns\n",
+    "            if column not in original_columns\n",
+    "        ]\n",
+    "\n",
+    "        print(f\"\\n{relative_path}\")\n",
+    "        print(\"=\" * len(str(relative_path)))\n",
+    "\n",
+    "        print(f\"Original shape: {original_df.shape}\")\n",
+    "        print(f\"ChatBob shape:  {chatbob_df.shape}\")\n",
+    "\n",
+    "        print(\"\\nOriginal columns:\")\n",
+    "        for column in original_columns:\n",
+    "            print(f\"  {column}\")\n",
+    "\n",
+    "        print(\"\\nChatBob columns:\")\n",
+    "        for column in chatbob_columns:\n",
+    "            print(f\"  {column}\")\n",
+    "\n",
+    "        print(\"\\nOnly in original:\")\n",
+    "        if only_in_original:\n",
+    "            for column in only_in_original:\n",
+    "                print(f\"  {column}\")\n",
+    "        else:\n",
+    "            print(\"  None\")\n",
+    "\n",
+    "        print(\"\\nOnly in ChatBob:\")\n",
+    "        if only_in_chatbob:\n",
+    "            for column in only_in_chatbob:\n",
+    "                print(f\"  {column}\")\n",
+    "        else:\n",
+    "            print(\"  None\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "id": "167b5244",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "DIFFERENT shared columns: CURATE/CURATE_options.csv\n",
+      "  Numeric cells different: 0\n",
+      "  Text cells different:    1\n",
+      "  Maximum absolute difference: 0\n",
+      "IDENTICAL shared columns: CURATE/H_predict_ln-k_CURATE.csv\n",
+      "IDENTICAL shared columns: CURATE/H_predict_ln-k_CURATE_GB.csv\n",
+      "IDENTICAL shared columns: CURATE/H_predict_ln-k_CURATE_MVL.csv\n",
+      "IDENTICAL shared columns: CURATE/H_predict_ln-k_CURATE_NN.csv\n",
+      "IDENTICAL shared columns: CURATE/H_predict_ln-k_CURATE_RF.csv\n",
+      "IDENTICAL shared columns: GENERATE/Best_model/No_PFI/NN.csv\n",
+      "IDENTICAL shared columns: GENERATE/Best_model/No_PFI/NN_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Best_model/PFI/MVL_PFI.csv\n",
+      "IDENTICAL shared columns: GENERATE/Best_model/PFI/MVL_PFI_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/GB.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/GB_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/MVL.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/MVL_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/NN.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/NN_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/RF.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/No_PFI/RF_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/GB_PFI.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/GB_PFI_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/MVL_PFI.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/MVL_PFI_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/NN_PFI.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/NN_PFI_db.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/RF_PFI.csv\n",
+      "IDENTICAL shared columns: GENERATE/Raw_data/PFI/RF_PFI_db.csv\n",
+      "\n",
+      "DIFFERENT shared columns: PREDICT/MVL_PFI.csv\n",
+      "  Numeric cells different: 88\n",
+      "  Text cells different:    0\n",
+      "  Maximum absolute difference: 0.503489354624\n",
+      "\n",
+      "DIFFERENT shared columns: PREDICT/NN_No_PFI.csv\n",
+      "  Numeric cells different: 88\n",
+      "  Text cells different:    0\n",
+      "  Maximum absolute difference: 1.27896126949\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Compare only the columns shared by both versions of each CSV.\n",
+    "#\n",
+    "# This allows us to ignore additional columns introduced in one ROBERT version,\n",
+    "# such as ln(k)_rate_pred_conformal_hw, while still checking whether the common\n",
+    "# scientific outputs are identical.\n",
+    "\n",
+    "shared_column_results = {}\n",
+    "\n",
+    "for relative_path in csv_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_df = pd.read_csv(original_path)\n",
+    "    chatbob_df = pd.read_csv(chatbob_path)\n",
+    "\n",
+    "    shared_columns = [\n",
+    "        column\n",
+    "        for column in original_df.columns\n",
+    "        if column in chatbob_df.columns\n",
+    "    ]\n",
+    "\n",
+    "    original_shared = original_df[shared_columns]\n",
+    "    chatbob_shared = chatbob_df[shared_columns]\n",
+    "\n",
+    "    if original_shared.shape != chatbob_shared.shape:\n",
+    "        print(f\"{relative_path}: DIFFERENT ROW COUNTS\")\n",
+    "        continue\n",
+    "\n",
+    "    numeric_columns = original_shared.select_dtypes(\n",
+    "        include=[np.number]\n",
+    "    ).columns.tolist()\n",
+    "\n",
+    "    text_columns = [\n",
+    "        column\n",
+    "        for column in shared_columns\n",
+    "        if column not in numeric_columns\n",
+    "    ]\n",
+    "\n",
+    "    differing_numeric_cells = 0\n",
+    "    differing_text_cells = 0\n",
+    "    maximum_absolute_difference = 0.0\n",
+    "\n",
+    "    for column in numeric_columns:\n",
+    "        original_values = original_shared[column].to_numpy(dtype=float)\n",
+    "        chatbob_values = chatbob_shared[column].to_numpy(dtype=float)\n",
+    "\n",
+    "        matches = np.isclose(\n",
+    "            original_values,\n",
+    "            chatbob_values,\n",
+    "            rtol=RTOL,\n",
+    "            atol=ATOL,\n",
+    "            equal_nan=True,\n",
+    "        )\n",
+    "\n",
+    "        differing_numeric_cells += int((~matches).sum())\n",
+    "\n",
+    "        differences = np.abs(original_values - chatbob_values)\n",
+    "        finite_differences = differences[np.isfinite(differences)]\n",
+    "\n",
+    "        if finite_differences.size:\n",
+    "            maximum_absolute_difference = max(\n",
+    "                maximum_absolute_difference,\n",
+    "                float(finite_differences.max()),\n",
+    "            )\n",
+    "\n",
+    "    for column in text_columns:\n",
+    "        original_values = (\n",
+    "            original_shared[column]\n",
+    "            .fillna(\"<MISSING>\")\n",
+    "            .astype(str)\n",
+    "        )\n",
+    "\n",
+    "        chatbob_values = (\n",
+    "            chatbob_shared[column]\n",
+    "            .fillna(\"<MISSING>\")\n",
+    "            .astype(str)\n",
+    "        )\n",
+    "\n",
+    "        differing_text_cells += int(\n",
+    "            (original_values != chatbob_values).sum()\n",
+    "        )\n",
+    "\n",
+    "    shared_column_results[str(relative_path)] = {\n",
+    "        \"shared_columns\": shared_columns,\n",
+    "        \"numeric_differences\": differing_numeric_cells,\n",
+    "        \"text_differences\": differing_text_cells,\n",
+    "        \"maximum_absolute_difference\": maximum_absolute_difference,\n",
+    "    }\n",
+    "\n",
+    "    if differing_numeric_cells == 0 and differing_text_cells == 0:\n",
+    "        print(f\"IDENTICAL shared columns: {relative_path}\")\n",
+    "    else:\n",
+    "        print(f\"\\nDIFFERENT shared columns: {relative_path}\")\n",
+    "        print(f\"  Numeric cells different: {differing_numeric_cells}\")\n",
+    "        print(f\"  Text cells different:    {differing_text_cells}\")\n",
+    "        print(\n",
+    "            \"  Maximum absolute difference: \"\n",
+    "            f\"{maximum_absolute_difference:.12g}\"\n",
+    "        )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "e461ca41",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "CURATE/CURATE_options.csv\n",
+      "=========================\n",
+      "Column: csv_name\n",
+      "  Type:             text\n",
+      "  Differing rows:   1\n",
+      "\n",
+      "PREDICT/MVL_PFI.csv\n",
+      "===================\n",
+      "Column: ln(k)_rate_pred\n",
+      "  Type:             numeric\n",
+      "  Differing rows:   44\n",
+      "  Maximum difference: 0.503489354624\n",
+      "  Mean difference:    0.108074991848\n",
+      "Column: ln(k)_rate_pred_sd\n",
+      "  Type:             numeric\n",
+      "  Differing rows:   44\n",
+      "  Maximum difference: 0.00499903271878\n",
+      "  Mean difference:    0.00307963530986\n",
+      "\n",
+      "PREDICT/NN_No_PFI.csv\n",
+      "=====================\n",
+      "Column: ln(k)_rate_pred\n",
+      "  Type:             numeric\n",
+      "  Differing rows:   44\n",
+      "  Maximum difference: 1.27896126949\n",
+      "  Mean difference:    0.25370638676\n",
+      "Column: ln(k)_rate_pred_sd\n",
+      "  Type:             numeric\n",
+      "  Differing rows:   44\n",
+      "  Maximum difference: 0.00494704783354\n",
+      "  Mean difference:    0.00230551352344\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Identify which shared columns differ in each CSV.\n",
+    "#\n",
+    "# For numeric columns, report:\n",
+    "# - number of differing rows,\n",
+    "# - maximum absolute difference,\n",
+    "# - mean absolute difference.\n",
+    "#\n",
+    "# For text columns, report the number of differing rows.\n",
+    "\n",
+    "for relative_path in csv_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_df = pd.read_csv(original_path)\n",
+    "    chatbob_df = pd.read_csv(chatbob_path)\n",
+    "\n",
+    "    shared_columns = [\n",
+    "        column\n",
+    "        for column in original_df.columns\n",
+    "        if column in chatbob_df.columns\n",
+    "    ]\n",
+    "\n",
+    "    column_differences = []\n",
+    "\n",
+    "    for column in shared_columns:\n",
+    "        original_column = original_df[column]\n",
+    "        chatbob_column = chatbob_df[column]\n",
+    "\n",
+    "        if (\n",
+    "            pd.api.types.is_numeric_dtype(original_column)\n",
+    "            and pd.api.types.is_numeric_dtype(chatbob_column)\n",
+    "        ):\n",
+    "            original_values = original_column.to_numpy(dtype=float)\n",
+    "            chatbob_values = chatbob_column.to_numpy(dtype=float)\n",
+    "\n",
+    "            matches = np.isclose(\n",
+    "                original_values,\n",
+    "                chatbob_values,\n",
+    "                rtol=RTOL,\n",
+    "                atol=ATOL,\n",
+    "                equal_nan=True,\n",
+    "            )\n",
+    "\n",
+    "            differing_rows = int((~matches).sum())\n",
+    "\n",
+    "            if differing_rows > 0:\n",
+    "                absolute_differences = np.abs(\n",
+    "                    original_values - chatbob_values\n",
+    "                )\n",
+    "\n",
+    "                finite_differences = absolute_differences[\n",
+    "                    np.isfinite(absolute_differences)\n",
+    "                ]\n",
+    "\n",
+    "                column_differences.append(\n",
+    "                    {\n",
+    "                        \"column\": column,\n",
+    "                        \"type\": \"numeric\",\n",
+    "                        \"differing_rows\": differing_rows,\n",
+    "                        \"maximum_absolute_difference\": (\n",
+    "                            float(finite_differences.max())\n",
+    "                            if finite_differences.size\n",
+    "                            else np.nan\n",
+    "                        ),\n",
+    "                        \"mean_absolute_difference\": (\n",
+    "                            float(finite_differences.mean())\n",
+    "                            if finite_differences.size\n",
+    "                            else np.nan\n",
+    "                        ),\n",
+    "                    }\n",
+    "                )\n",
+    "\n",
+    "        else:\n",
+    "            original_values = (\n",
+    "                original_column.fillna(\"<MISSING>\").astype(str)\n",
+    "            )\n",
+    "            chatbob_values = (\n",
+    "                chatbob_column.fillna(\"<MISSING>\").astype(str)\n",
+    "            )\n",
+    "\n",
+    "            differing_rows = int(\n",
+    "                (original_values != chatbob_values).sum()\n",
+    "            )\n",
+    "\n",
+    "            if differing_rows > 0:\n",
+    "                column_differences.append(\n",
+    "                    {\n",
+    "                        \"column\": column,\n",
+    "                        \"type\": \"text\",\n",
+    "                        \"differing_rows\": differing_rows,\n",
+    "                    }\n",
+    "                )\n",
+    "\n",
+    "    if column_differences:\n",
+    "        print(f\"\\n{relative_path}\")\n",
+    "        print(\"=\" * len(str(relative_path)))\n",
+    "\n",
+    "        for result in column_differences:\n",
+    "            print(f\"Column: {result['column']}\")\n",
+    "            print(f\"  Type:             {result['type']}\")\n",
+    "            print(f\"  Differing rows:   {result['differing_rows']}\")\n",
+    "\n",
+    "            if result[\"type\"] == \"numeric\":\n",
+    "                print(\n",
+    "                    \"  Maximum difference: \"\n",
+    "                    f\"{result['maximum_absolute_difference']:.12g}\"\n",
+    "                )\n",
+    "                print(\n",
+    "                    \"  Mean difference:    \"\n",
+    "                    f\"{result['mean_absolute_difference']:.12g}\"\n",
+    "                )"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "cheminf",
+   "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": "3.11.15"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

From 80c93769af79d78ad3f6f9f8da407e1671f2f5ae Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Mon, 13 Jul 2026 14:23:50 -0400
Subject: [PATCH 18/21] merge worked - comparison notebook written

---
 comparison/compare_robert_outputs.ipynb | 378 ++++++++++++------------
 1 file changed, 184 insertions(+), 194 deletions(-)

diff --git a/comparison/compare_robert_outputs.ipynb b/comparison/compare_robert_outputs.ipynb
index 122c98f..bc7d773 100644
--- a/comparison/compare_robert_outputs.ipynb
+++ b/comparison/compare_robert_outputs.ipynb
@@ -59,7 +59,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 18,
    "id": "6e99a663",
    "metadata": {},
    "outputs": [
@@ -98,7 +98,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 19,
    "id": "5ad4495b",
    "metadata": {},
    "outputs": [
@@ -149,7 +149,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 20,
    "id": "a5ad854f",
    "metadata": {},
    "outputs": [
@@ -227,7 +227,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 21,
    "id": "6544a14d",
    "metadata": {},
    "outputs": [
@@ -267,7 +267,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 22,
    "id": "f596b44d",
    "metadata": {},
    "outputs": [],
@@ -285,7 +285,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 23,
    "id": "71c6788f",
    "metadata": {},
    "outputs": [
@@ -300,7 +300,7 @@
       "+++ chatbob/CURATE/CURATE_data.dat\n",
       "@@ -1,7 +1,7 @@\n",
       "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
-      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      "+ROBERT v 2.1.2 2026/07/13 14:09:50 \n",
       " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
       " \n",
       "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
@@ -318,7 +318,7 @@
       " o  The Pearson heatmap was stored in CURATE/Pearson_heatmap.png.\n",
       " \n",
       "-Time CURATE: 0.45 seconds\n",
-      "+Time CURATE: 0.48 seconds\n",
+      "+Time CURATE: 0.46 seconds\n",
       " \n",
       "\n",
       "DIFFERENT  GENERATE/GENERATE_data.dat\n",
@@ -326,7 +326,7 @@
       "+++ chatbob/GENERATE/GENERATE_data.dat\n",
       "@@ -1,7 +1,7 @@\n",
       "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
-      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      "+ROBERT v 2.1.2 2026/07/13 14:09:50 \n",
       " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
       " \n",
       "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
@@ -348,7 +348,7 @@
       " o  Heatmap_ML_models_PFI succesfully created in GENERATE/Raw_data\n",
       " \n",
       "-Time GENERATE: 58.29 seconds\n",
-      "+Time GENERATE: 60.08 seconds\n",
+      "+Time GENERATE: 57.82 seconds\n",
       " \n",
       "\n",
       "DIFFERENT  PREDICT/PREDICT_data.dat\n",
@@ -356,7 +356,7 @@
       "+++ chatbob/PREDICT/PREDICT_data.dat\n",
       "@@ -1,7 +1,7 @@\n",
       "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
-      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      "+ROBERT v 2.1.2 2026/07/13 14:09:50 \n",
       " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
       " \n",
       "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
@@ -364,42 +364,20 @@
       " \n",
       " \n",
       " o  Representation of predictions and analysis of ML models with the PREDICT module\n",
-      "@@ -32,12 +32,12 @@\n",
-      "       -  Graph in: PREDICT/CV_variability_NN_No_PFI.png\n",
+      "@@ -129,5 +129,5 @@\n",
+      "       -  The number of points in each quartile is Q1: 9, Q2: 5, Q3: 15, Q4: 15\n",
+      "       x  WARNING! Your data is slightly not uniform (Q2 has 5 points while Q3 has 15)\n",
       " \n",
-      "    o  Summary of results NN_No_PFI:\n",
-      "-      -  Points CV (train+valid.):Test = 35:9\n",
-      "-      -  Proportion CV (train+valid.):Test = 80:20\n",
-      "+      -  Point counts: CV (train+valid.) = 35, held-out test = 9\n",
-      "+      -  Proportion CV (train+valid.):test = 80:20\n",
-      "       -  Number of descriptors = 4\n",
-      "       -  Proportion (train+valid.) points:descriptors = 35:4\n",
-      "       -  10x 5-fold CV : R2 = 0.68, MAE = 0.9, RMSE = 1.1\n",
-      "-      -  Test : R2 = 0.76, MAE = 0.85, RMSE = 1.1\n",
-      "+      -  Test : R2 = 0.75, MAE = 0.86, RMSE = 1.1\n",
-      "       -  Average SD in test set = 0.29\n",
-      "       -  y range of dataset (train+valid.) = -4.2 to 2.3, total 6.5\n",
+      "-Time PREDICT: 6.62 seconds\n",
+      "+Time PREDICT: 6.67 seconds\n",
       " \n",
-      "@@ -59,10 +59,14 @@\n",
-      "       o  Correlations between variables are acceptable\n",
-      " \n",
-      "    o  Outliers plot saved in PREDICT/Outliers_NN_No_PFI.png\n",
-      "-      Train: 2 outliers out of 35 datapoints (5.7%)\n",
-      "-      -  Ac7-N14 (2.3 SDs)\n",
-      "-      -  Ac17-N3 (2.3 SDs)\n",
-      "-      Test: 0 outliers out of 9 datapoints (0.0%)\n",
-      "+      Train: 3 outliers out of 35 datapoints (8.6%)\n",
-      "+      -  Ac7-N14 (2.1 SDs)\n",
-      "+      -  Ac17-N3 (2.9 SDs)\n",
-      "+      -  Ac16-N1 (2.5 SDs)\n",
-      "... 39 additional diff lines not shown\n",
       "\n",
       "DIFFERENT  VERIFY/VERIFY_data.dat\n",
       "--- original/VERIFY/VERIFY_data.dat\n",
       "+++ chatbob/VERIFY/VERIFY_data.dat\n",
       "@@ -1,7 +1,7 @@\n",
       "-ROBERT v 2.1.2 2026/07/10 14:21:21 \n",
-      "+ROBERT v 2.1.0 2026/07/10 13:09:36 \n",
+      "+ROBERT v 2.1.2 2026/07/13 14:09:50 \n",
       " How to cite: Dalmau, D.; Alegre Requena, J. V. WIREs Comput Mol Sci. 2024, 14, e1733.\n",
       " \n",
       "-Command line used in ROBERT: python -m robert --csv_name \"/Users/cjcscha/ROBERT/robert-1/H_predict_ln-k.csv\" --y \"ln(k)_rate\" --names \"Coupling\" --ignore \"Coupling\"\n",
@@ -412,7 +390,7 @@
       "          - Sorted 5-fold CV : R2 = [0.19, 0.0, 0.36, 0.39, 0.2], MAE = [1.95, 0.98, 0.92, 0.71, 1.77], RMSE = [2.08, 1.24, 1.08, 0.95, 1.92]\n",
       " \n",
       "-Time VERIFY: 1.82 seconds\n",
-      "+Time VERIFY: 1.85 seconds\n",
+      "+Time VERIFY: 1.83 seconds\n",
       " \n",
       "\n"
      ]
@@ -475,46 +453,9 @@
     "        print()"
    ]
   },
-  {
-   "cell_type": "markdown",
-   "id": "0f1469f3",
-   "metadata": {},
-   "source": [
-    "## Initial comparison result\n",
-    "\n",
-    "The exact comparison found differences in all four primary `.dat` files.\n",
-    "\n",
-    "Most differences in `CURATE`, `GENERATE`, and `VERIFY` appear to be associated with metadata, including:\n",
-    "\n",
-    "- ROBERT version,\n",
-    "- timestamp,\n",
-    "- command-line file path,\n",
-    "- output directory path, and\n",
-    "- execution time.\n",
-    "\n",
-    "The `PREDICT` output contains additional differences in scientific results, including test metrics and outlier detection.\n",
-    "\n",
-    "The two runs were produced by different ROBERT versions:\n",
-    "\n",
-    "- Original ROBERT: version 2.1.2\n",
-    "- ChatBob ROBERT: version 2.1.0\n",
-    "\n",
-    "Therefore, the current comparison cannot isolate the effect of the ChatBob modifications. Any scientific differences may be caused by changes between ROBERT versions rather than by the new JSON-output code.\n",
-    "\n",
-    "A controlled comparison should use:\n",
-    "\n",
-    "1. the same ROBERT base version,\n",
-    "2. the same input CSV contents,\n",
-    "3. the same command-line options,\n",
-    "4. the same Python environment and dependency versions where possible, and\n",
-    "5. the same random seed or saved train/test split where applicable.\n",
-    "\n",
-    "The current outputs remain useful for testing the comparison notebook, but they should not be treated as evidence that the ChatBob modifications either preserve or change ROBERT's scientific behavior."
-   ]
-  },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 24,
    "id": "2e539b84",
    "metadata": {},
    "outputs": [
@@ -632,11 +573,11 @@
       "\n",
       "PREDICT/MVL_PFI.csv\n",
       "-------------------\n",
-      "DIFFERENT SHAPE: original (44, 8), ChatBob (44, 9)\n",
+      "IDENTICAL within numerical tolerance\n",
       "\n",
       "PREDICT/NN_No_PFI.csv\n",
       "---------------------\n",
-      "DIFFERENT SHAPE: original (44, 9), ChatBob (44, 10)\n",
+      "IDENTICAL within numerical tolerance\n",
       "\n"
      ]
     }
@@ -771,83 +712,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 25,
    "id": "e5a8cd26",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
-      "PREDICT/MVL_PFI.csv\n",
-      "===================\n",
-      "Original shape: (44, 8)\n",
-      "ChatBob shape:  (44, 9)\n",
-      "\n",
-      "Original columns:\n",
-      "  Coupling\n",
-      "  NBO-C1 C=O_anion_boltz\n",
-      "  Sterimol-B1-N1-C4_amine_boltz\n",
-      "  IR-freq-C=O_interm_boltz\n",
-      "  ln(k)_rate\n",
-      "  ln(k)_rate_pred\n",
-      "  ln(k)_rate_pred_sd\n",
-      "  Set\n",
-      "\n",
-      "ChatBob columns:\n",
-      "  Coupling\n",
-      "  NBO-C1 C=O_anion_boltz\n",
-      "  Sterimol-B1-N1-C4_amine_boltz\n",
-      "  IR-freq-C=O_interm_boltz\n",
-      "  ln(k)_rate\n",
-      "  ln(k)_rate_pred\n",
-      "  ln(k)_rate_pred_sd\n",
-      "  ln(k)_rate_pred_conformal_hw\n",
-      "  Set\n",
-      "\n",
-      "Only in original:\n",
-      "  None\n",
-      "\n",
-      "Only in ChatBob:\n",
-      "  ln(k)_rate_pred_conformal_hw\n",
-      "\n",
-      "PREDICT/NN_No_PFI.csv\n",
-      "=====================\n",
-      "Original shape: (44, 9)\n",
-      "ChatBob shape:  (44, 10)\n",
-      "\n",
-      "Original columns:\n",
-      "  Coupling\n",
-      "  IR-freq-C=O_interm_boltz\n",
-      "  NBO-C1 C=O_anion_boltz\n",
-      "  Sterimol-B1-N1-C4_amine_boltz\n",
-      "  Vbur-2.0A_anion_boltz\n",
-      "  ln(k)_rate\n",
-      "  ln(k)_rate_pred\n",
-      "  ln(k)_rate_pred_sd\n",
-      "  Set\n",
-      "\n",
-      "ChatBob columns:\n",
-      "  Coupling\n",
-      "  IR-freq-C=O_interm_boltz\n",
-      "  NBO-C1 C=O_anion_boltz\n",
-      "  Sterimol-B1-N1-C4_amine_boltz\n",
-      "  Vbur-2.0A_anion_boltz\n",
-      "  ln(k)_rate\n",
-      "  ln(k)_rate_pred\n",
-      "  ln(k)_rate_pred_sd\n",
-      "  ln(k)_rate_pred_conformal_hw\n",
-      "  Set\n",
-      "\n",
-      "Only in original:\n",
-      "  None\n",
-      "\n",
-      "Only in ChatBob:\n",
-      "  ln(k)_rate_pred_conformal_hw\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "# Inspect CSV files that have different shapes or column structures.\n",
     "\n",
@@ -906,7 +774,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 26,
    "id": "167b5244",
    "metadata": {},
    "outputs": [
@@ -944,16 +812,8 @@
       "IDENTICAL shared columns: GENERATE/Raw_data/PFI/NN_PFI_db.csv\n",
       "IDENTICAL shared columns: GENERATE/Raw_data/PFI/RF_PFI.csv\n",
       "IDENTICAL shared columns: GENERATE/Raw_data/PFI/RF_PFI_db.csv\n",
-      "\n",
-      "DIFFERENT shared columns: PREDICT/MVL_PFI.csv\n",
-      "  Numeric cells different: 88\n",
-      "  Text cells different:    0\n",
-      "  Maximum absolute difference: 0.503489354624\n",
-      "\n",
-      "DIFFERENT shared columns: PREDICT/NN_No_PFI.csv\n",
-      "  Numeric cells different: 88\n",
-      "  Text cells different:    0\n",
-      "  Maximum absolute difference: 1.27896126949\n"
+      "IDENTICAL shared columns: PREDICT/MVL_PFI.csv\n",
+      "IDENTICAL shared columns: PREDICT/NN_No_PFI.csv\n"
      ]
     }
    ],
@@ -1061,7 +921,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 27,
    "id": "e461ca41",
    "metadata": {},
    "outputs": [
@@ -1074,33 +934,7 @@
       "=========================\n",
       "Column: csv_name\n",
       "  Type:             text\n",
-      "  Differing rows:   1\n",
-      "\n",
-      "PREDICT/MVL_PFI.csv\n",
-      "===================\n",
-      "Column: ln(k)_rate_pred\n",
-      "  Type:             numeric\n",
-      "  Differing rows:   44\n",
-      "  Maximum difference: 0.503489354624\n",
-      "  Mean difference:    0.108074991848\n",
-      "Column: ln(k)_rate_pred_sd\n",
-      "  Type:             numeric\n",
-      "  Differing rows:   44\n",
-      "  Maximum difference: 0.00499903271878\n",
-      "  Mean difference:    0.00307963530986\n",
-      "\n",
-      "PREDICT/NN_No_PFI.csv\n",
-      "=====================\n",
-      "Column: ln(k)_rate_pred\n",
-      "  Type:             numeric\n",
-      "  Differing rows:   44\n",
-      "  Maximum difference: 1.27896126949\n",
-      "  Mean difference:    0.25370638676\n",
-      "Column: ln(k)_rate_pred_sd\n",
-      "  Type:             numeric\n",
-      "  Differing rows:   44\n",
-      "  Maximum difference: 0.00494704783354\n",
-      "  Mean difference:    0.00230551352344\n"
+      "  Differing rows:   1\n"
      ]
     }
    ],
@@ -1217,6 +1051,162 @@
     "                    f\"{result['mean_absolute_difference']:.12g}\"\n",
     "                )"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 28,
+   "id": "0f111902",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "NORMALIZED DAT COMPARISON\n",
+      "=========================\n",
+      "IDENTICAL  CURATE/CURATE_data.dat\n",
+      "IDENTICAL  GENERATE/GENERATE_data.dat\n",
+      "IDENTICAL  PREDICT/PREDICT_data.dat\n",
+      "IDENTICAL  VERIFY/VERIFY_data.dat\n"
+     ]
+    }
+   ],
+   "source": [
+    "import re\n",
+    "\n",
+    "# Compare DAT files after removing expected run-specific differences.\n",
+    "#\n",
+    "# The normalization removes:\n",
+    "# - the run timestamp from the ROBERT version line,\n",
+    "# - the command-line CSV path,\n",
+    "# - absolute output-directory paths,\n",
+    "# - module execution times,\n",
+    "# - trailing whitespace.\n",
+    "#\n",
+    "# It does not remove scientific results.\n",
+    "\n",
+    "def normalize_dat_text(path):\n",
+    "    lines = path.read_text(errors=\"replace\").splitlines()\n",
+    "    normalized_lines = []\n",
+    "\n",
+    "    for line in lines:\n",
+    "        # Remove trailing spaces and tabs.\n",
+    "        line = line.rstrip()\n",
+    "\n",
+    "        # Normalize the timestamp while preserving the ROBERT version.\n",
+    "        line = re.sub(\n",
+    "            r\"^(ROBERT v\\s+\\S+)\\s+\\d{4}/\\d{2}/\\d{2}\\s+\\d{2}:\\d{2}:\\d{2}\\s*$\",\n",
+    "            r\"\\1 <RUN_TIMESTAMP>\",\n",
+    "            line,\n",
+    "        )\n",
+    "\n",
+    "        # Normalize the input CSV path in the recorded command line.\n",
+    "        line = re.sub(\n",
+    "            r'(--csv_name\\s+)\"[^\"]+\"',\n",
+    "            r'\\1\"<INPUT_CSV>\"',\n",
+    "            line,\n",
+    "        )\n",
+    "\n",
+    "        # Normalize absolute paths used in output-location messages.\n",
+    "        if \"were stored in \" in line:\n",
+    "            line = re.sub(\n",
+    "                r\"were stored in .*$\",\n",
+    "                \"were stored in <OUTPUT_DIRECTORY>\",\n",
+    "                line,\n",
+    "            )\n",
+    "\n",
+    "        # Normalize module execution times.\n",
+    "        line = re.sub(\n",
+    "            r\"^Time (CURATE|GENERATE|VERIFY|PREDICT):\\s+\"\n",
+    "            r\"[0-9.]+\\s+seconds$\",\n",
+    "            r\"Time \\1: <EXECUTION_TIME>\",\n",
+    "            line,\n",
+    "        )\n",
+    "\n",
+    "        normalized_lines.append(line)\n",
+    "\n",
+    "    return \"\\n\".join(normalized_lines)\n",
+    "\n",
+    "\n",
+    "print(\"NORMALIZED DAT COMPARISON\")\n",
+    "print(\"=========================\")\n",
+    "\n",
+    "normalized_dat_results = {}\n",
+    "\n",
+    "for relative_path in dat_files:\n",
+    "    original_path = ORIGINAL_RUN / relative_path\n",
+    "    chatbob_path = CHATBOB_RUN / relative_path\n",
+    "\n",
+    "    original_normalized = normalize_dat_text(original_path)\n",
+    "    chatbob_normalized = normalize_dat_text(chatbob_path)\n",
+    "\n",
+    "    identical = original_normalized == chatbob_normalized\n",
+    "    normalized_dat_results[str(relative_path)] = identical\n",
+    "\n",
+    "    status = \"IDENTICAL\" if identical else \"DIFFERENT\"\n",
+    "    print(f\"{status:10} {relative_path}\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 29,
+   "id": "17ad1293",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "ROBERT OUTPUT VALIDATION SUMMARY\n",
+      "================================\n",
+      "Normalized DAT comparison: PASS\n",
+      "Scientific CSV comparison: PASS\n",
+      "Expected metadata difference: CURATE/CURATE_options.csv records a different input CSV path.\n",
+      "\n",
+      "Conclusion: The ChatBob-modified ROBERT 2.1.2 preserves the standard ROBERT scientific outputs for this test case.\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Final validation summary\n",
+    "\n",
+    "dat_pass = all(normalized_dat_results.values())\n",
+    "\n",
+    "csv_failures = []\n",
+    "\n",
+    "for relative_path, result in csv_comparison_results.items():\n",
+    "    if relative_path == \"CURATE/CURATE_options.csv\":\n",
+    "        continue\n",
+    "\n",
+    "    if not (\n",
+    "        result[\"same_shape\"]\n",
+    "        and result[\"same_columns\"]\n",
+    "        and result[\"numeric_differences\"] == 0\n",
+    "        and result[\"text_differences\"] == 0\n",
+    "    ):\n",
+    "        csv_failures.append(relative_path)\n",
+    "\n",
+    "print(\"ROBERT OUTPUT VALIDATION SUMMARY\")\n",
+    "print(\"================================\")\n",
+    "\n",
+    "print(f\"Normalized DAT comparison: {'PASS' if dat_pass else 'FAIL'}\")\n",
+    "print(f\"Scientific CSV comparison: {'PASS' if not csv_failures else 'FAIL'}\")\n",
+    "\n",
+    "print(\n",
+    "    \"Expected metadata difference: \"\n",
+    "    \"CURATE/CURATE_options.csv records a different input CSV path.\"\n",
+    ")\n",
+    "\n",
+    "if csv_failures:\n",
+    "    print(\"\\nFiles requiring investigation:\")\n",
+    "    for path in csv_failures:\n",
+    "        print(f\"  {path}\")\n",
+    "else:\n",
+    "    print(\n",
+    "        \"\\nConclusion: The ChatBob-modified ROBERT 2.1.2 preserves \"\n",
+    "        \"the standard ROBERT scientific outputs for this test case.\"\n",
+    "    )"
+   ]
   }
  ],
  "metadata": {

From 58090dd38545621d77f5f64c051468142d3fd5ec Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 14 Jul 2026 12:07:51 -0400
Subject: [PATCH 19/21] Updated project status files

---
 json-output-for-agent/AGENTS.md               | 112 ++++++++----
 json-output-for-agent/PROJECT_RULES.md        |  40 ++++
 json-output-for-agent/README.md               |  57 +++++-
 json-output-for-agent/TASKS.md                | 168 ++++++++++-------
 json-output-for-agent/json_schema_notes.md    |  99 ++++++++--
 json-output-for-agent/output_map.md           |  51 +++++-
 .../task_tracker_plain_english.md             | 173 ++++++++++++++++++
 7 files changed, 570 insertions(+), 130 deletions(-)

diff --git a/json-output-for-agent/AGENTS.md b/json-output-for-agent/AGENTS.md
index fd42932..f390c16 100644
--- a/json-output-for-agent/AGENTS.md
+++ b/json-output-for-agent/AGENTS.md
@@ -96,7 +96,7 @@ The purpose of the JSON artifacts is not to replace ROBERT outputs. The purpose
 The first proof of concept is:
 
 ```text
-CURATE/curate_audit.json
+JSON/curate_audit.json
 ```
 
 This file must capture the important evidence currently written to `CURATE_data.dat`, including:
@@ -115,7 +115,12 @@ This file must capture the important evidence currently written to `CURATE_data.
 - Pearson heatmap generated/skipped status,
 - runtime status.
 
-Only after CURATE works should this pattern be scaled to GENERATE, VERIFY, PREDICT, and AQME.
+This pattern has now been scaled through PREDICT.
+Current source-verified status:
+
+- implemented: CURATE, GENERATE, VERIFY, PREDICT,
+- not implemented: AQME, EVALUATE,
+- REPORT currently captures figure provenance only.
 
 ---
 
@@ -126,20 +131,26 @@ Module-level JSON files should be named as audit files, not generic summaries, b
 Preferred module-level files:
 
 ```text
-CURATE/curate_audit.json
-GENERATE/generate_audit.json
-VERIFY/verify_audit.json
-PREDICT/predict_audit.json
-AQME/aqme_audit.json
-REPORT/report_audit.json
+JSON/curate_audit.json
+JSON/generate_audit.json
+JSON/verify_audit.json
+JSON/predict_audit.json
+JSON/aqme_audit.json
+JSON/evaluate_audit.json
+JSON/report_audit.json
 ```
 
-Use `REPORT/report_audit.json` only if report-specific provenance is needed.
+Use `JSON/report_audit.json` only if report-specific provenance is needed.
+The currently implemented REPORT artifact is:
+
+```text
+JSON/report_figure_provenance.json
+```
 
 Supporting JSON artifacts may also exist, but they have different purposes:
 
 ```text
-dataset_profile.json
+JSON/dataset_profile.json
 ```
 
 Profiles the raw incoming dataset before ROBERT changes it. This is not a CURATE decision audit.
@@ -151,7 +162,7 @@ Profiles the raw incoming dataset before ROBERT changes it. This is not a CURATE
 Inventories generated files, paths, sizes, timestamps, and artifact types. This is not scientific decision evidence.
 
 ```text
-json_output_audit.json
+JSON/*_json_output_audit.json
 ```
 
 Records whether JSON artifacts were attempted and whether writing succeeded or failed. This is not ROBERT scientific evidence.
@@ -165,6 +176,12 @@ run_summary.json
 
 The exact names should be confirmed after inspecting existing ROBERT conventions.
 
+Architecture decision:
+
+- all ChatBob runtime JSON artifacts are written to the top-level `JSON/` folder,
+- module folders (`CURATE/`, `GENERATE/`, `VERIFY/`, `PREDICT/`, `AQME/`, `EVALUATE/`, `REPORT/`) remain standard ROBERT outputs,
+- wrapper archive manifests are generated in timestamped run archives and are not module-native runtime audits.
+
 ---
 
 ## Standard Output Preservation Rule
@@ -363,35 +380,6 @@ Example:
   "notes": []
 }
 ```
-
----
-
-## Likely JSON Artifacts
-
-Possible module-level files:
-
-```text
-CURATE/curate_summary.json
-GENERATE/generate_summary.json
-VERIFY/verify_summary.json
-PREDICT/predict_summary.json
-REPORT/report_summary.json
-```
-
-Possible run-level file:
-
-```text
-run_context.json
-```
-
-Possible file inventory:
-
-```text
-robert_file_manifest.json
-```
-
-The exact names should be confirmed after inspecting existing ROBERT conventions.
-
 ---
 
 ## File Timestamp Rule
@@ -502,6 +490,50 @@ If full tests are too slow, run the smallest meaningful test and explain what wa
 
 ---
 
+## Controlled Run Comparison Rule
+
+When validating that JSON-output changes do not alter ROBERT behavior, compare the modified branch against an unmodified ROBERT baseline.
+
+The comparison is valid only when both runs use:
+
+- the same ROBERT version or commit,
+- identical input CSV contents,
+- the same command-line options,
+- the same model settings and random seed,
+- and, where practical, the same Python dependency environment.
+
+The preferred comparison checks are:
+
+1. Compare standard file inventories.
+2. Compare primary `.dat` files exactly.
+3. Normalize only expected run-specific metadata:
+   - timestamps,
+   - absolute paths,
+   - execution times,
+   - trailing whitespace.
+4. Compare CSV files by:
+   - row and column structure,
+   - exact text values,
+   - numeric values within a strict tolerance.
+5. Treat changes to descriptors, models, data splits, metrics, predictions, uncertainty values, verification outcomes, or outliers as scientific differences requiring investigation.
+
+Do not claim that ChatBob changes preserve ROBERT behavior when the baseline and modified runs use different ROBERT versions.
+
+---
+
+## Upstream Integration Rule
+
+Before a long-lived feature branch diverges substantially from upstream:
+
+- fetch the latest upstream branch,
+- inspect new upstream changes,
+- merge or rebase only after protecting local work,
+- resolve conflicts by preserving current upstream ROBERT behavior plus additive JSON capture,
+- rerun controlled output comparisons,
+- and open a pull request for review before additional dependent work accumulates.
+
+---
+
 ## Documentation Tracking Requirement
 
 After meaningful progress, update:
diff --git a/json-output-for-agent/PROJECT_RULES.md b/json-output-for-agent/PROJECT_RULES.md
index 480f98f..595ec90 100644
--- a/json-output-for-agent/PROJECT_RULES.md
+++ b/json-output-for-agent/PROJECT_RULES.md
@@ -146,6 +146,46 @@ If a test is not run, say so clearly and explain why.
 
 ---
 
+## Controlled Scientific Comparison Rule
+
+A claim that JSON-output changes preserve ROBERT behavior must be based on a controlled comparison.
+
+Before comparing outputs, confirm:
+
+- both runs use the same ROBERT version or commit,
+- both input CSV files have identical contents,
+- both runs use the same command-line options,
+- model seeds and relevant settings match,
+- and dependency environments are sufficiently comparable.
+
+Compare:
+
+- the four primary `.dat` files,
+- curated CSV files,
+- model parameter and model database CSV files,
+- selected best-model files,
+- prediction CSV files.
+
+Raw `.dat` files may differ in timestamps, paths, execution times, and trailing whitespace. These values may be normalized for comparison, but scientific values must not be removed or normalized.
+
+Any difference in descriptors, data splits, selected models, metrics, verification outcomes, predictions, uncertainty values, or outlier identification must be investigated before declaring the implementation behavior-preserving.
+
+---
+
+## Pull Request Review Checkpoint
+
+When a feature branch has produced a validated, behavior-preserving milestone:
+
+- update the project documentation,
+- synchronize with the latest upstream branch,
+- rerun controlled comparisons,
+- open a pull request before substantial additional work accumulates,
+- and use the pull request to agree on integration, naming, output location, and schema direction.
+
+A pull request may remain open for design review before final merge approval.
+
+---
+
 ## Plain-English Update Rule
 
 After meaningful progress, update:
diff --git a/json-output-for-agent/README.md b/json-output-for-agent/README.md
index bcc6ccc..8eaa7ec 100644
--- a/json-output-for-agent/README.md
+++ b/json-output-for-agent/README.md
@@ -23,15 +23,23 @@ The project does not change ROBERT's scientific behavior.
 - `json_schema_notes.md`  
   Working notes about possible JSON structures.
 
-## Current Priority
+### Current Priority
 
-Preserve normal ROBERT output behavior while adding project-side JSON/export support.
+The immediate priority is to prepare the JSON-output work for upstream review.
 
-Current wrapper policy:
-- ROBERT still writes normal outputs in default root folders.
-- A timestamped archive wrapper duplicates generated outputs into:
-  - `json-output-for-agent/runs/<timestamp>_<input_csv_stem>/`
-- The archive is copy-only and does not replace ROBERT output paths.
+Current source-verified module-native runtime audit status:
+
+- Implemented: CURATE, GENERATE, VERIFY, PREDICT
+- Not implemented: AQME, EVALUATE
+- REPORT: figure provenance only (`JSON/report_figure_provenance.json`), no full report audit yet
+
+Next steps:
+
+1. Open a pull request from `json-output-for-agent`.
+2. Agree with Juanvi on the integration branch and JSON output location.
+3. Reconcile the documented implementation status of all module audit files.
+4. Review the current JSON structures against a small set of likely ChatBob questions.
+5. Build deterministic question-to-evidence retrieval before adding an LLM answer layer.
 
 ## Validation Source-Data Policy (Temporary)
 
@@ -45,6 +53,37 @@ Rules:
 
 Generated outputs must remain in normal root output folders and optional copy-only archives.
 
+
+## 2026-07-13 Controlled Run Comparison
+
+The ChatBob JSON-output branch was synchronized with upstream ROBERT 2.1.2 and compared against an unmodified ROBERT 2.1.2 run.
+
+Validation result:
+
+- all four primary ROBERT `.dat` files were identical after normalizing only timestamps, file paths, execution times, and trailing whitespace;
+- all scientific values in 28 matching CSV files were identical;
+- the only expected CSV difference was the recorded input file path in `CURATE/CURATE_options.csv`.
+
+For the tested regression case, the JSON-output implementation did not alter standard ROBERT scientific outputs.
+
+## 2026-07-14 In-Repo Verification Update
+
+Additional manual verification was completed in this repository after the 2026-07-13 comparison milestone.
+
+Confirmed:
+
+- structured JSON files were generated and reviewed for CURATE, GENERATE, VERIFY, PREDICT, and REPORT stages;
+- when the updated ROBERT version in this repo was run and compared against DAT files from original ROBERT, no DAT differences were observed.
+
+This confirmation supports the additive-behavior claim for the verified workflow scope.
+
+
+## Comparison Notebook
+
+`comparison/compare_robert_outputs.ipynb` compares two completed ROBERT runs.
+
+The copied ROBERT output folders are local validation data and are not committed.
+
 ## 2026-06-08 Validation Snapshot
 
 Validated with timestamped wrapper:
@@ -53,9 +92,9 @@ Validated with timestamped wrapper:
 
 Pass/fail summary:
 - PASS: Standard root outputs are still produced for CURATE/GENERATE/VERIFY/PREDICT.
-- PASS: JSON artifacts are produced (`CURATE/dataset_profile.json`, `CURATE/curate_audit.json`, `CURATE/json_output_audit.json`, archive manifests, `run_summary.json`).
+- PASS: JSON artifacts are produced (`JSON/dataset_profile.json`, `JSON/curate_audit.json`, `JSON/curate_json_output_audit.json`, archive manifests, `run_summary.json`).
 - PASS: JSON files open and required top-level fields are present.
-- PASS: `dataset_profile.json` includes `schema_version` and works for both regression and classification targets.
+- PASS: `JSON/dataset_profile.json` includes `schema_version` and works for both regression and classification targets.
 - PASS: No JSON-layer status text detected in standard `.dat` files.
 - PASS: Copy-only archive behavior confirmed via `wrapper_run.json` copy-mode statement.
 - PASS: Missing module folders are represented in manifests with `module_dir_exists=false` and `file_count=0`.
diff --git a/json-output-for-agent/TASKS.md b/json-output-for-agent/TASKS.md
index 4e8dd7d..3e21c04 100644
--- a/json-output-for-agent/TASKS.md
+++ b/json-output-for-agent/TASKS.md
@@ -18,37 +18,25 @@ Core principle:
 
 ## Current Priority
 
-Continue module-native runtime audit implementation one module at a time.
+Prepare the additive JSON-output implementation for upstream review while keeping the schema experimental.
 
-Completed module-native audit artifacts:
+Immediate priorities:
 
-* `CURATE/curate_audit.json`
-* `GENERATE/generate_audit.json`
-* `VERIFY/verify_audit.json`
-
-Current next module:
-
-* `PREDICT/predict_audit.json`
-
-Later modules:
-
-* `AQME/aqme_audit.json`
-* `EVALUATE/evaluate_audit.json`
-
-Deferred:
-
-* `REPORT/report_audit.json` or a run-level report audit.
-* REPORT should be revisited after the upstream evidence-producing modules are stable.
+1. Open a pull request before additional upstream conflicts accumulate.
+2. Document the controlled ROBERT 2.1.2 run comparison.
+3. Complete documentation reconciliation with source-verified module status.
+4. Review the current JSON structures against a small set of ChatBob user questions.
+5. Agree with Juanvi on output location, branch integration, and the scope of the first schema.
 
 ---
 
 ## Validation Standard for Each Module
 
-For each module-native audit artifact, confirm:
+For each module-native audit artifact in `JSON/`, confirm:
 
 * [ ] Standard `.dat` output is unchanged except timestamp/runtime.
 * [ ] Audit JSON opens as valid JSON.
-* [ ] Module `json_output_audit.json` records successful write.
+* [ ] Module `*_json_output_audit.json` records successful write.
 * [ ] JSON-layer text does not appear in standard `.dat` output.
 * [ ] Git diff shows additive audit capture only.
 * [ ] No ROBERT thresholds changed.
@@ -63,22 +51,23 @@ For each module-native audit artifact, confirm:
 
 ## Module-Native Audit Status
 
-This section tracks JSON files written during the ROBERT module run, not archive-side manifests created after copying outputs.
+This section tracks JSON files written during the ROBERT module run in `JSON/`, not archive-side manifests created after copying outputs.
 
 | Module   | Audit artifact                                       | Status          | Validation status | Notes                                                                                                                                   |
 | -------- | ---------------------------------------------------- | --------------- | ----------------- | --------------------------------------------------------------------------------------------------------------------------------------- |
-| CURATE   | `CURATE/curate_audit.json`                           | Implemented     | Validated         | Captures CURATE runtime evidence and curated-output metadata.                                                                           |
-| GENERATE | `GENERATE/generate_audit.json`                       | Implemented     | Validated         | Captures model generation, BO, PFI, best-model selection, outputs, and heatmap artifacts.                                               |
-| VERIFY   | `VERIFY/verify_audit.json`                           | Implemented     | Validated         | Captures VERIFY branch context, model context, y-mean, y-shuffle, one-hot tests, thresholds, pass/fail status, plots, and summary text. |
-| PREDICT  | `PREDICT/predict_audit.json`                         | Not implemented | Not validated     | Next module.                                                                                                                            |
-| AQME     | `AQME/aqme_audit.json`                               | Not implemented | Not validated     | Later module.                                                                                                                           |
-| EVALUATE | `EVALUATE/evaluate_audit.json`                       | Not implemented | Not validated     | Later module.                                                                                                                           |
-| REPORT   | `REPORT/report_audit.json` or run-level report audit | Deferred        | Not validated     | Revisit after upstream module audits are stable.                                                                                        |
+| CURATE   | `JSON/curate_audit.json`                             | Implemented     | Validated         | Captures CURATE runtime evidence and curated-output metadata.                                                                           |
+| GENERATE | `JSON/generate_audit.json`                           | Implemented     | Validated         | Captures model generation, BO, PFI, best-model selection, outputs, and heatmap artifacts.                                               |
+| VERIFY   | `JSON/verify_audit.json`                             | Implemented     | Validated         | Captures VERIFY branch context, model context, y-mean, y-shuffle, one-hot tests, thresholds, pass/fail status, plots, and summary text. |
+| PREDICT  | `JSON/predict_audit.json`                            | Implemented     | Validated (manual) | Source implementation confirmed; manual artifact review and DAT parity verification completed in-repo.                                   |
+| AQME     | `JSON/aqme_audit.json`                               | Not implemented | Not validated     | Later module.                                                                                                                           |
+| EVALUATE | `JSON/evaluate_audit.json`                           | Not implemented | Not validated     | Later module.                                                                                                                           |
+| REPORT   | `JSON/report_figure_provenance.json`                 | Partial         | Not validated     | Figure provenance is implemented; full module-native report audit is not implemented.                                                   |
 
 Notes:
 
 * Archive manifests and `run_summary.json` are copy-side artifacts.
 * Module-native audits are runtime evidence artifacts.
+* Module-native audits and JSON write-status files are written to the top-level `JSON/` folder.
 * Both are useful, but they answer different questions.
 * Archive manifests tell us what files were produced and copied.
 * Module-native audits tell us what ROBERT knew while it was running.
@@ -122,26 +111,26 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 * [x] Confirm insertion point in `curate.__init__`.
 * [x] Confirm helper file location: `robert/json_output_for_agent.py`.
-* [x] Confirm JSON output location: `CURATE/dataset_profile.json`.
+* [x] Confirm JSON output location: `JSON/dataset_profile.json`.
 * [x] Enforce standard ROBERT output protection rule for JSON layer.
 * [x] Implement `profile_input_dataset` helper function.
 * [x] Implement dataset profile measurement helper functions.
 * [x] Implement safe JSON writing helper function.
 * [x] Implement JSON output audit helper function.
 * [x] Add single JSON helper call in `curate.__init__`.
-* [x] Confirm `CURATE/dataset_profile.json` is created.
+* [x] Confirm `JSON/dataset_profile.json` is created.
 * [x] Confirm CURATE still completes when JSON write fails.
-* [x] Confirm JSON status is written only to `CURATE/json_output_audit.json`.
+* [x] Confirm JSON status is written only to `JSON/curate_json_output_audit.json`.
 * [x] Confirm `CURATE/CURATE_data.dat` contains no JSON-layer status messages.
 
 ### Done
 
 * [x] Implemented `robert/json_output_for_agent.py`.
 * [x] Added fail-soft hook in `robert/curate.py`.
-* [x] Validated baseline run creates `CURATE/dataset_profile.json`.
+* [x] Validated baseline run creates `JSON/dataset_profile.json`.
 * [x] Injected simulated JSON failure and confirmed standard CURATE outputs still complete.
 * [x] Removed JSON-layer writes to standard CURATE logger output.
-* [x] Added `CURATE/json_output_audit.json` as the only JSON-layer status channel.
+* [x] Added `JSON/curate_json_output_audit.json` as the only JSON-layer status channel.
 
 ---
 
@@ -209,7 +198,7 @@ This phase added one JSON artifact that profiles observable facts from the incom
 * [x] Choose CURATE as first module-native audit target.
 * [x] Propose exact files and functions to change.
 * [x] Wait for user approval.
-* [x] Implement `CURATE/curate_audit.json`.
+* [x] Implement `JSON/curate_audit.json`.
 * [x] Confirm existing ROBERT CURATE output is unchanged.
 * [x] Confirm audit JSON output is created.
 * [x] Confirm JSON output audit is created.
@@ -217,9 +206,9 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 ### Done
 
-* [x] `CURATE/curate_audit.json` implemented.
+* [x] `JSON/curate_audit.json` implemented.
 * [x] CURATE runtime evidence captured.
-* [x] CURATE JSON write status isolated to `CURATE/json_output_audit.json`.
+* [x] CURATE JSON write status isolated to `JSON/curate_json_output_audit.json`.
 * [x] CURATE validation completed.
 * [x] CURATE fault-injection validation completed for audit write failure.
 
@@ -231,7 +220,7 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 * [x] Propose implementation plan for GENERATE audit.
 * [x] Wait for user approval.
-* [x] Implement `GENERATE/generate_audit.json`.
+* [x] Implement `JSON/generate_audit.json`.
 * [x] Capture inputs and model-scan context.
 * [x] Capture BO workflow evidence.
 * [x] Capture PFI workflow evidence.
@@ -246,8 +235,8 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 ### Done
 
-* [x] `GENERATE/generate_audit.json` implemented.
-* [x] `GENERATE/json_output_audit.json` implemented for audit-write status.
+* [x] `JSON/generate_audit.json` implemented.
+* [x] `JSON/generate_json_output_audit.json` implemented for audit-write status.
 * [x] Standard GENERATE behavior validated against accepted baseline.
 * [x] GENERATE audit captures:
 
@@ -270,7 +259,7 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 * [x] Propose implementation plan for VERIFY audit.
 * [x] Wait for user approval.
-* [x] Implement `VERIFY/verify_audit.json`.
+* [x] Implement `JSON/verify_audit.json`.
 * [x] Capture inputs and threshold constants.
 * [x] Capture No_PFI and PFI branch context.
 * [x] Capture model context.
@@ -288,8 +277,8 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 ### Done
 
-* [x] `VERIFY/verify_audit.json` implemented.
-* [x] `VERIFY/json_output_audit.json` implemented for audit-write status.
+* [x] `JSON/verify_audit.json` implemented.
+* [x] `JSON/verify_json_output_audit.json` implemented for audit-write status.
 * [x] Standard VERIFY behavior validated against accepted baseline.
 * [x] VERIFY audit captures:
 
@@ -313,22 +302,22 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 ### To Do
 
-* [ ] Inspect current `predict.py` and `predict_utils.py` insertion points.
-* [ ] Propose implementation plan before coding.
-* [ ] Wait for user approval.
-* [ ] Implement `PREDICT/predict_audit.json`.
-* [ ] Capture input settings and model/source context.
-* [ ] Capture prediction CSV output metadata.
-* [ ] Capture prediction summary metrics.
-* [ ] Capture train/validation/test/external prediction evidence when available.
-* [ ] Capture uncertainty or variability evidence when available.
-* [ ] Capture SHAP artifact metadata when available.
-* [ ] Capture PFI artifact metadata when available.
-* [ ] Capture outlier evidence when available.
-* [ ] Capture y-distribution artifact metadata when available.
-* [ ] Capture Pearson heatmap metadata when available.
-* [ ] Capture generated plot/image paths.
-* [ ] Capture final `.dat` summary preview if useful.
+* [x] Inspect current `predict.py` and `predict_utils.py` insertion points.
+* [x] Propose implementation plan before coding.
+* [x] Wait for user approval.
+* [x] Implement `JSON/predict_audit.json`.
+* [x] Capture input settings and model/source context.
+* [x] Capture prediction CSV output metadata.
+* [x] Capture prediction summary metrics.
+* [x] Capture train/validation/test/external prediction evidence when available.
+* [x] Capture uncertainty or variability evidence when available.
+* [x] Capture SHAP artifact metadata when available.
+* [x] Capture PFI artifact metadata when available.
+* [x] Capture outlier evidence when available.
+* [x] Capture y-distribution artifact metadata when available.
+* [x] Capture Pearson heatmap metadata when available.
+* [x] Capture generated plot/image paths.
+* [x] Capture final `.dat` summary preview if useful.
 * [ ] Confirm existing `PREDICT_data.dat` is unchanged except timestamp/runtime.
 * [ ] Confirm prediction CSV outputs are unchanged.
 * [ ] Confirm image outputs are unchanged or only differ by normal timestamp/rendering metadata.
@@ -338,7 +327,11 @@ This phase added one JSON artifact that profiles observable facts from the incom
 
 ### Done
 
-* [ ] Not started.
+* [x] `JSON/predict_audit.json` implemented.
+* [x] `JSON/predict_json_output_audit.json` implemented for audit-write status.
+* [x] Manual review confirmed structured JSON generation for PREDICT in the current repo.
+* [x] Manual in-repo comparison against original ROBERT DAT files found no DAT differences.
+* [ ] Add formal automated validation tests for PREDICT audit content.
 
 ---
 
@@ -349,7 +342,7 @@ This phase added one JSON artifact that profiles observable facts from the incom
 * [ ] Inspect current `aqme.py` insertion points.
 * [ ] Propose implementation plan before coding.
 * [ ] Wait for user approval.
-* [ ] Implement `AQME/aqme_audit.json`.
+* [ ] Implement `JSON/aqme_audit.json`.
 * [ ] Capture input settings.
 * [ ] Capture descriptor-generation provenance where available.
 * [ ] Capture output file metadata.
@@ -372,7 +365,7 @@ This phase added one JSON artifact that profiles observable facts from the incom
 * [ ] Inspect current `evaluate.py` insertion points.
 * [ ] Propose implementation plan before coding.
 * [ ] Wait for user approval.
-* [ ] Implement `EVALUATE/evaluate_audit.json`.
+* [ ] Implement `JSON/evaluate_audit.json`.
 * [ ] Capture input settings.
 * [ ] Capture model evaluation context.
 * [ ] Capture model parameter/output metadata.
@@ -393,7 +386,8 @@ This phase added one JSON artifact that profiles observable facts from the incom
 ### To Do
 
 * [ ] Revisit REPORT only after upstream module-native audits are stable.
-* [ ] Decide whether REPORT needs its own `REPORT/report_audit.json`.
+* [ ] Decide whether REPORT needs its own `JSON/report_audit.json`.
+* [ ] Document the currently implemented report artifact `JSON/report_figure_provenance.json`.
 * [ ] Decide whether a run-level context JSON can replace some fragile report parsing.
 * [ ] Investigate current REPORT PDF/report parser failure separately.
 * [ ] Confirm required WeasyPrint/system-library environment for PDF generation if PDF validation is needed.
@@ -402,7 +396,8 @@ This phase added one JSON artifact that profiles observable facts from the incom
 ### Done
 
 * [ ] REPORT module-native audit not started.
-* [ ] Current REPORT issue identified as separate from CURATE, GENERATE, and VERIFY audit validation.
+* [x] `JSON/report_figure_provenance.json` is implemented as report-figure provenance capture.
+* [ ] Current REPORT issue identified as separate from CURATE, GENERATE, VERIFY, and PREDICT audit validation.
 
 ---
 
@@ -457,6 +452,51 @@ Goal:
 
 ---
 
+## Phase 13 — Controlled ROBERT Run Equivalence Validation
+
+### To Do
+
+* [x] Confirm both comparison runs use the same ROBERT version.
+* [x] Synchronize the ChatBob branch with upstream ROBERT 2.1.2.
+* [x] Run the same regression dataset through original and ChatBob ROBERT.
+* [x] Compare the four primary `.dat` files exactly.
+* [x] Normalize only timestamps, paths, runtime, and trailing whitespace.
+* [x] Confirm normalized `.dat` files are identical.
+* [x] Compare matching CSV files by shape, columns, text, and numeric values.
+* [x] Confirm best-model CSV files are identical.
+* [x] Confirm prediction CSV values are identical.
+* [x] Record the expected `csv_name` path difference in `CURATE_options.csv`.
+* [ ] Repeat the controlled comparison for one classification example.
+* [ ] Convert the comparison notebook checks into formal automated tests if appropriate.
+
+### Done
+
+* [x] Regression comparison completed using ROBERT 2.1.2 for both runs.
+* [x] Four normalized `.dat` files were identical.
+* [x] Scientific values in 28 matching CSV files were identical.
+* [x] ChatBob JSON-output additions did not change standard ROBERT scientific outputs for this test case.
+* [x] Additional manual in-repo verification (2026-07-14) reported no DAT differences versus original ROBERT.
+
+---
+
+## Phase 14 — Upstream Integration and Schema Review
+
+### To Do
+
+* [ ] Open a pull request from `json-output-for-agent`.
+* [ ] Share the run-comparison evidence with Juanvi.
+* [ ] Agree on whether the feature should merge into `master`, a development branch, or remain behind a feature branch temporarily.
+* [ ] Agree on the official JSON output location.
+* [ ] Inventory current JSON filenames, top-level keys, event types, and payload structures.
+* [ ] Define five initial user questions ChatBob should answer.
+* [ ] Map each question to its JSON evidence and original ROBERT source.
+* [ ] Identify the minimum schema changes required.
+* [ ] Avoid freezing a large schema before the question-to-evidence map is reviewed.
+* [ ] Build deterministic evidence-selection functions before adding LLM answer generation.
+
+---
+
+
 ## Validation Source-Data Policy
 
 For JSON-output validation runs, `databases/` is currently treated as a protected source-data folder.
diff --git a/json-output-for-agent/json_schema_notes.md b/json-output-for-agent/json_schema_notes.md
index 28e831a..6f286a6 100644
--- a/json-output-for-agent/json_schema_notes.md
+++ b/json-output-for-agent/json_schema_notes.md
@@ -105,31 +105,39 @@ The JSON files should be:
 
 ## Confirmed Baseline (2026-06-08)
 
-- `dataset_profile.json` is the raw-intake artifact and is captured before ROBERT modifies the incoming dataset.
+- `JSON/dataset_profile.json` is the raw-intake artifact and is captured before ROBERT modifies the incoming dataset.
 - Archive manifests and run summary JSONs are copy-only mirrors of generated outputs.
 - JSON schema is still experimental (`schema_version: 0.1`).
 
+## Confirmed Artifact Location Policy (2026-07-13)
+
+- all ChatBob runtime JSON artifacts are written to the top-level `JSON/` folder;
+- module-native runtime audit files in `JSON/` are distinct from wrapper-generated archive manifests;
+- standard ROBERT scientific outputs remain in module folders (`CURATE/`, `GENERATE/`, `VERIFY/`, `PREDICT/`, `AQME/`, `EVALUATE/`, `REPORT/`).
+
 ---
 
 ## Long-Term Module Audit Pattern (Design Direction)
 
 Planned pattern:
-- Keep `dataset_profile.json` as raw incoming data evidence.
+- Keep `JSON/dataset_profile.json` as raw incoming data evidence.
 - Add one module-specific audit JSON per ROBERT module over time.
 - Keep writes additive and fail-soft.
 - Keep JSON-layer status only in JSON audit files.
 - Never write JSON-layer status to standard `.dat`, `.csv`, image, or PDF outputs.
 
 Proposed future module audit files:
-- `CURATE/curate_audit.json`
-- `GENERATE/generate_audit.json`
-- `VERIFY/verify_audit.json`
-- `PREDICT/predict_audit.json`
-- `REPORT/report_audit.json`
+- `JSON/curate_audit.json`
+- `JSON/generate_audit.json`
+- `JSON/verify_audit.json`
+- `JSON/predict_audit.json`
+- `JSON/aqme_audit.json`
+- `JSON/evaluate_audit.json`
+- `JSON/report_audit.json`
 
 ---
 
-## Proposed CURATE Audit Schema (Design Only, Not Implemented)
+## CURATE Audit Schema: Original Design and Current Implementation
 
 Purpose:
 - Capture observable CURATE evidence without changing ROBERT behavior.
@@ -188,7 +196,76 @@ Design constraints:
 - If a reason/count is not observable from existing ROBERT state, mark as unavailable.
 - Audit status belongs only in JSON audit artifacts.
 
-Implementation status (2026-06-08):
-- `CURATE/curate_audit.json` is now implemented.
+Implementation status (2026-07-13):
+- `JSON/curate_audit.json`, `JSON/generate_audit.json`, `JSON/verify_audit.json`, and `JSON/predict_audit.json` are implemented.
+- `JSON/aqme_audit.json` and `JSON/evaluate_audit.json` are not implemented.
+- REPORT has figure provenance capture in `JSON/report_figure_provenance.json`; a full `JSON/report_audit.json` is not implemented.
 - Current implementation records direct observable fields and marks step-specific descriptor-removal counters as `unavailable`.
-- JSON-layer write status for this artifact is recorded in `CURATE/json_output_audit.json` with `artifact="curate_audit.json"`.
+- JSON-layer write status for this artifact is recorded in `JSON/curate_json_output_audit.json` with `artifact="curate_audit.json"`.
+
+---
+
+## Standard Output Preservation Validation
+
+A controlled regression comparison was completed on 2026-07-13 using:
+
+- unmodified ROBERT 2.1.2, and
+- ChatBob-modified ROBERT 2.1.2.
+
+Results:
+
+- all four primary `.dat` files were identical after normalizing only timestamps, paths, execution times, and trailing whitespace;
+- all scientific values in 28 matching CSV files were identical;
+- the only CSV text difference was the expected input path stored in `CURATE_options.csv`.
+
+This confirms that the JSON-output implementation is additive for the tested regression case.
+
+This result does not by itself prove that every JSON value is correct. JSON evidence must still be validated against the relevant ROBERT DAT, CSV, and in-memory source values.
+
+---
+
+## Question-Driven Schema Review
+
+The next schema step should begin with a small set of user questions rather than a large universal schema.
+
+Initial candidate questions:
+
+1. What model was selected?
+2. Which descriptors were used?
+3. How well did the model perform?
+4. Did the model pass the verification tests?
+5. Which points were identified as outliers?
+
+For each question, document:
+
+- the required JSON artifact,
+- the event type or section,
+- the required fields,
+- whether each field is direct, derived, or unavailable,
+- the original ROBERT DAT or CSV source,
+- the expected answer structure.
+
+Only make schema changes that are needed to answer these initial questions reliably.
+
+## Minimal Common Audit Envelope
+
+A possible common structure for module-native audit files is:
+
+```json
+{
+  "schema_version": "0.1",
+  "module": "GENERATE",
+  "artifact_type": "generate_audit",
+  "status": "completed",
+  "source_files": [],
+  "events": [
+    {
+      "event_type": "prepare_sets",
+      "evidence_level": "direct_or_derived",
+      "source_reference": null,
+      "payload": {}
+    }
+  ],
+  "runtime": {},
+  "unavailable_fields": []
+}
diff --git a/json-output-for-agent/output_map.md b/json-output-for-agent/output_map.md
index 9d9da52..6864b12 100644
--- a/json-output-for-agent/output_map.md
+++ b/json-output-for-agent/output_map.md
@@ -126,6 +126,14 @@ Why these are safest:
 - If JSON writes are added directly into critical loops, accidental performance impact is possible.
 - If JSON serialization is attempted on raw numpy/pandas objects without conversion, write failures can occur.
 
+## Current Runtime Audit Status (2026-07-13)
+
+- Canonical ChatBob runtime JSON location is the top-level `JSON/` folder.
+- Implemented module-native runtime audits: `JSON/curate_audit.json`, `JSON/generate_audit.json`, `JSON/verify_audit.json`, `JSON/predict_audit.json`.
+- Not implemented: `JSON/aqme_audit.json`, `JSON/evaluate_audit.json`.
+- REPORT currently provides `JSON/report_figure_provenance.json` only (no full report audit).
+- Wrapper-generated `*_manifest.json` and `run_summary.json` in timestamped archives are copy-side metadata, not module-native runtime audits.
+
 ## Proposed First Implementation Step
 
 Implement one read-only helper module first (no hooks yet), for example robert/json_output_for_agent.py, with:
@@ -140,7 +148,7 @@ Then add only one hook in CURATE save_curate after CURATE_options.csv write, bec
 What was added:
 - New helper module: robert/json_output_for_agent.py
 - New CURATE hook: robert/curate.py in `curate.__init__`, immediately after `load_variables(...)` and before `load_database(...)`
-- New output file in normal runs: CURATE/dataset_profile.json
+- New output file in normal runs: JSON/dataset_profile.json
 
 Why this insertion point was selected:
 - It is the earliest practical place with access to `csv_name`, `y`, and `ignore`.
@@ -149,30 +157,61 @@ Why this insertion point was selected:
 
 Standard ROBERT output protection rule (implemented):
 - The JSON layer does not write status messages to standard ROBERT outputs.
-- JSON-layer success/failure is written only to `CURATE/json_output_audit.json`.
+- JSON-layer success/failure is written only to `JSON/curate_json_output_audit.json`.
 - Standard outputs such as `CURATE/CURATE_data.dat`, curated CSVs, options CSV, and images remain untouched by JSON-layer status.
 
 Failure-tolerance validation completed:
-- Baseline run created normal CURATE outputs plus `dataset_profile.json`.
+- Baseline run created normal CURATE outputs plus `JSON/dataset_profile.json`.
 - A simulated JSON write failure was injected by monkeypatching `write_json` to raise.
 - CURATE still completed and produced standard outputs:
   - CURATE_data.dat
   - CURATE_options.csv
   - Pearson_heatmap.png
   - model-specific curated CSVs and general curated CSV
-- JSON-layer status was recorded in `CURATE/json_output_audit.json`:
+- JSON-layer status was recorded in `JSON/curate_json_output_audit.json`:
   - success events for normal runs
   - failure events with error type/message for simulated failures
 
 ## Open Questions
 
 - Should JSON export be always on, or behind an option flag?
-- Should JSON files live inside each module folder (CURATE, GENERATE, etc.) or in one central folder?
+- JSON file location has been decided: use the top-level `JSON/` folder.
 - Should each module write one summary JSON or multiple artifact JSON files?
 - Do we need a run-level manifest file that indexes every generated artifact path?
 - For REPORT, should we store only final data_score or also parsed intermediate values from get_predict_scores/get_verify_scores?
 - Should JSON writes fail-soft (warn and continue) to guarantee no behavior change in scientific outputs?
 
+
+## Controlled Output Comparison Update (2026-07-13)
+
+A completed unmodified ROBERT 2.1.2 run was compared with a completed ChatBob-modified ROBERT 2.1.2 run.
+
+Primary DAT comparison:
+
+- `CURATE/CURATE_data.dat`: identical after expected metadata normalization
+- `GENERATE/GENERATE_data.dat`: identical after expected metadata normalization
+- `VERIFY/VERIFY_data.dat`: identical after expected metadata normalization
+- `PREDICT/PREDICT_data.dat`: identical after expected metadata normalization
+
+Expected normalized differences:
+
+- run timestamps,
+- absolute input and output paths,
+- module execution times,
+- trailing whitespace.
+
+CSV comparison:
+
+- 28 matching CSV files were compared.
+- All scientific numeric and text values matched.
+- The only expected text difference was `csv_name` in `CURATE/CURATE_options.csv`.
+- Best-model and prediction CSV files were identical.
+
+Conclusion:
+
+For this regression test case, the additive JSON-output hooks did not change ROBERT's standard scientific outputs.
+
+
 ## Implementation Update (2026-05-28)
 
 Implemented now (wrapper-side, archive-only):
@@ -186,6 +225,6 @@ What this means for capture timing:
 - Current implementation captures after ROBERT run completion and after copy into timestamped archive.
 - This keeps normal ROBERT outputs untouched and ensures JSON reflects final saved artifacts.
 
-What is not implemented yet:
+What is not implemented yet as of 2026-05-28:
 - Module-native simultaneous JSON writes during `.dat`/CSV/image write points inside CURATE/GENERATE/VERIFY/PREDICT/REPORT.
 - That path is still optional for later if real-time event streaming is required.
diff --git a/json-output-for-agent/task_tracker_plain_english.md b/json-output-for-agent/task_tracker_plain_english.md
index 7c4639c..1c44196 100644
--- a/json-output-for-agent/task_tracker_plain_english.md
+++ b/json-output-for-agent/task_tracker_plain_english.md
@@ -480,6 +480,179 @@ Next suggested step:
 * Begin PREDICT planning only, with no implementation until the plan is reviewed and approved.
 
 
+### Entry 011
+
+Date: 2026-07-13
+
+Goal of this step:
+- Synchronize the ChatBob JSON-output branch with the current upstream ROBERT version.
+- Compare an unmodified ROBERT run with a ChatBob-modified ROBERT run.
+- Confirm whether the JSON-output additions change standard ROBERT scientific outputs.
+
+What changed:
+- Fetched the current upstream ROBERT repository.
+- Confirmed that upstream `master` contains ROBERT version 2.1.2.
+- Merged `upstream/master` into the `json-output-for-agent` branch.
+- Resolved one merge conflict in `robert/generate.py`.
+- Preserved both:
+  - the upstream classification handling added in ROBERT 2.1.2, and
+  - the additive ChatBob GENERATE audit capture.
+- Added a Jupyter notebook for comparing completed ROBERT output folders.
+- Compared an unmodified ROBERT 2.1.2 run with the ChatBob-modified ROBERT 2.1.2 run.
+
+Files changed:
+- ROBERT files brought in through the merge from `upstream/master`.
+- `robert/generate.py`, where the merge conflict was resolved.
+- `comparison/compare_robert_outputs.ipynb`.
+- Project documentation files associated with this update.
+
+Why this change was made:
+- An initial comparison mistakenly compared ROBERT 2.1.2 against the ChatBob branch while it was still based on ROBERT 2.1.0.
+- That version mismatch produced differences in prediction values and outlier reporting.
+- Synchronizing both runs to ROBERT 2.1.2 was necessary to isolate the effect of the ChatBob JSON additions.
+
+How this was tested:
+- Ran the same regression dataset through:
+  - unmodified ROBERT 2.1.2, and
+  - ChatBob-modified ROBERT 2.1.2.
+- Compared the four primary `.dat` files:
+  - `CURATE/CURATE_data.dat`
+  - `GENERATE/GENERATE_data.dat`
+  - `VERIFY/VERIFY_data.dat`
+  - `PREDICT/PREDICT_data.dat`
+- Normalized only expected run-specific values:
+  - timestamps,
+  - input paths,
+  - output paths,
+  - execution times,
+  - trailing whitespace.
+- Compared 28 matching CSV files.
+- Numeric CSV values were compared within a strict floating-point tolerance.
+- Text values were compared exactly.
+
+Confirmed results:
+- PASS: All four normalized `.dat` files were identical.
+- PASS: All scientific CSV files were identical within numerical tolerance.
+- PASS: CURATE outputs were unchanged.
+- PASS: GENERATE model files and selected best-model files were unchanged.
+- PASS: VERIFY outputs were unchanged.
+- PASS: PREDICT values and uncertainty values were unchanged.
+- EXPECTED DIFFERENCE: `CURATE/CURATE_options.csv` recorded a different input file path.
+- EXPECTED DIFFERENCE: Raw `.dat` files contained different timestamps, paths, and execution times.
+- The earlier PREDICT differences were caused by comparing ROBERT 2.1.0 with ROBERT 2.1.2, not by the ChatBob JSON additions.
+
+What this establishes:
+- For this regression test case, the ChatBob JSON-output implementation is additive.
+- It does not change the standard ROBERT scientific `.dat` or CSV outputs.
+
+What remains uncertain:
+- The same controlled comparison has not yet been documented for classification.
+- The current JSON structure still needs to be reviewed against the questions ChatBob should answer.
+- The long-term location and integration of the JSON outputs should be agreed with Juanvi.
+- A pull request should be reviewed before the branch diverges further from upstream.
+
+Next suggested step:
+- Open a pull request from `json-output-for-agent` for review.
+- Share the validation result with Juanvi.
+- Agree on the JSON output location and integration strategy.
+- Inspect the current JSON structures and map a small set of likely user questions to the evidence required to answer them.
+
+
+### Entry 012
+
+Date: 2026-07-13
+
+Goal of this step:
+- Reconcile documentation with current source implementation status after post-session coding.
+- Apply the confirmed architecture decision for artifact location.
+
+What changed:
+- Confirmed from source that module-native runtime audits are implemented for:
+	- CURATE,
+	- GENERATE,
+	- VERIFY,
+	- PREDICT.
+- Confirmed from source that module-native runtime audits are not implemented for:
+	- AQME,
+	- EVALUATE.
+- Confirmed REPORT currently writes figure provenance only (no full report audit).
+- Confirmed ChatBob runtime JSON artifacts are written to the top-level `JSON/` folder.
+- Updated project docs to remove stale status/path ambiguity and preserve the distinction between:
+	- module-native runtime audits,
+	- JSON write-status audits,
+	- wrapper-generated archive manifests,
+	- standard ROBERT outputs.
+
+Files changed:
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/AGENTS.md`
+- `json-output-for-agent/json_schema_notes.md`
+- `json-output-for-agent/output_map.md`
+- `json-output-for-agent/README.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- Earlier task/status documents were stale after implementation continued outside the previous agent session.
+- Documentation now reflects source-verified implementation status and canonical JSON artifact location.
+
+How this was tested:
+- Source inspection only (no ROBERT run, no tests).
+
+Confirmed results:
+- Runtime audit paths are documented using `JSON/` examples.
+- PREDICT is documented as implemented with validation still incomplete.
+- AQME and EVALUATE remain documented as not implemented.
+- REPORT is documented as figure-provenance-only at this stage.
+
+What remains uncertain:
+- Full audit-content validation for PREDICT remains pending.
+- AQME and EVALUATE audit validation remains pending because implementation is not present.
+
+Next suggested step:
+- Prepare a draft pull request with explicit validation boundaries and open design decisions.
+
+
+### Entry 013
+
+Date: 2026-07-14
+
+Goal of this step:
+- Record newly completed manual verification performed outside the agent session.
+
+What changed:
+- Confirmed manual review that structured JSON files were generated for:
+	- CURATE,
+	- GENERATE,
+	- VERIFY,
+	- PREDICT,
+	- REPORT.
+- Confirmed manual in-repo run comparison against original ROBERT DAT files showed no DAT differences.
+- Updated status docs so this verification is explicitly documented.
+
+Files changed:
+- `json-output-for-agent/README.md`
+- `json-output-for-agent/TASKS.md`
+- `json-output-for-agent/task_tracker_plain_english.md`
+
+Why this change was made:
+- The verification was completed outside the agent and needed to be captured as project evidence.
+
+How this was tested:
+- Documentation update only in this step.
+- Verification evidence source: user-confirmed manual run and DAT comparison in this repository.
+
+Confirmed results:
+- Structured JSON generation was reviewed for major workflow stages.
+- DAT comparison against original ROBERT reported no differences.
+
+What remains uncertain:
+- Automated tests for module-audit content are still pending.
+- AQME and EVALUATE module-native audits remain not implemented.
+
+Next suggested step:
+- Prepare draft pull request text that includes both the 2026-07-13 controlled comparison and 2026-07-14 in-repo manual verification.
+
+
 ---
 
 ## Template for Future Entries

From 41eb0e84d3bf612b2293018019cd5dbe13883286 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 14 Jul 2026 12:21:31 -0400
Subject: [PATCH 20/21] added databases directory to gitignore

---
 .gitignore | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index bae3260..1e12ad7 100644
--- a/.gitignore
+++ b/.gitignore
@@ -153,4 +153,7 @@ comparison/original_robert/
 comparison/chatbob_robert/
 
 # Locally generated JSON outputs
-JSON/
\ No newline at end of file
+/JSON/
+
+# Databases provided by Juanvi for testing
+/databases/
\ No newline at end of file

From b2e0b533b9daca5b6ef81a7dd1c591467dee51a5 Mon Sep 17 00:00:00 2001
From: ChrisCollison <cjcscha@rit.edu>
Date: Tue, 14 Jul 2026 12:24:31 -0400
Subject: [PATCH 21/21] removed databases files from version control, but
 they're still saved locally on my computer

---
 .../AQME-ROBERT_Ni_DFT_training_clasif.csv    |   39 -
 .../AQME-ROBERT_interpret_TOF_clasif.csv      |   19 -
 databases/Clasification/Boryl_DFT_dG.csv      |  142 -
 databases/Clasification/F_predict_outcome.csv | 4150 -----------------
 ...escriptors_multiple_outputs_reg_clasif.csv |   60 -
 .../AQME-ROBERT_A_predict_solubility.csv      | 1125 -----
 .../AQME-ROBERT_B_predict_barrier.csv         | 1902 --------
 .../AQME-ROBERT_Ni_DFT_training_reg.csv       |   30 -
 .../Regression/AQME-ROBERT_Pd_predict_QY.csv  |   24 -
 ...QME-ROBERT_Pd_predict_QY_External-test.csv |   16 -
 .../Regression/AQME-ROBERT_interpret_CO2.csv  |   20 -
 databases/Regression/A_predict_G-Exp.csv      |   19 -
 databases/Regression/B_predict_ddG.csv        |   20 -
 databases/Regression/C_predict_ee.csv         |  369 --
 .../Regression/C_predict_selectivity.csv      |   22 -
 databases/Regression/DFT_predict_ddG.csv      |   17 -
 databases/Regression/D_predict_ddG.csv        |   22 -
 databases/Regression/D_predict_integral.csv   | 1174 -----
 .../D_predict_integral_External-test.csv      |  208 -
 .../Database_original_predict_ddg.csv         |  154 -
 .../Database_original_predict_ddg_test.csv    |   18 -
 databases/Regression/E_predict_barrier.csv    | 1948 --------
 databases/Regression/E_predict_ddG.csv        |   27 -
 databases/Regression/F_predict_ddG.csv        |   30 -
 databases/Regression/G_predict_dG.csv         |   45 -
 databases/Regression/H_predict_ln-k.csv       |   45 -
 .../H_predict_ln-k_External-test.csv          |    8 -
 databases/Regression/Hvapor.csv               |  134 -
 .../LD50_database_cinthia_completed_DFT.csv   |   38 -
 .../heck-data-conformers_predict_ddG.csv      |   51 -
 databases/Regression/logKOW_DFT.csv           |  134 -
 31 files changed, 12010 deletions(-)
 delete mode 100644 databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
 delete mode 100644 databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
 delete mode 100644 databases/Clasification/Boryl_DFT_dG.csv
 delete mode 100644 databases/Clasification/F_predict_outcome.csv
 delete mode 100644 databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_A_predict_solubility.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_B_predict_barrier.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
 delete mode 100644 databases/Regression/AQME-ROBERT_interpret_CO2.csv
 delete mode 100644 databases/Regression/A_predict_G-Exp.csv
 delete mode 100644 databases/Regression/B_predict_ddG.csv
 delete mode 100644 databases/Regression/C_predict_ee.csv
 delete mode 100644 databases/Regression/C_predict_selectivity.csv
 delete mode 100644 databases/Regression/DFT_predict_ddG.csv
 delete mode 100644 databases/Regression/D_predict_ddG.csv
 delete mode 100644 databases/Regression/D_predict_integral.csv
 delete mode 100644 databases/Regression/D_predict_integral_External-test.csv
 delete mode 100644 databases/Regression/Database_original_predict_ddg.csv
 delete mode 100644 databases/Regression/Database_original_predict_ddg_test.csv
 delete mode 100644 databases/Regression/E_predict_barrier.csv
 delete mode 100644 databases/Regression/E_predict_ddG.csv
 delete mode 100644 databases/Regression/F_predict_ddG.csv
 delete mode 100644 databases/Regression/G_predict_dG.csv
 delete mode 100644 databases/Regression/H_predict_ln-k.csv
 delete mode 100644 databases/Regression/H_predict_ln-k_External-test.csv
 delete mode 100644 databases/Regression/Hvapor.csv
 delete mode 100644 databases/Regression/LD50_database_cinthia_completed_DFT.csv
 delete mode 100644 databases/Regression/heck-data-conformers_predict_ddG.csv
 delete mode 100644 databases/Regression/logKOW_DFT.csv

diff --git a/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv b/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
deleted file mode 100644
index 05b9b96..0000000
--- a/databases/Clasification/AQME-ROBERT_Ni_DFT_training_clasif.csv
+++ /dev/null
@@ -1,39 +0,0 @@
-code_name,reaction,C#C_C1_partial charges,C#C_C1_mulliken charges,C#C_C1_cm5 charges,C#C_C1_FUKUI+,C#C_C1_FUKUI-,C#C_C1_FUKUIrad,C#C_C1_s proportion,C#C_C1_p proportion,C#C_C1_d proportion,C#C_C1_Coordination numbers,C#C_C1_Dispersion coefficient C6,C#C_C1_Polarizability alpha,C#C_C1_FOD,C#C_C1_FOD s proportion,C#C_C1_FOD p proportion,C#C_C1_FOD d proportion,C#C_C2_partial charges,C#C_C2_mulliken charges,C#C_C2_cm5 charges,C#C_C2_FUKUI+,C#C_C2_FUKUI-,C#C_C2_FUKUIrad,C#C_C2_s proportion,C#C_C2_p proportion,C#C_C2_d proportion,C#C_C2_Coordination numbers,C#C_C2_Dispersion coefficient C6,C#C_C2_Polarizability alpha,C#C_C2_FOD,C#C_C2_FOD s proportion,C#C_C2_FOD p proportion,C#C_C2_FOD d proportion,C#C_max_partial charges,C#C_min_partial charges,C#C_max_mulliken charges,C#C_min_mulliken charges,C#C_max_cm5 charges,C#C_min_cm5 charges,C#C_max_FUKUI+,C#C_min_FUKUI+,C#C_max_FUKUI-,C#C_min_FUKUI-,C#C_max_FUKUIrad,C#C_min_FUKUIrad,C#C_max_s proportion,C#C_min_s proportion,C#C_max_p proportion,C#C_min_p proportion,C#C_max_d proportion,C#C_min_d proportion,C#C_max_Coordination numbers,C#C_min_Coordination numbers,C#C_max_Dispersion coefficient C6,C#C_min_Dispersion coefficient C6,C#C_max_Polarizability alpha,C#C_min_Polarizability alpha,C#C_max_FOD,C#C_min_FOD,C#C_max_FOD s proportion,C#C_min_FOD s proportion,C#C_max_FOD p proportion,C#C_min_FOD p proportion,C#C_max_FOD d proportion,C#C_min_FOD d proportion,total energy,HOMO-LUMO gap/eV,electronic energy,Dipole module/D,Total charge,HOMO,LUMO,Fermi-level/eV,Total dispersion C6,Total dispersion C8,Total polarizability alpha,Total FOD,MaxAbsEStateIndex,MaxEStateIndex,MinAbsEStateIndex,MinEStateIndex,qed,MolWt,HeavyAtomMolWt,ExactMolWt,NumValenceElectrons,NumRadicalElectrons,MaxPartialCharge,MinPartialCharge,MaxAbsPartialCharge,MinAbsPartialCharge,FpDensityMorgan1,FpDensityMorgan2,FpDensityMorgan3,BCUT2D_MWHI,BCUT2D_MWLOW,BCUT2D_CHGHI,BCUT2D_CHGLO,BCUT2D_LOGPHI,BCUT2D_LOGPLOW,BCUT2D_MRHI,BCUT2D_MRLOW,AvgIpc,BalabanJ,BertzCT,Chi0,Chi0n,Chi0v,Chi1,Chi1n,Chi1v,Chi2n,Chi2v,Chi3n,Chi3v,Chi4n,Chi4v,HallKierAlpha,Ipc,Kappa1,Kappa2,Kappa3,LabuteASA,PEOE_VSA1,PEOE_VSA10,PEOE_VSA11,PEOE_VSA12,PEOE_VSA13,PEOE_VSA14,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA5,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,EState_VSA1,EState_VSA10,EState_VSA11,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState10,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,FractionCSP3,HeavyAtomCount,NHOHCount,NOCount,NumAliphaticCarbocycles,NumAliphaticHeterocycles,NumAliphaticRings,NumAromaticCarbocycles,NumAromaticHeterocycles,NumAromaticRings,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumSaturatedCarbocycles,NumSaturatedHeterocycles,NumSaturatedRings,RingCount,MolLogP,MolMR,fr_Al_COO,fr_Al_OH,fr_Al_OH_noTert,fr_ArN,fr_Ar_COO,fr_Ar_N,fr_Ar_NH,fr_Ar_OH,fr_COO,fr_COO2,fr_C_O,fr_C_O_noCOO,fr_C_S,fr_HOCCN,fr_Imine,fr_NH0,fr_NH1,fr_NH2,fr_N_O,fr_Ndealkylation1,fr_Ndealkylation2,fr_Nhpyrrole,fr_SH,fr_aldehyde,fr_alkyl_carbamate,fr_alkyl_halide,fr_allylic_oxid,fr_amide,fr_amidine,fr_aniline,fr_aryl_methyl,fr_azide,fr_azo,fr_barbitur,fr_benzene,fr_benzodiazepine,fr_bicyclic,fr_diazo,fr_dihydropyridine,fr_epoxide,fr_ester,fr_ether,fr_furan,fr_guanido,fr_halogen,fr_hdrzine,fr_hdrzone,fr_imidazole,fr_imide,fr_isocyan,fr_isothiocyan,fr_ketone,fr_ketone_Topliss,fr_lactam,fr_lactone,fr_methoxy,fr_morpholine,fr_nitrile,fr_nitro,fr_nitro_arom,fr_nitro_arom_nonortho,fr_nitroso,fr_oxazole,fr_oxime,fr_para_hydroxylation,fr_phenol,fr_phenol_noOrthoHbond,fr_phos_acid,fr_phos_ester,fr_piperdine,fr_piperzine,fr_priamide,fr_prisulfonamd,fr_pyridine,fr_quatN,fr_sulfide,fr_sulfonamd,fr_sulfone,fr_term_acetylene,fr_tetrazole,fr_thiazole,fr_thiocyan,fr_thiophene,fr_unbrch_alkane,fr_urea
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diff --git a/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv b/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
deleted file mode 100644
index 1345e78..0000000
--- a/databases/Clasification/AQME-ROBERT_interpret_TOF_clasif.csv
+++ /dev/null
@@ -1,19 +0,0 @@
-code_name,Pt_Partial charge,Pt_Atom SASA,Pt_Buried volume,Pt_H bond H2O,Pt_Fukui+,Pt_Fukui-,Pt_Electrophil.,Pt_Normaliz. electrophil.,Pt_Normaliz. nucleophil.,Pt_Fukui_rad,Pt_Fukui dual,Pt_Dipole moment,Pt_Coord. numbers,Pt_Atom Polarizability,Pt_Atom FOD,Pt_Atom dispersion,Pt_Pyramidalization,Pt_Pyramidaliz. volume,HOMO-LUMO gap,HOMO,LUMO,IP,EA,Dipole module,SASA,G solv. in H2O,G of H-bonds H2O,Fermi-level,Polarizability,Total FOD,Hardness,Softness,Dispersion area,Dispersion volume,Chem. potential,Electrophilicity,Electrofugality,Nucleofugality,S0-T1 gap,TOF_class
-3aa,-0.054,0,89.3342,0,0.0802,0.1434,0.046,0.0597,-0.921,0.1118,-0.0632,0.1458,3.4859,35.5579,0.1979,57.4865,0.0283,0.62,9.019,-8.2966,0.7225,6.4233,-0.1628,4.8049,712.3052,-19.1857,-1.7646,-7.7129,426.5066,0.5297,6.5861,0.1518,615.7228,704.1218,-3.1303,0.7439,7.1672,0.9067,62.3734,1
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-[Pt(ICy)(dvtms)],0.1913,0.05,85.15,0,0.132,0.305,0.062,0.047,-1.6975,0.219,-0.173,0.3943,4.867,36.495,0.2167,49.4911,1.4438,10.4869,7.5131,-6.1384,1.3747,5.5657,-1.1812,5.3289,648.7219,-5.94,-0.76,-6.8499,358.7648,0.4555,6.7469,0.1482,550.0953,617.7407,-2.1922,0.3562,5.9219,1.5374,63.85,1
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-[Pt(IPr)(dvtms)],0.1766,0,89.89,0,0.014,0.301,0.0414,0.0076,-1.6369,0.158,-0.287,0.2909,4.592,36.325,0.3031,60.7519,0.0313,8.4823,7.1642,-6.4645,0.6997,5.4382,-0.4033,7.5307,782.4235,-7.18,-1.03,-7.1128,494.0579,0.7359,5.8415,0.1712,699.9681,828.9819,-2.5175,0.5425,5.9807,0.9458,61.92,0
-[Pt(IPr2)(dvtms)],0.1657,0,91.73,0,0.011,0.268,0.0381,0.0086,-1.4412,0.14,-0.257,0.2467,4.301,36.2,0.3785,70.1864,0.1267,7.5223,7.1397,-6.7004,0.4392,5.3775,0.2697,5.9309,1213.6877,-8.14,-1.26,-7.2735,925.5598,1.0924,5.1078,0.1958,1177.6851,1411.258,-2.8236,0.7804,6.1579,0.5107,55.97,0
-3ah,-0.0524,0,91.299,0,0.0408,0.1038,0.0313,0.0407,-0.6535,0.0719,-0.0631,0.1231,3.4994,35.5781,0.2012,69.6215,0.0323,0.7555,8.8104,-8.52,0.2905,6.2951,0.5043,4.3054,1399.098,-20.3294,-1.7327,-7.9932,1107.972,0.935,5.7908,0.1727,1383.7276,1650.3131,-3.3997,0.998,7.293,0.4937,63.0192,1
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diff --git a/databases/Clasification/Boryl_DFT_dG.csv b/databases/Clasification/Boryl_DFT_dG.csv
deleted file mode 100644
index 8fdecd8..0000000
--- a/databases/Clasification/Boryl_DFT_dG.csv
+++ /dev/null
@@ -1,142 +0,0 @@
-ID,NBOB,WBO,%VBur(B),HOMO/LUMO gap,Fermi Level,BDFEB-H,dG_HAT(IIa)
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diff --git a/databases/Clasification/F_predict_outcome.csv b/databases/Clasification/F_predict_outcome.csv
deleted file mode 100644
index 96038c4..0000000
--- a/databases/Clasification/F_predict_outcome.csv
+++ /dev/null
@@ -1,4150 +0,0 @@
-Name,Outcome,12,14,31,32,52,63,72,83,312,836,725,412,413,831,631,721,521,5213,7213,6312,8312,5214,7214,6314,8314,Atom1_Xvel,Atom1_Yvel,Atom1_Zvel,Atom2_Xvel,Atom2_Yvel,Atom2_Zvel,Atom3_Xvel,Atom3_Yvel,Atom3_Zvel,Atom4_Xvel,Atom4_Yvel,Atom4_Zvel,Atom5_Xvel,Atom5_Yvel,Atom5_Zvel,Atom6_Xvel,Atom6_Yvel,Atom6_Zvel,Atom7_Xvel,Atom7_Yvel,Atom7_Zvel,Atom8_Xvel,Atom8_Yvel,Atom8_Zvel,Mode1MWD,Mode1V,Mode2MWD,Mode2V,Mode3MWD,Mode3V,Mode4MWD,Mode4V,Mode5MWD,Mode5V,Mode6MWD,Mode6V,Mode7MWD,Mode7V,Mode8MWD,Mode8V,Mode9MWD,Mode9V,Mode10MWD,Mode10V,Mode11MWD,Mode11V,Mode12MDW,Mode12V,Mode13MWD,Mode13V,Mode14MWD,Mode14V,Mode15MWD,Mode15V,Mode16MWD,Mode16V,Mode17MWD,Mode17V,Mode18MWD,Mode18V
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diff --git a/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv b/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
deleted file mode 100644
index d96d8e9..0000000
--- a/databases/QDESCP_interpret_descriptors_multiple_outputs_reg_clasif.csv
+++ /dev/null
@@ -1,60 +0,0 @@
-code_name,Ru_Partial charge,Ru_Dipole moment,Ru_Electrophil.,Ru_Nucleophil.,Ru_Radical attack,Ru_SASA,Ru_Buried volume,Ru_H bond with H2O,Ru_s proportion,Ru_p proportion,Ru_d proportion,Ru_Coord. numbers,Ru_Polariz. alpha,Ru_FOD,Ru_Dispersion,Ru_Pyramidalization,Ru_Pyramidaliz. volume,HOMO-LUMO gap,HOMO,LUMO,IP,EA,Dipole module,Total charge,Global SASA,G solv. in H2O,G of H-bonds H2O,Fermi-level,Total polariz. alpha,Total FOD,Hardness,Softness,Electronegativity,Electrophil. idx,Nucleophilicity idx,Second IP,Second EA,S0-T1 gap,MolLogP,conv,sel,sel2,yield,TON,TON2
-CAAC.39_pre,0.1786,0.7359,0.051,0.0502,0.0506,0,0.9187,0,0.4261,0.6485,6.7688,4.0721,37.8053,0.5853,59.4042,0.701,5.9868,5.1569,-5.7725,-0.6156,6.1798,0.9831,2.2947,0,703.208,-16.3531,-1.5271,-8.4278,437.0795,1.3263,5.1967,0.1925,3.5814,1.2342,1.0908,9.9002,6.7125,30.7682,31.62678,56,35,0,20,65000,0
-CAAC.38_pre,0.1949,0.6902,0.0456,0.0429,0.0443,0,0.9408,0,0.425,0.646,6.765,4.1021,37.8109,0.5767,60.9026,0.9432,7.6949,5.3932,-5.9576,-0.5644,6.132,1.1668,1.8262,0,827.4086,-16.1891,-1.491,-8.5067,528.0644,1.4494,4.9652,0.2014,3.6494,1.3411,1.0379,9.3906,7.5014,31.7478,12.68078,80,89,0,71,237000,0
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-CAAC.09_pre,0.1883,0.7634,0.0505,0.0475,0.0495,0,0.9153,0,0.4278,0.6456,6.7691,4.1013,37.809,0.5825,58.2544,0.2129,2.5414,5.1328,-5.7819,-0.6491,6.1929,0.992,1.5464,0,649.0683,-16.1997,-1.5196,-8.4555,378.9,1.3365,5.2008,0.1923,3.5924,1.2408,1.0863,10.042,6.7103,30.1913,8.8717,37,86,0,32,110000,0
-NHC.102_pre,0.1117,0.7453,0.045,0.0578,0.0515,0,0.916,0,0.4189,0.6454,6.8055,4.1456,37.8748,0.5759,55.7266,0.0175,0.7219,5.2393,-5.5063,-0.267,6.0288,0.9187,2.1757,0,847.6604,-17.4178,-1.5666,-8.2727,520.1302,1.3339,5.1101,0.1957,3.4737,1.1807,1.1319,9.5241,7.3641,32.0152,11.80604,18,83,0,15,7500,0
-CAAC.08_pre,0.0817,0.542,0.0526,0.0587,0.0561,0,0.9788,0,0.4516,0.7224,6.7964,4.4066,37.9246,0.8074,74.6227,0.0137,0.1177,3.2124,-4.9765,-1.7641,5.6521,1.5573,2.7299,0,973.9722,-15.9138,-1.5985,-8.3868,765.6914,2.3339,4.0948,0.2443,3.6047,1.5866,0.9558,8.849,8.1386,18.4782,19.21837,37,91,1,34,34000,0
-sCAAC.19_pre,0.1639,0.6743,0.0467,0.0417,0.0442,0,0.957,0,0.4224,0.6549,6.7587,4.3435,37.8155,0.556,68.4682,0.3383,3.1612,5.298,-5.8326,-0.5346,6.1096,1.0266,2.6346,0,727.3132,-19.3192,-1.6451,-8.4312,476.1981,1.382,5.0831,0.1968,3.5681,1.2524,1.0858,9.6955,7.0155,31.392,10.94198,63,98,1,61.7,1234800,1
-sCAAC.14_pre,0.2238,0.7475,0.0471,0.0374,0.0423,0,0.9581,0,0.4304,0.6544,6.752,4.0836,37.7842,0.5582,68.2988,0.953,7.869,5.2371,-5.8053,-0.5683,6.0645,0.9579,1.5541,0,745.6569,-16.2446,-1.4932,-8.3886,494.5896,1.3596,5.1067,0.1958,3.5112,1.2071,1.1139,9.562,6.9033,31.1747,11.72252,56,97,1,54.3,1086400,1
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-CAAC.05_pre,0.1088,0.5369,0.0676,0.0484,0.058,0,0.9847,0,0.4518,0.7186,6.8089,4.398,37.9212,0.7842,73.7783,0.0362,0.3034,3.2162,-4.9687,-1.7525,5.6643,1.433,0.6032,0,911.1868,-16.8273,-1.5328,-8.3714,717.625,2.1155,4.2313,0.2364,3.5487,1.4882,0.997,9.0002,7.6973,19.9293,16.02341,57,89,0,51,51000,0
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-CAAC.33_pre,0.1731,0.6887,0.0495,0.0484,0.049,0,0.9408,0,0.422,0.6521,6.774,3.9952,37.8228,0.5871,60.8049,0.959,8.2367,5.2357,-5.8129,-0.5772,6.0916,0.9811,2.2351,0,846.7898,-18.3296,-1.6607,-8.391,534.5646,1.3843,5.1104,0.1957,3.5363,1.2235,1.1026,9.5265,6.9426,31.1436,12.72608,68,87,0,59,197000,0
-CAAC.29_pre,0.1689,0.6953,0.0477,0.0453,0.0465,0,0.9529,0,0.4232,0.6626,6.7643,4.3191,37.83,0.5558,62.5918,0.5021,4.4955,5.3886,-5.9103,-0.5217,6.1388,0.9951,1.7335,0,724.6387,-17.569,-1.4731,-8.4223,464.9142,1.3464,5.1437,0.1944,3.567,1.2369,1.092,9.8108,6.9723,31.9497,10.83758,35,92,1,33,108000,0
-CAAC.28_pre,0.2051,0.7344,0.0478,0.0441,0.0454,0,0.9481,0,0.429,0.659,6.749,4.0491,37.79,0.5672,64.2508,0.9613,8.066,5.2147,-5.7424,-0.5277,6.1631,0.972,1.6366,0,701.1586,-16.5605,-1.4668,-8.4209,441.7032,1.3456,5.1911,0.1926,3.5675,1.2259,1.0965,9.8619,6.901,31.5608,10.1935,44,89,0,39,132000,0
-CAAC.19_pre,0.2012,0.7566,0.0475,0.0438,0.0463,0,0.9324,0,0.4289,0.6502,6.7629,4.0597,37.8214,0.5601,60.0174,0.9509,7.902,5.3438,-5.9504,-0.6066,6.1414,0.9615,1.5779,0,712.3262,-16.5281,-1.4471,-8.4196,437.1977,1.3042,5.1799,0.1931,3.5514,1.2174,1.1027,9.8806,6.7749,31.6684,11.02788,16,97,1,15,50000,0
-NHC.112_pre,0.1004,0.7671,0.035,0.053,0.0438,0,0.9176,0,0.421,0.6656,6.7237,4.2358,37.7793,0.5852,56.9963,0.015,1.6486,5.0703,-5.3611,-0.2908,5.9324,1.0536,3.6687,0,759.1464,-23.1392,-1.8439,-8.2655,428.6957,1.4759,4.8788,0.2049,3.493,1.2504,1.0983,9.63,7.2814,30.2116,9.18039,19,71,0,13,6700,0
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-NHC.117_pre,0.1691,0.7392,0.0261,0.0511,0.0392,0,0.9306,0,0.427,0.6821,6.6837,4.1657,37.757,0.6368,61.6369,0.0514,2.2751,4.3111,-4.882,-0.5709,5.7679,1.1648,6.3262,0,761.525,-26.1045,-1.9602,-8.1714,468.0263,1.6854,4.6031,0.2172,3.4663,1.3052,1.0796,9.3905,7.6329,29.1235,10.80526,33,98,1,32,32000,0
-CAAC.15_pre,0.1382,0.6725,0.0474,0.0462,0.0474,0,0.9348,0,0.4222,0.6625,6.7726,4.4546,37.8582,0.5663,60.1805,0.068,0.6738,5.3222,-5.8499,-0.5277,6.1035,0.9125,2.2823,0,681.0811,-17.9272,-1.6406,-8.3701,401.8891,1.314,5.1911,0.1926,3.508,1.1853,1.1239,9.8933,6.6622,31.1721,9.70634,26,86,0,22,73000,0
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-CAAC.24_pre,0.1985,0.7146,0.0467,0.0443,0.0455,0,0.9471,0,0.4283,0.6599,6.75,4.0294,37.798,0.5652,64.0179,0.8848,7.2641,5.3124,-5.8304,-0.5179,6.1767,0.97,2.0879,0,695.1582,-16.7507,-1.4675,-8.4293,441.6401,1.3412,5.2067,0.192,3.5734,1.2263,1.0954,9.8838,6.9039,31.912,10.3644,57,94,1,54,180000,0
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diff --git a/databases/Regression/AQME-ROBERT_A_predict_solubility.csv b/databases/Regression/AQME-ROBERT_A_predict_solubility.csv
deleted file mode 100644
index 6c719e4..0000000
--- a/databases/Regression/AQME-ROBERT_A_predict_solubility.csv
+++ /dev/null
@@ -1,1125 +0,0 @@
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-Estradiol,-5.03,-58.99102740749045,4.186891360444429,-59.81684132331328,3.20626879441496,0.0,-10.06503378658314,-5.878144831988527,-7.971638683608369,17640.598488945303,405882.7856135318,200.7634167767672,0.053801251354931,9.518316562736208,9.518316562736208,1.21609037468931,-4.8359569869614525,0.757169743555686,272.3879999999997,248.196,272.17763000800045,108.0,0.0,0.2930923246819,-0.5079560321952991,0.5079560321952991,0.2930923246819,1.45,2.45,3.3,-8.960090235094316e-17,-0.2437585242716,-8.709591734221401e-17,-2.887346265502284,-1.381720304230907e-16,-2.816348797483687,-6.470754468014818e-17,-1.117803923305758,2.945165557025562,2.547205329303218,1451.4257327470716,34.878315177510856,33.816496580927726,9.816496580927726,19.235416320188733,17.47474487139159,5.658248290463863,4.408248290463863,4.408248290463863,3.243686217847897,3.243686217847897,2.241108627077939,2.241108627077939,-1.02,513069566.5201672,2.902268906370586,4.2366779154371,1.604791759224291,154.27431505634252,10.217616382214423,5.749511833283905,0.0,1.431199657232634,1.431199657232634,0.0,0.0,0.0,0.0,0.0,12.894310824958977,84.54615333218287,24.67365401106396,11.563052251630868,40.37430461795928,0.0,2.862399314465268,0.0,17.202905840122938,57.06341723758501,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,19.160033723629684,6.372924901329379,17.202905840122938,85.89406552844444,18.127256122989884,0.0,0.0,0.0,40.46,109.26999401737574,4.11227566851066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,28.906811881699447,207.2639714090156,0.0,0.0,8.232522811951021,-7.955262358801546,-15.225083666450464,-4.339652620307381,-31.418885529737366,-4.55761004566989,0.0,0.6666666666666661,20.0,2.0,2.0,3.0,0.0,3.0,1.0,0.0,1.0,2.0,2.0,2.0,3.0,2.0,0.0,2.0,4.0,3.609200000000002,78.73060000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dieldrin,-6.29,-61.15146368803409,3.748171934877708,-61.57229673577029,1.534070946375119,0.0,-11.289163624053025,-7.541005070063872,-9.41508337659067,17308.304926823967,559309.9677533659,197.3916651045872,0.088343629230888,9.133510802469136,9.133510802469136,0.5535981985386731,-3.116581790123456,0.342677786322823,380.9129999999998,372.84899999999993,377.8706309560002,104.0,0.0,0.166359047693806,-0.368961262472871,0.368961262472871,0.166359047693806,1.0,1.421052631578947,1.842105263157894,13.847571881845562,-0.167312233248861,0.5773965852943951,-2.629165098629892,1.041159595753382,-2.6858242129964243,4.035789485073988,-0.9281377317364512,3.06916444742184,2.055400540248568,852.3218377531257,20.8618073195658,16.676035128519224,13.211608804629954,11.77249092208876,9.292141709491544,7.559928547546909,4.904614590040697,8.121794472533859,4.174712663855204,8.253517265405948,3.284183872888614,5.985024001430135,1.44,639402.0984958394,7.34026470190248,3.201411116345963,0.9859582678778772,151.20776207850122,4.736862953800049,9.748344582882218,4.33335411348544,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,46.40375956093006,29.94875564278169,8.224551337021321,24.966125870467607,15.702931403161807,69.60563934139509,0.0,0.0,23.575830741452314,32.61465965159701,0.0,10.064572704227194,0.0,0.0,0.0,0.0,0.0,69.60563934139509,26.241734750267632,4.736862953800049,23.575830741452314,17.338993350691137,10.064572704227194,0.0,0.0,0.0,12.53,66.25506309727652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,85.30857074455687,72.39404872134038,38.49266691861929,-5.213333333333331,-1.107196397077347,0.0,-12.069984567901232,0.0,-8.496201341647769,0.0,0.0,0.833333333333333,19.0,0.0,1.0,4.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,3.0,1.0,4.0,5.0,4.4814000000000025,77.57500000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Rotenone,-4.42,-84.90216434092552,2.028596396103884,-85.99025130197465,6.450995065992153,0.0,-9.882426509050475,-7.853854446146264,-8.868119316276836,29983.22120290436,717420.227872329,266.8115464196049,0.3744130966601,14.548638445347269,14.548638445347269,1.136329374553719,-3.894057067271355,0.7399961156347871,394.4229999999998,372.2470000000002,394.1416384240006,150.0,0.0,0.177566144530348,-0.492854165498291,0.492854165498291,0.177566144530348,1.310344827586206,2.172413793103448,2.96551724137931,11.07766373244402,-0.245819872498475,4.4463996646752586e-18,-2.604136964780411,1.236682637505092e-16,-2.707677859583373,1.684707334778392,-0.9470144920002992,3.125580558312811,1.900874119857032,1926.2303628190632,39.195787943777134,35.94948974278318,13.94948974278318,22.7105026292538,18.74536559755125,7.745365597551247,5.745365597551247,5.745365597551247,4.136043749344665,4.136043749344665,2.896566719598167,2.896566719598167,-3.149999999999999,17240138836.232285,5.9376666520980255,6.439971855498316,2.584753265743277,199.4343633424217,23.684314769000245,35.96755679666798,17.28226861293275,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.531038962001867,30.55225277035483,31.766797929407986,47.46545099354881,58.63554018881697,5.783244946364939,0.0,0.0,0.0,31.27881075788812,20.634890160681465,52.964172797815294,0.0,28.747559166419524,23.684314769000245,0.0,28.747559166419524,0.0,38.578171160946376,6.372924901329379,0.0,64.38742969756647,36.27381832272431,0.0,0.0,0.0,63.22,139.40867782916936,6.165295740242042,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,47.73338149477485,204.98050386089847,0.0,14.548638445347269,0.0,-5.3845567795744,-12.167226838514855,-5.348641861428364,-11.129481207335736,-9.008926803238808,-6.990308816153688,0.347826086956521,29.0,0.0,6.0,0.0,3.0,3.0,2.0,0.0,2.0,6.0,0.0,6.0,6.0,0.0,0.0,0.0,5.0,3.703300000000002,105.90450000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-pyrrolidone,1.07,-19.1532079,5.19571484,-19.3843837,5.827,0.0,-10.8141,-5.6183,-8.2162,1465.359829,32287.73022,56.884029,0.0131,10.94152777777778,10.94152777777778,0.284722222222222,-3.015046296296296,0.436835527234854,85.10599999999997,78.05,85.052763844,34.0,0.0,0.219562477810732,-0.356091062205769,0.356091062205769,0.219562477810732,2.166666666666666,3.0,3.166666666666666,8.47356212456913e-33,-0.185759360410464,-8.526418862411407e-17,-2.431079608693292,-1.4653484382706688e-16,-2.548530204284762,-2.2513454027721e-17,-0.992052442360192,2.048043112900918,3.309033603783233,261.2181569982583,10.654700538379252,9.85546188596382,2.855461885963821,5.565384140902211,4.848551336231848,1.401337740731889,0.7787593621584611,0.7787593621584611,0.382781380516725,0.382781380516725,0.18809153997711,0.18809153997711,-0.53,430.0890537091929,0.702861031672485,1.285754080777049,0.5057254621854761,46.432480634555,5.309813353288376,0.0,1.4118420783282,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,6.372924901329379,21.09433592266664,0.0,14.430930599421345,5.9071797293515065,0.0,5.309813353288376,0.0,12.74584980265876,6.496859684315945,0.0,0.0,0.0,5.309813353288376,0.0,0.0,0.0,12.404039413667451,4.794537184071822,0.0,20.97040113968008,0.0,1.4118420783282,0.0,0.0,29.1,25.14988921632621,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,9.636393415349522,49.19736111111111,0.0,10.94152777777778,-0.284722222222222,0.0,-1.4976851851851851,0.0,-6.002893518518517,-2.936921296296296,0.0,0.75,6.0,1.0,2.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,0.0,1.0,1.0,1.0,-0.1036,22.2437,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chloronapthalene,-4.14,-29.53087521,3.18342177,-30.02634228,2.868,0.0,-10.4329,-7.2495,-8.8412,5496.684771,151942.324489,119.676728,0.1356,7.747222222222222,7.747222222222222,0.118518518518518,-0.484145880574452,0.5564479696593141,162.61900000000003,155.56299999999996,162.023627904,54.0,0.0,0.064498331632916,-0.084321029719474,0.084321029719474,0.064498331632916,1.0,1.727272727272727,2.545454545454545,11.232612777736438,-0.092704299539196,0.516963578466159,-2.207959451924058,0.597510870615624,-1.9965315106401,3.038819527002655,-0.41845138159791,2.350090679770045,3.21612464494415,567.2012473731268,13.773502691896258,12.377964473009229,6.133893419027681,8.285468820183675,6.438982236504613,3.31694670951384,1.938982236504613,2.31694670951384,1.219491118252306,1.40847335475692,0.75836833868923,0.9001050160676901,-1.01,8859.84186273307,2.494724229166905,2.554171088486388,1.218047188717434,80.2511273792885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.81303342854899,22.857285844256182,5.022633313741326,9.59530989319154,9.59530989319154,22.373388319162107,0.0,0.0,0.0,0.0,0.0,47.31956426738439,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,9.59530989319154,42.29693095364306,5.022633313741326,10.772448428929591,0.0,0.0,36.25451224597977,0.0,0.0,21.83750045033421,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,53.52005416981607,5.730704207608968,0.0,-0.537101284958426,0.0,0.0,-2.935879314688837,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,3.493200000000001,48.95800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Pentene ,-2.68,-15.770993955828668,5.391069236071207,-16.040130639823897,0.499646279945661,0.0,-10.768877578755616,-5.377830597850878,-8.07333989979104,1656.5207038902145,35681.77993649866,62.60223316279677,0.009483719729924,7.16724537037037,7.16724537037037,1.242476851851851,-3.315046296296296,0.435603826984966,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.056959434945119,-0.103083151474651,0.103083151474651,0.056959434945119,2.8,3.8,4.4,-0.080193819237135,-0.247571446430799,-0.698552854843524,-2.523028182420343,-0.6405087202819311,-2.375262941026011,-0.243795693001127,-1.10081733138629,1.9969866616577208,5.492656712039698,266.0275602238896,12.654700538379252,12.5,2.5,6.354059275497024,6.0,1.0,0.375,0.375,0.125,0.125,0.03125,0.03125,-0.26,678.9754649636253,0.351194803048505,3.74,3.740000000000001,47.559121454909885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,19.276888764660622,6.372924901329379,9.59530989319154,4.11227566851066,13.7075855617022,0.0,0.0,0.0,0.0,19.59774191995444,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.30532748165663,12.583110708037434,0.0,0.0,0.0,0.0,32.18085262799187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.39212962962964,0.0,0.0,0.0,0.0,0.0,-1.288310185185184,-6.51238425925926,-4.508101851851852,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.9725,25.10499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Primidone,-2.64,-46.86150011883512,4.4329726613725935,-47.52180207454222,8.226592622738604,0.0,-10.907105682683795,-6.4741682666393885,-8.690636974661592,9935.672149098524,232843.2894608499,153.84450683311937,0.070136309977225,13.066216931216928,13.066216931216928,0.6610166288737711,-4.016576908541197,0.711644839176064,218.2560000000001,204.144,218.105527688,84.0,0.0,0.24107687820318,-0.337465719619899,0.337465719619899,0.24107687820318,1.5,2.125,2.6875,10.541771065205891,-0.247527638977813,-1.3923437548285653e-17,-2.617561115484641,1.3827191643618261e-16,-2.858606837258973,2.442921976355002e-16,-1.060789326686648,2.6328345509292923,3.195183431627887,888.825804283546,23.77350269189626,21.710923771927643,7.710923771927642,13.306194762347364,10.947102672463696,4.052675481463779,2.808911926566945,2.808911926566945,2.007186906265383,2.007186906265383,1.195805014387401,1.195805014387401,-1.839999999999999,1136331.3921810824,2.884031454103089,3.962630035579767,1.377313868060839,113.82369348647704,10.619626706576751,0.0,8.23867462605318,11.814359458703011,0.0,0.0,9.589074368143644,0.0,0.0,0.0,37.06398565561216,11.936376393026377,6.853792780851101,16.21610436049405,28.86186119884268,11.814359458703011,0.0,10.619626706576751,0.0,18.63980748802184,6.620794467302512,35.77554503001347,0.0,0.0,10.619626706576751,0.0,0.0,0.0,18.435153926005523,15.004064837540422,0.0,35.2373711843647,30.21209353831648,2.823684156656401,0.0,0.0,58.2,83.47013315061758,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.27278683069904,108.23606527410348,0.0,26.132433862433857,-1.322033257747543,-5.254166666666667,-4.276563681027966,-5.863021056416391,-4.016576908541197,-7.302804232804236,0.0,0.333333333333333,16.0,2.0,4.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,2.0,4.0,3.0,0.0,1.0,1.0,2.0,0.537899999999999,59.56340000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tetradecane,-7.96,-45.30751930514957,12.266660557176778,-45.9850606950529,0.029440216784949,0.0,-11.095797788410495,1.170861473870449,-4.962468157270023,12819.80108899281,268183.394224067,168.1998746459061,0.0,8.06446168745276,8.06446168745276,4.057468792504069,-4.983813421201819,0.373103583817436,198.39400000000023,168.15399999999997,198.23475096,86.0,0.0,0.026652986394548,-0.065382383222792,0.065382383222792,0.026652986394548,0.5714285714285711,0.8571428571428571,1.142857142857142,-0.120118800631262,-0.249292507307984,-0.747142639626571,-2.742707425759421,-0.7046328246808281,-2.588641713546223,-0.397284500694477,-1.176300713969864,2.75326053202061,7.515772328190157,962.5950814611568,37.0,37.0,7.0,18.25,18.25,3.25,1.5,1.5,0.6875,0.6875,0.3125,0.3125,0.0,78668519.46516882,1.279610600324499,13.0,12.0,133.63261352001973,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,90.17888305054392,0.0,41.122756685106616,0.0,41.122756685106616,0.0,0.0,0.0,0.0,90.17888305054392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,131.3016397356504,0.0,0.0,0.0,0.0,0.0,90.17888305054392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.122756685106616,232.6355352541994,0.0,0.0,0.0,0.0,0.0,0.0,-57.0205976691913,-8.114937585008143,0.0,1.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,5.707400000000006,66.75200000000007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chloropropane,-1.41,-14.55101464,6.87243087,-14.70365264,2.7880000000000003,0.0,-11.2191,-4.3467,-7.7829,1194.428777,31587.93892,51.812812,0.002,6.869598765432099,6.869598765432099,2.902777777777777,-3.000192901234568,0.38654183387765,78.54199999999997,71.486,78.023627904,26.0,0.0,0.046588674437136,-0.123611770988702,0.123611770988702,0.046588674437136,2.25,2.75,2.75,-2.115502175389744e-15,-0.244626362543313,-0.062050087191705,-2.465560633017596,-2.5356616063648134e-17,-2.428266275389713,-1.7813708027190581e-16,-1.058626374109507,1.581285394678159,4.748408577925169,124.74512589171296,9.5,8.877964473009227,2.633893419027681,4.5,4.188982236504613,1.06694670951384,0.313982236504613,0.6919467095138401,0.0,0.0,0.0,0.0,0.29,88.55198210197693,0.438549215604609,1.593951367781155,45.31259215219977,41.607194984679154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,13.70378423459136,14.948449400598948,0.0,9.59530989319154,11.600939890232516,0.0,0.0,0.0,19.05692374199877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.35313950740741,0.0,0.0,23.299094127782897,0.0,0.0,0.0,0.0,0.0,19.05692374199877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,46.73418209876543,5.030092592592592,0.0,-2.902777777777777,0.0,0.0,0.0,0.0,-6.000385802469136,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.6336,20.989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylbutanol,-0.47,-20.894314740665354,12.200269371592851,-21.155741685349508,2.117615573115942,0.0,-11.03260222310016,1.167657126453093,-4.932497634835432,2121.318898631044,43711.75089017794,67.95980134791414,0.0,7.515625,7.515625,3.456666666666666,-3.791666666666667,0.5340885234757721,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.210050626268111,-0.396099194994738,0.396099194994738,0.210050626268111,2.5,3.5,4.0,-0.060686586622944,-0.248978241923825,-0.593728365259929,-2.650616325833241,-0.5906175622884521,-2.612859021153225,-0.289155227880445,-1.154721593729763,2.118790875374355,6.143144597619861,300.57008077820336,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.602062072615965,0.602062072615965,0.227062072615965,0.227062072615965,0.025515518153991,0.025515518153991,-0.04,2192.9485560124576,0.509750800996795,3.161612903225806,2.212525252525253,55.93956949775302,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,5.893957685363079,18.895812248448262,2.74151711234044,20.18715230897963,0.0,1.431199657232634,0.0,5.893957685363079,20.076709135920737,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,35.15505325379316,0.0,0.0,0.0,0.0,20.23,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.71354166666666,0.0,0.0,3.456666666666666,0.0,-3.791666666666667,0.0,-3.754166666666666,-10.874375000000004,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.0248,26.54079999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Phenacetin,-2.35,-39.12129375202906,3.597720748080793,-39.67142374532382,3.8774391014924703,0.0,-10.012226767099634,-6.414506691774909,-8.213390927433103,6969.717448462608,161501.88120865496,129.2767492209305,0.086406416033346,11.658423306841868,11.658423306841868,0.323484386810279,-3.353018313807004,0.770678866809671,179.2190000000001,166.11499999999998,179.094628656,70.0,0.0,0.220747436318834,-0.49388743379012,0.49388743379012,0.220747436318834,1.7692307692307692,2.538461538461538,3.153846153846153,2.0603361173662133e-15,-0.248275558049435,-1.013491546316454e-17,-2.409848799344492,3.2555317897920746e-18,-2.42494209327631,1.934343845531947e-16,-1.051766173559424,2.463717253979722,3.549902823383715,694.1007603199397,20.82590893470356,19.263710176427686,6.263710176427685,11.431245097456372,9.506799626695711,3.059586031195752,1.798811051497315,1.798811051497315,0.955307225186152,0.955307225186152,0.553941753695196,0.553941753695196,-1.51,134198.67882427547,2.108110807971387,4.499571342364573,3.15128754635011,96.03877422466196,10.046676307088426,5.749511833283905,1.4118420783282,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,31.02156694794886,20.76382972900056,14.783536579937609,27.392344890242704,11.594566004035068,0.0,0.0,0.0,13.70378423459136,11.868798596204664,24.16967483065318,0.0,5.749511833283905,10.046676307088426,5.687386274683562,5.749511833283905,0.0,12.466164972267794,4.794537184071822,0.0,30.152886908633995,24.16967483065318,1.4118420783282,0.0,0.0,38.33,61.7765221454798,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.736862953800049,17.86094475237084,99.67208582184276,0.0,11.658423306841868,-0.323484386810279,-0.997296390778533,-2.84315054957168,-4.306187641723354,0.0,-9.94372349313412,0.0,0.3,13.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,3.0,5.0,0.0,0.0,0.0,1.0,2.0437,51.914700000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dinitramine,-5.47,-72.20687168454484,1.834831395826012,-72.85030458580748,4.836924537577629,0.0,-10.74522941414187,-8.910449469139088,-9.827838962412349,13904.869623488808,313646.5909987837,175.60542195540256,0.6232091635008831,13.63529691043084,13.63529691043084,1.137439531368103,-5.891134259259263,0.5059504568728941,322.24299999999977,309.139,322.0888895560003,122.0,0.0,0.418400223613026,-0.392586845737812,0.418400223613026,0.392586845737812,1.409090909090909,2.0,2.363636363636363,12.94991057103881,-0.249006329413911,7.807294359304744e-17,-2.598315373600972,0.169418645617393,-2.65622861643985,2.78848659210752,-1.056359344504412,2.560858368039973,4.758996048958859,1015.6812567469468,28.27350269189626,23.055740962882965,10.055740962882966,15.240810621445156,11.283311430353852,4.888884239353937,3.465422824587596,3.465422824587596,2.248950616864441,2.248950616864441,1.441238064113512,1.441238064113512,-2.59,4565682.680344163,6.262893841926772,6.034183187114694,3.01858259428061,140.53912547913257,10.619626706576751,5.687386274683562,8.511070431339963,0.0,5.687386274683562,11.863684792127035,20.228636537531145,0.0,13.17124514302446,0.0,0.0,13.70378423459136,32.743723637997384,16.780832145502558,40.91989551518863,22.74954509873425,0.0,0.0,0.0,19.88008275203484,23.61334607520864,31.834506736891434,0.0,0.0,10.619626706576751,35.92079024175871,0.0,0.0,22.84034146626723,6.176298517443475,20.228636537531145,34.345579844160774,6.042418707663295,2.823684156656401,0.0,0.0,115.54000000000002,87.69546622297334,33.3998816805556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.902028274528817,137.9173613473167,0.0,18.409707105064246,23.449196900982614,-13.142211356764928,0.0,-2.351589191232047,-5.891134259259263,-17.141330546107337,0.0,0.454545454545454,22.0,2.0,8.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,1.0,11.0,8.0,0.0,0.0,0.0,1.0,2.9502,72.72619999999999,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Heptanol,-1.81,-27.221165927182057,12.384656901099875,-27.57507365616139,2.212682135514073,0.0,-11.039251169265029,1.345422051510295,-4.84691673287958,3814.935451979865,79161.26677039143,91.25701847753672,0.0,7.58125,7.58125,3.423877905328798,-4.173333333333335,0.544191493565874,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210036534845035,-0.396376569342292,0.396376569342292,0.210036534845035,1.5,2.375,3.125,-0.060709456036769,-0.247672635405418,-0.7423766605373731,-2.680245397091522,-0.72123437019488,-2.568582538517861,-0.402281347522119,-1.160604534773218,2.355092523093867,6.416916932209112,459.5366094629581,20.207106781186543,19.908248290463863,3.908248290463863,10.06066017177982,9.612372435695796,1.7041241452319311,0.727062072615965,0.727062072615965,0.301031036307982,0.301031036307982,0.119265518153991,0.119265518153991,-0.04,27745.345014568844,0.731455280506015,6.96,5.959999999999999,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,32.3435917226132,6.372924901329379,24.378846473129144,2.74151711234044,25.67018653366051,0.0,1.431199657232634,0.0,0.0,38.716516623942574,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,59.27789496649592,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.63640329743008,0.0,0.0,3.423877905328798,0.0,0.0,0.0,-20.342237457483,-7.46804374527589,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9491,35.84479999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Theophylline,-1.39,-38.99869845,3.39984666,-39.4642699,5.226,0.0,-10.7979,-7.3981,-9.098,5454.07024,126286.360693,112.505937,0.1065,12.051864134542706,12.051864134542706,0.013078703703703,-3.234308390022677,0.562472235782798,180.1670000000001,172.10299999999998,180.064725496,68.0,0.0,0.331703247398339,-0.33872132070702,0.33872132070702,0.331703247398339,1.615384615384615,2.384615384615384,3.076923076923077,12.067550106730767,-0.245703946648628,1.6793979518959072e-19,-2.279262173168303,0.026602713001457,-2.52998194923212,2.501729770864865,-0.9858217099229932,2.502540988661348,3.210658847563496,837.878706697762,16.325908934703556,14.105350962927558,6.105350962927558,9.36991459354252,7.091529863463611,3.144316267963653,2.254367536743413,2.254367536743413,1.529552855894278,1.529552855894278,0.908043203149527,0.908043203149527,-1.8499999999999992,23283.64135850519,2.829155711814001,2.317238170551303,0.8507940839640471,83.75186405073823,4.977003270229252,6.887459273786482,7.059019299095929,0.0,5.559266895052007,5.689743398203474,13.928736479654532,9.77851570501903,0.0,0.0,0.0,0.0,22.17620513758581,6.303371713966227,11.00715197151974,11.16387793838399,0.0,19.09518108675917,13.951653800564491,0.0,0.0,27.14145637536535,0.0,0.0,11.24901029325548,0.0,0.0,0.0,19.09518108675917,13.951653800564491,0.0,9.59530989319154,15.89244608210987,1.4118420783282,11.16387793838399,0.0,72.68,42.667913746170186,9.589074368143644,0.0,14.11120256581196,0.0,0.0,0.0,0.0,0.0,4.983978520947208,11.00715197151974,57.86995181405895,0.0,27.6432067271353,0.0,-4.514398148148148,0.0,0.0,-0.802970521541949,-6.362456538170826,0.0,0.285714285714285,13.0,1.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,1.0,6.0,2.0,0.0,0.0,0.0,2.0,-1.039700000000001,46.57570000000001,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Butethal,-1.661,-47.70798994615945,3.649683438153449,-48.2773080655454,1.307978449035303,0.0,-11.542939540427415,-7.893269294658003,-9.718110083305474,8810.756828617968,194992.6356055824,139.6351336866245,0.117191223604734,12.803979591836733,12.803979591836733,0.947628968253968,-4.677314814814816,0.6807977437487811,212.2490000000001,196.121,212.116092372,84.0,0.0,0.327631868952474,-0.276822878792226,0.327631868952474,0.276822878792226,1.333333333333333,2.0,2.533333333333333,1.155611667520575e-15,-0.249189916839432,-1.4572784665416674e-17,-2.688500484225161,-9.826517579874799e-17,-2.808339266777749,3.097514375954884e-17,-1.132782711990149,2.555145420007131,4.229277881757047,774.4463909176179,25.38675134594813,23.119172062391502,7.119172062391506,13.29743494847109,11.401226817695628,3.506799626695711,2.366486112402001,2.366486112402001,1.5359739991829109,1.5359739991829109,0.8280336247256831,0.8280336247256831,-1.39,814759.2200776741,2.468376957409056,4.420021060865355,2.004730996151489,111.19783083837882,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,26.44963403725012,12.74584980265876,19.19061978638308,0.0,36.39791549525494,17.845473971041084,0.0,10.619626706576751,5.41499046939678,39.19548383990888,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,58.386103626292,0.0,2.823684156656401,0.0,0.0,75.27000000000001,73.07557498692348,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.01430394303948,121.10591364323508,0.0,37.34293804327285,-1.895257936507937,-4.578611111111111,-5.106774376417234,-2.081333656147644,-17.917962136243393,-8.118912470080627,0.0,0.7000000000000001,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,6.0,0.0,1.0,1.0,1.0,0.9389999999999992,53.93040000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"P,P'-DDE",-6.9,-52.2547102,3.16094418,-52.92161901,0.281,0.0,-10.5447,-7.3837,-8.9642,15933.78884,491884.524489,201.684894,0.1774,8.068309222866102,8.068309222866102,0.379012345679011,-0.5864710884353741,0.6193259253894801,318.02999999999986,309.966,315.9380109760002,92.0,0.0,0.114760019388646,-0.08434373904737,0.114760019388646,0.08434373904737,0.7222222222222221,1.055555555555555,1.333333333333333,12.902843947451291,-0.089322513734378,0.656295092624902,-2.2504615326102,0.8411078541318721,-2.065109826377375,4.391741512610159,-0.390416232068739,2.596194463240277,3.055202741914721,836.8849650206982,20.082903768654766,16.511857892036907,11.535573676110726,11.92820323027551,8.505928946018454,6.017786838055363,3.013375280942412,4.718697271398666,1.877964473009227,2.633893419027682,1.15847335475692,1.7254200642707611,-0.66,317254.9634079619,6.673008165517336,5.988106976376216,3.211631271815919,136.9816074310391,0.0,4.491468174157927,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.57343439158325,35.29657781404717,15.61837115755192,10.96606844936176,10.96606844936176,51.976864090999335,0.0,0.0,0.0,0.0,0.0,74.00298744634094,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,22.09297143275575,52.83081783546428,10.045266627482652,5.573104530069267,0.0,0.0,74.00298744634094,0.0,0.0,5.573104530069267,0.0,0.0,0.0,0.0,0.0,0.0,57.36982801029185,63.01297066151564,23.33245247893396,0.0,-0.825081464684638,-1.170637440161248,0.0,-4.571926457825927,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,2.0,6.187900000000003,80.63200000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl octanoate,-3.17,-36.61151052867055,4.745370057072342,-37.0666574508611,2.951793732186678,0.0,-11.252309304364378,-6.506894869044625,-8.879593104500685,6139.929006763758,130489.76619855172,115.99005523064896,0.029804267117494,11.76238815665155,11.76238815665155,2.456881653124212,-4.417300170068029,0.438315069569953,158.24100000000016,140.09699999999998,158.130679816,66.0,0.0,0.305001838856343,-0.468995427820591,0.468995427820591,0.305001838856343,1.454545454545454,2.272727272727273,3.0,-1.5970898522617788e-16,-0.248384991585564,-1.8902596541018312e-16,-2.679011077662089,-2.40176339397633e-16,-2.54795742714154,-1.8125766318648312e-16,-1.154302236386418,2.423872199971333,6.539073070824776,624.2234922988159,24.284457050376176,23.316496580927726,5.316496580927726,12.127827084841575,11.362372435695796,2.362372435695794,1.13951955118123,1.13951955118123,0.5072597755906151,0.5072597755906151,0.201546554461974,0.201546554461974,-0.53,192380.3126395248,1.244312090006784,7.575596620908132,7.365875295682101,94.22332427557362,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,32.3435917226132,6.372924901329379,26.93430324388268,11.150228127393248,34.20505414893583,5.969305287951849,0.0,0.0,0.0,45.08944152527195,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,69.76309553633594,0.0,0.0,0.0,0.0,26.3,58.09669927210639,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,24.67365401106396,136.01807212996536,0.0,11.76238815665155,0.0,0.0,-2.456881653124212,0.0,-25.74567436696902,-3.841416446533467,-3.569821153323587,0.8888888888888881,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,0.0,2.5199,45.39200000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Diethylbenzene ",-3.75,-28.55127144392657,4.563975603631199,-29.05805764972225,0.08862275148332,0.0,-10.400265410127124,-5.83628427733051,-8.118274843728816,5331.846175491897,122941.49895334612,114.16798735887818,0.038,7.76261574074074,7.76261574074074,1.067044595616024,-3.303530092592594,0.5831204703949601,134.222,120.10999999999996,134.109550448,54.0,0.0,0.06257026790356,-0.061294135377601,0.06257026790356,0.061294135377601,1.2,1.6,1.9,-3.106855818368197e-16,-0.249097581280392,-0.015455364421735,-2.461777541316685,-4.756453537045877e-17,-2.370071657054569,-3.3542280410060395e-17,-1.053377039537874,2.331986174037958,3.9091918466322433,562.9848362754539,19.46410161513776,19.0,5.0,10.38675134594813,9.5,2.5,1.5,1.5,0.875,0.875,0.4375,0.4375,-0.78,45345.4711541681,1.155447255440044,3.403772293555244,1.598288065805947,82.56075857943272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.87345906524454,23.87275278605275,13.7075855617022,5.483034224680881,19.19061978638308,0.0,0.0,0.0,0.0,26.44963403725012,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,44.02130700436845,24.16967483065318,0.0,0.0,0.0,0.0,61.74621185129728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,104.7164269179894,0.0,0.0,0.0,-2.134089191232048,0.0,-4.499074074074072,-6.47620346749811,-6.607060185185188,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.811400000000001,45.19800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Terbufos,-4.755,-50.49828358855324,3.164863626282236,-51.00639489836447,4.8801628664982,0.0,-10.097259285419844,-6.932436767343977,-8.51481067545803,16779.159578843442,511483.90891196846,203.0441487966316,0.13714825770754,8.122459372637945,8.122459372637945,0.6417361111111111,-5.186635015117158,0.5052290262688001,288.4399999999996,267.272,288.0441295420006,92.0,0.0,0.247628150712024,-0.321949084340536,0.321949084340536,0.247628150712024,1.333333333333333,1.933333333333333,2.4,2.73218910892738e-16,-0.249114460811105,-1.7319667911410251e-16,-2.632581276061527,-1.155802324736399e-16,-2.5655390935409192,2.99156090360817e-17,-1.077523848699422,2.435282576806843,6.911098191365224,750.9013930295288,29.82842712474619,27.988455047819272,10.332371981602368,15.078427124746192,13.500917469499878,7.877146057592576,1.791780643281669,8.84252496088597,0.6587248647581081,5.356669762774027,0.294482544583746,4.293510573769214,1.27,2477364.2597340653,2.883835713811699,7.567971465141653,9.015632649338864,136.6783214244749,9.047494323423637,0.0,0.0,5.693537600778055,0.0,0.0,0.0,0.0,0.0,11.761884949391115,31.9374011480002,25.510640323230007,30.34538966474179,21.342521822853897,37.83342400299826,40.64400343492098,0.0,0.0,0.0,39.00648303969595,18.15495935480352,0.0,0.0,0.0,0.0,0.0,0.0,28.83714734628233,22.90198180802108,20.85435041206228,0.0,63.04539026605308,0.0,0.0,0.0,0.0,18.46,85.9985897407818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,40.59278576821328,163.31909651360547,3.379006046863191,0.0,-3.525425957420006,-5.186635015117158,0.0,0.0,0.0,-26.597152699042585,0.0,1.0,15.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,6.0,9.0,0.0,0.0,0.0,0.0,4.506300000000004,77.33900000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenmedipham,-4.805,-64.61898786540391,3.725281371957425,-65.5203545947171,4.19149633433118,0.0,-10.451599299860586,-6.726270145648756,-8.588947719284375,17629.65463353157,420428.7295517309,207.5344452144299,0.124067941260519,12.677430062321836,12.677430062321836,0.365553477206616,-3.331587017714104,0.9039154808102652,300.31399999999974,284.18600000000004,300.11100699200045,114.0,0.0,0.416588500909333,-0.452633630384503,0.452633630384503,0.416588500909333,1.09090909090909,1.818181818181818,2.590909090909091,11.2116274463286,-0.245748078205008,0.013456486817285,-2.325643794046489,0.149338494398647,-2.370341441127612,2.089751039857423,-0.947625100324142,2.763852742745703,2.618389192448427,1308.8110386722396,29.65181786940711,26.52742035285537,10.52742035285537,17.12850996018852,13.263599253391424,5.369172062391506,3.360883722050578,3.360883722050578,1.883532352817806,1.883532352817806,1.129469438733324,1.129469438733324,-3.019999999999999,43056326.17971286,4.739726313272056,7.121658895670462,4.51781464623879,150.19376607662645,9.473725907600098,5.749511833283905,2.823684156656401,0.0,0.0,12.18648014187683,10.619626706576751,9.589074368143644,0.0,0.0,18.127256122989884,36.58501843964585,21.52946692554108,22.116296576755005,41.077104218783234,23.56125269124396,0.0,0.0,0.0,6.851892117295679,17.65757916545934,53.90280115300335,0.0,5.749511833283905,15.356489660376802,20.963846917510768,5.749511833283905,0.0,19.224432600759418,4.736862953800049,6.851892117295679,24.754071278080072,48.33934966130636,2.823684156656401,0.0,0.0,76.66,102.41322360699786,9.589074368143644,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.736862953800049,26.75116689683953,130.64902150528917,0.0,24.6259623665345,-0.772217950132814,-3.293108830819036,-1.208797805387586,-8.85346135518052,-3.829466051849744,-3.153011527406524,-3.331587017714104,0.125,22.0,2.0,6.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,2.0,6.0,5.0,0.0,0.0,0.0,2.0,3.784220000000002,83.29540000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,1-Dichloroethylene",-1.64,-14.37251988,4.68162374,-14.47525315,1.97,0.0,-11.2396,-6.558,-8.8988,1114.16216,38749.231399,52.308807,0.0214,6.314814814814815,6.314814814814815,0.296296296296295,-0.5432098765432091,0.432798364351924,96.944,94.928,95.953355424,24.0,0.0,0.099184038872683,-0.071555308341519,0.099184038872683,0.071555308341519,2.0,2.25,2.25,12.76297571059404,-0.16282759231224,6.938893903907228e-18,-1.816274941371612,0.6885,-1.622361842957428,4.238693889217905,-0.511960452991968,1.360964047443681,3.675948764555208,59.61727061434748,5.154700538379251,3.755928946018454,3.267786838055363,2.642734410091836,1.627964473009227,1.383893419027681,0.260410807933185,1.209803852370983,0.0,0.0,0.0,0.0,0.319999999999999,13.609640474436812,1.682428627960879,1.621204819277109,39.47625000000004,37.83106356414088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.7329187424669,0.0,0.0,7.232985286498368,2.74151711234044,23.20187978046503,0.0,0.0,0.0,0.0,0.0,11.022507136159795,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,2.74151711234044,11.022507136159795,0.0,0.0,0.0,0.0,6.531038962001867,0.0,0.0,4.491468174157927,0.0,0.0,0.0,0.0,0.0,0.0,25.94339689280547,12.333333333333334,9.76543209876543,0.0,0.0,0.0,0.0,0.0,0.0,-0.5432098765432091,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.9352,20.846,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Methylfluorene,-5.22,-36.10762371,3.53833126,-36.79684338,1.713,0.0,-10.1623,-6.624,-8.3932,8521.367461,212435.54582,148.026677,0.1092,8.380092592592593,8.380092592592593,0.319444444444444,-2.960287934618292,0.495873853008348,180.25000000000009,168.15399999999997,180.093900384,68.0,0.0,0.062934781244886,-0.061939243528932,0.062934781244886,0.061939243528932,1.142857142857142,2.0,2.928571428571428,10.17035437878383,-0.243564776369972,-5.765444916771051e-17,-2.342130200317476,2.947540690090071e-16,-2.243276415500939,1.851032814104662,-0.945539056248756,2.755882694934368,2.663006615248563,969.8485723219444,19.92820323027551,19.0,7.0,11.740810621445156,10.0,4.0,2.875,2.875,2.0625,2.0625,1.4375,1.4375,-1.5599999999999992,332593.7030381542,2.328892957765821,2.712548173312542,0.941194569081056,101.0721964028387,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.29693095364306,41.04207447711004,6.853792780851101,9.59530989319154,16.44910267404264,0.0,0.0,0.0,0.0,13.22481701862506,0.0,58.98728542873405,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,6.372924901329379,6.851892117295679,33.13945714913363,42.29693095364306,0.0,11.126902983393991,0.0,0.0,72.21210244735911,0.0,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,95.31626629818592,0.0,0.0,0.0,-2.441031273620557,0.0,-4.7662202380952365,-2.648726851851851,-2.960287934618292,0.0,0.142857142857142,14.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,3.566220000000002,59.42100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Valeraldehyde,-0.85,-19.852911713289423,3.756678720958567,-20.114419211843625,3.946960961164402,0.0,-11.082913496821512,-7.32621640377195,-9.20456482111618,1885.007638836349,40210.51994299959,64.7457904950573,0.062592493693382,10.587101757369616,10.587101757369616,2.008680555555554,-3.634837962962963,0.374278866747,86.13399999999994,76.05399999999999,86.07316494,36.0,0.0,0.119490021111107,-0.30340290964356,0.30340290964356,0.119490021111107,2.333333333333333,3.166666666666666,3.666666666666666,-1.8870332001835096e-16,-0.247603764744593,-0.197065324147828,-2.574654285655014,-0.10280091944213,-2.461370361806368,-0.000609003723376,-1.122664150428228,2.003681941453547,5.619692713382383,288.0747393088738,13.577350269189626,12.908248290463863,2.908248290463863,6.693375672974064,6.204124145231932,1.2041241452319311,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,0.056765518153991,0.056765518153991,-0.33,939.7268305417138,0.5745880537468471,4.67,3.67,52.41024658713791,4.794537184071822,7.632970718501461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,6.372924901329379,18.70975190686136,0.0,18.50212274577402,6.262212162331241,0.0,0.0,0.0,25.970666821283817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,39.67825238298603,0.0,0.0,0.0,0.0,17.07,32.23287898361506,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.28815287226001,0.0,10.587101757369616,0.0,0.0,0.0,0.0,-12.763449074074074,-3.445138888888889,0.0,0.8,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.3755,25.588999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diphenylamine,-3.504,-34.21137828,3.41965238,-34.85838904,1.474,0.0,-9.4895,-6.0698,-7.7796,7450.491085,183534.140308,139.548652,0.1241,8.042592592592593,8.042592592592593,0.278148148148148,-0.705730347694633,0.725803010250887,169.22700000000006,158.13899999999995,169.089149352,64.0,0.0,0.166505995523374,-0.355527192145653,0.355527192145653,0.166505995523374,0.769230769230769,1.153846153846153,1.538461538461538,10.457591222469173,-0.093519313505179,0.016010150245476,-2.323137264606907,0.193719951781817,-2.187906044139969,2.207953755586134,-0.439071964427542,2.546064535294919,2.835470137559516,720.3635865737243,18.505553499465137,17.44721359549996,6.447213595499958,11.017519627752554,8.894427190999917,3.447213595499958,2.059016994374947,2.059016994374947,1.197213595499957,1.197213595499957,0.7104101966249681,0.7104101966249681,-1.759999999999999,132395.3558353358,2.182197114003098,3.764211048422097,2.089799938442597,93.55109164325329,5.309813353288376,0.0,1.4118420783282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,24.16967483065318,11.374772549367124,13.7075855617022,15.1194276400304,11.374772549367124,0.0,0.0,0.0,0.0,5.309813353288376,60.42418707663295,0.0,0.0,5.309813353288376,11.374772549367124,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,1.4118420783282,0.0,0.0,12.03,71.79895962600008,0.0,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,15.1194276400304,84.7781523473587,0.0,0.0,0.278148148148148,-1.195313681027965,0.0,-6.860986814478878,0.0,0.0,0.0,0.0,13.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,2.0,3.430200000000002,56.16670000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fenothiocarb,-3.927,-51.85811868521145,4.240149688496555,-52.54801791076439,3.466958554745181,0.0,-10.304452966380984,-6.064334169467406,-8.184394814553807,14081.272567529852,351648.3411246187,184.0587085168728,0.07657366943417,12.368459931752438,12.368459931752438,0.702390967303797,-4.106674579554046,0.728764262011231,253.36700000000013,234.21499999999995,253.113649848,94.0,0.0,0.280609384358711,-0.493601292269391,0.493601292269391,0.280609384358711,1.470588235294117,2.235294117647059,2.941176470588235,6.30493915991994e-16,-0.244322203247323,-1.938984293004422e-16,-2.5857952688159003,2.76854152794942e-17,-2.592482481149955,1.926501881019839e-16,-1.046584039094541,2.644566230447656,3.498640068698032,973.0574750760012,29.0330157158901,27.171958466891542,8.988455047819272,15.648388579774988,13.441441119409594,4.757937700337321,2.213690151489152,2.9711792944547373,1.115632689424349,1.676951446742196,0.531953834561393,0.8126132132203171,-1.16,7408805.185923719,2.8738671387388752,8.008372843613218,6.215565003902185,133.83844844858086,9.636772684650529,5.749511833283905,0.0,0.0,5.239211713172287,0.0,4.794537184071822,0.0,0.0,0.0,29.889141072381,24.83068721798535,36.105713359757296,16.154295136107827,35.57581270510605,17.001096662563402,0.0,4.899909730850478,0.0,12.74584980265876,26.21559592863094,30.21209353831648,0.0,5.749511833283905,4.736862953800049,4.794537184071822,5.749511833283905,11.761884949391115,36.3547173726537,0.0,0.0,38.79026236989295,30.21209353831648,0.0,0.0,0.0,29.540000000000003,96.824057496304,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,26.044412567234176,149.29680062046603,-0.8626305494649641,11.66606896444864,-2.035394510191588,-3.8344887986058622,-1.216717775136786,-5.094715969551843,-8.197633456160245,-11.221288525803391,0.0,0.461538461538461,17.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,4.0,8.0,0.0,0.0,0.0,1.0,3.260400000000002,72.71200000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Piperophos,-4.15,-68.57823484754402,3.661132392077326,-69.3327589828424,8.41279019657211,0.0,-10.52260881779117,-6.861491380423168,-8.692050099107169,25934.42169695776,699152.0983515696,247.29893683276995,0.114780612363909,13.814625141723353,13.814625141723353,1.15880999622071,-5.923608298514883,0.5810206379914951,353.4899999999996,325.26600000000013,353.1248223860008,124.0,0.0,0.247333698236897,-0.339268708777444,0.339268708777444,0.247333698236897,1.523809523809523,2.238095238095238,2.857142857142857,-4.161351553937628e-17,-0.249278992192117,-2.2068122882824159e-16,-2.78331035459651,-1.495962190339245e-16,-2.8048014069902303,3.6549335519608765e-34,-1.124332866639237,2.782578467257615,4.175254140344338,1290.698901075026,40.27602088193889,37.93566864331923,12.4630889961746,20.64802934986704,18.717613717517885,8.777345724682855,2.7532340497588583,8.524939265000699,1.499517209035131,5.128748563540888,0.7923648715975651,3.076163954117984,0.389999999999999,808110917.8252774,3.645584623600475,10.218538356019584,6.998388582895046,177.1302400889853,13.947404054274111,0.0,0.0,11.60071733012956,0.0,0.0,4.794537184071822,0.0,0.0,0.0,25.08550903070452,50.52337271258122,44.04219894458067,25.67672015183384,52.22327108026165,34.78929821488137,0.0,4.899909730850478,0.0,58.43819332688357,25.319787055298683,0.0,0.0,0.0,0.0,0.0,0.0,17.075262396891215,42.14476898385031,25.648887596134102,0.0,90.80154043130004,0.0,0.0,0.0,0.0,38.77,111.64033223927548,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,50.18809566140485,228.49039967572708,3.684246123603764,12.655596182917607,0.0,-10.310318978157111,-2.808254046989167,-4.5747843449439785,-21.417484170056643,-25.497178219879327,0.0,0.928571428571428,21.0,0.0,4.0,0.0,1.0,1.0,0.0,0.0,0.0,5.0,0.0,7.0,12.0,0.0,1.0,1.0,1.0,4.198300000000004,94.25500000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Iodoheptane,-4.81,-26.464681249256955,4.6966817682724535,-26.8047279041653,4.365402771621886,0.0,-11.03213243358909,-6.335489809143032,-8.683804619570127,5693.403086772174,196843.11491818,116.96815401305707,0.030137240367539,7.619583333333333,7.619583333333333,0.874239498299319,-4.013966666666668,0.382611364787799,226.1010000000001,210.981,226.02184848,50.0,0.0,0.037719422252068,-0.086375917170871,0.086375917170871,0.037719422252068,1.375,2.125,2.75,-1.3888973931931465e-15,-0.247666482703403,-0.058201910246743,-2.677769496616673,-2.539383753404508e-16,-2.543697478103195,-2.252222988114958e-16,-1.151872939091998,2.24074038932368,6.370990656665335,399.7221951055423,19.5,18.87796447300923,6.035462764185549,9.5,9.188982236504614,2.767731382092774,0.719491118252306,1.258865691046387,0.297245559126153,0.566932845523193,0.117372779563076,0.252216422761596,0.73,14934.53469484233,1.009658161214231,7.730000000000001,6.730000000000001,87.26529933776997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.934462349681255,10.75258058202716,20.561378342553297,0.0,20.561378342553297,22.590870627068057,0.0,0.0,0.0,38.716516623942574,4.379655680697779,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,4.379655680697779,0.0,0.0,59.27789496649592,0.0,0.0,0.0,0.0,0.0,43.09617230464036,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,0.0,0.0,20.561378342553297,108.00981113945576,0.874239498299319,0.0,0.0,0.0,0.0,0.0,-19.357291496598645,-3.656759141156464,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,3.391800000000002,47.64600000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Chlorobiphenyl,-4.88,-34.82358104,3.79110419,-35.42423975,2.711,0.0,-10.6111,-6.82,-8.7155,7754.026753,210327.922681,142.264824,0.0966,7.9078420256991695,7.9078420256991695,0.344444444444443,-0.604256424792138,0.634617243060423,188.65700000000007,179.58499999999998,188.039277968,64.0,0.0,0.064498328851432,-0.084321395643022,0.084321395643022,0.064498328851432,0.846153846153846,1.538461538461538,2.307692307692307,11.251472954476062,-0.093502507415023,0.519914242112103,-2.2456095019367552,0.609767413086308,-2.037000017053264,2.793992959555132,-0.433352073109488,2.499719362818697,3.026914071477951,674.6497698720989,16.92820323027551,15.377964473009229,7.133893419027681,10.106836025229594,7.938982236504613,3.81694670951384,2.188982236504613,2.5669467095138403,1.344491118252306,1.53347335475692,0.82086833868923,0.96260501606769,-1.27,54493.88210944759,2.860078830071354,3.629389016298734,1.902959761749682,95.43649805395296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.89787084387558,23.21174039872058,5.022633313741326,12.33682700553198,12.33682700553198,11.600939890232516,0.0,0.0,0.0,0.0,0.0,59.40440168271098,0.0,11.126902983393991,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,12.33682700553198,54.38176836896965,5.022633313741326,11.126902983393991,0.0,0.0,59.40440168271098,0.0,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,69.54380787911872,5.793922447579853,0.0,-0.400174792139077,-0.708888888888887,0.0,-5.1175555345595,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,4.007000000000002,56.88800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Pentene-1-ol,-0.15,-19.834819438244043,5.388997067470663,-20.106892507636875,2.156494192179217,0.0,-10.824166452213664,-5.435189676124537,-8.129682721625949,1956.6061629142769,42216.94074754653,67.23970726022561,0.010363523353617,7.227245370370371,7.227245370370371,1.268837396069538,-3.38275462962963,0.400133698642308,86.13399999999994,76.05399999999999,86.07316494,36.0,0.0,0.210036787187851,-0.396364839329664,0.396364839329664,0.210036787187851,2.5,3.5,4.166666666666667,-0.060716678608127,-0.186061087753822,-0.686783949787369,-2.528059943150251,-0.6367148396633131,-2.488904470733487,-0.243762940398169,-1.078913854420356,2.15143316983878,5.561554930624957,289.58451431320066,13.361807319565798,12.908248290463863,2.908248290463863,6.914719447276847,6.112372435695795,1.2041241452319311,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,0.056765518153991,0.056765518153991,-0.3,1293.0113350731067,0.5826877689851451,4.7,3.7,52.44002546523313,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.531038962001867,6.052071746035566,12.74584980265876,12.042019467597168,6.853792780851101,17.44563519663919,0.0,1.431199657232634,0.0,0.0,12.74584980265876,6.558985242916289,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,25.082676808190737,12.583110708037434,0.0,0.0,0.0,20.23,31.88794575361248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,69.65804799697656,0.0,0.0,3.458659769463341,0.0,0.0,-1.320902777777776,-6.6363425925925945,-4.576129062736206,0.0,0.6000000000000001,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,4.0,0.0,0.0,0.0,0.0,0.9449,26.51679999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclobutyl-5-spirobarbituric acid,-1.655,-37.1754482,3.58746495,-37.58291684,1.153,0.0,-11.5551,-7.9676,-9.7613,4496.512163,103267.392417,99.550994,0.0996,11.95486111111111,11.95486111111111,0.500694444444444,-3.3085648148148152,0.479635993108165,168.15200000000004,160.08799999999997,168.053492116,64.0,0.0,0.32763187128879,-0.276822717772289,0.32763187128879,0.276822717772289,1.25,1.75,2.25,11.512118072475394,-0.18639794510636,5.076882209239128e-17,-2.770124685190279,1.122279479218601e-16,-2.855685321777489,1.111585807468145,-1.091931109711244,2.328626495061061,2.741375229392161,502.1885900104116,15.886751345948127,13.619172062391506,5.619172062391506,8.797434948471087,6.901226817695627,3.006799626695711,2.241486112402,2.241486112402,1.53597399918291,1.53597399918291,0.8592836247256831,0.8592836247256831,-1.39,12923.877047588889,2.548044285806786,2.057012563952345,0.704178426789396,79.85740934031728,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,6.372924901329379,12.74584980265876,8.224551337021321,0.0,25.431847045893186,17.845473971041084,0.0,10.619626706576751,5.41499046939678,19.118774703988137,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,27.34332604100945,0.0,2.823684156656401,0.0,0.0,75.27,52.99886585100275,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.048235493677725,59.23214096749811,0.0,35.163390022675735,-1.001388888888889,-3.2629861111111103,-3.636805555555556,-1.6762164588057442,-9.818133975812549,0.0,0.0,0.5714285714285711,12.0,2.0,5.0,1.0,1.0,2.0,0.0,0.0,0.0,3.0,2.0,5.0,0.0,1.0,1.0,2.0,2.0,-0.4773,37.96540000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-menthol,-2.53,-35.714077951328896,11.737505024767188,-36.18851360700841,2.323480995798657,0.0,-10.7053010684533,1.032153788355117,-4.836573534433433,6706.325560845737,142670.47359428872,120.8083811765432,0.0,8.472916666666666,8.472916666666666,3.8231249999999983,-4.644791666666668,0.6179494584335711,156.26900000000018,136.10899999999998,156.15141526,66.0,0.0,0.210459805469252,-0.392820908889481,0.392820908889481,0.210459805469252,1.818181818181818,2.727272727272727,3.363636363636363,-0.058848623902629,-0.247894923350645,-0.433991217723165,-2.853483880419219,-0.440754917854035,-2.808277244244013,-0.220265744745177,-1.186391925044363,2.531415108568679,4.480564332270446,700.9428729450635,25.707106781186543,25.408248290463863,5.408248290463863,13.06066017177982,12.612372435695796,2.704124145231931,1.8291241452319311,1.8291241452319311,1.028093108923948,1.028093108923948,0.565077590769957,0.565077590769957,-0.04,601119.9573411528,1.134298419566132,3.572828505247505,2.193985626557494,97.9982129175492,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.928601253216417,30.427722858747995,24.67365401106396,7.450776583120208,31.153220758341387,0.0,1.431199657232634,0.0,17.681873056089238,45.75446908282516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,17.681873056089238,65.7188636231094,0.0,0.0,0.0,0.0,20.23,63.43634213891439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,27.47561222446681,156.06461734693872,0.0,0.0,3.8231249999999983,0.0,-13.48773384353742,0.0,-17.84729166666667,-12.5527168367347,0.0,1.0,11.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,1.0,0.0,1.0,1.0,2.439500000000001,47.34980000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isopropyl formate,-0.63,-20.78546631,5.05979945,-21.00944619,3.548,0.0,-11.8468,-6.787,-9.3169,1538.873603,32663.155246,57.960337,0.017,10.177152777777778,10.177152777777778,1.868287037037037,-3.390046296296296,0.461059923342556,88.10599999999997,80.042,88.052429496,36.0,0.0,0.292832293611412,-0.465179236216701,0.465179236216701,0.292832293611412,2.333333333333333,3.0,3.166666666666666,-3.427732467137777e-19,-0.244678922854465,-0.11827489243492,-2.501610869801569,-0.022227639330904,-2.512425908955508,-3.178392178067389e-16,-1.086042449148509,1.7937438011269462,5.175022488996372,212.4762283888888,11.784457050376172,10.816496580927726,2.8164965809277263,5.9165022194363885,5.112372435695795,1.112372435695794,0.51451955118123,0.51451955118123,0.143728739282632,0.143728739282632,0.041666666666666,0.041666666666666,-0.53,373.0987106344048,0.702861031672485,2.693713646532438,3.469999999999999,48.34890870191254,4.736862953800049,0.0,1.37075855617022,0.0,6.448272503918149,0.0,4.794537184071822,0.0,0.0,0.0,0.0,13.70378423459136,8.224551337021321,7.450776583120208,20.497468587233627,6.448272503918149,0.0,0.0,0.0,19.783802261541343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,24.66985268395312,0.0,0.0,0.0,0.0,26.3,26.23207476545949,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,57.674513888888896,0.0,10.177152777777778,0.0,0.0,0.0,0.0,-5.258333333333333,-6.676666666666667,0.0,0.75,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.5678000000000001,22.285,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Heptanol ,-1.55,-27.22725586955521,12.211986366762808,-27.58315202713584,2.266505429123888,0.0,-10.963364370610057,1.248625930687522,-4.857326410707644,3803.546846481832,79049.1805122546,91.09182105626356,0.0,7.599583333333333,7.599583333333333,3.55625637755102,-4.185416666666669,0.5564618021163961,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210430639462275,-0.393419269038867,0.393419269038867,0.210430639462275,2.0,3.0,3.625,-0.059628198822134,-0.248551864956405,-0.5545184647498711,-2.680152049350348,-0.576398014357,-2.6055791349439543,-0.265708374127123,-1.158789246119939,2.333216846448635,6.508141753294673,458.0268344586312,20.207106781186543,19.908248290463863,3.908248290463863,10.06066017177982,9.612372435695796,1.7041241452319311,0.829124145231931,0.829124145231931,0.301031036307982,0.301031036307982,0.119265518153991,0.119265518153991,-0.04,26724.665759222666,0.731455280506015,5.10367816091954,5.959999999999999,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,25.970666821283817,13.22481701862506,19.19061978638308,7.450776583120208,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,59.75686218246222,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.5488743622449,0.0,0.0,3.55625637755102,0.0,0.0,0.0,-20.355922619047625,-7.499208120748301,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Bromoacetanilide,-3.083,-32.30349428,3.66654476,-32.74742468,7.584,0.0,-10.6295,-6.9629,-8.7962,5746.512045,172192.461312,120.038392,0.094,11.452067625661376,11.452067625661376,0.124090136054421,-3.099122496220712,0.7634923555638261,214.06200000000007,205.998,212.978925976,58.0,0.0,0.220747412810443,-0.326337766932675,0.326337766932675,0.220747412810443,1.727272727272727,2.363636363636363,2.909090909090909,11.178224718048169,-0.24348256419318,0.012682864431432,-2.306710741235798,0.130073945380973,-2.368999503138978,2.290956024957644,-0.925796963916078,2.3149387838587883,3.4860797721232992,513.5260751826136,15.118802153517008,13.233426358973048,6.819422898087752,8.496793685588862,6.537533572736463,3.383318246793855,1.579544997538064,2.372543267095417,0.7946431618985441,1.19114229667722,0.448094203897401,0.646343771286739,-0.8300000000000001,8079.136355667172,2.590298235129663,3.5289206965279103,2.71791641803436,85.03803987116417,5.309813353288376,0.0,1.4118420783282,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,15.929943897949348,24.16967483065318,21.12427357632232,5.483034224680881,15.801689155591562,27.524509901984416,0.0,0.0,0.0,6.851892117295679,5.309813353288376,28.64239434648559,0.0,0.0,5.309813353288376,5.687386274683562,0.0,15.929943897949348,5.9071797293515065,4.794537184071822,0.0,16.447202010487217,28.64239434648559,1.4118420783282,0.0,0.0,29.1,42.61613295198392,4.794537184071822,0.0,9.78253286912079,0.0,0.0,0.0,0.0,0.0,15.929943897949348,11.00715197151974,58.20533210506424,2.84979580026455,11.452067625661376,-0.124814814814814,-0.6950694444444431,-1.60127551020408,-2.320246598639454,0.0,-3.099122496220712,0.0,0.125,11.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,2.0,0.0,0.0,0.0,1.0,2.407499999999999,48.445700000000016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-brompyrazone,-3.127,-42.41646303,2.75079896,-43.005603,8.163,0.0,-10.5951,-7.8443,-9.2197,9310.515018,270228.629463,153.506054,0.2602,12.299573412698413,12.299573412698413,0.020938261106911,-0.9592309145880572,0.851887875937224,266.09799999999984,258.034,264.9850739760002,76.0,0.0,0.28740287532928,-0.396343347974578,0.396343347974578,0.28740287532928,1.466666666666666,2.2,2.8666666666666663,12.7092491704248,-0.140298295698961,0.542045087962243,-2.224804209394826,0.597266279848217,-2.393453222940185,3.1568919567944462,-0.6209970618816291,2.475697821537184,2.929995507667841,839.4004013794344,17.63531001146206,15.127853549972963,8.713850089087668,10.589999272823986,7.631960763736377,4.530531842293813,2.464955194163034,3.257953463720386,1.5425498294026192,2.257309098089741,0.886967515995942,1.1435871466286711,-1.619999999999999,82094.13976217304,4.094277157649856,3.86008447928996,1.779297072129876,105.83105601097108,5.719716975726273,4.472719515832414,2.823684156656401,0.0,5.559266895052007,0.0,4.794537184071822,0.0,9.780484743446223,0.0,18.127256122989884,28.01478131327594,0.0,25.7722190972032,11.048235493677725,21.61733017263291,0.0,9.780484743446223,0.0,0.0,5.719716975726273,51.211512344087474,0.0,5.687386274683562,11.27898387077828,5.687386274683562,0.0,15.929943897949348,9.780484743446223,0.0,0.0,8.224551337021321,45.65224544903547,2.823684156656401,5.687386274683562,0.0,60.91,53.31902819355036,4.794537184071822,0.0,10.192436491558688,4.6818029351451855,0.0,0.0,0.0,0.0,21.028625706250388,11.048235493677725,60.47116782669859,2.852143683862433,12.299573412698413,3.549831821617536,-1.88099820483749,0.0,-3.229946525678172,-0.645105347694633,0.0,0.0,0.0,15.0,2.0,4.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,1.0,5.0,2.0,0.0,0.0,0.0,2.0,1.577199999999999,61.9464,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-nifedipine,-4.76,-75.79446613869293,1.416350415804875,-76.70854679207713,14.030005592480322,0.0,-10.064741702315128,-8.648398345913147,-9.356569989949625,21414.772810909693,503741.75774291216,224.21300418198555,0.593206023768544,13.335891872952883,13.335891872952883,0.6423270975056691,-4.213819444444447,0.505505297121405,346.33899999999977,328.1950000000001,346.11648629600046,132.0,0.0,0.335978301731488,-0.465580030672366,0.465580030672366,0.335978301731488,1.24,1.8,2.28,11.269962095195954,-0.245929628053554,1.5403210332995302e-16,-2.510686984017992,5.52710504455491e-17,-2.526491575262972,1.6765712734442322,-0.950292603894328,2.755377557933431,3.5429987796540248,1387.455083929363,33.99711733102786,29.84391693378309,11.843916933783095,18.996464791128304,14.957927231811595,6.010713636311637,4.193772679572437,4.193772679572437,2.891136576060658,2.891136576060658,1.958679618257639,1.958679618257639,-3.16,209655311.7158861,5.686913158634396,7.163418786222467,3.232043293699175,169.16122736042993,14.783539260888476,0.0,1.4118420783282,0.0,5.687386274683562,11.9386105759037,10.114318268765572,9.589074368143644,0.0,0.0,18.127256122989884,13.70378423459136,32.595258718663494,49.74696827378669,48.70084885778338,17.625996850587264,0.0,5.309813353288376,0.0,19.59774191995444,14.075904917765175,62.38773227736595,0.0,0.0,5.309813353288376,5.687386274683562,0.0,0.0,30.937826542486544,19.06280027574374,10.114318268765572,48.46408886654521,46.70996251690338,1.4118420783282,0.0,0.0,107.77,113.8061820990133,21.07415119307944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,23.34397897705172,148.51863399680855,0.0,37.23756275195262,11.492902730536656,-11.497966742252457,-9.095560752078612,-5.961213073192241,0.0,-7.847162934618295,-7.597195977156298,0.294117647058823,25.0,1.0,8.0,0.0,1.0,1.0,1.0,0.0,1.0,7.0,1.0,8.0,8.0,0.0,0.0,0.0,2.0,2.1756,88.40510000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Bromacil,-2.523,-44.04840486404781,3.307864153320578,-44.559126213533936,6.276073148907795,0.0,-10.982304461145109,-7.674407639742317,-9.328392833778189,8948.845296438158,244147.0402610352,144.25548603175645,0.126471491499283,12.525319349962205,12.525319349962205,0.399691987906273,-4.001976095993955,0.878196139458966,261.119,248.015,260.0160397560001,78.0,0.0,0.328349741337779,-0.31018466464308,0.328349741337779,0.31018466464308,1.8571428571428568,2.6428571428571432,3.214285714285714,10.3677963892234,-0.24901644459832,-7.459147087699433e-18,-2.590146285857729,1.733441149162518e-17,-2.583048536802094,0.92220146117251,-1.11086707253459,2.407713214637999,4.244773587957181,823.9824870111775,21.96410161513776,19.588888244936868,8.174884784051573,11.636751345948127,9.662478111218327,4.008262785275724,2.171136177748068,2.96413444730542,1.339504284503772,2.054263553190894,0.7341293851793561,1.000109090694847,-0.8400000000000001,148953.17802357985,2.843462858532297,4.125446454644114,1.819827975361501,108.41864608011711,4.977003270229252,4.472719515832414,1.4118420783282,0.0,5.559266895052007,5.689743398203474,9.361636831863176,4.794537184071822,0.0,0.0,6.851892117295679,36.00665303387009,26.79016458107052,1.37075855617022,17.86094475237084,15.929943897949348,0.0,9.544102918020606,0.0,32.946493721566064,0.0,31.00473217208,0.0,0.0,11.24901029325548,0.0,0.0,15.929943897949348,9.544102918020606,0.0,6.851892117295679,48.23763227316152,14.061793883976058,1.4118420783282,0.0,0.0,54.86,63.90625444352303,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,17.86094475237084,95.283494425548,2.52511184334845,24.54911800831443,0.0,-4.904132653061224,0.0,-4.001976095993955,-3.970063657407408,-10.814885204081635,0.0,0.555555555555555,14.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,5.0,5.0,0.0,0.0,0.0,1.0,1.57852,58.76170000000002,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,3',5,6-PCB",-8.6,-55.06806182,3.66546112,-55.60252023,3.295,0.0,-11.0916,-7.4261,-9.2589,16613.780381,561414.48707,204.318146,0.1738,7.998197278911565,7.998197278911565,0.000246913580246,-0.445622008062484,0.468721024297645,360.882,356.85,357.8444162080001,94.0,0.0,0.068676571029479,-0.082689243161857,0.082689243161857,0.068676571029479,0.7222222222222221,1.277777777777777,1.833333333333333,35.49312034722239,-0.091326642220117,1.475333080443004,-2.202065218176085,1.734930724335221,-1.972403429688035,6.170244582076541,-0.399403491801663,2.499719362818697,3.026914071477951,679.6693198807527,16.92820323027551,12.267786838055365,12.80336051416609,10.10683602522959,6.383893419027681,6.651680257083045,3.133893419027681,5.401680257083046,2.065826244035158,4.340335874962618,1.281792656538896,2.559663683902403,0.179999999999999,54493.88210944759,9.986500650273472,5.6636735958285005,2.557703585426041,139.92797668752223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,81.69047675672168,12.08483741532659,11.126902983393991,35.61883410712885,5.483034224680881,69.60563934139509,0.0,0.0,0.0,0.0,0.0,54.30547471310113,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,5.483034224680881,24.16967483065318,30.13579988244796,11.126902983393991,0.0,0.0,12.08483741532659,0.0,0.0,53.34754028116853,0.0,0.0,0.0,0.0,0.0,0.0,75.08867356607595,31.097235344755187,36.11116517594692,0.0,-0.985253527336858,-0.063703703703702,0.0,-1.492776622994875,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,2.0,7.274000000000001,81.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylphenol,-0.62,-23.12941951,4.31890199,-23.50032677,2.539,0.0,-10.2249,-5.906,-8.0655,2803.726607,66909.116288,83.721447,0.0399,7.418449074074074,7.418449074074074,0.624768518518518,-2.757175925925925,0.535935436428786,108.13999999999994,100.07599999999998,108.057514876,42.0,0.0,0.293107456810256,-0.50768728445279,0.50768728445279,0.293107456810256,1.75,2.625,3.375,1.138852558302759e-16,-0.24348529785712,-4.08441790476245e-17,-2.28552232464444,-2.005152928279232e-16,-2.133420381473682,-5.390944207395333e-17,-0.945669516583257,2.176736841677786,3.717161493472719,423.6206069520281,12.671208396324303,11.908248290463863,3.908248290463863,7.213431283003729,5.862372435695795,1.9541241452319311,1.2041241452319311,1.2041241452319311,0.653093108923948,0.653093108923948,0.301031036307982,0.301031036307982,-0.98,2148.439262735976,1.127691298419683,1.8646221994975432,0.808016780809638,59.91701324555934,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.45776231665597,4.11227566851066,5.483034224680881,14.704118084298752,0.0,1.431199657232634,0.0,0.0,6.851892117295679,0.0,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,6.851892117295679,15.158761384888534,24.16967483065318,0.0,0.0,0.0,20.23,42.33453027292976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,57.49293981481482,0.0,0.0,3.998449074074074,-0.672685185185184,-0.6611111111111101,-2.650416666666666,0.0,-2.757175925925925,0.0,0.142857142857142,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.70062,32.843799999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2,5-Trimethylhexane",-5.05,-29.492263838753395,12.501242502376138,-29.939721607420303,0.066008767242767,0.0,-11.11656340715269,1.384689877099599,-4.865947046251188,5457.468060105438,113573.68526138496,109.82262553032903,0.0,8.008333333333333,8.008333333333333,4.139817176870752,-4.702083333333333,0.533905151740736,128.2589999999999,108.09899999999998,128.15650064,56.0,0.0,0.029702168885563,-0.062773264604088,0.062773264604088,0.029702168885563,1.555555555555555,2.222222222222222,2.666666666666666,-1.6432440790288265e-15,-0.249321260353893,-0.012162389679592,-2.771704326766544,-3.6397796143623766e-16,-2.654794377903515,-5.922574720452716e-16,-1.179466458290046,2.277040266351468,7.714597680159555,537.8534371426838,24.5,24.5,4.5,12.0,12.0,2.0,1.375,1.375,0.375,0.375,0.15625,0.15625,0.0,134072.13088277445,0.73469387755102,3.239669421487603,8.0,87.75819794635862,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.632385487807774,17.681873056089238,27.415171123404395,0.0,27.415171123404395,0.0,0.0,0.0,11.308948154759856,47.00531038913715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.308948154759856,74.42048151254156,0.0,0.0,0.0,0.0,0.0,58.314258543897004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.415171123404395,150.76968537414965,0.0,0.0,0.0,-4.577083333333334,-4.427083333333336,0.0,-9.333333333333336,-21.182185374149668,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,3.4687000000000032,43.52700000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Dimethylnaphthalene ",-4.14,-31.81522596,3.11064716,-32.41753787,0.089,0.0,-9.9161,-6.8055,-8.3608,6683.115915,163246.566807,130.70062,0.1354,7.945833333333333,7.945833333333333,0.548032407407406,-2.947789115646259,0.5476492453414691,156.2280000000001,144.13199999999998,156.093900384,60.0,0.0,0.062934084273778,-0.06161948309627,0.062934084273778,0.06161948309627,0.916666666666666,1.416666666666666,1.833333333333333,2.2355275013696735e-15,-0.245944014114058,2.409529424368545e-17,-2.343177151902013,-5.281919402545818e-17,-2.184387361331162,3.7091864002796006e-16,-0.946896758992532,2.4141954494393403,3.343371319638929,772.1882999575573,18.77350269189625,18.0,6.0,10.70811855099405,9.25,3.25,2.25,2.25,1.5,1.5,0.9375,0.9375,-1.299999999999999,81534.62291391483,1.7923819188520351,2.632554053569507,1.001034368996099,89.70259788203909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,35.60313564691494,8.224551337021321,8.224551337021321,16.44910267404264,10.772448428929591,0.0,0.0,0.0,13.70378423459136,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,27.576005657436628,36.25451224597977,0.0,10.772448428929591,0.0,0.0,71.8576478928947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.34552626606197,0.0,0.0,-1.096064814814814,-1.495370370370369,0.0,-4.691846182917609,0.0,-5.895578231292517,0.0,0.166666666666666,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.456640000000002,53.422000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-6-Methylchrysene,-6.57,-47.83940797,2.70441624,-48.77370367,1.012,0.0,-9.9046,-7.2001,-8.5523,15120.847689,383843.381728,199.047851,0.273,8.699133125472411,8.699133125472411,0.335619803476946,-3.026745559334846,0.359346592036474,242.32100000000008,228.20899999999995,242.109550448,90.0,0.0,0.063250303078089,-0.061628992669309,0.063250303078089,0.061628992669309,0.684210526315789,1.368421052631579,2.210526315789474,10.961075439685098,-0.243557353905773,0.299226645875358,-2.314412344437392,0.416652133594917,-2.134851196799142,2.7986745875296943,-0.944506108467104,2.736507168590953,2.608836899101543,1547.9583433154944,24.892304845413268,23.5,9.5,15.1395280956807,12.5,5.5,4.0,4.0,2.9375,2.9375,2.09375,2.09375,-2.339999999999999,11166916.796505308,3.606037919299951,3.825757206078874,1.465061038379444,131.51092583144853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.46660578429623,44.73268889578145,4.11227566851066,15.07834411787242,19.19061978638308,32.31734528678877,0.0,0.0,0.0,6.851892117295679,0.0,72.03005727599324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,24.754071278080072,66.46660578429623,0.0,32.31734528678877,0.0,0.0,84.26817360775371,0.0,0.0,26.93112107232398,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,114.72625460036964,0.0,0.0,-2.289631624254638,-0.7195908919123201,0.0,-7.440286524867827,0.0,-3.026745559334846,0.0,0.052631578947368,19.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,5.454620000000004,83.69700000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Pentanone,-0.19,-19.86756053400783,3.96601955457236,-20.1318377768694,4.191154953758102,0.0,-10.80503065870856,-6.8390128832919626,-8.822024997859268,1868.4344142397576,40092.25180011547,64.40985330754486,0.044149876340632,11.152152777777776,11.152152777777776,2.054513888888888,-3.607638888888889,0.495768832106522,86.13399999999994,76.05399999999999,86.07316494,36.0,0.0,0.1293295322706,-0.300031213318515,0.300031213318515,0.1293295322706,2.166666666666666,3.0,3.5,-1.172380313944898e-17,-0.248335950756431,-1.8356223890264664e-16,-2.517249173276733,-1.1593657102263381e-16,-2.446726336589685,-4.833046697382211e-16,-1.09754951299081,1.981794442126775,5.46241203279211,282.56496430454683,13.577350269189626,12.908248290463863,2.908248290463863,6.654700538379251,6.204124145231932,1.2041241452319311,0.579124145231931,0.579124145231931,0.176031036307982,0.176031036307982,0.056765518153991,0.056765518153991,-0.33,870.0077600936543,0.5745880537468471,2.884132762312634,3.67,52.4102465871379,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,13.22481701862506,20.080510463031576,0.0,18.50212274577402,5.783244946364939,0.0,0.0,0.0,26.44963403725012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,40.15721959895233,0.0,0.0,0.0,0.0,17.07,32.23287898361505,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.56060185185186,0.0,11.152152777777776,0.0,0.0,-2.054513888888888,0.0,-7.17164351851852,-6.8199305555555565,0.0,0.8,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.3755,25.588999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,3',5,5',6,6'-PCB",-9.15,-63.15965759,3.58843938,-63.6665801,0.0,0.0,-11.1702,-7.5817,-9.3759,21195.245572,750159.710114,229.701397,0.2301,7.729987892276252,7.729987892276252,0.074323507180649,-0.232746493659191,0.398071015019032,429.7720000000001,427.7560000000001,425.766471504,106.0,0.0,0.06873159584075,-0.082631504145661,0.082631504145661,0.06873159584075,0.5,0.7000000000000001,0.9,35.49602196169865,-0.083287956200479,1.581162899919448,-2.182763242184867,1.890074378050327,-1.93515158243249,6.356539586455434,-0.304808998234898,2.499719362818697,3.026914071477952,677.1790948850797,16.928203230275514,11.023715784073817,15.071147352221455,10.10683602522959,5.761857892036908,7.785573676110728,3.511857892036908,6.5355736761107295,2.337768325380211,5.370447833283489,1.482866399194719,3.377170626155584,0.759999999999999,54493.88210944759,14.358476345951091,6.479848053181384,2.953511058082786,157.72456814094997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,92.80751912186012,12.08483741532659,11.126902983393991,42.922583622271056,2.74151711234044,92.80751912186012,0.0,0.0,0.0,0.0,0.0,52.2659039252572,0.0,11.126902983393991,0.0,0.0,0.0,92.80751912186012,0.0,0.0,0.0,2.74151711234044,12.08483741532659,40.18106650993061,11.126902983393991,0.0,0.0,0.0,0.0,0.0,63.39280690865118,0.0,0.0,0.0,0.0,0.0,0.0,95.54903623420054,15.459975784552505,48.508509140281625,0.0,-0.795831443688582,0.181728395061729,0.0,-0.465492987318383,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,8.0,1.0,0.0,0.0,0.0,2.0,8.580799999999998,91.95799999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl butyrate,-0.82,-27.122118454225912,5.007277890733503,-27.438755580551145,3.036656915269669,0.0,-11.469206104995765,-6.461946504679873,-8.965575763355112,2997.0929154987216,63824.193931980815,80.93978409330782,0.018130515683334,11.35314342403628,11.35314342403628,2.212384259259259,-3.742129629629631,0.5200986676423001,116.15999999999994,104.064,116.083729624,48.0,0.0,0.30499623910753,-0.465693580537839,0.465693580537839,0.30499623910753,1.875,2.75,3.375,-6.816977548123641e-17,-0.249185760723401,-1.606830585712379e-16,-2.513613175761099,-1.256382702603304e-16,-2.501940870518153,-1.2815133175743505e-17,-1.099648209866472,2.120763983923904,5.382309278934901,376.3892359326549,16.784457050376172,15.816496580927726,3.8164965809277263,8.377827084841575,7.612372435695795,1.612372435695794,0.741581623797196,0.741581623797196,0.296821848206581,0.296821848206581,0.097379887795307,0.097379887795307,-0.53,4748.3905600056205,0.91663275497016,4.624559505409582,3.652815356489944,66.69867493137701,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.70378423459136,6.372924901329379,20.080510463031576,9.300502355256729,25.980502811914505,5.969305287951849,0.0,0.0,0.0,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,42.89873671129278,0.0,0.0,0.0,0.0,26.3,38.97792456811825,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.26606316137568,0.0,11.35314342403628,0.0,0.0,-2.212384259259259,0.0,-7.258280895691612,-10.731874763794409,0.0,0.833333333333333,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,1.3496,31.540999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Triamcinolone,-3.68,-87.91040107,2.5482967,-88.86832221,11.245,0.0,-10.5046,-7.9563,-9.2305,28133.291705,644924.115189,248.388807,0.3762,19.78071393140589,19.78071393140589,2.124388578568097,-6.107937098450494,0.545907213602937,394.4389999999996,367.2230000000001,394.1791668040007,154.0,0.0,0.211669937313608,-0.389712401829487,0.389712401829487,0.211669937313608,1.5,2.357142857142857,3.035714285714285,9.514620196002864,-0.245974433406585,-3.6860529408360176e-17,-2.8988804821219,8.466040816210682e-18,-2.930428602444384,3.177921637829443e-16,-1.099355634337892,3.167666352805075,2.718951718202275,1810.8248307941087,43.79252873988395,40.32745421579241,13.327454215792406,24.15610103937481,20.546720269751656,7.413727107896203,6.25821822614851,6.25821822614851,4.888545773175168,4.888545773175168,3.39594511376597,3.39594511376597,-1.41,58831733082.62284,5.4372527455027,5.813749131185201,2.006131874526369,200.5819617861139,20.43523276442885,6.558985242916289,22.836300522459243,5.724798628930537,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,18.47706839340051,50.3416929000474,38.656075522880165,21.75534594709152,65.94216897216243,11.566489892729878,5.724798628930537,0.0,22.617896309519715,62.62533052353821,6.558985242916289,23.72931976817597,0.0,0.0,0.0,4.39041504767482,0.0,0.0,67.71535321263491,9.589074368143644,22.617896309519715,70.72293063182397,23.72931976817597,0.0,0.0,0.0,115.06000000000002,127.09802173688009,16.442867148994743,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,20.43523276442885,30.3984526399945,252.32799094337463,0.0,27.32251366462596,15.84920283085177,-24.87836685858535,-17.06018519980293,-6.800185018388032,-32.17115330005461,-14.839817062021478,0.0,0.7142857142857141,28.0,4.0,6.0,4.0,0.0,4.0,0.0,0.0,0.0,6.0,4.0,7.0,8.0,3.0,0.0,3.0,4.0,0.620499999999999,96.78720000000004,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Camphor,-1.96,-33.67177826,3.7128038,-34.12927881,4.437,0.0,-10.5321,-6.8193,-8.6757,5745.918809,127573.278545,112.15985,0.0627,12.913055555555554,12.913055555555554,2.252430555555555,-4.181712962962963,0.520631018455888,152.23700000000014,136.10899999999998,152.120115132,62.0,0.0,0.139098746270496,-0.299064288749695,0.299064288749695,0.139098746270496,1.727272727272727,2.545454545454545,3.090909090909091,-1.543528916245566e-16,-0.246810535744989,-1.0157379509951019e-16,-2.679498917798665,-1.256662409215423e-16,-2.625345738707766,-1.262889810463855e-16,-1.085646302310908,2.567585519376442,3.397518913244443,679.4602280695816,22.077350269189623,21.408248290463863,5.408248290463863,11.404700538379252,10.954124145231932,2.954124145231931,2.579124145231931,2.579124145231931,1.8916241452319311,1.8916241452319311,1.090593108923948,1.090593108923948,-0.33,147379.4088122078,1.3031639257609,1.701311022684903,0.604769179020992,90.65311785306926,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.55567635188704,24.05479795741861,33.72005226944968,0.0,26.726674082795338,5.783244946364939,0.0,0.0,16.723938624156638,39.67445105587517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,16.723938624156638,61.60658795459874,0.0,0.0,0.0,0.0,17.07,62.18163462639674,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,125.83087962962964,0.0,12.913055555555554,0.0,-8.336226851851851,-6.3372685185185205,0.0,-11.85476851851852,-12.299004629629636,0.0,0.9,11.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,2.0,0.0,2.0,2.0,2.401700000000001,44.23600000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Allyl-5-phenylbarbital,-2.369,-52.0339700522962,3.070423702601827,-52.76968191496705,2.134874188299664,0.0,-11.079714337969712,-8.009311612351162,-9.544501393948137,11445.089479618762,274708.1398425128,166.72545383316793,0.187987388211823,12.982178287981856,12.982178287981856,0.617261904761904,-3.770512093726381,0.611518381370429,244.25000000000009,232.154,244.084792244,92.0,0.0,0.327651338471186,-0.276512471267383,0.327651338471186,0.276512471267383,1.388888888888888,2.0,2.555555555555555,11.456760979583477,-0.165994266619996,0.356654910282834,-2.52547367520428,0.315689891540146,-2.786680967675348,2.209745133212696,-0.7837813060223611,2.688039560767998,3.216751128577757,966.102628145598,23.505553499465137,20.619172062391502,8.619172062391506,13.576920704511055,10.401226817695626,4.5067996266957095,3.116486112402,3.116486112402,2.160973999182911,2.160973999182911,1.372466360471161,1.372466360471161,-2.429999999999999,1577610.418214738,4.04936789559114,4.444356970002065,1.694660366706346,120.85061366839754,0.0,0.0,8.23867462605318,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,6.531038962001867,36.26416528435204,11.936376393026377,2.74151711234044,10.96606844936176,30.914881270574064,17.845473971041084,0.0,10.619626706576751,0.0,11.78791537072616,0.0,48.3586557380509,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,15.004064837540422,0.0,25.64396195472857,42.79520424635391,2.823684156656401,0.0,0.0,75.27000000000001,88.61167178639491,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,92.83175773704544,0.0,37.799860376249256,-1.2345238095238091,-5.037986111111111,-4.091609977324262,-9.133377792475011,-3.770512093726381,-1.530274995800789,0.0,0.153846153846153,18.0,2.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,2.0,5.0,3.0,0.0,1.0,1.0,2.0,0.866499999999999,64.61540000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Pentyl propanoate,-2.25,-30.28691904715882,4.937985907823237,-30.650153073905123,2.983766183623336,0.0,-11.409580020013571,-6.471594861120601,-8.940558411064274,3919.1736793478367,83406.89975150097,92.59606044279074,0.021326459293627,11.669810090702946,11.669810090702946,2.378009259259259,-3.98263888888889,0.5416729314973411,130.18699999999995,116.07499999999996,130.099379688,54.0,0.0,0.30526724468772,-0.465969208884284,0.465969208884284,0.30526724468772,1.777777777777777,2.666666666666666,3.333333333333333,-2.9374954143148613e-18,-0.249184278995701,-2.558649928516865e-16,-2.575522552550995,-1.34992308578301e-16,-2.5035735545071143,-1.1174415984145132e-16,-1.12257242866122,2.238169164179928,5.772036520576715,456.7266905218282,19.28445705037617,18.316496580927726,4.316496580927726,9.627827084841575,8.862372435695795,1.862372435695794,0.866581623797196,0.866581623797196,0.370790811898598,0.370790811898598,0.154145405949299,0.154145405949299,-0.53,16573.642660752368,1.025322588098036,5.603868808567606,5.339329135302875,75.87355804610921,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.22481701862506,13.22481701862506,22.82202757537201,9.300502355256729,28.722019924254944,5.969305287951849,0.0,0.0,0.0,32.8225589385795,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,52.01317872496262,0.0,0.0,0.0,0.0,26.3,45.35084946944763,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.04772699357522,0.0,11.669810090702946,0.0,0.0,-2.378009259259259,0.0,-11.81361949640968,-10.859241661942558,0.0,0.8571428571428571,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,1.7397,36.158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isopentyl acetate,-1.92,-30.28937487201621,5.084443810515064,-30.653584021983463,3.066516314985071,0.0,-11.510883930005058,-6.426459386713116,-8.968706201462323,3915.695409227259,83429.35460679658,92.54087195849375,0.020718177850484,11.219329648526076,11.219329648526076,2.203880857898714,-4.099791666666668,0.542209591437536,130.18699999999995,116.07499999999996,130.099379688,54.0,0.0,0.302123037200498,-0.46586693130001,0.46586693130001,0.302123037200498,2.0,2.777777777777777,3.333333333333333,-4.122578537966261e-17,-0.247508617654789,-2.988085799794113e-16,-2.649008081494935,-1.5493634759622062e-16,-2.595685665358872,-1.1479783469113062e-16,-1.143370225861664,2.216030909735363,6.13993449110862,439.2169155175013,19.28445705037617,18.316496580927726,4.316496580927726,9.627827084841575,8.862372435695795,1.862372435695794,0.991581623797196,0.991581623797196,0.319759775590615,0.319759775590615,0.122895405949299,0.122895405949299,-0.53,15618.585851814838,1.025322588098036,4.358753834981162,7.470000000000003,75.87355804610921,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.70378423459136,12.266882586692455,23.300994791338315,9.300502355256729,28.722019924254944,5.969305287951849,0.0,0.0,5.893957685363079,26.928601253216417,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,5.893957685363079,46.11922103959953,0.0,0.0,0.0,0.0,26.3,45.35084946944763,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.9815480914588,0.0,11.219329648526076,0.0,0.0,-6.240069916855631,0.0,-4.099791666666668,-15.194349489795918,0.0,0.8571428571428571,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,1.5956,36.088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Hexanoyloxymethylphenyltoin,-5.886,-81.55296241840601,3.706579481411416,-82.71595280865273,6.019518830832132,0.0,-11.070155224833956,-7.363608526788362,-9.216862370927975,30340.71972169166,715531.5013944457,269.5603782942772,0.156563542035293,14.449207693235692,14.449207693235692,0.6525431680362691,-4.577581746547973,0.43157785764433,380.4439999999997,356.2520000000001,380.1736072480007,146.0,0.0,0.327866400766681,-0.443595859557039,0.443595859557039,0.327866400766681,1.142857142857142,1.75,2.321428571428571,10.67138375685855,-0.247727980589245,-1.6627887857106962e-17,-2.6220870476734293,1.7877299762180591e-16,-2.567039211189096,0.6349413855497521,-1.137561732086497,3.207140791817437,2.380780196416368,1762.7109139212646,41.0220613574102,37.52742035285537,13.52742035285537,23.07675625728078,19.08586831040951,7.138654714909554,4.726157186467223,4.726157186467223,3.210032460147897,3.210032460147897,2.109078609938715,2.109078609938715,-3.149999999999998,20025404101.95428,5.466649698488527,8.692186270284044,3.761990302854744,197.81724333571324,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,80.0219289965874,17.49982788472337,21.4512690192018,16.44910267404264,52.05976337625881,17.907599529641427,0.0,10.209723084138854,0.0,37.88251697499654,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,74.99794149792226,60.42418707663295,1.4118420783282,0.0,0.0,75.71,144.23384967470665,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,32.93928887024325,195.9510787371244,0.0,40.32364609892905,-0.6525431680362691,-6.692512207070564,-5.173182055797268,-15.228239451045829,-17.82656121143709,-8.451686742666471,0.0,0.318181818181818,28.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,9.0,0.0,1.0,1.0,3.0,3.563000000000002,104.14270000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"2,3',5-PCB",-6.01,-42.92796189781289,3.688850844033016,-43.503696375596206,2.230886882238754,0.0,-10.798714213831428,-7.109856648590779,-8.954314510276511,10838.458103849129,329936.9669483289,166.6360364932342,0.12182132074714,7.961538170823886,7.961538170823886,0.210123456790122,-0.524009511211892,0.648945481800669,257.547,250.491,255.961333264,76.0,0.0,0.064552345563308,-0.084321388589415,0.084321388589415,0.064552345563308,0.866666666666666,1.6,2.4,12.84471126282824,-0.091339574087087,0.6453337331644381,-2.228293074582605,0.941831497367148,-2.010864029468557,4.200560324679599,-0.402830121891934,2.499719362818697,3.026914071477952,678.772722928513,16.92820323027551,14.13389341902768,9.401680257083044,10.106836025229592,7.31694670951384,4.950840128541524,2.5669467095138403,3.700840128541523,1.580718913883073,2.242156741649221,0.986227795630766,1.458683386892301,-0.6900000000000001,54493.88210944759,5.093268884856856,4.441475409041874,2.459583489895713,113.23308950738064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.88765708602414,35.77554503001347,20.631351432920976,9.59530989319154,9.59530989319154,34.802819670697545,0.0,0.0,0.0,0.0,0.0,57.36483089486704,0.0,11.126902983393991,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,9.59530989319154,42.29693095364306,15.067899941223978,11.126902983393991,0.0,0.0,42.29693095364306,0.0,0.0,26.19480292461797,0.0,0.0,0.0,0.0,0.0,0.0,44.39812956388911,54.44465111559028,17.65316361524033,0.0,-1.028268455530358,-0.463456790123455,0.0,-3.272756151843452,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,5.313800000000001,66.90800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Bromopropane,-1.73,-14.079402575517149,5.158682682776403,-14.230905478778816,4.264745351627112,0.0,-11.14424215205138,-5.985580836481711,-8.56490905415254,1457.0393053211455,48860.53191512301,58.53085179428384,0.014490239543978,6.911458333333334,6.911458333333334,2.334166666666666,-2.958333333333333,0.465988151067979,122.99299999999997,115.937,121.973112324,26.0,0.0,0.03864438229712,-0.092818649610785,0.092818649610785,0.03864438229712,2.5,3.25,3.25,-1.7230374474720408e-15,-0.247522064230554,-0.062483227505936,-2.477417089841157,-1.5977717503613241e-16,-2.400985839289754,0.0,-1.08284082887142,1.581285394678159,4.748408577925169,124.74512589171296,9.5,8.877964473009227,3.463961012123931,4.5,4.188982236504613,1.481980506061965,0.219491118252306,0.6159902530309821,0.047245559126153,0.245495126515491,0.0,0.0,0.48,88.55198210197693,0.493985198997727,3.480000000000001,2.480000000000002,45.17147636343884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.781836015245027,6.372924901329379,14.877502818656335,0.0,9.59530989319154,15.929943897949348,0.0,0.0,0.0,13.22481701862506,5.282192925464797,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.282192925464797,0.0,0.0,22.8201269118166,0.0,0.0,0.0,0.0,0.0,18.50700994408985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,47.535625,2.334166666666666,0.0,-2.536458333333333,0.0,0.0,0.0,-2.875,-2.958333333333333,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.7913,24.08499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propiconazole,-3.493,-66.8433820723891,3.8279628683418574,-67.6005717726164,6.448056133303192,0.0,-10.837737505761185,-7.009724177593411,-8.923715299292148,20250.232586004346,521429.45858450455,217.7435150416075,0.117208734685427,8.72775033856135,8.72775033856135,0.038948452066011,-4.200391095224099,0.832200447553134,342.2259999999997,325.09000000000003,341.0697821440005,118.0,0.0,0.216672198359714,-0.341621907903603,0.341621907903603,0.216672198359714,1.6818181818181812,2.590909090909091,3.363636363636363,11.239574777697957,-0.247643980680021,2.9238324925582715e-17,-2.602792398561787,5.830188340186994e-17,-2.605995532693493,1.823615102531538,-1.116619133023005,3.236725577702873,2.520127632934546,1302.3630208354737,30.524579547452827,27.414066313446057,11.925924205482966,17.249342211078886,14.012495042686847,6.268423988705304,3.715266656511221,4.471195602529677,2.3671644785270542,2.8396200697885883,1.552704754705039,2.008941368173995,-1.139999999999999,75977957.5605797,5.178431117038082,6.542255526961242,3.127284143532597,162.5822638263452,9.473725907600098,21.84512022458884,0.0,5.787111152570596,0.0,0.0,0.0,9.665781456092391,5.098681808301038,0.0,42.46911550675339,18.45776231665597,20.18139469862986,28.62770503296936,32.776621362493835,23.20187978046503,0.0,14.76446326439343,0.0,37.96173078379096,6.558985242916289,46.34271767010198,0.0,0.0,0.0,0.0,0.0,23.20187978046503,27.403466534259707,21.75769674448664,0.0,48.46408886654521,30.73399955092233,10.045266627482652,0.0,0.0,49.17,90.86343369680924,0.0,0.0,4.6818029351451855,0.0,0.0,0.0,0.0,0.0,10.082660329248244,55.978501142958926,147.53869515778968,12.020594081179471,3.270569761836221,1.607022081434434,-1.223849836230788,-3.767145849080374,-3.118802660724783,-14.472012157003746,-11.549515023644569,0.0,0.466666666666666,22.0,0.0,5.0,0.0,1.0,1.0,1.0,1.0,2.0,5.0,0.0,7.0,6.0,0.0,1.0,1.0,3.0,3.653400000000003,83.89500000000004,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Formothion,-1.995,-47.29434290190552,2.405535170642001,-47.699231876763314,5.323232788808719,0.0,-10.579523150507514,-8.173982534947612,-9.376776354679134,10590.320407369616,322867.8357190107,161.44500633406597,0.270455631274603,12.070411470143611,12.070411470143611,0.508935185185184,-4.61372055303603,0.519212857588058,257.273,245.177,256.99453649400004,82.0,0.0,0.246795907933122,-0.325030759932429,0.325030759932429,0.246795907933122,1.8571428571428568,2.5,2.928571428571428,11.501951961032736,-0.245658088923903,-3.5176893819960867e-17,-2.416836448454538,-3.483541061072025e-17,-2.558466847187898,4.1741395598059773e-16,-0.949765723009114,2.1712612196568912,5.894466270274788,579.9985133323803,21.35337115112852,18.34391693378309,8.871337286638463,11.097388086984813,8.671737862749817,6.731469869914787,1.554986800819486,7.326692016061326,0.7627415409192081,4.209398709589904,0.237948932711324,1.759640529064278,0.059999999999999,51969.13729248768,3.818647243423446,6.526490931255662,4.522952947539211,108.89852842470044,9.047494323423637,1.37075855617022,0.0,17.986864275447367,0.0,0.0,14.48898409899412,0.0,0.0,0.0,11.38172479611316,11.806856088638648,27.90552459889852,13.929508222171478,35.08567136560992,41.175445160199175,0.0,4.899909730850478,0.0,0.0,26.756688703197582,0.0,0.0,0.0,0.0,0.0,0.0,17.075262396891215,43.949925108717366,30.443424780205923,0.0,16.44910267404264,0.0,0.0,0.0,0.0,55.84,61.025187505608585,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.85435041206228,16.44910267404264,93.4806749181154,4.12863142479214,22.444694035021413,0.0,-8.074893392542204,-2.083325302343159,0.0,-2.068281289367599,-3.525639487276391,-6.662972017510713,0.6666666666666661,14.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,8.0,8.0,0.0,0.0,0.0,0.0,0.851699999999999,59.59500000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-methylpteridine,-0.466,-29.74098241,1.09068373,-30.1754702,4.143,0.0,-9.9502,-8.8595,-9.4049,4145.097982,100091.710544,100.739552,0.8603000000000001,7.309230914588057,7.309230914588057,0.155439814814814,-2.567803760393046,0.5493567119827261,146.15300000000005,140.105,146.059246192,54.0,0.0,0.181041576441801,-0.249370072596307,0.249370072596307,0.181041576441801,1.272727272727272,2.181818181818181,3.090909090909091,12.137919408372252,-0.243469161352172,0.188763144104147,-2.191659264715778,0.184824223160382,-2.141013030748911,2.669246260854952,-0.9447647789179412,2.177296638044383,2.881089746355598,594.9141050404634,12.792528739883943,11.288854381999831,5.288854381999832,7.786712265874595,5.788854381999832,2.788854381999832,1.791640786499874,1.791640786499874,1.133320393249937,1.133320393249937,0.673918327243724,0.673918327243724,-1.58,4753.03856085089,2.477015819512462,2.229407107173155,0.920203109538087,71.78642469042168,0.0,13.190830987752708,5.647177220767728,0.0,0.0,0.0,0.0,19.93591408378884,0.0,0.0,0.0,6.851892117295679,16.458066090140182,8.435445107188901,8.224551337021321,11.16387793838399,0.0,19.93591408378884,0.0,6.851892117295679,0.0,24.34309013044421,0.0,0.0,0.0,0.0,0.0,0.0,19.93591408378884,0.0,6.851892117295679,13.91847933186978,18.64916213559575,0.0,11.16387793838399,0.0,51.56,31.19498224773989,0.0,0.0,11.16387793838399,0.0,0.0,0.0,0.0,0.0,19.93591408378884,8.224551337021321,43.637112622826905,0.0,14.30652163643235,0.0,-0.7429398148148131,0.0,0.0,-1.382890684051397,-2.567803760393046,0.0,0.142857142857142,11.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,0.7282199999999991,39.86500000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Thiourea,0.32,-13.28162792,3.24057303,-13.43104291,8.185,0.0,-9.2199,-5.9793,-7.5996,1022.211346,31935.179383,51.329486,0.097,6.391203703703704,6.391203703703704,0.023148148148148,-0.48148148148148,0.370873527205618,76.12399999999998,72.092,76.009519128,24.0,0.0,0.160496298799641,-0.376505714838091,0.376505714838091,0.160496298799641,2.0,2.5,2.5,1.976281456853295e-31,-0.141089235164969,-2.0816681711721682e-17,-2.211865219143,0.0,-2.663202781792924,0.0,-0.748719868596257,1.640336064760443,3.65123357893369,82.03910001730776,6.732050807568877,5.802675481463779,2.619172062391504,3.553418012614795,2.440192122731721,1.059586031195752,0.282574185835055,0.647722557505166,0.0,0.0,0.0,0.0,-0.31,39.36806555425064,0.596593738060286,1.06174721189591,8.372622268470339,35.629921198684464,11.439433951452546,0.0,10.759805198037562,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.217873443046695,0.0,0.0,5.647368313312802,17.330310327771453,0.0,0.0,11.439433951452546,0.0,0.0,0.0,0.0,0.0,11.439433951452546,0.0,0.0,12.217873443046695,5.112436884724758,0.0,0.0,0.0,0.0,5.647368313312802,0.0,0.0,52.04,5.112436884724758,0.0,0.0,11.439433951452546,0.0,0.0,0.0,0.0,0.0,12.217873443046695,5.647368313312802,25.564814814814817,4.203703703703703,0.0,-0.48148148148148,0.046296296296296,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,-0.8113,20.972800000000007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Xylene ,-2.77,-22.22233216,4.49805488,-22.6359346,0.133,0.0,-10.3149,-5.8168,-8.0658,3279.282103,77464.798999,90.770429,0.0367,7.508449074074074,7.508449074074074,0.7587962962962961,-2.826351095993953,0.475757685340321,106.16799999999994,96.08799999999998,106.07825032,42.0,0.0,0.062559647536848,-0.059062579180238,0.062559647536848,0.059062579180238,1.125,1.5,1.75,-5.435643694469182e-16,-0.245948275663499,-0.017475956595075,-2.333015518365744,1.0350319523569281e-17,-2.192832804049507,-5.721608828976743e-17,-0.948583147164376,2.104954369564888,3.7855341092712713,406.11687611234936,14.464101615137752,14.0,4.0,7.886751345948131,7.0,2.0,1.25,1.25,0.625,0.625,0.3125,0.3125,-0.78,3673.14537489073,0.9420016699918112,1.993744712287255,1.093537203382253,64.21099234996834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.29657781404717,13.70378423459136,8.224551337021321,5.483034224680881,13.7075855617022,0.0,0.0,0.0,0.0,13.70378423459136,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,24.83448854509619,24.16967483065318,0.0,0.0,0.0,0.0,49.00036204863853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,72.99575774754346,0.0,0.0,0.0,-1.517592592592592,0.0,-3.325462962962961,0.0,-5.652702191987906,0.0,0.25,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,2.30344,35.916,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Diethylbenzene",-3.28,-28.54881262813242,4.637895190316232,-29.05474176638362,0.9697552753510752,0.0,-10.46359644310733,-5.825714707474106,-8.144694695241789,5332.779813009215,122950.57796784812,114.17860085652516,0.038378239902141,7.76261574074074,7.76261574074074,0.9785029289493572,-3.411909486016631,0.5831204703949601,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062570312227169,-0.061974579935918,0.062570312227169,0.061974579935918,1.3,1.8,2.2,-8.66132436715418e-16,-0.249103463832467,-1.1917832008266299e-16,-2.491173870648443,-2.2136365203223176e-16,-2.404637861121127,-5.983764376442317e-16,-1.056989812254858,2.364830450384167,4.109757499209722,592.2348362754539,19.46410161513776,19.0,5.0,10.38675134594813,9.5,2.5,1.5,1.5,0.9375,0.9375,0.5,0.5,-0.78,46750.33317364459,1.155447255440044,3.403772293555244,1.381397844995559,82.56075857943272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.87345906524454,23.87275278605275,13.7075855617022,5.483034224680881,19.19061978638308,0.0,0.0,0.0,0.0,26.44963403725012,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,44.02130700436845,24.16967483065318,0.0,0.0,0.0,0.0,61.74621185129728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.24008408919124,0.0,0.0,0.0,-2.42662037037037,0.0,-4.206542894935751,-6.783101851851853,-6.82381897203326,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.811400000000001,45.19800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hexachloroethane,-3.67,-31.5674183,5.28007008,-31.60554563,0.0,0.0,-12.5235,-7.2435,-9.8835,4721.966118,189154.384621,104.301806,0.0282,5.144290123456789,5.144290123456789,1.849537037037036,-1.849537037037036,0.5625816127094441,236.74,236.74,233.81311608,50.0,0.0,0.236391438360426,-0.078797146120142,0.236391438360426,0.078797146120142,0.5,0.625,0.625,35.59112605046058,10.889108689966111,2.434713324889984,-2.185477928258298,2.47920945226597,-2.230718119973552,6.828470316892559,1.100837767388854,1.2532975784630431,4.020391543176799,61.50977500432693,7.0,3.267786838055363,7.80336051416609,3.25,1.383893419027681,3.651680257083045,0.9955181380852692,5.557982985684381,0.321428571428571,2.8928571428571432,0.0,0.0,1.74,21.30605883387173,9.739999999999998,2.773447111992524,3.048261290221903,76.92379050351619,0.0,0.0,0.0,7.585071871059542,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,7.585071871059542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,7.585071871059542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.585071871059542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,-3.699074074074073,30.86574074074074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,3.7268,40.580000000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Flucythrinate,-6.876,-96.05692394196453,3.506852754860927,-97.4064765561366,6.66544136631966,0.0,-10.52015096034976,-7.013306881778322,-8.766736764385533,38418.14655502026,925320.786636119,305.0067958861345,0.183209677297897,14.222814066925022,14.222814066925022,0.924824533789516,-4.962803772034949,0.341733964101503,451.4689999999997,428.28500000000014,451.1595146560006,170.0,0.0,0.387031973302189,-0.457370815414596,0.457370815414596,0.387031973302189,0.9696969696969692,1.666666666666666,2.303030303030303,11.282955509410462,-0.244994886580585,0.055617277334627,-2.612803764493921,0.4192,-2.56336246606769,2.108383940529583,-1.104977578113327,3.072356800730044,2.4972593691552563,2110.7168517321934,43.798082239349085,38.83613570337386,15.836135703373865,25.099689287261025,19.780440287382728,8.280440287382728,5.372675597606541,5.372675597606541,3.292015350011612,3.292015350011612,2.039553913396307,2.039553913396307,-3.919999999999998,124351488401.9026,7.839985207100595,11.09540180476564,6.530386891215296,223.0052582265432,14.210588861400147,23.31775681264399,1.37075855617022,6.080018026949988,0.0,12.556862013599634,4.794537184071822,0.0,14.042721650088126,0.0,56.00071518823442,47.71192142303984,16.529519941058755,25.084577471746154,59.31340293273673,5.969305287951849,5.261891554738487,0.0,5.893957685363079,32.26531667255221,0.0,89.67834618301686,0.0,23.31775681264399,9.473725907600098,8.78083009534964,17.248535499851716,0.0,12.556862013599634,9.53140013787187,17.22507055289384,68.33210972221352,78.55144319962284,0.0,0.0,0.0,68.55000000000001,151.05546132873573,18.837258834159947,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,4.736862953800049,41.00117269951517,226.87736820190864,0.0,14.222814066925022,10.139221865310116,-3.593359437800969,-16.436618881653196,-17.125870473553785,-4.085671695720172,-13.831216978748955,0.0,0.23076923076923,33.0,0.0,5.0,0.0,0.0,0.0,3.0,0.0,3.0,5.0,0.0,7.0,11.0,0.0,0.0,0.0,3.0,6.627980000000005,118.05700000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Nitropropane,-0.8,-20.96191451,3.37848889,-21.15344434,5.339,0.0,-11.9678,-8.5893,-10.2786,1374.811545,28811.110368,53.790192,0.1153,10.054930555555554,10.054930555555554,1.583958333333334,-3.62673611111111,0.368378395932046,89.09399999999997,82.038,89.047678464,36.0,0.0,0.203154210961637,-0.264548849726141,0.264548849726141,0.203154210961637,2.333333333333333,3.0,3.166666666666666,3.216682634522031e-16,-0.247524051493728,-1.7774343197019788e-17,-2.447690141325341,-4.814824860968091e-35,-2.501116212486103,-3.1991700430390466e-17,-1.129792975937138,1.835624055439132,5.158825498434272,220.2677694095561,11.077350269189626,9.763710176427685,2.763710176427684,5.443375672974064,4.588755169420089,1.088755169420089,0.493913183960037,0.493913183960037,0.147188792355022,0.147188792355022,0.045643546458763,0.045643546458763,-0.6000000000000001,260.6586158723568,0.8044321329639891,2.627272727272727,3.400000000000001,45.95690448029728,0.0,2.74151711234044,0.0,6.496859684315945,0.0,0.0,10.114318268765572,0.0,0.0,0.0,6.851892117295679,0.0,18.150028730998148,0.0,14.51862094200921,0.0,0.0,0.0,0.0,13.22481701862506,6.496859684315945,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,11.420170733133617,0.0,10.114318268765572,22.8201269118166,0.0,0.0,0.0,0.0,43.14,24.64498775175868,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,46.732708333333335,0.0,8.470972222222219,10.054930555555554,0.0,0.0,0.0,-3.510416666666667,-6.998194444444444,0.0,1.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.6731,22.1524,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Menthone,-2.35,-34.686773797667335,3.663403379552934,-35.162888519682184,4.494464436394424,0.0,-10.574396509055756,-6.910933014281142,-8.74261587931054,6267.031424757509,136218.33587458308,117.44689608291618,0.067438036037263,12.91534722222222,12.91534722222222,2.626388888888888,-4.4868055555555575,0.567161437022081,154.25300000000016,136.10899999999998,154.135765196,64.0,0.0,0.135997092119834,-0.299381047298347,0.299381047298347,0.135997092119834,1.818181818181818,2.636363636363636,3.272727272727273,-6.384004015430419e-16,-0.247893506863132,-2.10050155538691e-16,-2.789048012273771,-2.2327527506859536e-16,-2.739188098878757,-4.620308429754714e-16,-1.144610527660919,2.458467725883964,4.262110628966124,680.9010643439059,24.077350269189623,23.408248290463863,5.408248290463863,12.154700538379252,11.704124145231932,2.704124145231931,1.8291241452319311,1.8291241452319311,1.028093108923948,1.028093108923948,0.565077590769957,0.565077590769957,-0.33,245905.7758138177,1.213841500572588,3.377570644150869,2.047132731821961,94.4688900069341,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.55567635188704,24.533765173384914,36.94053659775642,0.0,29.468191195135777,5.783244946364939,0.0,0.0,17.681873056089238,39.67445105587517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,17.681873056089238,64.34810506693918,0.0,0.0,0.0,0.0,17.07,63.13956905832934,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,137.9848256802721,0.0,12.91534722222222,0.0,0.0,-15.717479213907788,0.0,-12.977685185185187,-12.288341836734697,0.0,0.9,11.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,1.0,0.0,1.0,1.0,2.6477000000000013,46.35000000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 24,-5.36,-53.53560473353865,2.3734134665157622,-54.29590878131863,2.282640066312679,0.0,-9.956484840538664,-7.583139942014061,-8.769840659949574,14194.666610438824,365910.1848993845,187.40634031547228,0.331882686732121,12.970920256991684,12.970920256991684,0.001274880322499,-3.4501740835223,0.865388139131384,273.72299999999973,261.62699999999995,273.0668896840004,96.0,0.0,0.258989202210779,-0.324132592563971,0.324132592563971,0.258989202210779,1.631578947368421,2.526315789473684,3.368421052631578,11.536278145144376,-0.247485905426683,0.370025105973808,-2.49769563535153,0.460949661318164,-2.51379270779647,2.724349784696962,-1.033205001114313,2.753700276079917,2.6436061040176453,1135.2350177467472,23.79001054984132,21.127853549972965,9.88378249599142,14.051324138229171,10.905567561486356,5.336318438995626,3.42257898628796,3.800543459297187,2.34633752382691,2.5353197603315243,1.576653367847052,1.713402198835785,-2.07,3082373.679931988,4.49085124477756,4.551908461502076,1.938739185385092,132.48932731115704,10.209723084138854,5.817862777835028,1.4118420783282,0.0,5.9071797293515065,0.0,4.794537184071822,4.983978520947208,0.0,0.0,11.600939890232516,37.06398565561216,24.54618098972313,25.16277537808544,21.28472338027244,34.700754946786176,0.0,4.983978520947208,0.0,6.851892117295679,16.706582768454798,46.97107355456955,0.0,0.0,10.209723084138854,17.192635327202154,0.0,11.600939890232516,17.38801793461466,0.0,0.0,32.28822491093691,36.38498874913123,6.434475392069527,0.0,0.0,45.23,83.41964041273485,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,4.983978520947208,28.09112608643313,95.36934869369558,5.927903859074493,16.823134448223733,-0.6712284790459391,-2.520351946334089,-2.281910588309398,-4.262156312113322,-0.88545498446292,-6.888173579617036,0.0,0.142857142857142,19.0,1.0,4.0,0.0,1.0,1.0,1.0,1.0,2.0,3.0,1.0,5.0,2.0,0.0,0.0,0.0,3.0,3.458700000000001,76.32220000000002,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3-Dichloronitrobenzene",-3.48,-34.43980879,2.22608954,-34.75402189,6.548,0.0,-11.3866,-9.1605,-10.2736,4680.782363,138463.12833,106.527077,0.3392,10.456248425296044,10.456248425296044,0.375586419753086,-0.8948148148148141,0.506569141897187,192.00100000000003,188.977,190.954083696,58.0,0.0,0.288906713612696,-0.258262479856549,0.288906713612696,0.258262479856549,1.545454545454545,2.181818181818181,2.727272727272727,15.99805716411614,-0.091320425374141,1.062275430811694,-2.093925285418513,1.218980741235813,-1.980177606916496,4.561387627096357,-0.430160430963809,2.112066060343762,3.682463305848331,395.0230231883477,11.04145188432738,8.019639122446138,6.531497014483048,6.374785217660714,3.966719642429317,3.222648588447771,1.608681055844254,2.364610001862709,0.936331819665369,1.684526003861734,0.484812044942659,0.785058550117934,-0.8,971.5503877581306,4.954820936639118,3.067883356476889,1.612114656571119,76.90582279626354,0.0,5.022633313741326,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,29.24429848812833,6.042418707663295,6.042418707663295,14.058220031069656,9.035586717328332,28.8892660551486,0.0,0.0,0.0,0.0,0.0,38.28684101923811,0.0,0.0,0.0,5.687386274683562,0.0,23.20187978046503,4.923311048817671,0.0,10.114318268765572,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,43.14,33.76058676023244,10.114318268765572,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,27.31415544897569,21.621916729654824,10.950709876543208,9.561433610481233,9.610908919123206,-0.73827160493827,0.0,-1.784475308641974,0.0,0.0,0.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,5.0,1.0,0.0,0.0,0.0,1.0,2.901600000000001,43.11640000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-thiamylal,-3.46,-52.14092218470436,1.956163021964823,-52.806728729881975,1.9164196136574727,0.0,-10.39198546612038,-8.435837156767715,-9.413867827917551,13341.15636148658,332339.7196262758,177.1338259905494,0.415730798540095,13.355982615268328,13.355982615268328,0.6404483182161751,-4.848263888888891,0.444091491706806,254.35500000000016,236.211,254.108898816,94.0,0.0,0.241932085484114,-0.301888655252245,0.301888655252245,0.241932085484114,1.8235294117647047,2.5294117647058822,3.058823529411764,1.7871222847953262e-15,-0.248432038278597,-8.556775409934376e-17,-2.72323676959688,-1.1020028685276999e-16,-2.825690072598553,3.451842742984185e-17,-1.136325595249949,2.674884141368537,4.622196163967386,941.5122828168192,28.541451884327383,26.119172062391502,8.935668643319232,15.151494223968111,12.901226817695628,4.415047917159575,2.741486112402001,3.106634484072111,1.848473999182911,2.031048185017966,1.091216360471161,1.257039052638681,-1.23,5012064.159889296,3.016689159689441,5.401598681435423,2.386315489171115,132.24531118248447,10.619626706576751,5.41499046939678,7.93612104138116,11.814359458703011,0.0,0.0,9.589074368143644,0.0,0.0,6.531038962001867,26.128780881956303,30.857680931068533,17.819861230212858,4.11227566851066,34.34489542352356,29.144669786474463,0.0,10.619626706576751,11.308948154759856,32.8225589385795,0.0,12.583110708037434,0.0,0.0,10.619626706576751,0.0,0.0,12.217873443046695,16.926796343427768,9.589074368143644,11.308948154759856,54.75469583730307,12.583110708037434,2.823684156656401,0.0,0.0,58.2,84.2610408513813,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.217873443046695,24.755821055379915,140.38288676041407,4.510454945095322,26.711965230536656,-2.60849824420509,-4.635324074074076,-9.758741969009828,-1.9861682728647,-13.488704530423284,-10.377869845469055,0.0,0.583333333333333,17.0,2.0,4.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,7.0,0.0,1.0,1.0,1.0,1.5159999999999991,70.20240000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fluoranthene,-6.0,-39.3612461,2.59118167,-40.14374786,0.518,0.0,-10.2599,-7.6687,-8.9643,10250.720981,264796.017506,164.847101,0.3114,8.238832199546486,8.238832199546486,0.006481481481481,-0.50063775510204,0.393925566220039,202.25600000000009,192.176,202.07825032,74.0,0.0,0.062947220073081,-0.061607055994408,0.062947220073081,0.061607055994408,0.5625,1.0625,1.625,11.254027369609013,-0.092696026394086,0.5523790437789561,-2.196576675197233,0.6112333394750661,-1.976696990658089,3.014172129914334,-0.418362688547221,2.963223157121463,2.448154783922087,1091.3200735088944,19.23760430703401,18.0,8.0,12.106836025229592,9.75,4.75,3.5,3.5,2.6875,2.6875,2.03125,2.03125,-2.079999999999999,726671.2148208964,3.20637380251651,2.732404740131078,0.8488877804628441,108.21403570544506,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,33.02625439571757,0.0,13.7075855617022,13.7075855617022,10.772448428929591,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,33.02625439571757,0.0,0.0,48.33934966130636,0.0,0.0,45.11109181104417,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,80.96592970521542,0.0,0.0,0.036167800453515,0.042592592592593,0.0,-4.378023431594858,0.0,0.0,0.0,0.0,16.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.487200000000002,68.37800000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propylisopropylether,-1.34,-24.055064164434874,10.967784634443069,-24.359748817872983,1.479585547079923,0.0,-10.696250252296595,0.271562322130167,-5.212343965083214,2906.6440386279032,59878.006677247846,79.71629235727298,0.0,7.426041666666666,7.426041666666666,3.56855867346939,-3.858333333333336,0.5278384219361171,102.17699999999994,88.065,102.104465068,44.0,0.0,0.059737245346556,-0.378808647594631,0.378808647594631,0.059737245346556,2.0,2.857142857142857,3.428571428571428,-2.2449118277444965e-15,-0.249261597559552,-0.148001955965935,-2.600291067393825,-0.02740543665424,-2.589494105695888,-7.059833033593032e-16,-1.125990455101276,2.102226755769158,5.891213191558563,356.39614600878207,17.707106781186546,17.408248290463863,3.408248290463863,8.707106781186548,8.408248290463863,1.4082482904638631,0.658248290463863,0.658248290463863,0.204124145231931,0.204124145231931,0.076546554461974,0.076546554461974,-0.04,6155.319940892096,0.6205555800980711,4.127785234899329,5.960000000000001,65.34709383166889,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,20.076709135920737,21.637329360788705,10.192293695460648,23.927482740183127,0.0,0.0,0.0,0.0,33.00861928016641,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.639003269866276,4.736862953800049,0.0,46.11922103959953,0.0,0.0,0.0,0.0,9.23,39.567604523082686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.3319090136054,0.0,0.0,0.0,0.0,0.0,0.0,-7.564583333333335,-14.767325680272114,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,1.8214,31.378999999999984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Dimethylnaphthalene",-4.29,-31.81722891,3.17368393,-32.42058268,1.07,0.0,-9.9779,-6.8042,-8.3911,6682.782801,163249.688547,130.696624,0.1303,8.030208333333334,8.030208333333334,0.5053240740740731,-2.984863945578231,0.5476492453414691,156.2280000000001,144.13199999999998,156.093900384,60.0,0.0,0.063205827488948,-0.061629215761945,0.063205827488948,0.061629215761945,1.166666666666666,2.083333333333333,2.916666666666666,1.1879721934039832e-15,-0.245933201611435,-2.9495690564207073e-16,-2.345540940255659,9.334524254604619e-17,-2.192350547013983,5.938577647983659e-16,-0.94669869232985,2.38589267504074,3.311564132563859,842.6882999575571,18.77350269189625,18.0,6.0,10.70811855099405,9.25,3.25,2.25,2.25,1.4375,1.4375,0.9375,0.9375,-1.299999999999999,79168.69074320185,1.7923819188520351,2.632554053569507,1.095421436004162,89.70259788203909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.81796373767676,30.039684155217948,8.224551337021321,8.224551337021321,16.44910267404264,10.772448428929591,0.0,0.0,0.0,13.70378423459136,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,27.576005657436628,36.25451224597977,0.0,10.772448428929591,0.0,0.0,71.8576478928947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.2944426729025,0.0,0.0,-1.015509259259258,-1.6270549886621302,0.0,-4.526948696145123,0.0,-5.958263062169312,0.0,0.166666666666666,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.456640000000002,53.42200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-diethylstilbestrol,-4.07,-56.87471775013536,3.580719267454635,-57.79531819849868,2.251743130511706,0.0,-9.764490270492136,-6.183763634882747,-7.97414820157947,17505.807127531938,418315.9234777869,208.3119462152387,0.129220388198342,8.463861725245653,8.463861725245653,0.9915518862567472,-3.927969104308393,0.7796984854737201,268.35599999999977,248.196,268.14632988000034,104.0,0.0,0.29309207490104,-0.507966248013598,0.507966248013598,0.29309207490104,0.9,1.3,1.6,2.249752325565224e-15,-0.249102528145898,7.926969657827078e-17,-2.50160431878971,5.484127928408871e-17,-2.331419974792218,7.8875545496168695e-16,-1.0499961310688,2.814875606227668,3.597105447953979,1207.919464149887,31.49711733102786,29.816496580927726,9.816496580927726,17.926862566007454,14.97474487139159,5.158248290463863,3.408248290463863,3.408248290463863,2.204124145231931,2.204124145231931,1.352062072615965,1.352062072615965,-2.219999999999999,96647416.87391403,3.328894718517677,6.286951762872694,3.020901581332349,147.84976500375907,10.217616382214423,11.49902366656781,0.0,0.0,2.862399314465268,0.0,0.0,0.0,0.0,0.0,37.87345906524454,59.18863667684446,13.7075855617022,10.96606844936176,34.89127039327839,11.146209060138537,2.862399314465268,0.0,0.0,26.44963403725012,0.0,59.46625264470035,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,13.080015696679691,0.0,0.0,62.25019103170813,48.33934966130636,0.0,11.146209060138537,0.0,40.46,108.56111940865682,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,27.536053325529227,160.2870226479528,0.0,0.0,8.191370123947824,-5.860691242546402,-1.983103772513494,-9.767668901965436,-7.855938208616786,-7.677657312925176,0.0,0.222222222222222,20.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,2.0,2.0,8.0,0.0,0.0,0.0,2.0,4.828600000000005,83.60960000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorothalonil,-5.64,-41.11378849,2.81547318,-41.59009087,2.966,0.0,-11.6852,-8.8697,-10.2775,8404.845393,280644.777855,143.781146,0.2774,8.704536407155455,8.704536407155455,0.036265432098764,-0.074629629629629,0.524970362119586,265.914,265.914,263.88155872,70.0,0.0,0.102378678874003,-0.19232290011432,0.19232290011432,0.102378678874003,0.642857142857142,1.0,1.2857142857142851,35.50069559863487,10.132631376421902,2.191738401773808,-2.053695676144457,2.397734478645572,-1.887548796941586,6.503035179724944,1.446040323436282,2.164175728963355,3.781719623999497,440.5804759440678,10.878315177510853,6.406285083036824,9.430000867110644,6.540111220059322,3.203142541518412,4.715000433555321,2.229535743768433,3.741393635805343,1.486982078692391,3.192304069148645,0.829868048550036,1.899925919328703,-0.639999999999999,1177.3115965560655,11.434850299401196,4.255635544020216,1.628792106973085,100.15951161875428,0.0,12.138442625584547,0.0,0.0,0.0,0.0,0.0,0.0,10.523783109476971,0.0,46.40375956093006,0.0,0.0,31.21743623835929,0.0,46.40375956093006,10.523783109476971,0.0,0.0,0.0,0.0,31.21743623835929,0.0,12.138442625584547,0.0,0.0,0.0,46.40375956093006,0.0,0.0,22.66222573506152,11.126902983393991,0.0,20.090533254965305,0.0,0.0,47.58,0.0,0.0,0.0,31.21743623835929,0.0,0.0,0.0,12.138442625584547,0.0,0.0,56.92754267040704,0.0,22.81197656840514,0.0,17.220708616780048,-0.084660493827159,0.0,3.49641975308642,0.0,0.0,0.0,0.0,14.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,4.043559999999999,55.912000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3',4',5-PCB",-7.25,-46.97749731,3.51229302,-47.53974757,3.394,0.0,-10.7903,-7.278,-9.0341,12599.985176,400088.695652,179.006646,0.1427,7.986229528848576,7.986229528848576,0.185432098765431,-0.455558075081884,0.607288405418812,291.9919999999999,285.944,289.92236091200016,82.0,0.0,0.064554193402652,-0.084319602127682,0.084319602127682,0.064554193402652,0.75,1.4375,2.1875,13.14698834521966,-0.088905058879617,0.6526577327504111,-2.222257416530411,1.097161908912364,-2.000614661117493,4.556817311157805,-0.372234477492837,2.499719362818697,3.026914071477952,679.6693198807528,16.928203230275514,13.511857892036907,10.535573676110728,10.106836025229592,7.005928946018454,5.517786838055363,2.755928946018454,4.267786838055364,1.710924317849666,2.8470586678347143,1.03347335475692,1.600420064270761,-0.4,54493.88210944759,6.510486334090374,4.8484918126975,2.464317019722425,122.13138523409452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.44617826859336,35.77554503001347,15.608718119179647,18.26981796450397,8.224551337021321,46.40375956093006,0.0,0.0,0.0,0.0,0.0,56.34504550094507,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,8.224551337021321,36.25451224597977,20.090533254965305,11.126902983393991,0.0,0.0,36.25451224597977,0.0,0.0,31.21743623835929,0.0,0.0,0.0,0.0,0.0,0.0,54.6283108979514,47.02661109711375,23.516170739900893,0.0,-1.149903838078439,-0.403209876543209,0.0,-2.545223677948544,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,5.967200000000002,71.918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-styrene oxide,-1.6,-25.23418513,4.59132327,-25.63705704,2.427,0.0,-10.871,-6.2797,-8.5754,3320.965636,79909.248256,90.583475,0.0378,7.667129629629629,7.667129629629629,0.464351851851851,-2.332317649281934,0.51427882876329,120.15099999999994,112.08699999999996,120.057514876,46.0,0.0,0.105957244590413,-0.368047025492976,0.368047025492976,0.105957244590413,1.666666666666666,2.333333333333333,2.8888888888888893,10.233663087366065,-0.165415987746454,-0.004573143752933,-2.228396464203653,1.302580173862651e-16,-2.148852434833772,0.6611255158107661,-0.726009393584068,2.727553850174011,2.727763104921328,483.7320221416752,13.171208396324303,12.408248290463863,4.408248290463863,7.632533261729492,6.408248290463863,2.408248290463863,1.5332482904638631,1.5332482904638631,0.9311862178478972,0.9311862178478972,0.49110862707794,0.49110862707794,-0.8200000000000001,5727.863085365423,1.428748781985171,1.848446213205853,0.958145583381906,65.50876542561036,4.736862953800049,6.080018026949988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.21209353831648,5.563451491696996,0.0,17.525053692278046,15.702931403161807,0.0,0.0,0.0,0.0,6.080018026949988,6.558985242916289,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,6.558985242916289,4.736862953800049,0.0,22.60953796800874,30.21209353831648,0.0,0.0,0.0,12.53,48.41454829987974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,63.99883503401361,0.0,0.0,0.0,-0.464351851851851,0.0,-2.980406273620559,-2.221759259259259,-2.332317649281934,0.0,0.25,9.0,0.0,1.0,0.0,1.0,1.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,2.0,1.7579,35.135000000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isopropylbenzene ,-3.27,-25.38162661,4.72731238,-25.84078132,0.595,0.0,-10.6452,-5.9179,-8.2815,4253.620971,98982.29929,102.600352,0.0355,7.917129629629629,7.917129629629629,0.785015117157974,-3.410442649281936,0.5342617380464311,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062570685074054,-0.06224839474669,0.062570685074054,0.06224839474669,1.444444444444444,2.111111111111111,2.666666666666666,-3.660470897603172e-15,-0.244784755002702,-0.013140699454032,-2.541261117507431,-1.362232573134678e-16,-2.401877785083488,-6.731504597376986e-16,-1.076015296298888,2.308478809401691,3.9569006695397553,522.556662790171,16.964101615137757,16.5,4.5,9.175426480542944,8.25,2.25,1.375,1.375,0.75,0.75,0.375,0.375,-0.78,14589.586075418689,1.048054604102645,2.67433726126968,1.5627607309331122,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.91587777290784,11.457409177060075,9.59530989319154,6.853792780851101,16.44910267404264,0.0,0.0,0.0,0.0,19.59774191995444,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.610296085694095,30.21209353831648,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,89.48066893424036,0.0,0.0,0.0,-1.047685185185184,-3.325925925925926,-4.53617252456538,0.0,-6.820885298563873,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.810000000000001,40.53100000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Deoxycorticosterone,-3.45,-72.52823917942479,2.919536732685055,-73.47260491403544,4.849567022551221,0.0,-10.486010314077635,-7.566474787810228,-9.02629197793962,24969.538279781947,565400.3548094047,234.97725300539616,0.264267317259398,14.03977924841245,14.03977924841245,2.2986865755446653,-5.628508243575212,0.83980323467894,330.46799999999945,300.228,330.2194948200008,132.0,0.0,0.210675371169051,-0.388579530014436,0.388579530014436,0.210675371169051,1.416666666666666,2.333333333333333,3.125,-6.467742468321786e-17,-0.245989727865035,-1.8639152066026882e-16,-2.9478485999484123,-1.0232832768713172e-16,-2.873161297677187,-8.763913768350751e-17,-1.143804300018592,3.054152456091492,2.67763813816824,1753.8186445813794,43.51650785794505,41.72474487139159,11.72474487139159,23.15275331898943,21.52062072615966,6.612372435695795,5.260310363079829,5.260310363079829,3.921821848206581,3.921821848206581,2.729639663385922,2.729639663385922,-0.96,20486845098.34661,3.563767819559904,5.520490240367336,2.126222751165966,186.6782288849056,5.108808191107212,6.558985242916289,11.566489892729878,1.431199657232634,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,79.17440005022401,47.906605047118205,4.11227566851066,54.449880688187285,11.566489892729878,1.431199657232634,0.0,34.40581168024588,64.68718344522638,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,24.665482983986013,9.589074368143644,34.40581168024588,104.43918157416265,11.625176276104837,0.0,0.0,0.0,54.370000000000005,128.8436465372233,20.5551428175054,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,30.21712933680725,263.1452897526035,0.0,27.30192291790741,3.579218653589907,-13.18376788319272,-27.650231265533066,-2.2986865755446653,-40.85674166758202,-14.62033726558168,0.0,0.8095238095238091,24.0,1.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,1.0,3.0,5.0,3.0,0.0,3.0,4.0,3.695900000000003,92.29280000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-chlorquinox,-5.43,-42.20401809,1.53835235,-42.59528216,3.298,0.0,-10.4038,-8.8654,-9.6346,8905.976456,290704.04632,148.58591,0.6441,7.353999748047367,7.353999748047367,0.062281431090955,-0.301985386747291,0.5270019003119091,267.92999999999995,265.914,265.89720878400004,72.0,0.0,0.110399364949136,-0.251313009124636,0.251313009124636,0.110399364949136,0.785714285714285,1.142857142857142,1.5,35.493737506467085,-0.088822179716781,1.510805283671072,-2.086446053443471,1.854124667536555,-1.9521756610853047,6.223100249562316,-0.37871416246946,2.262175628006091,3.024714750230219,550.0884961979378,12.033015715890103,8.406285083036824,9.430000867110644,7.43042811032654,4.40035613701837,4.91221402905528,2.4003561370183712,3.91221402905528,1.603639749999883,3.385742404106897,0.9743798570531452,1.891604892195212,-0.28,3775.571123142167,7.9406451317506495,3.703588209558114,1.427166883680555,102.57536952098748,0.0,11.033401435232523,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,0.0,46.40375956093006,0.0,12.345790421629522,22.832050367305744,2.74151711234044,57.43716099616258,0.0,9.967957041894415,0.0,0.0,0.0,32.436323676594824,0.0,0.0,0.0,0.0,0.0,46.40375956093006,9.967957041894415,0.0,0.0,2.74151711234044,12.345790421629522,20.090533254965305,11.033401435232523,0.0,25.78,0.0,0.0,0.0,43.469725111827344,0.0,0.0,0.0,0.0,0.0,9.967957041894415,49.14527667327051,14.707999496094732,23.470667674477195,7.589382716049382,0.276538170823887,0.337160493827161,0.0,0.0,-0.6039707734945821,0.0,0.0,0.0,14.0,0.0,2.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,2.0,4.2434,59.578,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-L-arabinose,0.39,-36.15711133,10.55000304,-36.40837767,4.654,0.0,-10.9095,-0.3595,-5.6345,3285.725752,69943.60417,81.964502,0.0,7.71375,7.71375,3.468125,-3.603125,0.304250320497837,150.13000000000008,140.04999999999998,150.05282342,60.0,0.0,0.213463221459338,-0.387899700404928,0.387899700404928,0.213463221459338,1.4,2.3,2.9,-5.390947565156515e-15,-0.165703284627282,-0.133426129130115,-2.685980582225083,-0.027392260390745,-2.8785587068722363,-1.3730119447439379e-17,-1.102061449515386,2.415045074773218,3.650138996661744,385.0498111861477,16.035533905932738,14.541241452319316,4.541241452319316,8.949747468305835,6.857738033247042,2.224744871391589,1.478954059492991,1.478954059492991,0.834279326771845,0.834279326771845,0.381207478565264,0.381207478565264,-0.2,12635.515831213475,1.935802469135802,2.811342155009452,1.277891156462585,71.88005460436477,25.172095718228896,18.24005408084997,6.266078368536897,5.724798628930537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.783536579937609,33.39664705525022,0.0,5.724798628930537,0.0,0.0,24.50613244938686,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.22514908566253,4.736862953800049,0.0,8.224551337021321,0.0,0.0,0.0,0.0,90.15,31.065117692303147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.172095718228896,13.949349965951855,76.40539115646258,0.0,0.0,14.962525510204085,0.0,0.0,0.0,-14.135208333333336,-3.482708333333333,0.0,1.0,10.0,4.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,5.0,4.0,5.0,4.0,0.0,1.0,1.0,1.0,-2.5823,29.979199999999988,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dichloromethane,-0.63,-12.25003077,6.2094381,-12.29195498,1.949,0.0,-11.5532,-5.3437,-8.4485,745.564559,27045.827883,41.477918,0.0046,6.135030864197531,6.135030864197531,2.055555555555555,-2.055555555555555,0.389962106704153,84.93299999999999,82.917,83.953355424,20.0,0.0,0.096706390376491,-0.109132329900505,0.109132329900505,0.096706390376491,2.0,2.0,2.0,12.09080919532304,-0.163027028447722,-0.054951180862662,-1.979361354092439,0.328528811704327,-1.968838320910333,2.80815211410278,-0.6448334952638091,0.7219280948873621,3.023715784073817,23.11941547876375,4.5,3.255928946018454,2.767786838055363,2.0,1.377964473009227,1.133893419027681,0.071428571428571,0.642857142857142,0.0,0.0,0.0,0.0,0.58,3.609640474436811,1.136034400564443,2.58,2.580000000000001,32.15572448192852,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,8.03280565775848,2.74151711234044,23.20187978046503,0.0,0.0,0.0,0.0,5.29128854541804,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,5.29128854541804,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,5.29128854541804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,2.74151711234044,12.270061728395062,9.257716049382717,0.0,-2.055555555555555,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.4215,16.573,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Ethylnaphthalene ,-4.17,-31.80918739523059,3.178007007029891,-32.41047737859754,0.7118249851863611,0.0,-10.098133108525689,-6.920134111462943,-8.509176475096991,6701.063545720501,163387.8434658306,130.88267325968752,0.130443032258886,7.945833333333333,7.945833333333333,0.467476851851851,-3.233957506613757,0.5932475127165551,156.2280000000001,144.13199999999998,156.093900384,60.0,0.0,0.06293409261343,-0.061629377666283,0.06293409261343,0.061629377666283,1.25,2.083333333333333,3.0,1.571911506560797e-15,-0.247503092452558,-4.9626702997983867e-17,-2.426619045145074,4.039096319686035e-17,-2.335419269533836,5.157290029842312e-16,-1.052201505121189,2.462304629083652,3.239957163081888,839.9480749618841,18.77350269189625,18.0,6.0,10.746793685588862,9.25,3.25,2.125,2.125,1.4375,1.4375,0.90625,0.90625,-1.299999999999999,92466.9257359784,1.7923819188520351,2.978591423587164,1.095421436004162,89.70259788203909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.14882307093875,22.708824821955968,6.853792780851101,9.59530989319154,16.44910267404264,10.772448428929591,0.0,0.0,0.0,13.22481701862506,0.0,47.86038244534006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,28.86444628303531,42.29693095364306,0.0,10.772448428929591,0.0,0.0,71.8576478928947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.55074936224489,0.0,0.0,-1.015509259259258,-0.8282407407407401,0.0,-5.171511243386242,-3.134863945578233,-3.233957506613757,0.0,0.166666666666666,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.402200000000002,53.32600000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl formate,0.58,-14.44754766,5.137173,-14.57477276,2.973,0.0,-11.9888,-6.8517,-9.4203,559.138625,11818.29712,34.890023,0.0121,9.543819444444445,9.543819444444445,1.537037037037036,-2.765046296296296,0.391225824733048,60.052000000000014,56.02,60.021129368,24.0,0.0,0.292299261188682,-0.471221446513242,0.471221446513242,0.292299261188682,2.75,3.5,3.5,3.200865929853602e-16,-0.243035697730328,-0.129904282846256,-2.176002099016124,-0.028006412646306,-2.247539682075181,2.4875688286056086e-20,-0.948773916274318,1.210810026106033,3.55125292436693,94.70165766734144,6.784457050376173,5.816496580927726,1.816496580927726,3.416502219436388,2.612372435695794,0.612372435695794,0.185395405949299,0.185395405949299,0.041666666666666,0.041666666666666,0.0,0.0,-0.53,23.005390496014627,0.5057254621854761,2.469999999999999,1.469999999999998,29.999142472448057,4.736862953800049,0.0,1.37075855617022,0.0,6.448272503918149,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,11.150228127393248,15.014434362552748,6.448272503918149,0.0,0.0,0.0,0.0,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.486224962800735,9.53140013787187,0.0,5.483034224680881,0.0,0.0,0.0,0.0,26.3,13.486224962800735,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,5.483034224680881,28.174930555555555,0.0,9.543819444444445,0.0,0.0,0.0,0.0,-1.537037037037036,0.0,-2.765046296296296,0.5,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,-0.2108,13.073,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Nitrophenol,-1.74,-30.43258185,2.18571606,-30.77741499,6.134,0.0,-11.205,-9.0193,-10.1122,3089.440282,74108.738093,86.203795,0.3133,10.511557067271353,10.511557067271353,0.6732870370370371,-1.012175925925926,0.470728211583425,139.11000000000004,134.07,139.02694302,52.0,0.0,0.31018878393388,-0.5020927053324941,0.5020927053324941,0.31018878393388,1.7000000000000002,2.4,3.0,12.82969603858541,-0.092696504751845,0.5452561095602061,-2.140403441616838,0.59785611567006,-2.010832295468496,3.173394358795435,-0.7501130299741251,2.189369290352048,3.697959254483361,435.51092236395874,11.748558665513928,9.671958466891546,4.671958466891547,6.9127900201215,4.701127605115884,2.292879314652021,1.434840728066959,1.434840728066959,0.8170832037847741,0.8170832037847741,0.422987628288001,0.422987628288001,-1.58,1681.4356149903729,2.574037504358776,2.344994095834573,1.047197434262983,63.99013535315909,5.108808191107212,0.0,5.749511833283905,0.0,1.431199657232634,5.687386274683562,10.114318268765572,0.0,0.0,0.0,12.08483741532659,6.042418707663295,6.042418707663295,10.406345273498552,15.515153464605762,5.687386274683562,1.431199657232634,0.0,0.0,0.0,0.0,34.28399309941875,0.0,5.749511833283905,0.0,5.687386274683562,5.749511833283905,0.0,11.463318897157516,0.0,10.114318268765572,5.483034224680881,24.16967483065318,0.0,0.0,0.0,63.37,40.52988398743832,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,6.914233881913516,35.32887660619803,0.0,9.499381141345426,14.363131141345429,-0.9342592592592592,-0.7861111111111111,-2.971018518518517,0.0,0.0,0.0,0.0,10.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.3004,34.7612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-thymine,-1.506,-27.80402825,3.6008283800000003,-28.14086958,6.258,0.0,-10.9264,-7.3256,-9.126,2672.492222,61810.460556,78.922396,0.0786,11.208078703703704,11.208078703703704,0.114976851851851,-2.9231481481481483,0.485781308992177,126.11499999999997,120.067,126.042927432,48.0,0.0,0.325184535942313,-0.31384990721755,0.325184535942313,0.31384990721755,1.888888888888888,2.666666666666666,3.333333333333333,11.707840629140502,-0.24346016114018,4.1166936675748504e-17,-2.225055842984839,0.109271103008833,-2.413078275843242,2.20733025226659,-0.945470677927516,2.094639700632517,3.851698638705624,511.9693683650495,11.964101615137755,10.210923771927645,4.210923771927642,6.675426480542942,4.947102672463695,2.052675481463779,1.2981369468685071,1.2981369468685071,0.6744029086172251,0.6744029086172251,0.319315032898826,0.319315032898826,-1.32,1235.837423373185,1.831226018262029,1.889429224705073,1.072463407768812,59.10462166135769,4.977003270229252,0.0,2.823684156656401,0.0,5.559266895052008,5.689743398203474,9.771540454301077,4.794537184071822,0.0,0.0,0.0,6.851892117295679,15.848622371022415,1.37075855617022,8.306718381337282,0.0,0.0,9.954006540458504,0.0,6.851892117295679,0.0,32.57443136391088,0.0,0.0,11.24901029325548,0.0,0.0,0.0,9.954006540458504,0.0,6.851892117295679,11.046485716377877,15.761969578958404,2.823684156656401,0.0,0.0,65.72,29.83724911306292,9.589074368143644,0.0,9.954006540458504,0.0,0.0,0.0,0.0,0.0,0.0,8.306718381337282,41.866277872260014,0.0,21.77251842403628,0.0,-3.779074074074073,0.0,0.0,-1.019907407407407,-2.9231481481481483,0.0,0.2,9.0,2.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,4.0,1.0,0.0,0.0,0.0,1.0,-0.62838,32.420399999999994,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylpropane,-2.55,-13.66763952,14.1381682,-13.87972381,0.05,0.0,-11.4267,2.7115,-4.3576,1201.524027,24436.194237,51.674252,0.0,7.1875,7.1875,3.385416666666666,-3.4375,0.397118003697156,58.12400000000002,48.044,58.07825032,26.0,0.0,0.029419145926661,-0.063037254181828,0.063037254181828,0.029419145926661,1.75,2.25,2.25,-0.080056846002092,-0.244836051344396,-0.688115628873016,-2.598993676505509,-0.6680618000805191,-2.491039636656743,-0.310284335994869,-1.161828853451241,1.773184719519514,5.542725537835227,165.5934629642598,12.0,12.0,2.0,5.75,5.75,0.75,0.375,0.375,0.0,0.0,0.0,0.0,0.0,312.0805106354346,0.213017751479289,1.333333333333333,0.0,41.88378237269752,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,5.893957685363079,13.7075855617022,0.0,13.7075855617022,0.0,0.0,0.0,5.893957685363079,20.55567635188704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,34.26326191358924,0.0,0.0,0.0,0.0,0.0,26.44963403725012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.59374999999999,0.0,0.0,0.0,0.0,-3.4375,0.0,0.0,-10.15625,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.662299999999999,20.512,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Inosine,-1.23,-59.63764591989012,3.08092115039114,-60.21704166163361,5.925391736119599,0.0,-10.511063962416626,-7.430126426210388,-8.970631958642599,11100.22019685145,254032.19583358464,157.29803137809532,0.159097971765904,8.63494708994709,8.63494708994709,0.22692365835223,-3.705693145313682,0.49812677934883,268.22899999999976,256.133,268.0807694840003,102.0,0.0,0.294914763262616,-0.491603849001116,0.491603849001116,0.294914763262616,1.473684210526315,2.421052631578947,3.210526315789474,11.875353853210354,-0.166377162684615,0.41958564818959,-2.522411027668716,0.39109171903175,-2.718875768510692,1.516096344279417,-1.031382521270861,3.122964157880838,2.432125098802092,1027.306643693461,23.62095586463014,20.83009583431915,8.830095834319149,14.230641117267,10.370199212996852,4.737206051141401,3.344835698494588,3.344835698494588,2.296658701749015,2.296658701749015,1.465979051624686,1.465979051624686,-1.81,4325870.615177536,4.6316829655676965,4.3842388535215004,1.74761285887602,123.50683019294874,25.172095718228896,27.28494290715664,17.367830748320543,10.173587308133271,1.431199657232634,0.0,4.567099647791356,9.967957041894415,4.983978520947208,0.0,0.0,0.0,0.0,21.086908293903832,36.138164167590666,11.16387793838399,5.724798628930537,19.51903521063298,0.0,24.44400689078652,6.558985242916289,12.606743427932454,0.0,5.879988336435371,0.0,0.0,5.879988336435371,0.0,70.47810592775865,4.736862953800049,0.0,17.170021259298313,12.606743427932454,0.0,11.16387793838399,0.0,133.75,60.65360183645463,0.0,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,35.38716832727047,21.427730032092345,98.09281294193654,0.0,10.66302196881201,16.169890988407403,-1.177760114848408,-0.650874288758713,0.0,-16.367947583354333,-3.645810578861176,0.0,0.5,19.0,4.0,9.0,0.0,1.0,1.0,0.0,2.0,2.0,9.0,4.0,9.0,6.0,0.0,1.0,1.0,3.0,-1.8566,59.99720000000002,0.0,3.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ioxynil,-3.61,-31.0987919,3.22077524,-31.51144371,3.061,0.0,-11.3211,-8.1003,-9.7107,7859.416699,392396.138723,146.355007,0.178,8.727386148904007,8.727386148904007,0.013518518518518,-0.054846296296296,0.7128779442974931,370.9149999999999,367.891,370.8304097160001,56.0,0.0,0.293208502813393,-0.505728532200967,0.505728532200967,0.293208502813393,1.545454545454545,2.090909090909091,2.454545454545454,14.22657793067226,-0.082905077227117,0.931339621598846,-2.134728420359097,1.220202882290431,-1.982367100579004,4.821206567632009,-0.7478793736400531,2.169626492783571,3.655664145096326,393.41868835867103,10.878315177510853,8.111390831982275,9.42638741433492,6.540111220059325,3.963943706455,4.71319370716746,1.693892017116148,3.85139030829247,0.979999382976614,2.499146023090495,0.51652655598108,2.111302700886487,-0.03,1182.4464385670462,5.587327548704685,3.579616025638451,1.961171831863469,95.80841666827624,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,5.261891554738487,0.0,0.0,57.2665786694627,0.0,21.5145544589605,7.850325303447653,45.181741254136114,6.693091211971121,0.0,0.0,0.0,0.0,24.788653449154378,0.0,11.81873314607618,0.0,0.0,5.749511833283905,45.181741254136114,6.540007848339846,0.0,18.47147740966156,8.304968604037436,12.08483741532659,0.0,0.0,0.0,44.02,0.0,0.0,0.0,23.39780074030749,7.140364542130793,0.0,0.0,6.069221312792274,45.181741254136114,5.108808191107212,9.43460832431156,22.6754250377929,3.648892592592593,0.0,13.04988425925926,0.013518518518518,0.166851851851852,1.685427739984883,0.0,0.0,0.0,0.0,11.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,2.473079999999999,58.255800000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Niclosamide,-4.7,-63.08623438492185,1.7630003922868842,-63.78853825115104,10.275772542205637,0.0,-10.77947917942292,-9.016469035754202,-9.89797410758856,15675.39893905657,428727.4421273437,195.83979272001469,0.5492003537616841,12.76083727009322,12.76083727009322,0.125244394053918,-1.490089758125471,0.6611804498474471,327.1229999999999,319.059,325.9861120960002,108.0,0.0,0.293130708022715,-0.507119704415209,0.507119704415209,0.293130708022715,1.380952380952381,2.1428571428571432,2.8095238095238093,13.69817760562317,-0.088908053070493,0.8155646010917921,-2.265632137058584,1.010370707019177,-2.299257256186651,4.214980813988098,-0.7491266214869321,2.662970807730961,2.774805498384212,1039.325393047883,22.36736081903094,17.783349298873823,11.295207190910732,13.376891635259256,8.927643414356961,5.828110474411594,3.4533679621096383,4.209296908128093,2.092728158012226,2.555208056494304,1.21592962573175,1.536672846835368,-2.309999999999999,1286055.1218855905,7.628147036509694,5.986588537145612,3.418854545159075,140.00305654377658,10.418621544395588,5.749511833283905,1.4118420783282,0.0,13.025765661267702,0.0,14.908855452837392,0.0,0.0,0.0,23.20187978046503,24.16967483065318,17.107470729067916,29.42133346596087,24.463049839346223,40.48383205918366,1.431199657232634,0.0,0.0,0.0,5.309813353288376,61.97754863392498,0.0,5.749511833283905,5.309813353288376,11.374772549367124,5.749511833283905,23.20187978046503,17.370498626509026,0.0,10.114318268765572,18.582540012790137,36.25451224597977,11.457108705810851,0.0,0.0,92.47,79.81800552597961,14.908855452837392,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,5.108808191107212,34.26947285304719,61.33029388373007,11.568512355266051,22.6505770876011,13.52791089733661,-2.8526953392059813,-2.357304001847652,-5.47840599399131,0.0,0.0,0.0,0.0,21.0,2.0,6.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,2.0,8.0,4.0,0.0,0.0,0.0,2.0,3.8595,79.17640000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-aminoanthracene,-5.17,-38.50969537,2.0118317,-39.24397386,3.909,0.0,-9.3364,-7.3246,-8.3305,9367.574469,235589.329867,156.71627,0.3976,8.342592592592592,8.342592592592592,0.01811030276308,-0.638346140925506,0.428358531560857,193.24900000000005,182.161,193.089149352,72.0,0.0,0.156216075859082,-0.398710877691565,0.398710877691565,0.156216075859082,0.8,1.466666666666666,2.2,10.920435809716226,-0.140350415952756,0.253214715820733,-2.276980069592737,0.352339773254584,-2.363628814583805,2.724529239723493,-0.6220270930314841,2.565793234308817,2.779006992400533,1106.6509607251862,19.66025403784439,18.44721359549996,7.447213595499958,12.017519627752552,9.618033988749897,4.223606797749979,2.973606797749979,2.973606797749979,1.9868033988749887,1.9868033988749887,1.333852549156242,1.333852549156242,-2.019999999999999,420482.195238529,2.76000605665162,2.989552070249983,1.3275614830612,103.70541164630268,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.21209353831648,45.714571688512365,5.687386274683562,12.33682700553198,15.16051116218838,27.232283132542747,0.0,0.0,0.0,0.0,5.719716975726273,54.38176836896965,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,0.0,12.33682700553198,54.38176836896965,2.823684156656401,21.544896857859182,0.0,26.02,60.069154643653214,0.0,0.0,27.264613833585457,0.0,0.0,0.0,0.0,0.0,0.0,15.16051116218838,87.06000698118754,0.0,0.0,-1.115827664399091,-0.563863851095993,0.0,-5.046982132359115,0.0,0.0,0.0,0.0,15.0,2.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,3.0,3.575200000000001,65.86640000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-theobromine,-2.523,-39.00509123,3.38227023,-39.47222505,6.316,0.0,-10.7531,-7.3708,-9.062,5451.689752,126342.742157,112.45838,0.1053,11.89337490551776,11.89337490551776,0.038703703703703,-3.091073318216176,0.562472235782798,180.1670000000001,172.10299999999998,180.064725496,68.0,0.0,0.329317287720985,-0.327869774117767,0.329317287720985,0.327869774117767,1.692307692307692,2.538461538461538,3.230769230769231,12.030879674369196,-0.245711007033322,3.6578193344099965e-17,-2.256463119010804,1.148253336742119e-16,-2.459872054018094,2.470344031318427,-0.983814348427353,2.607647348208642,3.184707757059828,837.878706697762,16.325908934703556,14.105350962927558,6.105350962927558,9.36991459354252,7.091529863463611,3.144316267963653,2.254367536743413,2.254367536743413,1.4941674624142451,1.4941674624142451,0.927914126660162,0.927914126660162,-1.85,24879.563349258653,2.829155711814001,2.317238170551303,0.9146218912053292,83.75186405073822,4.567099647791356,1.37075855617022,12.575720016712191,0.0,5.559266895052008,5.689743398203474,14.338640102092429,9.77851570501903,0.0,0.0,0.0,0.0,22.17620513758581,6.303371713966227,11.00715197151974,11.16387793838399,0.0,19.09518108675917,13.951653800564491,0.0,0.0,27.14145637536535,0.0,0.0,11.24901029325548,0.0,0.0,0.0,19.09518108675917,13.951653800564491,0.0,9.59530989319154,15.89244608210987,1.4118420783282,11.16387793838399,0.0,72.68,42.667913746170186,9.589074368143644,0.0,14.11120256581196,0.0,0.0,0.0,0.0,0.0,4.983978520947208,11.00715197151974,58.52460648148149,0.0,26.746121504157216,0.0,-4.443827003023431,0.0,0.0,-0.911388888888888,-6.082178760393047,0.0,0.285714285714285,13.0,1.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,1.0,6.0,2.0,0.0,0.0,0.0,2.0,-1.0397,46.5757,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isoquinoline,-1.45,-25.75006162,2.57645014,-26.22598747,3.118,0.0,-10.055,-7.4786,-8.7668,4070.98136,101801.041568,103.032587,0.2202,7.654629629629629,7.654629629629629,0.113888888888888,-0.471296296296295,0.53119155840413,129.16199999999998,122.10599999999998,129.057849224,48.0,0.0,0.084651821165558,-0.264065477358936,0.264065477358936,0.084651821165558,1.1,1.9,2.8,11.04556864052809,-0.092704200928636,0.317676083376615,-2.186487107329671,0.422695171056756,-2.009012222094361,2.7204899669408062,-0.41889177691794,2.277792615085719,3.16510241661846,637.5025783930558,12.90325920389318,11.947213595499958,4.947213595499958,7.857948465255109,6.197213595499958,2.6972135954999583,1.710410196624968,1.710410196624968,1.092008497187474,1.092008497187474,0.657807647468726,0.657807647468726,-1.37,5587.42528480527,1.816667192176365,2.102543034625171,0.759881409576112,69.16750913335336,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,24.16967483065318,16.814867136592888,12.345790421629522,9.59530989319154,9.59530989319154,10.772448428929591,0.0,4.983978520947208,0.0,0.0,0.0,42.557883959946,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,9.59530989319154,42.557883959946,0.0,10.772448428929591,0.0,12.89,36.5154652522827,0.0,0.0,16.814867136592888,0.0,0.0,0.0,0.0,0.0,4.983978520947208,9.59530989319154,52.76427815570673,0.0,3.4719614512471653,-0.237962962962962,0.0,0.0,-2.123767951625093,-0.8745086923658351,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,2.2348,41.743000000000016,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Anilofos,-4.432,-66.37094990611887,3.039582777671908,-67.0974301803929,8.72899681756804,0.0,-10.213001507956085,-7.173499740206163,-8.693200624264236,24265.45232782248,718940.7493695392,245.6502220970428,0.228999767447626,13.693433956916095,13.693433956916095,0.6513630637440161,-4.982256944444448,0.6704591166393921,367.8599999999997,348.7080000000001,367.02324977800055,118.0,0.0,0.246795900954091,-0.325030759949468,0.325030759949468,0.246795900954091,1.5714285714285712,2.19047619047619,2.714285714285714,10.566716144542696,-0.24778813928523,-4.097538653635841e-17,-2.596177217979921,4.270641149674909e-17,-2.660108862885534,0.6137128393222251,-1.068496573823509,2.6713926203186142,4.155661701619035,1133.230571422416,32.240122497076655,28.81363311632846,13.096982415202282,17.32943889455369,14.1565959540225,9.094292434196696,2.97489553990653,9.124565228157596,1.699962560628934,5.335601965804247,0.9138378077755892,2.530020522380849,-0.1,32566413.155780166,5.198842343955125,8.511008009961566,5.5482975261266425,166.29710237317363,13.947404054274111,0.0,0.0,11.60071733012956,0.0,0.0,4.794537184071822,0.0,0.0,0.0,22.982664686345675,49.68031515388319,41.76988542390149,20.783301003022576,39.886444074729646,52.07762437979745,0.0,0.0,0.0,19.721676702941004,24.68077153376581,29.192308144394502,0.0,0.0,4.899909730850478,5.687386274683562,0.0,28.67620228712373,31.705934000616487,25.648887596134102,0.0,39.74819680182555,24.16967483065318,5.022633313741326,0.0,0.0,38.77,102.2645847820276,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,49.45220854610538,155.62873474121182,9.826873397923904,13.04207089317208,-0.8522799905043461,-10.347563893613009,-2.374647108843537,-9.15413673969996,0.0,-8.134664588057447,-7.051053378256208,0.461538461538461,21.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,8.0,11.0,0.0,0.0,0.0,1.0,4.331900000000004,94.83500000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hexylbenzene ,-5.21,-34.87415402544577,4.688075810192508,-35.47271752288957,0.6304757095902781,0.0,-10.604632338443242,-5.916574138916134,-8.260603618745563,7880.683105155704,178906.16916954107,137.554054960837,0.038860006930352,8.065535241874528,8.065535241874528,0.9285309108530152,-4.19018152399849,0.577450410766927,162.27600000000015,144.13199999999998,162.140850576,66.0,0.0,0.062560339440539,-0.065382381743594,0.065382381743594,0.062560339440539,1.25,2.083333333333333,2.833333333333333,-1.879342745606901e-15,-0.247680966694898,-0.016380194745692,-2.665251459538412,-1.788782862403422e-16,-2.5326535765479328,-3.7894596515799293e-16,-1.14816815062526,2.559621506674956,3.874331619038113,801.5441876704101,24.46410161513776,24.0,6.0,12.925426480542944,12.0,3.0,1.625,1.625,0.875,0.875,0.46875,0.46875,-0.78,599463.3568632747,1.3725691244077711,5.817954575285077,3.564606919786414,100.91052480889718,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.18276035960029,18.309301294355755,17.819861230212858,6.853792780851101,24.67365401106396,0.0,0.0,0.0,0.0,38.716516623942574,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,62.58069722537421,30.21209353831648,0.0,0.0,0.0,0.0,74.49206165395606,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,138.2243102975618,0.0,0.0,0.0,-1.312388983371126,0.0,-5.433835301127642,-20.217544826572613,-3.760541186490413,0.0,0.5,12.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.0,3.8094000000000032,54.288000000000046,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chlorobiphenyl,-4.54,-34.8223119,3.92489328,-35.42272845,2.322,0.0,-10.6312,-6.7063,-8.6687,7756.467703,210340.65146,142.284929,0.0896,7.887842025699168,7.887842025699168,0.301234567901234,-0.597705656336608,0.634617243060423,188.65700000000004,179.58499999999995,188.039277968,64.0,0.0,0.063862940874737,-0.083664221446199,0.083664221446199,0.063862940874737,0.846153846153846,1.461538461538461,2.230769230769231,11.248821823148836,-0.093500666652926,0.524465442804929,-2.24230317428008,0.584902132366738,-2.03336033334213,2.7619636736431783,-0.433344282019123,2.499719362818697,3.026914071477951,674.6497698720989,16.92820323027551,15.377964473009229,7.133893419027681,10.106836025229594,7.938982236504613,3.81694670951384,2.188982236504613,2.5669467095138403,1.39173667737846,1.67521003213538,0.844491118252306,1.03347335475692,-1.27,54493.88210944759,2.860078830071354,3.629389016298734,1.731843949792553,95.43649805395296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.94028955153888,11.60587019936029,10.586084805438322,12.33682700553198,12.33682700553198,11.600939890232516,0.0,0.0,0.0,0.0,0.0,59.40440168271098,0.0,11.126902983393991,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,12.33682700553198,54.38176836896965,5.022633313741326,11.126902983393991,0.0,0.0,54.38176836896965,0.0,0.0,16.149536297135317,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,69.32677164693038,5.951877047115141,0.0,-0.38469387755102,-0.645679012345678,0.0,-5.137164693037707,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,4.007000000000002,56.88800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyl-1-Pentene,-3.03,-18.94202270378871,5.265861445920473,-19.259528218176783,0.820649491222311,0.0,-10.451241045819174,-5.185385437321558,-7.818292670097474,2351.9395825797224,50598.395378517904,74.15318084731678,0.010179733503121,7.40162037037037,7.40162037037037,1.4508101851851851,-3.530671296296297,0.450422812564192,84.16199999999994,72.06599999999999,84.093900384,36.0,0.0,0.053717448283587,-0.100141105209116,0.100141105209116,0.053717448283587,2.333333333333333,3.333333333333333,3.833333333333333,-1.7142755996157602e-15,-0.248350688784742,-0.037791608064955,-2.553747848096454,-8.940049035401985e-17,-2.403320768360985,-2.919672861076937e-16,-1.101554341010635,1.951207660664455,6.010320112964545,336.55958619047453,15.154700538379252,15.0,3.0,7.565384140902211,7.25,1.25,0.625,0.625,0.1875,0.1875,0.0625,0.0625,-0.26,1898.525053826515,0.460211713621356,2.950970464135022,3.74,56.73400456964212,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,18.79792154869433,13.22481701862506,13.7075855617022,2.74151711234044,16.44910267404264,0.0,0.0,0.0,0.0,26.44963403725012,0.0,12.104143492071136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.89873671129278,12.104143492071136,0.0,0.0,0.0,0.0,38.553777529321245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.95162037037038,0.0,0.0,0.0,-1.461921296296295,0.0,0.0,-7.014467592592594,-8.14189814814815,0.0,0.6666666666666661,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.3626,29.721999999999984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,4-Trimethylpentane",-4.8,-26.321360755039848,12.482815103583636,-26.720706709021243,0.048414651380174,0.0,-11.032333182489152,1.450462141818649,-4.790917607292759,4362.149764048446,90540.39151642934,98.22133368255044,0.0,8.125,8.125,4.141666666666667,-4.583333333333334,0.517490768976635,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.030512725471428,-0.062509113992869,0.062509113992869,0.030512725471428,1.0,1.5,1.75,-0.069967421230402,-0.249141064531123,-0.471833583668065,-2.770092286438804,-0.46336705654178,-2.687073607471988,-0.231947483995142,-1.182633027590985,2.278812897533774,7.684494187794893,439.7603076933031,22.0,22.0,4.0,10.75,10.75,1.75,1.125,1.125,0.5,0.5,0.125,0.125,0.0,44482.42775985928,0.6272,3.111111111111111,2.34375,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2594605864784,17.681873056089238,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,17.681873056089238,34.2594605864784,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.681873056089238,58.93311459754241,0.0,0.0,0.0,0.0,0.0,51.94133364256762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,134.28124999999997,0.0,0.0,0.0,0.0,-13.466666666666669,0.0,0.0,-20.81458333333334,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,2.934500000000001,38.84,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pentachlorobenzene,-5.65,-36.11926218,3.59423315,-36.36869037,1.321,0.0,-11.2095,-7.6152,-9.4123,6842.573199,247343.116218,130.035365,0.132,7.330987654320988,7.330987654320988,0.010246913580247,-0.113209876543209,0.451027279599552,250.339,249.331,247.852088432,60.0,0.0,0.080845102276746,-0.082597797414392,0.082597797414392,0.080845102276746,0.818181818181818,1.181818181818181,1.545454545454545,35.49602196169866,-0.082435219231858,1.5114186988757612,-2.073625719252116,1.890074378050327,-1.828922369975582,6.356539586455435,-0.304212393308905,2.081571823985754,3.603567451474547,230.2032247724076,9.464101615137755,5.889822365046136,8.669467095138408,5.4641016151377535,2.944911182523068,4.334733547569204,1.6949111825230672,3.584733547569205,0.990312734118676,3.078081059498889,0.495156367059338,1.539040529749444,0.669999999999999,416.3143647971509,8.276495154455056,3.590427552162032,1.877248046747457,90.35270475407312,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.00469945116258,6.042418707663295,0.0,26.48392512487685,1.37075855617022,58.00469945116258,0.0,0.0,0.0,0.0,0.0,31.15558527636993,0.0,0.0,0.0,0.0,0.0,58.00469945116258,0.0,0.0,0.0,1.37075855617022,6.042418707663295,25.11316656870663,0.0,0.0,0.0,0.0,0.0,0.0,31.15558527636993,0.0,0.0,0.0,0.0,0.0,0.0,59.3754580073328,7.330987654320988,28.136913580246908,0.0,0.200864197530867,0.0,0.0,-0.113209876543209,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,4.9536,51.492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Nitrophenol,-1.01,-30.42907788,2.10523271,-30.77843884,9.335,0.0,-11.0771,-8.9719,-10.0245,3091.149673,74150.583458,86.234295,0.3111,10.478484504913077,10.478484504913077,0.6753703703703701,-1.009259259259259,0.470728211583425,139.11000000000004,134.07,139.02694302,52.0,0.0,0.293098484924331,-0.507700230218471,0.507700230218471,0.293098484924331,1.8,2.6,3.2,12.810781365233142,-0.091324724302606,0.5982507444228481,-2.144741524474174,0.6538860467092951,-2.011968231121411,3.105228304163233,-0.7509183298135,2.148265103941647,3.678891125029374,435.51092236395874,11.748558665513928,9.671958466891546,4.671958466891547,6.9127900201215,4.701127605115884,2.292879314652021,1.434840728066959,1.434840728066959,0.77143965732601,0.77143965732601,0.408541601892387,0.408541601892387,-1.58,1628.384948787769,2.574037504358776,2.344994095834573,1.22261694166336,63.99013535315909,5.108808191107212,5.749511833283905,0.0,0.0,7.118585931916196,0.0,10.114318268765572,0.0,0.0,0.0,6.042418707663295,6.042418707663295,6.042418707663295,16.448763981161843,15.515153464605762,5.687386274683562,1.431199657232634,0.0,0.0,0.0,0.0,34.28399309941875,0.0,5.749511833283905,0.0,5.687386274683562,5.749511833283905,0.0,11.463318897157516,0.0,10.114318268765572,5.483034224680881,24.16967483065318,0.0,0.0,0.0,63.37,40.52988398743832,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,6.914233881913516,35.374049508692366,0.0,9.469225245653815,14.348114134542708,-0.932175925925925,-0.691944444444444,-3.0672685185185182,0.0,0.0,0.0,0.0,10.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.300399999999999,34.7612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Decene,-5.51,-31.591531425819863,5.371706461116902,-32.093751152864385,0.503127400796353,0.0,-10.763330825614162,-5.39160169088955,-8.07745291450545,6395.0037537673,136621.2777533579,120.85526476809656,0.012565555420215,7.804369803476947,7.804369803476947,1.585822577519681,-4.427135298563872,0.371151100688048,140.27000000000007,120.10999999999996,140.15650064,60.0,0.0,0.056959607053506,-0.103082978936271,0.103082978936271,0.056959607053506,1.5,2.3,3.1,-0.079922341255976,-0.247723299953749,-0.6910205976777121,-2.701680221105685,-0.635898765437073,-2.548968597986218,-0.243711676508811,-1.159777557678979,2.509308327366756,6.890754252199405,672.1909798420049,25.15470053837925,25.0,5.0,12.604059275497026,12.25,2.25,1.0,1.0,0.4375,0.4375,0.1875,0.1875,-0.26,335311.34386103746,0.900758345524799,8.739999999999998,7.739999999999999,93.43353702857094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,44.76858836997814,12.74584980265876,23.302895454893736,4.11227566851066,27.415171123404395,0.0,0.0,0.0,0.0,51.46236642660133,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.87753755000571,12.583110708037434,0.0,0.0,0.0,0.0,64.04547713463876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.415171123404395,150.13905338471986,0.0,0.0,0.0,0.0,0.0,-1.714289060531619,-29.66105625892333,-5.430374731931599,0.0,0.8,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,3.923000000000003,48.190000000000026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Glyceryl triacetate,-0.6,-50.87634949347161,4.989348847574564,-51.35828961492681,4.353810291041626,0.0,-11.778272011237055,-6.788870029919208,-9.283616279538084,7621.942479748874,168238.06565423464,128.1342450098166,0.034704776987749,11.597675500755855,11.597675500755855,2.359254102103803,-4.409421296296299,0.478698160553797,218.2050000000001,204.093,218.079038168,86.0,0.0,0.30265255720774,-0.46178258082648,0.46178258082648,0.30265255720774,1.133333333333333,1.6,2.0,10.507943754219747,-0.245936556883717,-3.3718814731507826e-17,-2.523969472070388,-4.4046703186427617e-17,-2.685733262917765,2.3169724461737308e-17,-0.953883550682261,2.419951576675206,6.363403135891395,617.9595165343852,23.85337115112852,20.94948974278318,6.949489742783179,12.383481254524726,10.087117307087384,3.087117307087384,1.7018069440075552,1.7018069440075552,0.6676126601051791,0.6676126601051791,0.340593108923948,0.340593108923948,-1.59,234406.18952306715,2.960980439666282,6.803584654107227,8.73232070910556,107.15357693400368,14.210588861400147,13.117970485832576,6.080018026949988,0.0,0.0,17.90791586385555,14.383611552215466,0.0,0.0,0.0,0.0,0.0,32.89250335741902,6.853792780851101,47.78482019999873,17.90791586385555,0.0,0.0,0.0,26.635694378837027,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.10590437663812,28.59420041361561,0.0,39.74629613827013,0.0,0.0,0.0,0.0,78.9,57.66158072852514,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.210588861400147,19.19061978638308,110.6951099143361,0.0,34.47393487024439,0.0,0.0,-7.153586624464599,0.0,-4.409421296296299,-19.60603686381961,0.0,0.6666666666666661,15.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,6.0,8.0,0.0,0.0,0.0,0.0,0.044299999999999,48.82000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-dimethirimol,-2.24,-46.15403201185259,3.301949579901936,-46.78136898240734,2.152166881879941,0.0,-9.678240398297982,-6.376262385932606,-8.02721527460201,10274.666988779649,227676.2253329851,153.53635052383785,0.124090922220133,8.166583286092216,8.166583286092216,0.39537781084656,-4.044495937263798,0.822452910441492,209.2930000000001,190.141,209.152812228,84.0,0.0,0.294845002586091,-0.492945822352183,0.492945822352183,0.294845002586091,1.533333333333333,2.4666666666666672,3.133333333333333,4.920552047876362e-17,-0.248908344552279,-1.310960661660828e-16,-2.589271455211996,-9.438486437953107e-17,-2.5627749755055502,4.4348503107369175e-17,-1.123898817366323,2.555187845456297,4.158266399173715,880.959919144612,27.508071689507773,26.24988907696374,7.249889076963738,14.653048771885116,12.927620019945648,3.519371729481785,2.26277635653341,2.26277635653341,1.3140175151371931,1.3140175151371931,0.735333586614983,0.735333586614983,-1.32,2654145.160335129,2.059493894281404,4.95736841381271,2.811743232272333,117.76047106588123,10.00871792195769,0.0,0.0,11.828327617421866,1.431199657232634,0.0,0.0,4.983978520947208,4.983978520947208,0.0,13.22481701862506,19.59774191995444,49.88268729817395,0.0,29.782462202171168,5.948339280986494,1.431199657232634,9.967957041894415,0.0,32.8225589385795,18.85156353141497,11.257379486545457,0.0,5.879988336435371,4.899909730850478,5.948339280986494,5.879988336435371,0.0,30.45961869079876,6.372924901329379,6.851892117295679,55.52877541756391,0.0,0.0,0.0,0.0,49.25000000000001,74.75982957396178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.07676523300163,26.10485366829659,143.77705912356146,0.0,6.201720639644746,4.06225883408919,-3.047337490551776,-2.8359632857772743,0.0,-11.914301185752084,-14.32676996854757,0.0,0.636363636363636,15.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,4.0,1.0,4.0,9.0,0.0,0.0,0.0,1.0,1.89922,61.37280000000004,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyfluthrin,-7.337,-85.20564816505714,3.45706636715939,-86.34000161170097,6.32250819693455,0.0,-10.761079294699377,-7.30404353349089,-9.032560719682802,32069.325908768933,839837.9110002584,277.50944000079954,0.194084181855645,15.228609548065922,15.228609548065922,0.8980957559299351,-3.9682899184055502,0.499726358097388,434.2939999999999,416.1500000000002,433.0647770160005,150.0,0.0,0.311285242353337,-0.454280414751331,0.454280414751331,0.311285242353337,1.448275862068965,2.172413793103448,2.793103448275862,11.921942186644335,-0.244322203247326,0.390719794317886,-2.470460363487442,0.507621407897987,-2.4095454727831083,2.60029335532346,-1.046147126899035,3.463125823652308,2.320372094238232,1745.5318707024007,36.78157438140404,31.805851885919232,15.317709777956138,21.0938706703476,16.31117423342348,8.067103179441933,5.165150502805779,6.114543547243579,3.300797603793771,3.489779840298385,2.009895798230999,2.198878034735612,-2.549999999999999,3321889024.661263,7.940170223662605,8.442870431644792,4.720388162449269,203.28521338405,9.473725907600098,16.310201320234107,11.5667326743298,6.080018026949988,0.0,5.969305287951849,4.794537184071822,4.39041504767482,5.261891554738487,0.0,61.07533884570957,41.5306947314486,16.529519941058755,19.60154324706528,43.33233215041072,29.17118506841688,5.261891554738487,0.0,17.202905840122938,19.783802261541343,0.0,70.26356191424276,0.0,17.568244979360085,4.736862953800049,4.39041504767482,11.49902366656781,23.20187978046503,5.969305287951849,9.53140013787187,34.3512395486996,50.02090776430234,58.88288958149985,0.0,0.0,0.0,59.32000000000001,124.71859897042673,10.056428738810308,4.39041504767482,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,57.34925969912915,168.41565603851885,11.08313087443371,13.596544146919983,9.905846967536633,-5.348569651678604,-14.517537669927265,-10.125166327756007,-3.851102319014024,-7.9365798368111005,0.0,0.272727272727272,29.0,0.0,4.0,1.0,0.0,1.0,2.0,0.0,2.0,4.0,0.0,7.0,8.0,1.0,0.0,1.0,3.0,6.317080000000003,107.912,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pyridine,0.76,-16.154149490000002,3.25566232,-16.43952103,2.46,0.0,-10.0813,-6.8256,-8.4535,1545.920013,37385.337681,63.109747,0.1039,7.07074074074074,7.07074074074074,0.397222222222221,-0.42037037037037,0.45314796548429,79.10199999999998,74.062,79.04219916,30.0,0.0,0.083977767100178,-0.264736970888988,0.264736970888988,0.083977767100178,1.166666666666666,1.833333333333333,2.5,10.6102712395995,-0.093471782396132,-0.112159922600212,-2.096457419257003,-0.134817140537247,-1.975277246556698,1.560048516585304,-0.440485404369272,1.97189834438259,3.455546483817783,271.16451827758874,8.593858127134677,7.947213595499958,2.9472135954999583,5.036581260209187,3.9472135954999583,1.447213595499957,0.7104101966249681,0.7104101966249681,0.348606797749978,0.348606797749978,0.171004248593736,0.171004248593736,-0.8500000000000001,256.3467847697368,0.8609369312528811,1.552582712791026,0.549000848336318,43.67590360128255,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,12.08483741532659,12.345790421629522,6.853792780851101,6.853792780851101,0.0,0.0,4.983978520947208,0.0,0.0,0.0,30.473046544619407,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,6.853792780851101,30.473046544619407,0.0,0.0,0.0,12.89,30.473046544619407,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,6.853792780851101,35.10407407407407,0.0,3.271851851851852,0.0,0.0,0.0,-1.201851851851851,-0.84074074074074,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0816,24.236999999999995,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Bromoheptane,-4.43,-26.73707761825233,5.143344999167224,-27.07529748509609,4.246588313552943,0.0,-11.11081990170188,-5.9674430372234415,-8.53913146946266,4842.5352547150205,133642.09627118034,105.14099370527153,0.018730920585305,7.602083333333333,7.602083333333333,2.209400510204081,-4.039166666666668,0.448045339659532,179.10100000000014,163.981,178.03571258,50.0,0.0,0.038654743510255,-0.092807803987593,0.092807803987593,0.038654743510255,1.375,2.125,2.75,-2.045185294628566e-15,-0.247666521798469,-0.062475838304733,-2.677580168759552,-2.579881708946208e-16,-2.543963821085868,-3.664582951226364e-16,-1.152028820539793,2.24074038932368,6.370990656665335,399.7221951055423,19.5,18.87796447300923,5.463961012123932,9.5,9.188982236504614,2.481980506061965,0.719491118252306,1.115990253030982,0.297245559126153,0.495495126515491,0.117372779563076,0.216497563257745,0.48,14934.53469484233,0.938872101417155,7.479999999999999,6.48,81.8710088223677,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.27353562056255,6.372924901329379,25.84357126801809,0.0,20.561378342553297,15.929943897949348,0.0,0.0,0.0,38.716516623942574,5.282192925464797,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.282192925464797,0.0,0.0,59.27789496649592,0.0,0.0,0.0,0.0,0.0,43.99870954940737,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,20.561378342553297,110.61868516156464,2.209400510204081,0.0,-3.139259141156461,0.0,0.0,0.0,-19.522223639455788,-3.666602891156464,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,3.351700000000002,42.55300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,4-Dimethylpyridine",0.36,-22.49921022,3.39968231,-22.88105165,3.864,0.0,-9.9337,-6.5341000000000005,-8.2339,3004.325076,70342.903515,86.071383,0.0939,7.425115740740741,7.425115740740741,0.7137731481481481,-2.865717592592593,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.084277116791492,-0.264439005090988,0.264439005090988,0.084277116791492,1.625,2.5,3.25,2.317796014836438e-16,-0.246051633688023,-1.987625175632318e-16,-2.335414843861232,-8.57473233344805e-17,-2.222683253927423,6.293606048255515e-17,-0.9569470004566152,2.059054609881917,3.756418472310187,444.128308191051,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.210410196624968,1.210410196624968,0.6545084971874731,0.6545084971874731,0.286106797749979,0.286106797749979,-0.8500000000000001,2386.4442928531425,1.036838750491234,1.94826211591866,0.8609369312528811,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,0.0,30.873105925648645,20.57034175865084,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.46372998892597,18.38820912929281,0.0,0.0,0.0,12.89,43.21889634727817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,65.14717592592592,0.0,3.249560185185184,0.0,-1.568518518518518,0.0,-0.7711805555555551,-1.5081018518518512,-5.7156018518518525,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fludrocortisone,-3.43,-84.88324516603817,2.830492570026352,-85.82487015437452,8.005642452271173,0.0,-10.518514827826206,-7.688056615801261,-9.103323429038578,27554.81783936812,624338.0107747798,244.4577677671456,0.294347513301864,19.949268353174595,19.949268353174595,2.459861934577167,-6.3851101899093,0.6798949641188831,380.4559999999996,351.2240000000001,380.1999022480008,150.0,0.0,0.211531657472641,-0.389725479083717,0.389725479083717,0.211531657472641,1.481481481481481,2.3703703703703702,3.074074074074074,4.820093713177987e-16,-0.245983886731964,-6.561465903956135e-17,-2.917258199202724,-4.047210741555786e-17,-2.9403572700486342,1.4615652343373742e-17,-1.107366268579252,3.125411486129111,2.733199931824074,1805.4625704150824,44.93072142031815,41.91920592532854,12.919205925328544,24.27407366254907,21.43434783405586,7.209602962664271,6.054094080916578,6.054094080916578,4.693785997584554,4.693785997584554,3.222018671508689,3.222018671508689,-1.11,61401865798.17158,4.786022594062679,5.70729325462098,2.095427165272189,199.20060180831047,15.326424573321638,17.828795872645657,11.566489892729878,4.293598971697903,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,19.276888764660622,50.18357883937492,53.2535517612309,11.563052251630868,64.9456364495659,11.566489892729878,4.293598971697903,0.0,22.617896309519715,75.66408720057636,6.558985242916289,11.625176276104837,0.0,0.0,0.0,4.39041504767482,0.0,0.0,55.095327337345054,9.589074368143644,22.617896309519715,93.95398100432266,11.625176276104837,0.0,0.0,0.0,94.83,128.0326349218471,16.442867148994743,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,15.326424573321638,33.07952865127252,270.4453731627849,0.0,27.50385011413791,11.702497356842455,-25.960715870721064,-17.76262374980078,-2.459861934577167,-42.86213317835299,-15.189719233646684,0.0,0.8095238095238091,27.0,3.0,5.0,4.0,0.0,4.0,0.0,0.0,0.0,5.0,3.0,6.0,7.0,3.0,0.0,3.0,4.0,1.8737,95.49140000000004,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-ethiofencarb,-2.09,-45.54250937883108,3.201739227328991,-46.14776468562117,3.745466236366913,0.0,-9.804745678356127,-6.602984415275536,-8.203816861273227,10604.563942542358,271335.7113955415,160.66291110807168,0.120964801911769,11.952741992630385,11.952741992630385,0.449775329113126,-3.327145495097337,0.855762847582013,225.3130000000001,210.193,225.08234972,82.0,0.0,0.411848658861072,-0.410036156500939,0.411848658861072,0.410036156500939,1.8,2.666666666666666,3.4666666666666672,7.840126933905534e-16,-0.248276406903204,-2.04012190293638e-17,-2.449610456188971,1.4459267641507673e-17,-2.571594316544711,2.7611170888020283e-16,-1.020626214760949,2.533514798446472,3.674312986724159,833.592656618042,24.0330157158901,22.171958466891542,7.988455047819274,13.14838857977499,10.915047917159574,4.284330902587341,1.990083353739173,2.602455789434967,1.137876632814804,1.5461249232786671,0.6361205012280601,0.932942349434641,-1.16,675832.8070891855,2.743314667369445,6.347230268391625,3.833012649583766,115.3367673647594,10.046676307088426,5.749511833283905,1.4118420783282,0.0,0.0,6.093240070938415,0.0,4.794537184071822,11.761884949391115,0.0,24.979148240285564,11.747375592813452,31.9518208388316,5.483034224680881,30.133862002583143,17.85512502032953,0.0,5.309813353288376,0.0,12.556849002445835,12.680783785432403,29.733126322350174,0.0,5.749511833283905,10.046676307088426,4.794537184071822,5.749511833283905,11.761884949391115,18.77402385637082,5.704956885150159,0.0,31.60596339537575,24.16967483065318,1.4118420783282,0.0,0.0,38.33,83.88520931713023,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,20.60246186471128,116.6315689569369,-0.449775329113126,11.952741992630385,-0.622535312736205,-7.537589994331067,-1.20246126228269,-4.204505936633913,-1.92971092372134,-6.637732190748967,0.0,0.363636363636363,15.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,6.0,0.0,0.0,0.0,1.0,2.6579,63.36170000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Malonic acid diethylester,-0.82,-37.41123357871288,4.953780432942608,-37.78796560247415,3.435996148611093,0.0,-11.84562847494427,-6.891875261178166,-9.368738405375012,4519.6197112581,98322.69737419228,98.95357060694916,0.029382570335652,11.452937925170067,11.452937925170067,2.31484552154195,-3.836111111111112,0.443659759874399,160.1690000000001,148.07299999999998,160.073558864,64.0,0.0,0.316634831649271,-0.465545209485922,0.465545209485922,0.316634831649271,1.272727272727272,1.727272727272727,2.090909090909091,9.969907000349271e-16,-0.249074198905517,-2.9469873965423775e-17,-2.420935241556136,-5.934659040229536e-17,-2.482287976624325,-9.399807746324465e-18,-1.054203260743589,2.235490705211079,5.272196795170048,432.78132295768256,19.068914100752345,17.132993161855453,5.132993161855452,9.755654169683153,8.22474487139159,2.224744871391589,1.108163247594392,1.108163247594392,0.491581623797196,0.491581623797196,0.227062072615965,0.227062072615965,-1.06,18386.911050361126,1.811790871996124,5.704344619021978,5.387427293064876,82.33868437532418,9.473725907600098,6.372924901329379,0.0,0.0,0.0,11.9386105759037,9.589074368143644,0.0,0.0,0.0,0.0,13.70378423459136,8.224551337021321,21.342521822853897,35.51190294978638,11.9386105759037,0.0,0.0,0.0,20.076709135920737,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,19.06280027574374,0.0,36.525811809963386,0.0,0.0,0.0,0.0,52.60000000000001,45.13329019765701,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,16.44910267404264,90.39981339758126,0.0,22.90587585034013,0.0,0.0,-4.6296910430839,0.0,-3.836111111111112,-14.256553760393048,0.0,0.7142857142857141,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,6.0,0.0,0.0,0.0,0.0,0.5027,37.883,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Indan,-3.04,-24.37299313,4.50913953,-24.81100323,0.98,0.0,-10.3513,-5.8422,-8.0968,3825.423182,91590.111734,97.312857,0.0381,7.734837962962963,7.734837962962963,0.6310185185185171,-2.978009259259258,0.489476950580733,118.17899999999992,108.09899999999998,118.07825032,46.0,0.0,0.062570489310067,-0.0619744010774,0.062570489310067,0.0619744010774,1.222222222222222,1.777777777777777,2.333333333333333,-2.1177626905849988e-16,-0.185631825080123,-2.7755575615628923e-16,-2.4501941306498223,-3.059467750780821e-16,-2.392831961715796,-2.1625882159535388e-32,-1.005135583252064,2.388142334076251,3.022927750677691,524.0984387356793,14.964101615137752,14.5,4.5,8.38675134594813,7.5,2.5,1.625,1.625,1.0625,1.0625,0.65625,0.65625,-0.78,9323.307672233685,1.159950472160352,1.8705768494137751,0.7477845773511871,69.57010331083569,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16967483065318,30.24567768738213,8.224551337021321,5.483034224680881,13.7075855617022,0.0,0.0,0.0,0.0,19.118774703988137,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,31.20741344642557,24.16967483065318,0.0,0.0,0.0,0.0,54.415352518035306,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,76.49976851851852,0.0,0.0,0.0,-1.262037037037036,0.0,-2.847453703703702,-8.640277777777776,0.0,0.0,0.333333333333333,9.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.1753,38.46700000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-t-Butylphenol,-2.41,-32.62663008,4.23058752,-33.13993791,1.976,0.0,-10.1485,-5.9179,-8.0332,5849.608443,134736.914866,118.640325,0.0436,7.868449074074075,7.868449074074075,0.8803004535147381,-3.724882487717311,0.602501219487069,150.22100000000012,136.10899999999998,150.104465068,60.0,0.0,0.293092070527781,-0.507966639403598,0.507966639403598,0.293092070527781,1.363636363636363,2.0,2.454545454545454,-2.651867591489893e-16,-0.244322203247325,-4.773987203727777e-17,-2.633522869958738,-2.446417249996427e-16,-2.555032384643469,-2.0434806870387512e-16,-1.094488195024038,2.370068921820036,4.272374187450083,601.1069929187123,20.171208396324303,19.408248290463863,5.408248290463863,10.963431283003729,9.612372435695796,2.704124145231931,1.9541241452319311,1.9541241452319311,0.9770620726159652,0.9770620726159652,0.488531036307982,0.488531036307982,-0.98,74514.96690202192,1.412976017071535,2.5716710076755183,1.970338740534148,87.44166258975599,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,32.640513767213626,23.063279376420365,12.33682700553198,5.483034224680881,22.92866942132007,0.0,1.431199657232634,0.0,0.0,25.970666821283817,0.0,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,5.41499046939678,0.0,43.93898907379692,24.16967483065318,0.0,0.0,0.0,20.23,61.4533049769179,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,106.04225351946336,0.0,0.0,3.975058342781557,-4.961900982615269,-0.8803004535147381,-4.500462962962961,0.0,-11.174647463151931,0.0,0.4,11.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,2.689700000000001,46.80680000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclopropyl-5-spirobarbituric acid,-1.886,-34.00852074,3.89962039,-34.38664817,1.587,0.0,-11.7602,-7.8605,-9.8103,3506.282909,81432.059957,87.936505,0.0676,11.61375,11.61375,0.364027777777778,-2.8398148148148152,0.445284698531782,154.12500000000003,148.07699999999997,154.037842052,58.0,0.0,0.327631871364974,-0.276822706603135,0.327631871364974,0.276822706603135,1.272727272727272,1.727272727272727,2.090909090909091,12.381992769085116,-0.178383553522187,0.323431023884107,-2.36080382232306,0.315689891540146,-2.722503570235631,1.9756814326311745,-0.8487356857663191,2.590654939450462,2.611748129752489,422.6670943038543,13.386751345948127,11.119172062391506,5.119172062391506,7.547434948471087,5.651226817695627,2.756799626695712,2.116486112402,2.116486112402,1.41097399918291,1.41097399918291,0.7342836247256831,0.7342836247256831,-1.39,4818.6181873778605,2.5822032635222243,1.607880443878197,0.67486063504416,70.68252622558505,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,0.0,12.74584980265876,5.483034224680881,0.0,22.690329933552743,17.845473971041084,0.0,10.619626706576751,5.41499046939678,12.74584980265876,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,18.22888402733964,0.0,2.823684156656401,0.0,0.0,75.27,36.006314243096625,14.383611552215466,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,8.306718381337282,43.35789210128496,0.0,34.30132086167801,-0.728055555555556,-2.7942361111111103,-3.155555555555556,-1.55173611111111,-5.679629629629631,0.0,0.0,0.5,11.0,2.0,5.0,1.0,1.0,2.0,0.0,0.0,0.0,3.0,2.0,5.0,0.0,1.0,1.0,2.0,2.0,-0.8674000000000001,33.3484,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-m-Chloroiodobenzene,-3.55,-23.24385031,4.13127267,-23.5395894,3.615,0.0,-11.12,-6.9887,-9.0543,4503.122173,196704.863791,110.271543,0.0739,7.359629629629629,7.359629629629629,0.038641975308641,-0.243441975308641,0.609732993632187,238.455,234.423,237.904625808,42.0,0.0,0.064961691450445,-0.084305107454692,0.084305107454692,0.064961691450445,1.625,2.375,3.125,12.851984617835615,-0.091323481337503,0.6458880328327341,-2.127711750805323,0.9331772196815352,-1.9524796891139231,4.157553802782192,-0.404747141640847,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,6.669356183213231,5.464101615137755,3.877964473009227,3.334678091606615,1.127964473009227,2.584678091606615,0.5639822365046131,1.292339045803307,0.299848261109449,1.00553759071412,0.239999999999999,416.3143647971509,2.882979196035713,2.688486328125,1.63398193359375,72.61638946809352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.643358597895812,40.71812675005794,8.592815584806722,5.483034224680881,5.483034224680881,34.191810517300574,0.0,0.0,0.0,0.0,0.0,32.7624904154599,0.0,0.0,0.0,0.0,0.0,34.191810517300574,0.0,0.0,3.570182271065396,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,29.192308144394502,3.570182271065396,0.0,0.0,22.590870627068057,0.0,0.0,17.083974114913396,29.541002469135805,7.35108148148148,0.0,-0.055185185185185,0.0,0.0,-0.605787654320986,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.9446000000000003,44.16900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Bromonapthalene,-4.35,-29.05981398,3.07388208,-29.55596676,4.449,0.0,-10.5532,-7.4793,-9.0163,6030.46426,187629.554589,126.196145,0.1538,7.781666666666666,7.781666666666666,0.033449074074073,-0.439786470143612,0.618554872638428,207.07,200.01399999999995,205.973112324,54.0,0.0,0.063482209177617,-0.061628407106186,0.063482209177617,0.061628407106186,1.0,1.727272727272727,2.636363636363636,11.254329775654698,-0.09270451021227,0.523334907725599,-2.208126363746679,0.6088959617177281,-1.996394466095021,3.062718247600949,-0.418950881938825,2.350090679770045,3.216124644944151,567.2012473731268,13.773502691896258,12.377964473009229,6.963961012123932,8.285468820183675,6.438982236504613,3.731980506061965,1.938982236504613,2.731980506061965,1.26673667737846,1.861485379546474,0.781991118252306,1.178490253030982,-0.8200000000000001,8859.84186273307,2.595645524948534,2.665666078207752,1.162115371959598,83.81540875804819,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.18445614392912,16.814867136592888,4.472719515832414,9.59530989319154,9.59530989319154,26.70239232687894,0.0,0.0,0.0,0.0,0.0,46.76965046947548,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,9.59530989319154,46.76965046947548,0.0,10.772448428929591,0.0,0.0,12.08483741532659,0.0,0.0,45.45726148307848,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,53.78772628495843,3.070748299319728,0.0,0.042476851851852,0.0,0.0,-2.48428476946334,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,3.602300000000001,51.648000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-trans-2-Pentene ,-2.54,-15.7766843639611,5.252100014086362,-16.047130116054845,0.096403360715427,0.0,-10.38569704730196,-5.133577760246785,-7.759637403774374,1653.447804508536,35650.44301883932,62.53568923869764,0.009816130348443,7.08912037037037,7.08912037037037,1.288310185185184,-3.165046296296297,0.41363968044003,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.057225458550391,-0.091674447046464,0.091674447046464,0.057225458550391,2.4,3.4,4.0,-0.075372072321678,-0.248384524977849,-0.628695429498851,-2.428272991625124,-0.570874673645228,-2.279597365080558,-0.216641132136279,-1.056300689344647,1.972594890294475,5.437342168877584,264.5177852195627,12.654700538379252,12.5,2.5,6.315384140902211,6.0,1.0,0.375,0.375,0.125,0.125,0.03125,0.03125,-0.26,635.1755546748211,0.351194803048505,3.74,3.740000000000001,47.559121454909885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.95603560936681,13.22481701862506,10.96606844936176,2.74151711234044,13.7075855617022,0.0,0.0,0.0,0.0,20.076709135920737,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.78429469762294,12.104143492071133,0.0,0.0,0.0,0.0,32.18085262799187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.9707175925926,0.0,0.0,0.0,0.0,0.0,-2.619328703703703,-3.12650462962963,-6.141550925925927,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.9725,25.10499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-Dimethylpyridine",0.45,-22.4995232,3.39138052,-22.88262661,1.3,0.0,-9.84,-6.4486,-8.1443,2999.110764,70333.947331,85.990629,0.0958,7.379282407407407,7.379282407407407,0.7333333333333331,-2.777199074074074,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.064185182995436,-0.258488085743902,0.258488085743902,0.064185182995436,1.5,2.125,2.625,3.3176473788840496e-16,-0.24593496423756,-1.3005406881344633e-18,-2.287185264414243,-3.095110189895181e-17,-2.201734779423682,2.857699900526258e-16,-0.947752301479139,2.096857618275544,3.627214198715466,405.8783081910509,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.184016994374947,1.184016994374947,0.5854101966249681,0.5854101966249681,0.317356797749979,0.317356797749979,-0.8500000000000001,2524.6165724037555,1.036838750491234,1.94826211591866,1.059403087580996,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,25.78862164991795,19.61240732671824,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.7246829952289,18.127256122989884,0.0,0.0,0.0,12.89,43.21889634727816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,64.75708333333334,0.0,3.355185185185185,0.0,-1.519212962962962,0.0,-2.205324074074073,0.0,-5.554398148148148,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Trichloroethylene,-1.96,-18.41427429,4.04055187,-18.50106257,1.078,0.0,-11.1241,-7.0836,-9.1038,1743.690001,65133.78573,65.051139,0.0427,6.413580246913581,6.413580246913581,0.19753086419753,-0.320987654320987,0.473775058614819,131.389,130.381,129.914383072,30.0,0.0,0.117603186740394,-0.090359084489696,0.117603186740394,0.090359084489696,1.8,2.0,2.0,35.49541971050141,-0.082156800939917,1.097374793346278,-1.786955056742178,1.521975269535699,-1.549726795142092,6.218496563325225,-0.285237499897752,1.360964047443681,3.675948764555208,58.862383112184006,5.154700538379251,3.133893419027682,4.4016802570830444,2.642734410091836,1.31694670951384,1.9508401285415224,0.354901926185491,1.493277207127904,0.071428571428571,0.642857142857142,0.0,0.0,0.6099999999999991,13.609640474436812,3.788253119429589,2.826919739696312,4.609999999999998,46.72935929085474,0.0,4.491468174157927,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,5.511253568079898,1.37075855617022,1.37075855617022,34.802819670697545,0.0,0.0,0.0,0.0,0.0,10.002721742237824,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,1.37075855617022,10.002721742237824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.002721742237824,0.0,0.0,0.0,0.0,0.0,0.0,36.17357822686777,6.216049382716051,14.771604938271604,0.0,0.0,-0.320987654320987,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.5017,25.642,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Napthylamine,-1.92,-28.915842462431826,2.7616331909122103,-29.45909020184969,2.906528333594306,0.0,-9.40379244437485,-6.642144018463424,-8.022943388827994,5227.40001635436,129331.78896266504,116.79092972170554,0.177599999999999,7.811666666666666,7.811666666666666,0.030442176870748,-0.5856198034769461,0.5629544406745021,143.18900000000005,134.11699999999996,143.073499288,54.0,0.0,0.156236298746338,-0.398225856962052,0.398225856962052,0.156236298746338,1.09090909090909,1.9090909090909087,2.818181818181818,10.744241453704335,-0.140320228809534,0.004670285757068,-2.270616939353841,0.165407899152626,-2.360230648343036,2.39985620062573,-0.620727380605368,2.388594840157859,3.223713014899283,716.9607639053775,15.350852961085884,14.447213595499958,5.447213595499958,9.196152422706636,7.368033988749895,2.973606797749979,1.9736067977499792,1.9736067977499792,1.292705098312484,1.292705098312484,0.799303398874989,0.799303398874989,-1.5,20933.64517914348,1.805062458908612,2.274078478002378,0.944444444444444,78.21380611423186,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,11.428642922128091,11.073610489148358,9.59530989319154,12.41899404984794,16.459834703613154,0.0,0.0,0.0,0.0,5.719716975726273,42.29693095364306,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,0.0,9.59530989319154,42.29693095364306,2.823684156656401,10.772448428929591,0.0,26.02,47.984317228326624,0.0,0.0,16.492165404655864,0.0,0.0,0.0,0.0,0.0,0.0,12.41899404984794,68.42188775510203,0.0,0.0,-0.5106481481481471,-0.406594860166288,0.0,-3.837978080120936,0.0,0.0,0.0,0.0,11.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,2.0,2.422,48.36040000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Xylene ,-2.82,-22.22247798,4.6330177,-22.63620654,0.709,0.0,-10.4216,-5.7886,-8.1051,3279.1852,77466.922156,90.768727,0.0355,7.592824074074074,7.592824074074074,0.7886574074074061,-2.863425925925925,0.475757685340321,106.16799999999994,96.08799999999998,106.07825032,42.0,0.0,0.062831079663521,-0.061740871426773,0.062831079663521,0.061740871426773,1.375,2.0,2.5,-3.135392421465487e-16,-0.24593496423756,-0.014021566806753,-2.337906198006247,-4.4433226411518e-18,-2.198957012117076,-1.3465704571011079e-16,-0.9474085062242352,2.094153148513506,3.834543489724933,439.11687611234936,14.464101615137752,14.0,4.0,7.886751345948131,7.0,2.0,1.25,1.25,0.625,0.625,0.34375,0.34375,-0.78,3635.449865819448,0.9420016699918112,1.993744712287255,1.093537203382253,64.21099234996834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.29657781404717,13.70378423459136,8.224551337021321,5.483034224680881,13.7075855617022,0.0,0.0,0.0,0.0,13.70378423459136,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,24.83448854509619,24.16967483065318,0.0,0.0,0.0,0.0,49.00036204863853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,73.0699074074074,0.0,0.0,0.0,-1.593287037037036,0.0,-3.249768518518517,0.0,-5.726851851851851,0.0,0.25,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,2.30344,35.916,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-hydroxypteridine,-1.947,-30.661116136116235,1.088117433194578,-31.055993868423908,2.50637366536283,0.0,-10.05454988689153,-8.96639392798985,-9.510452026470686,3658.114797393248,88746.42622610743,94.34284576479432,0.8361432123294951,7.413518518518519,7.413518518518519,0.010925925925926,-0.350434618291761,0.574285287641761,148.12500000000003,144.093,148.038510748,54.0,0.0,0.315520545696229,-0.478959478405279,0.478959478405279,0.315520545696229,1.363636363636363,2.272727272727273,3.181818181818181,14.18361474815284,-0.088822229466298,0.938977411036048,-2.052946303831236,0.9695254306367772,-2.000203391115119,3.5525669297637013,-0.7500240412400151,2.205377663710037,2.7981486028411773,534.0110881101467,10.999635521070491,9.197102672463696,5.197102672463695,7.113392202930193,4.651226817695626,2.742978527231763,1.73741157345994,1.73741157345994,1.050304087292475,1.050304087292475,0.631121739069439,0.631121739069439,-1.78,2675.123106080275,3.080884117573751,2.119078376565959,0.957978675078712,67.49244558601272,5.108808191107212,5.516700717616262,5.647177220767728,0.0,1.431199657232634,6.010464839586836,0.0,14.951935562841626,4.983978520947208,0.0,0.0,0.0,12.345790421629522,10.28517087932542,9.221083859617874,11.16387793838399,1.431199657232634,19.93591408378884,0.0,0.0,0.0,18.51868563244428,0.0,6.010464839586836,0.0,0.0,6.010464839586836,0.0,26.47592193212868,0.0,0.0,4.11227566851066,18.51868563244428,0.0,11.16387793838399,0.0,71.79,0.0,0.0,0.0,35.69302841041511,0.0,0.0,0.0,0.0,0.0,25.04472227489605,5.543475325743295,28.44233867157974,0.0,14.392441421012853,4.005124480347694,-0.018472222222221,0.0,-0.33432350718065,-0.987108843537414,0.0,0.0,0.0,11.0,1.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,1.0,5.0,1.0,0.0,0.0,0.0,2.0,0.125399999999999,36.792800000000014,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methanol,1.57,-8.23339675,12.99115683,-8.30633364,2.14,0.0,-11.2651,1.7261000000000002,-4.7695,216.775853,4184.688936,21.512856,0.0,6.104166666666667,6.104166666666667,2.541666666666666,-2.541666666666666,0.385284404473843,32.041999999999994,28.01,32.026214748,14.0,0.0,0.209629664386689,-0.399630243557307,0.399630243557307,0.209629664386689,3.5,4.0,4.0,-0.060990192374527,-0.243584923266618,-0.963351366487563,-2.144765479987089,-0.941288291560568,-2.223200921718293,-0.545112026336923,-1.072160167525257,1.351644115153392,3.168489872670569,37.30296890880646,5.207106781186548,4.908248290463863,0.908248290463863,2.560660171779821,2.112372435695794,0.204124145231931,0.0,0.0,0.0,0.0,0.0,0.0,-0.04,12.16479703638053,0.073423517169614,0.9600000000000012,-27.040000000000028,19.24003703882405,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.037952458882589,4.11227566851066,9.221083859617874,0.0,1.431199657232634,0.0,0.0,0.0,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.577960307222437,0.0,0.0,4.11227566851066,0.0,0.0,0.0,0.0,20.23,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,5.543475325743295,24.104166666666668,0.0,0.0,3.1875,0.0,0.0,0.0,0.0,0.0,-2.541666666666666,1.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,-0.3915,8.1428,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Amobarbital,-2.468,-50.87353830366624,3.551113243448856,-51.49063870368247,1.563092007291675,0.0,-11.457794104340088,-7.906664145118635,-9.682208347335637,10343.897910909023,228222.9725636789,151.26661264178966,0.133764524468049,12.97426020408163,12.97426020408163,1.01172335600907,-4.892939814814817,0.706783669024571,226.27600000000007,208.13199999999995,226.131742436,90.0,0.0,0.327631868961454,-0.276822877501221,0.327631868961454,0.276822877501221,1.4375,2.0625,2.5625,1.199426743176896e-15,-0.249147987424739,-3.3017421592244784e-17,-2.718565906394913,-5.80742379598444e-17,-2.81160751199925,-2.3824734444337053e-18,-1.148977567448421,2.6057609451589,4.384537819159772,847.0463264640883,27.88675134594813,25.619172062391502,7.619172062391506,14.54743494847109,12.651226817695628,3.7567996266957113,2.616486112402,2.616486112402,1.5984739991829109,1.5984739991829109,0.8592836247256831,0.8592836247256831,-1.39,2622229.354332305,2.5448657025813413,4.634242594253735,2.229701431998784,120.37271395311105,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,20.55567635188704,25.01273238935121,21.93213689872352,0.0,39.13943260759539,17.845473971041084,0.0,10.619626706576751,11.308948154759856,39.67445105587517,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,11.308948154759856,61.60658795459874,0.0,2.823684156656401,0.0,0.0,75.27000000000001,79.44849988825287,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.755821055379915,138.05317932728647,0.0,37.78979556405895,-2.02344671201814,-4.741111111111112,-9.879965632086172,-2.146196696271101,-14.284609315948613,-12.76764542391031,0.0,0.7272727272727271,16.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,7.0,0.0,1.0,1.0,1.0,1.184999999999999,58.47740000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-2-Butanone,0.52,-16.702446870069316,3.967951862925455,-16.920058291552316,4.212632370640378,0.0,-10.82107843103542,-6.853137665465994,-8.837089126698935,1251.2706812936826,26924.21288311749,52.76409921586158,0.041685000859675,10.835486111111113,10.835486111111113,1.888888888888887,-3.321180555555555,0.451050805024961,72.10699999999997,64.043,72.057514876,30.0,0.0,0.129065032526037,-0.300042384959412,0.300042384959412,0.129065032526037,2.4,3.2,3.4,-3.651687292801317e-20,-0.248586339189263,-5.937368626375217e-17,-2.412433487049413,-9.842771985878752e-17,-2.385389800255776,-6.802090871819064e-17,-1.051166433649053,1.8095206296602784,4.981152025564042,209.16436636179583,11.077350269189626,10.408248290463863,2.408248290463863,5.404700538379251,4.9541241452319325,0.9541241452319312,0.454124145231931,0.454124145231931,0.113531036307982,0.113531036307982,0.0,0.0,-0.33,240.66624374481705,0.461856751908562,1.942479564032697,3.67,43.23536347240567,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,6.851892117295679,17.338993350691137,0.0,15.76060563343358,5.783244946364939,0.0,0.0,0.0,20.076709135920737,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,31.042777585282494,0.0,0.0,0.0,0.0,17.07,25.85995408228568,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,53.2670601851852,0.0,10.835486111111113,0.0,0.0,-1.888888888888887,0.0,-3.321180555555555,-6.475810185185186,0.0,0.75,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.9854,20.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-fluorouracil,-1.077,-28.84994568,3.63708306,-29.12992397,6.167,0.0,-11.5306,-7.8935,-9.7121,2045.846789,47684.029315,68.250609,0.0788,12.511851851851851,12.511851851851851,0.176851851851851,-1.5837037037037032,0.482564502908463,130.078,127.054,130.017855556,48.0,0.0,0.325347136187411,-0.311155702719277,0.325347136187411,0.311155702719277,1.777777777777777,2.444444444444444,3.111111111111111,14.76917027597358,-0.084691288390983,0.6079273092889651,-2.057186533445885,0.681224233812152,-2.3860261944863232,3.185251875616084,-0.5048737576899021,2.081571823985754,3.85837635403996,399.90471776467217,9.464101615137755,7.088888244936869,4.088888244936869,5.464101615137755,3.386084908968308,1.991657717968392,1.23711918337312,1.23711918337312,0.6346597363976281,0.6346597363976281,0.305671046197757,0.305671046197757,-1.39,416.3143647971509,2.953634879335111,1.847976372475951,1.042170728106469,52.69030344938387,4.977003270229252,0.0,2.823684156656401,5.817220841045895,5.559266895052008,5.689743398203474,9.771540454301077,4.794537184071822,4.39041504767482,0.0,0.0,0.0,6.172895210814761,1.37075855617022,8.584857760501441,0.0,0.0,9.954006540458504,0.0,0.0,0.0,32.82820071325978,0.0,0.0,11.24901029325548,4.39041504767482,0.0,0.0,9.954006540458504,0.0,5.817220841045895,1.37075855617022,15.761969578958404,2.823684156656401,0.0,0.0,65.72,23.239126345116137,13.979489415818463,0.0,9.954006540458504,0.0,0.0,0.0,0.0,0.0,0.0,4.194442712826621,32.60731481481481,0.0,20.676944444444445,0.0,-2.888981481481481,-1.5837037037037032,0.0,-1.144907407407407,0.0,0.0,0.0,9.0,2.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,-0.7977000000000001,27.6414,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-tubercidin,-1.95,-58.72215265029783,3.434760782597323,-59.36117835177362,5.324051795663943,0.0,-10.16070026764626,-6.725913989244253,-8.443333974976833,12124.36902327433,278350.4466064138,166.32037300033898,0.125651517701909,8.718892668178382,8.718892668178382,0.130976778452427,-3.768045516817838,0.52756589812832,266.2569999999998,252.14499999999995,266.1015049280003,102.0,0.0,0.210820179074705,-0.393566853960363,0.393566853960363,0.210820179074705,1.631578947368421,2.578947368421052,3.368421052631578,11.434910483981495,-0.166448009959803,-4.759666295077376e-17,-2.522807013086814,1.133143823235812e-16,-2.718874702602349,1.2963191453766831,-1.031382803811396,3.076460029636318,2.497752474055643,1103.0163951877123,25.361442840636293,22.92184754385529,8.921847543855284,15.030840272257745,11.428647170550995,4.809475108159489,3.414683134086105,3.414683134086105,2.364750769148474,2.364750769148474,1.520822572181999,1.520822572181999,-1.7400000000000002,9003429.482032316,4.125127574108618,4.422633639339757,1.766796629482219,127.672223163504,30.35010415063931,37.379224349589165,9.027636966592956,4.293598971697903,0.0,0.0,0.0,9.967957041894415,0.0,0.0,0.0,6.042418707663295,6.172895210814761,22.911277906742843,35.223798689310065,16.85126421306755,4.293598971697903,14.53505668968577,0.0,24.44400689078652,12.27870221864256,18.51868563244428,0.0,0.0,5.719716975726273,5.817862777835028,0.0,0.0,58.95411955847156,4.736862953800049,0.0,18.54077981546853,18.51868563244428,2.823684156656401,11.033401435232523,0.0,126.65,66.37294197921463,0.0,0.0,10.286816623517629,0.0,0.0,0.0,0.0,0.0,25.294381615216054,24.19097308768633,114.73276503427996,0.0,7.093459972717278,11.423484804020068,-0.911431710425216,-0.706429844314268,-0.8642033310237681,-16.82146999926514,-3.696174925988915,0.0,0.454545454545454,19.0,5.0,8.0,0.0,1.0,1.0,0.0,2.0,2.0,8.0,4.0,8.0,6.0,0.0,1.0,1.0,3.0,-1.375,64.94980000000002,0.0,3.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Benzenediol",0.81,-24.041396562570483,4.320991835531568,-24.37194476638999,2.362459342159148,0.0,-10.246995273679204,-5.92604209191016,-8.086537554879754,2373.877214626099,57291.505327910105,76.80003381598172,0.039924511659709,7.311574074074074,7.311574074074074,0.49236111111111,-0.5407407407407401,0.524584140290977,110.11199999999997,104.06399999999998,110.036779432,42.0,0.0,0.293095525302416,-0.507823329796821,0.507823329796821,0.293095525302416,1.375,2.0,2.5,11.125920746626436,-0.091324708525384,0.043728381014423,-2.186432747869487,0.195458469721094,-1.9678781431446768,1.223270852841404,-0.7560968772380261,2.164175728963355,3.555337924165766,334.8247413207328,10.87831517751085,9.816496580927726,3.8164965809277263,6.540111220059325,4.724744871391589,1.9082482904638631,1.1582482904638631,1.1582482904638631,0.579124145231931,0.579124145231931,0.310395405949299,0.310395405949299,-1.18,1177.3115965560655,1.405575872332865,1.738120536196337,0.9041418956093392,55.62303414115035,10.217616382214423,11.49902366656781,0.0,0.0,2.862399314465268,0.0,0.0,0.0,0.0,0.0,6.042418707663295,12.08483741532659,6.042418707663295,5.483034224680881,15.700650606895303,0.0,2.862399314465268,0.0,0.0,0.0,0.0,24.16967483065318,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,13.080015696679691,0.0,0.0,5.483034224680881,24.16967483065318,0.0,0.0,0.0,40.46,35.66869849722099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,8.34543353914615,42.20055555555555,0.0,0.0,7.924814814814814,0.0,-0.984722222222221,-2.140648148148146,0.0,0.0,0.0,0.0,8.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,1.0,1.097799999999999,29.771599999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Hexanol,-1.24,-24.057911103778025,12.078482284755443,-24.36525633100026,2.233945639069723,0.0,-11.085921249285551,0.992569765200966,-5.046676150643201,2907.109625305748,60136.16010156418,79.61644083809226,0.0,7.449583333333333,7.449583333333333,3.420839710884354,-3.969791666666667,0.5339278817039771,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210036534845023,-0.396376569347818,0.396376569347818,0.210036534845023,1.714285714285714,2.714285714285714,3.428571428571428,-0.060739163830795,-0.247649244907026,-0.745204638353345,-2.657101364585407,-0.7278551726402771,-2.557321661862502,-0.40435994396014,-1.15627425286713,2.257924097331966,6.137022423171064,379.415696017436,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.602062072615965,0.602062072615965,0.238531036307982,0.238531036307982,0.088015518153991,0.088015518153991,-0.04,8054.015255183123,0.6205555800980711,5.959999999999999,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,25.970666821283817,6.372924901329379,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,0.0,32.3435917226132,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,50.1634529528261,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.46306441326531,0.0,0.0,3.420839710884354,0.0,0.0,0.0,-15.609238945578236,-7.27466517857143,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.5590000000000002,31.22779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloropentane,-2.73,-20.87400575814962,6.929363713836336,-21.118244942793982,2.67671048213071,0.0,-11.245514902750504,-4.316153723670155,-7.780837532397741,2535.257499771233,62571.59343962911,75.26298526479869,0.002353869041763,7.27513888888889,7.27513888888889,3.25486111111111,-3.642361111111111,0.382995076882592,106.59599999999996,95.508,106.054928032,38.0,0.0,0.043519416708896,-0.126716971087852,0.126716971087852,0.043519416708896,1.833333333333333,2.666666666666666,3.166666666666666,-1.4037578580612301e-15,-0.247616349003646,-0.084963967598516,-2.6157603897694512,-2.172632263891093e-16,-2.5031074778546563,-1.248357244151805e-15,-1.133267245628539,1.983976557203123,5.733228775936007,255.217365749666,14.5,13.877964473009229,3.633893419027681,7.0,6.688982236504613,1.56694670951384,0.469491118252306,0.65847335475692,0.172245559126153,0.26673667737846,0.054872779563076,0.10211833868923,0.29,1212.2096764511082,0.6633150038004381,5.29,4.29,59.95696121414363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,19.59774191995444,6.372924901329379,20.910450841246128,0.0,15.07834411787242,11.600939890232516,0.0,0.0,0.0,25.970666821283817,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,0.0,41.049010939156254,0.0,0.0,0.0,0.0,0.0,31.802773544657526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.679284008104933,77.79709923784328,5.033471749811034,0.0,0.0,0.0,-3.25486111111111,0.0,-10.762206790123455,-3.452391975308643,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,2.415400000000001,30.244999999999987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Butadiene",-1.87,-11.55342551,3.78223267,-11.78561198,0.0,0.0,-10.489,-6.7068,-8.5979,965.558346,22320.965545,50.246469,0.0526,6.782407407407407,6.782407407407407,0.6944444444444441,-0.8453703703703701,0.396333968681409,54.09200000000001,48.044,54.046950192,22.0,0.0,0.061621856864888,-0.099086737364605,0.099086737364605,0.061621856864888,1.75,2.25,2.5,-0.073937846209024,-0.165256557012741,-0.589539618336557,-2.058827008787401,-0.536826712764488,-1.8840419515998712,-0.205869141655965,-0.546291091582178,1.840619151540748,4.708295226687178,159.92449716458776,8.309401076758503,8.0,2.0,4.464101615137754,3.75,0.75,0.25,0.25,0.0625,0.0625,0.0,0.0,-0.52,106.7559107893634,0.297639729441082,2.48,1.48,34.884694307657746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.16622141607487,0.0,0.0,8.224551337021321,8.224551337021321,0.0,0.0,0.0,0.0,0.0,0.0,25.16622141607487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,25.16622141607487,0.0,0.0,0.0,0.0,25.16622141607487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,39.74629629629629,0.0,0.0,0.0,0.0,0.0,-1.388888888888888,0.0,-1.6907407407407402,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.3584,20.393999999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propyl acetate,-0.72,-23.958773681530644,5.154138160618947,-24.22887849524584,3.155356596102545,0.0,-11.59911596047872,-6.444986916348625,-9.022051438413673,2198.853913916893,46904.64992217101,69.27803243690036,0.015597918895397,10.87876842403628,10.87876842403628,2.004050925925925,-3.579629629629631,0.485245073645189,102.13299999999995,92.053,102.06807956,42.0,0.0,0.302122697362845,-0.465888739842649,0.465888739842649,0.302122697362845,2.1428571428571432,3.0,3.571428571428571,-2.46503625442011e-32,-0.248396156765904,-2.9364521217978457e-17,-2.504188515297466,-1.5584693627821119e-16,-2.489994397517654,-7.777897983625124e-17,-1.099495837913063,1.980691454762246,5.116432891332881,298.7985681132777,14.284457050376172,13.316496580927726,3.3164965809277263,7.127827084841576,6.362372435695795,1.362372435695794,0.616581623797196,0.616581623797196,0.194759775590615,0.194759775590615,0.071864369641316,0.071864369641316,-0.53,1338.9474234192785,0.808906464082326,3.652815356489944,5.47,57.52379181664478,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.851892117295679,6.372924901329379,17.817960566657437,9.300502355256729,23.238985699574062,5.969305287951849,0.0,0.0,0.0,20.076709135920737,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,33.78429469762294,0.0,0.0,0.0,0.0,26.3,32.60499966678887,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,72.10312358276644,0.0,10.87876842403628,0.0,0.0,-2.004050925925925,0.0,-3.5268750000000013,-10.28429941421013,0.0,0.8,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.9595,26.923999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"5,6,7,8-tetrahydro-2-naphthol",-1.99,-31.621970653203103,4.182364309124423,-32.111703505898944,1.592083586541843,0.0,-10.050025302117858,-5.867632123586841,-7.95882871285235,5356.121645717206,126182.21267533072,113.47706114929102,0.046052145246082,7.92650462962963,7.92650462962963,0.8132534958427811,-3.373431594860167,0.598033775193836,148.2050000000001,136.10899999999998,148.088815004,58.0,0.0,0.293092324666077,-0.507956035151618,0.507956035151618,0.293092324666077,1.363636363636363,2.181818181818181,3.0,2.67487889583445e-16,-0.189060250867356,1.1373873389504002e-17,-2.653950855074414,-8.773722718702528e-17,-2.560870710285938,-3.753410291966312e-17,-1.069922418131689,2.403547946077088,3.106385868821762,679.1543570940963,18.171208396324303,17.408248290463863,5.408248290463863,10.174756148408914,8.862372435695795,2.954124145231931,1.9541241452319311,1.9541241452319311,1.227062072615965,1.227062072615965,0.7640465544619741,0.7640465544619741,-0.98,50613.912648491336,1.538403141301976,2.5716710076755183,1.228739264994178,83.62589043589112,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.042418707663295,48.7034400040381,10.96606844936176,4.11227566851066,20.18715230897963,0.0,1.431199657232634,0.0,0.0,25.49169960531752,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,12.74584980265876,0.0,38.95109690392518,18.127256122989884,0.0,0.0,0.0,20.23,60.49537054498529,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,92.89447952097508,0.0,0.0,4.05400179516251,-1.815462962962962,-0.8132534958427811,-2.738484977324262,-13.08127988000756,0.0,0.0,0.4,11.0,1.0,1.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,2.0,2.271,44.74880000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-chloroacetamide,-0.02,-17.87130529,4.98739238,-18.02112563,3.506,0.0,-11.1237,-6.1363,-8.63,1161.666222,31718.641921,51.288706,0.016,10.208333333333332,10.208333333333332,0.395833333333333,-2.635416666666666,0.445044387221832,93.513,89.48100000000001,92.998141428,30.0,0.0,0.231844880257776,-0.3686410268217,0.3686410268217,0.231844880257776,2.6,3.2,3.2,10.849289247695072,-0.163775199783966,-6.938893903906904e-18,-2.200155846759034,5.656586310465172e-17,-2.566126406760155,1.6428443564130722e-17,-0.735365790133057,1.615171310247296,4.055701378201075,120.22626787690945,7.654700538379251,6.233426358973048,2.989355304991503,3.854059275497023,2.76114037048644,1.244677652495751,0.399643682660789,0.5886259191654031,0.080833550226948,0.242500650680846,0.0,0.0,-0.24,50.0703106176662,1.11753002444468,2.02595744680851,3.759999999999999,40.64486743131224,5.719716975726273,5.832106723373709,2.823684156656401,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,11.600939890232516,0.0,0.0,0.0,2.74151711234044,10.359738453068664,17.508119619584022,0.0,0.0,5.719716975726273,0.0,5.832106723373709,0.0,0.0,0.0,5.719716975726273,0.0,0.0,11.600939890232516,11.739286452725214,4.794537184071822,0.0,2.74151711234044,0.0,2.823684156656401,0.0,0.0,43.09,17.45900342845149,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.16614115922936,25.468873456790124,4.78074074074074,10.208333333333332,0.0,-0.395833333333333,-4.034336419753085,0.0,0.0,0.0,0.0,0.5,5.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,0.0,-0.2895,19.9144,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-4-Chlorotoluene,-3.08,-23.10688172,4.35802883,-23.46063637,3.397,0.0,-10.6262,-6.2682,-8.4472,3289.314583,89965.964693,91.163158,0.0441,7.39400462962963,7.39400462962963,0.362962962962962,-2.676234567901234,0.501501666006764,126.58599999999996,119.53,126.023627904,42.0,0.0,0.063850128398564,-0.084344135564655,0.084344135564655,0.063850128398564,1.5,2.125,2.625,10.316082378441216,-0.243463997303294,-1.8583006697410247e-16,-2.277025997881704,1.5481034761446742e-16,-2.1371915151511782,1.9398889341741952,-0.94573486775054,2.094639700632517,3.680735719882674,379.775331807026,11.964101615137755,10.877964473009229,4.633893419027681,6.675426480542944,5.438982236504613,2.31694670951384,1.188982236504613,1.56694670951384,0.594491118252306,0.78347335475692,0.297245559126153,0.39173667737846,-0.49,1235.837423373185,1.511705138356066,2.185360818928771,1.239206402911982,63.93440496194996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.2492287972561,18.93672953262227,9.134908982251988,5.483034224680881,9.59530989319154,11.600939890232516,0.0,0.0,0.0,6.851892117295679,0.0,34.7557596360915,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,6.851892117295679,15.158761384888534,24.16967483065318,5.022633313741326,0.0,0.0,0.0,36.58501843964585,0.0,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,50.753079176114895,5.511596749811034,0.0,-0.362962962962962,-0.5954629629629621,0.0,-2.268904320987653,0.0,-2.676234567901234,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.64842,36.18900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Nitroethane,-0.22,-17.79723732,3.50815001,-17.94193888,5.12,0.0,-12.0853,-8.5772,-10.3312,855.808845,17877.338845,42.17708,0.0907,9.73826388888889,9.73826388888889,1.458333333333334,-3.340277777777777,0.331664750496436,75.06699999999998,70.027,75.0320284,30.0,0.0,0.200646087918585,-0.264560028745274,0.264560028745274,0.200646087918585,2.6,3.2,3.2,0.0,-0.247429640133242,-2.775557561561383e-17,-2.299738573974112,6.1231636993617176e-18,-2.435004571817267,7.186125344240326e-32,-1.108870913225327,1.617252175632594,4.568979241768044,150.21716552203313,8.577350269189626,7.263710176427685,2.263710176427684,4.193375672974064,3.338755169420089,0.8387551694200891,0.368913183960037,0.368913183960037,0.091287092917527,0.091287092917527,0.0,0.0,-0.6000000000000001,69.54184355220156,0.720861678004535,1.6941176470588242,3.400000000000002,36.78202136556503,0.0,2.74151711234044,0.0,6.496859684315945,0.0,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,15.887478834624009,0.0,11.777103829668771,0.0,0.0,0.0,0.0,6.851892117295679,6.496859684315945,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,11.420170733133617,0.0,10.114318268765572,13.705684898146778,0.0,0.0,0.0,0.0,43.14,18.272062850429293,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.853792780851101,32.02,0.0,8.279930555555556,9.73826388888889,0.0,0.0,0.0,0.0,-6.538194444444445,0.0,1.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.282999999999999,17.5354,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethalfluralin,-6.124,-74.026374852308,1.539492918469695,-74.74315603480082,6.53794894641211,0.0,-10.814032334747946,-9.274542719529718,-10.04417157994052,15790.491249661654,361267.5519304383,189.05300529413563,0.7479429366501871,13.508286486324458,13.508286486324458,1.106860827664399,-5.838899819958848,0.446930572162279,333.26599999999974,319.154,333.0936405880004,126.0,0.0,0.416414443668191,-0.356643648692583,0.416414443668191,0.356643648692583,1.434782608695652,2.0,2.347826086956522,12.536384370000365,-0.248321586581636,1.34454835363217e-16,-2.582735613178799,0.111824055785289,-2.638253401482108,2.7393212914691523,-1.036994227430043,2.549965379047112,4.741147620714779,1117.479797178486,29.850852961085884,24.608527367383008,10.608527367383008,16.145511159824405,12.165277441603958,5.165277441603957,3.616816026837617,3.616816026837617,2.143048917426947,2.143048917426947,1.367928365399982,1.367928365399982,-2.650000000000001,9955903.77840963,6.457625712705704,6.629457887868866,4.175406041838033,148.52837321441996,4.899909730850478,0.0,5.687386274683562,0.0,11.374772549367124,6.176298517443475,20.228636537531145,0.0,13.17124514302446,0.0,12.104143492071136,13.70378423459136,36.04462523332025,23.634624926353656,42.2084870270429,17.062158824050687,0.0,0.0,0.0,19.88008275203484,17.893629099482368,49.98106893662587,0.0,0.0,4.899909730850478,30.233403967075148,0.0,0.0,22.84034146626723,6.176298517443475,20.228636537531145,38.45785551267144,24.188980907397724,0.0,0.0,0.0,89.51999999999998,94.43492517229794,33.3998816805556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,146.83232783236753,0.0,18.485493276014108,23.48312224426808,-11.762475618333752,0.0,-4.663656462585035,-5.838899819958848,-18.95257811843874,0.0,0.384615384615384,23.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,10.0,8.0,0.0,0.0,0.0,1.0,3.924200000000003,77.4538,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,3,4-Tetrachlorobenzene",-4.57,-32.07737187,3.80634966,-32.34095674,2.842,0.0,-11.1231,-7.3167,-9.2199,5518.829244,192565.660626,117.203824,0.1002,7.275432098765432,7.275432098765432,0.017901234567901,-0.211975308641975,0.44741511729822,215.894,213.878,213.891060784,54.0,0.0,0.079320057039265,-0.082653710407253,0.082653710407253,0.079320057039265,0.9,1.2,1.5,35.49373748687096,-0.088884839358701,1.486674442702869,-2.09127694621882,1.749719238781886,-1.867255581206234,6.196944355969017,-0.367766062909813,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,6.511857892036909,7.535573676110726,5.464101615137755,3.255928946018454,3.767786838055363,1.5059289460184542,3.017786838055364,0.8601073301520841,2.473179133313397,0.412196522218899,1.075875280942412,0.379999999999999,416.3143647971509,5.958840226432232,3.185466950118093,1.510974719298268,81.45440902735928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,12.08483741532659,0.0,22.832050367305744,2.74151711234044,46.40375956093006,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,2.74151711234044,12.08483741532659,20.090533254965305,0.0,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,0.0,49.14527667327051,14.550864197530863,22.37234567901234,0.0,-0.054814814814812,0.0,0.0,-0.42395061728395,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,4.3002,46.482000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Meprobamate,-1.807,-50.65995021622263,5.7885791328080565,-51.20877277171905,2.126249253150626,0.0,-11.357276734908703,-5.568776814426012,-8.463025258506063,9081.8681607326,194912.22977483823,140.66360284953842,0.013056997440585,11.642288792831945,11.642288792831945,0.993053862748802,-4.907500000000001,0.69281601027145,218.25300000000016,200.109,218.126657056,88.0,0.0,0.404008434107701,-0.448993765154923,0.448993765154923,0.404008434107701,1.4,2.0,2.4,4.204321299114322e-16,-0.248386473696582,-1.5091195244996442e-16,-2.725948126438648,0.0,-2.745717169642662,2.0323322380046911e-16,-1.133125206754325,2.494250737612747,7.746498282072661,708.1778233792053,27.2236146391316,25.02742035285537,7.027420352855369,14.154371643918696,11.96081284889138,3.171958466891547,1.94006332880064,1.94006332880064,0.8328687167147241,0.8328687167147241,0.406017691690695,0.406017691690695,-1.46,1229174.2462477745,2.282841041990728,6.104331970131401,6.589461808150546,114.41039952810308,20.913159859052644,13.117970485832576,5.647368313312802,0.0,0.0,12.18648014187683,0.0,9.589074368143644,0.0,0.0,20.076709135920737,6.372924901329379,19.122576031098976,5.483034224680881,43.900788375439625,12.18648014187683,0.0,0.0,16.854424420849327,26.44963403725012,13.117970485832576,0.0,0.0,0.0,11.439433951452546,9.589074368143644,0.0,0.0,25.304450627709407,9.473725907600098,5.41499046939678,45.64025382363322,0.0,5.647368313312802,0.0,0.0,104.64,68.60850908580885,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,24.83798809969588,142.76381965440493,0.0,23.28457758566389,0.0,-6.893607725497608,0.0,0.0,-14.016162813890992,-18.055293367346945,0.0,0.777777777777777,15.0,4.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,6.0,8.0,0.0,0.0,0.0,0.0,0.9834,54.08580000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-pregnenolone,-4.65,-69.48560315726293,3.246456397136993,-70.42736314423829,4.415327526657597,0.0,-10.109204783826629,-6.862751778520778,-8.485978281173702,24732.44717680112,553887.7484032728,233.8001596719297,0.119202120892148,13.908995356149466,13.908995356149466,2.5211280654237003,-5.576487504724112,0.7224207015753511,316.4849999999994,284.229,316.2402302640009,128.0,0.0,0.210460723311133,-0.392796684847133,0.392796684847133,0.210460723311133,1.391304347826087,2.347826086956522,3.130434782608696,-7.30438241038318e-16,-0.245991404779732,-2.4450482694791604e-16,-2.9439432658808213,-1.720736881498816e-16,-2.871353129052676,-7.76885365290848e-17,-1.14118027337304,3.048232842237842,2.6888347055863333,1749.4813340745002,44.43915758875543,43.316496580927726,11.316496580927726,23.492069716466474,22.316496580927726,6.408248290463863,5.158248290463863,5.158248290463863,3.829124145231931,3.829124145231931,2.678608627077939,2.678608627077939,-0.63,27167916804.263245,3.103882902615668,5.181023216264269,2.12888164250483,185.32664778519745,5.108808191107212,5.783244946364939,0.0,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,25.328960510696195,86.3471453228135,45.64595581429949,8.821535139290429,52.396860616455896,5.783244946364939,1.431199657232634,0.0,34.40581168024588,77.61909358947206,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,18.40327082165477,4.794537184071822,34.40581168024588,114.03259080379875,11.625176276104837,0.0,0.0,0.0,37.3,129.43332649218772,14.389847077263362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,34.32940500531792,280.9284654835413,0.0,13.908995356149466,3.9413351740112472,-13.269483247774422,-25.01551568897508,-2.578826097568654,-45.30964950419386,-14.60532147519008,0.0,0.8571428571428571,23.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,5.0,3.0,0.0,3.0,4.0,4.515300000000004,91.88080000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Iodomethane,-1.0,-7.47679778,4.87495456,-7.53681832,3.843,0.0,-11.1603,-6.2853,-8.7228,809.102199,51769.173106,47.131351,0.0196,6.2575,6.2575,1.3775,-1.78,0.349907334845054,141.93900000000002,138.915,141.927948096,14.0,0.0,0.034077231117481,-0.0901343583883,0.0901343583883,0.034077231117481,3.0,3.0,3.0,0.0,-0.241991594804863,-0.068328861532994,-2.0158437802035,-1.110223024625157e-16,-2.025181087139827,0.0,-0.8462637068962041,0.7219280948873621,3.023715784073817,22.36452797660028,4.5,3.877964473009227,3.035462764185549,2.0,1.688982236504613,1.267731382092774,0.0,0.0,0.0,0.0,0.0,0.0,0.73,3.609640474436811,0.365201516119948,1.73,0.09986301369863,32.216000649376625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,4.858622896664079,4.11227566851066,0.0,4.11227566851066,22.590870627068057,0.0,0.0,0.0,0.0,4.858622896664079,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,4.858622896664079,0.0,0.0,4.11227566851066,0.0,0.0,0.0,0.0,0.0,4.858622896664079,0.0,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,0.0,4.11227566851066,18.7725,1.3775,-1.78,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0512,19.944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-cycloheximide,-1.13,-63.12262567768619,3.28621725100269,-63.86456340433461,9.493642410903616,0.0,-10.677562237391612,-7.391348370599227,-9.03445530399542,16017.83288253542,357900.68468268355,187.01784188394444,0.162511884363956,13.85163202317964,13.85163202317964,0.973220698077976,-5.208938019652307,0.7571556004572341,281.3519999999995,258.16799999999995,281.1627082160006,112.0,0.0,0.226338055413659,-0.392368253831805,0.392368253831805,0.226338055413659,1.55,2.3,2.9,5.892900230060283e-16,-0.246769264316108,-9.208861105578719e-17,-2.808081639620083,-1.29257157146196e-16,-2.814615247170234,-2.2135325891583507e-16,-1.134317364526881,2.84389418186605,3.315013340551929,1213.9272546354932,35.01650785794505,32.58020675735541,9.58020675735541,18.441428453584244,16.369172062391506,5.013710176427685,3.505356818155819,3.505356818155819,2.086673217439352,2.086673217439352,1.311437427329732,1.311437427329732,-1.229999999999999,154477943.08785108,3.240116514599871,6.037731963583026,3.4497455881035552,151.12448895248417,5.108808191107212,5.783244946364939,1.4118420783282,13.245559115935643,0.0,0.0,19.69342490550384,0.0,0.0,0.0,13.70378423459136,30.90669007471429,51.94893629678936,7.450776583120208,49.69019150122553,17.59760440506795,1.431199657232634,5.309813353288376,23.575830741452314,51.64842676818824,0.0,0.0,0.0,0.0,5.309813353288376,0.0,0.0,0.0,30.217630280357785,14.383611552215466,23.575830741452314,74.35433842081288,0.0,1.4118420783282,0.0,0.0,83.47,98.1316752679969,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,31.62897141513545,185.5569636183087,0.0,38.88920983372688,2.860967463297685,0.0,-27.76424704218108,0.0,-29.055282541365703,-8.987611331786574,0.0,0.8,20.0,2.0,5.0,1.0,1.0,2.0,0.0,0.0,0.0,4.0,2.0,5.0,6.0,1.0,1.0,2.0,2.0,1.041499999999999,72.55650000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Heptanoyloxymethylphenytoin,-6.301,-84.71613034688936,3.721832269217468,-85.9244770131942,4.423771593570163,0.0,-11.044378249253125,-7.322545132491976,-9.183487992189532,33127.86263194583,777883.8656172479,281.16791973301565,0.160780381189003,14.51075231848224,14.51075231848224,0.679755939239425,-4.722117159917819,0.396890087683206,394.47099999999966,368.26300000000015,394.18925731200073,152.0,0.0,0.327866400766681,-0.443595859553222,0.443595859553222,0.327866400766681,1.103448275862069,1.7241379310344822,2.310344827586207,10.457591222469176,-0.247751623723283,-2.5727706521089752e-17,-2.655509618464158,1.210034666375598e-16,-2.56887908451764,0.25812984531149,-1.147463535693342,3.242812847253196,2.355317984562729,1864.7064912424808,43.5220613574102,40.02742035285537,14.02742035285537,24.32675625728078,20.33586831040951,7.388654714909554,4.851157186467223,4.851157186467223,3.272532460147897,3.272532460147897,2.140328609938715,2.140328609938715,-3.149999999999998,66875078514.434814,5.504804733738013,9.365287488260462,4.312663151098256,206.99212645044548,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,86.39485389791679,17.49982788472337,24.192786131542235,16.44910267404264,54.80128048859925,17.907599529641427,0.0,10.209723084138854,0.0,44.25544187632592,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,84.11238351159204,60.42418707663295,1.4118420783282,0.0,0.0,75.71,150.60677457603603,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,35.6808059825837,212.6951139823582,0.0,40.54252300820697,-0.679755939239425,-6.790700705842856,-5.291354152459624,-15.49742993606843,-22.914642511926694,-8.563753745028215,0.0,0.347826086956521,29.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,10.0,0.0,1.0,1.0,3.0,3.953100000000002,108.75970000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-isophorone,-1.06,-30.48512552,3.03897605,-30.92734374,6.862,0.0,-10.5166,-7.4776,-8.9971,4809.003392,108275.511861,104.811323,0.1422,12.163634259259258,12.163634259259258,1.574884259259259,-3.994675925925926,0.501755281786414,138.21000000000006,124.09799999999996,138.104465068,56.0,0.0,0.155678091580937,-0.294844130607402,0.294844130607402,0.155678091580937,1.8,2.6,3.2,-1.068196056824522e-16,-0.246574512124363,-1.5109066556889558e-16,-2.725297761801622,-6.804489597198149e-17,-2.641555339476235,-5.567002970727495e-17,-1.099627791604972,2.178948952686543,4.212374418182015,570.8370492662388,19.732050807568875,18.908248290463863,4.908248290463863,10.187392608830356,9.454124145231932,2.454124145231931,1.8291241452319311,1.8291241452319311,0.8520620726159651,0.8520620726159651,0.565077590769957,0.565077590769957,-0.5900000000000001,29651.137348158485,1.214447618653131,2.223844672790167,1.693077005206639,81.79446285968203,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.276888764660622,24.691879234057406,24.192786131542235,1.37075855617022,23.9851569704549,5.783244946364939,0.0,0.0,5.41499046939678,33.3015261545458,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.41499046939678,52.49214594092892,11.625176276104837,0.0,0.0,0.0,17.07,56.12493784641234,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.5673611111111,0.0,12.163634259259258,0.0,-5.617476851851851,-1.989814814814813,-1.574884259259259,-7.706273148148149,-11.342546296296296,0.0,0.6666666666666661,10.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,2.3218,41.77900000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Butabarbital,-2.39,-47.70831866362879,3.55050893210371,-48.27786555251383,1.35106072942441,0.0,-11.44384140043855,-7.893325347651564,-9.668580761229178,8803.833861550225,194950.1149855937,139.57587226605986,0.116871273755408,12.9503656462585,12.9503656462585,0.9835345804988672,-4.774189814814815,0.6791427219817271,212.2490000000001,196.12099999999995,212.116092372,84.0,0.0,0.327632161621247,-0.276813531680065,0.327632161621247,0.276813531680065,1.466666666666666,2.133333333333333,2.6,8.823844609293983e-16,-0.24924791502989,-8.58214807107713e-17,-2.717215461970903,-5.2291737045164036e-17,-2.83037855496368,-1.5429009970474552e-32,-1.130542377249493,2.5463186140655463,4.484364897112023,772.936615913291,25.386751345948127,23.119172062391502,7.119172062391505,13.29743494847109,11.401226817695626,3.50679962669571,2.491486112402,2.491486112402,1.723473999182911,1.723473999182911,0.9349663604711612,0.9349663604711612,-1.39,787652.7368888955,2.468376957409056,4.001506645563586,1.6190827270331032,111.1978308383788,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,26.928601253216417,12.266882586692455,19.19061978638308,0.0,36.39791549525496,17.845473971041084,0.0,10.619626706576751,11.308948154759856,33.3015261545458,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,11.308948154759856,52.49214594092892,0.0,2.823684156656401,0.0,0.0,75.27000000000001,73.07557498692347,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.01430394303948,121.70803665910812,0.0,37.699694468065,-1.9670691609977344,-4.702569444444445,-10.01238425925926,-2.116385582010583,-9.069985827664404,-12.789336852796678,0.0,0.7000000000000001,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,6.0,0.0,1.0,1.0,1.0,0.794899999999999,53.86040000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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-Chloroacetonitrile,-0.092,-12.7313537,4.9720076,-12.89555892,3.665,0.0,-11.748,-6.776,-9.262,757.799133,22870.012083,41.799399,0.0197,7.645833333333334,7.645833333333334,1.202932098765432,-2.180555555555555,0.389918834414146,75.49799999999999,73.482,74.987576744,22.0,0.0,0.109469805302872,-0.197007839415953,0.197007839415953,0.109469805302872,2.5,2.75,2.75,12.932412205909351,-0.163742115775806,-3.469446951953614e-18,-1.9734867087163,0.36778601533154,-2.060604110814418,2.607370832464578,-0.657597093814277,1.351644115153392,3.55273435451576,78.52932501298082,5.207106781186548,3.825178068509185,2.581107014527639,2.560660171779821,1.662589034254592,1.04055350726382,0.206294517127296,0.395276753631909,0.042257712736425,0.126773138209277,0.0,0.0,-0.22,12.16479703638053,1.278573204250625,2.779999999999999,1.779999999999998,32.60998005091217,0.0,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,11.600939890232516,0.0,0.0,0.0,8.810738425132714,2.74151711234044,11.600939890232516,5.261891554738487,0.0,0.0,0.0,5.832106723373709,0.0,0.0,6.069221312792274,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,11.33111286753076,2.74151711234044,0.0,0.0,0.0,0.0,23.79,5.832106723373709,0.0,0.0,0.0,0.0,0.0,6.069221312792274,0.0,0.0,11.600939890232516,8.003408667078928,12.503086419753084,4.689814814814814,0.0,7.645833333333334,0.0,-2.180555555555555,1.202932098765432,0.0,0.0,0.0,0.5,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.7487800000000001,16.333,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Trichloronate,-5.752,-55.20403948165095,2.950524155624753,-55.72548458283877,7.683205955092446,0.0,-10.339179976883283,-7.388705594200329,-8.863970626082125,16904.19636413471,544583.8071920865,205.2433264952413,0.201868696572667,7.906793863378686,7.906793863378686,0.458435452884857,-5.112714947089946,0.5313527974205611,333.6039999999998,321.50800000000004,331.9361202940003,96.0,0.0,0.237380928944306,-0.441775802794169,0.441775802794169,0.237380928944306,1.352941176470588,2.058823529411764,2.705882352941176,11.228758323569124,-0.249059996928016,1.5314865480806872e-16,-2.510134101960574,3.9115601421935314e-17,-2.44809380226256,2.598517039968821,-1.053261662322804,2.52210296830545,3.770943340003117,826.7936252314518,23.378315177510853,19.80585188591923,11.784562495902236,12.605659808191811,9.746524355232848,7.518521599781154,2.414978588574344,6.574713078532324,1.3490451207477911,4.028371805549699,0.724854125565567,2.243563191749915,0.499999999999999,414961.60137529566,5.474719908072393,6.604123281965848,4.27100646352724,138.1809645638416,9.047494323423637,5.749511833283905,0.0,6.491672436018892,0.0,0.0,0.0,0.0,0.0,0.0,41.65471178799323,24.70116691359762,23.122500462896344,27.109919408821145,25.49659699746627,53.10134819535509,0.0,0.0,0.0,13.70378423459136,12.67299854878758,27.15273735655057,0.0,5.749511833283905,4.5237471617118175,0.0,5.749511833283905,41.29449210671644,12.67299854878758,16.330603250350464,0.0,30.152886908633995,12.08483741532659,15.067899941223978,0.0,0.0,18.46,65.7707044092323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5237471617118175,67.58252559509067,100.02675091719637,22.289211896169714,0.0,-1.7325975922776502,0.0,-0.8991973733938011,-1.481075719639707,-3.599201428256489,-15.798335144242886,0.0,0.4,17.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,7.0,7.0,0.0,0.0,0.0,1.0,5.391500000000002,78.55200000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethisterone,-5.66,-67.37791037,2.92286212,-68.36551162,8.525,0.0,-10.4603,-7.5375,-8.9989,23245.408033,535039.291391,228.169601,0.2173,13.230113184370696,13.230113184370696,1.130272744364555,-5.399965513983375,0.689207413603227,312.45299999999946,284.229,312.2089301360008,124.0,0.0,0.212212689317775,-0.377033869896824,0.377033869896824,0.212212689317775,1.434782608695652,2.347826086956522,3.130434782608696,-4.682078690412791e-17,-0.245986744857608,-1.8795338484660327e-16,-2.944474755654226,-1.731699329971204e-16,-2.875917141157704,-1.914327760813011e-17,-1.143065440250221,3.020585590224253,2.69457016395217,1691.0234445428891,40.85337115112852,39.316496580927726,11.316496580927726,22.05871295239,20.316496580927726,6.408248290463863,5.260310363079829,5.260310363079829,3.98221725415588,3.98221725415588,2.678608627077939,2.678608627077939,-1.07,6973737227.503292,3.429045915046158,4.728616582928779,1.8351055445953144,178.7059911763855,5.108808191107212,6.971809367153908,5.783244946364939,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,6.399401534821945,25.19732308351627,73.75940958082724,46.05687927498169,1.37075855617022,46.91382639177501,5.783244946364939,1.431199657232634,0.0,28.5118539948828,70.28823425621007,0.0,11.625176276104837,0.0,12.319835853677588,0.0,0.0,0.0,0.0,17.924303605688475,4.794537184071822,40.83168984856039,101.6976644618222,11.625176276104837,0.0,0.0,0.0,37.3,116.20850947356269,14.389847077263362,0.0,0.0,0.0,6.399401534821945,5.920434318855644,0.0,0.0,5.108808191107212,28.84637078063703,246.8099815534849,0.0,13.230113184370696,4.330421087984217,-17.03120367745864,-17.083167661896923,-2.217108250203714,-37.890286800549504,-9.648749435731087,0.0,0.7619047619047611,23.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,3.0,0.0,3.0,4.0,3.882600000000002,90.49280000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pyridazine,1.1,-16.40009717,2.18126483,-16.64928782,4.462,0.0,-9.8115,-7.6302,-8.7208,1363.57121,32615.934064,58.583543,0.2947,6.987407407407407,6.987407407407407,0.347222222222222,-0.360185185185185,0.452557143097993,80.08999999999997,76.05799999999999,80.037448128,30.0,0.0,0.085981409414104,-0.159175832249641,0.159175832249641,0.085981409414104,1.166666666666666,1.666666666666666,2.166666666666666,11.446626921625018,-0.092673028282577,0.360010447602731,-2.035473896266206,0.284344308086083,-1.972069060448067,2.393954493660315,-0.42672876746254,1.932160172888298,3.342153807770512,234.6796583765568,7.723614639131598,6.894427190999916,2.894427190999915,4.625897657686229,3.397213595499957,1.3972135954999572,0.673606797749978,0.673606797749978,0.324303398874989,0.324303398874989,0.155901699437494,0.155901699437494,-0.92,171.96225538705855,1.025681072793961,1.499802839605679,0.5163568727137451,41.45903465046597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.197363616602075,0.0,0.0,12.08483741532659,12.345790421629522,5.483034224680881,5.483034224680881,0.0,0.0,10.197363616602075,0.0,0.0,0.0,24.43062783695612,0.0,0.0,0.0,0.0,0.0,0.0,10.197363616602075,0.0,0.0,5.483034224680881,24.43062783695612,0.0,0.0,0.0,25.78,0.0,0.0,0.0,24.43062783695612,0.0,0.0,0.0,0.0,0.0,10.197363616602075,5.483034224680881,27.76,0.0,0.0,6.321481481481482,0.0,0.0,-0.6944444444444441,-0.7203703703703701,0.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.476599999999999,22.032,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,3,5-Tetrachlorobenzene",-4.63,-32.07810211,3.80351354,-32.34253599,1.456,0.0,-11.1473,-7.3438,-9.2456,5521.14733,192581.749789,117.226748,0.1014,7.295432098765432,7.295432098765432,0.002098765432098,-0.168765432098765,0.44741511729822,215.894,213.878,213.891060784,54.0,0.0,0.077903066037367,-0.084231472884839,0.084231472884839,0.077903066037367,1.0,1.4,1.8,35.49454743694388,-0.082905708219522,1.487469676960104,-2.090295020972791,1.7816921212199732,-1.862250503822628,6.258701292641467,-0.319337158296066,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,6.511857892036909,7.535573676110726,5.464101615137755,3.255928946018454,3.767786838055363,1.5059289460184542,3.017786838055364,0.824393044437798,2.151750561884824,0.430053665076042,1.236589566656698,0.379999999999999,416.3143647971509,5.958840226432232,3.185466950118093,1.7010964859316502,81.45440902735926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,12.08483741532659,5.022633313741326,17.809417053564417,2.74151711234044,46.40375956093006,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,2.74151711234044,12.08483741532659,20.090533254965305,0.0,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,0.0,49.14527667327051,14.590864197530864,22.33234567901234,0.0,-0.141234567901232,0.0,0.0,-0.33753086419753,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,4.3002,46.482000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diosgenin,-7.32,-91.54400154220336,4.949712824762889,-92.71547103618296,3.311035726908239,0.0,-10.141292967919004,-5.191568876142096,-7.66648092203055,41669.73742017334,925418.9467294284,301.6691503335114,0.022589625380698,10.35995807350718,10.35995807350718,2.839569083997746,-6.046232284580502,0.5313506426697431,414.62999999999937,372.29400000000015,414.3133952040012,168.0,0.0,0.210460723303677,-0.39279668639339,0.39279668639339,0.210460723303677,1.2,2.166666666666666,3.0,-4.909177204046348e-16,-0.246659570421573,-3.806462062543312e-16,-2.937601054081368,-3.5935104464657293e-16,-2.900089367509976,-1.192253197066282e-16,-1.145392120373982,3.257317474692183,2.118969426846915,2411.8583757839856,57.7760208819389,56.72474487139159,14.72474487139159,30.75158274046032,29.428869016623523,8.520620726159658,6.9976827987756245,6.9976827987756245,5.136256356518337,5.136256356518337,3.633678765748378,3.633678765748378,-0.38,40416854485953.625,4.13275840437007,6.576131212394556,2.669865168589599,241.6199115251668,14.58253409870731,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,39.03274474528755,91.76213579221027,58.57976662210061,33.91538200099149,70.78363490168638,0.0,1.431199657232634,0.0,39.82080214964265,109.08396468894708,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,37.419065199056085,9.473725907600098,39.82080214964265,140.964993384126,11.625176276104837,0.0,0.0,0.0,38.69,167.0889283576109,23.302895454893736,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,43.80313091291804,392.3960594907821,0.0,0.0,3.996396811721642,-20.11795502228848,-22.3676562034875,-3.049763720334833,-70.25591424238665,-25.51783378067292,0.0,0.925925925925925,30.0,1.0,3.0,4.0,2.0,6.0,0.0,0.0,0.0,3.0,1.0,3.0,5.0,3.0,2.0,5.0,6.0,5.508800000000006,117.9988000000001,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Aminophenol,-0.72,-23.39661191,3.93587407,-23.75336667,3.488,0.0,-9.6712,-5.7353000000000005,-7.7033,2621.288114,62499.395529,81.20843,0.0571,7.371574074074074,7.371574074074074,0.012175925925925,-0.580324074074073,0.384966755835593,109.12799999999994,102.07199999999996,109.052763844,42.0,0.0,0.293210922902859,-0.505796164218099,0.505796164218099,0.293210922902859,1.75,2.625,3.375,10.346873662812436,-0.140278272610556,-1.110223024625157e-16,-2.250381608692858,2.422922973366326e-16,-2.359797258800464,1.19281534561934,-0.7495630332395231,2.189369290352048,3.621618043132939,393.8021791353664,11.748558665513928,10.85546188596382,3.855461885963821,6.9127900201215,5.23040642444569,1.92773094298191,1.17773094298191,1.17773094298191,0.634509017949719,0.634509017949719,0.294432735745477,0.294432735745477,-1.18,1681.4356149903729,1.20952335276168,1.738120536196337,0.7293748574130681,57.6031045924843,10.828525166833488,5.749511833283905,2.823684156656401,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,12.08483741532659,12.08483741532659,0.0,11.17042049936444,13.415526572444492,5.687386274683562,1.431199657232634,0.0,0.0,0.0,5.719716975726273,24.16967483065318,0.0,5.749511833283905,5.719716975726273,5.687386274683562,5.749511833283905,0.0,6.540007848339846,0.0,0.0,5.483034224680881,24.16967483065318,2.823684156656401,0.0,0.0,46.25,35.606572938620644,0.0,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,5.108808191107212,9.737918038569916,49.81643518518519,0.0,0.0,4.011574074074073,-0.50199074074074,-0.5361111111111101,-2.289907407407406,0.0,0.0,0.0,0.0,8.0,3.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,1.0,0.974399999999999,32.5192,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl nonanoate,-3.8,-42.94353683297291,4.729505810410011,-43.49331888055897,2.917200143815005,0.0,-11.19673808565669,-6.467203526045752,-8.831986649731562,8838.531056454498,187825.9843811912,139.18650193076735,0.032000527924591,12.16614160017772,12.16614160017772,2.676210356827917,-4.641975977891158,0.429220803409373,186.2950000000002,164.11899999999997,186.161979944,78.0,0.0,0.305267425658985,-0.465969207879449,0.465969207879449,0.305267425658985,1.23076923076923,2.0,2.769230769230769,-3.2593839407804837e-16,-0.24918431855444,-3.092697760267347e-16,-2.696547358731068,-1.875132237658204e-16,-2.562748101123914,-2.772984745767363e-16,-1.159245641667093,2.575590449089804,6.779217734036211,799.2000636907308,29.284457050376176,28.316496580927726,6.316496580927726,14.627827084841575,13.862372435695796,2.862372435695794,1.3665816237971962,1.3665816237971962,0.6207908118985981,0.6207908118985981,0.279145405949299,0.279145405949299,-0.53,2269432.587996948,1.464474670582015,9.557183958151702,9.383611364256268,112.57309050503808,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,38.716516623942574,13.22481701862506,33.788096024733775,9.300502355256729,39.68808837361672,5.969305287951849,0.0,0.0,0.0,58.314258543897004,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,88.47094677964179,0.0,0.0,0.0,0.0,26.3,70.84254907476515,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,30.156688235744834,168.27985595564337,0.0,12.16614160017772,0.0,0.0,-2.676210356827917,0.0,-31.505428215037945,-11.597692317288594,0.0,0.9090909090909092,13.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,10.0,0.0,0.0,0.0,0.0,3.3001000000000023,54.62600000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-metalaxyl,-1.601,-62.066100621242015,4.069642841001267,-62.853469541330455,7.0688763008836,0.0,-10.71402423449732,-6.644363154349422,-8.679146348207,16197.06647136889,368098.2555460204,193.8620942125973,0.086692932071308,13.593253495842776,13.593253495842776,1.029027777777778,-4.646469671201818,0.771791530702693,279.3359999999996,258.16799999999995,279.14705815200057,110.0,0.0,0.32817794243626,-0.467478567292145,0.467478567292145,0.32817794243626,1.45,2.2,2.75,1.5367552937228772e-15,-0.246595655367917,-1.2029816979742048e-16,-2.5329646988293373,-7.648902080200141e-17,-2.678308815301368,7.984072379321274e-17,-0.9876500062202372,2.654328890675423,4.717517520164533,1149.1728365593094,33.11036598507973,30.580206757355413,9.58020675735541,17.715702147832545,15.145565264641526,4.645565264641526,3.056420052946571,3.056420052946571,1.923299002984011,1.923299002984011,1.167075425177361,1.167075425177361,-1.879999999999999,45489187.78556827,3.470308003061213,7.050088441721775,3.35960302457467,148.5302309818951,9.473725907600098,12.576877711265931,0.0,0.0,5.9071797293515065,5.969305287951849,9.6944469149223,4.794537184071822,0.0,0.0,18.127256122989884,31.68257933528103,19.37477946441457,29.174441407608786,47.84872995531839,17.563871291986917,0.0,0.0,0.0,26.573568820236684,25.534799891531943,29.25415910638388,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,38.52926764633446,19.06280027574374,13.70378423459136,46.76472478026432,18.127256122989884,0.0,0.0,0.0,55.84,98.92639911013944,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,28.78592967957461,168.80794757023182,0.0,25.57165670666414,0.0,-5.497158919123204,-5.494165721844291,-9.183463981271524,0.0,-16.417207105064257,-7.704275216259349,0.466666666666666,20.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,5.0,10.0,0.0,0.0,0.0,1.0,1.844339999999999,76.75600000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propoxur,-2.05,-46.37065110117573,4.093825507735572,-46.9751622073876,3.110708877150735,0.0,-10.421580270488631,-6.327736126472585,-8.374658316917328,9015.665549824387,206199.0550529636,145.67580615565765,0.056050956910261,11.909385629251702,11.909385629251702,0.6532452286470151,-3.759860756802721,0.8296418352028071,209.2450000000001,194.125,209.10519334,82.0,0.0,0.411971485506077,-0.487095301462658,0.487095301462658,0.411971485506077,1.6,2.333333333333333,3.0,5.0628329076679676e-15,-0.2475651290075,2.046741140787619e-18,-2.515339919203453,-7.167172431062657e-17,-2.572243659328025,6.506526128278887e-16,-1.084100391351019,2.565653552119956,3.7222904982326863,813.3279941115518,24.0330157158901,22.171958466891542,7.171958466891548,13.164408345050768,10.915047917159574,3.4678343216596152,2.069207498971104,2.069207498971104,1.105574335789453,1.105574335789453,0.645484870869376,0.645484870869376,-1.709999999999999,721913.3338813044,2.508203975114583,5.240223135362097,3.49718153871457,110.32720256890106,14.783539260888476,0.0,12.910865744896013,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,12.08483741532659,25.78862164991795,19.312653905814223,12.933810807801088,34.8707249563832,6.093240070938415,0.0,5.309813353288376,0.0,19.783802261541343,6.975826900282246,24.16967483065318,0.0,11.49902366656781,14.783539260888476,4.794537184071822,11.49902366656781,0.0,19.14908499817065,0.0,0.0,32.894404020974434,24.16967483065318,1.4118420783282,0.0,0.0,47.56,73.83138108327137,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,25.33932481851133,119.8929188318846,0.0,11.909385629251702,-0.6532452286470151,0.0,-2.631327003023431,-4.447443822436383,-5.729093561035526,-10.674528179327286,0.0,0.363636363636363,15.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,6.0,0.0,0.0,0.0,1.0,2.192,57.28970000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chlorobutane,-1.96,-17.714472856971092,6.824130555416133,-17.913660768287436,2.886309539583695,0.0,-11.21229412530198,-4.388209370810863,-7.800235186675328,1799.8046222874225,45740.86714712656,63.48200212407902,0.002266877237812,7.103973765432099,7.103973765432099,3.189236111111111,-3.312692901234568,0.434375602450297,92.56899999999996,83.497,92.039277968,32.0,0.0,0.046868993485381,-0.123321419913723,0.123321419913723,0.046868993485381,2.6,3.4,3.6,-3.09315887991924e-15,-0.248928005963501,-0.061881506984769,-2.552254140895458,-1.0879697103956288e-16,-2.492407194147904,-7.920617940824591e-17,-1.0951279967250631,1.809679883552856,5.300082077607573,185.83229392178728,12.0,11.377964473009229,3.133893419027681,5.75,5.438982236504613,1.31694670951384,0.438982236504613,0.8169467095138401,0.109745559126153,0.20423667737846,0.0,0.0,0.29,334.79077845727846,0.5512140698806111,2.523100233100233,4.289999999999999,50.78207809941139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,6.851892117295679,13.22481701862506,17.68996651293939,0.0,12.33682700553198,11.600939890232516,0.0,0.0,0.0,25.42984864332815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.35313950740741,0.0,0.0,32.41353614145272,0.0,0.0,0.0,0.0,0.0,25.42984864332815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,61.930084876543205,5.157800925925925,0.0,-3.189236111111111,0.0,0.0,0.0,-3.312692901234568,-6.474845679012347,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,2.0237,25.605999999999987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Napthol,-2.28,-29.55620962,3.0867772,-30.07014376,2.179,0.0,-10.0579,-6.9711,-8.5145,4860.328163,121503.876934,112.204338,0.1376,7.785416666666666,7.785416666666666,0.206666666666666,-0.543953136810279,0.602016070003741,144.17300000000006,136.10899999999998,144.057514876,54.0,0.0,0.293092615841452,-0.507943524733119,0.507943524733119,0.293092615841452,1.09090909090909,1.9090909090909087,2.727272727272727,11.00708709125517,-0.09270430463117,0.313640104734543,-2.222415647456188,0.423241180081952,-2.005562029379988,2.533745347245468,-0.7506686096492381,2.382474722678209,3.177052230002994,696.4598475486209,14.480609473082806,13.408248290463863,5.408248290463863,8.82347362264446,6.862372435695795,2.954124145231931,1.9541241452319311,1.9541241452319311,1.227062072615965,1.227062072615965,0.7640465544619741,0.7640465544619741,-1.5,14826.140199226498,2.005478451424397,2.274078478002378,1.049306062819576,76.23373566289789,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,30.21209353831648,22.857285844256182,0.0,9.59530989319154,14.704118084298752,10.772448428929591,1.431199657232634,0.0,0.0,0.0,0.0,42.29693095364306,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,0.0,9.59530989319154,42.29693095364306,0.0,10.772448428929591,0.0,20.23,48.04644278692697,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,60.47438137755101,0.0,0.0,3.711688161375662,0.0,-0.497656840513983,-3.521746031746029,0.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,2.0,2.5454,45.61280000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Oxadiazon,-5.696,-68.53086751,3.22535192,-69.30598992,3.827,0.0,-10.6266,-7.4012,-9.0139,20467.184885,522601.905625,218.325115,0.15,12.772461222915084,12.772461222915084,0.101684775762156,-3.911406460068978,0.8358648826521231,345.2259999999998,327.0820000000001,344.0694477960005,120.0,0.0,0.441526839030444,-0.489368809996897,0.489368809996897,0.441526839030444,1.409090909090909,2.136363636363636,2.772727272727273,10.990994782373017,-0.249194838112172,6.676620326538658e-17,-2.5882319635715643,1.623789060277877e-16,-2.549768095218111,1.41274556198345,-1.095286868197449,3.050884297765193,3.038198402382079,1297.5917918232417,31.81747276626628,28.37510100840996,11.886958900446867,17.4868879901222,14.269405592418822,6.025334538437277,3.8218071889068623,4.577736134925317,2.143153385514736,2.68278495897786,1.318743905856138,1.7692132827457652,-1.46,60930992.027098574,5.016215988163322,5.970598980418009,3.4705748809425,163.62621119364172,9.154013890853395,5.749511833283905,0.0,5.890723922025908,0.0,5.756062822229453,0.0,4.794537184071822,4.6818029351451855,5.098681808301038,43.75755613235207,19.74620294225465,32.01878751961337,25.924946597626864,33.82766790191735,23.20187978046503,0.0,9.780484743446223,0.0,45.75446908282516,0.0,38.57142797113643,0.0,11.436898107967467,10.492925776029502,0.0,5.749511833283905,23.20187978046503,15.86050277039621,5.41499046939678,0.0,64.82383851956831,21.29652553645176,10.045266627482652,5.687386274683562,0.0,57.26,90.96825797785722,4.794537184071822,0.0,4.6818029351451855,0.0,0.0,0.0,0.0,0.0,9.515832745354384,52.61239674532909,148.10499784833843,11.979789756669335,12.772461222915084,1.457714671516755,-4.9995015062426535,-4.736844372008064,-2.311786619740489,-3.7957752277334302,-19.165500218159405,0.0,0.466666666666666,22.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,2.0,5.0,0.0,7.0,5.0,0.0,0.0,0.0,2.0,4.217000000000003,86.58400000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Hexyne ,-2.36,-17.877084482175626,6.863745548797901,-18.227805385128647,0.8284438101428651,0.0,-10.802303190750898,-3.938537777958336,-7.370396063719051,2085.698866530866,46742.00734980588,69.51213637756909,0.0028,7.261458333333334,7.261458333333334,1.372285997732426,-3.409375,0.351804381702329,82.14599999999994,72.06599999999999,82.07825032,34.0,0.0,0.123824756515923,-0.120109317168075,0.123824756515923,0.120109317168075,2.333333333333333,3.333333333333333,4.0,-9.951895873417196e-16,-0.247607928128079,-0.058619677536636,-2.56686924022576,-1.289228124183575e-16,-2.429989700342392,-2.5351318535079153e-16,-1.122545903061337,2.005243723670582,5.583773441038952,312.42651841364005,13.414213562373096,13.0,3.0,6.810660171779822,6.25,1.25,0.5,0.5,0.1875,0.1875,0.0625,0.0625,-0.44,1026.684786519338,0.545358048544861,4.559999999999998,3.559999999999998,53.612891993350026,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,13.22481701862506,6.372924901329379,18.70975190686136,0.0,13.7075855617022,0.0,0.0,0.0,0.0,25.970666821283817,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,39.67825238298603,0.0,0.0,0.0,0.0,0.0,25.970666821283817,0.0,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,13.7075855617022,70.2622307256236,0.0,0.0,0.0,0.0,1.525347222222222,0.0,-8.461741780045353,-3.325836167800454,0.0,0.6666666666666661,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.8098,28.357999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Nonyne ,-4.24,-27.3695734549851,6.849887375500179,-27.86019419181094,0.8313930043524761,0.0,-10.77525191629373,-3.925341462351823,-7.350285646387607,4793.286936644937,105391.23093991444,104.467463339975,0.003161562331354,7.663194444444445,7.663194444444445,1.268926563681027,-4.140419501133788,0.39019891272718,124.2269999999999,108.09899999999998,124.125200512,52.0,0.0,0.123824756521083,-0.12010931578969,0.123824756521083,0.12010931578969,1.555555555555555,2.444444444444444,3.222222222222222,-8.784106628571134e-16,-0.247674762832895,-0.058619556562306,-2.678305657435958,-3.484642003632936e-16,-2.530319589114188,-3.4763563962421917e-16,-1.154306521959692,2.354440076936957,6.527118385281662,554.3800271016626,20.914213562373096,20.5,4.5,10.56066017177982,10.0,2.0,0.875,0.875,0.375,0.375,0.15625,0.15625,-0.44,43430.00165917912,0.8813872899017351,7.560000000000003,7.560000000000003,81.13754133754665,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,32.3435917226132,6.372924901329379,26.93430324388268,0.0,21.93213689872352,0.0,0.0,0.0,0.0,45.08944152527195,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,67.0215784239955,0.0,0.0,0.0,0.0,0.0,45.08944152527195,0.0,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,21.93213689872352,118.34517865016376,0.0,0.0,0.0,0.0,1.401796934051398,0.0,-22.28134684429328,-3.715628739921896,0.0,0.777777777777777,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,2.980100000000002,42.20900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chlorotoluene,-3.52,-23.106652,4.443355,-23.45999179,2.167,0.0,-10.7196,-6.2762,-8.4979,3292.273596,89984.866061,91.206308,0.0431,7.39400462962963,7.39400462962963,0.443518518518517,-2.64537037037037,0.501501666006764,126.58599999999996,119.53,126.023627904,42.0,0.0,0.063850444135271,-0.084052993552296,0.084052993552296,0.063850444135271,1.625,2.375,3.125,10.305418386056996,-0.243472688742223,-6.899942631259511e-17,-2.2701409886852,8.888896338376535e-17,-2.12839357625856,1.88704697004451,-0.9449618011967692,2.094639700632517,3.680735719882674,379.775331807026,11.964101615137752,10.877964473009229,4.633893419027681,6.675426480542942,5.438982236504613,2.31694670951384,1.188982236504613,1.56694670951384,0.6417366773784601,0.92521003213538,0.297245559126153,0.39173667737846,-0.49,1235.837423373185,1.511705138356066,2.185360818928771,1.014610261986002,63.93440496194995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.7281960132224,18.45776231665597,9.134908982251988,5.483034224680881,9.59530989319154,11.600939890232516,0.0,0.0,0.0,6.851892117295679,0.0,34.7557596360915,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,6.851892117295679,15.158761384888534,24.16967483065318,5.022633313741326,0.0,0.0,0.0,41.60765175338717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,50.64425154320988,5.589560185185184,0.0,-0.443518518518517,-0.532253086419752,0.0,-2.251558641975308,0.0,-2.64537037037037,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.64842,36.189,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diisopropyl ether ,-1.1,-24.05843197,10.72354803,-24.36494484,1.379,0.0,-10.6215,0.102,-5.2597,2900.547657,59840.944561,79.61056,0.0,7.471875,7.471875,3.707291666666666,-3.884375000000002,0.516441130242223,102.17699999999994,88.065,102.104465068,44.0,0.0,0.059751910708122,-0.376143675945813,0.376143675945813,0.059751910708122,1.2857142857142851,1.714285714285714,2.0,-1.1912243594931402e-15,-0.249141064531124,-0.122507831989,-2.615946047979077,-0.022834280770785,-2.612591056847763,-3.111649978212771e-16,-1.123258183362741,2.092050081035124,6.154787845104639,302.8863710044552,17.707106781186546,17.408248290463863,3.408248290463863,8.707106781186548,8.408248290463863,1.4082482904638631,0.760310363079828,0.760310363079828,0.204124145231931,0.204124145231931,0.102062072615965,0.102062072615965,-0.04,6025.104233381158,0.6205555800980711,3.026851631655436,5.960000000000001,65.34709383166889,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.40756846918272,16.44910267404264,14.901553166240417,23.927482740183127,0.0,0.0,0.0,0.0,39.567604523082686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.160036053899976,4.736862953800049,0.0,46.59818825556583,0.0,0.0,0.0,0.0,9.23,39.567604523082686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.59791666666668,0.0,0.0,0.0,0.0,0.0,0.0,-7.768750000000002,-14.82916666666667,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,1.819799999999999,31.35699999999997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dapsone,-3.094,-49.03461795530315,3.44098094371538,-49.77017109338821,12.79816205513898,0.0,-9.96419461704958,-6.523211389189838,-8.243703003119709,12461.324275153002,325369.7465416151,177.92862601322346,0.159100623288996,13.060285336356763,13.060285336356763,0.223539199630469,-5.148518518518514,0.7916266736810941,248.30700000000007,236.211,248.061948624,88.0,0.0,0.206091805496755,-0.398727729348294,0.398727729348294,0.206091805496755,0.8235294117647051,1.176470588235294,1.470588235294117,11.282955509410447,-0.141923251988884,0.012662831279544,-2.283749850745759,0.159900072170209,-2.372501308192149,2.358261076020328,-0.6233546329295251,2.5763157775694028,3.005314415119187,979.3295748879332,22.582903768654763,20.119172062391502,8.935668643319232,13.172220166131805,9.977649601296989,5.671958466891547,2.858898673657097,4.682268829971376,1.715188421547175,3.198351669141567,0.9596562833895532,1.9053620524186807,-2.01,942931.5745904016,3.744822736288326,4.101809822106994,2.236161413591126,116.8855496323401,11.439433951452546,0.0,5.647368313312802,9.837253136417502,0.0,0.0,0.0,8.417796984328938,0.0,0.0,0.0,48.33934966130636,11.374772549367124,20.757035400397307,25.03123374700349,21.212025685784624,0.0,0.0,0.0,9.79096695103555,11.439433951452546,48.33934966130636,0.0,0.0,11.439433951452546,11.374772549367124,0.0,0.0,8.417796984328938,9.837253136417502,0.0,10.96606844936176,58.13031661234191,5.647368313312802,0.0,0.0,86.18,79.34234229812654,8.417796984328938,0.0,11.439433951452546,0.0,0.0,0.0,0.0,0.0,0.0,16.613436762674564,117.3897853040818,0.0,-2.499531368102796,0.0,-2.099102512446669,0.0,-8.725966238347189,0.0,0.0,-5.148518518518514,0.0,17.0,4.0,4.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,2.0,5.0,4.0,0.0,0.0,0.0,2.0,1.6838000000000002,67.16060000000002,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl hydrazine,1.34,-10.99521894,9.81617351,-11.11407586,2.23,0.0,-9.9008,-0.0846,-4.9927,539.786829,10462.667259,34.967847,0.0001,6.5,6.5,0.229166666666666,-2.718749999999999,0.273315036116973,46.073000000000015,40.025,46.05309819199999,20.0,0.0,0.140566735751756,-0.271721759229951,0.271721759229951,0.140566735751756,3.333333333333333,4.333333333333333,4.333333333333333,-0.069018254917654,-0.243946615733105,-0.7678209240201741,-2.374394705705179,-0.931439346099546,-2.7507410709158453,-0.333502857872696,-0.992743661496282,1.615171310247296,3.877604668586773,85.5488750216347,7.654700538379251,7.394427190999916,1.394427190999915,3.854059275497023,3.265247584249852,0.423606797749978,0.099999999999999,0.099999999999999,0.0,0.0,0.0,0.0,-0.08,50.0703106176662,0.171606978879706,1.919999999999999,1.920000000000003,28.20313282640717,0.0,4.235526234984602,0.0,0.0,0.0,0.0,11.247535915222755,0.0,0.0,0.0,0.0,6.975826900282246,4.11227566851066,0.0,8.347801903495263,0.0,0.0,5.418816146392429,5.828719768830327,0.0,6.975826900282246,0.0,0.0,0.0,11.247535915222755,0.0,0.0,0.0,6.975826900282246,0.0,0.0,4.11227566851066,0.0,4.235526234984602,0.0,0.0,38.05,6.975826900282246,0.0,0.0,11.247535915222755,0.0,0.0,0.0,0.0,0.0,0.0,8.347801903495263,38.51041666666667,0.0,0.0,0.0,-0.229166666666666,-0.3125,0.0,0.0,-2.718749999999999,0.0,1.0,3.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,-0.9205,13.2471,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Hypoxanthine,-2.296,-28.55754635,3.38624441,-28.91986839,1.402,0.0,-10.6616,-7.2753,-8.9684,2993.936934,71528.744241,84.720106,0.1278,11.334537037037038,11.334537037037038,0.149537037037036,-0.8740740740740741,0.5192368565638921,136.11400000000003,132.082,136.038510748,50.0,0.0,0.276257998722356,-0.338674824204365,0.338674824204365,0.276257998722356,1.5,2.2,3.0,14.120883960772067,-0.084896308067417,0.796579466826515,-2.024369476482663,0.776892714770262,-2.205694202631209,3.558559450114909,-0.489020038472178,2.391108061230241,3.070179079784731,573.0958184381703,10.455665446700475,8.697102672463695,4.697102672463695,6.519744507803583,4.387405718231679,2.492978527231763,1.6245797554083992,1.6245797554083992,1.039531724725469,1.039531724725469,0.617451642917577,0.617451642917577,-1.65,1666.6023186774778,2.531037747759121,1.66292345242604,0.539770508356287,60.878689380277706,9.954006540458504,2.74151711234044,13.987562095040392,0.0,5.559266895052008,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,0.0,0.0,12.606743427932454,5.565201268996842,11.16387793838399,0.0,19.921963582352923,0.0,0.0,0.0,22.960547507056283,0.0,0.0,5.559266895052008,0.0,0.0,0.0,19.921963582352923,0.0,0.0,2.74151711234044,17.40128061200428,2.823684156656401,11.16387793838399,0.0,74.43,18.166010322984462,4.794537184071822,0.0,16.140881208613244,4.977003270229252,0.0,0.0,0.0,0.0,9.967957041894415,5.565201268996842,28.599629629629625,0.0,19.038055555555555,0.0,-1.286574074074073,0.0,0.0,-1.017777777777777,0.0,0.0,0.0,10.0,2.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,3.0,2.0,5.0,0.0,0.0,0.0,0.0,2.0,-0.3538,34.5094,0.0,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-6-hydroxyquinoline,-2.16,-29.830942991143385,2.526963273696703,-30.31399370418168,3.110869401716654,0.0,-9.982526751650392,-7.455586783622834,-8.719084872731495,4529.893440365099,112633.17995361084,107.58694755569913,0.242158121081102,7.732083333333333,7.732083333333333,0.153472222222222,-0.493953136810279,0.6141033567827171,145.16100000000006,138.105,145.052763844,54.0,0.0,0.293092637873507,-0.50794155334289,0.50794155334289,0.293092637873507,1.454545454545454,2.454545454545454,3.363636363636363,11.22953563198501,-0.09131347581789,0.456549903645922,-2.188291300184708,0.517776847984886,-2.004215380524895,2.584039278691963,-0.750666888621157,2.332404026238877,3.083073414970928,657.631814067007,13.610365985079728,12.35546188596382,5.355461885963821,8.395953267715894,6.309586031195753,2.901337740731889,1.901337740731889,1.901337740731889,1.180873968678429,1.180873968678429,0.7310550516494481,0.7310550516494481,-1.569999999999999,9607.172184077936,2.205830146255047,2.234974333040861,1.02612164813026,74.0484131436766,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,24.16967483065318,11.559119425279556,13.74125205463758,13.333359528128533,10.902924932081056,1.431199657232634,4.983978520947208,0.0,0.0,0.0,36.38498874913124,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,11.523986369287057,0.0,0.0,8.224551337021321,36.38498874913124,0.0,10.902924932081056,0.0,33.120000000000005,42.134500582415136,0.0,0.0,10.902924932081056,0.0,0.0,0.0,0.0,0.0,10.09278671205442,9.655750994253957,52.25007676681784,0.0,3.64751700680272,3.972115221088435,-0.169629629629629,-0.458397581254723,-2.254961262282689,-0.486720521541949,0.0,0.0,0.0,11.0,1.0,2.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,1.0,2.0,1.0,0.0,0.0,0.0,2.0,1.940399999999999,43.40780000000002,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fluorobenzene,-1.8,-20.11349128,4.74041843,-20.42323719,2.986,0.0,-11.1994,-6.459,-8.8292,1811.199171,44423.26842,67.841648,0.0312,12.734074074074076,12.734074074074076,0.577407407407407,-1.207407407407407,0.461840330291461,96.10399999999996,91.06399999999998,96.03752838,36.0,0.0,0.122707240349372,-0.20701252212638,0.20701252212638,0.122707240349372,1.2857142857142851,1.8571428571428568,2.428571428571428,11.21054228577826,-0.093496450609031,0.443776783968924,-2.129599148765979,0.544510606901296,-1.988157817093922,2.216760273923523,-0.437496894406702,2.081571823985754,3.603567451474547,230.2032247724076,9.464101615137752,8.377964473009227,3.377964473009227,5.464101615137755,4.188982236504613,1.688982236504613,0.9389822365046132,0.9389822365046132,0.469491118252306,0.469491118252306,0.234745559126153,0.234745559126153,-0.8500000000000001,416.3143647971509,1.312018138309638,1.7349674800723751,0.9995769964301432,48.62179102326228,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,18.127256122989884,12.08483741532659,0.0,6.853792780851101,11.24420782852592,0.0,0.0,0.0,0.0,0.0,0.0,36.02931437936237,0.0,0.0,0.0,4.39041504767482,0.0,0.0,0.0,0.0,5.817220841045895,6.853792780851101,30.21209353831648,0.0,0.0,0.0,0.0,36.02931437936237,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.853792780851101,47.65611111111111,0.0,0.0,0.0,0.0,-1.207407407407407,-3.448703703703703,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.825699999999999,26.399999999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloropropane,-1.47,-14.54570293804351,6.959646809140258,-14.696653431472336,2.637623853414392,0.0,-11.26921306319031,-4.30954446123619,-7.789378762213251,1199.9806370664382,31631.072880456,51.959319982579046,0.001899999999999,6.826388888888889,6.826388888888889,2.87673611111111,-3.043402777777777,0.418436036460141,78.54199999999997,71.486,78.023627904,26.0,0.0,0.043508966335941,-0.126727887138356,0.126727887138356,0.043508966335941,2.5,3.25,3.25,-9.243031500192172e-20,-0.247522507070019,-0.084971557963775,-2.4736597843923622,-2.855151173167275e-17,-2.404925275107813,-1.218400380586965e-16,-1.084278688302479,1.581285394678159,4.748408577925169,124.74512589171296,9.5,8.877964473009227,2.633893419027681,4.5,4.188982236504613,1.06694670951384,0.219491118252306,0.40847335475692,0.047245559126153,0.14173667737846,0.0,0.0,0.29,88.55198210197693,0.438549215604609,3.29,2.29,41.607194984679154,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,6.851892117295679,6.372924901329379,15.427416616565248,0.0,9.59530989319154,11.600939890232516,0.0,0.0,0.0,13.22481701862506,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,0.0,22.8201269118166,0.0,0.0,0.0,0.0,0.0,19.05692374199877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,46.8996836419753,4.907800925925925,0.0,0.0,0.0,-2.87673611111111,0.0,-3.026234567901234,-3.043402777777777,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.6352,21.011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl acetate,-0.04,-20.794324769298434,5.163103493113096,-21.01770188883676,3.126847602045229,0.0,-11.599207382764972,-6.436103058609932,-9.01762441562527,1524.3779078117357,32565.736707479125,57.63447256477776,0.012976779751278,10.652152777777776,10.652152777777776,1.876273148148148,-3.293171296296297,0.437850877778662,88.10599999999995,80.04199999999999,88.052429496,36.0,0.0,0.30211277772699,-0.466171889974416,0.466171889974416,0.30211277772699,2.333333333333333,3.166666666666666,3.666666666666666,5.844864463923991e-17,-0.248247265796332,-1.024409404725987e-16,-2.3974883261046163,-7.610374304779163e-17,-2.42894055668237,-3.857252492618757e-33,-1.054563232448251,1.802808099624635,4.623366599396542,224.4762283888888,11.784457050376172,10.816496580927726,2.8164965809277263,5.877827084841576,5.112372435695795,1.112372435695794,0.491581623797196,0.491581623797196,0.143728739282632,0.143728739282632,0.046348851487324,0.046348851487324,-0.53,369.5756604230503,0.702861031672485,2.693713646532438,3.469999999999999,48.34890870191254,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,6.851892117295679,15.076443454316998,9.300502355256729,20.497468587233627,5.969305287951849,0.0,0.0,0.0,13.70378423459136,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,24.66985268395312,0.0,0.0,0.0,0.0,26.3,26.232074765459497,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,56.81638888888889,0.0,10.652152777777776,0.0,0.0,-1.876273148148148,0.0,0.0,-9.675601851851852,0.0,0.75,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.5694,22.30699999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2-Dimethylpentane",-4.36,-23.16219283,12.90654752,-23.51565551,0.039,0.0,-11.2393,1.6673,-4.786,3385.509413,70077.041236,86.554826,0.0,7.708333333333334,7.708333333333334,3.802083333333335,-4.270833333333334,0.475020747632244,100.20499999999991,84.07699999999998,100.125200512,44.0,0.0,0.027180591035321,-0.065362571583177,0.065362571583177,0.027180591035321,1.5714285714285712,2.285714285714285,2.714285714285714,-2.386608655263032e-15,-0.249151624151058,-0.012170252299787,-2.742796860973201,-3.673951944555309e-16,-2.62158293906585,-7.318368144582185e-16,-1.170884049985081,2.0577600293808542,7.117623435314137,389.2669040137084,19.5,19.5,3.5,9.5,9.5,1.5,1.0,1.0,0.25,0.25,0.09375,0.09375,0.0,11622.228645943069,0.520661157024793,2.34375,6.0,69.40843171689423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.7804933705121,11.78791537072616,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,5.41499046939678,40.153418271841474,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,62.08555517056504,0.0,0.0,0.0,0.0,0.0,45.56840874123825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,117.28333333333336,0.0,0.0,0.0,-4.252083333333334,0.0,0.0,-8.32916666666667,-15.952083333333334,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.832600000000001,34.362999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pentamethylbenzene,-4.0,-31.72647823,4.4683464,-32.28085561,0.704,0.0,-9.951,-5.4826,-7.7168,6495.399703,149214.732387,125.35854,0.0434,7.99699074074074,7.99699074074074,1.298379629629629,-3.457175925925926,0.5296042279708311,148.24900000000014,132.12099999999998,148.125200512,60.0,0.0,0.062851355976313,-0.055836374832052,0.062851355976313,0.055836374832052,0.9090909090909092,1.454545454545454,1.818181818181818,-1.4354212716172328e-17,-0.246136566748468,-2.3249838832925633e-16,-2.456353333796458,-5.534511190387336e-17,-2.324867466032312,1.0812941079767691e-32,-0.967215533766916,2.292849435246873,4.584975676946604,666.6699247721984,21.96410161513776,21.5,5.5,11.52072594216369,10.75,2.75,2.0,2.0,1.25,1.25,0.625,0.625,-0.78,111492.09663831446,1.263709828413105,2.68933715061274,1.301063668286915,91.73564169416494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.042418707663295,62.07671804496336,20.561378342553297,1.37075855617022,21.93213689872352,0.0,0.0,0.0,0.0,34.2594605864784,0.0,33.85967616614827,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2594605864784,49.74939435720854,6.042418707663295,0.0,0.0,0.0,0.0,68.11913675262666,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,121.27230253212394,0.0,0.0,0.0,-6.657870370370368,0.0,-1.333101851851851,0.0,-17.031330309901744,0.0,0.454545454545454,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,3.228700000000001,50.12700000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-eucalyptol,-1.64,-34.70180696,10.32886224,-35.1516867,1.724,0.0,-10.2349,0.094,-5.0704,6176.83124,133585.427616,115.7201,0.0,8.472916666666666,8.472916666666666,4.039583333333335,-4.260416666666666,0.5210255264729501,154.25300000000016,136.10899999999998,154.135765196,64.0,0.0,0.066176403417707,-0.369130016466466,0.369130016466466,0.066176403417707,1.454545454545454,2.181818181818181,2.727272727272727,-4.6466850718484345e-16,-0.246620597409994,-2.198391745123971e-16,-2.916601321279855,-2.4051161791289383e-16,-2.886440721368981,-1.899464911098147e-16,-1.173419564942096,2.389114983792555,3.306623515002067,644.3399355384114,23.707106781186543,23.408248290463863,5.408248290463863,12.207106781186548,11.908248290463863,2.908248290463863,2.33943450831176,2.33943450831176,1.385310363079829,1.385310363079829,0.871263808617854,0.871263808617854,-0.04,294721.22440064966,1.211282974540152,2.007031939630764,1.0992889094512,94.41508198286796,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.94133364256763,24.67365401106396,11.202101621967376,29.410516964864005,0.0,0.0,0.0,5.893957685363079,57.24947757917192,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.202101621967376,4.736862953800049,5.893957685363079,70.72102996826854,0.0,0.0,0.0,0.0,9.23,63.143435264535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.410516964864005,147.27916666666673,0.0,0.0,0.0,-8.433333333333337,-4.260416666666666,0.0,-16.347916666666677,-12.2375,0.0,1.0,11.0,0.0,1.0,1.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,2.0,3.0,3.0,2.7441000000000013,45.52700000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-dibutyl sebacate,-3.896,-72.22347201231577,4.813082983777727,-73.11174075310836,2.7290638291990463,0.0,-11.288643771587925,-6.4755617251296265,-8.882141859798807,23519.429898005263,504718.14405626577,226.6874315943716,0.052552401685546,12.800840706709376,12.800840706709376,3.062615180278502,-5.136684631956551,0.32186614644455,314.4659999999994,280.194,314.24570956800096,130.0,0.0,0.305277514161792,-0.465675191765929,0.465675191765929,0.305277514161792,0.7272727272727271,1.136363636363636,1.545454545454545,-4.034192451818954e-16,-0.249291666634982,-3.3412535845273277e-16,-2.695934220140853,-2.65638579518474e-16,-2.582579075566115,-1.769725097136263e-16,-1.139542887557784,2.935816765515525,7.212637406698896,1368.059075973524,46.568914100752345,44.63299316185545,10.632993161855453,23.50565416968315,21.97474487139159,4.974744871391589,2.483163247594393,2.483163247594393,1.156143696413162,1.156143696413162,0.5353528845145641,0.5353528845145641,-1.06,12285313032.657188,2.861574789769707,16.312921587033127,15.331143339748436,183.2623986373787,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,9.589074368143644,0.0,0.0,0.0,51.94133364256763,25.49169960531752,53.868606487765405,18.601004710513457,65.66859118553128,11.9386105759037,0.0,0.0,0.0,90.17888305054392,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,19.06280027574374,0.0,136.78467396033128,0.0,0.0,0.0,0.0,52.60000000000001,115.2354641122802,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,46.60579090978751,269.81945180009023,0.0,25.60168141341876,0.0,0.0,-6.125230360557008,0.0,-57.765278965736144,-17.19729055388253,0.0,0.8888888888888881,22.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,17.0,0.0,0.0,0.0,0.0,4.7938000000000045,88.67000000000007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"4,4'-PCB",-6.56,-38.87809969,3.56582769,-39.466639,0.001,0.0,-10.5346,-6.9688,-8.7517,9212.617679,266593.82889,154.294278,0.1113,7.901730914588057,7.901730914588057,0.339753086419752,-0.533219954648525,0.6589511753025431,223.10200000000003,215.03799999999995,222.000305616,70.0,0.0,0.063862236964641,-0.084343739152379,0.084343739152379,0.063862236964641,0.642857142857142,0.928571428571428,1.214285714285714,11.504856778928245,-0.089355820335213,0.580992260382663,-2.240385960380369,0.7226441475677701,-2.027779091107886,3.047480420151509,-0.39171760743165,2.499719362818697,3.026914071477952,677.1790948850796,16.92820323027551,14.755928946018454,8.267786838055363,10.106836025229594,7.627964473009227,4.383893419027681,2.377964473009227,3.133893419027682,1.438982236504613,1.8169467095138407,0.844491118252306,1.03347335475692,-0.98,54493.88210944759,3.879585167806328,4.035028731724091,2.087884157696137,104.3347937806668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.37155461111821,35.29657781404717,10.045266627482652,10.96606844936176,10.96606844936176,23.20187978046503,0.0,0.0,0.0,0.0,0.0,58.38461628878901,0.0,11.126902983393991,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,10.96606844936176,48.33934966130636,10.045266627482652,11.126902983393991,0.0,0.0,48.33934966130636,0.0,0.0,21.172169610876644,0.0,0.0,0.0,0.0,0.0,0.0,34.16794822982679,62.39596301895244,11.422118501721672,0.0,-0.7445025335236961,-0.6795061728395051,0.0,-4.171850592088685,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,2.0,4.660400000000002,61.898000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3-Dimethylpyridine",0.38,-22.49900055,3.37669608,-22.88137491,2.6790000000000003,0.0,-9.8801,-6.5034,-8.1918,3002.545636,70340.764272,86.043792,0.0966,7.455115740740741,7.455115740740741,0.690624999999999,-2.849884259259259,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.083990557412307,-0.261334314040453,0.261334314040453,0.083990557412307,1.75,2.75,3.5,3.358069321818473e-16,-0.246048981462182,-1.023086275195996e-16,-2.320394361520117,-3.6336909946395845e-17,-2.223536957015564,1.0003082185377552e-16,-0.957016760425032,2.09083965853611,3.713559660449889,444.128308191051,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.197213595499958,1.197213595499958,0.6479101966249681,0.6479101966249681,0.289405948031231,0.289405948031231,-0.85,2486.008353999436,1.036838750491234,1.94826211591866,0.8609369312528811,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,25.30965443395165,20.09137454268454,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.59420649207744,18.25773262614135,0.0,0.0,0.0,12.89,43.21889634727816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,64.97289351851852,0.0,3.307893518518518,0.0,-1.5814814814814802,0.0,-1.47199074074074,-0.7137731481481481,-5.680208333333333,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Carvone,-2.06,-32.58670528260137,2.967166593238428,-33.0854477778156,5.07226413199488,0.0,-10.574836954902874,-7.607628502706588,-9.091221849693444,5691.256474635296,130837.83468861542,115.8467440567704,0.183067529832462,12.33329459561602,12.33329459561602,1.479835128495842,-3.748148148148147,0.524713237568809,150.22100000000012,136.10899999999998,150.104465068,60.0,0.0,0.158369235429492,-0.294556859088199,0.294556859088199,0.158369235429492,2.272727272727273,3.181818181818181,3.818181818181818,2.958671481221758e-16,-0.245949948941243,-2.8326004300494423e-16,-2.628315899842108,-1.0986197897764419e-17,-2.558835516741006,-1.2599272887798549e-17,-0.968748572308806,2.320326004370184,4.077253376937906,658.0804003128324,20.386751345948127,19.408248290463863,5.408248290463863,10.752776749732568,9.704124145231932,2.704124145231931,1.8291241452319311,1.8291241452319311,1.028093108923948,1.028093108923948,0.514046554461974,0.514046554461974,-0.8500000000000001,59024.45289916874,1.457048339184445,3.035452434166989,1.793445254914741,87.46980194189437,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,18.1562152381067,31.543771351353083,21.4512690192018,4.11227566851066,23.9851569704549,5.783244946364939,0.0,0.0,5.893957685363079,26.44963403725012,0.0,23.72931976817597,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.893957685363079,45.64025382363322,23.72931976817597,0.0,0.0,0.0,17.07,61.8561564371541,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.3973119803477,0.0,12.33329459561602,0.0,-3.106972316704459,-5.640625,-1.5642361111111112,-7.354074074074074,-8.481365740740742,0.0,0.5,11.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,2.4879,46.30200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Carbophenthion,-5.736,-56.76958832647521,3.015887956330042,-57.37078910841343,5.332040465282402,0.0,-10.284135699167004,-7.268262436437634,-8.77619038067454,20963.35599702144,678276.2493848068,231.46537311373777,0.219239636848972,8.180185657596372,8.180185657596372,0.027636369362559,-4.835385771849892,0.355407068116842,342.8749999999998,326.74700000000007,341.97385706200043,102.0,0.0,0.247639751572041,-0.321948960536177,0.321948960536177,0.247639751572041,1.388888888888888,2.0,2.555555555555555,11.119836149836292,-0.249073853243907,-8.20141700875304e-17,-2.478528539046332,-1.1052323068642429e-18,-2.417673832352542,0.8403396668179841,-1.05501590148596,2.577656267044616,3.518993551043863,919.4159278829178,27.29252873988395,24.3664195208285,12.46626540063005,14.769873370564907,11.939899706004493,9.194092767106415,2.253700807170316,9.478285452551914,1.179247019318397,6.168236226454895,0.610456842992532,4.741433468995573,0.78,2988972.8775769253,4.9079479227187015,8.853030675783977,6.286951762872694,149.5540608989951,9.047494323423637,0.0,0.0,5.693537600778055,0.0,0.0,0.0,0.0,0.0,11.761884949391115,22.982664686345675,49.68031515388319,18.14266812628042,31.862544916505712,30.979631222147148,52.2449433251535,0.0,0.0,0.0,18.59926771010913,18.15495935480352,29.192308144394502,0.0,0.0,0.0,0.0,0.0,40.438087236514846,18.15495935480352,20.85435041206228,0.0,35.63592113331488,29.06515830617096,5.022633313741326,0.0,0.0,18.46,71.6400728100852,0.0,0.0,23.143609745504275,0.0,0.0,0.0,0.0,0.0,0.0,54.38742720101837,130.94686541795454,10.416625117105864,-0.559154462711009,-3.412201904528517,-4.835385771849892,0.0,-2.830321888142052,0.0,-14.226426507828933,0.0,0.454545454545454,18.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,7.0,10.0,0.0,0.0,0.0,1.0,5.420300000000004,87.30400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Perylene,-8.804,-48.97106151,1.88826653,-49.94204934,0.0,0.0,-9.6547,-7.7664,-8.7105,15823.764561,410306.896654,204.897253,0.496,8.519562547241119,8.519562547241119,0.021239606953892,-0.559382611069119,0.243454183724761,252.3160000000001,240.22,252.093900384,92.0,0.0,0.06294722286756,-0.061010657298672,0.06294722286756,0.061010657298672,0.45,0.75,1.05,11.25472482511804,-0.0915228623805,0.5522461295273541,-2.283767315710438,0.62109609087088,-2.046282478539142,3.113175410765938,-0.404298997326204,2.759380932051379,2.440823039761718,1444.2291911662985,23.54700538379252,22.0,10.0,14.92820323027551,12.0,6.0,4.5,4.5,3.5,3.5,2.6875,2.6875,-2.599999999999998,12392589.47879358,4.195116354118112,3.486521567643158,1.119858603711653,132.99673212858707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.50902449195954,43.089793715718365,0.0,16.44910267404264,16.44910267404264,43.089793715718365,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,43.089793715718365,0.0,0.0,72.50902449195954,0.0,0.0,43.089793715718365,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,100.27869110607207,0.0,0.0,-0.7765117157974271,0.0,0.0,-6.168846056941293,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,5.737200000000003,87.65200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dinitrotoluene",-2.82,-39.97869427,2.78644627,-40.39549896,8.458,0.0,-12.0084,-9.222,-10.6152,4930.225782,116484.7743,107.117529,0.3608,10.796001511715795,10.796001511715795,1.132662037037037,-3.124786470143613,0.515043417362699,182.13500000000005,176.087,182.032756672,68.0,0.0,0.278670384106092,-0.258305976280152,0.278670384106092,0.258305976280152,1.384615384615384,2.076923076923077,2.538461538461538,13.480428220609973,-0.243462241727011,0.370724522795724,-2.234378674056454,0.465058702625379,-2.158013286879468,3.36611337172183,-0.945243779692512,2.196911456325328,3.969497306585688,584.1760102344767,15.118802153517006,12.02742035285537,6.027420352855368,8.49679368558886,5.927510338840181,2.92751033884018,1.961433165670055,1.961433165670055,1.144656868857584,1.144656868857584,0.6150211311688091,0.6150211311688091,-1.979999999999999,6999.359899852494,3.819424469173613,3.176550566473556,1.7815394056397542,81.53211967990003,0.0,0.0,0.0,0.0,11.374772549367124,0.0,20.228636537531145,0.0,0.0,0.0,0.0,12.894310824958977,15.718145867870948,20.001316473809293,18.07117343465666,11.374772549367124,0.0,0.0,0.0,6.851892117295679,0.0,43.91934415221802,0.0,0.0,0.0,11.374772549367124,0.0,0.0,9.846622097635342,0.0,27.080528654826825,13.788002828718314,18.127256122989884,0.0,0.0,0.0,86.28,51.76399437898503,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,43.28280470521542,0.0,18.953077758881328,21.445616969009823,-3.740277777777777,0.0,-3.566435185185184,0.0,-3.124786470143613,0.0,0.142857142857142,13.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,6.0,3.0,0.0,0.0,0.0,1.0,1.81142,44.487800000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-bromonaphthalene,-4.4,-29.06012595,3.15060867,-29.55663488,4.8,0.0,-10.5991,-7.4485,-9.0238,6032.07865,187652.751671,126.215258,0.149,7.832291666666666,7.832291666666666,0.033449074074073,-0.456368102796673,0.618554872638428,207.07,200.01399999999995,205.973112324,54.0,0.0,0.064116744225533,-0.06162969636397,0.064116744225533,0.06162969636397,1.0,1.727272727272727,2.545454545454545,11.237006281253164,-0.092704298596269,0.520813973577756,-2.209658712480021,0.598194717430071,-1.997959891368863,3.011213605617695,-0.418524427813292,2.350090679770045,3.21612464494415,567.2012473731268,13.773502691896258,12.377964473009229,6.963961012123932,8.285468820183675,6.438982236504613,3.731980506061965,1.938982236504613,2.731980506061965,1.219491118252306,1.615990253030982,0.75836833868923,1.055742689773237,-0.8200000000000001,8859.84186273307,2.595645524948534,2.665666078207752,1.286454303176862,83.81540875804818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.142037436265824,22.857285844256182,4.472719515832414,9.59530989319154,9.59530989319154,26.70239232687894,0.0,0.0,0.0,0.0,0.0,46.76965046947548,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,9.59530989319154,46.76965046947548,0.0,10.772448428929591,0.0,0.0,12.08483741532659,0.0,0.0,45.45726148307848,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,53.91948259164776,3.00520845143613,0.0,-0.117523148148147,0.0,0.0,-2.390501228269083,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,3.602300000000001,51.648000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Formetanate,-2.34,-48.15237068276274,3.350336462551594,-48.81637025635581,3.851570217259673,0.0,-9.681033615972744,-6.330679402937163,-8.00588127539742,10265.44647296047,235654.2957326693,156.75387066295715,0.132248595654806,11.81602934233075,11.81602934233075,0.372068499882352,-3.378871619743959,0.6230761415814721,221.26000000000013,206.14,221.11642672,86.0,0.0,0.411839585961619,-0.410282816851452,0.411839585961619,0.410282816851452,1.8125,2.6875,3.4375,10.342213560780984,-0.24655699554478,-4.2138514254635377e-17,-2.475185630006515,-5.307305886669661e-17,-2.571724932289543,0.22926974424491,-0.9974820068597132,2.559686519611835,3.642894587444049,874.3986506017914,24.68771625426936,22.6581373674276,7.658137367427601,13.70713711663394,11.124833615445606,3.677620019945648,2.204717529141213,2.204717529141213,1.131328249024869,1.131328249024869,0.6343192310751491,0.6343192310751491,-2.04,1134616.8854292207,2.795749824486432,5.7471786350266125,3.996461393295234,115.86881349545766,14.946586037938904,7.120270389454125,1.4118420783282,0.0,0.0,6.093240070938415,0.0,9.786941916707493,0.0,0.0,6.042418707663295,12.08483741532659,39.306726414042025,17.48500750108801,30.133862002583147,18.095213347345545,0.0,10.209723084138854,4.992404732635669,0.0,20.927480700846736,24.16967483065318,0.0,5.749511833283905,10.046676307088426,10.481923458755384,5.749511833283905,0.0,38.2352175043592,0.0,0.0,19.19061978638308,29.16207956328885,1.4118420783282,0.0,0.0,53.93,74.25169406541775,4.794537184071822,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,9.72926768643572,20.60246186471128,114.99930486071202,0.0,14.74683936191174,-0.589331003292043,-0.988227513227512,-1.103363567649282,-4.143923965419503,-3.312237549340723,-10.025727290361356,0.0,0.272727272727272,16.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,5.0,5.0,0.0,0.0,0.0,1.0,1.6262,63.36470000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-6-methoxypteridine,-1.139,-33.81261957,1.20110112,-34.24902148,5.243,0.0,-10.0915,-8.8904,-9.4909,4640.889157,110757.989592,105.799356,0.779,7.471715797430082,7.471715797430082,0.122322373393801,-2.7672936744142103,0.60802041516129,162.15200000000007,156.104,162.054160812,60.0,0.0,0.232293756392178,-0.479878917043662,0.479878917043662,0.232293756392178,1.5,2.5,3.416666666666666,12.337250028957524,-0.243073729840364,0.227269776334639,-2.214976959798421,0.268810715537997,-2.271608805372465,3.097982244338374,-0.9429996805732972,2.176846550459704,2.610759266114457,614.8876822362834,13.499635521070491,11.697102672463696,5.697102672463695,8.25983881233692,5.947102672463695,2.947102672463695,1.850248625774344,1.850248625774344,1.146978670059222,1.146978670059222,0.679174644234392,0.679174644234392,-1.78,7203.185235471163,2.92985713341454,2.68933715061274,1.048054604102645,76.89996991992855,4.736862953800049,13.190830987752708,5.647177220767728,5.879988336435371,0.0,0.0,0.0,19.93591408378884,0.0,0.0,0.0,0.0,0.0,26.237535661363207,12.961414290821368,11.16387793838399,0.0,19.93591408378884,0.0,0.0,7.037952458882589,18.64916213559575,0.0,5.879988336435371,4.736862953800049,0.0,5.879988336435371,0.0,26.97386654267142,0.0,0.0,8.224551337021321,18.64916213559575,0.0,11.16387793838399,0.0,60.790000000000006,25.394207720098947,0.0,0.0,17.33677314919875,0.0,0.0,0.0,0.0,0.0,24.67277703758888,8.224551337021321,47.32774250440917,0.0,14.30420020786092,0.0,-0.246164965986394,-0.530249433106575,0.0,-1.338234638762911,0.0,-2.7672936744142103,0.142857142857142,12.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,0.0,5.0,2.0,0.0,0.0,0.0,2.0,0.428399999999999,41.68000000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-nevirapine,-3.19,-55.04958845,2.39997967,-55.88435622,3.847,0.0,-10.0289,-7.629,-8.829,14646.886861,353189.545882,188.573832,0.3681,13.213574263038543,13.213574263038543,0.069432634164777,-3.211460104875284,0.861716125086419,266.3039999999998,252.192,266.1167610680003,100.0,0.0,0.259040848923194,-0.318474302895727,0.318474302895727,0.259040848923194,1.5,2.35,3.15,11.18938355352219,-0.243592643229979,3.414200831664435e-16,-2.378250526924888,0.038719792401359,-2.388508807419499,2.289217447212239,-0.944801241564908,3.057425241892186,2.25615099397839,1261.217863622602,25.91976706183824,23.697102672463693,9.697102672463696,15.33512864870579,12.4137989204817,5.466585324981743,3.919006946408316,3.919006946408316,2.7313549027620763,2.7313549027620763,1.82594727959641,1.82594727959641,-2.43,14887019.312605953,4.036621409073112,4.030422454929436,1.591657642648896,135.93970314082145,10.209723084138854,5.817862777835028,7.229704856163229,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,43.28844953464132,27.958992783170704,19.47538910340188,24.02624049261288,23.23029155970512,0.0,9.967957041894415,0.0,25.615634388304084,10.209723084138854,41.5999495280134,0.0,0.0,10.209723084138854,17.323111830353618,0.0,0.0,21.893029239595567,0.0,6.851892117295679,46.487151200337465,30.473046544619407,1.4118420783282,0.0,0.0,58.120000000000005,90.4458754760226,4.794537184071822,0.0,5.309813353288376,4.899909730850478,0.0,0.0,0.0,0.0,9.967957041894415,19.231703308541057,112.41565243921642,0.0,20.97052059712773,-0.069432634164777,-2.862946900982614,-3.230156368102796,-5.802795033908626,-7.876048660976739,-3.211460104875284,0.0,0.266666666666666,20.0,1.0,5.0,1.0,1.0,2.0,0.0,2.0,2.0,4.0,1.0,5.0,2.0,1.0,0.0,1.0,4.0,2.65122,76.32520000000002,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isazofos,-3.658,-59.41830904728099,3.352662333691496,-59.98453691218997,5.242987846703905,0.0,-10.535108187368206,-7.182428469450389,-8.858755430004063,16355.569653592824,456214.03665413,196.10984136549573,0.100990103483603,8.04895738851096,8.04895738851096,0.11074963781809,-5.193498441043085,0.7205332551239111,313.74699999999973,296.61100000000005,313.04167671400046,104.0,0.0,0.38243802813138,-0.38790138904578,0.38790138904578,0.38243802813138,1.555555555555555,2.222222222222222,2.777777777777777,10.572568001074512,-0.249121074435187,-2.558678774271836e-17,-2.512405254268657,-6.162975822039156e-33,-2.443293596969016,0.415524386918967,-1.0842570420185411,2.876009723183872,3.659032054336998,923.1995040544318,28.267584713501616,25.29981201686451,10.76666473481061,15.008367142403458,12.349685404290526,6.783688478990529,2.34901765176519,5.470869888661549,1.268373313889174,3.200511347957195,0.7240820526596571,1.955050311289817,-0.2,4154660.638033637,4.148394768133176,6.818990634755463,4.172492283950618,140.72120787964863,4.5237471617118175,0.0,0.0,5.283586320044258,0.0,12.729072071950014,9.047494323423637,4.6818029351451855,4.983978520947208,5.098681808301038,0.0,39.00850835941523,34.27385123103093,19.97176326668368,36.8741369400292,30.12640321123434,0.0,14.76446326439343,0.0,33.425460937532364,13.117970485832576,5.283586320044258,0.0,6.010464839586836,4.5237471617118175,0.0,6.010464839586836,18.319547122595694,27.88243375022601,20.85435041206228,0.0,56.72835639242616,0.0,5.283586320044258,0.0,0.0,58.4,64.55608981535921,0.0,0.0,4.6818029351451855,0.0,0.0,0.0,0.0,0.0,19.13015465267188,51.23443859547677,139.91021369867798,10.513295960359452,3.323178697404887,2.221068987780298,0.0,0.0,-4.817174666162762,0.0,-26.98391601139317,0.0,0.777777777777777,18.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,0.0,9.0,11.0,0.0,0.0,0.0,1.0,3.188700000000001,73.58200000000002,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2-Methyl-1,3-Butadiene ",-2.03,-14.72316274,3.76005239,-15.00330819,0.519,0.0,-10.3161,-6.5561,-8.4361,1510.055657,34368.367628,61.797939,0.0542,7.016782407407407,7.016782407407407,0.868055555555555,-2.7884259259259263,0.410514682239005,68.11899999999999,60.05499999999999,68.062600256,28.0,0.0,0.061902421688076,-0.098823107183582,0.098823107183582,0.061902421688076,2.6,3.6,3.8,-1.4088707063360101e-15,-0.243503325675818,-0.022116872573343,-2.269257176614301,-2.147514539780143e-16,-2.113409893917272,-3.207679621752017e-16,-0.9380428312055952,1.817618869996248,5.369075525460887,248.19817649229628,10.809401076758505,10.5,2.5,5.675426480542942,5.0,1.0,0.5,0.5,0.125,0.125,0.0,0.0,-0.52,307.177589029366,0.411673323701878,1.767356321839081,3.480000000000002,44.05957742239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.68725420010857,6.851892117295679,4.11227566851066,6.853792780851101,10.96606844936176,0.0,0.0,0.0,0.0,6.851892117295679,0.0,24.68725420010857,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.817960566657437,24.68725420010857,0.0,0.0,0.0,0.0,31.53914631740425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,54.54062499999999,0.0,0.0,0.0,-0.868055555555555,0.0,-0.9027777777777772,0.0,-4.853125,0.0,0.2,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.7485,25.01099999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-linalool,-1.99,-34.61330631716138,4.545614875813586,-35.13568429069802,2.411728382587006,0.0,-10.120588660716423,-5.575012643247549,-7.847803993990815,6632.786829771008,146027.3748139123,124.34467654061758,0.027462811732615,7.990625,7.990625,1.657012550390526,-4.18425925925926,0.6171290071333281,154.25300000000016,136.10899999999998,154.135765196,64.0,0.0,0.211308102561006,-0.386091502560853,0.386091502560853,0.211308102561006,2.090909090909091,3.0,3.545454545454545,-3.668982230867817e-16,-0.246604418962528,-1.662745625662815e-16,-2.624157239717063,-2.1566441477976838e-16,-2.596349599911441,-2.806330414456301e-16,-1.055997353639381,2.422186411667736,7.420909061508969,654.2260726955808,24.01650785794505,23.408248290463863,5.408248290463863,12.441428453584244,11.362372435695796,2.454124145231931,1.556186217847897,1.556186217847897,0.602062072615965,0.602062072615965,0.213015518153991,0.213015518153991,-0.56,239699.5672986392,1.23559537267635,4.345263593221741,5.863728813559322,94.81489700637432,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.531038962001867,17.6772480221404,33.3015261545458,17.819861230212858,11.084085035664568,28.411703646000948,0.0,1.431199657232634,0.0,0.0,38.90257696552949,0.0,24.20828698414227,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,56.60442160943959,24.20828698414227,0.0,0.0,0.0,20.23,63.11086394967175,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,134.3325603111615,0.0,0.0,3.877716364323507,-5.764597505668935,0.0,-3.753723544973543,-8.251388888888892,-12.77390006928698,0.0,0.6000000000000001,11.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,8.0,0.0,0.0,0.0,0.0,2.6698000000000013,49.485800000000026,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fenthion,-4.57,-50.40177460663912,3.389361051496832,-50.97287821988054,4.713598487672529,0.0,-9.849493692581566,-6.46011096778539,-8.154804616312529,14570.366444394587,438332.2595852753,192.3707609216052,0.129839572851593,8.124241780045352,8.124241780045352,0.046623965944402,-4.802849794238685,0.605654615688309,278.3349999999997,263.215,278.0200229700004,90.0,0.0,0.379519592684146,-0.424129972336641,0.424129972336641,0.379519592684146,1.4375,2.25,2.875,10.273738613639162,-0.245822348241664,-7.608808533175122e-17,-2.367975766129396,-5.991222015139146e-17,-2.284464570164743,0.459568587011875,-0.951339912171366,2.419651872283562,3.789085423467722,852.4881240384072,24.79252873988395,22.488455047819272,10.01587540067464,13.45854286665106,11.000917469499878,6.873452652118381,2.23138523733237,5.627548208033121,1.283914543698376,3.318439879113135,0.667472790003179,1.572932058835569,-0.06,708486.1664639884,3.716626278774649,6.03118844881499,3.468896825543079,126.80940289669935,13.571241485135452,5.749511833283905,0.0,0.0,0.0,6.718607232363179,0.0,0.0,0.0,11.761884949391115,0.0,36.72652383309902,39.002795818942936,12.33682700553198,34.13261982768875,30.28734827039294,0.0,0.0,0.0,11.747375592813455,20.25982901888164,23.69070761468688,0.0,5.749511833283905,4.5237471617118175,0.0,5.749511833283905,18.480492181754293,20.25982901888164,20.85435041206228,6.851892117295679,26.12482983425029,23.02273959850766,0.0,0.0,0.0,27.69,68.16603129202906,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,9.047494323423637,36.89198159290377,125.47865533534862,4.713902798773831,-0.7183970301083391,0.0,-0.9778311602418732,-1.094583175862937,-3.129551209372636,-2.832768986331396,-7.96494761484841,-6.668923401801295,0.4,16.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,6.0,9.0,0.0,0.0,0.0,1.0,3.613020000000002,71.89100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclohexanol ,-0.44,-23.054344229930024,11.81710791449571,-23.34011091555617,2.054531718541439,0.0,-10.906959339438888,0.91016770824187,-4.998431762735359,2561.250322283378,54474.82173700728,74.41445978564144,0.0,7.55625,7.55625,3.570833333333333,-3.596875,0.486324883943812,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.210444935026973,-0.39313138246784,0.39313138246784,0.210444935026973,1.5714285714285712,2.285714285714285,2.857142857142857,-0.05962460686306,-0.191575032747549,-0.532484589556334,-2.768412707653898,-0.5506656189658621,-2.694875091857138,-0.260178000586545,-1.170336025968941,2.244719052146579,3.76165545035371,355.68084679898965,15.707106781186548,15.408248290463863,3.408248290463863,8.060660171779821,7.612372435695795,1.7041241452319311,0.9541241452319312,0.9541241452319312,0.477062072615965,0.477062072615965,0.238531036307982,0.238531036307982,-0.04,5028.170676808337,0.6877412807776531,2.314107219514658,1.475062750940632,61.2986804586204,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,19.118774703988137,12.74584980265876,13.7075855617022,7.450776583120208,20.18715230897963,0.0,1.431199657232634,0.0,0.0,37.94464253359688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,46.94296862451935,0.0,0.0,0.0,0.0,20.23,37.94464253359688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,88.81500000000001,0.0,0.0,3.69375,0.0,0.0,0.0,-21.508750000000003,0.0,0.0,1.0,7.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,1.0,1.0,1.3114,29.091799999999985,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Epiandrosterone,-4.16,-64.2033616540747,3.5721762650215503,-65.03895048465637,3.8412800370190814,0.0,-10.446346953166994,-6.8741879135167245,-8.660267788826662,20574.75203354087,456497.68859655695,211.31401102167868,0.101581514790283,14.060863220498636,14.060863220498636,2.898471799481449,-5.65604450113379,0.7329727353787581,290.4469999999994,260.20699999999994,290.22458020000084,118.0,0.0,0.210445180964551,-0.393119727658611,0.393119727658611,0.210445180964551,1.238095238095238,2.19047619047619,3.0,-5.714239976737619e-16,-0.245990006885617,-3.09163991011461e-16,-2.993538563353061,-3.3336427029467493e-16,-2.925207509467992,-1.492280991695888e-16,-1.19611959285609,3.006539834861526,2.669586988193444,1574.8195135254143,41.284457050376176,40.316496580927726,10.316496580927726,21.715360710159075,20.816496580927726,5.908248290463863,4.783248290463863,4.783248290463863,3.556186217847897,3.556186217847897,2.428608627077939,2.428608627077939,-0.37,5092375346.797327,2.763912138714415,4.565586686358275,1.8370783753990887,170.47642558825288,5.108808191107212,5.783244946364939,0.0,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,79.97422042148412,50.16915494349236,7.450776583120208,49.65534350411545,5.783244946364939,1.431199657232634,0.0,34.40581168024588,77.14012637350577,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.40327082165477,4.794537184071822,34.40581168024588,110.81210647549204,0.0,0.0,0.0,0.0,37.3,117.3291830001166,10.277571408752705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,35.70016356148814,262.9017952982897,0.0,14.060863220498636,3.881837507730364,-10.687262377173097,-24.83781786429628,0.0,-50.67974443877902,-9.973004679603712,0.0,0.9473684210526312,21.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,4.0,0.0,4.0,4.0,3.959100000000003,82.74080000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-mannitol,0.06,-44.39356241163402,10.40810269346474,-44.71736171012045,4.988409576006384,0.0,-10.959331258467124,-0.551202020809204,-5.755284274358359,5162.643877982714,108308.81938868234,103.0067253541592,3.9521904507862045e-05,7.905416666666666,7.905416666666666,3.496071192365835,-4.247291666666668,0.261262652720318,182.1720000000001,168.05999999999997,182.079038168,74.0,0.0,0.210720181317708,-0.393579134968567,0.393579134968567,0.210720181317708,1.0,1.5,1.75,-0.052243806004404,-0.167569262301346,-0.385349003781553,-2.653419285379686,-0.420766149014732,-2.8525660608011583,-0.201141380791559,-1.105898849318282,2.636137421333304,6.970575799753662,440.843577267624,21.242640687119284,19.44948974278318,5.449489742783179,11.61396103067893,8.924234614174768,2.474744871391589,1.520620726159657,1.520620726159657,0.804081623797196,0.804081623797196,0.298926442257282,0.298926442257282,-0.24,147130.73789687568,2.220908077805413,5.413461330448892,3.015404674173516,89.51897266410145,30.65284914664328,24.32007210779995,0.0,8.587197943395806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.084038935194336,41.618917596005055,0.0,8.587197943395806,0.0,0.0,24.32007210779995,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,76.67808968367164,0.0,0.0,10.96606844936176,0.0,0.0,0.0,0.0,121.38,37.43804259363253,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.65284914664328,19.553266392757568,101.23381637377172,0.0,0.0,21.71495275888133,0.0,0.0,0.0,-16.698477891156468,-7.750291241496602,0.0,1.0,12.0,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,6.0,6.0,11.0,0.0,0.0,0.0,0.0,-3.5854,38.198800000000006,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Methylbiphenyl,-4.62,-33.9399128,3.73594891,-34.60024458,0.873,0.0,-10.2603,-6.5244,-8.3923,7728.47222,190893.612143,141.781671,0.0905,8.002286470143613,8.002286470143613,0.499914965986394,-2.8907850949021583,0.60920165680431,168.2390000000001,156.14299999999997,168.093900384,64.0,0.0,0.062933782574147,-0.062225394893631,0.062933782574147,0.062225394893631,0.846153846153846,1.461538461538461,2.076923076923077,10.098657897274686,-0.243525099813315,-1.127237557255945e-16,-2.3090045798959142,1.8777562967419671e-16,-2.149752661194711,1.890556366376816,-0.945738069691736,2.508995376647616,3.027127540446068,822.0342417683495,19.42820323027551,18.5,6.5,11.31816089063478,9.5,3.5,2.25,2.25,1.375,1.375,0.8125,0.8125,-1.5599999999999992,161579.3022561065,2.087491033185918,3.442237732431137,1.780014782418879,95.71308544197132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.94521986066665,17.97879510068967,4.11227566851066,12.33682700553198,16.44910267404264,0.0,0.0,0.0,0.0,6.851892117295679,0.0,59.94521986066665,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,22.01255416573964,54.38176836896965,0.0,11.126902983393991,0.0,0.0,77.92401496135633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.56102148421095,0.0,0.0,0.0,-1.806751280759216,0.0,-6.61348510854959,0.0,-2.8907850949021583,0.0,0.076923076923076,13.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.662020000000002,56.61500000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Atrazine,-3.85,-43.53360449488029,3.66928670180559,-44.06717768794515,7.723247685018462,0.0,-10.588442089598963,-6.9191055164833415,-8.753766254208362,8829.565429495919,212665.09357018195,142.51938260540743,0.110518693664337,7.882756637377173,7.882756637377173,0.304362244897959,-3.571573050516503,0.801863318632639,215.68800000000013,201.576,215.093773128,78.0,0.0,0.22849708692226,-0.354318263507451,0.354318263507451,0.22849708692226,1.5714285714285712,2.357142857142857,3.071428571428571,4.449096559530705e-15,-0.249138462907771,-1.0216847505711119e-17,-2.570349006273726,-2.197589865114638e-17,-2.609942998416945,1.1319844640762893e-15,-1.07229265518029,2.4804032802272262,3.572074415397684,699.1539069569069,22.508071689507773,20.61403245050902,7.369961396527472,12.17555748620835,10.06947740500432,3.553014687013631,1.888458041945619,2.226519743837026,0.952220523785336,1.121251374731039,0.579478332801828,0.7306641220055191,-1.1,271971.2588703549,2.524521496386175,4.9502433388186695,3.334193689335539,108.10374849524332,10.619626706576751,0.0,2.823684156656401,17.180264882017248,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,32.156616242119554,27.593096270538005,1.37075855617022,19.27278683069904,23.497618452205504,0.0,14.951935562841626,0.0,26.573568820236684,17.116486390892696,5.283586320044258,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.600939890232516,27.466687715507216,0.0,0.0,37.004779025929686,0.0,8.10727047670066,0.0,0.0,62.73,50.25069338656987,0.0,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,14.951935562841626,30.87372672093155,103.77459600970016,5.59334089191232,10.050141408415218,-1.515208333333333,0.0,-2.164212490551776,-3.571573050516503,0.0,-13.805973324514992,0.0,0.625,14.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,2.0,6.0,7.0,0.0,0.0,0.0,1.0,1.777099999999999,57.75940000000002,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenylthiourea,-1.77,-28.16757955,2.69493272,-28.60676081,7.468,0.0,-9.4181,-6.7232,-8.0706,4959.826115,138987.770578,113.930406,0.204,7.565277777777778,7.565277777777778,0.052521258503401,-0.630990173847316,0.596318825432265,152.2220000000001,144.158,152.040819256,52.0,0.0,0.16884362041934,-0.376047653258329,0.376047653258329,0.16884362041934,1.7000000000000002,2.4,3.0,11.03905570122133,-0.14029428037213,0.012522279778278,-2.310049324784085,0.138647173155874,-2.560704820383127,2.388955413332388,-0.7158355205742241,2.324109840727561,3.466509795679717,475.7042226154736,14.196152422706632,12.80267548146378,5.619172062391504,8.196152422706636,6.216585324981741,2.783192828945732,1.367984382460024,1.733132754130134,0.6942503442087421,0.7855374371262701,0.394946945333753,0.486234038251281,-1.09,6275.096569964415,1.949590750908993,3.173095017058997,2.027699097944099,76.45881225977672,11.029530329014648,0.0,9.34796311970936,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,24.302710858373285,5.687386274683562,6.853792780851101,11.089319015835702,23.01769660245501,0.0,0.0,5.719716975726273,0.0,5.309813353288376,30.21209353831648,0.0,0.0,11.029530329014648,5.687386274683562,0.0,12.217873443046695,5.112436884724758,0.0,0.0,6.853792780851101,30.21209353831648,4.235526234984602,0.0,0.0,38.05,41.01191669772479,0.0,0.0,11.029530329014648,0.0,0.0,0.0,0.0,0.0,12.217873443046695,11.089319015835702,58.65712254346184,4.57463529856387,0.0,-0.343767951625093,-0.5427990362811781,0.0,-3.011857520786091,0.0,0.0,0.0,0.0,10.0,3.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,2.0,3.0,1.0,0.0,0.0,0.0,1.0,1.3421,46.85010000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Heptanone,-1.3,-26.195542723059933,3.875333464556956,-26.552996976785792,4.073283069454325,0.0,-10.723100399739428,-6.847770879828812,-8.785438675697156,3474.887612391958,74258.50945631685,87.742690698866,0.051248639834132,11.943194444444444,11.943194444444444,2.428472222222222,-3.985763888888891,0.5469887036855581,114.18799999999992,100.07599999999998,114.104465068,48.0,0.0,0.132390487730341,-0.299718289007665,0.299718289007665,0.132390487730341,1.5,2.0,2.375,-3.129824714605216e-16,-0.249274845622665,-2.639181885069118e-16,-2.571599255286743,-1.931317818195008e-16,-2.5040027227537323,-1.086855821413158e-16,-1.104375168788885,2.235824968339959,6.068504104299369,399.08815575157286,18.577350269189623,17.908248290463863,3.908248290463863,9.154700538379252,8.704124145231932,1.7041241452319311,0.829124145231931,0.829124145231931,0.352062072615965,0.352062072615965,0.144781036307982,0.144781036307982,-0.33,10767.733047525244,0.7986676220816481,4.8199250374812594,3.84636684303351,70.76001281660236,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,12.74584980265876,31.936469589041835,0.0,23.9851569704549,5.783244946364939,0.0,0.0,0.0,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,58.386103626292,0.0,0.0,0.0,0.0,17.07,44.97872878627381,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,99.64293343726378,0.0,11.943194444444444,0.0,0.0,-2.428472222222222,0.0,-15.675387377173095,-7.315601615646259,0.0,0.8571428571428571,8.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,2.1557,34.822999999999986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,3-Dimethyl-2-butanone",-0.72,-23.03462585,3.77834672,-23.34672395,4.182,0.0,-10.6408,-6.8625,-8.7517,2605.14166,55844.833195,76.001661,0.0529,11.784236111111111,11.784236111111111,2.305555555555556,-3.946180555555555,0.451789298929921,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.134632909959809,-0.299435687169978,0.299435687169978,0.134632909959809,1.5714285714285712,2.1428571428571432,2.285714285714285,-2.700482904978606e-16,-0.24722534515841,-4.69824074681725e-16,-2.620123909248858,-3.395824970394461e-16,-2.586093205027311,-1.5164609836617982e-16,-1.103608185480911,1.9218993572610472,6.551269741164645,314.3376978116783,16.077350269189626,15.408248290463863,3.408248290463863,7.904700538379251,7.454124145231932,1.4541241452319311,1.0791241452319311,1.0791241452319311,0.340593108923948,0.340593108923948,0.0,0.0,-0.33,2429.2807875779645,0.6867819186500671,1.645048191472803,2.375467372134038,61.585129701870144,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.55567635188704,6.851892117295679,21.86409314343941,0.0,21.24363985811446,5.783244946364939,0.0,0.0,5.41499046939678,27.40756846918272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.41499046939678,43.85667114322538,0.0,0.0,0.0,0.0,17.07,38.60580388494444,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.5129861111111,0.0,11.784236111111111,0.0,-3.946180555555555,-2.305555555555556,0.0,0.0,-15.12881944444445,0.0,0.833333333333333,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.6215000000000002,30.13599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Chlorophenol ,-0.7,-24.0150162,4.05351732,-24.32681964,3.498,0.0,-10.45,-6.3965,-8.4232,2827.353353,78777.048036,84.33719,0.0505,7.253379629629629,7.253379629629629,0.267777777777777,-0.443518518518518,0.5671077548351331,128.55799999999996,123.518,128.00289246,42.0,0.0,0.293092086705269,-0.507965185846035,0.507965185846035,0.293092086705269,1.5,2.125,2.625,11.282955509410446,-0.089323767465999,0.51206202567178,-2.160436826865578,0.7226441475677701,-1.948646129700572,2.880028156278213,-0.750961274173993,2.126871930032342,3.563757676047911,324.3632272522796,10.171208396324303,8.78621276347309,4.5421417094915455,6.00210641759854,4.301354672200408,2.271070854745772,1.143106381736545,1.521070854745772,0.571553190868272,0.760535427372886,0.285776595434136,0.380267713686443,-0.6900000000000001,701.8677369106731,1.9207020043408791,2.052669547891518,1.138019488647966,59.64042585754096,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,11.600939890232516,24.16967483065318,5.022633313741326,5.483034224680881,10.591842415788092,11.600939890232516,1.431199657232634,0.0,0.0,0.0,0.0,29.192308144394502,0.0,5.749511833283905,0.0,0.0,5.749511833283905,11.600939890232516,6.540007848339846,0.0,0.0,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,20.23,29.919186663937083,0.0,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,5.108808191107212,18.515173772146028,35.525455404383976,5.485377928949356,0.0,3.700987654320987,0.0,-0.417222222222221,-1.683487654320986,0.0,0.0,0.0,0.0,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0456,33.1168,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclohexanone,-0.6,-22.02389607,3.72900556,-22.31122451,4.504,0.0,-10.6906,-6.9616,-8.8261,2285.513615,50421.00578,70.936912,0.0574,11.490972222222222,11.490972222222222,1.921180555555554,-3.485208333333333,0.448625540575247,98.14499999999994,88.06499999999998,98.07316494,40.0,0.0,0.132411327598581,-0.299717908973185,0.299717908973185,0.132411327598581,1.2857142857142851,1.8571428571428568,2.428571428571428,-1.540647659012572e-32,-0.191108998962212,-4.554089539844127e-16,-2.687490419831295,-1.958449639873367e-16,-2.600413969551328,-2.817707386011424e-16,-1.104449509524285,2.133197583625371,3.623034549697523,336.99241245190177,14.077350269189626,13.408248290463863,3.408248290463863,7.154700538379251,6.704124145231932,1.7041241452319311,0.9541241452319312,0.9541241452319312,0.477062072615965,0.477062072615965,0.238531036307982,0.238531036307982,-0.33,2005.205728607849,0.7716506956557091,2.101967961325131,1.298148750019123,57.76935754800528,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.372924901329379,12.74584980265876,26.45343536436096,0.0,18.50212274577402,5.783244946364939,0.0,0.0,0.0,31.86462450664689,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,45.57221006834913,0.0,0.0,0.0,0.0,17.07,37.64786945301184,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,72.64203703703703,0.0,11.490972222222222,0.0,0.0,-1.921180555555554,0.0,-17.295162037037038,0.0,0.0,0.833333333333333,7.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,1.0,1.0,1.5196,28.091999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Methylaniline,-0.85,-22.49280436,3.89373796,-22.89437988,2.279,0.0,-9.5174,-5.6237,-7.5705,3085.288831,72776.687156,88.324238,0.056,7.545949074074074,7.545949074074074,0.085925925925925,-2.789259259259259,0.500281999627885,107.15599999999996,98.084,107.073499288,42.0,0.0,0.156215897172465,-0.398720857613116,0.398720857613116,0.156215897172465,1.875,2.875,3.625,7.496246336590677e-17,-0.243503316444772,-9.976163277389604e-17,-2.316438139432654,2.0797079419834178e-17,-2.372217422636769,3.4304201288413285e-17,-0.9456527047860652,2.112956931807527,3.747723312541782,449.8831956932144,13.54145188432738,12.947213595499958,3.9472135954999583,7.586110083065902,6.368033988749896,1.9736067977499792,1.223606797749979,1.223606797749979,0.611803398874989,0.611803398874989,0.333852549156242,0.333852549156242,-0.98,2860.9436856673924,0.9912999200437652,1.8646221994975432,0.997109257083298,61.8970836968933,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.08483741532659,24.500181024319264,9.799661943194222,5.483034224680881,12.418994049847942,5.687386274683562,0.0,0.0,0.0,6.851892117295679,5.719716975726273,29.733126322350174,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,6.851892117295679,15.158761384888534,24.16967483065318,2.823684156656401,0.0,0.0,26.02,42.27240471432942,0.0,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,12.418994049847942,65.29986111111111,0.0,0.0,0.0,-1.409884259259258,0.0,-2.850717592592591,0.0,-2.789259259259259,0.0,0.142857142857142,8.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.5772199999999992,35.59139999999999,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Trichloroacetonitrile,-2.168,-20.79732285,4.7953600000000005,-20.9368317,1.906,0.0,-12.4631,-7.6677,-10.0654,1981.8975,72251.203191,67.809571,0.0424,7.756944444444445,7.756944444444445,1.400462962962963,-1.73611111111111,0.476305852551686,144.388,144.388,142.90963204,34.0,0.0,0.277140764601582,-0.193530095835714,0.277140764601582,0.193530095835714,1.333333333333333,1.5,1.5,35.58251331189531,10.896594376434646,2.156674208958607,-1.9022507550923151,2.22950508640611,-1.922349568239436,6.690458111410401,1.391852718743104,1.351644115153392,3.552734354515761,75.77443751081735,5.207106781186548,2.581107014527639,4.848893852583004,2.560660171779821,1.040553507263819,2.174446926291502,0.609562467917624,2.890794891717179,0.126773138209277,0.380319414627832,0.0,0.0,0.359999999999999,12.16479703638053,6.36,1.880971172022684,4.360000000000002,50.40657150433989,0.0,6.069221312792274,0.0,0.0,3.792535935529771,0.0,0.0,0.0,5.261891554738487,0.0,34.802819670697545,0.0,0.0,0.0,0.0,34.802819670697545,5.261891554738487,0.0,0.0,3.792535935529771,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,34.802819670697545,3.792535935529771,0.0,11.33111286753076,0.0,0.0,0.0,0.0,0.0,23.79,3.792535935529771,0.0,0.0,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,40.06471122543603,-1.73611111111111,14.662037037037036,0.0,7.756944444444445,0.0,0.0,1.400462962962963,0.0,0.0,0.0,0.5,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.88018,25.903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-Decanone,-3.3,-35.68979772091766,3.9796151751316513,-36.187321378879865,4.081624644941536,0.0,-10.773935684390151,-6.794349698945186,-8.7841482237762,6805.816571524891,145158.99780150203,122.65925127582013,0.056535477159973,11.875099933511054,11.875099933511054,2.480492764235323,-4.547647392290251,0.516640527028139,156.26900000000018,136.10899999999998,156.15141526,66.0,0.0,0.129339950282274,-0.300031023494696,0.300031023494696,0.129339950282274,1.272727272727272,2.0,2.727272727272727,-1.091367409812885e-15,-0.248455691423886,-1.591805208428153e-16,-2.6995020263529543,-2.777082978359328e-16,-2.560829839199312,-4.807583800954207e-16,-1.159324119254769,2.502412260211883,6.874717678033681,691.7295642397407,26.077350269189623,25.408248290463863,5.408248290463863,12.904700538379252,12.454124145231932,2.454124145231931,1.2041241452319311,1.2041241452319311,0.488531036307982,0.488531036307982,0.213015518153991,0.213015518153991,-0.33,431758.7041401776,1.133397564195931,7.7734126163391934,9.67,98.28466216079896,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.716516623942574,13.22481701862506,33.788096024733775,0.0,32.20970830747622,5.783244946364939,0.0,0.0,0.0,58.314258543897004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,85.72942966730136,0.0,0.0,0.0,0.0,17.07,64.09750349026194,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.415171123404395,149.05420962506773,0.0,11.875099933511054,0.0,0.0,-2.480492764235323,0.0,-30.82731749181156,-7.704832635865287,0.0,0.9,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,9.0,0.0,0.0,0.0,0.0,3.326000000000002,48.67400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Benzocaine,-2.616,-35.95708310270377,2.84488168306336,-36.46467710013104,7.269252786789606,0.0,-9.934071627643544,-7.089144732428594,-8.511629821619062,5738.527715047934,134122.22342520644,117.82565400947004,0.152589548493879,11.907989890400604,11.907989890400604,0.169082459372638,-3.399903746220713,0.5326180793674541,165.19200000000006,154.10399999999996,165.078978592,64.0,0.0,0.337609725980851,-0.462391311532114,0.462391311532114,0.337609725980851,1.833333333333333,2.583333333333333,3.166666666666666,10.236312744688538,-0.247475550037993,-2.803806018226858e-17,-2.386510980351849,1.986032269267547e-16,-2.414697442957714,0.082279329927728,-1.053231658456747,2.340589625775362,3.432180878748457,610.3599378490327,18.32590893470356,16.763710176427686,5.763710176427685,10.219920232051184,8.23040642444569,2.835979233445774,1.715188421547175,1.715188421547175,0.9596562833895532,0.9596562833895532,0.5053436598487681,0.5053436598487681,-1.509999999999999,39368.71750554159,2.045667672325219,3.758873354833853,1.985036469518851,86.71197625557275,10.456579929526322,0.0,2.823684156656401,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,31.02156694794886,9.799661943194222,20.3469880716346,24.691911300060244,11.656691562635412,0.0,0.0,0.0,6.851892117295679,12.27870221864256,29.733126322350174,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,12.528290530868135,4.736862953800049,0.0,29.546707798596472,24.16967483065318,2.823684156656401,0.0,0.0,52.32,54.80069524519755,4.794537184071822,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,4.736862953800049,15.16051116218838,83.7920388479466,0.0,11.907989890400604,0.0,-1.882872653691105,-1.697975718065004,-3.732894935752077,0.0,-6.719618764172337,0.0,0.222222222222222,12.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,3.0,4.0,0.0,0.0,0.0,1.0,1.4455,46.81090000000002,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,4-Trichlorobenzene",-3.59,-28.03388565,3.95108661,-28.31235977,1.877,0.0,-10.9849,-7.0338,-9.0093,4348.873066,144692.289841,104.510452,0.0774,7.270740740740741,7.270740740740741,0.080864197530863,-0.26753086419753,0.5361021552744021,181.449,178.42499999999998,179.930033136,48.0,0.0,0.06547384247015,-0.084287094457731,0.084287094457731,0.06547384247015,1.111111111111111,1.777777777777777,2.444444444444444,13.66283725842019,-0.088899502867765,0.655237653425437,-2.107079715637889,1.149026769762512,-1.8944798724392984,4.832420061397278,-0.371107242391404,2.081571823985754,3.603567451474547,232.30309024251744,9.464101615137755,7.133893419027682,6.4016802570830444,5.464101615137755,3.566946709513841,3.2008401285415222,1.31694670951384,2.4508401285415222,0.6941876404712061,1.546848635699332,0.347093820235603,0.773424317849666,0.089999999999999,416.3143647971509,4.070130411491974,2.782200281730418,1.751071234522005,72.55611330064539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,18.127256122989884,5.022633313741326,14.157542295993313,4.11227566851066,34.802819670697545,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,4.11227566851066,18.127256122989884,15.067899941223978,0.0,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,0.0,38.91509533920821,21.76135802469136,16.617160493827157,0.0,-0.325802469135801,0.0,0.0,-0.7193827160493811,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,3.6468,41.47200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Triazolam,-4.09,-63.35140895737196,2.454824347581106,-64.24879399948124,7.01851472688854,0.0,-10.354060009775536,-7.899280863715418,-9.126672227717302,21221.56371347632,576851.0269160069,230.3462969124974,0.359165947096496,8.560274943310658,8.560274943310658,0.47605961829176,-2.964928289839982,0.6634881818264521,343.2169999999998,331.12100000000004,342.0439017440004,114.0,0.0,0.15887443274287,-0.280961971597676,0.280961971597676,0.15887443274287,1.173913043478261,2.043478260869565,2.913043478260869,12.65290599660634,-0.243567216973318,0.537742349999996,-2.263522355589183,0.605553879307554,-2.227918979803367,3.019078227075179,-0.946144126025326,3.192358132339071,2.302159139705286,1431.939574862627,26.35892465059366,23.044783328018283,12.556641220055196,16.01846762054779,12.14321205725908,6.899141003277536,4.356408658384091,5.112337604402546,3.031901104605665,3.504356695867199,2.087571365196593,2.413302432689939,-2.169999999999999,30802169.75866264,6.380299741647558,5.476836017977725,2.3467292305180463,159.82296910083016,0.0,12.321264182315872,5.824404497999927,0.0,0.0,0.0,9.559504380427024,0.0,0.0,10.197363616602075,41.32913590345492,31.02156694794886,25.284445279387302,23.73589828298624,16.44910267404264,28.91356478323573,0.0,14.76446326439343,4.992404732635669,13.348751801611623,0.0,75.11790956051956,0.0,5.687386274683562,0.0,0.0,0.0,23.20187978046503,20.47614826716413,6.496859684315945,6.851892117295679,39.224814653436496,47.28933568627873,10.045266627482652,5.687386274683562,0.0,43.07,99.86573263958546,0.0,0.0,0.0,4.567099647791356,0.0,0.0,0.0,0.0,15.189768349237744,39.65098245450768,98.54866733899586,12.373056985911646,3.94996157722348,6.079880325066036,-2.08517573696145,-1.461838309397832,-4.840601978992204,0.0,-5.841727979623303,0.0,0.117647058823529,23.0,0.0,4.0,0.0,1.0,1.0,2.0,1.0,3.0,4.0,0.0,6.0,2.0,0.0,0.0,0.0,4.0,4.233520000000003,91.90100000000002,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Benzenediol",0.62,-24.03968554284412,4.1863996308172045,-24.36929802827205,3.370523235222308,0.0,-10.118548189128068,-5.93211821129156,-8.025333200209813,2372.544544469227,57246.34051548451,76.77384288034094,0.044299316466268,7.277824074074074,7.277824074074074,0.494444444444443,-0.5386574074074071,0.49072766890152,110.11199999999997,104.06399999999998,110.036779432,42.0,0.0,0.293293620567296,-0.504260124670252,0.504260124670252,0.293293620567296,1.25,1.75,2.125,11.153097143524876,-0.092697293193933,0.311715902834074,-2.186249037193529,0.418948599365274,-1.9679905166472704,1.285539294384231,-0.764738480131926,2.195930918874497,3.565685835546343,331.0747413207328,10.87831517751085,9.816496580927726,3.8164965809277263,6.540111220059325,4.724744871391589,1.9082482904638631,1.1582482904638631,1.1582482904638631,0.6207908118985981,0.6207908118985981,0.289562072615965,0.289562072615965,-1.18,1205.566074462099,1.405575872332865,1.738120536196337,0.7293748574130681,55.62303414115035,10.217616382214423,0.0,11.49902366656781,0.0,2.862399314465268,0.0,0.0,0.0,0.0,0.0,12.08483741532659,12.08483741532659,0.0,5.483034224680881,15.700650606895303,0.0,2.862399314465268,0.0,0.0,0.0,0.0,24.16967483065318,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,13.080015696679691,0.0,0.0,5.483034224680881,24.16967483065318,0.0,0.0,0.0,40.46,35.66869849722099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,8.34543353914615,42.16972222222222,0.0,0.0,7.955648148148148,0.0,-0.988888888888888,-2.136481481481481,0.0,0.0,0.0,0.0,8.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,1.0,1.097799999999999,29.771599999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Reverse Transcriptase inhibitor 1,-2.62,-52.9274115426844,2.491590845941175,-53.71398918162484,4.014551594133374,0.0,-10.00918606242406,-7.517585679915859,-8.763405519618306,13582.33007018482,324818.8341318972,182.26045079342992,0.347419347541348,13.353553004535144,13.353553004535144,0.049249811035525,-3.521449357520788,0.7826475690361221,254.2930000000001,240.18099999999995,254.116761068,96.0,0.0,0.261388039881779,-0.30889687167067,0.30889687167067,0.261388039881779,1.31578947368421,2.105263157894736,2.894736842105263,11.18339240623979,-0.248251942861859,7.236303450172385e-17,-2.4876896161138102,1.9905855486587448e-16,-2.5165634698605963,1.891215568355705,-1.033215018089589,2.752005464884291,2.6625240647728363,1174.4434072047195,25.41976706183824,23.197102672463693,9.197102672463696,14.835128648705794,11.940192122731723,4.940192122731722,3.405810345283305,3.405810345283305,2.415195050345851,2.415195050345851,1.602340481846431,1.602340481846431,-2.429999999999999,6047972.329957611,3.78672891970993,4.348447027508967,1.659159961526908,130.73250703431103,9.799819461700956,5.817862777835028,5.817862777835028,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,31.02156694794886,36.78454545558948,19.47538910340188,23.9851569704549,23.23029155970512,0.0,9.967957041894415,0.0,6.851892117295679,23.272506046299146,42.07891674397969,0.0,0.0,9.799819461700956,17.323111830353618,0.0,0.0,29.34782335584412,0.0,0.0,36.40050057944758,36.5154652522827,0.0,0.0,0.0,49.330000000000005,85.63378700557868,4.794537184071822,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,9.967957041894415,19.19061978638308,110.33243665753338,0.0,20.642131046863184,0.0,-2.027502362055933,-3.576797524565381,-3.933890516082974,-1.905676597799613,-10.447367370559338,0.0,0.214285714285714,19.0,0.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,0.0,5.0,3.0,0.0,0.0,0.0,3.0,2.224599999999999,73.88750000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dimethyl sulfide,-0.45,-10.57177961,4.35159296,-10.69150788,2.693,0.0,-9.7133,-5.3617,-7.5375,923.585997,27801.858677,47.83051,0.0253,6.523726851851852,6.523726851851852,0.013888888888888,-2.411458333333333,0.402816810785529,62.137000000000015,56.089,62.019021192,20.0,0.0,0.03436968521684,-0.168861687524513,0.168861687524513,0.03436968521684,2.0,2.666666666666666,2.666666666666666,-1.835053059589256e-15,-0.244322203247323,-0.101279226977937,-2.278768806675928,-1.5380422671987542e-16,-2.235371855475538,-1.706986570580216e-16,-0.8786180286668611,1.143155878465832,3.746417931251032,76.2114326716684,7.707106781186548,7.408248290463863,2.224744871391589,3.707106781186547,3.408248290463863,1.224744871391589,0.102062072615965,0.306186217847897,0.0,0.0,0.0,0.0,0.35,27.435741083179973,0.265342966761088,2.35,2.350000000000001,33.657126168598275,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,0.0,12.367848202232915,8.224551337021321,0.0,8.224551337021321,11.761884949391115,0.0,0.0,0.0,0.0,12.367848202232915,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,12.367848202232915,0.0,0.0,8.224551337021321,0.0,0.0,0.0,0.0,0.0,12.367848202232915,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,39.14236111111112,0.013888888888888,0.0,0.0,0.0,0.0,0.0,-4.822916666666666,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.9792,19.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Bromotoluene,-2.23,-22.6361711,4.27266653,-22.99011649,3.877,0.0,-10.8342,-6.5615,-8.6979,3708.182586,117870.79018,97.734313,0.0539,7.448449074074074,7.448449074074074,0.10324074074074,-2.560300925925925,0.5624635581750881,171.03700000000006,163.981,169.973112324,42.0,0.0,0.063469470935209,-0.061925959628569,0.063469470935209,0.061925959628569,1.625,2.375,3.125,10.310024665371724,-0.243472682669176,-7.448443594069916e-17,-2.272874239402072,1.444982463460855e-18,-2.130299204358375,1.814730016576684,-0.945165379138364,2.094639700632517,3.680735719882674,379.775331807026,11.964101615137752,10.877964473009229,5.463961012123932,6.675426480542942,5.438982236504613,2.731980506061965,1.188982236504613,1.981980506061965,0.6417366773784601,1.236485379546474,0.297245559126153,0.495495126515491,-0.3,1235.837423373185,1.599578879170716,2.313561483685833,1.099772905930649,67.49868634070964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.057200020939234,18.45776231665597,8.584995184343075,5.483034224680881,9.59530989319154,15.929943897949348,0.0,0.0,0.0,6.851892117295679,0.0,34.20584583818259,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,6.851892117295679,15.158761384888534,28.64239434648559,0.0,0.0,0.0,0.0,24.979148240285564,0.0,0.0,16.078589715192702,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,50.9361111111111,2.880949074074074,0.0,0.0,-0.381018518518518,0.0,-1.875740740740739,0.0,-2.560300925925925,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.7575200000000013,38.87900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-O-Ethyl carbamate,0.85,-21.084923958006776,6.200458853050744,-21.3013239419004,3.899421546427092,0.0,-11.571470443157114,-5.370974990830082,-8.471237793399476,1407.740888549916,29737.04310187724,55.439711260358976,0.004734923594122,10.443819444444443,10.443819444444443,0.552013888888889,-3.190046296296296,0.495019394346944,89.09399999999997,82.038,89.047678464,36.0,0.0,0.403975834245156,-0.450008127770568,0.450008127770568,0.403975834245156,2.666666666666666,3.5,4.0,-2.4650362544201115e-32,-0.247443295081982,-2.0294463069118918e-17,-2.386710172753295,3.140036181328944e-33,-2.541093866081546,2.6581502415746213e-17,-1.053600694481417,1.827581905703802,4.435198622708063,198.40456059498163,10.861807319565798,9.763710176427685,2.763710176427684,5.577185821959347,4.48040642444569,1.085979233445773,0.47003166440032,0.47003166440032,0.138341249433413,0.138341249433413,0.043655106562715,0.043655106562715,-0.73,288.75794110120086,0.756516723891825,2.504192037470726,3.269999999999998,46.0350000488375,10.456579929526322,0.0,2.823684156656401,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,0.0,6.851892117295679,4.11227566851066,9.300502355256729,19.20887707537937,6.093240070938415,0.0,0.0,5.719716975726273,6.851892117295679,6.558985242916289,0.0,0.0,0.0,5.719716975726273,4.794537184071822,0.0,0.0,12.652225313854704,4.736862953800049,0.0,13.705684898146778,0.0,2.823684156656401,0.0,0.0,52.32,25.22383440687665,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,9.677476937507503,49.79851851851851,0.0,10.443819444444443,0.0,-0.552013888888889,0.0,0.0,-1.6934027777777771,-6.33025462962963,0.0,0.6666666666666661,6.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,3.0,2.0,0.0,0.0,0.0,0.0,0.1016,21.2094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-megestrol acetate,-5.35,-84.04910998,2.62626969,-85.15608447,2.409,0.0,-10.3972,-7.7709,-9.084,32570.560717,746675.923931,270.296369,0.3497,14.490624903804235,14.490624903804235,2.275790952649043,-5.793147990677754,0.654195014587274,384.5159999999995,352.2600000000001,384.2300595040009,152.0,0.0,0.303141909102153,-0.450640537796187,0.450640537796187,0.303141909102153,1.25,2.107142857142857,2.821428571428571,6.142900072664205e-16,-0.245989360285341,-1.608470527888476e-16,-2.90689801476914,-7.660742846836339e-17,-2.854576145255494,4.4533272345369373e-17,-1.113162604535111,3.095709314181212,2.765940462114073,2024.5486630161872,48.248558665513926,45.63299316185545,13.632993161855453,25.75261230250229,23.520620726159656,7.520620726159658,6.103954059492991,6.103954059492991,4.55923680533711,4.55923680533711,3.25562817825917,3.25562817825917,-1.71,224793180256.6945,4.476195044430214,6.141666395623698,2.38729327796658,212.28755651547417,4.736862953800049,0.0,17.167540703713566,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,25.328960510696195,80.2904485428291,59.762564173128496,2.74151711234044,62.98474830346262,17.535795180681728,0.0,0.0,28.511853994882795,78.09806080543835,0.0,23.25035255220967,0.0,0.0,0.0,0.0,0.0,0.0,23.13684599166541,19.120474506015512,28.511853994882795,116.36128379190156,23.25035255220967,0.0,0.0,0.0,60.440000000000005,147.39606253321256,25.349680001577223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,32.89820534808528,284.15037697822123,0.0,41.29348386953836,0.0,-21.464309090180308,-25.739756083710503,-4.965474476521554,-31.79095914599772,-24.06669538468289,0.0,0.708333333333333,28.0,0.0,4.0,4.0,0.0,4.0,0.0,0.0,0.0,4.0,0.0,4.0,7.0,2.0,0.0,2.0,4.0,4.575300000000004,106.41100000000009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dimethyl-3-pentanol",-1.22,-27.22656266945973,11.92259492264522,-27.58333389638002,2.20280878333046,0.0,-10.78025048831798,1.14232802910811,-4.819006284897016,3798.019765113609,78988.56263594722,91.02660399051796,0.0,7.875,7.875,3.675833333333333,-4.3125,0.581408617913256,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210472791611859,-0.392596434224989,0.392596434224989,0.210472791611859,1.375,1.875,2.125,-0.059082751205349,-0.249141064531123,-0.439303573126152,-2.719624230101216,-0.45464811929701,-2.713461351046678,-0.2198151386643,-1.163462512518427,2.294610930964607,7.17189643942775,383.0072844499772,20.207106781186543,19.908248290463863,3.908248290463863,10.060660171779825,9.612372435695796,1.7041241452319311,1.0791241452319311,1.0791241452319311,0.454124145231931,0.454124145231931,0.125,0.125,-0.04,24231.091430986256,0.731455280506015,3.079539221938775,2.314107219514658,74.28933572721743,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,27.40756846918272,11.787915370726155,19.19061978638308,7.450776583120208,25.67018653366051,0.0,1.431199657232634,0.0,11.787915370726155,33.48758649613271,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,11.787915370726155,47.96894681173605,0.0,0.0,0.0,0.0,20.23,45.27550186685885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,117.26166666666664,0.0,0.0,3.675833333333333,0.0,-8.445833333333336,0.0,-4.3125,-15.929166666666672,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.6593,35.68279999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Napthalene,-3.6,-25.47592216,3.24874424,-25.9830942,0.0,0.0,-10.2576,-7.0088,-8.6332,4387.889614,110338.581458,107.688803,0.1211,7.691666666666666,7.691666666666666,0.174074074074073,-0.502286470143612,0.5114311994891171,128.17399999999995,120.10999999999996,128.062600256,48.0,0.0,0.062923841582583,-0.061629711446875,0.062923841582583,0.061629711446875,0.7000000000000001,1.0,1.3,10.78305155739162,-0.092844153995634,0.306997907663866,-2.216727340601077,0.416517569864224,-2.010140868647076,2.438728816914153,-0.425017885447839,2.350090679770045,3.21612464494415,562.85273182753,13.773502691896258,13.0,5.0,8.285468820183675,6.75,2.75,1.75,1.75,1.125,1.125,0.6875,0.6875,-1.299999999999999,8859.84186273307,1.646471320501771,2.143052886105772,0.7805335436910601,71.35283165257466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,10.772448428929591,0.0,10.96606844936176,10.96606844936176,10.772448428929591,0.0,0.0,0.0,0.0,0.0,48.33934966130636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,48.33934966130636,0.0,10.772448428929591,0.0,0.0,48.33934966130636,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,60.809145880574434,0.0,0.0,-0.348148148148147,0.0,0.0,-3.794331065759635,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.839800000000001,43.94800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-N-Ethylaniline,-1.7,-25.652121857921493,3.693080645894698,-26.095287327857385,2.7667597913628983,0.0,-9.421800729733883,-5.728734445279257,-7.5752451526591695,4036.805302865584,93599.21927250607,100.24891524854048,0.066896172746749,7.565740740740741,7.565740740740741,0.194259259259259,-3.224556523998489,0.6315618337185981,121.18299999999992,110.09499999999996,121.089149352,48.0,0.0,0.160037483647233,-0.385324832113412,0.385324832113412,0.160037483647233,1.777777777777777,2.555555555555555,3.222222222222222,-1.3188355159774933e-15,-0.24747944182074,-3.283784375036803e-16,-2.492263433905639,-2.570979003913997e-16,-2.5230123556102173,-1.301850022180769e-16,-1.037985955050832,2.322408978030132,3.568311289047386,505.2002665199224,16.04145188432738,15.447213595499958,4.447213595499958,8.836110083065902,7.644427190999917,2.197213595499958,1.197213595499957,1.197213595499957,0.6545084971874731,0.6545084971874731,0.355205098312484,0.355205098312484,-0.98,11170.787184324934,1.092515399695488,3.126921794878097,1.7620129800279671,71.2238816659825,5.309813353288376,0.0,1.4118420783282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.93672953262227,19.03803873985061,6.853792780851101,15.1194276400304,5.687386274683562,0.0,0.0,0.0,6.851892117295679,11.80667303760432,30.21209353831648,0.0,0.0,5.309813353288376,5.687386274683562,0.0,0.0,6.496859684315945,0.0,0.0,20.55947767899788,30.21209353831648,1.4118420783282,0.0,0.0,12.03,49.248231614611655,0.0,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,15.1194276400304,80.84728753306878,0.0,0.0,-0.194259259259259,-0.82210648148148,0.0,-3.899047619047618,0.0,-6.431874173280425,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,2.1184,40.60570000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenytoin,-4.097,-52.26638962,3.80273044,-53.09108256,4.571,0.0,-10.9801,-7.1774,-9.0787,13152.370951,323570.380849,181.665833,0.117,13.156878306878305,13.156878306878305,0.204208238851096,-3.097453703703703,0.800194534536788,252.27300000000005,240.177,252.089877624,94.0,0.0,0.322408725065588,-0.315682199106775,0.322408725065588,0.315682199106775,0.894736842105263,1.368421052631579,1.736842105263158,11.282955509410447,-0.093519313505178,0.5390319210780771,-2.40830141860442,0.5957015568007521,-2.566214151976973,2.665696160542925,-0.5040052936838231,2.89902436114916,2.680102533305212,1056.051290767042,23.73760430703402,21.210923771927643,9.210923771927645,14.237604307034015,10.947102672463696,5.052675481463779,3.521743744618486,3.521743744618486,2.493653252825969,2.493653252825969,1.69652914916103,1.69652914916103,-2.619999999999998,4224748.201502671,4.198083082794588,4.242357076046296,1.688635569813371,126.97602034901564,5.309813353288376,0.0,8.362609409039747,0.0,5.9071797293515065,6.031114512338072,10.104350537360196,4.794537184071822,0.0,0.0,60.42418707663295,11.126902983393991,0.0,13.7075855617022,26.120344086502243,11.938294241689578,0.0,10.619626706576751,0.0,5.538925252383345,0.0,71.55109006002695,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,11.938294241689578,10.333462436455168,0.0,24.83448854509619,60.42418707663295,2.823684156656401,0.0,0.0,58.2,89.02830955409988,9.589074368143644,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,95.5534819328966,0.0,25.502979182413704,-0.5291581632653061,-5.069434051398336,-1.634665532879818,-11.239870034433526,0.0,0.0,0.0,0.066666666666666,19.0,2.0,4.0,0.0,1.0,1.0,2.0,0.0,2.0,2.0,2.0,4.0,2.0,0.0,1.0,1.0,3.0,1.7695999999999992,70.33840000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"7,12-Dimethylbenz(a)anthracene",-7.02,-50.98983848,2.27354763,-51.96702575,0.362,0.0,-9.5809,-7.3074,-8.4441,17085.617223,429641.584386,210.54249,0.3819,8.61310941043084,8.61310941043084,0.499372218023011,-3.17920032596372,0.276865194229367,256.34800000000007,240.22,256.125200512,96.0,0.0,0.062956817357629,-0.061628990047423,0.062956817357629,0.061628990047423,0.65,1.3,2.05,10.65383727314326,-0.245939765238887,2.588094362438276e-16,-2.353820476631309,1.588466796201374e-16,-2.174782805633033,2.38298756152908,-0.9452767978056872,2.771171316199564,2.698207629461001,1641.923144051141,27.392304845413268,26.0,10.0,16.350852961085884,13.75,5.75,4.25,4.25,3.1875,3.1875,2.28125,2.28125,-2.339999999999999,34408157.198938444,3.647168028467606,4.076023614773041,1.421397309801572,140.68580894618074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,57.14803250477413,8.224551337021321,13.7075855617022,21.93213689872352,32.31734528678877,0.0,0.0,0.0,13.70378423459136,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,33.05903988211751,60.42418707663295,0.0,32.31734528678877,0.0,0.0,117.57221958140708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,131.92063159499463,0.0,0.0,-3.5234869719492723,-1.572831632653061,0.0,-7.981477106038567,0.0,-6.342835884353744,0.0,0.1,20.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,5.7630400000000055,88.43400000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dialifor,-6.34,-71.5667187799907,1.844139798848679,-72.33318047446346,5.281480659141244,0.0,-10.763524784872844,-8.919351119479005,-9.841395455319931,26149.109681632384,776299.2444223134,254.3150827821657,0.5182218782818431,13.279003921012848,13.279003921012848,0.325512566137566,-5.362795711906161,0.379330692609995,393.8539999999999,376.71800000000025,393.0025143340004,126.0,0.0,0.262078245600531,-0.321918383571829,0.321918383571829,0.262078245600531,1.391304347826087,1.9130434782608687,2.347826086956522,11.12219658140094,-0.249073853243908,9.154903486299461e-18,-2.513659907929971,3.083620870027614e-16,-2.58467535180904,1.9137847942794872,-1.055013582964096,2.970156906205622,2.836185696775157,1219.873831286964,31.81747276626628,27.72188140679232,14.005230705666143,17.457430426625542,13.86072009925443,9.798416579428627,3.520558027587197,9.663819665168704,2.318501633634058,6.675407505492132,1.50753087147279,5.021864617056615,-0.43,57861718.76465582,6.380016969790055,8.098713693100702,3.978082075872248,173.0077944337492,9.047494323423637,5.349924452170425,0.0,5.693537600778055,11.814359458703011,0.0,14.48898409899412,0.0,0.0,11.600939890232516,12.08483741532659,48.97720253466976,10.96606844936176,42.41380719813228,41.93946414646104,52.29741783446539,0.0,4.899909730850478,0.0,19.053708686761784,18.950077209206285,35.29657781404717,0.0,0.0,0.0,0.0,0.0,28.67620228712373,41.0142708509302,20.85435041206228,0.0,57.72265704102279,24.16967483065318,0.0,0.0,0.0,55.84,102.1899855656095,9.589074368143644,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,55.75818575718859,140.3513378654441,10.004382042426023,26.232495275888127,-3.712129157218443,-7.362938537554941,-7.087416068279166,-4.053456958222017,0.0,-15.122274462483706,0.0,0.428571428571428,23.0,0.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,6.0,0.0,9.0,10.0,0.0,0.0,0.0,2.0,3.878200000000003,96.57800000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-triamcinolone diacetate,-4.13,-106.69497208477296,2.583633714577946,-107.85986270806146,5.794381314459061,0.0,-10.56026238979224,-7.976652475887453,-9.268441880397472,40461.69089175734,928586.0594718975,298.1763517320061,0.382112221094685,20.178359197195096,20.178359197195096,2.258098260679378,-6.377965469692114,0.5855060519155001,478.5129999999997,447.2650000000002,478.2002961720008,186.0,0.0,0.302565694694683,-0.458953120044018,0.458953120044018,0.302565694694683,1.38235294117647,2.205882352941176,2.88235294117647,10.13670732851176,-0.245977623860581,6.740118003074306e-18,-2.89813040992075,6.27222223644727e-18,-2.930333157494063,2.7242159806700157e-16,-1.098764381747204,3.22371179172351,2.6964547022976992,2211.1082815500304,51.9472292782632,47.14395079672013,16.14395079672013,28.29043486549832,24.046720269751656,8.73022368882393,7.037257328510971,7.037257328510971,5.227034288048417,5.227034288048417,3.678720407510577,3.678720407510577,-2.39,2810535962843.692,6.880358687715146,7.812620009868033,3.086801125193764,240.4499388828264,19.69134228981452,6.080018026949988,23.61204081901059,8.645644260830208,0.0,11.9386105759037,19.178148736287287,4.39041504767482,0.0,0.0,18.477068393400515,50.341692900047406,60.5844110944929,15.675327920141529,83.011904202713,23.50510046863358,2.862399314465268,0.0,22.61789630951972,76.32911475812956,6.558985242916289,23.72931976817597,0.0,0.0,0.0,4.39041504767482,0.0,0.0,66.57394809185891,28.651874643887385,22.61789630951972,92.65126620343656,23.72931976817597,0.0,0.0,0.0,127.20000000000002,152.7404165473751,25.349680001577223,9.184952231746642,0.0,0.0,0.0,0.0,0.0,0.0,19.69134228981452,31.64832899403989,294.772945176928,0.0,54.04512020579215,8.230548090352606,-26.575201530911684,-24.45596881382702,-7.224030320787209,-34.45266141377097,-24.757418060442543,0.0,0.68,34.0,2.0,8.0,4.0,0.0,4.0,0.0,0.0,0.0,8.0,2.0,9.0,10.0,3.0,0.0,3.0,4.0,1.7620999999999991,115.88160000000003,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-"1,2,4,5-Tetrabromobenzene",-6.98,-30.18845702,3.24875203,-30.45783657,0.0,0.0,-11.7918,-8.5431,-10.1675,7879.530809,376353.240226,143.888901,0.1977,7.585324074074074,7.585324074074074,0.323842592592592,0.323842592592592,0.5587235867194691,393.698,391.682,389.68899846400006,54.0,0.0,0.064736559098905,-0.049563737364908,0.064736559098905,0.049563737364908,0.8,1.0,1.2,79.91752621740339,-0.0833384873437,1.47418684369377,-2.103111536298436,1.758896699311396,-1.873561848649854,9.080015091165818,-0.316936779413106,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,6.511857892036909,10.855844048495726,5.464101615137755,3.255928946018454,5.427922024247863,1.5059289460184542,4.677922024247863,0.824393044437798,4.267532440695359,0.412196522218899,2.133766220347679,1.14,416.3143647971509,6.633922145076208,3.695545860825165,2.061452680853266,95.711534542398,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.80461300712399,17.890878063329655,2.74151711234044,2.74151711234044,63.719775591797394,0.0,0.0,0.0,0.0,0.0,29.97571547865624,0.0,0.0,0.0,0.0,0.0,63.719775591797394,0.0,0.0,0.0,2.74151711234044,29.97571547865624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.97571547865624,0.0,0.0,0.0,0.0,63.719775591797394,2.74151711234044,17.51351851851852,12.838796296296296,0.0,0.0,0.0,0.0,0.647685185185185,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,4.7366,57.242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Methyl-2-pentanone,-0.74,-23.033836586909835,3.881184395852615,-23.34538422703277,4.289310280606481,0.0,-10.769909104325691,-6.888769636559898,-8.829379733614012,2607.1796957749584,55860.24256846052,76.02811183481639,0.04971675704205,11.468819444444444,11.468819444444444,2.220138888888888,-3.8940972222222223,0.5150193170931491,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.129595121173715,-0.300019962717253,0.300019962717253,0.129595121173715,2.1428571428571432,2.857142857142857,3.285714285714285,-1.066779585881655e-16,-0.247448781126424,-2.992294104371013e-16,-2.61032113118907,-1.482468337683786e-16,-2.546579974972802,-5.737849044925934e-16,-1.123802571556914,2.092914074948499,6.146307928925497,341.886572833313,16.077350269189626,15.408248290463863,3.408248290463863,7.904700538379251,7.454124145231932,1.4541241452319311,0.829124145231931,0.829124145231931,0.238531036307982,0.238531036307982,0.113531036307982,0.113531036307982,-0.33,2896.5930797287224,0.6867819186500671,2.7794902323950472,5.669999999999999,61.585129701870144,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.745849802658755,22.82202757537201,0.0,21.24363985811446,5.783244946364939,0.0,0.0,5.893957685363079,26.928601253216417,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.893957685363079,43.37770392725909,0.0,0.0,0.0,0.0,17.07,38.60580388494444,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.42706018518518,0.0,11.468819444444444,0.0,0.0,-6.096643518518519,0.0,-3.8940972222222223,-10.988472222222224,0.0,0.833333333333333,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.6215000000000002,30.13599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-cycloate,-3.4,-44.56922255975139,4.310891802525549,-45.13118534421666,3.803978572034551,0.0,-10.37289574038706,-6.062001176549357,-8.217398464637771,10977.532388360189,265330.4377451603,158.10504336702758,0.041000270820522,13.07920020786092,13.07920020786092,0.97037178760393,-4.577971466364325,0.7177212046653041,215.36200000000017,194.194,215.134385292,82.0,0.0,0.281358522577794,-0.330905358287065,0.330905358287065,0.281358522577794,1.642857142857142,2.428571428571428,3.071428571428571,-1.12336214803824e-16,-0.249062405821924,-2.770858879506417e-16,-2.806880559952263,-1.326307409207987e-16,-2.781527429135315,-1.3121753518956928e-16,-1.152280055460022,2.565346821943469,4.203533063290475,824.312564273351,28.8618073195658,27.763710176427686,7.58020675735541,14.74983555276972,13.783192828945731,4.099689409873457,1.8908520576502568,2.648341200615844,1.143129030768427,1.6023857154703092,0.6373360901477491,0.9528640355669992,-0.18,3023928.219834084,1.873382934999098,6.330980784157923,3.192350350333724,120.93168731740276,4.899909730850478,0.0,0.0,0.0,5.239211713172287,0.0,4.794537184071822,0.0,0.0,0.0,37.73255177067493,25.3026988051046,39.92992327607,1.37075855617022,33.58046686364644,17.001096662563402,0.0,4.899909730850478,0.0,51.58630120958789,12.201816569466104,0.0,0.0,0.0,0.0,4.794537184071822,0.0,11.761884949391115,28.35883048183851,0.0,0.0,74.35433842081288,0.0,0.0,0.0,0.0,20.31,85.6891241724679,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.78592967957461,163.02427071523056,-0.97037178760393,12.001954837490548,-2.385128495842781,-3.648561507936511,0.0,-4.577971466364325,-21.373550760582013,-12.070641534391545,0.0,0.9090909090909092,14.0,0.0,2.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,5.0,1.0,0.0,1.0,1.0,3.5141000000000018,62.78100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Ethanethiol,-0.6,-10.57925199,4.62994126,-10.69581604,2.748,0.0,-10.0265,-5.3966,-7.7115,919.581071,27933.504248,47.736381,0.0184,6.706018518518519,6.706018518518519,0.045138888888889,-2.695023148148148,0.396503490791732,62.137000000000015,56.089,62.019021192,20.0,0.0,0.102201111027125,-0.179652169871682,0.179652169871682,0.102201111027125,3.333333333333333,4.333333333333333,4.333333333333333,-0.030034863744326,-0.247375666907223,-0.779687132828293,-2.370438498387326,-0.609022669851443,-2.316027882497162,-0.126965477292224,-1.020803981000413,1.636452797660028,4.144726366744758,93.72120767599532,7.707106781186548,7.408248290463863,2.224744871391589,3.810660171779821,3.362372435695794,0.862372435695794,0.102062072615965,0.306186217847897,0.0,0.0,0.0,0.0,0.35,49.09358392980085,0.265342966761088,2.35,2.350000000000001,34.369978674439025,0.0,1.123799173032188,0.0,0.0,0.0,0.0,0.0,0.0,12.53269603815698,0.0,6.851892117295679,5.704956885150159,6.853792780851101,0.0,6.853792780851101,12.53269603815698,1.123799173032188,0.0,0.0,6.851892117295679,5.704956885150159,0.0,0.0,0.0,0.0,0.0,0.0,12.53269603815698,6.828756058182346,0.0,0.0,13.705684898146778,0.0,0.0,0.0,0.0,0.0,12.556849002445835,0.0,0.0,12.53269603815698,0.0,0.0,0.0,0.0,0.0,0.0,7.977591953883289,39.51099537037037,-0.045138888888889,0.0,0.0,-2.4375,0.0,0.0,0.0,-2.695023148148148,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,0.936099999999999,19.527,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,1,2-Trichloroethane",-1.48,-19.45854796991252,5.891638204522583,-19.534799216248164,2.166688376171896,0.0,-11.592235030543772,-5.700624748406183,-8.646429889474978,1867.5324082802244,66872.0975350643,65.36715253524892,0.008842584161948,6.607253086419753,6.607253086419753,2.269290123456789,-2.392746913580246,0.480257548498736,133.40500000000003,130.381,131.930033136,32.0,0.0,0.120828725015944,-0.123771711475879,0.123771711475879,0.120828725015944,2.0,2.2,2.2,13.06079275712442,-0.165144988334291,-0.034877412427639,-2.26793793167694,0.441125295525725,-2.339638957894464,3.570558346505878,-0.722883275884415,1.2532975784630431,4.020391543176799,67.50977500432694,7.0,5.133893419027682,4.4016802570830444,3.25,2.31694670951384,1.9508401285415224,0.354901926185491,1.493277207127904,0.071428571428571,0.642857142857142,0.0,0.0,0.8699999999999991,21.30605883387173,2.24774250890826,3.075338809034907,4.87,50.22890332337463,0.0,4.81232132945174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,2.74151711234044,7.202865279543929,4.11227566851066,34.802819670697545,0.0,0.0,0.0,4.81232132945174,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,10.644428052825448,0.0,0.0,4.11227566851066,0.0,0.0,0.0,0.0,0.0,10.644428052825448,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.91509533920821,19.73533950617284,14.76003086419753,-2.269290123456789,0.0,0.0,-2.392746913580246,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,2.0289,26.213999999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pyrolan,-2.09,-52.43955890740105,3.7090682285461742,-53.180103832748415,6.234432689085198,0.0,-10.460141851836628,-6.751062399379042,-8.605602125607835,12506.51921922874,293754.13979200635,174.0529388689414,0.102651062803917,12.479334425128076,12.479334425128076,0.249342876039304,-3.542695853912938,0.8148193006883601,245.2820000000001,230.16199999999995,245.11642672,94.0,0.0,0.415543532282129,-0.391003103867577,0.415543532282129,0.391003103867577,1.444444444444444,2.222222222222222,2.8888888888888893,10.958352826739114,-0.246375102693973,8.47756010913711e-18,-2.443493866735619,1.930364047405159e-16,-2.585418974068185,0.9873479222797412,-0.9967848519949792,2.925522726767249,2.840867709686454,1055.6552469033045,25.842416792648606,23.6581373674276,8.658137367427601,14.707137116633938,11.904013222195667,4.404013222195669,2.867549347192754,2.867549347192754,1.6828702896028291,1.6828702896028291,1.022594723379046,1.022594723379046,-2.299999999999999,4400688.306512367,3.376103852162924,4.91203866901672,2.505042569352334,126.66495774237946,9.636772684650529,0.0,0.0,5.879988336435371,0.0,6.093240070938415,0.0,9.476340119217006,5.098681808301038,0.0,18.127256122989884,18.93672953262227,32.33089951375977,19.60586560655334,30.092778480425164,6.093240070938415,0.0,14.6803944742967,0.0,6.851892117295679,13.951653800564491,41.94844024082823,0.0,11.567374611118932,4.736862953800049,4.794537184071822,5.879988336435371,0.0,34.725288345799605,0.0,6.851892117295679,26.255306337401755,36.25451224597977,0.0,5.687386274683562,0.0,47.36000000000001,85.31251057159625,4.794537184071822,0.0,4.6818029351451855,0.0,0.0,0.0,0.0,0.0,5.098681808301038,25.298241296353343,118.247673305714,0.0,11.862013993869152,3.5433437263794403,-1.839309334845049,-1.163744803476946,-5.494215819879374,-2.047121651129588,-10.191972749964954,0.0,0.23076923076923,18.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,0.0,5.0,5.0,0.0,0.0,0.0,2.0,2.24112,68.01200000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Hydroxybenzamide,-1.82,-29.627775440568406,3.686120444364337,-30.041064863212068,7.534532075706318,0.0,-10.678305774154968,-6.992221907116028,-8.835313723729984,3612.424441392668,86891.92491527245,94.47221425883704,0.092475216030835,11.400445956160242,11.400445956160242,0.348817082388511,-1.306249999999999,0.591271220835695,137.13800000000006,130.082,137.047678464,52.0,0.0,0.293130683440804,-0.507121915735097,0.507121915735097,0.293130683440804,1.8,2.6,3.3,11.202413327077457,-0.140291449602318,0.215149036559634,-2.216387391404818,0.349118523545292,-2.487168973148828,2.116286297431761,-0.749354470540426,2.293441923803925,3.637125670095916,476.0253935187034,13.325908934703554,11.763710176427685,4.763710176427685,7.82347362264446,5.684530569677621,2.381855088213842,1.509276709640414,1.509276709640414,0.866958580414903,0.866958580414903,0.451618878616175,0.451618878616175,-1.51,4279.562629818124,1.985036469518851,2.389632707443791,1.074893622984051,68.12956880692468,10.828525166833488,5.749511833283905,2.823684156656401,0.0,7.3383793865841405,0.0,4.794537184071822,0.0,0.0,0.0,12.08483741532659,12.08483741532659,0.0,11.046485716377877,18.21006375651632,5.9071797293515065,1.431199657232634,0.0,5.719716975726273,0.0,0.0,29.733126322350174,0.0,5.749511833283905,5.719716975726273,0.0,5.749511833283905,0.0,12.447187577691352,0.0,0.0,15.841022900449696,24.16967483065318,2.823684156656401,0.0,0.0,63.32000000000001,41.38981788498558,4.794537184071822,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,5.108808191107212,9.737918038569916,49.64817554799697,0.0,11.400445956160242,3.989074074074073,-1.060854119425548,-2.00949074074074,-2.800684051398336,0.0,0.0,0.0,0.0,10.0,3.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,3.0,2.0,0.0,0.0,0.0,1.0,0.4911,36.62470000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Nitrotoluene,-2.33,-29.51908216,2.53468251,-29.9081817,7.249,0.0,-11.3613,-8.8266,-10.094,3558.839411,84805.789785,92.879178,0.2698,10.712668178382463,10.712668178382463,0.799328703703703,-2.973425925925926,0.437911865691449,137.13800000000006,130.082,137.047678464,52.0,0.0,0.271791321288604,-0.258300941022593,0.271791321288604,0.258300941022593,1.7000000000000002,2.4,3.0,11.153939498004377,-0.243472990681104,1.875667645001712e-16,-2.249220416449056,0.03255681803386,-2.153765184679663,2.577914684450589,-0.9452501107691992,2.171245342346796,3.85584080717278,496.2211814320376,13.54145188432738,11.763710176427685,4.763710176427684,7.586110083065902,5.838755169420089,2.33875516942009,1.480716582835027,1.480716582835027,0.8502792841475391,0.8502792841475391,0.442832338813786,0.442832338813786,-1.38,3005.0035538079665,2.051422664727745,2.473196903670744,1.127136218871358,68.28411445756807,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,18.127256122989884,6.851892117295679,15.718145867870948,10.406345273498552,14.51862094200921,5.687386274683562,0.0,0.0,0.0,6.851892117295679,0.0,39.84744459111575,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,16.966210386061253,15.158761384888534,24.16967483065318,0.0,0.0,0.0,43.14,47.195715763147085,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,50.45987197656841,0.0,9.601117252456536,10.712668178382463,-2.065277777777777,0.0,-3.484953703703702,0.0,-2.973425925925926,0.0,0.142857142857142,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,1.90322,37.83340000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"5,5-Diisopropylbarbital",-2.766,-47.7101016533645,3.5357670913399533,-48.279947938934576,1.456195556341194,0.0,-11.401291081758268,-7.865481511063274,-9.633386055340695,8795.548448474157,194874.8904059306,139.50166897897444,0.118218598152638,13.040416666666664,13.040416666666664,1.004027777777779,-4.773402777777778,0.659800497039643,212.2490000000001,196.12099999999995,212.116092372,84.0,0.0,0.327632452228693,-0.276804335874223,0.327632452228693,0.276804335874223,1.133333333333333,1.533333333333333,1.866666666666666,6.119559250983105e-16,-0.249141064531124,-9.698997627608624e-17,-2.726044202374479,-1.5018698169038772e-17,-2.8472166523153133,8.064071549306597e-17,-1.125564537705347,2.53704427830519,4.595059777570795,699.4268409089642,25.386751345948127,23.119172062391502,7.119172062391505,13.29743494847109,11.401226817695626,3.50679962669571,2.616486112402,2.616486112402,1.785973999182911,1.785973999182911,1.010649096216639,1.010649096216639,-1.39,755024.3772236245,2.468376957409056,3.639736905613606,1.5150228923572,111.1978308383788,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,27.40756846918272,11.787915370726155,19.19061978638308,0.0,36.39791549525496,17.845473971041084,0.0,10.619626706576751,17.202905840122938,27.40756846918272,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.202905840122938,46.59818825556583,0.0,2.823684156656401,0.0,0.0,75.27000000000001,73.07557498692347,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.01430394303948,121.9377494331066,0.0,37.91740929705215,-2.008055555555558,-4.773402777777778,-14.720601851851857,-2.136581160241875,0.0,-17.466517384731677,0.0,0.7000000000000001,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,6.0,0.0,1.0,1.0,1.0,0.650799999999999,53.79040000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-2-Ethyltoluene,-3.21,-25.385058464434643,4.621959799329079,-25.84445398185497,1.128782522608684,0.0,-10.425983137187297,-5.803977267266607,-8.115007244796946,4244.2008809750005,98900.88229907524,102.4792144080802,0.036939297989966,7.658449074074074,7.658449074074074,0.8507251511715791,-3.286484315948603,0.5339790665494061,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062570139445683,-0.061984846716096,0.062570139445683,0.061984846716096,1.666666666666666,2.555555555555555,3.333333333333333,-2.201479157617209e-16,-0.248277275697167,-3.2300926167186007e-17,-2.451327827913647,-6.737929755571976e-17,-2.35942869399065,-1.707391798066559e-16,-1.052707073631149,2.26891889848091,3.982106793440158,563.806662790171,16.964101615137753,16.5,4.5,9.13675134594813,8.25,2.25,1.375,1.375,0.8125,0.8125,0.40625,0.40625,-0.78,13461.495824687236,1.048054604102645,2.67433726126968,1.3174550052099931,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.02156694794886,24.35172000201905,10.96606844936176,5.483034224680881,16.44910267404264,0.0,0.0,0.0,0.0,20.076709135920737,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,6.851892117295679,34.42789777473231,24.16967483065318,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,89.0826955782313,0.0,0.0,0.0,-2.052662037037036,0.0,-3.685447373393801,-3.229050925925927,-6.365535241874529,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.55742,40.557000000000016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloroheptane,-4.0,-27.20312681275396,6.899917556657742,-27.54070934837237,2.605740536443465,0.0,-11.190600558117938,-4.290722608773072,-7.740643046317773,4364.209062920839,103975.16177671528,98.56575015279232,0.002697179027509,7.564274691358024,7.564274691358024,3.47953691893424,-4.093611111111112,0.400312487945821,134.65,119.53,134.08622816,50.0,0.0,0.043519418083579,-0.126716969644537,0.126716969644537,0.043519418083579,1.375,2.125,2.75,-2.120522314238107e-15,-0.247666654152042,-0.084963966402328,-2.676597975047538,-1.268387707725045e-16,-2.545085548858165,-2.521350156724451e-16,-1.152244234527088,2.24074038932368,6.370990656665335,399.7221951055423,19.5,18.87796447300923,4.633893419027681,9.5,9.188982236504614,2.06694670951384,0.719491118252306,0.90847335475692,0.297245559126153,0.39173667737846,0.117372779563076,0.16461833868923,0.29,14934.53469484233,0.8867260152631371,7.289999999999996,6.289999999999997,78.30672744360804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,32.3435917226132,6.372924901329379,26.39348506592701,0.0,20.561378342553297,11.600939890232516,0.0,0.0,0.0,38.716516623942574,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,0.0,59.27789496649592,0.0,0.0,0.0,0.0,0.0,44.54862334731628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.162318232785815,109.81306916362225,5.094007634689677,0.0,0.0,0.0,-3.47953691893424,0.0,-19.878558515999,-3.687870252267576,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,3.195600000000001,39.479000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Barbital,-2.4,-41.37823920283264,3.655094060297693,-41.854529873918565,1.570700992511096,0.0,-11.566312869882172,-7.91126701848651,-9.738791950395392,6110.868484961555,136398.2084146742,116.35655642303136,0.099909577606702,12.407083333333333,12.407083333333333,0.8040277777777791,-4.200486111111111,0.6000294014636101,184.19500000000008,172.09899999999996,184.084792244,72.0,0.0,0.327631866616471,-0.276823039749967,0.327631866616471,0.276823039749967,1.307692307692307,1.7692307692307692,2.153846153846153,9.857162818148012,-0.24900632941391,-2.7038742099301082e-17,-2.643761916416924,-2.0792658968434133e-17,-2.804006588083597,9.480377468432424e-17,-1.097236723237247,2.403037401431476,4.054649175325472,570.8302674585516,20.386751345948127,18.119172062391502,6.119172062391505,10.79743494847109,8.901226817695626,3.00679962669571,2.116486112402,2.116486112402,1.410973999182911,1.410973999182911,0.7030336247256831,0.7030336247256831,-1.39,70288.84399187069,2.344612161732343,3.159682518031382,1.298668956980418,92.84806460891434,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,13.70378423459136,12.74584980265876,13.7075855617022,0.0,30.914881270574064,17.845473971041084,0.0,10.619626706576751,5.41499046939678,26.44963403725012,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,40.15721959895233,0.0,2.823684156656401,0.0,0.0,75.27000000000001,60.32972518426472,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,88.52230536659108,0.0,36.31018140589569,-1.608055555555558,-4.200486111111111,-4.651388888888889,-1.936751228269085,-8.350462962962965,-7.8353420256991715,0.0,0.625,13.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,4.0,0.0,1.0,1.0,1.0,0.158799999999999,44.69640000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Bibenzyl ,-4.62,-37.09841052944931,4.5118459829340924,-37.80506405552489,0.7102030656142391,0.0,-10.53563178171134,-6.023755236080508,-8.279693508895924,9181.906567233123,223829.3199206019,153.54432776232105,0.068482861845426,8.228675359032502,8.228675359032502,0.7935923430692541,-3.324910241874528,0.681460202149852,182.2660000000001,168.15399999999997,182.109550448,70.0,0.0,0.062560529202396,-0.062248735987691,0.062560529202396,0.062248735987691,0.7142857142857141,1.071428571428571,1.428571428571428,4.740246670292108e-15,-0.17969961117806,-0.01531974835571,-2.474605571452152,1.7828870973798211e-16,-2.427691919758133,4.813847885398078e-16,-0.923657116912566,2.607845084575267,2.923629996653056,839.4694335720634,21.92820323027551,21.0,7.0,12.600852961085886,10.75,3.75,2.25,2.25,1.3125,1.3125,0.75,0.75,-1.5599999999999992,595892.6018254486,2.162241583013881,4.613424263413075,2.46179545800945,104.88796855670354,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,23.87275278605275,5.483034224680881,13.7075855617022,19.19061978638308,0.0,0.0,0.0,0.0,12.74584980265876,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,30.317522769777067,60.42418707663295,0.0,0.0,0.0,0.0,84.29693986268572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,110.17539960173436,0.0,0.0,0.0,-2.008682917611488,0.0,-9.016896200373834,-6.649820483749056,0.0,0.0,0.142857142857142,14.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.471800000000001,60.29200000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,1,2,2-Tetrachloroethane",-1.74,-23.493677146737905,5.760166626430799,-23.55644904733753,0.936445793834686,0.0,-11.902393996466008,-6.142263771245724,-9.02230581868853,2669.5512984757925,100679.61032149344,78.2704613275482,0.01302321799197,6.6628086419753085,6.6628086419753085,2.170524691358024,-2.170524691358024,0.527311687574728,167.85000000000002,165.834,165.891060784,38.0,0.0,0.137343612531397,-0.102364990193484,0.137343612531397,0.102364990193484,1.0,1.166666666666666,1.166666666666666,35.45200000000001,-0.090356101120564,-0.033540633131449,-2.241450570953858,0.6885,-2.304894315421312,5.852,-0.516115286534055,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,4.511857892036909,5.535573676110727,3.25,2.005928946018454,2.517786838055363,0.52082161586637,2.419607704741967,0.142857142857142,1.2857142857142851,0.0,0.0,1.16,21.30605883387173,4.080319108035371,3.199293405324428,3.353798449612403,59.127199050088485,0.0,9.62464265890348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,2.74151711234044,2.74151711234044,46.40375956093006,0.0,0.0,0.0,9.62464265890348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,9.62464265890348,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,9.62464265890348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.14527667327051,13.325617283950615,19.95987654320988,-4.341049382716048,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,2.5938,30.988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 23,-5.153,-59.887567294955645,2.367210204005355,-60.755407159147474,5.920096787226783,0.0,-9.773656471072188,-7.406460750787618,-8.5900455171572,16956.841438425865,403178.3228174548,203.01603938648427,0.326023587497328,13.33807216868228,13.33807216868228,0.017840136054421,-3.722230607520789,0.919702184321861,283.3309999999996,266.19499999999994,283.13207678400045,108.0,0.0,0.258996560814767,-0.49667443767427,0.49667443767427,0.258996560814767,1.619047619047619,2.571428571428571,3.380952380952381,10.906989538298872,-0.24849532378404,1.8396476836902773e-17,-2.5025057025745623,9.125793786746564e-17,-2.514764595444566,1.7162984608109482,-1.03321223449812,2.810958082712912,2.736177639251117,1331.189287067061,29.49711733102786,27.1581373674276,10.1581373674276,16.94710041550187,13.874833615445608,5.427620019945649,3.789782967631244,3.789782967631244,2.636872250244029,2.636872250244029,1.77708001578952,1.77708001578952,-2.56,43745776.90461481,4.001125721382134,5.08698914389221,2.105198112970613,147.05434304341446,14.946586037938904,11.567374611118932,1.4118420783282,0.0,5.9071797293515065,0.0,4.794537184071822,4.983978520947208,0.0,0.0,0.0,37.39449184927824,29.67824205215576,34.942244949308474,32.87537911492358,23.09981505655366,0.0,4.983978520947208,0.0,13.70378423459136,23.744535227337387,41.46947302486193,0.0,5.749511833283905,14.946586037938904,17.192635327202154,5.749511833283905,0.0,24.425970393497245,0.0,6.851892117295679,44.70546918348504,30.34257004146794,1.4118420783282,0.0,0.0,54.46,97.5573962924894,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,9.720841474747257,23.34397897705172,139.51110766465678,0.0,16.900412611803976,-0.232693688586545,-4.7591496992315445,-4.008903625493406,-4.638262607544036,-1.035625380553456,-10.84789469954649,-3.388990575505277,0.25,21.0,1.0,5.0,0.0,1.0,1.0,1.0,1.0,2.0,4.0,1.0,5.0,5.0,0.0,0.0,0.0,3.0,3.122320000000001,82.60120000000003,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylphenanthrene,-5.84,-38.24538755,3.16853284,-38.99093848,0.987,0.0,-10.1579,-6.9893,-8.5736,9697.836298,243860.161943,159.116366,0.183,8.228212396069539,8.228212396069539,0.262877928949357,-2.891129364554464,0.46568308489933,192.26100000000008,180.165,192.093900384,72.0,0.0,0.063205861103285,-0.061628992710755,0.063205861103285,0.061628992710755,0.866666666666666,1.666666666666666,2.6,10.774779596774923,-0.243524720014901,2.628710397708936e-17,-2.302277143219567,0.052094286381321,-2.139307509229311,2.510103614256053,-0.9456338296029252,2.562759524134356,2.820143550725723,1142.652411419929,20.582903768654763,19.5,7.5,12.31816089063478,10.25,4.25,3.0,3.0,2.0625,2.0625,1.40625,1.40625,-1.819999999999999,542182.5304449124,2.646738788259774,3.094623447309129,1.298346533052511,106.01932029937772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.94521986066665,28.396788975154863,4.11227566851066,12.33682700553198,16.44910267404264,21.544896857859182,0.0,0.0,0.0,6.851892117295679,0.0,59.94521986066665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,22.01255416573964,54.38176836896965,0.0,21.544896857859182,0.0,0.0,66.79711197796232,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,95.14918699347024,0.0,0.0,-1.236869331065758,-0.728623918703282,0.0,-5.709231045813386,0.0,-2.891129364554464,0.0,0.066666666666666,15.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,4.301420000000003,66.19100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-dibutylphthalate,-4.4,-61.79124052285499,3.711704968393225,-62.59997375462934,3.75202059607247,0.0,-11.475889635689615,-7.764149545311065,-9.62001959050034,16678.098752089154,379260.4645072506,196.4676349636489,0.145804818216926,12.948865050669028,12.948865050669028,1.303733142208521,-4.234643264158283,0.5382823793200491,278.3479999999996,256.172,278.1518091840006,110.0,0.0,0.33850596455259,-0.46207839673941,0.46207839673941,0.33850596455259,1.05,1.5,1.9,1.2790061383553273e-15,-0.249291666616932,-1.076411129725012e-16,-2.57465855693213,1.8015924664124642e-17,-2.524300960571097,9.901050156908476e-17,-1.123848204170476,2.763672797103508,3.811215870682706,1147.5107194175885,34.0330157158901,31.632993161855453,9.632993161855453,18.154371643918697,15.72474487139159,4.724744871391589,2.733163247594393,2.733163247594393,1.610267841645094,1.610267841645094,0.915508066054478,0.915508066054478,-1.839999999999999,88687313.01838727,3.31560665703719,9.125580158740505,5.034776863662885,150.54030992625616,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,38.53447145257671,24.83068721798535,19.19061978638308,35.21094191858833,49.21948851148861,11.9386105759037,0.0,0.0,0.0,39.19548383990888,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,0.0,90.06814942719127,24.16967483065318,0.0,0.0,0.0,52.60000000000001,99.54864271569234,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,30.156688235744834,174.75689330274994,0.0,25.89773010133805,0.0,-3.3697912729906783,-4.68414879377677,-5.6268447487657465,-16.48793329525886,-16.1525719599626,0.0,0.5,20.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,10.0,0.0,0.0,0.0,1.0,3.600400000000003,76.82300000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-tetrachloroguaiacol,-4.02,-43.37722030251505,3.418876490333159,-43.69216111733149,5.145418154624144,0.0,-10.639239347360617,-7.220425848889114,-8.929825991157273,7993.89218931187,257997.01009891217,138.54364436136316,0.122850726203723,6.948907155454775,6.948907155454775,0.154189657344418,-2.794238788107836,0.611406896272457,261.9189999999999,257.887,259.8965400880001,72.0,0.0,0.293348191462956,-0.503151303623121,0.503151303623121,0.293348191462956,1.153846153846153,1.7692307692307692,2.307692307692307,16.484728112455898,-0.243045313087595,0.855327155270985,-2.249149981910508,1.231474284057791,-2.263616559047566,5.173874315593443,-0.942724004342846,2.216829706246537,3.469991484688652,448.7254391050344,13.378315177510853,9.828354472964634,8.852070257038452,7.686557829466051,4.776549672178112,4.380159273751158,2.016239309098283,3.528097201135192,1.285111889647694,3.052487042771098,0.682562558202488,1.5391205043786171,-0.02,3411.70091791342,6.461196613212247,4.009304875299938,1.767826367295029,100.62374138192165,9.84567114490726,10.045266627482652,11.49902366656781,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,21.1954947548759,13.95794681341792,46.40375956093006,1.431199657232634,0.0,0.0,0.0,7.037952458882589,20.090533254965305,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,46.40375956093006,13.577960307222437,0.0,0.0,4.11227566851066,0.0,20.090533254965305,0.0,0.0,29.46,18.5369761254504,0.0,0.0,20.090533254965305,0.0,0.0,0.0,0.0,0.0,9.84567114490726,51.94723488667336,32.20194538926682,22.88730095742,0.0,3.271419910556817,0.0,-0.871983024691356,0.0,0.0,0.0,-2.794238788107836,0.142857142857142,13.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,6.0,3.0,0.0,0.0,0.0,1.0,4.014400000000001,54.69880000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dimecron,0.523,-61.596892073459344,4.02229360894375,-62.19614868432721,5.6396290239218665,0.0,-10.966531611890527,-6.944166968072864,-8.955344776546527,15269.166376041798,389603.6364774705,187.61605714748484,0.064775340963346,12.8435545792391,12.8435545792391,1.023401360544216,-6.015497868900649,0.5084544193088211,299.6909999999996,280.539,299.0689370180005,106.0,0.0,0.474046242115127,-0.338452210364623,0.474046242115127,0.338452210364623,1.5,2.111111111111111,2.611111111111111,1.227587154606888e-15,-0.249006329413906,-1.4745885590054492e-16,-2.591663341490821,-1.0651084173150052e-16,-2.667967529095907,1.583015034223807e-16,-1.077292980566437,2.526679492648399,6.901981152161601,887.4939339066069,30.430721420318147,27.31363311632846,9.96398925334683,15.71939655491296,13.1565959540225,5.495153913712168,2.126288742156551,3.946402963670861,1.156293914032791,2.174559618906461,0.460550484665289,0.8528920918374071,-0.39,5024251.637541489,3.8313751095067854,8.666942290886718,5.501487208580635,139.14343488852765,4.899909730850478,5.032286352113597,0.0,0.0,5.9071797293515065,7.822697123132171,18.36577866920728,4.565048284931329,0.0,0.0,11.600939890232516,19.75585598062693,40.77720984809929,18.895812248448262,48.97523952137282,25.330816742716195,0.0,4.899909730850478,0.0,13.70378423459136,33.62860952931336,11.084358098149163,0.0,0.0,0.0,0.0,0.0,19.423637013364687,44.43569898951534,22.930826954138603,0.0,39.74819680182555,11.084358098149163,0.0,0.0,0.0,65.07000000000001,77.04653844538802,9.35958546900315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.571241485135452,37.64535245746671,162.98787878845724,5.555022229570838,11.820153218694882,-1.943919123204838,0.0,-2.4262004755605933,-2.045963876291257,0.0,-20.274080549158427,-13.506223545841154,0.7000000000000001,18.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,8.0,12.0,0.0,0.0,0.0,0.0,2.395,69.44050000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Equilin,-5.282,-56.91975291814768,3.021120763939262,-57.76300252270146,4.8365752309596,0.0,-9.959269195518567,-6.93819779866068,-8.448780859980635,16451.980754586275,390465.6300112512,196.6549225418406,0.152914296150807,13.630442164724272,13.630442164724272,1.06297380217519,-4.365522841080881,0.727773936401613,268.35599999999977,248.196,268.14632988000034,104.0,0.0,0.293092326932134,-0.507955829222694,0.507955829222694,0.293092326932134,1.6,2.55,3.4,2.4592517632776078e-15,-0.24371578242381,-1.052975677773066e-16,-2.779930970434368,5.567622112521092e-17,-2.698989160326004,1.58657596499531e-16,-1.057087389738769,2.871717410714051,2.454144924898481,1406.9653386432535,31.40325920389318,29.816496580927726,9.816496580927726,17.60616569309557,15.566496580927726,5.658248290463863,4.408248290463863,4.408248290463863,3.243686217847897,3.243686217847897,2.241108627077939,2.241108627077939,-1.57,106458467.07913104,3.262047215730607,3.969158743839444,1.478891684220558,147.24544811320754,5.108808191107212,11.532756779648844,0.0,0.0,1.431199657232634,0.0,4.794537184071822,0.0,0.0,0.0,24.51948710106381,54.59739768940117,38.24325139864255,5.483034224680881,35.94775794241322,5.783244946364939,1.431199657232634,0.0,11.308948154759856,44.61047430930565,0.0,40.87933538248871,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,12.323252794704786,11.1674620854012,11.308948154759856,75.40886495860444,29.75243239909472,0.0,0.0,0.0,37.3,108.33151462620307,7.536054296412263,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,169.13419685922912,0.0,13.630442164724272,4.15380391929499,-8.65691361961451,-11.518405596302646,-5.502988788107835,-20.26331193059053,-4.226823008632852,0.0,0.5,20.0,1.0,2.0,3.0,0.0,3.0,1.0,0.0,1.0,2.0,1.0,2.0,2.0,2.0,0.0,2.0,4.0,3.737500000000002,77.70680000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorimuron-ethyl (ph 7),-4.576,-83.70790133,3.02854916,-84.61513596,9.039,0.0,-11.1853,-8.1567,-9.671,26944.056873,693876.014468,253.176447,0.2703,13.4951809728521,13.4951809728521,0.5643512613378681,-5.973016502897449,0.294854769736159,414.8269999999998,399.7070000000001,414.04008288000045,144.0,0.0,0.339001240539683,-0.48082555621166,0.48082555621166,0.339001240539683,1.555555555555555,2.333333333333333,3.037037037037037,12.980315795623794,-0.248220455966316,0.248906828347797,-2.387731353882047,0.273410472440979,-2.584737534069013,2.692647968092146,-1.053232702654284,2.800591469858273,2.862801431208335,1552.1497750358487,32.91133089340096,27.5245568882561,14.096982415202284,18.757449485055613,13.622613154296356,7.993427360606266,4.002143636117152,5.881837009873188,2.430411236579726,3.809793824932819,1.4687478157746,2.6004959631152182,-2.76,200070277.76678783,8.085165586994927,8.752443411351353,4.903537463631899,180.7791266466369,9.473725907600098,6.523868373063013,1.4118420783282,12.266135281753176,15.97163043439408,5.969305287951849,4.794537184071822,13.212334168400758,14.976869565848949,4.824122406838185,23.685777305559107,18.93672953262227,10.154694376173955,37.76345823071586,48.08305912478399,39.92802255789625,0.0,14.7920794487326,0.0,11.747375592813455,18.60585022575341,40.92865484690626,0.0,5.879988336435371,14.569897884592766,5.948339280986494,5.879988336435371,11.600939890232516,44.33814396129189,19.55469129127945,0.0,36.40050057944758,35.107577013834245,6.564951895220993,0.0,0.0,127.79,110.31307407641042,18.00687135247258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.44168294949452,32.20340175494379,147.95056479778845,5.708072280375369,28.77135147847963,-1.542045584074718,-1.698485327547677,-4.803305464257536,-6.682905637535042,-2.17508890982421,-7.495002811281137,-9.255377044345344,0.2,27.0,1.0,10.0,0.0,0.0,0.0,1.0,1.0,2.0,8.0,1.0,12.0,9.0,0.0,0.0,0.0,2.0,1.171599999999999,94.85700000000004,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-"1,1-Dichloroethane",-1.29,-15.42403896,6.26735147,-15.51530104,2.517,0.0,-11.5561,-5.2887,-8.4224,1222.488637,40071.186789,52.781335,0.0048,6.551697530864198,6.551697530864198,2.368055555555555,-2.6149691358024683,0.405982890111501,98.95999999999998,94.928,97.969005488,26.0,0.0,0.104589172625706,-0.105706289232827,0.105706289232827,0.104589172625706,2.25,2.5,2.5,7.463433451089229e-16,-0.244455042024955,-0.035441494889212,-2.293116672492321,-4.3125039552084535e-18,-2.25646828445597,7.5571509316846365e-16,-0.976725285564446,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,5.755928946018456,3.267786838055363,3.25,2.627964473009227,1.383893419027681,0.260410807933185,1.209803852370983,0.0,0.0,0.0,0.0,0.58,21.30605883387173,1.021628782868401,1.859329608938547,19.14599286563616,41.33060759666077,0.0,4.81232132945174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,6.851892117295679,4.11227566851066,1.37075855617022,5.483034224680881,23.20187978046503,0.0,0.0,0.0,11.664213446747418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,4.81232132945174,0.0,0.0,12.334926341976558,0.0,0.0,0.0,0.0,0.0,11.664213446747418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,25.94753086419753,9.757716049382717,-2.368055555555555,0.0,0.0,0.0,0.0,0.0,-2.6149691358024683,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.81,21.167999999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Sulfanilamide,-1.34,-34.151452253332145,3.6818984296559982,-34.589292044622574,11.218643976037916,0.0,-10.064424241757788,-6.382529980649076,-8.223527111203433,5406.134150345575,141769.54846405686,115.77138104556248,0.078951279396124,11.596114890400605,11.596114890400605,0.170331632653061,-4.814999999999998,0.5805509816764021,172.20900000000006,164.14499999999998,172.030648496,60.0,0.0,0.237547699257619,-0.398727721099582,0.398727721099582,0.237547699257619,1.363636363636363,2.0,2.454545454545454,11.282955509410456,-0.141677118283927,-2.798571797350418e-19,-2.265611666250721,0.0,-2.487948647023814,1.739600305085125,-0.705759012891991,2.255661387329797,3.827794647640576,587.1505526183549,15.118802153517006,13.119172062391506,5.935668643319231,8.529485756039968,6.232492844150132,3.883701790950939,1.652797282810067,3.011178252930246,0.8468192310751491,1.566850895475469,0.423409615537574,0.783425447737734,-1.07,7849.701627907693,2.463154123257422,2.5192903206703843,1.9239700742334505,76.34395093623333,5.719716975726273,2.823684156656401,2.823684156656401,10.023291153407584,0.0,0.0,0.0,13.542820220500968,0.0,0.0,0.0,24.16967483065318,5.687386274683562,10.378517700198657,19.548199522322616,15.710677428091143,0.0,0.0,5.12502323617203,4.895483475517775,5.719716975726273,24.16967483065318,0.0,0.0,10.844740211898303,5.687386274683562,0.0,0.0,8.417796984328938,10.023291153407584,0.0,5.483034224680881,29.06515830617096,5.647368313312802,0.0,0.0,86.18,49.90085897043413,8.417796984328938,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,11.130402537993684,80.39064531368103,0.0,-1.140648148148148,-0.7260648148148141,-0.896756424792138,0.0,-3.895509259259257,0.0,0.0,-4.814999999999998,0.0,11.0,4.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,2.0,5.0,3.0,0.0,0.0,0.0,1.0,-0.083799999999999,42.2276,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isopropalin,-6.49,-68.73920420694729,1.438516492632183,-69.55576578876929,1.184192744618037,0.0,-10.45023382654424,-9.01177916014368,-9.731053589766498,19285.02411844494,431400.1575094671,209.07586738868983,0.783046185460832,12.33675099206349,12.33675099206349,1.286538170823885,-4.817089120370375,0.5285682767991541,309.3659999999996,286.182,309.1688562160006,122.0,0.0,0.299451390511381,-0.360365020173571,0.360365020173571,0.299451390511381,1.227272727272727,1.727272727272727,2.090909090909091,2.983212948929272e-15,-0.249274845622666,-6.042475753098729e-17,-2.658064361053306,1.2446686659168733e-17,-2.687888877478639,1.081365162916408e-16,-1.100698986672178,2.741182925905962,5.02371791157635,1264.6600266794362,36.69615242270663,33.474633948355326,10.474633948355327,19.330127018922195,16.59833073209012,5.098330732090117,3.369056957794982,3.369056957794982,2.109575562670027,2.109575562670027,1.351191688021522,1.351191688021522,-2.18,238985537.85511285,3.828684344118008,7.721839441288639,3.929239665665008,162.09598876812896,4.899909730850478,0.0,5.687386274683562,0.0,11.374772549367124,0.0,20.228636537531145,0.0,0.0,0.0,27.40756846918272,24.203258979718832,53.86448646353315,12.58813920997578,41.374068889550415,17.062158824050687,0.0,0.0,0.0,46.04737595720455,17.893629099482368,37.87692544455473,0.0,0.0,4.899909730850478,17.062158824050687,0.0,0.0,22.84034146626723,0.0,20.228636537531145,83.13827424081659,12.08483741532659,0.0,0.0,0.0,89.51999999999998,108.4980748853965,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.52744679191505,179.71111961711532,0.0,19.502124433106573,24.67350198412698,-9.3719105095742,-4.286041666666668,-4.401222600151171,-9.112060657596372,-26.46551060036045,0.0,0.6000000000000001,22.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,7.0,12.0,0.0,0.0,0.0,1.0,4.252800000000004,86.63480000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Lindane,-4.64,-43.24095571497179,5.750601940321678,-43.44345767526206,2.755280916008161,0.0,-11.631420579976131,-5.880834470071379,-8.756131314747899,9124.335811203868,319888.38944914954,143.6474994641602,0.018406112275971,7.695262345679013,7.695262345679013,2.962746913580246,-2.962746913580247,0.5976039421761681,290.8319999999999,284.784,287.8600662720001,72.0,0.0,0.069266908505918,-0.119663787263499,0.119663787263499,0.069266908505918,0.5,0.583333333333333,0.6666666666666661,14.038780705088088,-0.098979489767519,-0.056462974481379,-2.689352096173174,0.421554858257664,-2.8386285709814283,4.312966700249633,-0.7499408223702551,2.139837840981077,3.71651637688805,259.70527509086565,15.0,11.267786838055365,9.80336051416609,7.5,5.633893419027681,4.901680257083045,1.883893419027681,4.151680257083046,1.156232423799555,4.004411557112952,0.578116211899777,2.002205778556476,1.74,2781.789193275401,5.723099441677985,4.506208943212113,2.043899674529045,109.80755080858025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,40.3433883814658,8.224551337021321,69.60563934139509,0.0,0.0,0.0,32.11883704444446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,32.11883704444446,0.0,0.0,8.224551337021321,0.0,0.0,0.0,0.0,0.0,32.11883704444446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.83019067841639,46.17157407407407,33.77157407407407,0.0,-17.77648148148148,0.0,0.0,0.0,0.0,0.0,0.0,1.0,12.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,1.0,1.0,3.644400000000001,57.846000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isofenphos,-4.194,-69.48573774303117,2.723067097396045,-70.32847244216875,3.527289768092141,0.0,-10.382742882519992,-7.659742816667864,-9.0212423305597,24127.784169121,632572.209093441,241.5725803627776,0.212184299266099,13.252471104182408,13.252471104182408,0.977228717876038,-5.963246947698833,0.5697527703476011,345.4009999999996,321.20900000000006,345.11636587800064,124.0,0.0,0.341687275933293,-0.459275919535023,0.459275919535023,0.341687275933293,1.545454545454545,2.318181818181818,3.0,6.396953378901263e-16,-0.249188656049059,-1.534541312849825e-16,-2.595435134942376,-1.974019407477669e-16,-2.660457346903405,3.5083642093601793e-16,-1.085785098674043,2.806076705512064,4.316368787800997,1350.3737995400925,37.240122497076655,34.43566864331923,12.146592415246872,19.85549536096153,16.93916367691476,7.582840311435468,3.124566669874391,6.011151725157647,1.642103012854704,3.514517548849397,1.011927693004006,2.439165220168806,-0.94,417463757.94889474,4.173859727199065,8.62949738277925,6.048272534848685,170.89471797834844,13.784357277223684,12.724805403309102,0.0,0.0,0.0,12.611703828186428,0.0,9.87485699643102,0.0,0.0,12.08483741532659,58.151154090443626,27.95002936707316,22.234313163057813,51.51818333153881,24.418559916825075,0.0,5.080319812359198,0.0,46.35737108177803,6.558985242916289,29.733126322350174,0.0,5.749511833283905,9.604066974071015,0.0,5.749511833283905,6.642398540234578,24.62620102616777,21.06746620415052,0.0,76.14489605416227,24.16967483065318,1.4118420783282,0.0,0.0,56.790000000000006,106.091018120874,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.260610115511868,49.26989212059376,198.5178865930746,4.936118630322499,13.252471104182408,-0.977228717876038,-1.712830687830687,-4.097468309082894,-10.047150298269756,-4.138306524974545,-30.09460290065676,0.0,0.533333333333333,22.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,1.0,7.0,13.0,0.0,0.0,0.0,1.0,3.8896000000000033,91.80420000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,3-Trichlorobenzene",-4.0,-28.03280372,4.14198339,-28.31046854,3.77,0.0,-11.1537,-7.0117,-9.0827,4349.059889,144695.718588,104.51521,0.0733,7.239876543209876,7.239876543209876,0.037654320987653,-0.31074074074074,0.5361021552744021,181.449,178.42499999999998,179.930033136,48.0,0.0,0.077795041023094,-0.082655567921031,0.082655567921031,0.077795041023094,1.111111111111111,1.555555555555555,2.0,13.664742007863332,-0.09131995508017,0.647591418423198,-2.108434926224987,1.161787671383034,-1.900036012711499,4.9047137481502485,-0.399874326043685,2.081571823985754,3.603567451474547,232.30309024251744,9.464101615137755,7.133893419027681,6.4016802570830444,5.464101615137755,3.566946709513841,3.2008401285415222,1.31694670951384,2.4508401285415222,0.7299019261854911,1.868277207127904,0.347093820235603,0.773424317849666,0.089999999999999,416.3143647971509,4.070130411491974,2.782200281730418,1.511336324681493,72.55611330064539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.84523837836085,12.08483741532659,0.0,19.18017560973464,4.11227566851066,34.802819670697545,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,4.11227566851066,18.127256122989884,15.067899941223978,0.0,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,0.0,38.91509533920821,21.699629629629623,16.678888888888885,0.0,-0.199382716049381,0.0,0.0,-0.845802469135801,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,3.6468,41.47200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tetrachloromethane,-2.31,-20.32176904,5.12666699,-20.33840365,0.0,0.0,-12.5349,-7.4082,-9.9716,1971.606237,79721.989793,67.655786,0.0245,4.826388888888888,4.826388888888888,1.61111111111111,-1.61111111111111,0.469795536352754,153.823,153.823,151.87541072,32.0,0.0,0.265685211287535,-0.066421302821883,0.265685211287535,0.066421302821883,0.8,0.8,0.8,35.625388254184024,11.841611745815966,2.107889980106228,-1.905626071640576,2.293436919704575,-1.806036919704575,6.831492563030869,1.755507436969129,0.7219280948873621,3.023715784073817,19.11941547876375,4.5,2.011857892036909,5.035573676110727,2.0,0.7559289460184541,2.267786838055363,0.428571428571428,3.857142857142857,0.0,0.0,0.0,0.0,1.16,3.609640474436811,6.16,1.74184825692082,38.29198573127231,49.952315935356246,0.0,0.0,0.0,0.0,3.251717757574101,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,3.251717757574101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,3.251717757574101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.251717757574101,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,-1.61111111111111,19.30555555555556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.5529,26.143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,4-Dichloronitrobenzene",-3.2,-34.44458557,2.33114072,-34.76108868,4.877,0.0,-11.4753,-9.1442,-10.3097,4680.632568,138456.988763,106.523977,0.3153,10.438833459309649,10.438833459309649,0.312716049382715,-0.925679012345678,0.506569141897187,192.00100000000003,188.977,190.954083696,58.0,0.0,0.270521781124627,-0.258308876852088,0.270521781124627,0.258308876852088,1.454545454545454,2.090909090909091,2.636363636363636,15.998057162929472,-0.088900395132401,1.061319450631539,-2.09209887432512,1.199931808535886,-1.985862744801853,4.411675593758759,-0.436363109292507,2.112066060343762,3.682463305848331,395.0230231883477,11.04145188432738,8.019639122446138,6.531497014483048,6.374785217660714,3.966719642429317,3.222648588447771,1.608681055844254,2.364610001862709,0.8940741069289441,1.557752865652457,0.450308766975542,0.6815487162165811,-0.8,971.5503877581306,4.954820936639118,3.067883356476889,1.817283950617283,76.90582279626354,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,23.20187978046503,6.042418707663295,12.08483741532659,19.080853344810983,9.035586717328332,28.8892660551486,0.0,0.0,0.0,0.0,0.0,38.28684101923811,0.0,0.0,0.0,5.687386274683562,0.0,23.20187978046503,4.923311048817671,0.0,10.114318268765572,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,43.14,28.73795344649112,10.114318268765572,0.0,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,27.31415544897569,21.67858024691358,10.959740488788109,9.51315444696397,9.750530990173846,-0.801481481481481,0.0,-1.878302469135801,0.0,0.0,0.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,5.0,1.0,0.0,0.0,0.0,1.0,2.901600000000001,43.11640000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclooctanol,-1.29,-29.36699655959217,11.682948605287798,-29.74316363250581,2.371793295273153,0.0,-10.870887845109635,0.812057013472924,-5.029380123083692,4389.967613344044,93361.8704695994,97.62290798455912,0.0,7.810416666666667,7.810416666666667,3.701692176870748,-4.105208333333335,0.5293341043334661,128.21499999999992,112.08699999999996,128.120115132,54.0,0.0,0.210444935026973,-0.393131382468033,0.393131382468033,0.210444935026973,1.222222222222222,1.777777777777777,2.333333333333333,-0.059544026846223,-0.193164061312595,-0.533351705343664,-2.7693729216337912,-0.5521009928154,-2.681307932734469,-0.260170853945066,-1.173738941583144,2.430094498335893,4.143767762200193,506.3379694676585,20.707106781186543,20.408248290463863,4.408248290463863,10.56066017177982,10.112372435695796,2.204124145231931,1.2041241452319311,1.2041241452319311,0.602062072615965,0.602062072615965,0.301031036307982,0.301031036307982,-0.04,59262.71453091743,0.9112656147271532,3.886985048628248,2.850275963290915,79.64844668808479,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,31.86462450664689,12.74584980265876,19.19061978638308,7.450776583120208,25.67018653366051,0.0,1.431199657232634,0.0,0.0,50.69049233625564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,65.171852651859,0.0,0.0,0.0,0.0,20.23,50.69049233625564,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,122.51108843537416,0.0,0.0,3.701692176870748,0.0,0.0,0.0,-32.712780612244906,0.0,0.0,1.0,9.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,1.0,1.0,2.091599999999999,38.3258,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-17a-Methyltestosterone,-3.999,-66.33157072,2.89933514,-67.22558733,7.582,0.0,-10.4707,-7.5714,-9.021,22268.201087,500678.240796,221.821137,0.221,13.239026110023136,13.239026110023136,2.265794608738557,-5.551212679516255,0.725330531128585,302.4579999999994,272.218,302.22458020000084,122.0,0.0,0.210869477578985,-0.389602793758423,0.389602793758423,0.210869477578985,1.272727272727272,2.181818181818181,2.954545454545454,-4.045156942203871e-16,-0.24612428176542,-1.3353478236634551e-16,-2.9490267000570123,-1.036645688330712e-16,-2.880965630277421,-1.439257082972768e-16,-1.147037369021646,3.011870111050516,2.7077945218433683,1645.9020035103986,41.93915758875543,40.816496580927726,10.816496580927726,22.24805278061018,21.066496580927726,6.158248290463863,5.135310363079829,5.135310363079829,3.806186217847897,3.806186217847897,2.553608627077939,2.553608627077939,-0.63,7994374855.724546,2.999631559100786,4.465593928261609,1.735544232820481,176.15176467046524,5.108808191107212,0.0,5.783244946364939,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.276888764660622,86.0262921675197,44.75416447409556,6.971809367153908,49.65534350411545,5.783244946364939,1.431199657232634,0.0,28.511853994882795,77.14012637350575,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,17.924303605688475,4.794537184071822,28.511853994882795,111.29107369145832,11.625176276104837,0.0,0.0,0.0,37.3,123.06040159085836,14.389847077263362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,31.58788789297747,263.58987151446,0.0,13.239026110023136,4.185559976873108,-18.07629854024944,-18.948708193453648,-2.265794608738557,-40.25854535409846,-14.715110904816225,0.0,0.85,22.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,4.0,3.0,0.0,3.0,4.0,4.269300000000004,87.33380000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dulcin,-2.17,-39.40583136548276,3.791244557858546,-39.9483690544481,5.189478462348697,0.0,-9.845201296293157,-6.053981179312478,-7.9495718164523455,6704.956077898251,154946.022814563,126.97913608603204,0.071881285593057,11.450089973508533,11.450089973508533,0.219317720143613,-3.324777573066264,0.741165449514348,180.20700000000008,168.11099999999996,180.089877624,70.0,0.0,0.316118555538582,-0.493887433728627,0.493887433728627,0.316118555538582,1.923076923076923,2.692307692307692,3.307692307692307,10.339798841912192,-0.247482742229783,1.232291957598731e-16,-2.408849465084129,8.940571198385613e-17,-2.562782800791948,0.277303222395457,-1.051764864493745,2.471280547131089,3.5235473388174423,659.1390177807192,19.90325920389318,18.210923771927643,6.210923771927643,11.130603834574146,8.874833615445606,3.033192828945731,1.776232672923887,1.776232672923887,0.9494055257486572,0.9494055257486572,0.5480400542577021,0.5480400542577021,-1.71,104139.7622561041,2.203868686881721,4.348929277130086,3.024889156277094,93.72486557158696,15.7663932828147,5.749511833283905,4.235526234984602,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,0.0,31.02156694794886,9.799661943194222,14.783536579937609,26.103753378388443,11.718500787021634,0.0,0.0,5.719716975726273,6.851892117295679,11.868798596204664,24.16967483065318,0.0,5.749511833283905,15.7663932828147,10.481923458755384,5.749511833283905,0.0,12.59009975525436,0.0,0.0,19.188719122827656,24.16967483065318,4.235526234984602,0.0,0.0,64.35,60.76828178689696,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.572353240516584,92.18709973942772,0.0,11.450089973508533,-0.219317720143613,-1.4279130923489691,-1.019141628873771,-5.690976040879313,0.0,-6.613174564023908,0.0,0.222222222222222,13.0,3.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,4.0,4.0,0.0,0.0,0.0,1.0,1.575899999999999,50.81710000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"trans-1,4-Dimethylcyclohexane",-4.47,-25.31825763696185,12.912941949229069,-25.694103188852228,0.085647787060689,0.0,-10.960880603661264,1.952089143223395,-4.504395730218934,3946.568616940825,83654.13614328681,93.17537691541268,0.0,7.910416666666666,7.910416666666666,3.850425170068027,-4.031250000000002,0.45175529711149,112.21599999999992,96.08799999999998,112.125200512,48.0,0.0,0.029985121152745,-0.0625093764618,0.0625093764618,0.029985121152745,1.25,1.625,1.875,-0.077139179987323,-0.246920584353751,-0.5669746668079491,-2.832693897167703,-0.548339247667283,-2.714461852873707,-0.280909935101651,-1.19356562482362,2.307751524287021,4.100488766578836,443.175950077885,20.0,20.0,4.0,10.0,10.0,2.0,1.25,1.25,0.625,0.625,0.3125,0.3125,0.0,30139.2349071885,0.680555555555555,2.52,1.5,74.76754267776158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.19548383990888,11.787915370726155,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,11.787915370726155,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.787915370726155,61.12762073863245,0.0,0.0,0.0,0.0,0.0,50.98339921063503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,121.83418367346935,0.0,0.0,0.0,0.0,-8.008333333333333,0.0,-16.125000000000004,-7.700850340136056,0.0,1.0,8.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,1.0,2.832600000000001,36.79599999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,7-phenantroline",-2.68,-35.62455775,2.4090864,-36.26041605,2.248,0.0,-10.0694,-7.6603,-8.8648,7369.711102,186408.073638,138.29566,0.3889,7.971545729402872,7.971545729402872,0.042592592592592,-0.489063681027966,0.496979970345451,180.21000000000004,172.14599999999996,180.068748256,66.0,0.0,0.08400615536864,-0.256183582267385,0.256183582267385,0.08400615536864,0.928571428571428,1.7857142857142851,2.785714285714285,11.792213839606564,-0.091379263019154,0.5586308736245851,-2.188936624505894,0.6160452805223811,-2.024033240747858,3.175085582674377,-0.404150742072433,2.470788606805267,2.7537081915492223,969.3761728985498,16.342416792648606,14.894427190999917,6.894427190999917,10.25179531537246,7.894427190999917,3.894427190999916,2.644427190999916,2.644427190999916,1.8385254915624207,1.8385254915624207,1.233668693812442,1.233668693812442,-1.96,77273.91367783475,3.020935504165005,2.7710289600439832,0.972920489644756,92.47379214620284,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,0.0,12.08483741532659,24.16967483065318,23.11823885055912,21.99946988459428,10.96606844936176,21.80584986416212,0.0,9.967957041894415,0.0,0.0,0.0,48.60030266760929,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,10.96606844936176,48.60030266760929,0.0,21.80584986416212,0.0,25.78,48.60030266760929,0.0,0.0,21.80584986416212,0.0,0.0,0.0,0.0,0.0,9.967957041894415,10.96606844936176,62.24816337028639,0.0,7.619623015873016,-0.162101284958427,-0.207842025699167,0.0,-2.5217937977660183,-0.9760492777357852,0.0,0.0,0.0,14.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,3.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,3.0,2.783,57.044000000000025,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl t-butyl ether ,-0.24,-20.89186636,10.97744376,-21.15060601,1.716,0.0,-10.7063,0.2712,-5.2175,2115.467884,43456.69247,67.976485,0.0,7.066666666666666,7.066666666666666,3.475000000000001,-3.765625,0.434987380379956,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.059425207644052,-0.379103597250214,0.379103597250214,0.059425207644052,1.5,2.166666666666666,2.333333333333333,-1.1152344274563052e-15,-0.246927323525347,-5.128508174961457e-16,-2.6287077480997763,-2.736609133875985e-16,-2.619511210175886,-1.333849330439851e-16,-1.120950037182749,1.899067132118729,6.097880982711177,251.5114307522417,15.207106781186548,14.908248290463863,2.908248290463863,7.457106781186548,7.158248290463863,1.1582482904638631,0.783248290463863,0.783248290463863,0.153093108923948,0.153093108923948,0.0,0.0,-0.04,1549.6387798088829,0.509750800996795,1.605659928656361,3.96,56.172210716936654,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,19.37477946441457,9.713326479494349,21.185965627842688,0.0,0.0,0.0,0.0,26.156727162870727,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.639003269866276,4.736862953800049,0.0,37.004779025929686,0.0,0.0,0.0,0.0,9.23,33.19467962175332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.99687499999997,0.0,0.0,0.0,-3.765625,0.0,0.0,0.0,-11.00625,-3.475000000000001,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.4313,26.761999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Anethole,-3.13,-31.56683809014441,3.377398458838086,-32.08506712392599,1.609520761259743,0.0,-9.862870945589515,-6.485484104972533,-8.174179097885348,5584.029029010218,131850.67735280425,118.11622202506904,0.099009848628325,7.734074074074074,7.734074074074074,0.709243669690098,-3.009024234693878,0.626215554865849,148.2050000000001,136.10899999999998,148.088815004,58.0,0.0,0.118400589591066,-0.496767824217074,0.496767824217074,0.118400589591066,1.545454545454545,2.363636363636363,3.0,2.3931722926888767e-16,-0.246236017679999,-1.293909798116956e-16,-2.297108528076032,-5.0321120706465566e-17,-2.272666993814044,4.4235816429733727e-16,-0.949919433940456,2.381429455501447,3.6890684137728753,624.2710801476098,18.32590893470356,17.408248290463863,5.408248290463863,10.181245097456374,8.658248290463863,2.658248290463863,1.556186217847897,1.556186217847897,0.8916241452319311,0.8916241452319311,0.477062072615965,0.477062072615965,-1.24,38662.50721006599,1.581758758650519,3.814282937664862,2.114270889670092,84.17475977641972,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.18898090739772,24.500181024319264,4.11227566851066,19.37477946441457,21.185965627842688,6.052071746035566,0.0,0.0,0.0,6.851892117295679,7.037952458882589,35.78519806838574,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,7.037952458882589,0.0,0.0,28.86444628303531,30.221746576688744,0.0,6.052071746035566,0.0,9.23,61.47662622388348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,92.46371897833208,0.0,0.0,0.0,-0.709243669690098,-0.8361441798941791,-5.611891573759131,0.0,-2.9640819869614523,-3.009024234693878,0.2,11.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,1.0,2.728300000000001,47.70200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Hexadecanol,-7.0,-55.69729629290045,12.318959759945804,-56.4708845879014,1.91049449079328,0.0,-10.954444141606892,1.364498885550263,-4.794937681859542,17557.05763362324,368269.2318253118,196.18375788815555,0.0,8.163257983749055,8.163257983749055,3.420256055318028,-5.149293745275891,0.400968442580535,242.4470000000003,208.17499999999995,242.260965708,104.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,0.7058823529411761,1.117647058823529,1.529411764705882,-0.060360384414169,-0.247859246089566,-0.7337388968697961,-2.748524117722003,-0.6985581706060551,-2.602635263015652,-0.390090076679626,-1.175576675669716,2.900481887529174,7.7152954441943535,1263.1932722180104,42.70710678118655,42.40824829046386,8.408248290463863,21.31066017177982,20.8623724356958,3.954124145231931,1.852062072615965,1.852062072615965,0.8635310363079821,0.8635310363079821,0.400515518153991,0.400515518153991,-0.04,1597952876.999955,1.730799505897752,15.96,15.960000000000004,156.86328375980747,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,89.69991583457762,6.372924901329379,49.05250048419314,2.74151711234044,50.34384054472451,0.0,1.431199657232634,0.0,0.0,96.072840735907,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,141.30787308952415,0.0,0.0,0.0,0.0,20.23,102.6318259788233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,46.66623201084992,266.9994659899646,0.0,0.0,3.420256055318028,0.0,0.0,0.0,-68.65361894300553,-8.266103102277143,0.0,1.0,17.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,16.0,0.0,0.0,0.0,0.0,5.460000000000006,77.39780000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-adenine,-2.12,-27.91419125,3.02375838,-28.30222944,10.315,0.0,-9.9628,-6.939,-8.4509,3284.826464,77903.058535,89.371304,0.1553,7.404999999999999,7.404999999999999,0.026851851851851,-0.402685185185185,0.5296759293780581,135.13000000000005,130.09,135.05449516,50.0,0.0,0.182240735934517,-0.381798268399509,0.381798268399509,0.182240735934517,1.7000000000000002,2.7,3.6,12.76035763185612,-0.140254786332765,0.5869149845349021,-2.139647358228208,0.6051924468720971,-2.363098833874375,2.8640549149851973,-0.6204153577105881,2.408262519422112,2.877336683649437,521.9973719015026,11.162772227887023,9.73606797749979,4.73606797749979,7.002907755397976,4.854101966249685,2.51246117974981,1.643033988749895,1.643033988749895,1.053115294937453,1.053115294937453,0.6259345884812361,0.6259345884812361,-1.65,2612.964833572992,2.190571088637715,1.66292345242604,0.539770508356287,63.5200851096528,10.696720245955524,14.561589543922928,15.700566233587358,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,0.0,0.0,0.0,6.303371713966227,6.977043347325044,16.981740716219015,0.0,19.92893883307088,0.0,0.0,5.719716975726273,12.606743427932454,0.0,0.0,5.719716975726273,5.817862777835028,0.0,0.0,19.92893883307088,0.0,0.0,2.74151711234044,12.606743427932454,4.235526234984602,11.16387793838399,0.0,80.47999999999999,6.303371713966227,0.0,0.0,29.004829405911515,4.977003270229252,0.0,0.0,0.0,0.0,14.951935562841626,6.977043347325044,35.94722222222222,0.0,11.313518518518515,0.0,0.101203703703704,-0.244444444444444,0.0,-0.784166666666666,0.0,0.0,0.0,10.0,3.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,2.0,5.0,1.0,0.0,0.0,0.0,2.0,-0.064899999999999,36.0961,0.0,0.0,0.0,1.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Isoproturon,-3.536,-44.835665003516354,3.97297704067902,-45.50825135962364,6.329372363573457,0.0,-9.958848302794603,-5.985934725151438,-7.9723918534141,10369.146060636573,235603.5733887496,157.20541355938576,0.0691,12.502588458994705,12.502588458994705,0.5420937263794411,-3.680519652956074,0.7924327874735371,206.28900000000013,188.14499999999995,206.141913196,82.0,0.0,0.320816640023153,-0.33065304346911,0.33065304346911,0.320816640023153,1.533333333333333,2.2,2.733333333333333,2.81426345900748e-16,-0.248311765321497,-2.8243532700855945e-17,-2.543603711599774,-8.991534929172045e-18,-2.612511490946524,1.7136040466768342e-17,-1.076056609154705,2.549700470994205,3.9402563571442792,867.7990862239831,26.696152422706632,25.30267548146378,7.30267548146378,14.330127018922196,12.519371729481785,3.572158133981827,2.328394579084993,2.328394579084993,1.260537437126271,1.260537437126271,0.632446945333753,0.632446945333753,-1.509999999999999,1955722.2492713952,2.122225385508018,4.823126730687161,3.273629291246834,116.4397993949907,10.209723084138854,0.0,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,25.78862164991795,23.542246592386665,37.45890130546092,5.483034224680881,29.50927471729376,11.718500787021634,0.0,4.899909730850478,0.0,19.59774191995444,19.261467153852863,29.733126322350174,0.0,0.0,5.309813353288376,10.481923458755384,0.0,0.0,24.88267804375304,0.0,0.0,48.46408886654521,24.16967483065318,1.4118420783282,0.0,0.0,32.34,85.21074591402959,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.71473753322194,136.1486373325348,0.0,11.814772061602415,-0.5420937263794411,-2.651591159611992,-3.654189106198034,-7.612424492945327,0.0,-14.586444242335752,0.0,0.416666666666666,15.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,6.0,0.0,0.0,0.0,1.0,2.903500000000001,63.23670000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Azintamide,-1.716,-49.19263400249287,2.327753931100054,-49.75649963645115,6.173232422158469,0.0,-10.339550981397345,-8.01184645421783,-9.175734614146384,12259.225118282233,328526.30773662,171.01036281419275,0.375424806245478,12.786911515635058,12.786911515635058,0.213017447719828,-3.93854574777442,0.759991494141048,259.762,245.65,259.0546107480001,88.0,0.0,0.232470524242149,-0.342530509488256,0.342530509488256,0.232470524242149,1.625,2.375,3.0625,10.655116521386583,-0.249006329413903,-3.971225416796917e-17,-2.604881336109081,-3.2450151706671485e-17,-2.692444988811647,0.9678258455594532,-1.077613938942744,2.524938232395203,3.579591412321816,799.4115224484599,24.0854219586974,21.536101840436828,9.108527367383008,13.08705807586114,10.619388660950303,4.813849714887257,2.114256211023993,3.2672159200051603,1.162914392399091,1.986741800362302,0.55741060802526,1.101436233970779,-0.81,651691.6076576668,3.589668754205268,6.7038152497677554,3.9804997622848752,124.04612436101772,4.899909730850478,5.025959978669241,5.153109816892792,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,10.197363616602075,23.36282483962363,25.78862164991795,29.442822042674525,8.4464739974906,23.9851569704549,29.27000456897514,0.0,15.097273347452552,0.0,18.7297442132606,18.698676253782047,17.237947232219383,0.0,0.0,0.0,0.0,0.0,23.36282483962363,39.70312933058611,4.794537184071822,0.0,32.894404020974434,17.11079739399583,5.153109816892792,0.0,0.0,46.09,65.47345715946402,4.794537184071822,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,10.197363616602075,30.79155967661559,105.25180424612198,5.293723012552978,11.969027742784354,5.432973897828695,-3.41473261526833,-2.18293461829176,-1.439071554547744,0.0,-15.383012333402402,0.0,0.5,16.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,4.0,0.0,6.0,7.0,0.0,0.0,0.0,1.0,2.090499999999999,65.69400000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2-Dimethyl-1-butanol",-1.04,-24.06006192805049,12.124889307104995,-24.369344337477763,1.978396464811178,0.0,-10.968514872426704,1.156357763574954,-4.906090373451129,2905.274862665528,60140.92534468014,79.58948189463183,0.0,7.533958333333333,7.533958333333333,3.511041666666666,-4.104166666666667,0.5586541703076431,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210064817789777,-0.395820519200655,0.395820519200655,0.210064817789777,2.0,2.857142857142857,3.285714285714285,-1.4396951881457461e-15,-0.249245068150496,-0.001706228419378,-2.7195365137466183,-3.186890654712222e-16,-2.671038099349179,-3.811765180979038e-16,-1.159037985253702,2.095812897435453,6.950795173826656,356.3961460087821,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.9770620726159652,0.9770620726159652,0.340593108923948,0.340593108923948,0.025515518153991,0.025515518153991,-0.04,6388.037711383262,0.6205555800980711,2.314107219514658,2.631140939597315,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,11.78791537072616,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.41499046939678,26.928601253216417,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.41499046939678,44.74846248342931,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,101.24041666666666,0.0,0.0,3.511041666666666,-4.104166666666667,0.0,0.0,-4.040625,-15.60666666666667,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl pentanoate,-1.75,-30.287341581664403,5.025557868758909,-30.650741344914096,2.849244669722316,0.0,-11.47003892226461,-6.444434883538368,-8.957267561222094,3917.226582756358,83379.87900531103,92.57022059841104,0.019877366717578,11.669810090702946,11.669810090702946,2.378009259259259,-3.892439058956916,0.5416729314973411,130.18699999999995,116.075,130.099379688,54.0,0.0,0.305266724910107,-0.465686184353698,0.465686184353698,0.305266724910107,1.666666666666666,2.444444444444444,3.111111111111111,-7.355608030654125e-17,-0.249280060385698,-1.927630385438836e-16,-2.535913619394639,-9.84009172715631e-17,-2.513727916011219,-1.2515928072008493e-17,-1.102662312680672,2.238679611527575,5.673931166136478,456.7266905218282,19.28445705037617,18.316496580927726,4.316496580927726,9.627827084841575,8.862372435695795,1.862372435695794,0.866581623797196,0.866581623797196,0.359321848206581,0.359321848206581,0.14841092410329,0.14841092410329,-0.53,16550.55836802336,1.025322588098036,5.603868808567606,5.339329135302875,75.8735580461092,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.70378423459136,12.74584980265876,22.82202757537201,9.300502355256729,28.722019924254944,5.969305287951849,0.0,0.0,0.0,32.8225589385795,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,52.01317872496262,0.0,0.0,0.0,0.0,26.3,45.35084946944762,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,102.88871338813304,0.0,11.669810090702946,0.0,0.0,-2.378009259259259,0.0,-11.435795304232808,-11.078052248677253,0.0,0.8571428571428571,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,1.7397,36.158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4,6-Trinitrotoluene",-3.22,-50.42262719,2.73616921,-50.86616155,3.348,0.0,-12.2785,-9.5423,-10.9104,6563.777589,153684.68892,121.742587,0.4441,10.87933484504913,10.87933484504913,1.380988284202569,-3.397286470143614,0.5701986965935281,227.13200000000003,222.092,227.01783488,84.0,0.0,0.285563787044292,-0.258302311845223,0.285563787044292,0.258302311845223,1.0625,1.5,1.75,15.998000000000005,-0.243460129043621,1.079656270529015,-2.203607936624935,1.08192049145285,-2.166509490956278,3.767819809078246,-0.9447584264695692,2.241480608183556,4.166135674935599,630.6906395631767,16.696152422706632,12.291130529283052,7.291130529283053,9.40747728811182,6.01626550826027,3.51626550826027,2.442149748505083,2.442149748505083,1.4949361530051242,1.4949361530051242,0.857853469982595,0.857853469982595,-2.58,16667.649802452925,6.101216776835827,3.884564421391713,1.918891633925348,94.780124902232,0.0,5.563451491696996,0.0,0.0,17.062158824050687,0.0,30.34295480629672,0.0,0.0,0.0,0.0,6.851892117295679,4.11227566851066,29.59628767412004,21.62372592730411,17.062158824050687,0.0,0.0,0.0,6.851892117295679,0.0,47.9912437133203,0.0,0.0,0.0,17.062158824050687,0.0,0.0,14.769933146453011,0.0,37.1948469235924,12.417244272548094,12.08483741532659,0.0,0.0,0.0,129.42000000000002,56.332272994822965,30.34295480629672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.853792780851101,35.96244520030235,0.0,28.25641723356009,32.49161848072562,-6.131203703703703,0.0,-2.93199074074074,0.0,-3.397286470143614,0.0,0.142857142857142,16.0,0.0,9.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,9.0,4.0,0.0,0.0,0.0,1.0,1.71962,51.1422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Bensulide,-4.2,-73.82167901427411,3.106597969791685,-74.64957169256613,4.622332054520003,0.0,-10.340294964729388,-7.23372287811182,-8.787008963225496,30375.062253935048,870425.0841625344,273.37610488290136,0.20437945299562,13.249593013207733,13.249593013207733,1.092893780969177,-5.985762156714536,0.478892207652589,397.5239999999997,373.33200000000016,397.06050787800064,132.0,0.0,0.247381081153871,-0.318905441218674,0.318905441218674,0.247381081153871,1.391304347826087,1.956521739130434,2.478260869565217,2.3655207682348173e-15,-0.249177525388659,-3.186886808888424e-16,-2.580737337451642,-1.6227915150425382e-16,-2.665546713207587,4.452409119517407e-16,-1.085791940785754,2.816695678334435,4.08334325432749,1415.769948468277,38.16277222788703,34.75216522424696,14.096082158030052,20.20144736248184,16.983521236686272,10.536102977151929,3.113666214184976,10.42632658538205,1.510109999745232,6.290259255488069,0.8476975463738821,4.191224907135626,0.05,574054296.6985798,5.062544594406883,9.51166895037736,8.115110168657495,181.83096969954195,9.047494323423637,1.4118420783282,0.0,15.716828754185638,0.0,0.0,0.0,13.132916598063067,0.0,0.0,29.508980919103045,51.29926197314795,34.133953468189624,26.650829422609288,50.40458017799587,38.90540963893745,0.0,4.715119613734132,0.0,44.46308799860046,12.201816569466104,30.21209353831648,0.0,0.0,4.715119613734132,0.0,0.0,17.075262396891215,32.77964960769501,30.877641565469865,0.0,58.93501526109784,35.107577013834245,1.4118420783282,0.0,0.0,64.63,118.690671270416,8.417796984328938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.793639282305584,220.4701137123585,3.784636228203148,-1.7221611948523932,0.0,-10.165642069523368,0.0,-6.619882430227749,-8.647336240605652,-20.89174362641572,-5.985762156714536,0.5714285714285711,23.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,1.0,9.0,14.0,0.0,0.0,0.0,1.0,3.772600000000002,100.81550000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cycloheptane,-3.51,-22.140653246254185,13.118743833966535,-22.46636540649952,0.02099725400913,0.0,-11.120443799051875,1.998280961793315,-4.561081281329738,3026.938022959354,64083.11312716619,81.60985847361877,0.0,7.539583333333334,7.539583333333334,3.829166666666665,-3.829166666666668,0.408540679409601,98.18899999999992,84.07699999999998,98.109550448,42.0,0.0,0.026652986394557,-0.053305972789115,0.053305972789115,0.026652986394557,0.5714285714285711,0.7142857142857141,0.8571428571428571,-0.129103589925747,-0.19189088602095,-0.738631759871611,-2.617114541957758,-0.6973390751182661,-2.466334710836308,-0.398604031436153,-1.104799790382663,2.258358163447481,3.97269420043072,298.3299693021408,17.5,17.5,3.5,8.75,8.75,1.75,0.875,0.875,0.4375,0.4375,0.21875,0.21875,0.0,9686.098163026249,0.5714285714285711,3.061224489795918,1.959183673469387,65.59265956302939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.61047430930565,0.0,19.19061978638308,0.0,19.19061978638308,0.0,0.0,0.0,0.0,44.61047430930565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.801094095688775,0.0,0.0,0.0,0.0,0.0,44.61047430930565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.55416666666665,0.0,0.0,0.0,0.0,0.0,0.0,-26.804166666666667,0.0,0.0,1.0,7.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,2.730700000000001,32.31899999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propyl formate,-0.49,-20.78016968770236,4.98182116272582,-21.002013227410373,3.226219560757975,0.0,-11.81424936446963,-6.83243632032038,-9.32332451527124,1543.725869117849,32691.32545622148,58.07722544700567,0.019729856891426,10.087101757369616,10.087101757369616,1.830439814814815,-3.364375000000001,0.372122914564543,88.10599999999997,80.042,88.052429496,36.0,0.0,0.292575348347199,-0.467912038559562,0.467912038559562,0.292575348347199,2.5,3.333333333333333,3.833333333333333,-1.082791654981864e-15,-0.247531977973375,-0.1270597944438,-2.496989761368441,-0.026312882645968,-2.475941931619814,-4.3671817344311763e-16,-1.099259003900213,1.799120224542623,4.969828927588855,229.98600339321573,11.784457050376172,10.816496580927726,2.8164965809277263,5.9165022194363885,5.112372435695795,1.112372435695794,0.412457478565264,0.412457478565264,0.143728739282632,0.143728739282632,0.046348851487324,0.046348851487324,-0.53,379.6143673784936,0.702861031672485,4.469999999999999,3.469999999999999,48.34890870191254,4.736862953800049,0.0,1.37075855617022,0.0,6.448272503918149,0.0,4.794537184071822,0.0,0.0,0.0,6.851892117295679,6.372924901329379,6.853792780851101,9.300502355256729,20.497468587233627,6.448272503918149,0.0,0.0,0.0,13.22481701862506,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,24.190885467986817,0.0,0.0,0.0,0.0,26.3,26.23207476545949,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,57.67414824263039,0.0,10.087101757369616,0.0,0.0,0.0,0.0,-5.194814814814816,-6.649768518518519,0.0,0.75,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.5694,22.306999999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Isopropyltoluene,-3.76,-28.5501756,4.6143240500000005,-29.05673316,1.03,0.0,-10.4386,-5.8243,-8.1315,5327.128395,122917.313868,114.114525,0.0384,8.06712962962963,8.06712962962963,0.950640117157974,-3.572942649281937,0.5532584920101851,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062580667639474,-0.061984498756323,0.062580667639474,0.061984498756323,1.5,2.3,3.0,-6.55981242769675e-17,-0.247461882035559,-2.003666993486914e-16,-2.551904167108852,-1.6046575987734332e-16,-2.4130586586220693,-2.5084867942070336e-16,-1.075957496082399,2.347837841758219,4.212856397121544,631.7250612711268,19.46410161513776,19.0,5.0,10.38675134594813,9.5,2.5,1.625,1.625,0.9375,0.9375,0.5,0.5,-0.78,44533.78818246992,1.155447255440044,2.869483956166409,1.381397844995559,82.56075857943272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.87345906524454,23.87275278605275,13.7075855617022,5.483034224680881,19.19061978638308,0.0,0.0,0.0,0.0,26.44963403725012,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,49.91526468973155,24.16967483065318,0.0,0.0,0.0,0.0,61.74621185129728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.56215041572186,0.0,0.0,0.0,-2.426620370370369,-3.541550925925927,-4.206542894935751,0.0,-10.3874362244898,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,3.118420000000002,45.26800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Chloroaniline,-1.37,-23.37881674,3.71673511,-23.72238382,4.86,0.0,-9.7942,-6.0775,-7.9359,3100.501481,85003.731053,88.802058,0.0668,7.36712962962963,7.36712962962963,0.049629629629629,-0.5051851851851841,0.5297860823199091,127.57399999999996,121.52599999999998,127.018876872,42.0,0.0,0.156216536198532,-0.398686301908285,0.398686301908285,0.156216536198532,1.75,2.625,3.375,11.124850540389128,-0.140244411483491,0.01218100880348,-2.23593995093144,0.162192028176778,-2.364146960123515,2.587983523824685,-0.622118471014241,2.112066060343762,3.596975831608289,350.0698580865508,11.04145188432738,9.825178068509183,4.58110701452764,6.374785217660715,4.807016225254508,2.29055350726382,1.162589034254592,1.540553507263819,0.5812945171272961,0.7702767536319091,0.311776114931861,0.448524945920593,-0.6900000000000001,971.5503877581306,1.6429334976328782,2.052669547891518,1.138019488647966,61.62049630887492,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.643358597895812,18.127256122989884,10.710019588424888,5.483034224680881,8.306718381337282,17.28832616491608,0.0,0.0,0.0,0.0,5.719716975726273,29.192308144394502,0.0,0.0,5.719716975726273,5.687386274683562,0.0,11.600939890232516,0.0,0.0,0.0,5.483034224680881,24.16967483065318,7.846317470397728,0.0,0.0,26.02,29.85706110533674,0.0,0.0,10.742350289467598,0.0,0.0,0.0,0.0,0.0,0.0,19.9076582715698,43.08796296296296,5.532469135802468,0.0,-0.314351851851851,-0.342962962962962,0.0,-1.852006172839504,0.0,0.0,0.0,0.0,8.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,1.9222,35.86440000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Dibenzofurane,-4.6,-33.85104091,3.64893039,-34.44731577,1.068,0.0,-10.55,-6.9011,-8.7256,6437.367514,163731.393423,129.519962,0.1034,7.912286470143613,7.912286470143613,0.024999999999999,-0.470545162509448,0.499634915358569,168.19500000000005,160.13099999999997,168.057514876,62.0,0.0,0.134920011154105,-0.456066837980464,0.456066837980464,0.134920011154105,0.769230769230769,1.23076923076923,1.7692307692307692,11.260626815830252,-0.092700491719801,0.54879661342185,-2.12281846058794,0.60489018251182,-1.939076330911422,3.006051970232426,-0.417505394773326,2.868821549764956,2.734190644844544,852.7686952525268,15.635310011462058,14.408248290463863,6.408248290463863,9.768632067778068,7.658248290463863,3.658248290463863,2.510310363079829,2.510310363079829,1.760310363079829,1.760310363079829,1.209279326771846,1.209279326771846,-1.759999999999999,60469.02062594576,2.612505417415883,2.3617491279861342,0.8718163214535061,86.82882544838667,4.417150937053347,11.166040283284485,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,12.08483741532659,10.772448428929591,10.96606844936176,15.383219386415108,21.93848871221408,0.0,0.0,0.0,0.0,0.0,48.33934966130636,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,52.7565005983597,0.0,21.93848871221408,0.0,13.14,36.25451224597977,0.0,0.0,34.02332612754066,0.0,0.0,0.0,0.0,0.0,0.0,15.383219386415108,67.32543650793652,0.0,0.0,-0.049999999999999,-0.327777777777777,0.0,-3.447658730158728,0.0,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,3.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,3.586000000000002,53.72000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-glucose,0.74,-43.39030491597144,10.495980903734363,-43.694623570517706,2.5181390027245083,0.0,-10.947209432990244,-0.451244418467875,-5.699229478094516,4742.470885679136,100942.21232949568,98.44339054001875,0.0,7.905416666666667,7.905416666666667,3.593267431972789,-3.862916666666667,0.290152854529958,180.1560000000001,168.05999999999997,180.063388104,72.0,0.0,0.213463409810112,-0.393566516002944,0.393566516002944,0.213463409810112,1.25,2.083333333333333,2.666666666666666,1.7439054814908925e-15,-0.166372056001569,-0.109722421243626,-2.714685926454983,-0.022824622838238,-2.91272954788046,7.641110003441701e-17,-1.104500102446269,2.568497311161512,3.8764978331589,468.1997760112523,19.242640687119284,17.44948974278318,5.449489742783179,10.760407640085656,8.220110468942837,2.678869016623521,1.808078204724922,1.808078204724922,1.091539102362461,1.091539102362461,0.551504033027239,0.551504033027239,-0.24,77745.84511154781,2.411787232595313,3.648916103234772,1.5817587586505182,85.93584172942023,30.280903909336107,24.32007210779995,6.266078368536897,7.155998286163171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.154295136107827,39.87621380252767,0.0,7.155998286163171,0.0,0.0,30.586150476336847,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.84517496095239,4.736862953800049,0.0,9.59530989319154,0.0,0.0,0.0,0.0,110.38,37.14513571925313,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.280903909336107,16.751308179354712,92.56502976190475,0.0,0.0,18.720114795918366,0.0,0.0,0.0,-19.057780612244898,-3.727363945578233,0.0,1.0,12.0,5.0,6.0,0.0,1.0,1.0,0.0,0.0,0.0,6.0,5.0,6.0,6.0,0.0,1.0,1.0,1.0,-3.2214,35.986,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Indapamide,-3.586,-71.20798718238062,1.8099004115623352,-72.12388133622694,7.739703846668501,0.0,-9.594916783893847,-7.784989144394161,-8.68996275124612,24162.79881709291,635877.1869850378,243.1341857469424,0.387603129530385,13.51623708742756,13.51623708742756,0.22016014739229,-5.303429547419671,0.870524945064653,365.84199999999976,349.71400000000006,365.0600900520005,126.0,0.0,0.26934603589648,-0.281910946459485,0.281910946459485,0.26934603589648,1.583333333333333,2.375,3.125,11.76073757636666,-0.244618553763901,2.1999664429923392e-16,-2.562711401769627,0.10336856283132,-2.708616525329187,2.4243586444473992,-1.018310596979242,3.021495052571435,2.4510355992441912,1566.3326460357998,31.23760430703402,27.352598421364554,12.925023948310736,17.9162371019881,13.82559922588668,7.801986241196671,4.282342280348133,6.018687723477539,2.732486683980289,3.950107284809407,1.7376362829167982,2.633163696885205,-2.089999999999999,133829243.2945546,6.014326315266729,6.084269777305813,3.101715611975264,167.4414193194178,0.0,7.719167632174177,1.4118420783282,10.023291153407584,5.9071797293515065,0.0,15.222265854418785,13.542820220500968,0.0,0.0,29.7281960132224,42.957943340975234,12.417244272548094,27.69398050613629,35.267721633598214,33.21879704767517,0.0,5.418816146392429,5.12502323617203,24.13819296249248,5.008912523954532,58.446467250778376,0.0,0.0,15.552751906518992,5.687386274683562,0.0,11.600939890232516,20.34286918203009,16.396216054736964,0.0,40.59319351497437,47.19241442916084,9.258159548725928,0.0,0.0,92.5,114.74635675327798,13.212334168400758,0.0,5.008912523954532,0.0,0.0,0.0,0.0,0.0,0.0,33.65632735542997,152.8196897627504,5.775247346984266,12.047666816458747,-2.266930489705198,-4.211377182324227,-2.004570263290501,-12.09352113227844,-3.524648710009463,-3.793682156721481,-5.303429547419671,0.1875,24.0,3.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,2.0,8.0,5.0,0.0,0.0,0.0,3.0,2.0834,92.37840000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Lovastatin,-6.005,-90.16618023166478,3.427105101386522,-91.3014011922621,6.970476403379831,0.0,-10.005105399238303,-6.578017388723364,-8.291611380747407,36251.85728183593,812312.263971795,284.1224109203602,0.135599179527512,14.269462823019992,14.269462823019992,2.327613330858055,-5.774112811791385,0.6719993918446611,404.54699999999946,368.2590000000001,404.25627425200094,162.0,0.0,0.308430804980909,-0.46218776669279,0.46218776669279,0.308430804980909,1.5862068965517242,2.5172413793103443,3.275862068965517,8.637753305122596e-17,-0.24909495897647,-3.0176249627223793e-16,-2.82356331575071,-1.9714768887810983e-16,-2.800831325882759,-1.603634727313459e-16,-1.111836641053593,3.105707649400977,2.942917011478074,2079.822403390205,52.5854219586974,50.04124145231931,14.041241452319316,27.91439055281629,25.337117307087382,7.428869016623521,5.141411538058256,5.141411538058256,3.240423023185008,3.240423023185008,2.096221287183119,2.096221287183119,-1.62,1667138627009.3972,4.457518904704791,9.460979947044212,5.302293787293074,224.74619680946105,14.58253409870731,12.160036053899976,0.0,1.431199657232634,0.0,11.9386105759037,9.589074368143644,0.0,0.0,0.0,45.56378370728941,48.74667719147601,52.01888071562888,26.571451950663764,72.1481579328087,11.9386105759037,1.431199657232634,0.0,29.46978842681539,83.88517195800895,0.0,23.72931976817597,0.0,0.0,0.0,0.0,0.0,0.0,36.71867250509351,19.06280027574374,29.46978842681539,113.62166734311654,23.72931976817597,0.0,0.0,0.0,72.83,149.02289072890403,17.813625705164963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.58253409870731,41.18319778616903,313.2369132500768,0.0,27.30282488365523,3.774755989242892,-2.51389925568993,-32.67985826452383,-7.302838194787149,-46.116669447827405,-18.70122896014667,0.0,0.75,29.0,1.0,5.0,2.0,1.0,3.0,0.0,0.0,0.0,5.0,1.0,5.0,11.0,0.0,1.0,1.0,3.0,4.1955000000000044,110.83780000000009,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Dinitrobenzene",-3.39,-36.80537188,2.74237983,-37.17552295,0.0,0.0,-12.4438,-9.7014,-11.0726,3919.075859,93414.621142,95.884614,0.3543,10.457226001511716,10.457226001511716,1.029907407407406,-1.106674225245654,0.494119262943899,168.108,164.07599999999996,168.017106608,62.0,0.0,0.269429190579248,-0.258309581839723,0.269429190579248,0.258309581839723,1.0,1.25,1.416666666666666,14.14400346458342,-0.089320617706436,0.8719473741341741,-2.09342708888978,0.9162091621258012,-2.042409028730828,3.735889709999898,-0.465946197049011,2.140020892483553,3.76679642330648,429.7872820395883,12.618802153517008,9.52742035285537,5.527420352855369,7.285468820183674,4.677510338840181,2.67751033884018,1.711433165670055,1.711433165670055,0.96375516942009,0.96375516942009,0.481877584710045,0.481877584710045,-1.979999999999999,2268.422146032566,4.147484478053565,2.951611860781723,1.540010099734881,72.35723656516778,0.0,0.0,0.0,0.0,11.374772549367124,0.0,20.228636537531145,0.0,0.0,0.0,0.0,0.0,24.16967483065318,15.32965632231622,15.32965632231622,11.374772549367124,0.0,0.0,0.0,0.0,0.0,44.39831136818432,0.0,0.0,0.0,11.374772549367124,0.0,0.0,9.846622097635342,0.0,20.228636537531145,5.483034224680881,24.16967483065318,0.0,0.0,0.0,86.28,45.39106947765565,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,28.64185185185185,0.0,18.701103552532125,20.91445200302343,-2.137777777777777,0.0,-4.119629629629628,0.0,0.0,0.0,0.0,12.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,6.0,2.0,0.0,0.0,0.0,1.0,1.503,39.75080000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Reposal,-2.696,-57.30030118024237,2.737949332002144,-58.02617679919285,2.498887813075962,0.0,-10.678352647072268,-7.940433021412707,-9.309363978037778,13648.469104065198,312303.3463043016,175.11269028178828,0.201810918731983,13.4313279478458,13.4313279478458,0.908262471655328,-4.495740740740744,0.584600641278881,262.309,244.165,262.1317424360002,102.0,0.0,0.327650702198058,-0.276533454600921,0.327650702198058,0.276533454600921,1.5789473684210522,2.31578947368421,3.0,9.724848929861624,-0.247589854167941,-1.540743955509782e-33,-2.683617508942734,-1.4553415841468112e-17,-2.792576142528409,1.5577108106846961e-16,-1.06305761855598,2.789676707583284,2.759562966865425,1134.804043799032,29.54145188432738,27.119172062391502,9.119172062391506,16.07414395477849,13.901226817695626,5.00679962669571,3.741486112402,3.741486112402,2.723473999182911,2.723473999182911,1.809966360471161,1.809966360471161,-1.65,20203815.1031658,3.324710085321205,4.182318719822826,1.637068968660997,136.76627495705816,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,12.903963863331246,49.22564440744232,20.561378342553297,1.37075855617022,39.1394326075954,17.845473971041084,0.0,10.619626706576751,17.202905840122938,38.716516623942574,0.0,11.625176276104837,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,17.202905840122938,60.64865352266615,11.625176276104837,2.823684156656401,0.0,0.0,75.27000000000001,96.00969941778818,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.75582105537992,146.735546382905,0.0,38.96271215199042,-1.816524943310656,-6.687986111111114,-13.29024714978584,-4.14962293713782,-20.979366457231045,-4.191177602985642,0.0,0.642857142857142,19.0,2.0,5.0,2.0,1.0,3.0,0.0,0.0,0.0,3.0,2.0,5.0,3.0,1.0,1.0,2.0,3.0,1.495199999999999,67.93640000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Ethyl decanoate,-4.1,-46.10815396158317,4.753118896960439,-46.70462998832644,2.813509094535536,0.0,-11.191212601476398,-6.438083965996244,-8.814626013403212,10374.622312320404,220453.77214566493,150.8159397736881,0.033089948725664,12.238800002381575,12.238800002381575,2.721354984927091,-4.762057114512474,0.418904544601119,200.3220000000002,176.12999999999997,200.177630008,84.0,0.0,0.305267425658985,-0.465969207879449,0.465969207879449,0.305267425658985,1.142857142857142,1.8571428571428568,2.571428571428571,-3.595206973471332e-16,-0.249184369751394,-2.087352062705748e-16,-2.709357796575385,-2.1273834678230868e-16,-2.570703115714635,-4.467265583267635e-16,-1.162924174172603,2.639620286719532,6.95513482770295,889.0574310727235,31.784457050376176,30.816496580927726,6.816496580927726,15.877827084841575,15.112372435695796,3.112372435695794,1.4915816237971962,1.4915816237971962,0.6832908118985981,0.6832908118985981,0.310395405949299,0.310395405949299,-0.53,7681764.886764876,1.5748129450313142,10.550192461908578,9.557183958151702,121.74797361977028,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,45.08944152527195,13.22481701862506,36.52961313707422,9.300502355256729,42.42960548595717,5.969305287951849,0.0,0.0,0.0,64.68718344522638,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,97.58538879331157,0.0,0.0,0.0,0.0,26.3,77.21547397609451,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,32.89820534808528,184.90915216633323,0.0,12.238800002381575,0.0,0.0,-2.721354984927091,0.0,-36.79323959612847,-11.716690920992558,0.0,0.916666666666666,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,11.0,0.0,0.0,0.0,0.0,3.690200000000002,59.24300000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fenuron,-1.6,-35.33458502,4.02262774,-35.86484212,6.626,0.0,-10.087,-6.0643,-8.0756,6138.847245,142231.21618,122.381112,0.0656,12.15732804232804,12.15732804232804,0.334398148148148,-3.43554835128496,0.673780038104813,164.20800000000008,152.11199999999997,164.094963004,64.0,0.0,0.320816637595378,-0.330653043477143,0.330653043477143,0.320816637595378,1.583333333333333,2.25,2.833333333333333,2.570855772804585e-15,-0.244322203247324,-2.37498239300745e-17,-2.476341952792096,4.8945320615157226e-17,-2.612344529242995,5.621616098462536e-16,-0.996413926213739,2.393904125588069,3.523760346079836,622.9582111114993,19.196152422706632,17.80267548146378,5.802675481463779,10.61880215351701,8.769371729481785,2.822158133981826,1.703394579084992,1.703394579084992,0.8855374371262701,0.8855374371262701,0.444946945333753,0.444946945333753,-1.509999999999999,58028.2360042548,1.8677941127334687,3.758873354833853,2.268477910803053,88.91515005079401,10.209723084138854,0.0,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,18.127256122989884,12.08483741532659,27.86359141226937,6.853792780851101,21.28472338027244,11.718500787021634,0.0,4.899909730850478,0.0,0.0,19.261467153852863,30.21209353831648,0.0,0.0,5.309813353288376,10.481923458755384,0.0,0.0,24.88267804375304,0.0,0.0,15.07834411787242,30.21209353831648,1.4118420783282,0.0,0.0,32.34,60.782157856753074,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,16.49018619620062,87.97788202317963,0.0,11.609436413454269,-0.334398148148148,-0.954166666666666,0.0,-6.260990252582513,0.0,-6.87109670256992,0.0,0.222222222222222,12.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,3.0,0.0,0.0,0.0,1.0,1.7801,49.14770000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Ethyl propyl ether,-0.66,-20.88739743941725,11.2809508565162,-21.143341830769987,1.455288951024254,0.0,-10.831647503326282,0.449318547849767,-5.191204269910182,2127.0981420719327,43530.99819652836,68.17583602636482,0.0,7.139583333333333,7.139583333333333,3.383758503401361,-3.642708333333335,0.474106795831282,88.14999999999995,76.054,88.088815004,38.0,0.0,0.056643645574978,-0.381749923470028,0.381749923470028,0.056643645574978,1.833333333333333,2.833333333333333,3.5,-7.602765013252834e-16,-0.249193231990885,-0.187976721642201,-2.5548130202478543,-0.03425300449376,-2.54025906063332,-2.385363334669988e-16,-1.11860435810206,1.960007437212719,5.329878925967696,296.5700807782033,15.207106781186548,14.908248290463863,2.908248290463863,7.457106781186548,7.158248290463863,1.1582482904638631,0.431186217847897,0.431186217847897,0.153093108923948,0.153093108923948,0.051031036307982,0.051031036307982,-0.04,1764.006693491447,0.509750800996795,4.960000000000001,3.96,56.172210716936654,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,13.22481701862506,24.084038935194336,5.483034224680881,21.185965627842688,0.0,0.0,0.0,0.0,20.076709135920737,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.117970485832576,4.736862953800049,0.0,36.525811809963386,0.0,0.0,0.0,0.0,9.23,33.19467962175332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.30918367346938,0.0,0.0,0.0,0.0,0.0,0.0,-3.570833333333334,-13.988350340136058,0.0,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.4329,26.783999999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Propanol,0.43,-14.56822423,12.32463463,-14.73724235,2.049,0.0,-11.0398,1.2848,-4.8775,918.115505,18680.573864,44.561976,0.0,6.9375,6.9375,3.166666666666666,-3.166666666666667,0.428404794031628,60.096000000000025,52.032,60.057514876,26.0,0.0,0.210416357748332,-0.39370690164051,0.39370690164051,0.210416357748332,2.5,3.25,3.25,-0.059788507868113,-0.2446528414193,-0.580400031171269,-2.505273522051776,-0.607756264681213,-2.512782151157864,-0.271965566269976,-1.127721055302049,1.805472298580093,4.951010560684259,140.66635800869278,10.207106781186548,9.908248290463863,1.9082482904638631,5.060660171779822,4.612372435695795,0.704124145231931,0.329124145231931,0.329124145231931,0.0,0.0,0.0,0.0,-0.04,173.32534066368896,0.28884010868986,1.297837837837838,1128.9599999999998,37.58980326828852,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,14.304569363971307,1.37075855617022,14.704118084298752,0.0,1.431199657232634,0.0,0.0,19.783802261541343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,23.299094127782897,0.0,0.0,0.0,0.0,20.23,19.783802261541343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,53.29166666666666,0.0,0.0,3.458333333333333,0.0,0.0,0.0,-3.166666666666666,-6.333333333333333,0.0,1.0,4.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,0.0,0.3871,17.354800000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylnapthalene,-3.77,-28.64742619,3.23161305,-29.20321713,0.917,0.0,-10.1388,-6.9072,-8.523,5474.585973,135495.152682,119.187451,0.1249,7.926041666666666,7.926041666666666,0.301851851851851,-2.810899116591081,0.529725659115002,142.20100000000008,132.12099999999998,142.07825032,54.0,0.0,0.063205498378848,-0.061629707577809,0.063205498378848,0.061629707577809,1.09090909090909,1.9090909090909087,2.727272727272727,10.1438255664737,-0.243499994810848,-5.186827427300618e-17,-2.29630018093365,-1.0402275685746985e-17,-2.140250383980538,1.9777925192489567,-0.945631871506286,2.360370226909237,3.191550763423993,758.6489408895725,16.273502691896258,15.5,5.5,9.496793685588862,8.0,3.0,2.0,2.0,1.25,1.25,0.7812500000000001,0.7812500000000001,-1.299999999999999,26268.560255272907,1.713442554085276,2.387074829931972,1.116826331893962,80.52771476730686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.86038244534006,17.62434054622527,4.11227566851066,9.59530989319154,13.7075855617022,10.772448428929591,0.0,0.0,0.0,6.851892117295679,0.0,47.86038244534006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,19.2710370533992,42.29693095364306,0.0,10.772448428929591,0.0,0.0,54.71227456263573,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,76.32667765022674,0.0,0.0,-0.641550925925925,-0.6758975812547231,0.0,-4.281663359788359,0.0,-2.810899116591081,0.0,0.09090909090909,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,3.148220000000001,48.68500000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorodibromethane,-1.9,-15.34236246,4.08289784,-15.37285144,3.06,0.0,-12.3917,-8.3088,-10.3502,1851.131214,96346.597052,67.775703,0.067,6.536265432098766,6.536265432098766,1.152777777777777,-1.152777777777777,0.535800742710805,208.28,207.272,205.813351912,26.0,0.0,0.142873538948378,-0.097746386429727,0.142873538948378,0.097746386429727,2.0,2.0,2.0,79.903,-0.082048362690342,-0.016877916737847,-1.956467976885936,0.8446,-1.8669049180064832,8.926,-0.366197450774007,0.7219280948873621,3.023715784073817,25.11941547876375,4.5,2.633893419027681,5.561815443275544,2.0,1.06694670951384,2.530907721637772,0.214285714285714,4.155493895445699,0.0,0.0,0.0,0.0,1.25,3.609640474436811,3.44047619047619,2.485294117647059,10.53,48.18258296616176,0.0,3.171675555678246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.46082768613121,0.0,0.0,1.37075855617022,1.37075855617022,43.46082768613121,0.0,0.0,0.0,3.171675555678246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.46082768613121,3.171675555678246,0.0,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,3.171675555678246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,12.971698446402735,5.383487654320988,10.477623456790123,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.2986,27.495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Malathion,-3.37,-64.67293145164174,3.140419657352529,-65.2458289565524,3.324469191885225,0.0,-10.634171088798546,-7.493750690296485,-9.063991423138503,18241.669097669128,514103.8619220319,207.86769397990847,0.169994902510447,12.85577345521542,12.85577345521542,0.95924532312925,-5.242846133051987,0.470197193285888,330.3639999999997,311.21200000000005,330.0360669580005,112.0,0.0,0.319693822649755,-0.465927561551042,0.465927561551042,0.319693822649755,1.368421052631579,2.0,2.578947368421052,3.2486716020472744e-15,-0.249074205069844,-1.3320808856883992e-16,-2.482579406151971,-7.014782395100329e-17,-2.553960867011231,1.1723982004918382e-16,-1.054151575598467,2.5390235737245552,7.066717574120592,918.2652703593018,31.19023444431199,27.713199919210865,11.24062027206623,16.126974513242796,13.317414050427606,7.877146057592575,2.158362267078865,8.134191627552637,1.115143282981008,5.021057136353587,0.53608548306546,3.042459846775308,-0.14,7462812.34395203,4.4278605590392175,9.715029932282086,7.269182491946857,148.66034717227194,18.521220231023733,5.22598966918386,0.0,5.693537600778055,0.0,11.9386105759037,9.589074368143644,0.0,0.0,0.0,11.38172479611316,25.510640323230007,25.041973367126936,34.569239505034375,54.15470716640161,40.82072906143356,0.0,0.0,0.0,25.3026988051046,27.193875403597755,0.0,0.0,0.0,0.0,0.0,0.0,17.075262396891215,44.358475648685314,39.91715068780602,0.0,46.12112170315495,0.0,0.0,0.0,0.0,71.06,81.51044718149727,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.521220231023733,37.85126865587284,155.56763381242072,3.739495622323005,25.39407612118922,-4.264352639203833,-5.242846133051987,-5.296883503401362,0.0,-4.404331065759641,-15.544141813890644,-7.30976151173662,0.8,19.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,9.0,13.0,0.0,0.0,0.0,0.0,2.1218,77.56500000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzylchloride,-2.39,-23.09529944,4.53670433,-23.44668121,2.44,0.0,-10.9753,-6.4386,-8.706900000000001,3299.620237,90133.50669,91.367521,0.0442,7.394004629629629,7.394004629629629,0.532253086419752,-2.478703703703703,0.5073287414395531,126.58599999999994,119.52999999999996,126.023627904,42.0,0.0,0.062604319629612,-0.121551118720179,0.121551118720179,0.062604319629612,1.5,2.125,2.625,10.317181894626811,-0.163807743409934,-0.011044339837205,-2.266424368429193,0.048361291074611,-2.149862366932037,1.893433508382476,-0.7168187762621341,2.094639700632517,3.680735719882674,379.775331807026,11.964101615137755,10.877964473009229,4.633893419027681,6.675426480542944,5.438982236504613,2.31694670951384,1.094491118252306,1.28347335475692,0.594491118252306,0.78347335475692,0.297245559126153,0.39173667737846,-0.49,1235.837423373185,1.511705138356066,2.729135295311661,1.239206402911982,63.93440496194995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,30.21209353831648,5.563451491696996,8.57362383571415,6.853792780851101,9.59530989319154,11.600939890232516,0.0,0.0,0.0,5.832106723373709,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,5.832106723373709,0.0,15.158761384888534,30.21209353831648,0.0,0.0,0.0,0.0,41.60765175338718,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,50.9970449105568,5.330840891912319,0.0,0.0,-0.532253086419752,-2.478703703703703,-2.955817901234567,0.0,0.0,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.4254,35.99900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-t-Crotonaldehyde,0.32,-15.641988060108831,3.015222107898654,-15.867091714321043,5.848213383661179,0.0,-11.007097181504976,-7.991868786499604,-9.499520451973938,1137.3154783059126,25844.23349901177,52.31964079084288,0.137726088963986,10.083148148148148,10.083148148148148,1.078703703703703,-2.770046296296296,0.328596255703904,70.09099999999997,64.04299999999999,70.041864812,28.0,0.0,0.142007665793918,-0.298576497289237,0.298576497289237,0.142007665793918,2.2,3.0,3.2,-2.3460287961135424e-15,-0.244464413081091,-0.192358817959372,-2.211522415595084,-0.102615895728271,-2.103697317321048,-0.000609065296681,-0.95037614969725,1.821595868641627,4.821572323709328,201.118047774979,9.232050807568877,8.408248290463863,2.408248290463863,4.764742878019982,3.954124145231931,0.9541241452319312,0.352062072615965,0.352062072615965,0.113531036307982,0.113531036307982,0.025515518153991,0.025515518153991,-0.5900000000000001,136.61969014812203,0.579119382572861,3.41,3.410000000000001,39.73581943988577,0.0,7.632970718501461,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.052071746035566,12.903963863331246,4.11227566851066,2.74151711234044,13.019088521093142,6.262212162331241,0.0,0.0,0.0,6.851892117295679,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,15.076443454316998,12.104143492071133,0.0,0.0,0.0,17.07,25.218247771698053,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,39.55391203703704,0.0,10.083148148148148,0.0,0.0,0.0,-2.164351851851851,-1.4526620370370371,-2.770046296296296,0.0,0.25,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.7614000000000001,20.878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorbromuron,-3.924,-46.98760889482267,3.649067792220471,-47.49347368624366,10.33732455013118,0.0,-10.59986323738331,-6.950791549266013,-8.775360665420791,10330.507887511312,305736.8415874366,158.3622745877376,0.110433455807738,12.226666548563868,12.226666548563868,0.124829000272948,-3.390756684618292,0.851257210172857,293.54799999999983,283.468,291.96141734000025,82.0,0.0,0.34498231963746,-0.306010247374204,0.34498231963746,0.306010247374204,1.866666666666666,2.666666666666666,3.333333333333333,11.937979128309332,-0.245711054379535,0.013648360622159,-2.41342759262166,0.139448810065912,-2.553198140071864,2.338127327138583,-0.9984562952333412,2.457131621827908,3.432923327999577,665.4295118361727,19.90325920389318,16.966852717946097,9.308778203079257,11.09192869997933,8.31042773580802,4.534176882874641,2.131613533096823,3.302576275663403,1.183970134475316,2.290467836762888,0.595025648813157,0.930024047191228,-0.78,95803.56193507012,4.236568463731512,5.344008008480588,3.370769532398785,115.34360661196628,5.309813353288376,0.0,1.4118420783282,0.0,0.0,6.031114512338072,4.837588583736633,9.85775490903717,0.0,0.0,11.600939890232516,34.057200020939234,21.24820835930888,20.28513710964524,23.380794851668632,39.2493845752035,0.0,5.063217724965349,0.0,0.0,19.32359271245321,27.622608952563624,0.0,0.0,5.309813353288376,10.481923458755384,0.0,27.530883788181864,25.10811159646825,4.837588583736633,0.0,12.33682700553198,22.599975638822297,6.434475392069527,0.0,0.0,41.57,53.945387307883024,4.794537184071822,0.0,9.78253286912079,0.0,0.0,0.0,0.0,0.0,20.767532481685983,25.349608974092693,73.05313746922602,8.657741141220201,16.345329861111107,-1.1637629125724351,-0.81334089191232,0.0,-3.851476639266817,0.0,-3.390756684618292,-3.309093565409704,0.222222222222222,15.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,6.0,4.0,0.0,0.0,0.0,1.0,3.127600000000002,62.94270000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"9,10-Dimethylanthracene",-6.57,-41.39569157514479,2.128777908128789,-42.18401692744886,0.031240595610163,0.0,-9.51065695532924,-7.381876982402427,-8.446266968865833,11283.547083046533,280625.3904433104,170.6095232186876,0.363113004060978,8.226563681027967,8.226563681027967,0.592911470143612,-3.069227135298565,0.471073460166623,206.2880000000001,192.176,206.109550448,78.0,0.0,0.062934444167712,-0.061619119555092,0.062934444167712,0.061619119555092,0.6875,1.0,1.25,10.440601582371718,-0.245939774603107,9.041960618827731e-17,-2.351176301427437,6.038568912099503e-17,-2.176895487804449,2.276529137980847,-0.945298387860082,2.62959536455048,3.005780221550807,1055.3436725346132,23.082903768654763,22.0,8.0,13.529485756039968,11.5,4.5,3.25,3.25,2.375,2.375,1.625,1.625,-1.819999999999999,1722724.1815825915,2.704385386378437,3.344239666520943,1.163037640249095,115.19420341410992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,46.375584075844536,8.224551337021321,10.96606844936176,19.19061978638308,21.544896857859182,0.0,0.0,0.0,13.70378423459136,0.0,59.46625264470035,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,30.317522769777067,48.33934966130636,0.0,21.544896857859182,0.0,0.0,94.71493373715089,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,112.1254178214496,0.0,0.0,-2.37164588057445,-1.473148148148147,0.0,-6.308836188796506,0.0,-6.138454270597129,0.0,0.125,16.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,4.609840000000004,70.92800000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-alachlor,-3.26,-55.81408501799866,4.125921083836094,-56.53111981331213,6.190522593957653,0.0,-10.77342471114574,-6.647499328406089,-8.7104877337732,15158.971810820574,365608.953374897,188.57219329115776,0.079933889117012,13.08280565003779,13.08280565003779,0.7919675925925921,-4.202242063492063,0.586931627390579,269.77199999999976,249.612,269.1182565600004,100.0,0.0,0.243316122176122,-0.363889798069381,0.363889798069381,0.243316122176122,1.5,2.166666666666666,2.666666666666666,5.45436476724837e-16,-0.249096831357376,-1.1744897162767488e-16,-2.525789129564809,-2.872859280810554e-17,-2.597068931469172,6.534336459902718e-17,-1.052958224210608,2.606086987218681,4.745564383000754,1028.6352439265577,30.82590893470356,28.64167464943691,9.397603595455369,16.33787506299097,14.222175065450346,4.600139538459573,2.652009842569231,2.840992079073845,1.7430682768957162,1.904735377349613,1.08070592121706,1.165221346689912,-1.059999999999999,12838501.841658726,3.154251061658102,7.391222319261366,3.238713659784499,141.78851726466172,4.736862953800049,12.515026749276563,0.0,5.9071797293515065,0.0,0.0,9.6944469149223,0.0,0.0,11.600939890232516,31.831040357581244,23.87275278605275,20.745538020584785,19.39497183638576,36.94657126127628,23.195505894267583,0.0,0.0,0.0,26.44963403725012,24.45288893900963,29.25415910638388,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,25.460158937510656,22.27724994053063,0.0,52.24585834138979,18.127256122989884,0.0,0.0,0.0,29.54,91.7512480866787,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,39.01611101363693,159.02853615082867,5.368199054827691,12.290838057445196,0.0,-5.384405549256738,-6.126133353804485,-4.56828518675989,-7.896611630763422,-11.91692602040817,-3.767433744331066,0.5,18.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,4.0,9.0,0.0,0.0,0.0,1.0,2.987100000000001,75.28000000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclohexene,-2.59,-17.93187462,5.21455636,-18.22542718,0.419,0.0,-10.3601,-5.1455,-7.7528,2050.637144,45481.420708,69.132976,0.011,7.346875000000001,7.346875000000001,1.154976851851851,-3.21712962962963,0.392513412627164,82.14599999999994,72.06599999999999,82.07825032,34.0,0.0,0.057246284470865,-0.088539092621116,0.088539092621116,0.057246284470865,1.333333333333333,1.833333333333333,2.333333333333333,-0.075070495219771,-0.18943981439317,-0.59688626692806,-2.64792596507499,-0.546625615570089,-2.4944752100380843,-0.214935277148021,-1.075179396223964,2.124219034071898,3.643087085738306,316.32075523294714,13.154700538379252,13.0,3.0,6.815384140902211,6.5,1.5,0.75,0.75,0.375,0.375,0.1875,0.1875,-0.26,1463.5869144755377,0.520546007307437,2.012323325522952,0.8522145467348151,52.91823241577726,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.104143492071133,25.49169960531752,10.96606844936176,2.74151711234044,13.7075855617022,0.0,0.0,0.0,0.0,25.49169960531752,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.19928516701973,12.104143492071133,0.0,0.0,0.0,0.0,37.595843097388645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,73.13472222222222,0.0,0.0,0.0,0.0,0.0,-2.309953703703703,-12.491435185185184,0.0,0.0,0.6666666666666661,6.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.1166,27.607999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hydrocortisone ,-3.09,-80.6542618280248,2.947134083539419,-81.60562823985886,7.854820268217924,0.0,-10.51236491768906,-7.565273633069274,-9.038817603730475,27243.0032526296,616360.8212072822,244.14116036703004,0.286944017843657,14.275391493310412,14.275391493310412,2.339861934577166,-5.728924910241878,0.6960164410604951,362.4659999999995,332.22600000000006,362.2093240600008,144.0,0.0,0.211531657315187,-0.392772864402291,0.392772864402291,0.211531657315187,1.5,2.423076923076923,3.153846153846153,5.343410620877347e-16,-0.245986609550323,-8.673313488914093e-17,-2.940448900491522,-1.288906678693192e-16,-2.918722484936547,-4.704824205223045e-17,-1.133775732390344,3.125411486129111,2.733199931824074,1799.1373014055266,44.93072142031815,42.54124145231931,12.541241452319316,24.27407366254907,21.74536559755125,7.020620726159658,5.770620726159658,5.770620726159658,4.37173680533711,4.37173680533711,3.056659214567152,3.056659214567152,-1.04,61401865798.17158,4.265416600582682,5.727622740292945,2.138229150219643,196.4400369055521,15.326424573321638,12.160036053899976,11.566489892729878,4.293598971697903,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,67.38648467949785,43.31536216264124,11.563052251630868,61.92597995806128,11.566489892729878,4.293598971697903,0.0,28.5118539948828,69.99532738183069,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,49.42656751859938,9.589074368143644,28.5118539948828,95.32473956049289,11.625176276104837,0.0,0.0,0.0,94.83,128.2578327884645,17.813625705164963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.326424573321638,33.07952865127252,263.13507932302684,0.0,27.61194960393383,11.988258883675412,-18.8514390141451,-22.732342783247493,-2.339861934577166,-41.52296651168633,-14.872010900313352,0.0,0.8095238095238091,26.0,3.0,5.0,4.0,0.0,4.0,0.0,0.0,0.0,5.0,3.0,5.0,7.0,3.0,0.0,3.0,4.0,1.7815999999999992,95.14240000000004,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pyrimidine,1.1,-16.42975143,2.71522196,-16.68469749,2.658,0.0,-10.2276,-7.5124,-8.87,1365.489072,32566.783909,58.555729,0.1932,6.957407407407407,6.957407407407407,0.337037037037036,-0.383333333333333,0.452557143097993,80.08999999999997,76.05799999999999,80.037448128,30.0,0.0,0.114757412176101,-0.24483190956158,0.24483190956158,0.114757412176101,1.333333333333333,2.0,2.666666666666666,11.604219006284486,-0.091289260225834,-0.08084893601702,-2.027107867319444,-0.105702945886163,-1.9718784378467864,1.870478290060776,-0.416631308640867,1.823590004048066,3.310532874722407,238.4296583765569,7.723614639131598,6.894427190999916,2.894427190999915,4.6090609052806215,3.394427190999915,1.394427190999915,0.6722135954999571,0.6722135954999571,0.323606797749978,0.323606797749978,0.155901699437494,0.155901699437494,-0.92,153.18156034003755,1.025681072793961,1.499802839605679,0.5163568727137451,41.49058108206125,0.0,7.674130270136447,0.0,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,0.0,6.042418707663295,12.345790421629522,4.11227566851066,5.483034224680881,0.0,0.0,9.967957041894415,0.0,0.0,0.0,24.691580843259043,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,5.483034224680881,24.691580843259043,0.0,0.0,0.0,25.78,0.0,0.0,0.0,24.691580843259043,0.0,0.0,0.0,0.0,0.0,9.967957041894415,5.483034224680881,27.63037037037037,0.0,6.497407407407407,0.0,0.0,0.0,-0.337037037037036,-1.124074074074073,0.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.476599999999999,22.032,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Chloronitrobenzene,-2.92,-30.3995921,2.50430741,-30.72968934,5.656,0.0,-11.5476,-9.0433,-10.2954,3615.916225,98375.542116,93.917762,0.2731,10.41414210128496,10.41414210128496,0.41148148148148,-0.961234567901234,0.463602103141989,157.556,153.52399999999997,156.993056048,52.0,0.0,0.26902742699301,-0.258309626939414,0.26902742699301,0.258309626939414,1.5,2.0,2.4,13.45381873804129,-0.089319048990132,0.6678135722213481,-2.107407923720645,0.7982087498864141,-2.00173251842708,3.75803306620606,-0.445882001401533,2.112066060343762,3.682463305848331,393.7779106905112,11.04145188432738,8.641674649436911,5.397603595455366,6.374785217660715,4.277737405924704,2.655701878933931,1.419698819339641,1.797663292348868,0.7638687029623511,0.9528509394669652,0.381934351481175,0.476425469733482,-1.09,971.5503877581306,3.344861860188002,2.66261917501891,1.448106572283478,68.00752706954968,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,11.600939890232516,12.08483741532659,17.107470729067916,10.406345273498552,10.406345273498552,17.28832616491608,0.0,0.0,0.0,0.0,0.0,39.30662641316008,0.0,0.0,0.0,5.687386274683562,0.0,11.600939890232516,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,43.14,39.80300546789574,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.083974114913396,28.751296296296296,5.427271352985638,9.452907533383724,10.002660619803478,-0.857037037037036,0.0,-2.665987654320986,0.0,0.0,0.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,4.0,1.0,0.0,0.0,0.0,1.0,2.2482,38.106400000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl propionate,-0.14,-20.78960238864813,5.01911191436823,-21.011571355591048,2.851649581092515,0.0,-11.508497915603078,-6.48937028624179,-8.998934100922435,1527.9179474624011,32578.33936978834,57.73793298232755,0.014812689085327,10.809861111111111,10.809861111111111,1.918981481481481,-3.318055555555556,0.437850877778662,88.10599999999997,80.042,88.052429496,36.0,0.0,0.304720731440923,-0.469002950283005,0.469002950283005,0.304720731440923,2.333333333333333,3.166666666666666,3.666666666666666,-4.3856038115863626e-17,-0.248212083082472,-1.780937611681801e-16,-2.381817499335501,-2.864269701975836e-17,-2.389323776654944,-4.165432827852151e-17,-1.048372474452041,1.79651988672487,4.703440903737526,224.4762283888888,11.784457050376172,10.816496580927726,2.8164965809277263,5.877827084841576,5.112372435695795,1.112372435695794,0.51451955118123,0.51451955118123,0.194759775590615,0.194759775590615,0.025515518153991,0.025515518153991,-0.53,362.8970171184239,0.702861031672485,2.693713646532438,1.758184438040345,48.34890870191254,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.851892117295679,0.0,13.226717682180478,11.150228127393248,20.497468587233627,5.969305287951849,0.0,0.0,0.0,13.22481701862506,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,24.190885467986817,0.0,0.0,0.0,0.0,26.3,26.232074765459497,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,56.74164351851852,0.0,10.809861111111111,0.0,0.0,-1.918981481481481,0.0,-3.318055555555556,-3.25462962962963,-3.143171296296296,0.75,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.5694,22.30699999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Chloronitrobenzene,-2.55,-30.394987,2.3944624,-30.72293866,7.726,0.0,-11.4601,-9.0656,-10.2629,3615.582189,98375.456687,93.912654,0.2997,10.431557067271353,10.431557067271353,0.5685185185185181,-0.93037037037037,0.463602103141989,157.556,153.52399999999997,156.993056048,52.0,0.0,0.287370893807552,-0.258263257370416,0.287370893807552,0.258263257370416,1.6,2.2,2.8,13.47739903771427,-0.092695476960873,0.661994513994501,-2.109369879363381,0.851818569127598,-1.996608052123733,3.75872931078937,-0.440418844272686,2.112066060343762,3.682463305848331,393.7779106905112,11.04145188432738,8.641674649436911,5.397603595455366,6.374785217660715,4.277737405924704,2.655701878933931,1.419698819339641,1.797663292348868,0.8061264156987771,1.079624077676243,0.416437629448293,0.579935303634835,-1.09,971.5503877581306,3.344861860188002,2.66261917501891,1.247379921555899,68.00752706954968,0.0,5.022633313741326,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,23.685777305559107,6.042418707663295,6.042418707663295,10.406345273498552,10.406345273498552,17.28832616491608,0.0,0.0,0.0,0.0,0.0,39.30662641316008,0.0,0.0,0.0,5.687386274683562,0.0,11.600939890232516,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,43.14,39.803005467895744,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.083974114913396,28.69463277903754,5.418240740740739,9.501186696900982,9.863038548752836,-0.7938271604938261,0.0,-2.57216049382716,0.0,0.0,0.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,4.0,1.0,0.0,0.0,0.0,1.0,2.248199999999999,38.106400000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Neburon,-4.77,-52.93438884198096,3.630319848376797,-53.58061108581249,10.55125648927034,0.0,-10.273734406892856,-6.643390562321567,-8.458548122377817,13911.07202904606,361684.099849529,181.68091480838137,0.109550038566165,12.902920445956156,12.902920445956156,0.517752425044092,-4.225268858829541,0.8745091815553021,275.1789999999997,259.051,274.0639684920004,94.0,0.0,0.321078031904641,-0.32759533361641,0.32759533361641,0.321078031904641,1.647058823529411,2.470588235294117,3.176470588235294,10.341139613790205,-0.248423630632172,-2.7665793573905465e-17,-2.636541493790177,9.651911789587486e-17,-2.6808126962729,0.260201170252707,-1.124327435732039,2.616633710917995,3.796364217348894,913.8772862585988,26.696152422706632,24.05860442748224,9.570462319519145,14.368802153517008,11.897336202491012,4.706051553009508,2.443162450969209,3.199091396987664,1.340439057657654,2.004117816381167,0.692241242339897,0.923481191580936,-0.929999999999999,2313679.85986791,3.548497156351056,6.720048012715092,4.443367630659019,134.2363908484184,10.209723084138854,0.0,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,36.42669679909009,24.500181024319264,35.6091755333244,14.157542295993313,26.76775760495332,34.92038056748667,0.0,4.899909730850478,0.0,19.59774191995444,18.782499937886566,28.17252275047253,0.0,0.0,5.309813353288376,10.481923458755384,0.0,23.20187978046503,24.40371082778674,0.0,0.0,40.15912026250775,18.127256122989884,11.457108705810851,0.0,0.0,32.34,83.17117512618566,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.17510020134655,121.93353853996432,11.411717251714414,12.0155999622071,-1.812469879882623,-1.107552949420508,0.0,-5.136326246579899,-8.221035728268626,-11.944582060845292,0.0,0.416666666666666,17.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,5.0,6.0,0.0,0.0,0.0,1.0,4.257200000000004,73.01870000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Buthidazole,-1.877,-52.73944956,3.52693555,-53.33250082,4.535,0.0,-10.7625,-7.2356,-8.9991,12301.692127,303551.966281,168.293067,0.1166,12.766484670256991,12.766484670256991,0.08646022297808,-3.723584419879063,0.8143374719013521,256.33100000000013,240.203,256.099396752,94.0,0.0,0.327961664467577,-0.37107725685064,0.37107725685064,0.327961664467577,1.7058823529411762,2.5294117647058822,3.176470588235294,10.083908270022055,-0.246896447824218,-1.1243136627481321e-17,-2.599733775328467,0.0,-2.6335566365524903,0.249689913366787,-1.094102010850319,3.026093334375809,2.828199004659348,882.0617286623796,26.21517847069432,24.013599253391423,8.830095834319147,14.425704141204152,11.963599253391422,4.871847543855284,3.010139365227969,3.9661102131969983,1.7195296164423302,2.747512687679375,1.00641107729583,1.748031321088294,-1.21,3238888.217649116,3.21244458414145,3.91878357529238,2.119009381184782,126.43484313530853,10.00871792195769,5.007623696852766,6.203952809936554,6.562758137071967,0.0,6.031114512338072,0.0,9.6944469149223,0.0,10.197363616602075,31.892462229821778,0.0,28.839920043721666,10.609135352826604,30.46472371773233,22.499458870112143,1.431199657232634,15.097273347452552,0.0,32.174619631220374,18.372596315448668,5.007623696852766,0.0,0.0,4.899909730850478,9.926095663911155,0.0,11.336785877934735,47.345035102665214,5.41499046939678,0.0,46.12467839129314,0.0,0.0,0.0,0.0,69.56,66.71751263569921,4.794537184071822,0.0,16.236695608785215,0.0,0.0,0.0,0.0,0.0,15.306171807709289,21.992577999785933,122.27315700585788,-0.104942365835223,12.284329412320483,8.596046508881331,-3.610188846371882,0.0,-1.771110166288738,-3.432644675925925,-18.151313539304613,0.0,0.7000000000000001,17.0,1.0,6.0,0.0,1.0,1.0,0.0,1.0,1.0,5.0,1.0,7.0,3.0,0.0,1.0,1.0,2.0,1.025799999999999,65.12080000000003,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Nitrobenzene,-1.8,-26.34917677,2.77094266,-26.69165235,7.411,0.0,-11.7667,-8.9958,-10.3812,2699.691399,65218.88237,81.489818,0.2405,10.396001511715795,10.396001511715795,0.6337037037037031,-0.9859259259259252,0.42007574463424,123.11099999999996,118.07099999999998,123.0320284,46.0,0.0,0.268921627043958,-0.258309638443505,0.268921627043958,0.258309638443505,1.444444444444444,2.0,2.444444444444444,12.596988876038049,-0.093496734576716,0.532742530996786,-2.124046096998068,0.589052628522034,-2.018071107198639,3.027676214736538,-0.462911546642019,2.112066060343762,3.682463305848331,390.1682702160744,11.04145188432738,9.263710176427685,4.263710176427685,6.374785217660715,4.588755169420089,2.08875516942009,1.230716582835027,1.230716582835027,0.669377584710044,0.669377584710044,0.334688792355022,0.334688792355022,-1.38,971.5503877581306,2.096776982175551,2.259334200664761,1.252832200197899,59.10923134283584,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,18.127256122989884,0.0,12.08483741532659,11.777103829668771,11.777103829668771,5.687386274683562,0.0,0.0,0.0,0.0,0.0,40.326411807082046,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,10.114318268765572,6.853792780851101,30.21209353831648,0.0,0.0,0.0,43.14,40.82279086181771,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.853792780851101,35.694848828420255,0.0,9.41007558578987,10.396001511715795,-0.892592592592592,0.0,-3.608333333333332,0.0,0.0,0.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,1.0,1.5948,33.0964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Iodobenzene,-3.01,-19.19217741,4.31090966,-19.50068625,4.305,0.0,-10.9396,-6.6287,-8.7842,3488.012367,148947.498895,98.053819,0.0565,7.304074074074075,7.304074074074075,0.137407407407407,-0.342207407407407,0.568417094024658,204.01,198.97,203.94359816,36.0,0.0,0.063385160984099,-0.062194926623861,0.063385160984099,0.062194926623861,1.2857142857142851,1.8571428571428568,2.428571428571428,11.2505919819501,-0.093495776106703,0.459786993188675,-2.144422332043659,0.5640978735323561,-1.978650644672524,2.677530212807402,-0.43527037421436,2.081571823985754,3.603567451474547,230.2032247724076,9.464101615137752,8.377964473009227,5.535462764185549,5.464101615137755,4.188982236504613,2.767731382092774,0.9389822365046132,2.017731382092774,0.469491118252306,1.008865691046387,0.234745559126153,0.504432845523193,-0.05,416.3143647971509,1.722990668930866,2.306710573157707,1.468848146829635,63.71809374137968,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,34.675708042394646,3.570182271065396,6.853792780851101,6.853792780851101,22.590870627068057,0.0,0.0,0.0,0.0,0.0,33.78227580938187,0.0,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,3.570182271065396,6.853792780851101,30.21209353831648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.78227580938187,0.0,0.0,0.0,22.590870627068057,0.0,0.0,6.853792780851101,36.55336296296296,1.738474074074074,0.0,0.0,0.0,0.0,-1.171837037037036,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,2.2912,39.15900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Metolazone,-3.78,-71.25627614408916,2.8236917256290823,-72.17773118455342,12.107891531495849,0.0,-10.363064544614527,-7.539373803302169,-8.951212230828517,24110.735792556698,635328.9759048165,242.8492366929921,0.243481824246596,13.958344198790623,13.958344198790623,0.295799792139078,-5.326101670587374,0.8553020577996141,365.84199999999976,349.71400000000006,365.0600900520005,126.0,0.0,0.26161337468418,-0.364339174302028,0.364339174302028,0.26161337468418,1.5,2.291666666666666,3.0,11.717161313097233,-0.246412954591028,1.751345061356397e-16,-2.602436036974987,0.092423087273642,-2.70107307628799,2.457039043519496,-0.9930956509714712,2.7942758898941342,2.679582130587743,1560.822871031473,31.23760430703402,27.352598421364554,12.925023948310736,17.877561967393284,13.822812821386636,7.799199836696628,4.39135927472308,6.127704717852485,2.898564242788882,4.116184843617999,1.912099164585566,2.8498842912904,-2.089999999999999,112358434.30195944,6.014326315266729,5.767518337625222,2.746933359893736,167.47128329918283,5.309813353288376,13.86099488351039,1.4118420783282,10.023291153407584,5.9071797293515065,0.0,9.6944469149223,13.542820220500968,0.0,0.0,29.7281960132224,37.39449184927824,13.91193761170488,25.86878097331342,35.267721633598214,38.90618332235873,0.0,0.0,5.12502323617203,24.741094961445345,10.209723084138854,52.40404854311508,0.0,0.0,15.334746320310884,11.374772549367124,0.0,11.600939890232516,20.466803965016656,10.023291153407584,6.851892117295679,40.59319351497437,41.14999572149754,9.258159548725928,0.0,0.0,92.5,109.57541017285868,13.212334168400758,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,0.0,33.65632735542997,152.84924490917302,5.915557539624698,12.206053647539258,-2.4519126123245423,-5.189459198545673,-1.908996756109851,-7.564944812844193,-3.779614079428071,-7.305382522052799,-5.326101670587374,0.1875,24.0,3.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,2.0,8.0,5.0,0.0,0.0,0.0,3.0,2.714119999999999,93.89840000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methocarbamol,-0.985,-54.48861461293602,4.134064976380642,-55.09558254955111,3.819457120805182,0.0,-10.21244255000041,-6.078427552318604,-8.145434176381668,10468.25608858232,237986.59890916373,155.50382907268693,0.055775487526295,11.340428774535017,11.340428774535017,0.7693277593151331,-3.972837773998489,0.757667099994583,241.2430000000001,226.123,241.09502258,94.0,0.0,0.404083709288107,-0.492870009666011,0.492870009666011,0.404083709288107,1.7647058823529411,2.588235294117647,3.294117647058823,10.55198781739004,-0.243239609255877,-1.733759537838425e-18,-2.5206509116438163,4.12181966929114e-17,-2.701380285771823,0.580804880969778,-1.009942320275013,2.644577886195916,3.645854362133207,874.553140983735,25.4472292782632,22.988455047819272,7.988455047819274,14.220850432611948,11.159275441069212,3.8565999596054312,2.263590317944012,2.263590317944012,1.199682648821225,1.199682648821225,0.6415079910772791,0.6415079910772791,-1.95,2024728.4983398868,3.290032558049396,6.593369086738174,4.604115582737629,120.16973695437424,25.03911402823364,19.197988512782565,14.322707823224212,1.431199657232634,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,12.08483741532659,12.08483741532659,0.0,23.487055132925224,43.38672106727824,6.093240070938415,1.431199657232634,0.0,5.719716975726273,6.080018026949988,20.155922944715165,24.16967483065318,0.0,11.49902366656781,15.193442883326371,4.794537184071822,11.49902366656781,0.0,38.86918889094341,4.736862953800049,0.0,16.44910267404264,24.16967483065318,2.823684156656401,0.0,0.0,91.01,73.71759651555082,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.31939705250736,20.703986487931672,124.46005879881668,0.0,11.340428774535017,3.764642502834466,-0.7693277593151331,-2.55204701016209,-4.354508062158902,-6.021423101175988,-7.884559594671203,-3.316597882036196,0.363636363636363,17.0,3.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,2.0,6.0,8.0,0.0,0.0,0.0,1.0,0.5302,60.03120000000003,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-butachlor,-4.19,-65.3115726453979,4.347114765088913,-66.17038871366778,7.729125768771099,0.0,-10.779062209110135,-6.431988357144958,-8.605518193380163,21489.550615214,508279.3452319802,223.3764118516242,0.073339106500759,13.492050382653057,13.492050382653057,1.035568783068784,-4.705792233560095,0.389228092460154,311.85299999999955,285.64500000000004,311.1652067520007,118.0,0.0,0.243316365620022,-0.360654614721735,0.360654614721735,0.243316365620022,1.380952380952381,2.095238095238095,2.666666666666666,9.431413356798884e-17,-0.249226522954405,-2.5054393195564373e-16,-2.60453069121534,-1.3390435931185772e-16,-2.627012385604869,3.721150620176183e-17,-1.12725570502624,2.780052643478997,4.721681762912701,1314.5595585731571,38.32590893470356,36.14167464943691,10.897603595455363,20.087875062990967,17.972175065450344,5.3501395384595725,3.004071915185196,3.19305415168981,1.907630349511681,2.069297449965579,1.154558730754425,1.239074156227277,-1.06,502936588.1599843,3.38924622963192,9.800132642319111,5.00909879013157,169.3131666088584,4.736862953800049,12.515026749276563,0.0,5.9071797293515065,0.0,0.0,9.6944469149223,0.0,0.0,11.600939890232516,45.0558573762063,30.24567768738213,29.861880697810022,18.02421328021554,45.171122598297615,23.195505894267583,0.0,0.0,0.0,46.04737595720455,23.97392172304333,29.25415910638388,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,24.98119172154436,22.27724994053063,0.0,80.0681515983655,18.127256122989884,0.0,0.0,0.0,29.54,110.87002279066684,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,47.24066235065827,208.91243993946807,5.42896205626462,12.456481599584272,0.0,-6.025475206286217,-6.6163802280171335,-5.033008971322688,-17.00424650994126,-21.340994901971875,0.0,0.5882352941176471,21.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,4.0,12.0,0.0,0.0,0.0,1.0,4.157400000000003,89.13100000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3-Dichlorophenol",-1.3,-28.06313549868622,4.055353628083097,-28.36074008784285,2.742729880740076,0.0,-10.761439251781107,-6.706077222599015,-8.733758237190063,3761.8855222579705,114827.16513586888,96.75228230256832,0.058916875919069,7.278070987654321,7.278070987654321,0.176003086419752,-0.407962962962962,0.622739722153386,163.00300000000004,158.971,161.963920108,48.0,0.0,0.293175472035568,-0.506337987443325,0.506337987443325,0.293175472035568,1.555555555555555,2.333333333333333,3.0,12.84046339623119,-0.091320392661107,0.651781840766099,-2.144900121035683,0.973478555719343,-1.926192322138048,4.088502990624465,-0.7489566838628,2.126871930032342,3.563757676047911,325.97286772671646,10.1712083963243,8.164177236482317,5.676035128519226,6.00210641759854,3.990336908705022,2.838017564259613,1.332088618241158,2.088017564259613,0.7403344323253881,1.481164866029947,0.352310073305551,0.579868147300687,-0.4,701.8677369106731,3.128848576467624,2.4602853745541022,1.288581314878892,68.5387215842548,5.108808191107212,10.772145147025231,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,29.24429848812833,12.08483741532659,0.0,9.134908982251988,9.221083859617874,23.20187978046503,1.431199657232634,0.0,0.0,0.0,0.0,28.17252275047253,0.0,5.749511833283905,0.0,0.0,5.749511833283905,23.20187978046503,6.540007848339846,0.0,0.0,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,20.23,12.08483741532659,0.0,0.0,21.837197168429853,0.0,0.0,0.0,0.0,0.0,5.108808191107212,28.74535510620833,28.36078703703704,11.128317901234569,0.0,3.681095679012347,0.0,-0.298456790123456,-1.14952160493827,0.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,2.699,38.12680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propyl butyrate,-1.92,-23.954582584340084,5.012678582180209,-24.22317663300344,2.817294890880043,0.0,-11.502025580890276,-6.489381226580647,-8.995669827563152,2203.229272854848,46927.54741905204,69.38351626861586,0.017398966287426,11.126527777777778,11.126527777777778,2.084606481481481,-3.60451388888889,0.485245073645189,102.13299999999994,92.05299999999998,102.06807956,42.0,0.0,0.304991218797406,-0.468995554451296,0.468995554451296,0.304991218797406,2.1428571428571432,3.0,3.571428571428571,0.0,-0.248338445216443,-7.899204719947474e-17,-2.49611432727405,-2.0181774188703398e-16,-2.44463458629027,-2.0469920389728184e-17,-1.096952250833936,1.974337808135147,5.215847381602677,298.7985681132777,14.284457050376172,13.316496580927726,3.3164965809277263,7.127827084841576,6.362372435695795,1.362372435695794,0.63951955118123,0.63951955118123,0.257259775590615,0.257259775590615,0.076546554461974,0.076546554461974,-0.53,1316.8833180261431,0.808906464082326,3.652815356489944,3.296334149112402,57.52379181664478,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.851892117295679,6.372924901329379,15.968234794520916,11.150228127393248,23.238985699574062,5.969305287951849,0.0,0.0,0.0,19.59774191995444,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,33.30532748165663,0.0,0.0,0.0,0.0,26.3,32.60499966678887,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,72.0052021919879,0.0,11.126527777777778,0.0,0.0,-2.084606481481481,0.0,-7.171643518518522,-3.4402168367346952,-3.2685964663643228,0.8,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.9595,26.923999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propanil,-3.0,-39.98612929618713,3.6646354654291473,-40.46172640054947,7.216508388487004,0.0,-10.611708045000649,-6.947067559051334,-8.779356836896685,7795.539207504468,217062.2147708856,137.546389108095,0.100409651293047,11.923315854119425,11.923315854119425,0.252692901234568,-3.414749267762661,0.809671654314799,218.08300000000008,209.011,217.006119268,70.0,0.0,0.223591002803951,-0.326051947145398,0.326051947145398,0.223591002803951,1.7692307692307692,2.538461538461538,3.230769230769231,11.252779691509565,-0.247481433765529,0.013135458539409,-2.408726846332159,0.13134795254016,-2.435158919659862,2.465025037735422,-1.046341971415391,2.403954691289941,3.487107300091156,601.4887754469859,17.61880215351701,15.111390831982275,7.623248724019184,9.74679368558886,7.476515809241075,3.785231159759571,1.893527234042678,2.649456180061133,1.031781301610614,1.6954600603341272,0.5444194691105151,0.775659418351554,-0.7300000000000001,27861.83487205041,3.444747669661939,4.490448266782616,2.901391200951248,99.54693733385056,5.309813353288376,0.0,1.4118420783282,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.05377189776071,18.127256122989884,18.91410395686404,14.157542295993313,17.172447711761784,34.7964457845001,0.0,0.0,0.0,13.22481701862506,5.309813353288376,28.17252275047253,0.0,0.0,5.309813353288376,5.687386274683562,0.0,23.20187978046503,5.9071797293515065,4.794537184071822,0.0,24.190885467986817,18.127256122989884,11.457108705810851,0.0,0.0,29.1,52.99190577313266,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,35.579790308155,66.00851429743709,11.282816226799358,11.923315854119425,-1.185786603993448,-0.8217361111111101,-1.8126952632905,-2.237396384479717,-3.414749267762661,-3.353393858829541,0.0,0.222222222222222,13.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,3.0,0.0,0.0,0.0,1.0,3.341900000000001,55.38270000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Triamterene,-2.404,-51.83532163702074,1.753311738567113,-52.6372750615917,3.092483482392532,0.0,-9.228348115404106,-7.475045463136625,-8.351720846972418,12832.876874904028,311353.26519703504,179.07230346016468,0.557428385355996,8.093803907365416,8.093803907365416,0.003581189566939,-0.6723674042874981,0.5851791059173751,253.2690000000001,242.181,253.107593352,94.0,0.0,0.22366790092636,-0.381809299028724,0.381809299028724,0.22366790092636,0.894736842105263,1.736842105263158,2.473684210526316,12.113037146372708,-0.141912785736575,0.529509813534871,-2.241271778904264,0.5846713297232381,-2.4134161685348112,2.880028156278211,-0.622414794092228,2.687124531820806,2.488972514696573,1124.5440191004668,22.48868116259058,20.130495168499703,9.130495168499706,13.950172618130123,10.14295634824952,4.959674775249769,3.415247584249853,3.415247584249853,2.219427190999916,2.219427190999916,1.449467844093694,1.449467844093694,-2.96,2921683.632203444,4.302360646282509,4.054792899408284,1.864065046718508,123.87144116739636,17.15915092717882,5.693927994848461,31.27065596402324,5.948339280986494,0.0,0.0,0.0,9.967957041894415,9.967957041894415,0.0,30.21209353831648,0.0,5.563451491696996,6.853792780851101,15.324845250820305,28.747942775040546,0.0,19.93591408378884,0.0,0.0,17.15915092717882,30.21209353831648,0.0,11.257379486545457,17.15915092717882,17.58406483665655,0.0,0.0,19.93591408378884,0.0,0.0,6.853792780851101,30.21209353831648,8.471052469969203,22.421257424929443,0.0,129.62,59.05353786151848,0.0,0.0,28.323028865562808,0.0,0.0,0.0,0.0,0.0,19.93591408378884,15.324845250820305,84.1635281155366,0.0,15.435750293944738,0.0,-1.626124756376378,-1.659582096995516,-3.313571556109433,0.0,0.0,0.0,0.0,19.0,6.0,7.0,0.0,0.0,0.0,1.0,2.0,3.0,7.0,3.0,7.0,4.0,0.0,0.0,0.0,3.0,0.8334,73.8012,0.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl hexanoate,-2.35,-33.45099334693873,4.899149201273938,-33.86089875014287,3.069254250886837,0.0,-11.37779736694985,-6.478629733214926,-8.928231616035925,4963.5439078180725,105587.51864845042,104.2380664305426,0.024356494865601,11.840090702947844,11.840090702947844,2.477924225245655,-4.194638133030993,0.436173810672136,144.21400000000014,128.08599999999998,144.115029752,60.0,0.0,0.305267424215928,-0.465969207883271,0.465969207883271,0.305267424215928,1.6,2.5,3.2,-3.3408432681791907e-16,-0.249183986318618,-1.162498065398948e-16,-2.62315025144685,-3.1056635813103977e-16,-2.523783992054946,-2.559447924540179e-16,-1.137637308560526,2.338928679417615,6.08026902338159,539.4334473863051,21.784457050376176,20.816496580927726,4.816496580927726,10.877827084841575,10.112372435695796,2.112372435695794,0.991581623797196,0.991581623797196,0.433290811898598,0.433290811898598,0.185395405949299,0.185395405949299,-0.53,57203.178712516616,1.134615888716557,6.588063754427392,5.603868808567606,85.04844116084139,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,19.59774191995444,13.22481701862506,25.56354468771245,9.300502355256729,31.463537036595383,5.969305287951849,0.0,0.0,0.0,39.19548383990888,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,61.12762073863245,0.0,0.0,0.0,0.0,26.3,51.72377437077701,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,21.93213689872352,119.1037921626984,0.0,11.840090702947844,0.0,0.0,-2.477924225245655,0.0,-16.450251440854128,-11.09904053287982,0.0,0.875,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,2.1298,40.775000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Amitraz,-5.47,-61.20172413,2.5820982,-62.24422135,2.36,0.0,-9.624,-7.0419,-8.3329,21996.723364,518547.804352,233.338687,0.297,8.272629729360881,8.272629729360881,0.32510936318972,-3.620755385487527,0.583439444706307,293.41399999999953,270.23,293.18919773600066,114.0,0.0,0.104360250185329,-0.326362048467549,0.326362048467549,0.104360250185329,0.9090909090909092,1.454545454545454,1.863636363636363,1.1225124356139232e-15,-0.245955376755343,-1.7571162154190652e-16,-2.39025600554734,1.7084596712348092e-17,-2.493284984566043,3.417911756134753e-16,-0.949470448111988,2.757037073078214,3.046998905094132,1441.653494452596,35.57446760021749,33.84164078649987,10.841640786499871,19.86183765501319,17.065247584249853,5.565247584249853,3.706230589874905,3.706230589874905,2.109016994374947,2.109016994374947,1.189369176962472,1.189369176962472,-2.419999999999999,475451671.85679066,3.559013660581281,7.030059523780376,4.285747096264298,164.90789227212045,4.899909730850478,2.74151711234044,0.0,0.0,0.0,0.0,0.0,9.984809465271338,0.0,0.0,35.29657781404717,50.61930886790329,27.53720524283554,32.22849788983558,31.52744679191505,24.003946552814263,0.0,4.899909730850478,9.984809465271338,27.40756846918272,6.975826900282246,58.50831821276775,0.0,0.0,0.0,11.374772549367124,0.0,0.0,24.504910634579865,0.0,27.40756846918272,53.78125275870309,46.23932171125111,0.0,0.0,0.0,27.96,116.89566013504697,0.0,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,9.984809465271338,31.52744679191505,180.4992627578061,0.0,6.565358391775237,0.0,-7.082693393014147,0.0,-7.32691364584097,-3.191752750482909,-16.879928026910065,0.0,0.263157894736842,22.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,3.0,7.0,0.0,0.0,0.0,2.0,4.871880000000004,95.89900000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Prometon,-2.478,-49.89391793495082,4.058200341748408,-50.533917567021966,3.989815636480313,0.0,-10.246045279609795,-6.187814118353595,-8.21694823384382,11033.92942854618,241373.2607712421,158.05878608846882,0.080493515402055,8.000118339002267,8.000118339002267,0.5885912698412691,-3.8106741307634193,0.79128428705194,225.29600000000016,206.144,225.158960228,90.0,0.0,0.322270413121647,-0.466618536936429,0.466618536936429,0.322270413121647,1.125,1.6875,2.125,3.158622112881728e-16,-0.249199582625233,-1.155141121658022e-16,-2.579360359909001,-1.0207520725257061e-16,-2.619245769153271,1.156675701526071e-16,-1.073749488172596,2.594442455536615,3.953415822440397,809.4859145168739,28.21517847069432,26.644316267963653,7.644316267963654,15.11000889807586,13.038743458963571,3.644316267963654,2.240866848325927,2.240866848325927,1.106180983585034,1.106180983585034,0.6811786427515191,0.6811786427515191,-1.589999999999999,4271157.970161175,2.32149945069471,5.481775809884642,3.8784398541318943,122.66876422750076,15.356489660376802,0.0,2.823684156656401,11.896678561972989,0.0,6.010464839586836,0.0,0.0,14.951935562841626,0.0,0.0,27.40756846918272,28.484887610741925,13.891745239733687,30.863442565350184,11.896678561972989,0.0,14.951935562841626,0.0,39.443353405882,17.65757916545934,0.0,0.0,6.010464839586836,15.356489660376802,11.896678561972989,6.010464839586836,0.0,34.025672958423506,0.0,0.0,50.7104639240765,0.0,2.823684156656401,0.0,0.0,71.96000000000001,75.00807597290117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.688798516641672,26.12657961155013,146.80904643801966,0.0,9.824747732426305,-1.177182539682539,0.0,-2.8755857898715043,-8.97193405139834,0.0,-15.019630102040813,-3.339461687452763,0.7000000000000001,16.0,2.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,6.0,10.0,0.0,0.0,0.0,1.0,1.5208,63.89640000000004,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Octene ,-4.44,-25.263268573117383,5.395786794154261,-25.67227702910209,0.514117417766316,0.0,-10.733406245947656,-5.337629125628677,-8.03553344858102,4128.695967530076,88397.52761132963,97.54471573973991,0.01098960960974,7.615509259259259,7.615509259259259,1.486974245716804,-4.080208333333335,0.378358622511659,112.21599999999992,96.08799999999998,112.125200512,48.0,0.0,0.056959607053497,-0.103082978936281,0.103082978936281,0.056959607053497,1.875,2.875,3.625,-0.080041048517129,-0.247678351417765,-0.6914969810029931,-2.665146631685259,-0.6361385228963751,-2.513568938828622,-0.243737953446196,-1.148522540913916,2.345521524061972,6.47095475123507,502.66067707067873,20.15470053837925,20.0,4.0,10.104059275497026,9.75,1.75,0.75,0.75,0.3125,0.3125,0.125,0.125,-0.26,28732.63866975917,0.679954469824075,6.74,5.740000000000001,75.08377079910656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,32.02273856731939,12.74584980265876,17.819861230212858,4.11227566851066,21.93213689872352,0.0,0.0,0.0,0.0,38.716516623942574,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.64865352266615,12.583110708037434,0.0,0.0,0.0,0.0,51.299627331980005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,117.3171565964349,0.0,0.0,0.0,0.0,0.0,-1.595722316704458,-19.708948648904013,-5.179152297493073,0.0,0.75,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,3.142800000000002,38.956,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Methylaniline ,-1.21,-22.49218385,3.77026376,-22.89322938,1.947,0.0,-9.4507,-5.6804,-7.5656,3084.814193,72758.724188,88.317422,0.0612,7.478449074074074,7.478449074074074,0.065432728647014,-2.770653817082388,0.500281999627885,107.15599999999996,98.084,107.073499288,42.0,0.0,0.15621574796112,-0.398728564584266,0.398728564584266,0.15621574796112,1.625,2.375,2.875,-3.3924083257158313e-16,-0.243505169025245,-1.7303354868460432e-16,-2.3127699123852,5.251026336776764e-18,-2.369793528566403,2.4960640090811145e-17,-0.945744549375603,2.122784755667628,3.711613057118644,420.6331956932144,13.54145188432738,12.947213595499958,3.9472135954999583,7.586110083065902,6.368033988749896,1.9736067977499792,1.223606797749979,1.223606797749979,0.611803398874989,0.611803398874989,0.305901699437494,0.305901699437494,-0.98,2886.987267707974,0.9912999200437652,1.8646221994975432,0.997109257083298,61.8970836968933,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.648288907023584,18.93672953262227,9.799661943194222,5.483034224680881,12.418994049847942,5.687386274683562,0.0,0.0,0.0,6.851892117295679,5.719716975726273,29.733126322350174,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,6.851892117295679,15.158761384888534,24.16967483065318,2.823684156656401,0.0,0.0,26.02,42.27240471432942,0.0,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,12.418994049847942,65.26076247165533,0.0,0.0,0.0,-1.3375623582766432,0.0,-2.9025462962962942,0.0,-2.770653817082388,0.0,0.142857142857142,8.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.5772199999999992,35.5914,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-aminothiazole,-0.36,-17.55112419,3.6114743,-17.77864293,2.678,0.0,-10.0078,-6.3964,-8.2021,1865.681943,55303.14731,69.40889,0.0748,7.008888888888888,7.008888888888888,0.014351851851851,-0.176388888888888,0.52152533306484,100.146,96.114,100.009519128,32.0,0.0,0.179423372687805,-0.375118653177809,0.375118653177809,0.179423372687805,2.333333333333333,3.333333333333333,3.666666666666666,11.429363565864008,-0.140228882844469,-2.185751579730624e-16,-2.055979804948244,0.113757718205632,-2.339201941973262,2.686460340695303,-0.619719797660446,2.132166089422902,2.980629406057659,214.90661746688272,7.723614639131598,6.802675481463779,3.619172062391504,4.6090609052806215,3.223495874713716,2.145565264641526,0.7103051288169661,1.483701790950939,0.339506921580533,0.806717365866609,0.161930639376291,0.435791918128874,-0.5700000000000001,187.6306158692154,1.198350596964404,1.260578862205495,0.489874373864732,45.36730033301562,5.719716975726273,0.0,7.9552426364957345,0.0,0.0,0.0,0.0,4.983978520947208,0.0,11.336785877934735,0.0,0.0,11.52900962048236,2.74151711234044,5.565201268996842,16.468344357774072,0.0,4.983978520947208,0.0,0.0,5.719716975726273,11.52900962048236,0.0,0.0,5.719716975726273,5.131558479839333,0.0,11.336785877934735,4.983978520947208,0.0,0.0,2.74151711234044,11.52900962048236,2.823684156656401,0.0,0.0,38.91,0.0,0.0,0.0,16.66056810032169,5.719716975726273,11.336785877934735,0.0,0.0,0.0,4.983978520947208,5.565201268996842,27.38097222222222,0.8414351851851841,3.458333333333333,0.036574074074074,0.292407407407407,0.0,0.0,-0.176388888888888,0.0,0.0,0.0,6.0,2.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,0.7253000000000001,26.5264,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-Metolcarb,-1.803,-32.80188535,4.55232938,-33.26297508,3.874,0.0,-10.8862,-6.3339,-8.6101,4617.949307,108819.782025,106.200903,0.0439,11.391286375661377,11.391286375661377,0.464558295540438,-3.092840017951625,0.6584875447006161,151.16500000000005,142.09299999999996,151.063328528,58.0,0.0,0.41183833396242,-0.410366119155506,0.41183833396242,0.410366119155506,1.727272727272727,2.454545454545454,3.090909090909091,11.095167029857024,-0.244004315519136,1.16367537926946e-16,-2.319474126824754,5.551115123125764e-17,-2.570835137940107,0.660960394926391,-0.945474600848816,2.364819769755128,3.207155197989938,526.854133465458,15.825908934703554,14.263710176427685,5.263710176427685,8.979956933183255,7.006799626695711,2.559586031195753,1.433897135891275,1.433897135891275,0.7577214512748891,0.7577214512748891,0.399694058970778,0.399694058970778,-1.509999999999999,13172.046117536069,2.000818851404337,3.607707076422454,2.292303972882069,77.68900799519749,10.046676307088426,5.749511833283905,1.4118420783282,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,18.127256122989884,12.08483741532659,11.088102568792904,6.853792780851101,21.909310665561826,6.093240070938415,0.0,5.309813353288376,0.0,0.0,6.975826900282246,30.21209353831648,0.0,5.749511833283905,10.046676307088426,4.794537184071822,5.749511833283905,0.0,13.06906697122066,0.0,0.0,10.96606844936176,30.21209353831648,1.4118420783282,0.0,0.0,38.33,54.34048569610941,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,12.37791052768996,68.85185933169564,0.0,11.391286375661377,-0.464558295540438,0.0,-0.831018518518517,-3.760775738536155,-1.677286470143613,-3.092840017951625,0.0,0.125,11.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,3.0,2.0,0.0,0.0,0.0,1.0,1.4048,41.525700000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Hexanol,-0.8,-24.05956326008584,12.133987311358323,-24.368427774565927,1.903383718646901,0.0,-10.921298733618194,1.212632207716201,-4.854328641862463,2902.982073038991,60089.18867016563,79.54549299324614,0.0,7.55625,7.55625,3.592083333333333,-3.981250000000001,0.5729664843005481,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210444696771752,-0.393142395582694,0.393142395582694,0.210444696771752,2.1428571428571432,3.1428571428571432,3.714285714285714,-0.059647093051306,-0.249249167318092,-0.5362738780493981,-2.6579265624451143,-0.5567011800565941,-2.614386507568366,-0.260612226309736,-1.15296224992597,2.233660633643792,6.300852637412902,377.9059210131091,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779823,8.362372435695795,1.4541241452319311,0.704124145231931,0.704124145231931,0.289562072615965,0.289562072615965,0.088015518153991,0.088015518153991,-0.04,7766.438023179465,0.6205555800980711,4.127785234899329,3.799034859521332,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,12.74584980265876,16.44910267404264,7.450776583120208,22.92866942132007,0.0,1.431199657232634,0.0,0.0,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,50.6424201687924,0.0,0.0,0.0,0.0,20.23,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.3529336734694,0.0,0.0,3.592083333333333,0.0,0.0,0.0,-15.639583333333338,-7.305433673469389,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.5574,31.205799999999986,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-9-anthrol,-4.73,-39.14297539024383,2.148820179336399,-39.84468164525772,1.8835049407526792,0.0,-9.578599341232977,-7.429798682465953,-8.504199011849465,8879.724008082747,224964.45971540496,152.18919429777105,0.348299670616488,8.300925925925926,8.300925925925926,0.258536470143612,-0.587605400184765,0.540858097607516,194.2330000000001,184.153,194.07316494,72.0,0.0,0.293160285631259,-0.50665490354785,0.50665490354785,0.293160285631259,0.866666666666666,1.4,1.933333333333333,11.240169050888207,-0.092702157239594,0.504780945246741,-2.247953536600924,0.573097986399659,-2.020241902629001,2.83935745444147,-0.746051471008473,2.593831016553924,2.840268689618444,994.7949006704854,18.79001054984132,17.408248290463863,7.408248290463863,11.64484082769038,9.112372435695796,4.204124145231932,2.954124145231931,2.954124145231931,2.079124145231931,2.079124145231931,1.403093108923948,1.403093108923948,-2.019999999999999,309340.287034221,2.985406406790765,2.989552070249983,1.166704792433983,101.72534119496872,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,48.33934966130636,16.814867136592888,10.772448428929591,12.33682700553198,17.44563519663919,21.544896857859182,1.431199657232634,0.0,0.0,0.0,0.0,54.38176836896965,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,0.0,12.33682700553198,54.38176836896965,0.0,21.544896857859182,0.0,20.23,60.13128020225356,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,78.72865667254555,0.0,0.0,3.489722222222224,0.0,-0.430555555555555,-4.954490005878893,0.0,0.0,0.0,0.0,15.0,1.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,3.0,3.698600000000001,63.11880000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylanthracene,-6.96,-38.23855892,2.26341318,-38.98388198,1.071,0.0,-9.7486,-7.4852,-8.6169,9698.815754,243871.236598,159.122971,0.3251,8.363425925925926,8.363425925925926,0.298672524565381,-2.891129364554464,0.46568308489933,192.26100000000008,180.165,192.093900384,72.0,0.0,0.063580493471789,-0.061629349784553,0.063580493471789,0.061629349784553,0.8,1.466666666666666,2.2,10.75637483768176,-0.243525620569317,1.404305199348764e-16,-2.30155506639874,0.052014934090794,-2.139489398701971,2.530526051401507,-0.9456346193102272,2.556693905103176,2.782133818026125,1142.652411419929,20.582903768654763,19.5,7.5,12.31816089063478,10.25,4.25,3.0,3.0,2.0,2.0,1.34375,1.34375,-1.819999999999999,537468.1927307898,2.646738788259774,3.094623447309129,1.385812177959413,106.01932029937768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.86038244534006,40.48162639048145,4.11227566851066,12.33682700553198,16.44910267404264,21.544896857859182,0.0,0.0,0.0,6.851892117295679,0.0,59.94521986066665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,22.01255416573964,54.38176836896965,0.0,21.544896857859182,0.0,0.0,66.79711197796232,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,95.16488154289492,0.0,0.0,-1.348849678760391,-0.728623918703283,0.0,-5.61294524754346,0.0,-2.891129364554464,0.0,0.066666666666666,15.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,4.301420000000002,66.19100000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,3-Trimethylbenzene ",-3.2,-25.39045682,4.62843046,-25.85074375,1.412,0.0,-10.3103,-5.6819,-7.9961,4230.858997,98796.291098,102.30665,0.0381,7.612615740740741,7.612615740740741,0.916435185185184,-3.132175925925925,0.493392712297448,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062560007753049,-0.061721297780239,0.062560007753049,0.061721297780239,1.222222222222222,1.888888888888888,2.333333333333333,-7.402350259851226e-32,-0.246088083465003,-2.182997005098493e-16,-2.3998383495059112,-5.023039613447202e-17,-2.267296758524067,-6.758088174854821e-33,-0.961744047485897,2.193904655519891,4.120201880222477,517.0468877858441,16.964101615137753,16.5,4.5,9.098076211353318,8.25,2.25,1.5,1.5,0.875,0.875,0.40625,0.40625,-0.78,11733.00209772038,1.048054604102645,2.218872016802184,1.125680889680285,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,37.24603082697802,12.33682700553198,4.11227566851066,16.44910267404264,0.0,0.0,0.0,0.0,20.55567635188704,0.0,34.81761059808087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,33.13945714913363,18.127256122989884,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,88.93263888888889,0.0,0.0,0.0,-3.057638888888888,0.0,-2.8347222222222213,0.0,-9.290277777777778,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.611860000000001,40.65300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Aminocarb,-2.36,-45.73698841147409,3.378509940930781,-46.36260708173553,2.7688955710352143,0.0,-9.40734108739776,-6.028813171045,-7.718055588202612,9524.93002213637,216594.20744658023,150.32845360253066,0.111849379088598,11.870417296548244,11.870417296548244,0.383984315948601,-3.530396274575794,0.805089577327717,208.2610000000001,192.13299999999995,208.121177752,82.0,0.0,0.411838514036822,-0.410352856237152,0.411838514036822,0.410352856237152,1.666666666666666,2.533333333333333,3.2,5.644346623788144e-16,-0.24663774421984,-7.346519760885255e-18,-2.5101334287625443,-7.526777135155298e-17,-2.5733888385051022,1.42544637904409e-16,-0.95125911167329,2.502634317567659,3.940670110165404,837.816901001312,24.90325920389318,23.210923771927643,7.210923771927643,13.524615131921774,11.427620019945648,3.48040642444569,2.242914130266223,2.242914130266223,1.274033347337353,1.274033347337353,0.7113163748747481,0.7113163748747481,-1.71,878945.1934043024,2.3398607012135733,4.682872740708367,2.870987552290154,112.37846150976536,14.946586037938904,5.749511833283905,1.4118420783282,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,0.0,30.54259973198256,43.06396964957297,4.11227566851066,31.504620558753366,11.780626345621975,0.0,5.309813353288376,0.0,6.851892117295679,25.82739043169721,23.69070761468688,0.0,5.749511833283905,14.946586037938904,10.481923458755384,5.749511833283905,0.0,27.02072077178516,0.0,6.851892117295679,26.12482983425029,18.127256122989884,1.4118420783282,0.0,0.0,41.57,74.31003196502354,4.794537184071822,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.736862953800049,21.9732204208815,123.88847277467,0.0,11.486432980599645,-0.64325916477702,-2.622857182224741,-1.261658635676492,-3.927617630385485,-1.949869693247669,-13.802976782291587,0.0,0.363636363636363,15.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,6.0,0.0,0.0,0.0,1.0,1.77922,60.58970000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Nonanol,-2.74,-33.55565171029767,12.220896208247783,-34.00469635428756,2.274130008247814,0.0,-10.979035250780573,1.241852694092347,-4.8685825975401205,5987.032282260321,124928.6101534178,114.38122808994756,0.0,7.789583333333333,7.789583333333333,3.560590868291761,-4.498333333333336,0.5682059195571061,144.25800000000012,124.09799999999996,144.15141526,62.0,0.0,0.210430639462288,-0.393419269033307,0.393419269033307,0.210430639462288,1.6,2.5,3.2,-0.059546701597809,-0.248566792766952,-0.5544881697393851,-2.709401695509351,-0.57631064083282,-2.614188432855604,-0.265665569718972,-1.165280592929075,2.499372462259621,6.923343601831837,625.1688494365862,25.207106781186543,24.908248290463863,4.908248290463863,12.56066017177982,12.112372435695796,2.204124145231931,1.0791241452319311,1.0791241452319311,0.426031036307982,0.426031036307982,0.181765518153991,0.181765518153991,-0.04,312281.5929245661,0.953406794664387,7.071607142857144,7.960000000000003,92.63910195668184,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,38.716516623942574,13.22481701862506,24.67365401106396,7.450776583120208,31.153220758341387,0.0,1.431199657232634,0.0,0.0,58.021351669517614,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,77.98574620980179,0.0,0.0,0.0,0.0,20.23,58.021351669517614,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,27.47561222446681,149.34700467687074,0.0,0.0,3.560590868291761,0.0,0.0,0.0,-30.3743897628496,-7.783205782312925,0.0,1.0,10.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,9.0,0.0,0.0,0.0,0.0,2.7277000000000022,45.05680000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyldymron,-3.35,-56.547513048504086,3.818993927068413,-57.46823923776083,5.390933576201053,0.0,-10.102610414692474,-6.283625300505911,-8.19311785759919,17532.255380628052,414326.2974982999,208.14448359340705,0.111491068511937,13.690135424540182,13.690135424540182,0.5538435374149661,-4.137515943877553,0.902641963996534,268.3599999999998,248.2,268.1575632600004,104.0,0.0,0.321788798435667,-0.32874931607399,0.32874931607399,0.321788798435667,1.15,1.75,2.3,2.3775505038378103e-15,-0.246459050341039,-1.3054223545335002e-16,-2.614567666220077,2.8287851231979687e-18,-2.72146867055502,3.18292880175283e-16,-1.044569369712438,2.805407227813296,3.16050888085303,1287.1952124677218,31.66025403784439,29.80267548146378,9.80267548146378,17.794228634059948,15.019371729481785,5.072158133981826,3.413804775709961,3.413804775709961,2.026849333188734,2.026849333188734,1.131117363334383,1.131117363334383,-2.289999999999999,81570020.55589941,3.300084940973896,5.780708152415934,3.177169920372475,147.94189248699377,5.309813353288376,0.0,1.4118420783282,0.0,0.0,6.031114512338072,4.899909730850478,4.794537184071822,0.0,0.0,48.33934966130636,31.352073141614945,25.000040180497784,19.246510814085543,32.2507918296342,11.718500787021634,0.0,5.309813353288376,0.0,19.242709486974704,11.875736631132725,65.98763856832994,0.0,0.0,10.209723084138854,10.481923458755384,0.0,0.0,13.006941412620318,5.538925252383345,0.0,45.31164829352256,60.42418707663295,1.4118420783282,0.0,0.0,32.34,114.1343988267474,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.45625464556237,159.1588716074428,0.0,13.136291887125216,-0.9226114890400612,-7.060943969408753,0.0,-14.568747271442994,0.0,-12.07619409800958,0.0,0.235294117647058,20.0,1.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,3.0,6.0,0.0,0.0,0.0,2.0,3.767700000000003,82.84470000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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-p-Nitrophenol,-0.74,-30.43346095,2.44572761,-30.78269116,9.457,0.0,-11.259,-8.8133,-10.0362,3090.395678,74146.081838,86.213983,0.2625,10.457863756613756,10.457863756613756,0.629074074074073,-1.005483749055177,0.470728211583425,139.11000000000004,134.07,139.02694302,52.0,0.0,0.293092165586618,-0.507958164790961,0.507958164790961,0.293092165586618,1.6,2.2,2.6,12.902843947451306,-0.089325335476098,0.6718529973148161,-2.145877685721945,0.7226441475677701,-2.012337891274364,3.199829421491945,-0.751003013700112,2.155278611894285,3.662801825703774,406.2609223639587,11.748558665513928,9.671958466891546,4.671958466891547,6.9127900201215,4.701127605115884,2.292879314652021,1.434840728066959,1.434840728066959,0.77143965732601,0.77143965732601,0.385719828663005,0.385719828663005,-1.58,1638.0117450396567,2.574037504358776,2.344994095834573,1.22261694166336,63.99013535315909,5.108808191107212,5.749511833283905,0.0,0.0,7.118585931916196,0.0,10.114318268765572,0.0,0.0,0.0,0.0,12.08483741532659,12.08483741532659,10.406345273498552,15.515153464605762,5.687386274683562,1.431199657232634,0.0,0.0,0.0,0.0,34.28399309941875,0.0,5.749511833283905,0.0,5.687386274683562,5.749511833283905,0.0,11.463318897157516,0.0,10.114318268765572,5.483034224680881,24.16967483065318,0.0,0.0,0.0,63.37,40.52988398743832,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,6.914233881913516,35.39659486016629,0.0,9.452380007558578,14.34241402116402,-0.9251851851851852,-0.629074074074073,-3.137129629629628,0.0,0.0,0.0,0.0,10.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.300399999999999,34.76120000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Aldrin,-6.307,-57.07611711,3.40442601,-57.51605948,3.894,0.0,-10.9089,-7.5045,-9.2067,16754.559991,547532.272124,197.016005,0.106,9.030802469135804,9.030802469135804,0.5309130133534881,-3.068549382716049,0.311830458119656,364.9139999999999,356.85,361.8757163360002,98.0,0.0,0.166379471065959,-0.109329915855496,0.166379471065959,0.109329915855496,1.055555555555555,1.444444444444444,1.833333333333333,13.383342439771337,-0.167314267923006,0.5413949471775621,-2.619531017628527,1.036368381720249,-2.625225044646165,4.141687261077292,-0.9079930162535612,2.819883314826791,2.311896192911516,743.781730030983,20.309401076758505,16.267786838055365,12.80336051416609,11.380768281804423,8.88389341902768,7.151680257083046,4.394304226960867,7.611484109454031,3.664402300775375,7.743206902326122,2.850420064270762,5.5512601928122844,1.22,313528.72635901684,6.986524857859044,3.339877471519769,0.9734449954580692,146.4104449703393,0.0,9.748344582882218,4.33335411348544,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,58.5079030530012,29.94875564278169,8.224551337021321,12.806089816567631,10.96606844936176,69.60563934139509,0.0,0.0,23.575830741452314,20.45462359769704,0.0,22.168716196298327,0.0,0.0,0.0,0.0,0.0,69.60563934139509,14.081698696367658,0.0,23.575830741452314,17.338993350691137,22.168716196298327,0.0,0.0,0.0,0.0,66.19917053544768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,80.57170779075682,65.98064058956916,38.265896951373136,-5.118749999999998,-1.061826026706977,0.0,-11.734336419753085,-1.929742378432853,-3.068549382716049,0.0,0.0,0.6666666666666661,18.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.0,0.0,2.0,4.0,5.270200000000002,78.05400000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tetrahydrofurane ,0.49,-16.70931841,10.96307902,-16.89563176,2.36,0.0,-10.6633,0.2998,-5.1818,1220.013243,25757.617369,51.258029,0.0,7.098958333333334,7.098958333333334,2.958333333333334,-3.010416666666666,0.410937601049349,72.10699999999997,64.043,72.057514876,30.0,0.0,0.056655979416191,-0.381449381962718,0.381449381962718,0.056655979416191,1.4,2.0,2.2,-7.135613599900537e-16,-0.188618762674571,-0.187572933613178,-2.44215724331618,-0.03425084445686,-2.409381890938715,-2.1762044834376046e-16,-1.015728556983707,1.882701643589233,3.243659159054924,208.2985258245704,10.707106781186548,10.408248290463863,2.408248290463863,5.457106781186548,5.158248290463863,1.1582482904638631,0.556186217847897,0.556186217847897,0.266624145231931,0.266624145231931,0.127577590769957,0.127577590769957,-0.04,333.2381909152943,0.463086419753086,1.4103121748178982,0.618363683662851,43.18155544833955,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,18.601004710513457,5.483034224680881,15.702931403161807,0.0,0.0,0.0,0.0,12.74584980265876,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.117970485832576,4.736862953800049,0.0,23.71191825202052,0.0,0.0,0.0,0.0,9.23,25.863820288491336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,60.437500000000014,0.0,0.0,0.0,0.0,0.0,0.0,-6.020833333333332,-5.916666666666668,0.0,1.0,5.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,0.7968000000000001,20.053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Nitroaniline,-1.96,-29.80253305,1.92648074,-30.18098617,8.734,0.0,-10.4912,-8.5647,-9.5279,3365.343746,80025.189693,90.515149,0.3767,10.627112622826909,10.627112622826909,0.198425925925926,-1.038425925925926,0.359543609007091,138.12600000000003,132.07799999999995,138.042927432,52.0,0.0,0.291600984016906,-0.39316768751514,0.39316768751514,0.291600984016906,1.7000000000000002,2.4,3.0,12.455933147339852,-0.140259525832777,0.365908256947864,-2.210756419528184,0.473726898661529,-2.365380123629931,2.981095417955941,-0.621989782974483,2.183713819573284,3.759453089093533,463.0673618550158,12.618802153517006,10.710923771927645,4.710923771927642,7.285468820183674,5.206789158169984,2.312361967170068,1.454323380585006,1.454323380585006,0.8311809835850341,0.8311809835850341,0.431415320838903,0.431415320838903,-1.58,2349.676069860854,2.229407107173155,2.344994095834573,1.047197434262983,65.97020580449303,5.719716975726273,5.687386274683562,2.823684156656401,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,12.08483741532659,6.042418707663295,6.042418707663295,10.406345273498552,13.230029430154952,11.374772549367124,0.0,0.0,0.0,0.0,5.719716975726273,34.28399309941875,0.0,0.0,5.719716975726273,11.374772549367124,0.0,0.0,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,2.823684156656401,0.0,0.0,69.16,40.467758428837975,10.114318268765572,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,8.306718381337282,42.86447845804989,0.0,9.58868669690098,10.627112622826909,-1.955833333333333,0.0,-3.124444444444443,0.0,0.0,0.0,0.0,10.0,2.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.177,37.50880000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,3'-PCB",-7.28,-46.97635012,3.92111695,-47.53741273,5.741,0.0,-11.009,-7.0879,-9.0485,12599.594665,400086.540178,179.005068,0.1245,7.955365331317713,7.955365331317713,0.154567901234567,-0.488453955656336,0.607288405418812,291.99199999999985,285.944,289.92236091200016,82.0,0.0,0.067067867368926,-0.082689250559543,0.082689250559543,0.067067867368926,0.6875,1.0625,1.4375,13.169789494776802,-0.091402693234258,0.645424478598648,-2.218576815290464,1.097938525351132,-1.997653221743148,4.656405470773152,-0.401165918200303,2.499719362818697,3.026914071477952,679.6693198807527,16.92820323027551,13.511857892036907,10.535573676110728,10.106836025229592,7.005928946018454,5.517786838055364,2.755928946018454,4.267786838055364,1.7938841626901052,3.310223916641745,1.080718913883073,1.7421567416492212,-0.4,54493.88210944759,6.510486334090374,4.8484918126975,2.162249639480852,122.13138523409452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.57343439158325,12.08483741532659,11.126902983393991,28.315084591986626,8.224551337021321,46.40375956093006,0.0,0.0,0.0,0.0,0.0,56.34504550094507,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,8.224551337021321,36.25451224597977,20.090533254965305,11.126902983393991,0.0,0.0,36.25451224597977,0.0,0.0,31.21743623835929,0.0,0.0,0.0,0.0,0.0,0.0,54.6283108979514,46.58477205285406,23.86354406371602,0.0,-0.968517888636934,-0.309135802469135,0.0,-2.726217981019566,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,5.967200000000002,71.91800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-phenylbutazone,-3.81,-64.89615034012647,3.48680133366702,-65.89549702578782,5.122745486843549,0.0,-10.489411310303394,-7.002585570883954,-8.74603753992477,21293.481997941264,507542.4095284318,228.03335726318832,0.152773073528049,13.980156683043582,13.980156683043582,0.247765495086923,-4.4585967025699205,0.788551576319901,308.38099999999963,288.221,308.15247788000056,118.0,0.0,0.258374976590482,-0.271678799496738,0.271678799496738,0.258374976590482,1.0,1.478260869565217,1.9130434782608687,10.414707235387931,-0.247680506103752,1.873006522606776e-16,-2.613082535752575,2.3692487575658853e-16,-2.551454616465135,1.171443438912718,-1.130234556101093,3.096861872669053,2.5597887127951573,1421.145497043648,33.73760430703402,31.210923771927643,11.210923771927645,19.172220166131805,16.00267548146378,6.002675481463779,3.9311255220669032,3.9311255220669032,2.659684688367159,2.659684688367159,1.787309962047832,1.787309962047832,-2.619999999999998,490735855.12544537,4.261768159315447,6.648733236085876,2.842656173489,163.94951853689346,0.0,5.893957685363079,0.0,0.0,11.814359458703011,0.0,9.589074368143644,10.017825047909064,0.0,0.0,55.852254165934205,30.54259973198256,12.33682700553198,26.45311666723954,37.00424549154805,23.189132008070136,0.0,0.0,5.893957685363079,25.970666821283817,10.017825047909064,60.42418707663295,0.0,0.0,10.017825047909064,11.374772549367124,0.0,0.0,11.814359458703011,9.589074368143644,5.893957685363079,53.38583794468826,60.42418707663295,0.0,0.0,0.0,40.620000000000005,115.47794359135,9.589074368143644,0.0,10.017825047909064,0.0,0.0,0.0,0.0,0.0,0.0,27.415171123404395,159.98876349234976,0.0,27.960313366087163,-0.495530990173847,-2.554668446082136,-8.780485874905521,-11.556100241532691,-13.038552742301396,-3.940405230108063,0.0,0.263157894736842,23.0,0.0,4.0,0.0,1.0,1.0,2.0,0.0,2.0,2.0,0.0,4.0,6.0,0.0,1.0,1.0,3.0,3.787800000000002,90.87100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-Dinitrotoluene",-3.0,-39.97222638,2.78611466,-40.38695399,4.174,0.0,-11.9871,-9.201,-10.5941,4934.365439,116517.402532,107.175512,0.35,10.796001511715795,10.796001511715795,1.063518518518518,-3.245925925925926,0.515043417362699,182.13500000000005,176.087,182.032756672,68.0,0.0,0.278684380944421,-0.258297263491532,0.278684380944421,0.258297263491532,1.307692307692307,1.7692307692307692,2.076923076923077,13.311763000820337,-0.243470887492194,0.5121404788625741,-2.216921661428126,0.557692596595461,-2.1627384183882,3.366111471950146,-0.944763389909554,2.222018314630886,4.034102107518916,542.9260102344766,15.118802153517006,12.02742035285537,6.027420352855368,8.49679368558886,5.927510338840181,2.92751033884018,1.961433165670055,1.961433165670055,1.200558568295079,1.200558568295079,0.6606646776275721,0.6606646776275721,-1.979999999999999,7186.007229516287,3.819424469173613,3.176550566473556,1.608008395201202,81.53211967990003,0.0,5.563451491696996,0.0,0.0,11.374772549367124,0.0,20.228636537531145,0.0,0.0,0.0,0.0,12.894310824958977,16.197113083837248,13.958897766146,18.07117343465666,11.374772549367124,0.0,0.0,0.0,6.851892117295679,0.0,43.91934415221802,0.0,0.0,0.0,11.374772549367124,0.0,0.0,9.846622097635342,0.0,27.080528654826825,13.788002828718314,18.127256122989884,0.0,0.0,0.0,86.28,51.76399437898503,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,43.15729024943311,0.0,19.053345616024185,21.592003023431594,-3.977870370370369,0.0,-3.328842592592591,0.0,-3.245925925925926,0.0,0.142857142857142,13.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,6.0,3.0,0.0,0.0,0.0,1.0,1.81142,44.487800000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Progesterone,-4.42,-68.46853833,2.91420712,-69.41141573,8.024,0.0,-10.4761,-7.5619,-9.019,23850.476845,540623.424187,230.261641,0.2502,13.866029248412453,13.866029248412453,2.287935121611393,-5.600526738473172,0.701319428177076,314.4689999999994,284.229,314.22458020000084,126.0,0.0,0.155197290437173,-0.299693705566085,0.299693705566085,0.155197290437173,1.2608695652173911,2.17391304347826,2.956521739130434,-3.0812953180251384e-33,-0.245991373676352,-1.279660714475893e-16,-2.947964768918514,-1.584096358329165e-16,-2.872125286768333,-1.0939381401651241e-16,-1.143813789856369,3.008421443107615,2.686193823136046,1727.051146497781,42.809401076758505,41.316496580927726,11.316496580927726,22.59209314720961,21.408248290463863,6.408248290463863,5.158248290463863,5.158248290463863,3.829124145231931,3.829124145231931,2.678608627077939,2.678608627077939,-0.92,11375217712.583988,3.234092363968906,5.036596433775879,2.056976312427387,181.7973248745824,0.0,5.783244946364939,5.783244946364939,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,86.0262921675197,52.01888071562888,1.37075855617022,50.71183105325028,11.566489892729878,0.0,0.0,34.40581168024588,71.53907556252206,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,9.589074368143644,34.40581168024588,112.66183224762854,11.625176276104837,0.0,0.0,0.0,34.14,129.13655341160268,16.442867148994743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2689639042555,262.83208690669494,0.0,27.109093096629792,0.0,-13.108071525678175,-27.4573031526788,-2.287935121611393,-40.643388618890086,-14.527814917799589,0.0,0.8095238095238091,23.0,0.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,3.0,0.0,3.0,4.0,4.723500000000005,90.88100000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorazine,-4.411,-53.034041387630886,3.5929389696228,-53.70147418941528,7.97713843446879,0.0,-10.41966146118083,-6.826701866312208,-8.623173168110517,13798.37036226453,323822.55258882727,177.44131832690132,0.125301691237729,7.955355017006802,7.955355017006802,0.5922023809523801,-3.940702160493831,0.7819990320338951,257.7690000000001,237.609,257.14072332,96.0,0.0,0.230944788450767,-0.341200193286282,0.341200193286282,0.230944788450767,0.9411764705882352,1.352941176470588,1.7058823529411762,7.402525642420994e-16,-0.249163963801338,-1.191706847589631e-16,-2.6037672929599003,-1.689293728513504e-16,-2.669857056249338,1.178228569614316e-16,-1.056669553438279,2.558086678080174,4.225487725686831,850.6091715771813,30.008071689507773,28.11403245050902,8.869961396527472,15.848207217018722,13.872263809504362,4.25022828251359,2.322475036320567,2.660536738211974,1.43172902097281,1.600759871918513,0.7853800322393231,0.936565821443014,-1.1,8226985.822773307,2.7389289344434022,6.590574849476891,3.426581998590401,135.93222754815395,9.799819461700956,0.0,0.0,17.180264882017248,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,39.00850835941523,53.40260986066823,0.0,27.415171123404395,23.497618452205504,0.0,14.951935562841626,0.0,27.40756846918272,35.787258198964736,5.283586320044258,0.0,0.0,9.799819461700956,11.896678561972989,0.0,11.600939890232516,40.9393743001054,0.0,0.0,54.82273959258717,0.0,5.283586320044258,0.0,0.0,45.150000000000006,80.3750915501647,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.951935562841626,39.01611101363693,152.87410430839003,5.727694633408918,8.756119299571681,-1.180215419501133,0.0,-3.101974678760393,0.0,0.0,-30.964617031998,0.0,0.7272727272727271,17.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,0.0,6.0,10.0,0.0,0.0,0.0,1.0,2.217399999999999,71.95900000000005,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-captafol,-5.4,-58.52351719413125,2.984674172686876,-58.985820388629534,5.260228365548887,0.0,-10.801527471025937,-7.81681814709396,-9.309194590852847,15908.693625075455,498146.030249771,192.94332390592788,0.204893768637617,12.775688460569413,12.775688460569413,0.059930555555555,-3.483742756361803,0.338692748313536,349.066,339.99400000000014,346.91081024800025,100.0,0.0,0.243209457141574,-0.273108352640995,0.273108352640995,0.243209457141574,1.444444444444444,1.888888888888888,2.277777777777777,13.3151383857003,-0.169042470344892,0.34340550572671,-2.603778441344928,0.6885,-2.591637630921054,3.749763058035475,-0.928557090854802,2.657955254080316,2.743086421750367,724.2608519532217,21.59385812713468,17.183816358928453,12.02402872393,11.725903296194891,8.748089163049261,6.533343717220145,3.023156844888967,6.908216436198394,1.910090140090664,4.827719793357679,1.160681721462837,2.428444363593764,0.389999999999999,246785.8294308492,6.900016165170849,5.408269402311096,2.634025463292957,141.52162953347792,0.0,0.0,4.81232132945174,15.479745556009233,0.0,0.0,9.589074368143644,4.305215991296234,0.0,23.20187978046503,35.306023272536166,12.74584980265876,20.17247430340252,15.900191039236816,21.92590137367562,70.16604198601428,0.0,4.305215991296234,11.787915370726155,21.22355722941672,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,58.35168252731125,24.597282876757205,9.589074368143644,11.787915370726155,25.082676808190737,12.104143492071133,0.0,0.0,0.0,37.38,56.92997555091702,9.589074368143644,0.0,16.25313895767743,0.0,0.0,0.0,0.0,0.0,0.0,58.74058656646207,68.30015539703535,22.22806470633521,22.84000165343916,0.0,0.0,-10.46399785840262,-2.711277233630076,-6.748502220332578,0.0,0.0,0.6000000000000001,18.0,0.0,3.0,1.0,1.0,2.0,0.0,0.0,0.0,3.0,0.0,8.0,3.0,0.0,1.0,1.0,2.0,3.520900000000001,74.72900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-chlordimeform,-2.86,-38.45464595,3.27994042,-39.01220861,8.77,0.0,-9.5703,-6.2904,-7.9303,8230.007375,207436.008178,141.751412,0.1321,7.804357520786093,7.804357520786093,0.314898431594859,-3.311325052140198,0.524797177098151,196.6810000000001,183.577,196.076726096,70.0,0.0,0.103944423909218,-0.368720178475428,0.368720178475428,0.103944423909218,1.692307692307692,2.538461538461538,3.230769230769231,2.7892380415150337e-15,-0.2463767072368,-6.98833357717117e-17,-2.476049676989548,-6.359102578196345e-17,-2.5707765216127,9.263989468165645e-16,-0.997474453298186,2.370965351679648,3.838829542180558,716.6463482357269,20.82590893470356,19.27239166400914,7.028320610027597,11.402606663993629,9.557016225254507,3.434980698263735,1.95980262975455,2.337767102763778,1.02399961543978,1.212981851944394,0.560622587282966,0.7023592646614271,-1.02,112118.2095502272,2.314603631664339,4.28262327283322,3.070998763875189,102.11421046221008,4.899909730850478,1.37075855617022,0.0,0.0,0.0,0.0,0.0,4.992404732635669,0.0,0.0,11.600939890232516,30.54259973198256,31.3111141198378,16.11424894491779,17.819861230212858,23.602913166639645,0.0,4.899909730850478,4.992404732635669,6.851892117295679,13.951653800564491,28.71334092842821,0.0,0.0,0.0,5.687386274683562,0.0,11.600939890232516,25.16615053313854,0.0,6.851892117295679,23.383312721909853,23.11966085562556,5.022633313741326,0.0,0.0,15.6,61.5188601226955,0.0,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.992404732635669,29.42080112044537,96.69649266187956,5.67962856233028,3.049214222726128,-0.6295328640715541,-1.766496598639454,0.0,-2.475021573444191,-1.370256991685562,-9.656249641317434,0.0,0.3,13.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,3.0,4.0,0.0,0.0,0.0,1.0,2.86982,58.028000000000034,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Equilenin,-5.24,-55.90997731,2.99096531,-56.76382677,4.587,0.0,-9.9362,-6.9452,-8.4407,16000.863946,386110.727043,195.982465,0.2126,13.53829836275904,13.53829836275904,0.796709656084656,-4.112487599206353,0.7837272541594561,266.3399999999998,248.196,266.1306798160003,102.0,0.0,0.293092615856381,-0.507943521936569,0.507943521936569,0.293092615856381,1.5,2.45,3.3,10.148656962814233,-0.243676785432213,8.248314309749945e-17,-2.710780486303404,2.5629160073516265e-17,-2.6482790684926583,1.035901149530926,-1.037356509969234,2.858004242477655,2.503748240862664,1442.0473492668193,29.55795974227244,27.816496580927726,9.816496580927726,16.900823891834087,14.566496580927726,5.658248290463863,4.408248290463863,4.408248290463863,3.243686217847897,3.243686217847897,2.241108627077939,2.241108627077939,-1.8299999999999992,56178566.16856749,3.491309695977075,3.845035708201748,1.421184124589931,143.35283737273417,5.108808191107212,11.532756779648844,0.0,0.0,1.431199657232634,0.0,4.794537184071822,0.0,0.0,0.0,24.979148240285564,58.996921217001386,28.2370180447688,6.853792780851101,33.20624083007277,16.55569337529453,1.431199657232634,0.0,5.41499046939678,38.23754940797628,0.0,41.33899652171046,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,12.323252794704786,11.1674620854012,5.41499046939678,66.29442294493467,30.21209353831648,0.0,10.772448428929591,0.0,37.3,107.29674160766196,6.165295740242042,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,23.36333655595616,150.55120838606203,0.0,13.53829836275904,2.477199138493781,-6.670385841836733,-7.045838513914136,-5.468069098009574,-15.724712629759082,-4.074366470462028,0.0,0.388888888888888,20.0,1.0,2.0,2.0,0.0,2.0,2.0,0.0,2.0,2.0,1.0,2.0,2.0,1.0,0.0,1.0,4.0,3.944400000000002,79.02280000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Octanol,-2.39,-30.38704655872836,12.03594972311763,-30.78772962448406,2.259321663375922,0.0,-11.069676098132163,0.966266260679533,-5.051735174860106,4846.818265649541,100813.73607342878,102.90440777012488,0.0,7.685416666666667,7.685416666666667,3.425174201625094,-4.335833333333335,0.547048369923897,130.23099999999994,112.08699999999996,130.135765196,56.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,1.333333333333333,2.111111111111111,2.8888888888888893,-0.060678282519103,-0.247695860064069,-0.7404458294827171,-2.697144192951249,-0.716295372737884,-2.576803033751644,-0.400577872959041,-1.164026806581099,2.440609247155451,6.6522781623348255,542.0551022514156,22.707106781186543,22.408248290463863,4.408248290463863,11.31066017177982,10.862372435695796,1.9541241452319311,0.8520620726159651,0.8520620726159651,0.363531036307982,0.363531036307982,0.150515518153991,0.150515518153991,-0.04,94964.1058068186,0.842412434918245,7.960000000000003,7.960000000000003,83.46421884194966,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,38.716516623942574,6.372924901329379,27.120363585469583,2.74151711234044,28.411703646000948,0.0,1.431199657232634,0.0,0.0,45.08944152527195,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,68.39233698016572,0.0,0.0,0.0,0.0,20.23,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,132.96819704270598,0.0,0.0,3.425174201625094,0.0,0.0,0.0,-25.268614536092223,-7.624756708238853,0.0,1.0,9.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,8.0,0.0,0.0,0.0,0.0,2.339200000000001,40.4618,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diethyl sulfide,-1.34,-16.90182112967368,4.365854303340394,-17.115317533671067,2.73858340721735,0.0,-9.674122601471636,-5.308226767860388,-7.491206891516249,2122.6587013013304,57065.93643042031,71.10405226554246,0.025410714699409,7.090393518518518,7.090393518518518,0.340277777777777,-3.073148148148148,0.497584694563539,90.19099999999996,80.11099999999999,90.05032132,32.0,0.0,0.037735291332913,-0.162583923673151,0.162583923673151,0.037735291332913,1.8,2.4,2.8,-1.386791432138169e-15,-0.249006329413909,-0.081126550840335,-2.48674648312767,-1.4365691471190232e-16,-2.425300270669752,-3.837200689323457e-16,-1.028092656862778,1.772997242153064,4.893994098598839,198.5573374653365,12.707106781186548,12.408248290463863,3.224744871391589,6.207106781186548,5.908248290463863,1.724744871391589,0.306186217847897,0.918558653543691,0.102062072615965,0.306186217847897,0.025515518153991,0.076546554461974,0.35,484.0282471077866,0.491618812902912,4.349999999999999,4.349999999999998,52.00689239806277,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,13.70378423459136,11.409913770300316,13.7075855617022,0.0,13.7075855617022,11.761884949391115,0.0,0.0,0.0,13.70378423459136,11.409913770300316,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,11.409913770300316,0.0,0.0,27.41136979629356,0.0,0.0,0.0,0.0,0.0,25.11369800489168,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.19907407407408,-0.340277777777777,0.0,0.0,-5.879166666666667,0.0,0.0,0.0,-6.146296296296296,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.759399999999999,28.672999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dichloroethane",-1.06,-15.42051593,6.66198639,-15.51030856,3.259,0.0,-11.3676,-4.7056,-8.0366,1213.832127,39969.557519,52.584064,0.0038,6.508487654320987,6.508487654320987,2.491512345679012,-2.491512345679012,0.436304236525715,98.95999999999998,94.928,97.969005488,26.0,0.0,0.044767113650358,-0.125423430748816,0.125423430748816,0.044767113650358,1.5,1.75,1.75,3.614793542337714e-16,-0.178824148227666,-0.082936901869958,-2.294395865479945,0.0,-2.371367505078472,-1.8035948743197583e-32,-0.822695010030367,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,5.755928946018456,3.267786838055363,3.25,2.627964473009227,1.383893419027681,0.188982236504613,0.5669467095138401,0.035714285714285,0.321428571428571,0.0,0.0,0.58,21.30605883387173,1.021628782868401,3.579999999999999,2.58,41.33060759666076,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,17.147247671428296,0.0,5.483034224680881,23.20187978046503,0.0,0.0,0.0,0.0,11.664213446747418,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,11.664213446747418,0.0,0.0,5.483034224680881,0.0,0.0,0.0,0.0,0.0,11.664213446747418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,26.03395061728395,9.671296296296294,0.0,0.0,0.0,-4.983024691358024,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.464,21.44,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Chloro-2-methylbutane,-2.51,-20.88445687,6.76640683,-21.13208572,2.93,0.0,-11.1309,-4.3645,-7.7477,2521.042865,62456.953362,75.008667,0.0026,7.295138888888889,7.295138888888889,3.474652777777779,-3.599151234567901,0.450638842277377,106.59599999999996,95.508,106.054928032,38.0,0.0,0.038762819167091,-0.119922425495305,0.119922425495305,0.038762819167091,2.0,2.666666666666666,2.833333333333333,-5.423764051914159e-16,-0.249219182694507,-4.549660008346837e-16,-2.62808342849114,-2.0096692494663861e-16,-2.5711136278176223,-1.266530073687413e-16,-1.103866945950734,1.952430373167401,6.035600642390744,265.707590745339,14.5,13.877964473009229,3.633893419027681,7.0,6.688982236504613,1.56694670951384,0.78347335475692,1.350420064270761,0.172245559126153,0.26673667737846,0.0,0.0,0.29,1140.2193379297626,0.6633150038004381,1.831956680045386,4.29,59.95696121414363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,6.851892117295679,20.076709135920737,19.952516409313528,0.0,15.07834411787242,11.600939890232516,0.0,0.0,0.0,31.802773544657526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,4.874172291441109,0.0,0.0,42.00694537108886,0.0,0.0,0.0,0.0,0.0,31.802773544657526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.679284008104933,77.53340277777777,5.407800925925925,-3.50173611111111,0.0,0.0,0.0,0.0,-3.599151234567901,-10.47920524691358,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,2.4138,30.222999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloro-2-bromoethane,-1.32,-14.953273567218035,4.98923193334354,-15.043678982523884,2.504697852383185,0.0,-11.435654973482382,-6.44640856554104,-8.941031769511712,1479.080461870211,59172.945219582194,59.2777358998628,0.020111029361737,6.659722222222222,6.659722222222222,2.151234567901234,-2.340277777777777,0.489475371334457,143.41100000000003,139.379,141.918489908,26.0,0.0,0.044393837460066,-0.125810327166127,0.125810327166127,0.044393837460066,2.25,2.5,2.5,0.0,-0.178702067387321,-0.061592204530089,-2.299447691454049,0.0,-2.365957971920695,-1.375422129083588e-32,-0.816850894420857,1.2532975784630431,4.020391543176799,69.01955000865388,7.0,5.755928946018456,4.097854431151613,3.25,2.627964473009227,1.798927215575806,0.188982236504613,0.774463607787903,0.035714285714285,0.556730616718567,0.0,0.0,0.77,21.30605883387173,1.122946437888522,3.769999999999998,2.769999999999998,44.89488897542046,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,15.929943897949348,0.0,16.597333873519386,0.0,5.483034224680881,27.530883788181864,0.0,0.0,0.0,0.0,11.114299648838506,0.0,0.0,0.0,0.0,0.0,0.0,27.530883788181864,11.114299648838506,0.0,0.0,5.483034224680881,0.0,0.0,0.0,0.0,0.0,11.114299648838506,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,17.083974114913396,26.506558641975307,7.346064814814814,0.0,-2.151234567901234,0.0,-2.340277777777777,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.620099999999999,24.514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Nitroaniline,-2.37,-29.8050122,2.01730825,-30.18699322,14.182,0.0,-10.4979,-8.4806,-9.4893,3362.745851,79987.136399,90.474457,0.3497,10.519726001511716,10.519726001511716,0.106674225245654,-1.025041572184429,0.359543609007091,138.12600000000003,132.07799999999995,138.042927432,52.0,0.0,0.269074800430289,-0.398722082900581,0.398722082900581,0.269074800430289,1.6,2.2,2.6,12.436966019588905,-0.140248351691819,0.033444323370448,-2.226037447686202,0.171290520391295,-2.365730316239851,2.880028156278207,-0.622397381119779,2.140020892483553,3.697873570975797,433.8173618550157,12.618802153517006,10.710923771927645,4.710923771927642,7.285468820183674,5.206789158169984,2.312361967170068,1.454323380585006,1.454323380585006,0.7811809835850341,0.7811809835850341,0.390590491792517,0.390590491792517,-1.58,2268.422146032566,2.229407107173155,2.344994095834573,1.22261694166336,65.97020580449305,5.719716975726273,0.0,2.823684156656401,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,0.0,12.08483741532659,17.77222369001015,10.406345273498552,13.230029430154952,11.374772549367124,0.0,0.0,0.0,0.0,5.719716975726273,34.28399309941875,0.0,0.0,5.719716975726273,11.374772549367124,0.0,0.0,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,2.823684156656401,0.0,0.0,69.16,40.467758428837975,10.114318268765572,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,8.306718381337282,42.9741156462585,0.0,9.494684429327286,10.519726001511716,-1.688896447467875,0.0,-3.299629629629629,0.0,0.0,0.0,0.0,10.0,2.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.177,37.508800000000015,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Lactose,-0.244,-81.69947367547249,9.468551597849604,-82.27144644090689,3.220460930298765,0.0,-10.902151300694458,-1.433591281281943,-6.167821290988201,17056.942909032146,366406.0183777915,186.8113612067007,0.0001,8.83034013605442,8.83034013605442,3.65008481342491,-4.951396683673472,0.243258467607765,342.2969999999996,320.12100000000004,342.11621152400056,136.0,0.0,0.213463409821554,-0.393566515090804,0.393566515090804,0.213463409821554,0.826086956521739,1.565217391304348,2.217391304347826,10.06964850187986,-0.167545246249144,-0.08284575933309,-2.75902710874579,-0.016839781749898,-2.950137493257209,0.407021947470629,-1.101376309919153,2.996659892331244,3.222262831615161,1106.20914151474,35.77817459305203,32.4907311951025,10.490731195102494,20.10660171779821,15.623724356957949,5.357738033247042,3.718218482065811,3.718218482065811,2.377837980315537,2.377837980315537,1.355585656824435,1.355585656824435,-0.439999999999999,844165795.1978906,5.052067884509693,7.630403592249655,3.646722910673321,162.03917075393227,55.081054390257854,48.640144215599896,12.532156737073796,11.449597257861074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.30859027221565,74.27167417664093,0.0,11.449597257861074,0.0,0.0,61.17230095267369,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,126.6103342252251,14.210588861400147,0.0,19.19061978638308,0.0,0.0,0.0,0.0,189.53,74.29027143850627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.344191436457805,35.37707999804421,187.7625221125526,0.0,0.0,30.580341867578067,0.0,0.0,0.0,-46.15574578011877,-8.687118200011874,0.0,1.0,23.0,8.0,11.0,0.0,2.0,2.0,0.0,0.0,0.0,11.0,8.0,11.0,12.0,0.0,2.0,2.0,2.0,-5.397199999999993,68.61940000000004,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 2,-2.86,-56.09374496834137,2.54521724200441,-56.92793509660193,4.137024224188336,0.0,-10.02168413440658,-7.476447421114642,-8.749095009337092,15469.224223174828,367211.6848950203,193.8738482006375,0.338228259303005,13.67021967120181,13.67021967120181,0.044845049130763,-3.721686035525321,0.8397415702559801,268.31999999999977,252.19199999999995,268.1324111320004,102.0,0.0,0.261640643760179,-0.308896725570449,0.308896725570449,0.261640643760179,1.15,1.85,2.65,10.906990477030565,-0.249084380746523,1.7899269225007652e-17,-2.5024511919044112,6.234799358355732e-17,-2.560186085517661,1.659675424341258,-1.033586512222819,2.8093709129955373,2.695952059626716,1270.154620976493,27.91976706183824,25.697102672463693,9.697102672463696,16.085128648705794,13.190192122731723,5.190192122731722,3.517613744158295,3.517613744158295,2.526998449220841,2.526998449220841,1.709014804232055,1.709014804232055,-2.429999999999999,20590640.76086171,3.8128440983101113,4.921293343456113,1.74113560344066,139.90739014904327,9.799819461700956,5.817862777835028,5.817862777835028,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,37.87345906524454,39.04709535196363,19.47538910340188,26.726674082795338,23.23029155970512,0.0,9.967957041894415,0.0,13.70378423459136,22.79353883033284,42.07891674397969,0.0,0.0,9.799819461700956,17.323111830353618,0.0,0.0,28.86885613987781,0.0,0.0,45.993909809083725,36.5154652522827,0.0,0.0,0.0,49.330000000000005,92.00671190690808,4.794537184071822,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,9.967957041894415,21.93213689872352,126.90872389928192,0.0,20.69795587679516,0.0,-2.320905139833711,-3.970115268329554,-4.341217613588645,-2.050259025678173,-14.590849395313686,0.0,0.266666666666666,20.0,0.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,2.614700000000001,78.50450000000004,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorobenzene,-2.38,-19.93536121,4.52594924,-20.24061678,2.51,0.0,-10.8927,-6.3667,-8.6297,2462.66755,69722.64225,79.708603,0.0403,7.17962962962963,7.17962962962963,0.235185185185184,-0.421851851851851,0.483383326368199,112.55899999999995,107.51899999999998,112.00797784,36.0,0.0,0.063840153548803,-0.084344476524901,0.084344476524901,0.063840153548803,1.2857142857142851,1.8571428571428568,2.428571428571428,11.239676878373556,-0.093496082468183,0.455704781636127,-2.140599533793688,0.5581578953274391,-1.952674224273244,2.740899908561332,-0.433823458904518,2.081571823985754,3.603567451474547,230.2032247724076,9.464101615137752,8.377964473009227,4.133893419027681,5.464101615137755,4.188982236504613,2.06694670951384,0.9389822365046132,1.31694670951384,0.469491118252306,0.65847335475692,0.234745559126153,0.32923667737846,-0.49,416.3143647971509,1.49187878783304,1.987123267511936,1.203610472321857,54.75952184721771,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.7281960132224,12.08483741532659,5.022633313741326,6.853792780851101,6.853792780851101,11.600939890232516,0.0,0.0,0.0,0.0,0.0,35.234726852057804,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,6.853792780851101,30.21209353831648,5.022633313741326,0.0,0.0,0.0,18.127256122989884,0.0,0.0,17.107470729067916,0.0,0.0,0.0,0.0,0.0,0.0,18.45473267108361,35.82728395061728,5.461851851851851,0.0,-0.235185185185184,0.0,0.0,-1.942839506172838,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,2.34,31.452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Nonene ,-5.05,-28.427992421622825,5.373820401700378,-28.883501776222207,0.490612828742387,0.0,-10.769803817241254,-5.395942893367051,-8.082906609455998,5199.721870926334,111197.74511256564,109.19557479373282,0.011975504146071,7.719675925925926,7.719675925925926,1.540677949420508,-4.2646352985638725,0.377019648623549,126.2429999999999,108.09899999999998,126.140850576,54.0,0.0,0.056959607053506,-0.103082978936271,0.103082978936271,0.056959607053506,1.666666666666666,2.555555555555555,3.333333333333333,-0.07998366052143,-0.247700874401953,-0.691183301579639,-2.686220938232683,-0.635980764897148,-2.533989929645747,-0.243724873219292,-1.154997537241939,2.4320909809298,6.697002258467666,586.4437806988434,22.65470053837925,22.5,4.5,11.354059275497026,11.0,2.0,0.875,0.875,0.375,0.375,0.15625,0.15625,-0.26,98399.96899743871,0.790271406914763,7.739999999999999,7.740000000000001,84.25865391383874,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,38.39566346864876,12.74584980265876,20.561378342553297,4.11227566851066,24.67365401106396,0.0,0.0,0.0,0.0,45.08944152527195,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.76309553633594,12.583110708037434,0.0,0.0,0.0,0.0,57.67255223330938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,133.66359861845973,0.0,0.0,0.0,0.0,0.0,-1.660585356827915,-24.60288584183674,-5.316794086461746,0.0,0.777777777777777,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,3.532900000000002,43.57300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Bromoiodobenzene,-4.56,-22.77192799,3.82717327,-23.06834832,0.033,0.0,-11.1412,-7.314,-9.2276,4996.265905,237232.318186,116.875398,0.0934,7.394074074074075,7.394074074074075,0.003217592592592,-0.027407407407407,0.641842914845785,282.90599999999995,278.874,281.8541102280001,42.0,0.0,0.063496886253454,-0.050838414053735,0.063496886253454,0.050838414053735,1.375,1.875,2.375,12.844256068600938,-0.08931618539678,0.6474621967548541,-2.130714595356688,0.766202366649611,-1.955263252935701,4.042596968378725,-0.392861113132802,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,7.499423776309481,5.464101615137755,3.877964473009227,3.74971188815474,1.127964473009227,2.99971188815474,0.5639822365046131,1.49985594407737,0.281991118252306,0.7499279720386851,0.429999999999999,416.3143647971509,3.012055326400651,2.82385337487096,1.742777784416771,76.18067084685319,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,46.76054545772124,8.04290178689781,5.483034224680881,5.483034224680881,38.52081452501741,0.0,0.0,0.0,0.0,0.0,32.21257661755099,0.0,0.0,0.0,0.0,0.0,38.52081452501741,0.0,0.0,3.570182271065396,5.483034224680881,28.64239434648559,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.64239434648559,3.570182271065396,0.0,0.0,22.590870627068057,0.0,15.929943897949348,5.483034224680881,30.12083148148148,4.797548148148148,0.0,0.0,0.0,0.0,-0.048379629629628,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.053700000000001,46.85900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-3-pentanol,-0.36,-24.062481644432985,11.88364624869975,-24.37290726556002,2.025541310541518,0.0,-10.83906299317608,1.044551359255182,-4.897216114917425,2889.6240313296994,59959.35720558951,79.33560617889809,0.0,7.483333333333333,7.483333333333333,3.702499999999999,-4.052083333333333,0.560609797591572,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210839996498856,-0.390205385258663,0.390205385258663,0.210839996498856,1.8571428571428568,2.571428571428571,2.857142857142857,-1.5743106237363853e-15,-0.24900632941391,-3.196027717337266e-16,-2.6898061643208013,-0.059381518688173,-2.6630292757913203,-6.764610878930236e-16,-1.152596448129971,2.111580736703735,6.739907747578425,344.3961460087821,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779823,8.362372435695795,1.4541241452319311,0.9311862178478972,0.9311862178478972,0.352062072615965,0.352062072615965,0.03125,0.03125,-0.04,6752.835195978544,0.6205555800980711,2.314107219514658,2.631140939597315,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,19.59774191995444,17.819861230212858,5.601050810983688,22.92866942132007,0.0,1.431199657232634,0.0,0.0,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,51.1213873847587,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.694375,0.0,0.0,3.702499999999999,-4.052083333333333,0.0,0.0,-7.962500000000002,-11.38229166666667,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.5574,31.205799999999986,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pentylbenzene,-4.64,-31.709573238168115,4.68957909610167,-32.26147609384663,0.6288285767110671,0.0,-10.60781646268326,-5.9182486429960885,-8.263052110518684,6548.8906959967135,149652.90050187797,125.90905898827762,0.037888062066971,7.98900462962963,7.98900462962963,0.8833862827538421,-3.974556523998489,0.573822281241807,148.24900000000014,132.12099999999998,148.125200512,60.0,0.0,0.062560339440529,-0.065382195447884,0.065382195447884,0.062560339440529,1.363636363636363,2.181818181818181,2.909090909090909,-4.719271956987791e-15,-0.247655049051719,-0.016380167267053,-2.6357907642131773,-3.091133054128336e-16,-2.510446335436786,-3.785729640786758e-16,-1.138513841987019,2.48812778653654,3.8367226777846097,712.7090247895062,21.96410161513776,21.5,5.5,11.675426480542944,10.75,2.75,1.5,1.5,0.8125,0.8125,0.4375,0.4375,-0.78,176433.14134330605,1.263709828413105,4.9486739683719865,3.218569595602712,91.73564169416495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.80983545827091,18.309301294355755,15.07834411787242,6.853792780851101,21.93213689872352,0.0,0.0,0.0,0.0,32.3435917226132,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,53.46625521170438,30.21209353831648,0.0,0.0,0.0,0.0,68.11913675262667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,121.74926310416144,0.0,0.0,0.0,-1.232669595616023,0.0,-5.151557185374147,-15.448093820861684,-3.666942502309567,0.0,0.454545454545454,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,3.419300000000002,49.67100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-allantoin,-1.6,-35.61044926170655,3.837368080512827,-35.97272897168159,5.974249770902544,0.0,-11.154598342836064,-7.317193188066295,-9.23592104928175,3503.572485216197,78523.5005407564,88.34647401565525,0.068150567661142,11.32996598639456,11.32996598639456,0.354115646258503,-3.114814814814814,0.325138148592812,158.11700000000005,152.069,158.043990052,60.0,0.0,0.323067791074506,-0.351606855013866,0.351606855013866,0.323067791074506,2.0,2.727272727272727,3.181818181818181,14.168668165081243,-0.140254886209554,0.324528533361789,-2.391567087541837,0.482233949181236,-2.783080964969036,1.9357716760197952,-0.7304170347915441,2.435801408875783,3.144919090637147,391.4568058986119,13.54145188432738,11.01359925339142,5.013599253391421,7.651494223968113,5.163687997445438,2.427620019945647,1.5293179304535411,1.5293179304535411,0.791566377065067,0.791566377065067,0.463701369078983,0.463701369078983,-1.7899999999999991,3972.7920978764014,2.6834129809232232,2.445727412708356,1.5679716338961032,70.02239592765686,16.339343682303024,0.0,13.201037642977216,0.0,5.9071797293515065,12.062229024676144,10.104350537360196,9.589074368143644,0.0,0.0,0.0,0.0,0.0,1.37075855617022,22.813580500026685,17.96940875402765,0.0,15.929440059865126,5.719716975726273,6.141827251336212,0.0,0.0,0.0,0.0,21.6491570355914,9.589074368143644,0.0,0.0,24.11123600536386,4.794537184071822,0.0,1.37075855617022,0.0,7.059210391641003,0.0,0.0,113.32,35.14076633437851,14.383611552215466,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,8.429968947811224,41.63091317082389,0.0,33.42092498110355,-1.223652683295541,-0.5957421579743001,-1.6224999999999992,-3.24512849584278,-3.114814814814814,0.0,0.0,0.25,11.0,5.0,7.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,4.0,7.0,1.0,0.0,1.0,1.0,1.0,-2.1798,33.18149999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
-Glafenine,-4.571,-76.06548882992399,2.286154686140151,-77.06046349926547,8.778673694648983,0.0,-10.093852436464974,-7.807693989410213,-8.950759991601455,25399.065462880742,641312.7574848814,249.14071891945773,0.453109234230448,13.325528186506718,13.325528186506718,0.013542729591836,-4.027181886700964,0.575646202626094,372.80799999999977,355.6720000000001,372.0876847040005,134.0,0.0,0.339845245932609,-0.459189522020517,0.459189522020517,0.339845245932609,1.423076923076923,2.307692307692307,3.153846153846153,11.665195391958664,-0.167145522997125,0.5085139214182011,-2.515183347747709,0.486398928208599,-2.681015149875567,2.569580512126147,-1.065072006243862,2.9446886510131423,2.405175581874074,1658.6102159336926,33.14338170096983,29.405384825864594,13.161313771883052,19.627821835820026,14.867740330091872,6.981994626673416,4.367980668024615,4.745945141033841,2.76556829915358,2.954550535658194,1.726462500434998,1.86321133142373,-2.669999999999999,718886260.2681742,6.492256173008485,8.139226965133803,4.10715423689577,178.68213719160707,20.26429268930285,12.639003269866276,1.4118420783282,2.862399314465268,0.0,5.969305287951849,4.983978520947208,4.794537184071822,0.0,0.0,23.685777305559107,36.25451224597977,22.269139013704446,42.51714351329621,40.35147838479759,39.84794265963255,2.862399314465268,4.983978520947208,0.0,6.080018026949988,18.427783839120952,65.09832967755943,0.0,0.0,5.309813353288376,11.374772549367124,0.0,11.600939890232516,43.23128801836131,4.736862953800049,0.0,29.548608462151893,54.51224487212112,6.434475392069527,10.902924932081056,0.0,91.68,112.54332095974203,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,19.938457856961683,35.06580106940907,139.32102999105132,5.919756898667131,17.031457297912922,6.215601913734197,-3.922539342885183,-2.07759505962879,-7.828804856960473,-4.83326330766958,-7.797865756443763,0.0,0.157894736842105,26.0,3.0,6.0,0.0,0.0,0.0,2.0,1.0,3.0,6.0,3.0,7.0,8.0,0.0,0.0,0.0,3.0,3.141800000000001,99.85280000000002,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-DDD,-7.2,-53.29167494001479,4.1274570257578524,-53.947903953879646,0.7534573801751671,0.0,-10.78265247938437,-6.655239423554511,-8.718895951469438,16337.527110181847,496794.00099388754,202.2333123441744,0.099650621029786,8.794151549508692,8.794151549508692,0.5449197950785241,-2.967438271604938,0.615021467131303,320.0459999999998,309.966,317.95366104000027,94.0,0.0,0.118223130584516,-0.104336402345448,0.118223130584516,0.104336402345448,0.777777777777777,1.111111111111111,1.388888888888888,12.508829964603468,-0.091008302744038,0.524317587512903,-2.448440592002264,0.7226441475677701,-2.374679760426652,3.512324878695056,-0.570376049327583,2.603900192118786,3.17496641071238,858.0433465276692,21.92820323027552,18.511857892036907,11.535573676110726,12.600852961085884,9.505928946018454,6.017786838055363,3.013375280942412,4.718697271398666,1.877964473009227,2.633893419027682,1.15847335475692,1.7254200642707611,-0.4,585617.153207515,5.929209252286176,6.164208984375,3.330091331517386,140.48115146355897,0.0,4.81232132945174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,47.37155461111821,35.29657781404717,17.30998286901595,12.33682700553198,13.7075855617022,46.40375956093006,0.0,0.0,0.0,10.706279014814818,0.0,69.511519272183,0.0,0.0,0.0,0.0,0.0,46.40375956093006,4.81232132945174,0.0,0.0,30.728446230459262,48.33934966130636,10.045266627482652,0.0,0.0,0.0,80.21779828699783,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.11134512263229,80.68585110999132,23.30083242350437,-2.954743008314437,-1.08983959015705,-1.648106575963717,-2.967438271604938,-6.382111643011111,0.0,0.0,0.0,0.142857142857142,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,5.929000000000003,80.24100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-testosterone acetate,-5.184,-72.55213936154368,2.912181579881908,-73.50013844545894,5.250165233980571,0.0,-10.467219907887229,-7.555054147432919,-9.0111577869637,24968.50016005899,564680.362089809,234.96439200578263,0.21424466766022,13.254151769504436,13.254151769504436,2.288835624961391,-5.589248275699173,0.6671621224563941,330.46799999999945,300.228,330.2194948200008,132.0,0.0,0.302419824180459,-0.4619724392567,0.4619724392567,0.302419824180459,1.291666666666666,2.208333333333333,3.0,2.6212825953819706e-17,-0.245989858293428,-7.467908158709833e-17,-2.945064496404591,-9.88915093004016e-17,-2.875166627012588,-8.581577612622322e-18,-1.143774980328357,3.008674176096035,2.631904726999449,1748.3088695770523,43.51650785794505,41.72474487139159,11.72474487139159,23.06521969367193,21.566496580927726,6.566496580927726,5.172767841645093,5.172767841645093,3.750945993438512,3.750945993438512,2.623368402668554,2.623368402668554,-1.12,17665482408.820286,3.507824528376328,5.438698204448237,2.226455231290179,186.9108701040892,4.736862953800049,6.080018026949988,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,19.276888764660622,73.75940958082724,57.02104706078805,2.74151711234044,55.44869400705034,11.75255023431679,0.0,0.0,28.511853994882795,77.61909358947206,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,17.832568261266776,14.325937321943693,28.511853994882795,112.66183224762854,11.625176276104837,0.0,0.0,0.0,43.370000000000005,129.5086740947765,16.442867148994743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,34.2689639042555,266.5325825972743,0.0,26.15162871440697,0.0,-13.069379833755512,-21.926994915263684,-2.288835624961391,-45.78665244845646,-14.195681822577608,0.0,0.8095238095238091,24.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,3.0,4.0,3.0,0.0,3.0,4.0,4.450000000000004,92.26400000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloronapthalene,-3.93,-29.53022578,3.11968074,-30.02528671,2.607,0.0,-10.3855,-7.2658,-8.8256,5498.058892,151945.758303,119.690014,0.1392,7.727222222222222,7.727222222222222,0.075308641975308,-0.477595112118921,0.5564479696593141,162.61900000000003,155.56299999999996,162.023627904,54.0,0.0,0.063863289325596,-0.083664218626978,0.083664218626978,0.063863289325596,1.0,1.727272727272727,2.636363636363636,11.254324197759608,-0.092704512506175,0.52231561341823,-2.206021125352299,0.605953829129086,-1.994736416687425,3.081704144690434,-0.418816182921809,2.350090679770045,3.216124644944151,567.2012473731268,13.773502691896258,12.377964473009229,6.133893419027681,8.285468820183675,6.438982236504613,3.31694670951384,1.938982236504613,2.31694670951384,1.26673667737846,1.55021003213538,0.781991118252306,0.97097335475692,-1.01,8859.84186273307,2.494724229166905,2.554171088486388,1.099229702394969,80.25112737928849,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.855452136212286,11.428642922128091,10.408857528206122,9.59530989319154,9.59530989319154,22.373388319162107,0.0,0.0,0.0,0.0,0.0,47.31956426738439,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,9.59530989319154,42.29693095364306,5.022633313741326,10.772448428929591,0.0,0.0,42.29693095364306,0.0,0.0,15.795081742670916,0.0,0.0,0.0,0.0,0.0,0.0,21.19624978342405,53.33636054421769,5.866118669690096,0.0,-0.4179012345679,0.0,0.0,-3.006800201562104,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,3.493200000000001,48.95800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 19,-4.749,-52.36711229247389,2.613079825510562,-53.2105323716775,6.159693182325055,0.0,-9.61439794294482,-7.001342850038359,-8.30782039649159,14720.913273888553,354886.7015995177,191.47192866422543,0.233993878565948,13.540295256991682,13.540295256991682,0.045648148148148,-3.654782690854122,0.775908706147976,252.3170000000001,236.189,252.126263132,96.0,0.0,0.259691317265522,-0.339416945172292,0.339416945172292,0.259691317265522,1.105263157894737,1.789473684210526,2.526315789473684,10.83843523486699,-0.248255221145353,-5.494218150359228e-17,-2.513942479622283,6.45853607805322e-17,-2.515160853422553,1.6150463472869911,-1.033198256157085,2.843115074138958,2.784815900133719,1264.6558104474448,27.16025403784439,25.30267548146378,9.30267548146378,15.690169358562926,13.045764931731808,5.045764931731806,3.5085967497833472,3.5085967497833472,2.515891651470863,2.515891651470863,1.688226945871033,1.688226945871033,-2.289999999999999,14419440.937085928,3.423100048382113,4.427193242742896,1.697347304092643,135.10315207275366,9.799819461700956,0.0,0.0,0.0,5.9071797293515065,0.0,4.794537184071822,0.0,0.0,0.0,24.16967483065318,31.02156694794886,24.438755033959943,33.59167876510944,26.726674082795338,22.969338553402192,0.0,0.0,0.0,6.851892117295679,23.272506046299146,53.90280115300335,0.0,0.0,9.799819461700956,17.062158824050687,0.0,0.0,19.37986631394969,0.0,0.0,39.14201769178803,48.33934966130636,0.0,0.0,0.0,23.55,97.19671840829942,4.794537184071822,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,128.3392544957798,0.0,13.47002692743764,0.0,-4.401820672713529,-1.664701436130008,-8.5533983686067,0.0,-10.772694279100534,0.0,0.1875,19.0,0.0,3.0,0.0,1.0,1.0,2.0,0.0,2.0,2.0,0.0,3.0,3.0,0.0,0.0,0.0,3.0,3.434600000000002,78.29750000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Hexanol,-0.89,-24.06206240226776,11.942285486298152,-24.37107994225536,2.320311449576895,0.0,-10.996038872736309,0.946240958077766,-5.024908086461489,2895.9726860542546,60026.125022583066,79.43311162645023,0.0,7.483333333333333,7.483333333333333,3.5500382653061218,-3.98125,0.5729664843005481,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210430639455281,-0.39341927049315,0.39341927049315,0.210430639455281,2.285714285714285,3.285714285714285,3.857142857142857,-0.059666124835818,-0.248586185733406,-0.554595165204753,-2.657532858920691,-0.5765945877980371,-2.597570575786831,-0.265734271924184,-1.154587852114944,2.233070873888098,6.240669748828155,377.9059210131091,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.704124145231931,0.704124145231931,0.238531036307982,0.238531036307982,0.088015518153991,0.088015518153991,-0.04,7744.289790643926,0.6205555800980711,4.127785234899329,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,19.59774191995444,13.22481701862506,16.44910267404264,7.450776583120208,22.92866942132007,0.0,1.431199657232634,0.0,0.0,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,50.6424201687924,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.37359268707482,0.0,0.0,3.5500382653061218,0.0,0.0,0.0,-15.616041666666671,-7.307589285714288,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.5574,31.205799999999986,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propylcyclopentane,-4.74,-25.31012394482526,12.648156373663658,-25.685301699006548,0.080125252500475,0.0,-11.217371120374038,1.430826417912919,-4.893277593187007,3943.1104242742736,83597.64609090083,93.11803277710298,0.0,8.040625,8.040625,3.732716836734695,-4.115625000000001,0.5148636044218411,112.21599999999992,96.08799999999998,112.125200512,48.0,0.0,0.030267832460574,-0.065372251733736,0.065372251733736,0.030267832460574,1.875,2.625,3.25,-0.078672875927099,-0.247641073707094,-0.5713744335491351,-2.674634430961223,-0.552290466585394,-2.552631457898112,-0.282247090464204,-1.132737822322183,2.381068340144218,3.910769432819394,496.6857250822119,20.0,20.0,4.0,10.0,10.0,2.0,1.125,1.125,0.625,0.625,0.34375,0.34375,0.0,32656.352285077952,0.680555555555555,3.111111111111111,1.5,74.76754267776158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.08944152527195,5.893957685363079,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,5.893957685363079,45.08944152527195,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,67.0215784239955,0.0,0.0,0.0,0.0,0.0,50.98339921063503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,121.109056122449,0.0,0.0,0.0,0.0,-4.04375,0.0,-23.3279336734694,-3.737372448979594,0.0,1.0,8.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,1.0,2.976700000000002,36.86599999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Etomidate,-4.735,-52.15769620384465,3.288813573439013,-52.91217403152203,2.157418067561403,0.0,-10.748594055583602,-7.459720004911391,-9.104192111561137,12894.62203326823,303170.35347290174,176.4731418147062,0.147803901228638,12.683533688166625,12.683533688166625,0.075222033257747,-3.678532927059715,0.776550261358108,244.2940000000001,228.166,244.121177752,94.0,0.0,0.3561219402575,-0.461273598119236,0.461273598119236,0.3561219402575,1.666666666666666,2.5,3.222222222222222,10.500863887105073,-0.248387275755872,-3.1385240097469235e-17,-2.479183132662436,8.753186196262254e-17,-2.434970280333115,0.67640295663278,-1.053242184992029,2.963934729228611,2.976263172538,1121.2838994512083,26.765066523458984,24.710923771927643,8.710923771927643,15.10778401802483,12.48040642444569,4.48040642444569,2.847812213672102,2.847812213672102,1.832898298066063,1.832898298066063,1.101576129153211,1.101576129153211,-2.099999999999999,6859908.373410452,3.261203240916104,5.489653133998208,2.422575172023753,128.70658311833577,9.303962601591405,7.064686551018681,0.0,0.0,0.0,5.969305287951849,0.0,9.77851570501903,0.0,0.0,30.21209353831648,19.267235726288355,8.224551337021321,37.38997164157891,31.463537036595383,5.969305287951849,0.0,9.551078168738565,0.0,19.721676702941004,6.558985242916289,53.94573994964292,0.0,0.0,0.0,0.0,0.0,0.0,22.0793686996067,4.736862953800049,0.0,57.705730272281855,42.68836046309746,0.0,0.0,0.0,44.12,86.19570718345207,4.794537184071822,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,9.720841474747257,21.93213689872352,127.9063366258528,0.0,15.943838078441251,0.0,-2.547830727198286,-1.9811418703283792,-8.849023185650394,-2.463967834047199,-10.841544420403103,0.0,0.285714285714285,18.0,0.0,4.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,0.0,4.0,6.0,0.0,0.0,0.0,2.0,2.669100000000001,68.43850000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,4-Dichlorophenol",-1.25,-28.06454613,3.92562176,-28.36296784,5.41,0.0,-10.6262,-6.7006,-8.6634,3762.338894,114871.523792,96.750395,0.0628,7.308935185185184,7.308935185185184,0.169012345679012,-0.407962962962962,0.622739722153386,163.003,158.97099999999998,161.963920108,48.0,0.0,0.293093402014497,-0.5079095447599911,0.5079095447599911,0.293093402014497,1.444444444444444,2.222222222222222,2.8888888888888893,12.874505094361124,-0.088902369982944,0.6581852793554971,-2.147278742915355,0.931557669479216,-1.9259513223029048,4.147702024288165,-0.750734949749132,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,8.164177236482317,5.676035128519226,6.00210641759854,3.990336908705022,2.838017564259613,1.332088618241158,2.088017564259613,0.701758594834865,1.365437353558378,0.352310073305551,0.579868147300687,-0.4,701.8677369106731,3.128848576467624,2.4602853745541022,1.501234567901234,68.5387215842548,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,23.20187978046503,18.127256122989884,0.0,14.157542295993313,9.221083859617874,23.20187978046503,1.431199657232634,0.0,0.0,0.0,0.0,28.17252275047253,0.0,5.749511833283905,0.0,0.0,5.749511833283905,23.20187978046503,6.540007848339846,0.0,0.0,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,20.23,6.042418707663295,0.0,0.0,27.879615876093148,0.0,0.0,0.0,0.0,0.0,5.108808191107212,28.74535510620833,28.42631960191484,11.093649533887628,0.0,3.659305555555556,0.0,-0.361666666666666,-1.095385802469134,0.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,2.699,38.12680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cypermethrin,-8.017,-80.98120036705784,3.391915105911242,-82.12251177517906,4.555483692810917,0.0,-10.518358201238732,-7.126443750023856,-8.822354166158908,31712.41824298489,831045.281503554,277.1392138415536,0.178158543587248,13.63358118395702,13.63358118395702,0.8512207559299351,-3.943496529975799,0.528046798102562,416.3039999999999,397.1520000000002,415.0741988280005,144.0,0.0,0.311285242247083,-0.457370815414609,0.457370815414609,0.311285242247083,1.357142857142857,2.071428571428571,2.714285714285714,11.282955509410447,-0.244322203247326,0.055617581670109,-2.470497043524318,0.418724025046836,-2.409517676620938,2.528768898430061,-1.04614819658453,3.463125823652308,2.320372094238232,1739.8798979729345,36.78157438140404,32.42788741291,14.93974530494691,21.0938706703476,16.622191996918865,7.8781209429373185,4.9761682663011655,5.925561310738964,3.167730648050941,3.356712884555555,1.943362320359584,2.132344556864198,-2.479999999999999,3321889024.661263,7.089933955310227,8.261449020580429,4.493889413988657,200.5246484812916,9.473725907600098,22.05971315351801,0.0,6.080018026949988,0.0,5.969305287951849,4.794537184071822,0.0,5.261891554738487,0.0,67.11775755337285,41.5306947314486,16.529519941058755,20.972301803235496,40.31267565890612,29.17118506841688,5.261891554738487,0.0,17.202905840122938,19.783802261541343,0.0,70.48875978086014,0.0,17.568244979360085,4.736862953800049,0.0,11.49902366656781,23.20187978046503,5.969305287951849,9.53140013787187,28.534018707653697,51.39166632047257,64.92530828916315,0.0,0.0,0.0,59.32000000000001,124.94379683704412,10.056428738810308,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,58.72001825529937,162.56573370452122,11.118633833013591,13.63358118395702,9.952721967536633,-5.198569651678603,-12.07165138066638,-10.123465388829011,-3.767768985680691,-7.886993059951598,0.0,0.272727272727272,28.0,0.0,4.0,1.0,0.0,1.0,2.0,0.0,2.0,4.0,0.0,6.0,8.0,1.0,0.0,1.0,3.0,6.177980000000004,107.954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzoxazole,-1.16,-24.5307239,3.97344049,-24.90576699,1.96,0.0,-11.0757,-7.1023,-9.089,2843.864179,70585.532023,84.864885,0.0712,7.442407407407408,7.442407407407408,0.000925925925926,-0.410185185185185,0.5283477685064291,119.12299999999996,114.08299999999998,119.03711378,44.0,0.0,0.181478075002056,-0.443481374432986,0.443481374432986,0.181478075002056,1.444444444444444,2.333333333333333,3.333333333333333,11.657261071757247,-0.092695406141783,0.55616017517156,-2.080177928903052,0.622121196750671,-1.917574766508928,2.972792170826631,-0.417353883613806,2.5373655261644723,3.008333779632485,475.5098908684882,10.455665446700475,9.35546188596382,4.355461885963821,6.519744507803583,4.855461885963821,2.355461885963821,1.482883507390393,1.482883507390393,0.939661582358202,0.939661582358202,0.561117884096628,0.561117884096628,-1.31,1826.9031788384204,1.836418584102432,1.5849721234544232,0.597758714188745,59.1518973970946,4.417150937053347,6.887459273786482,11.95271127963445,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,12.08483741532659,12.08483741532659,0.0,5.483034224680881,11.270943717904448,11.099720859258504,0.0,4.983978520947208,0.0,0.0,0.0,30.539365968645384,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,6.853792780851101,34.956516905698734,0.0,11.099720859258504,0.0,26.03,6.369691137992207,0.0,0.0,35.26939568991168,0.0,0.0,0.0,0.0,0.0,4.983978520947208,11.270943717904448,41.39490740740741,0.0,3.564629629629629,0.0,-0.067592592592591,0.0,-1.315092592592592,-0.410185185185185,0.0,0.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,1.827799999999999,34.009,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Pentanol,-0.6,-20.893580059083007,12.140432450663786,-21.15426638814627,2.277182945927761,0.0,-11.102105808377653,1.038293437818953,-5.031940111763192,2121.8074700467314,43711.55099397874,67.96641925715092,0.0,7.299583333333333,7.299583333333333,3.414621598639455,-3.7541666666666673,0.513281356352027,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.210036534838064,-0.396376570796006,0.396376570796006,0.210036534838064,2.0,3.0,3.666666666666666,-0.060767505461571,-0.247622973874745,-0.749716564081326,-2.624222066306764,-0.737167632347675,-2.5410806239802453,-0.407180850765081,-1.150183363041881,2.145437008226615,5.798310276145476,302.0798557825303,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,0.056765518153991,0.056765518153991,-0.04,2317.0719688847444,0.509750800996795,4.960000000000001,3.96,55.93956949775302,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,19.59774191995444,6.372924901329379,18.895812248448262,2.74151711234044,20.18715230897963,0.0,1.431199657232634,0.0,0.0,25.970666821283817,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,41.049010939156254,0.0,0.0,0.0,0.0,20.23,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.48628401360544,0.0,0.0,3.414621598639455,0.0,0.0,0.0,-11.120208333333334,-7.030697278911566,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.1689,26.61079999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"N,N-Diethylaniline",-3.03,-31.98169920002808,3.536597317686072,-32.51529331069422,3.018376761718167,0.0,-9.198646054185868,-5.66205946305818,-7.430351333839572,6288.147130424956,143052.241639409,123.68147934045923,0.078920821235546,7.819907407407408,7.819907407407408,0.402592592592592,-3.709400982615271,0.638007357722664,149.2370000000001,134.11699999999996,149.12044948,60.0,0.0,0.06446329181396,-0.372092226938649,0.372092226938649,0.06446329181396,1.363636363636363,2.0,2.545454545454545,-2.043276981037403e-16,-0.24900632941391,-1.776142642375673e-16,-2.614860483548138,-3.1968747904790315e-16,-2.656686816655431,-4.96860859856522e-16,-1.056402050436216,2.44166338613358,4.045921040000019,644.8444838090409,21.04145188432738,20.44721359549996,5.447213595499958,11.297434948471093,10.170820393249937,2.670820393249936,1.5326237921249262,1.5326237921249262,0.9340169943749472,0.9340169943749472,0.494959346906221,0.494959346906221,-0.98,115539.51143184102,1.30228544262911,4.01556202779062,1.970338740534148,89.7255627498039,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,25.78862164991795,32.38869120501765,6.853792780851101,20.561378342553297,5.687386274683562,0.0,0.0,0.0,13.70378423459136,17.893629099482368,30.21209353831648,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,12.99371936863189,0.0,0.0,34.26516257714466,30.21209353831648,0.0,0.0,0.0,3.24,67.49689314707376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.561378342553297,113.34369543650796,0.0,-0.402592592592592,0.0,-1.196064814814814,0.0,-5.120873015873014,0.0,-14.62416501322752,0.0,0.4,11.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,1.0,2.532800000000001,50.00300000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Difluorobenzene",-2.0,-24.34248633,4.6700713700000005,-24.64514562,2.957,0.0,-11.5307,-6.8606,-9.1956,1899.929618,46565.401432,68.26724,0.0325,12.614074074074075,12.614074074074075,0.832407407407407,-1.394907407407407,0.483296502956279,114.09399999999997,110.06199999999998,114.028106568,42.0,0.0,0.12562173109296,-0.206899811889786,0.206899811889786,0.12562173109296,1.25,1.75,2.25,12.792773602027816,-0.091324293731793,0.6237947031844471,-2.101222382121634,0.8018132940473781,-1.997880343419028,2.898215175931962,-0.410659291072025,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,3.755928946018454,5.464101615137755,3.877964473009227,1.877964473009227,1.127964473009227,1.127964473009227,0.5639822365046131,0.5639822365046131,0.299848261109449,0.299848261109449,-0.92,416.3143647971509,2.131870870205528,1.9030899105358152,1.025681072793961,51.3823559260207,0.0,11.63444168209179,0.0,0.0,0.0,0.0,0.0,8.78083009534964,0.0,0.0,6.042418707663295,12.08483741532659,6.042418707663295,5.483034224680881,14.263864320030518,0.0,0.0,0.0,0.0,0.0,0.0,35.80411651274497,0.0,0.0,0.0,8.78083009534964,0.0,0.0,0.0,0.0,11.63444168209179,5.483034224680881,24.16967483065318,0.0,0.0,0.0,0.0,35.80411651274497,8.78083009534964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,52.56777777777777,0.0,0.0,0.0,0.0,-2.789814814814814,-3.7779629629629614,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.9648,26.358,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-chloropropionitrile,-0.29,-15.90171828,5.58028721,-16.11228583,5.068,0.0,-11.4778,-5.8975,-8.6876,1236.097398,34949.299707,53.081078,0.0119,7.9802083333333345,7.9802083333333345,1.107638888888888,-2.616512345679012,0.442150573034115,89.52499999999998,85.493,89.003226808,28.0,0.0,0.063375066237643,-0.198301786887582,0.198301786887582,0.063375066237643,2.2,2.8,2.8,10.69369296477842,-0.179256115354316,-4.1633363423443364e-17,-2.288636722827839,-9.62964972193618e-35,-2.301169698505062,1.540139016804421,-0.867491877025203,1.636452797660028,4.387049833920035,142.8721875540867,7.707106781186548,6.325178068509185,3.081107014527639,3.810660171779821,2.912589034254592,1.290553507263819,0.331294517127296,0.52027675363191,0.103147258563648,0.197638376815954,0.021128856368212,0.063386569104638,-0.22,49.09358392980085,1.128372003885779,3.780000000000001,3.780000000000001,41.78486316564442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,11.600939890232516,0.0,0.0,17.688065849383968,6.069221312792274,5.483034224680881,11.600939890232516,5.261891554738487,0.0,0.0,6.372924901329379,5.832106723373709,0.0,0.0,6.069221312792274,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,11.33111286753076,11.85595912601026,0.0,0.0,0.0,0.0,23.79,12.20503162470309,0.0,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,22.34586566965188,26.388364197530866,4.860787037037037,0.0,7.9802083333333345,0.0,-2.609374999999999,1.107638888888888,-2.616512345679012,0.0,0.0,0.6666666666666661,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.13888,20.95,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-t-Pentylbenzene,-4.15,-31.71571317,4.66098048,-32.26969695,0.727,0.0,-10.549,-5.888,-8.2185,6539.419825,149598.92771,125.810693,0.0382,8.203587962962963,8.203587962962963,0.9242583144368852,-4.061484315948603,0.5730530758339081,148.24900000000014,132.12099999999998,148.125200512,60.0,0.0,0.062560687823651,-0.062248733420902,0.062560687823651,0.062248733420902,1.363636363636363,2.0,2.545454545454545,-6.002251915738708e-16,-0.244322203247325,-0.00890724376153,-2.697690417672417,-8.157446526566725e-17,-2.613560604189511,-2.869505603951495e-16,-1.135070070095983,2.372370800673465,4.251183405007292,667.6503747635446,21.96410161513776,21.5,5.5,11.675426480542944,10.75,2.75,1.875,1.875,0.8125,0.8125,0.5,0.5,-0.78,141962.66871230013,1.263709828413105,3.080884117573751,3.218569595602712,91.73564169416495,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.76776989020351,17.351366862423156,15.07834411787242,6.853792780851101,21.93213689872352,0.0,0.0,0.0,5.41499046939678,26.928601253216417,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,5.41499046939678,48.05126474230759,30.21209353831648,0.0,0.0,0.0,0.0,68.11913675262667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,122.82082329459564,0.0,0.0,0.0,-5.397711167800456,0.0,-5.454766628873768,-3.872800925925927,-11.845544571995468,0.0,0.454545454545454,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,3.2752000000000008,49.60100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Ethyl-5-phenylbarbital,-2.322,-49.92763042292989,3.189705618584898,-50.60462787065023,2.307802817126843,0.0,-11.216092654471558,-8.026347201006963,-9.62125318146444,10187.14464396473,241519.05458898365,155.7855132107098,0.165512107098787,12.880175264550262,12.880175264550262,0.654072184429328,-3.984632464096751,0.736883806836622,232.2390000000001,220.143,232.084792244,88.0,0.0,0.327651018577857,-0.276523018066179,0.327651018577857,0.276523018066179,1.294117647058823,1.88235294117647,2.4117647058823533,11.282955509410453,-0.247500560515392,0.173510019489595,-2.564873904600243,0.196542900166516,-2.792863833139636,1.900913885515697,-1.060506089720474,2.627353637407927,3.18992502861503,890.0290666719791,22.850852961085884,20.119172062391502,8.119172062391506,12.972861429014031,10.151226817695626,4.2567996266957095,2.991486112402,2.991486112402,2.098473999182911,2.098473999182911,1.278716360471161,1.278716360471161,-2.169999999999999,840227.6932430553,3.662343695469477,4.008920169778623,1.5954555917347282,115.17527458618515,0.0,0.0,8.23867462605318,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,37.06398565561216,11.936376393026377,6.853792780851101,6.853792780851101,30.914881270574064,17.845473971041084,0.0,10.619626706576751,0.0,18.63980748802184,0.0,35.77554503001347,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,15.004064837540422,0.0,32.49585407202425,30.21209353831648,2.823684156656401,0.0,0.0,75.27000000000001,82.88045319565316,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,92.37138417789956,0.0,37.5341416813639,-1.308144368858656,-5.189837962962963,-4.202489606953891,-7.654235586209791,-3.984632464096751,-3.816185870181407,0.0,0.25,17.0,2.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,2.0,5.0,3.0,0.0,1.0,1.0,2.0,0.700399999999999,60.092400000000026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-o-Chloroiodobenzene,-3.54,-23.24259431,4.09812617,-23.53747553,5.08,0.0,-11.0203,-6.9222,-8.9713,4506.681822,196782.17023,110.325766,0.075,7.33962962962963,7.33962962962963,0.081851851851851,-0.286651851851851,0.609732993632187,238.455,234.423,237.904625808,42.0,0.0,0.06387902126562,-0.083185363588706,0.083185363588706,0.06387902126562,1.5,2.125,2.875,12.848959576291282,-0.092695065008418,0.6464443758921,-2.128427129848279,0.828817211634375,-1.952509919733864,4.080994498735745,-0.41977250865885,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137752,7.755928946018455,6.669356183213231,5.464101615137755,3.877964473009227,3.334678091606615,1.127964473009227,2.584678091606615,0.599696522218899,2.01107518142824,0.281991118252306,0.6461695229016531,0.239999999999999,416.3143647971509,2.882979196035713,2.688486328125,1.356171274426615,72.61638946809352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.685777305559107,34.675708042394646,3.570182271065396,10.505667538422207,5.483034224680881,34.191810517300574,0.0,0.0,0.0,0.0,0.0,32.7624904154599,0.0,0.0,0.0,0.0,0.0,34.191810517300574,0.0,0.0,3.570182271065396,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,29.192308144394502,3.570182271065396,0.0,0.0,22.590870627068057,0.0,0.0,17.083974114913396,29.49941234567901,7.435881481481481,0.0,0.084814814814815,0.0,0.0,-0.7889975308641961,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.9446000000000003,44.16900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzotriazole,-0.78,-24.1424472,3.1355792,-24.51114397,4.831,0.0,-10.5205,-7.3849,-8.9527,2875.897036,70242.568494,85.191509,0.1366,7.471574074074074,7.471574074074074,0.003703703703703,-0.376574074074073,0.560736215236296,119.12699999999997,114.087,119.04834716,44.0,0.0,0.19196870541243,-0.257546137480869,0.257546137480869,0.19196870541243,1.555555555555555,2.444444444444444,3.444444444444444,12.406171563364602,-0.092696425248215,0.528776830281932,-2.099549906737757,0.5663146379881201,-1.958908353346478,2.904345193397522,-0.451260877860464,2.5386876470729502,3.050552220344916,519.8967128164011,10.455665446700475,9.341640786499871,4.341640786499873,6.536581260209189,4.794427190999916,2.347213595499958,1.486656314599949,1.486656314599949,0.93804951684997,0.93804951684997,0.555828157299974,0.555828157299974,-1.38,1876.0901711869096,1.8001833271879262,1.548525510944688,0.579135092243602,58.78134030402635,0.0,5.516700717616262,1.4118420783282,0.0,0.0,0.0,5.091706557583081,0.0,0.0,5.098681808301038,17.298222510981457,12.08483741532659,0.0,10.999734942297142,6.894876303009082,11.033401435232523,0.0,15.403773461538986,0.0,0.0,0.0,24.16967483065318,0.0,0.0,0.0,0.0,0.0,0.0,15.403773461538986,0.0,0.0,5.483034224680881,24.16967483065318,1.4118420783282,11.033401435232523,0.0,41.57,0.0,0.0,0.0,35.2030762658857,5.091706557583081,0.0,0.0,0.0,0.0,10.312066903955904,6.894876303009082,36.862314814814816,0.0,0.0,7.411944444444444,0.015740740740741,0.0,-1.2899999999999991,0.0,0.0,0.0,0.0,9.0,1.0,3.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,1.0,3.0,0.0,0.0,0.0,0.0,2.0,0.9578999999999992,33.88869999999999,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Carbofuran,-2.8,-48.53585054760826,3.976527618562922,-49.16915625122499,2.827332992606498,0.0,-10.237104383530328,-6.260557134464838,-8.248813987455293,9870.915092410263,228617.3906361909,151.89400850827656,0.060367367643538,12.017166241496598,12.017166241496598,0.6235896164021171,-3.681529903628117,0.7897378652008401,221.2560000000001,206.136,221.10519334,86.0,0.0,0.411971662498057,-0.483302334469714,0.483302334469714,0.411971662498057,1.8125,2.6875,3.4375,10.108852381112072,-0.246750514601995,-5.328747644726685e-17,-2.573411293201492,-6.162975822039156e-33,-2.622647782228505,0.22558527298332,-1.062789071543701,2.824511927683443,2.845407524574126,902.0217362976092,24.5330157158901,22.671958466891542,7.671958466891548,13.625733210455952,11.415047917159574,3.9678343216596152,2.79626957158707,2.79626957158707,1.633667444713402,1.633667444713402,1.099609016101308,1.099609016101308,-1.71,1496765.3607180105,2.750955999128486,3.700750186062897,1.957374255004941,115.68631352976844,14.783539260888476,5.601050810983688,12.910865744896013,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,12.08483741532659,19.74620294225465,33.99054741118104,4.11227566851066,34.8707249563832,6.093240070938415,0.0,5.309813353288376,0.0,25.677759946904427,6.975826900282246,23.69070761468688,0.0,11.49902366656781,14.783539260888476,4.794537184071822,11.49902366656781,0.0,18.67011778220435,6.372924901329379,0.0,38.45785551267144,18.127256122989884,1.4118420783282,0.0,0.0,47.56,79.24637155266815,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,25.33932481851133,123.892635148967,0.0,12.017166241496598,-0.6235896164021171,-4.688918768896447,-2.32195200302343,-3.274283864008566,-5.400104048563871,-10.684286422902492,0.0,0.416666666666666,16.0,1.0,4.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,1.0,4.0,4.0,0.0,0.0,0.0,2.0,2.1183,59.93670000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-Dimethylphenol",-1.29,-26.29929217,4.31521036,-26.71805181,2.122,0.0,-10.0798,-5.7645,-7.9221,3687.431012,86806.727921,95.250428,0.0422,7.522615740740741,7.522615740740741,0.821249999999999,-2.919675925925926,0.557704395970665,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.293122858089053,-0.507407375614087,0.507407375614087,0.293122858089053,1.555555555555555,2.222222222222222,2.666666666666666,4.43348618107595e-16,-0.245934964237564,-2.4259365124998683e-16,-2.337118147219752,-1.63748389692659e-17,-2.1866065633888,1.3598813906391481e-17,-0.947258012981552,2.206736159398414,3.908975293917439,458.71694563832,15.171208396324303,14.408248290463863,4.408248290463863,8.424756148408916,7.112372435695795,2.204124145231931,1.4541241452319311,1.4541241452319311,0.829124145231931,0.829124145231931,0.394781036307982,0.394781036307982,-0.98,6487.804308631336,1.217135751249382,2.094917408045428,1.043572384208626,69.09189636029159,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,18.127256122989884,24.83068721798535,8.224551337021321,4.11227566851066,17.44563519663919,0.0,1.431199657232634,0.0,0.0,13.70378423459136,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,13.70378423459136,23.46372998892597,18.127256122989884,0.0,0.0,0.0,20.23,48.70745517425914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,72.8200462962963,0.0,0.0,4.052824074074073,-1.676620370370369,-0.869444444444443,-2.4874537037037032,0.0,-5.839351851851852,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,2.00904,37.5808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-2-butanol,-0.18,-20.898635136057543,12.103428347956743,-21.161685455339708,2.262863494784545,0.0,-10.919501601330346,1.183912976054871,-4.867782032043257,2110.5751018324754,43603.83986116659,67.75540862040404,0.0,7.515625,7.515625,3.567083333333333,-3.791666666666666,0.507127444910052,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.21044454785074,-0.393152133231151,0.393152133231151,0.21044454785074,1.833333333333333,2.666666666666666,2.833333333333333,-0.059471243931449,-0.248237563947621,-0.48645916474172,-2.651764968831478,-0.503662832745528,-2.641365313313499,-0.236659285360156,-1.154031869628022,2.0910079569393982,6.224717811962683,283.0603057738764,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.704124145231931,0.704124145231931,0.227062072615965,0.227062072615965,0.0,0.0,-0.04,2107.736020594913,0.509750800996795,2.189674338993739,2.212525252525253,55.93956949775301,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.745849802658755,13.7075855617022,7.450776583120208,20.18715230897963,0.0,1.431199657232634,0.0,5.893957685363079,26.635694378837027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,5.893957685363079,35.63402046975946,0.0,0.0,0.0,0.0,20.23,32.5296520642001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.62666666666667,0.0,0.0,3.567083333333333,0.0,-3.791666666666666,0.0,-3.739583333333334,-10.9125,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.023199999999999,26.518799999999988,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-benzhydrol,-2.55,-37.9956483,4.37970517,-38.65969243,1.977,0.0,-10.6113,-6.2316,-8.4214,8372.873732,205676.995539,146.545512,0.0725,8.396759259259259,8.396759259259259,0.7387576635592501,-2.943518518518518,0.7604808075139261,184.23800000000008,172.14199999999997,184.088815004,70.0,0.0,0.211439321755244,-0.383660800732397,0.383660800732397,0.211439321755244,0.928571428571428,1.357142857142857,1.714285714285714,10.457591222469176,-0.093519313505178,-0.002501440186782,-2.384475551799344,0.057988112751989,-2.276438434603706,1.911990854980449,-0.873536286606556,2.611622735931668,3.026472478823229,781.4633195578931,20.13531001146206,18.908248290463863,6.908248290463863,11.911513132865707,9.612372435695796,3.704124145231931,2.329124145231931,2.329124145231931,1.4541241452319311,1.4541241452319311,0.8520620726159651,0.8520620726159651,-1.5999999999999992,315745.1887741385,2.497836195672391,4.072611969877132,1.831441326530612,100.59398945229458,5.108808191107212,6.080018026949988,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,11.126902983393991,0.0,15.07834411787242,20.18715230897963,0.0,1.431199657232634,0.0,0.0,6.080018026949988,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,6.540007848339846,0.0,0.0,32.285265128216395,60.42418707663295,0.0,0.0,0.0,20.23,77.63110808697692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,93.19746829596036,0.0,0.0,4.313868102796674,-1.64438775510204,0.0,-8.173430125136473,-2.943518518518518,0.0,0.0,0.076923076923076,14.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,2.0,2.768300000000001,56.945800000000034,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl decanoate,-4.69,-42.939876637876566,4.70728196169757,-43.48832678768585,2.791466512977032,0.0,-11.182843949376876,-6.475553958790702,-8.829207254466114,8847.972105411149,187952.728810978,139.28615903144618,0.033745288680616,11.922133335714909,11.922133335714909,2.555729984927089,-4.681761975623584,0.429220803409373,186.2950000000002,164.11899999999997,186.161979944,78.0,0.0,0.305001838856353,-0.468995427820591,0.468995427820591,0.305001838856353,1.23076923076923,1.923076923076923,2.615384615384615,-1.962658253019131e-16,-0.248397712800531,-1.613697709063568e-16,-2.709152793452469,-3.4899981670923743e-16,-2.568247205134732,-1.8365529067136342e-16,-1.162930006127399,2.572956189863838,6.937045342262589,799.2000636907308,29.284457050376176,28.316496580927726,6.316496580927726,14.627827084841575,13.862372435695796,2.862372435695794,1.38951955118123,1.38951955118123,0.6322597755906151,0.6322597755906151,0.264046554461974,0.264046554461974,-0.53,2227621.728928884,1.464474670582015,9.557183958151702,9.383611364256268,112.57309050503804,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,45.08944152527195,6.372924901329379,32.41733746856355,11.150228127393248,39.68808837361672,5.969305287951849,0.0,0.0,0.0,57.83529132793071,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,87.99197956367549,0.0,0.0,0.0,0.0,26.3,70.84254907476515,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,30.156688235744834,169.0217826085359,0.0,11.922133335714909,0.0,0.0,-2.555729984927089,0.0,-36.11643009396776,-3.947608400232341,-3.65748079845701,0.9090909090909092,13.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,10.0,0.0,0.0,0.0,0.0,3.3001000000000023,54.62600000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dicapthon,-4.31,-55.3285372295604,1.366628836339029,-55.81308266351115,8.534452146768222,0.0,-10.572792760134377,-9.206174425809657,-9.883872983395513,12616.36207876346,378381.32117965113,176.43585285496405,0.510283638595693,10.889838879262806,10.889838879262806,0.8655475245653811,-4.649341695011339,0.472186008727507,297.65599999999984,288.584,296.9627576980002,94.0,0.0,0.379570852801309,-0.422530110429693,0.422530110429693,0.379570852801309,1.5882352941176472,2.235294117647059,2.764705882352941,13.362098953416544,-0.245529040225587,0.033866334919868,-2.346032246923721,0.162011328290866,-2.281837138968402,3.366056306981288,-0.950517248695511,2.36549903384355,3.537414762571032,735.8401122719309,20.662772227887025,16.72188140679232,10.18873412473842,11.47345019190132,8.120406584960719,6.554409659660723,2.344897838824113,5.506652846838295,1.331203902611336,3.121552786431925,0.6846945279121781,1.609760558061857,-0.7200000000000001,115672.9027549496,5.947671446883512,5.74928472738867,3.621018739088931,120.48282759091552,13.571241485135452,5.749511833283905,0.0,0.0,5.687386274683562,6.718607232363179,10.114318268765572,0.0,0.0,0.0,11.600939890232516,6.042418707663295,37.967598421730415,22.282771368090973,30.8313795394851,35.8137894859179,0.0,0.0,0.0,0.0,14.075904917765175,33.26420770549679,0.0,5.749511833283905,4.5237471617118175,5.687386274683562,5.749511833283905,18.319547122595694,18.99921596658285,20.85435041206228,10.114318268765572,12.33682700553198,18.127256122989884,5.022633313741326,0.0,0.0,70.83000000000001,60.3046107436447,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,40.26837014611498,78.70606174869702,10.423516681363903,9.771113444644516,10.024291354697423,-1.102656289367598,-0.940648148148148,-3.128787005542956,0.0,-4.649341695011339,-6.520216757999498,0.25,17.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,9.0,7.0,0.0,0.0,0.0,1.0,3.144300000000002,67.0374,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Bromo-2-methylpropane,-2.43,-17.246540545751717,5.176664201942803,-17.445750335416204,4.327736939477823,0.0,-11.10015355321605,-5.923473406949803,-8.511820350512107,2116.794015563503,66126.34419477271,70.15943192243927,0.014656870429179,7.328125,7.328125,2.298541666666667,-3.244791666666667,0.484807053345456,137.02000000000007,127.948,135.988762388,32.0,0.0,0.038923300688294,-0.092528358972014,0.092528358972014,0.038923300688294,2.4,3.0,3.0,-2.8992238403420472e-15,-0.244667719929501,-0.062268199284293,-2.586904357257087,-1.927030237537799e-16,-2.532605649852805,-2.560123868158561e-16,-1.112818268838176,1.773184719519514,5.542725537835227,170.2834189001526,12.0,11.377964473009229,3.963961012123931,5.75,5.438982236504613,1.731980506061965,0.469491118252306,0.8659902530309821,0.094491118252306,0.490990253030982,0.0,0.0,0.48,312.0805106354346,0.605280666379029,2.703214285714286,4.480000000000002,54.34635947817108,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.633728132540707,5.893957685363079,17.619019930996775,0.0,12.33682700553198,15.929943897949348,0.0,0.0,5.893957685363079,13.70378423459136,5.282192925464797,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.282192925464797,0.0,5.893957685363079,26.040611240123337,0.0,0.0,0.0,0.0,0.0,24.87993484541924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,12.33682700553198,62.95145833333333,2.298541666666667,0.0,-2.822916666666667,0.0,-3.1875,0.0,0.0,-6.489583333333333,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,2.0373,28.631999999999987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Iodoethane,-1.6,-10.64233005,4.69869544,-10.74903851,4.245,0.0,-11.0795,-6.3809000000000005,-8.7302,1312.085719,69424.211641,58.696373,0.0238,6.674166666666666,6.674166666666666,1.254166666666666,-2.492499999999999,0.367326750001749,155.96600000000004,150.926,155.94359816,20.0,0.0,0.03743177258461,-0.086675952194542,0.086675952194542,0.03743177258461,3.0,3.333333333333333,3.333333333333333,-2.60217030004587e-15,-0.247344275450622,-0.058408633011219,-2.325723679151814,-1.2732746844764252e-17,-2.285251049893504,-2.432082313319477e-17,-1.016320965046137,1.2532975784630431,4.020391543176799,65.40990953421706,7.0,6.377964473009227,3.535462764185549,3.25,2.938982236504613,1.517731382092774,0.094491118252306,0.633865691046387,0.0,0.0,0.0,0.0,0.73,21.30605883387173,0.465237954977917,2.73,2.73,41.39088376410887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.442762744363737,4.379655680697779,6.853792780851101,0.0,6.853792780851101,22.590870627068057,0.0,0.0,0.0,6.851892117295679,4.379655680697779,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,4.379655680697779,0.0,0.0,13.705684898146778,0.0,0.0,0.0,0.0,0.0,11.23154779799346,0.0,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,0.0,6.853792780851101,30.85833333333333,1.254166666666666,0.0,0.0,0.0,0.0,0.0,0.0,-2.492499999999999,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.4413,24.561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pirimicarb,-1.95,-52.66279835403823,3.029861601404163,-53.33055618006054,3.199585265235281,0.0,-9.8981755877058,-6.868325753297395,-8.383251506594792,11730.6416282491,261700.83724854465,164.04182870639642,0.166855852652352,12.484267998866212,12.484267998866212,0.443295304232804,-3.672012589758124,0.7749930695325801,238.2910000000001,220.147,238.142975816,94.0,0.0,0.415554335987537,-0.390651203812971,0.415554335987537,0.390651203812971,1.235294117647058,2.058823529411764,2.6470588235294112,1.4806790239532581e-15,-0.24710628982158,-1.289723861715311e-16,-2.468394000646439,-6.277197326669598e-17,-2.58701478745169,3.7031796535172753e-16,-0.996907718647091,2.452907668990615,4.057446284298861,908.9557133457153,28.162772227887025,26.10535096292756,8.10535096292756,15.092224152875016,12.848440413195584,3.848440413195585,2.591156144942733,2.591156144942733,1.430576496864426,1.430576496864426,0.731114145918032,0.731114145918032,-1.8499999999999992,3328262.1113772825,2.76031373913993,4.987242482764244,3.05467921134505,126.5094975551442,14.536682415501003,0.0,0.0,11.828327617421866,0.0,6.093240070938415,0.0,9.77851570501903,4.983978520947208,0.0,0.0,13.70378423459136,63.83434109873845,0.0,34.20505414893583,12.04157935192491,0.0,14.867866772744891,0.0,13.70378423459136,32.80321733197946,11.257379486545457,0.0,5.879988336435371,9.636772684650529,10.742876465058316,5.879988336435371,0.0,48.86441444481229,0.0,13.70378423459136,35.93103349760942,0.0,0.0,0.0,0.0,58.56000000000001,80.58585847232702,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.704819995694464,24.67365401106396,138.0775529100529,0.0,17.862417328042326,0.0,-2.875199357520785,-3.023733938019652,0.0,-2.244482237339381,-21.463221371882085,0.0,0.5454545454545451,17.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,0.0,6.0,8.0,0.0,0.0,0.0,1.0,1.219839999999999,65.54400000000004,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Coumatetralyl,-2.84,-61.09278448365428,2.627992708363873,-62.018204067074535,9.929448677335763,0.0,-10.418854345550924,-7.790881131660741,-9.104867738605831,18135.384659383708,445152.127268841,211.42365201763337,0.282193741753078,13.317627393550008,13.317627393550008,0.792077716889224,-3.83779372165533,0.6904555529392931,292.33399999999966,276.206,292.1099443720004,110.0,0.0,0.343351877673131,-0.5065920007624211,0.5065920007624211,0.343351877673131,1.272727272727272,2.090909090909091,3.0,11.200863350976622,-0.186021169767071,0.289909509479767,-2.659810908334702,0.364995928217453,-2.557812907119964,2.274634671865675,-1.038322341492635,2.83848152362735,2.392278675625277,1610.983014563868,29.07446760021749,26.72474487139159,10.72474487139159,17.24402947906921,13.97474487139159,6.066496580927726,4.297767841645094,4.297767841645094,3.068601174978427,3.068601174978427,2.114477029746495,2.114477029746495,-2.55,87025836.70797735,4.478366767507494,5.021055118743589,1.931055002397453,149.95087009841444,9.52595912816056,11.332531974926148,0.0,0.0,1.431199657232634,5.625586319077987,0.0,4.794537184071822,0.0,0.0,36.25451224597977,42.33051510270872,15.489267578554616,21.915744155523548,30.08733747071385,10.969244356107035,1.431199657232634,0.0,0.0,25.012732389351218,0.0,75.44982763954715,0.0,5.749511833283905,5.625586319077987,0.0,5.749511833283905,0.0,6.540007848339846,6.372924901329379,0.0,55.891540305666176,57.55103778243153,0.0,10.969244356107035,0.0,50.44,112.38677903421753,6.165295740242042,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,25.03897038066906,136.98045004854686,0.0,13.317627393550008,3.696325769505333,-6.245471715692449,-4.741804256424793,-7.932087451856571,-11.075039787628402,0.0,0.0,0.210526315789473,22.0,1.0,3.0,1.0,0.0,1.0,2.0,1.0,3.0,3.0,1.0,3.0,2.0,0.0,0.0,0.0,4.0,3.966800000000002,85.37180000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Bromophenol,-1.09,-23.5446849,4.00745581,-23.85756189,5.113,0.0,-10.6181,-6.6106,-8.6143,3215.924714,105013.574746,90.904625,0.0598,7.324699074074074,7.324699074074074,0.0725,-0.362777777777777,0.636683480826234,173.00900000000004,167.969,171.95237688,42.0,0.0,0.293092081772424,-0.5079656286875951,0.5079656286875951,0.293092081772424,1.5,2.125,2.625,11.282955509410446,-0.089323204228379,0.518711951452225,-2.163034622725042,0.7226441475677701,-1.951158683915033,2.880028156278211,-0.7509759873489931,2.126871930032342,3.563757676047911,324.3632272522796,10.171208396324303,8.78621276347309,5.372209302587795,6.00210641759854,4.301354672200408,2.6861046512938973,1.143106381736545,1.936104651293897,0.571553190868272,0.968052325646948,0.285776595434136,0.484026162823474,-0.5,701.8677369106731,2.028,2.178670360110803,1.2340720221606651,63.20470723630064,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,15.929943897949348,24.16967483065318,4.472719515832414,5.483034224680881,10.591842415788092,15.929943897949348,1.431199657232634,0.0,0.0,0.0,0.0,28.64239434648559,0.0,5.749511833283905,0.0,0.0,5.749511833283905,15.929943897949348,6.540007848339846,0.0,0.0,5.483034224680881,28.64239434648559,0.0,0.0,0.0,20.23,0.0,0.0,0.0,34.39190617976949,0.0,0.0,0.0,0.0,0.0,21.03875208905656,6.914233881913516,35.90476095993954,2.912322373393802,0.0,4.006574074074074,0.0,-0.362777777777777,-1.210879629629628,0.0,0.0,0.0,0.0,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,2.1547,35.80680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Bromopropane,-1.59,-14.08275285,4.94596044,-14.23544216,4.384,0.0,-11.0395,-6.0935,-8.5665,1449.463283,48778.467044,58.356272,0.0183,7.020833333333334,7.020833333333334,2.364583333333333,-2.848958333333334,0.430471802938834,122.99299999999997,115.937,121.973112324,26.0,0.0,0.041717737477641,-0.089670318629343,0.089670318629343,0.041717737477641,2.25,2.75,2.75,-5.200186922887859e-16,-0.244614611738862,-0.045248261775101,-2.470964439517249,-1.348375486701845e-16,-2.423087993778423,-6.09868923643137e-17,-1.055726376323542,1.581285394678159,4.748408577925169,124.74512589171296,9.5,8.877964473009227,3.463961012123931,4.5,4.188982236504613,1.481980506061965,0.313982236504613,1.106980506061965,0.0,0.0,0.0,0.0,0.48,88.55198210197693,0.493985198997727,1.767356321839081,23.57722222222224,45.17147636343884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.633728132540707,0.0,14.398535602690036,0.0,9.59530989319154,15.929943897949348,0.0,0.0,0.0,18.50700994408985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,4.8032257094984985,0.0,0.0,23.299094127782897,0.0,0.0,0.0,0.0,0.0,18.50700994408985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,47.39583333333333,2.364583333333333,-2.562499999999999,0.0,0.0,0.0,0.0,0.0,-5.697916666666667,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.7897,24.06299999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2,4-Trimethylpentane",-4.74,-26.32451458,12.48700711,-26.7244618,0.016,0.0,-11.098,1.389,-4.8545,4359.221697,90516.311649,98.179492,0.0,7.942708333333334,7.942708333333334,4.088541666666669,-4.557291666666667,0.49115396327407,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.029721816045249,-0.062753721607596,0.062753721607596,0.029721816045249,1.625,2.25,2.625,-1.151377279855774e-15,-0.249170579724271,-0.01206836510394,-2.769014112985315,-3.1714680854118514e-16,-2.659635493479976,-8.098738065312842e-16,-1.174972914593843,2.164957935440136,7.611064083308562,453.72120767599534,22.0,22.0,4.0,10.75,10.75,1.75,1.25,1.25,0.3125,0.3125,0.1875,0.1875,0.0,38518.93158735091,0.6272,2.52,6.0,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2594605864784,17.681873056089238,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,11.308948154759856,40.632385487807774,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.308948154759856,65.30603949887178,0.0,0.0,0.0,0.0,0.0,51.94133364256763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,134.2104166666667,0.0,0.0,0.0,-4.467708333333334,-4.370833333333336,0.0,-4.557291666666667,-20.81458333333334,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.078600000000001,38.91,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3,5-Trinitrobenzene",-2.89,-47.25292999,2.98436042,-47.65131702,0.019,0.0,-12.723,-9.7387,-11.2309,5393.386944,127033.90344,110.560664,0.3912,10.562668178382465,10.562668178382465,1.300370370370369,-1.370925925925925,0.550531900509306,213.105,210.081,213.002184816,78.0,0.0,0.282680889896256,-0.258302314404514,0.282680889896256,0.258302314404514,0.8,1.0,1.133333333333333,15.998169679440377,-0.082907063768869,1.110710609654526,-2.068251099170577,1.084835740604321,-2.062321526697638,3.788701780603035,-0.468347814751706,2.135213361135573,3.938405305349682,486.3939375427665,14.196152422706634,9.791130529283054,6.791130529283054,8.196152422706632,4.76626550826027,3.26626550826027,2.192149748505083,2.192149748505083,1.258132754130135,1.258132754130135,0.704066377065067,0.704066377065067,-2.58,5167.216333948088,6.812163393843964,3.654452237041123,2.20866056226412,85.60524178749978,0.0,0.0,0.0,0.0,17.062158824050687,0.0,30.34295480629672,0.0,0.0,0.0,0.0,0.0,0.0,37.00946493795357,18.882208814963672,17.062158824050687,0.0,0.0,0.0,0.0,0.0,48.4702109292866,0.0,0.0,0.0,17.062158824050687,0.0,0.0,14.769933146453011,0.0,30.34295480629672,4.11227566851066,18.127256122989884,0.0,0.0,0.0,129.42000000000002,49.95934809349359,30.34295480629672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.11227566851066,21.542324263038548,0.0,27.78356009070295,31.688004535147392,-4.112777777777776,0.0,-3.90111111111111,0.0,0.0,0.0,0.0,15.0,0.0,9.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,9.0,3.0,0.0,0.0,0.0,1.0,1.4112,46.4052,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Nimetazepam,-3.796,-61.7889528,1.35706293,-62.65966491,3.596,0.0,-10.4697,-9.1126,-9.7911,16702.226007,406759.490332,202.579423,0.6403,12.95116738053246,12.95116738053246,0.239800170068027,-3.532977791425214,0.630331466767708,295.2979999999998,282.194,295.0956912760003,110.0,0.0,0.269757326671795,-0.313193021538356,0.313193021538356,0.269757326671795,1.363636363636363,2.136363636363636,2.818181818181818,11.987279114521698,-0.243367570583834,0.378527357959206,-2.401955093334769,0.399270048882184,-2.544827133059398,2.880028156278212,-0.894450107879266,2.811848421100199,2.7088361297016483,1324.164103329053,26.944711088220565,23.566385657891463,10.566385657891464,15.856671577999316,12.160913303401916,5.660913303401917,3.917099737118416,3.917099737118416,2.625735415086252,2.625735415086252,1.68057280585561,1.68057280585561,-3.019999999999999,16593786.035312297,5.314089124198321,5.40134891166587,2.347244951010144,144.67670511040674,4.899909730850478,6.496859684315945,0.0,5.9071797293515065,5.687386274683562,0.0,19.901260185473063,0.0,0.0,0.0,30.21209353831648,6.042418707663295,34.29984296751349,30.02996788797413,27.53770946310235,22.99363728148933,0.0,0.0,4.992404732635669,0.0,18.372596315448668,69.58057091346592,0.0,0.0,4.899909730850478,11.374772549367124,0.0,0.0,30.014862365538068,4.794537184071822,10.114318268765572,28.946764213606848,53.33175439394203,0.0,0.0,0.0,75.81,100.85588755960556,14.908855452837392,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.992404732635669,17.819861230212858,103.49903475972448,0.0,26.546809511619664,11.58437129250486,-5.413165679852186,-1.886787184009406,-8.479329149869823,0.0,-7.017600216784249,0.0,0.125,22.0,0.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,0.0,6.0,3.0,0.0,0.0,0.0,3.0,2.4086,83.45440000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propane,-1.94,-10.50076962,14.56206366,-10.66511967,0.028,0.0,-11.495,3.067,-4.214,720.088242,14448.205274,40.068035,0.0,6.770833333333334,6.770833333333334,3.098958333333333,-3.125,0.385470658774035,44.09700000000002,36.033,44.062600256,20.0,0.0,0.026088795673382,-0.065645441210239,0.065645441210239,0.026088795673382,2.333333333333333,3.0,3.0,-0.156496600937611,-0.250292875165727,-1.016181016667013,-2.491868151777307,-0.955369877646154,-2.348032419968401,-0.524045199201267,-1.147859495381213,1.581285394678159,4.748408577925169,120.39661034611618,9.5,9.5,1.5,4.5,4.5,0.5,0.125,0.125,0.0,0.0,0.0,0.0,0.0,88.55198210197693,0.12,2.0,0.0,32.708899257965264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,0.0,10.96606844936176,0.0,10.96606844936176,0.0,0.0,0.0,0.0,20.076709135920737,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.042777585282494,0.0,0.0,0.0,0.0,0.0,20.076709135920737,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,53.07291666666666,0.0,0.0,0.0,0.0,0.0,0.0,-3.125,-6.197916666666667,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.4163,15.965000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Minoxidil,-1.989,-45.64152744922233,3.170796708283585,-46.22394975315217,7.335442061544014,0.0,-9.305035757138835,-6.134237165427545,-7.719636433248528,8935.43740338976,200341.5618145915,143.23433461347076,0.138380889444048,12.144875204711514,12.144875204711514,0.343587962962963,-3.753910265495087,0.495929642127597,209.25300000000013,194.133,209.1276601,82.0,0.0,0.345633504702722,-0.754003724464924,0.754003724464924,0.345633504702722,1.533333333333333,2.333333333333333,3.0,1.294163449154584e-15,-0.191038069099407,-5.573215216998428e-17,-2.74735175751586,8.638887295370919e-17,-2.758979678578019,1.656534838402807e-16,-1.099048293257003,2.54095903447867,3.013790252373913,827.3947257899706,23.82590893470356,22.144316267963653,7.144316267963653,13.191281798588442,10.9838897475847,3.695035365584866,2.41241157345994,2.41241157345994,1.475741825722849,1.475741825722849,0.852287953196282,0.852287953196282,-1.72,918353.414241281,2.335891486756844,3.7990994713070254,1.8790306939202912,109.39422133381244,21.546596707080315,0.0,11.635725555670057,5.647368313312802,0.0,5.948339280986494,0.0,4.7304076419062255,0.0,0.0,4.983978520947208,19.118774703988137,26.70130493033409,7.413177263833515,25.456120073091444,17.58406483665655,0.0,4.983978520947208,0.0,19.118774703988137,29.33306305093491,11.249671732440586,0.0,0.0,21.06975132420925,17.58406483665655,0.0,0.0,17.977697889579098,0.0,5.20725302477729,34.19711882186056,6.042418707663295,5.647368313312802,0.0,0.0,95.11,71.90881921029865,5.20725302477729,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.983978520947208,20.72571243118522,115.63992138290502,0.0,2.975288643235071,12.144875204711514,-0.92485615079365,-3.887071995464852,-1.317211829176114,-11.245580553980854,-7.468698034769464,0.0,0.555555555555555,15.0,4.0,6.0,0.0,1.0,1.0,0.0,1.0,1.0,5.0,2.0,6.0,3.0,0.0,1.0,1.0,2.0,-0.1303,58.08580000000001,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-aminoacridine,-4.22,-38.78377162036101,1.80855128601066,-39.48718333276794,5.477595242388387,0.0,-9.533788094430983,-7.725261904487143,-8.629574999459063,8892.303360145337,223014.6448791031,151.97913628605534,0.5460119048477671,8.325925925925926,8.325925925925926,0.041061507936507,-0.599086881666246,0.441097731379682,194.23700000000005,184.15699999999995,194.08439832,72.0,0.0,0.156237168859036,-0.398179384632783,0.398179384632783,0.156237168859036,1.066666666666666,1.933333333333333,2.8666666666666663,11.219438605498864,-0.140342435035448,0.502394330445722,-2.257374795247801,0.573119288012223,-2.359944011254936,2.792095592434451,-0.620725841896516,2.559559552706178,2.736126560828332,1063.0091374099566,18.79001054984132,17.394427190999917,7.394427190999916,11.589999272823986,9.065247584249851,4.170820393249937,2.907623792124926,2.907623792124926,1.976722092687432,1.976722092687432,1.3060661446562,1.3060661446562,-2.089999999999999,286128.0432779183,2.951224925186311,2.953088807142451,1.224224482198085,101.52008912708138,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,24.16967483065318,24.16967483065318,16.459834703613154,21.99946988459428,13.78975260601816,27.49323613884568,0.0,4.983978520947208,0.0,0.0,5.719716975726273,48.33934966130636,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,4.983978520947208,0.0,0.0,10.96606844936176,48.33934966130636,2.823684156656401,21.80584986416212,0.0,38.91,54.02673593598992,0.0,0.0,27.52556683988839,0.0,0.0,0.0,0.0,0.0,4.983978520947208,13.78975260601816,78.23938712522046,0.0,4.030370370370369,-0.466054421768706,-0.896499905517761,0.0,-4.24053650163769,0.0,0.0,0.0,0.0,15.0,2.0,2.0,0.0,0.0,0.0,2.0,1.0,3.0,2.0,1.0,2.0,1.0,0.0,0.0,0.0,3.0,2.970200000000001,63.661400000000015,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzo(k)fluoranthene,-8.49,-48.95904056,2.38130261,-49.93251563,0.321,0.0,-9.9793,-7.598,-8.7887,15813.015488,410051.847781,204.803987,0.3914,8.78185941043084,8.78185941043084,0.027026643990929,-0.5760545267489711,0.334328463592157,252.3160000000001,240.22,252.093900384,92.0,0.0,0.06360305629708,-0.061629346961355,0.06360305629708,0.061629346961355,0.5,1.0,1.55,11.25419326008526,-0.092701882763214,0.5443110011245851,-2.230441496514989,0.601794221584386,-2.006929453894735,3.095532192901864,-0.417837662127931,3.113869949611713,2.198742080190333,1472.3186135944825,23.54700538379252,22.0,10.0,14.92820323027551,12.0,6.0,4.5,4.5,3.4375,3.4375,2.59375,2.59375,-2.599999999999998,14432469.601715432,4.195116354118112,3.486521567643158,1.163009148651011,133.70564123751586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,55.88354023997376,0.0,16.44910267404264,16.44910267404264,21.544896857859182,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,43.798702824647165,0.0,0.0,72.50902449195954,0.0,0.0,43.798702824647165,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,99.82296128327874,0.0,0.0,-0.503893717981018,-0.156774376417232,0.0,-5.828959855547157,0.0,0.0,0.0,0.0,20.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,5.640400000000003,85.88400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dicofol,-5.666,-61.39433086058058,4.1277240826380766,-62.04106784768667,1.973196524440215,0.0,-10.95528599334524,-6.8275423691666965,-8.891446202161072,19568.698378752462,609014.215139738,219.9512665899026,0.110615749138754,8.195708914224127,8.195708914224127,0.55313974972705,-2.910339506172839,0.682416196572592,370.4899999999997,361.4179999999999,367.9096033080002,106.0,0.0,0.226587271661456,-0.375839397785358,0.375839397785358,0.226587271661456,0.8,1.15,1.4,12.902843947451302,-0.089322640751745,0.656054764896986,-2.445094623860593,0.8411078541318721,-2.474011137465034,4.391741512610157,-0.8071291711501011,2.650452129364503,3.246441581560311,880.9284005164527,22.63531001146206,18.29807065551,13.077715385602271,13.161513132865707,9.30728361821886,6.7888576928011375,3.556909759899759,6.59407112971777,2.292307248965034,3.468673456431241,1.355026545625193,2.110955491643647,-0.15,1013002.8038431132,7.915795195968679,5.920643642072214,3.037063756855918,154.2603512005961,5.108808191107212,0.0,5.601050810983688,5.223735592762405,0.0,0.0,0.0,0.0,0.0,0.0,82.17437428181576,35.29657781404717,10.045266627482652,10.96606844936176,16.074876640468972,58.00469945116258,1.431199657232634,0.0,0.0,9.39358674651346,0.0,69.511519272183,0.0,0.0,0.0,0.0,0.0,58.00469945116258,10.332543783869616,5.601050810983688,0.0,22.09297143275575,48.33934966130636,10.045266627482652,0.0,0.0,20.23,78.90510601869647,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,70.40196755775696,69.2504757005683,29.71962273592564,0.0,3.545953115814226,-4.530668304358778,0.0,-6.429827692393827,0.0,0.0,0.0,0.142857142857142,20.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,6.0,3.0,0.0,0.0,0.0,2.0,5.599500000000002,86.1928,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Acenapthene,-4.63,-30.80083149,3.13251834,-31.38330266,1.484,0.0,-9.9157,-6.7832,-8.3494,6156.569713,153830.534501,125.553991,0.1309,8.027314814814815,8.027314814814815,0.174074074074073,-2.676388888888888,0.546960776310897,154.21200000000007,144.13199999999998,154.07825032,58.0,0.0,0.062924340240889,-0.061354785719633,0.062924340240889,0.061354785719633,1.0,1.583333333333333,2.166666666666666,10.33954403530409,-0.179688446969524,-1.9244077721655822e-16,-2.385972254277852,0.061869518338125,-2.366483411159447,1.9259055197859,-0.919706802754118,2.570577637539586,2.763792404967697,784.8265146187043,16.773502691896258,16.0,6.0,9.95811855099405,8.5,3.5,2.5,2.5,1.8125,1.8125,1.28125,1.28125,-1.299999999999999,57817.43222354037,1.953779425178055,2.099553890588807,0.672266027186591,85.88682572817423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,34.64520121498234,5.483034224680881,8.224551337021321,13.7075855617022,10.772448428929591,0.0,0.0,0.0,12.74584980265876,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,24.83448854509619,36.25451224597977,0.0,10.772448428929591,0.0,0.0,60.12726503203252,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,79.22882180650038,0.0,0.0,-0.41273148148148,-0.8231481481481471,0.0,-3.473497732426302,-5.352777777777776,0.0,0.0,0.166666666666666,12.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.938400000000001,51.35600000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dialifos,-6.34,-71.56671864478743,1.844136643144411,-72.33318396207824,5.281534412760989,0.0,-10.763531505899776,-8.919359556258835,-9.841397439380469,26149.11085076654,776299.2565171546,254.3150889726836,0.518215272615221,13.279003921012848,13.279003921012848,0.325512566137566,-5.362795711906161,0.379330692609995,393.8539999999999,376.71800000000025,393.0025143340004,126.0,0.0,0.262078245600531,-0.321918383571829,0.321918383571829,0.262078245600531,1.391304347826087,1.9130434782608687,2.347826086956522,11.12219658140094,-0.249073853243908,9.154903486299461e-18,-2.513659907929971,3.083620870027614e-16,-2.58467535180904,1.9137847942794872,-1.055013582964096,2.970156906205622,2.836185696775157,1219.873831286964,31.81747276626628,27.72188140679232,14.005230705666143,17.457430426625542,13.86072009925443,9.798416579428627,3.520558027587197,9.663819665168704,2.318501633634058,6.675407505492132,1.50753087147279,5.021864617056615,-0.43,57861718.76465582,6.380016969790055,8.098713693100702,3.978082075872248,173.0077944337492,9.047494323423637,5.349924452170425,0.0,5.693537600778055,11.814359458703011,0.0,14.48898409899412,0.0,0.0,11.600939890232516,12.08483741532659,48.97720253466976,10.96606844936176,42.41380719813228,41.93946414646104,52.29741783446539,0.0,4.899909730850478,0.0,19.053708686761784,18.950077209206285,35.29657781404717,0.0,0.0,0.0,0.0,0.0,28.67620228712373,41.0142708509302,20.85435041206228,0.0,57.72265704102279,24.16967483065318,0.0,0.0,0.0,55.84,102.1899855656095,9.589074368143644,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,55.75818575718859,140.3513378654441,10.004382042426023,26.232495275888127,-3.712129157218443,-7.362938537554941,-7.087416068279166,-4.053456958222017,0.0,-15.122274462483706,0.0,0.428571428571428,23.0,0.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,6.0,0.0,9.0,10.0,0.0,0.0,0.0,2.0,3.878200000000003,96.57800000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Dibromobenzene",-4.07,-23.0437193,3.80760123,-23.33784402,0.0,0.0,-11.1672,-7.3596,-9.2634,4204.79709,167355.588733,105.186567,0.0895,7.354699074074074,7.354699074074074,0.066782407407407,-0.066782407407407,0.6481408061312921,235.906,231.874,233.867974328,42.0,0.0,0.063499408137729,-0.050838329939602,0.063499408137729,0.050838329939602,1.0,1.25,1.5,12.842267754218485,-0.089316352003121,0.6465538998093361,-2.130058499878841,0.7606015920237841,-1.928909229802191,4.035246083960761,-0.392578936202156,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,6.927922024247863,5.464101615137755,3.877964473009227,3.463961012123931,1.127964473009227,2.713961012123931,0.5639822365046131,1.356980506061965,0.281991118252306,0.6784902530309821,0.179999999999999,416.3143647971509,2.842546746800186,2.64609747530695,1.600119576503101,70.78638033145093,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,24.16967483065318,8.945439031664828,5.483034224680881,5.483034224680881,31.859887795898697,0.0,0.0,0.0,0.0,0.0,33.115113862318005,0.0,0.0,0.0,0.0,0.0,31.859887795898697,0.0,0.0,0.0,5.483034224680881,33.115113862318005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.115113862318005,0.0,0.0,0.0,0.0,0.0,31.859887795898697,5.483034224680881,29.80898148148148,5.958148148148148,0.0,0.0,0.0,0.0,-0.267129629629628,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.2116,41.842000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methazole,-2.82,-49.52681964049684,3.443487221454741,-50.02946188450625,2.339924797425731,0.0,-10.987483080099704,-7.543977234104691,-9.265730157102196,9277.85566588924,256974.0592175178,148.9693105681353,0.114729539017448,12.017065854119426,12.017065854119426,0.138510802469135,-3.103856821792503,0.7798703182372351,261.0639999999999,255.016,259.9755474120001,84.0,0.0,0.442294841417777,-0.311593405283622,0.442294841417777,0.311593405283622,1.375,2.125,2.75,14.422398965785852,-0.243244954573861,0.6561493546455951,-2.170310582853697,0.79477271033754,-2.426139301994048,3.939652806361789,-0.982710916122959,2.691922370006184,2.922819176292795,852.1830336280611,16.980609473082808,13.37510100840996,8.886958900446867,9.979956933183251,6.790945083289972,4.546874029308427,2.621127850015191,3.377056796033646,1.631567588358046,2.295246347081559,0.92873524264303,1.159975191884069,-1.459999999999999,48966.0679104125,5.745268598336624,3.842384487728186,1.678749035456984,107.81776359974516,4.523094936973348,0.0,0.0,0.0,0.0,11.445806220432928,0.0,14.156174015934996,0.0,4.739784383969591,23.20187978046503,18.127256122989884,11.088102568792904,19.84492857067688,12.747646273994668,23.20187978046503,0.0,9.306884031760946,6.975826900282246,0.0,0.0,49.20740333904911,0.0,5.687386274683562,11.445806220432928,0.0,0.0,23.20187978046503,9.306884031760946,6.975826900282246,0.0,8.224551337021321,32.23942542810688,10.045266627482652,5.687386274683562,0.0,57.14,47.25890883212995,9.589074368143644,0.0,14.329517345502271,0.0,0.0,0.0,0.0,0.0,4.523094936973348,31.42643111748635,48.842350941148055,11.385072799438705,23.5443888398981,-0.819522274187451,-2.074732300327538,-1.498700869236583,-1.969444759385234,0.0,-3.103856821792503,0.0,0.111111111111111,16.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,2.0,5.0,0.0,7.0,2.0,0.0,0.0,0.0,2.0,1.435999999999999,59.56600000000002,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Phenylphenol,-3.48,-34.84911408,3.65858283,-35.4681316,1.936,0.0,-10.1346,-6.4761,-8.3053,6994.476899,174209.095021,134.79386,0.0947,7.912286470143613,7.912286470143613,0.426360544217686,-0.6640636810279661,0.696938488685202,170.21100000000007,160.13099999999997,170.07316494,64.0,0.0,0.29309207491753,-0.507966244930922,0.507966244930922,0.29309207491753,0.846153846153846,1.461538461538461,2.076923076923077,10.903000649295157,-0.093501600951739,0.356535694486304,-2.254498899683144,0.444958276495832,-2.042678026899416,2.322511943479485,-0.7509524903359961,2.526725624094346,3.006400779508319,758.4545330792267,17.63531001146206,16.408248290463863,6.408248290463863,10.64484082769038,8.362372435695795,3.454124145231931,2.204124145231931,2.204124145231931,1.352062072615965,1.352062072615965,0.8010310363079821,0.8010310363079821,-1.759999999999999,90962.12246739645,2.382849748977795,3.314910820451842,1.6972013310628191,91.41910633756235,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,42.29693095364306,23.21174039872058,0.0,12.33682700553198,17.44563519663919,0.0,1.431199657232634,0.0,0.0,0.0,0.0,54.38176836896965,0.0,16.876414816677897,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,0.0,12.33682700553198,54.38176836896965,0.0,11.126902983393991,0.0,20.23,71.25818318564754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,76.64564736079616,0.0,0.0,4.092509973125052,-0.8589531368102781,-0.6008177962543041,-5.778386400856636,0.0,0.0,0.0,0.0,13.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,2.0,3.059200000000001,53.54280000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-pyracarbolid,-2.56,-46.56099017523055,3.362112685375153,-47.238155405176265,5.248486826215298,0.0,-10.203824737731944,-6.84171835508837,-8.522779802997048,10390.425622236811,244915.5118504884,158.33937649140472,0.127233026347569,12.967456065759633,12.967456065759633,0.361685090702948,-3.650594647581256,0.8267230371644481,217.2680000000001,202.148,217.11027872,84.0,0.0,0.254456392540617,-0.497729496960871,0.497729496960871,0.254456392540617,1.625,2.4375,3.1875,10.145225340282463,-0.243633544815168,-3.0595093476045226e-17,-2.5847829900332693,-9.508147299589331e-17,-2.55019006866425,6.417980509784648e-16,-1.024856923007374,2.614040782352888,2.8376443895791823,951.0970200846264,24.480609473082808,22.763710176427686,7.763710176427685,13.713937167907478,11.506799626695711,4.059586031195753,2.548811051497315,2.548811051497315,1.53270373298509,1.53270373298509,0.8796968135948761,0.8796968135948761,-1.7699999999999991,1604472.091800379,2.725513227566493,4.835272925372062,2.422989145128394,116.24810738247392,10.046676307088426,5.759164871656176,1.4118420783282,0.0,5.9071797293515065,0.0,4.794537184071822,0.0,0.0,0.0,18.127256122989884,31.682579335281027,15.2826961678751,21.72739966617709,30.133862002583143,11.594566004035068,0.0,0.0,0.0,19.59774191995444,11.868798596204664,41.54436294004192,0.0,0.0,5.309813353288376,5.687386274683562,0.0,0.0,12.466164972267794,9.53140013787187,0.0,38.788361706337525,41.54436294004192,1.4118420783282,0.0,0.0,38.33,79.29565610694772,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.736862953800049,20.60246186471128,119.96447038216114,0.0,12.967456065759633,-0.361685090702948,-2.617802815570672,-3.457155192323844,-4.758182011766291,-7.261333446187119,-6.975767891369895,0.0,0.307692307692307,16.0,1.0,3.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,1.0,3.0,3.0,0.0,0.0,0.0,2.0,2.709500000000001,62.95770000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl vinyl ether,-0.85,-16.67504300847755,5.204936791941795,-16.89858910158657,1.413753698803367,0.0,-10.38191052497875,-5.176937211842345,-7.77941694735696,1323.580536538998,28472.11272590153,55.64788145512096,0.009821473714771,6.8625,6.8625,1.0758101851851851,-3.046875000000001,0.444722906734917,72.10699999999996,64.04299999999999,72.057514876,30.0,0.0,0.103003488444189,-0.502106751521559,0.502106751521559,0.103003488444189,3.0,4.0,4.6,-1.085921352480364e-15,-0.247457981416651,-0.194348052307365,-2.398607223808618,-0.027321974325808,-2.386642977043314,-1.6174385979979638e-16,-1.05611980476254,1.827581905703802,4.628902366845496,210.6741413661228,10.861807319565798,10.408248290463863,2.408248290463863,5.577185821959349,4.908248290463863,0.908248290463863,0.306186217847897,0.306186217847897,0.102062072615965,0.102062072615965,0.025515518153991,0.025515518153991,-0.46,288.75794110120086,0.427219196885822,3.54,3.54,43.49778356968453,4.736862953800049,1.37075855617022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,6.851892117295679,4.11227566851066,18.280151555219643,15.702931403161807,0.0,0.0,0.0,0.0,6.851892117295679,6.558985242916289,12.769171049624344,0.0,0.0,0.0,0.0,0.0,0.0,6.558985242916289,4.736862953800049,0.0,17.817960566657437,12.769171049624344,0.0,0.0,0.0,9.23,26.18004840983631,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,57.610300925925934,0.0,0.0,0.0,0.0,0.0,0.0,-1.110069444444443,-7.166898148148149,0.0,0.5,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,1.1664,21.823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Butyne,-1.24,-11.54766913,6.87789342,-11.80497562,0.8230000000000001,0.0,-10.8071,-3.9293,-7.3682,898.038882,20716.519705,46.216237,0.0025,6.788194444444445,6.788194444444445,1.479513888888889,-2.762847222222222,0.362197821938447,54.09200000000001,48.044,54.046950192,22.0,0.0,0.123824580555119,-0.120119860594399,0.123824580555119,0.120119860594399,3.0,4.0,4.25,-3.845409237434837e-16,-0.247455635899299,-0.058783515325456,-2.336431906163161,-3.5016098757525856e-17,-2.223300825512135,7.960897420583101e-18,-1.04778265348763,1.613308435568507,4.511166029584446,166.41240019043727,8.414213562373096,8.0,2.0,4.310660171779822,3.75,0.75,0.25,0.25,0.0625,0.0625,0.0,0.0,-0.44,75.82549647171983,0.318406847759629,2.56,1.56,35.26312576388552,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,6.851892117295679,0.0,13.226717682180478,0.0,8.224551337021321,0.0,0.0,0.0,0.0,13.22481701862506,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,21.44936835564637,0.0,0.0,0.0,0.0,0.0,13.22481701862506,0.0,0.0,0.0,0.0,0.0,6.399401534821945,5.920434318855644,0.0,0.0,8.224551337021321,39.69479166666667,0.0,0.0,0.0,0.0,1.649305555555555,0.0,-1.08125,-2.762847222222222,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.029599999999999,19.124,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-methoxypteridine,-1.11,-33.81446749,1.30181642,-34.25131084,3.611,0.0,-10.0594,-8.7576,-9.4085,4642.720079,110817.950179,105.821509,0.7255,7.323261526832955,7.323261526832955,0.157175925925925,-2.766637022864701,0.60802041516129,162.15200000000007,156.104,162.054160812,60.0,0.0,0.244647470980917,-0.479322403175833,0.479322403175833,0.244647470980917,1.333333333333333,2.25,3.166666666666666,12.344260099145972,-0.243071933009535,0.272487367723982,-2.211198748454445,0.288698060982737,-2.2701440259274293,3.060838369301668,-0.942718352547198,2.182844618941919,2.679151366527022,614.8876822362834,13.499635521070491,11.697102672463696,5.697102672463695,8.25983881233692,5.947102672463695,2.947102672463695,1.850248625774344,1.850248625774344,1.198009706367205,1.198009706367205,0.7251025769115761,0.7251025769115761,-1.78,7247.044134887171,2.9298571334145382,2.689337150612738,0.9516022353673772,76.89996991992855,4.736862953800049,7.674130270136447,11.16387793838399,5.879988336435371,0.0,0.0,0.0,14.951935562841626,4.983978520947208,0.0,0.0,0.0,12.345790421629522,13.891745239733687,12.961414290821368,11.16387793838399,0.0,19.93591408378884,0.0,0.0,7.037952458882589,18.64916213559575,0.0,5.879988336435371,4.736862953800049,0.0,5.879988336435371,0.0,26.97386654267142,0.0,0.0,8.224551337021321,18.64916213559575,0.0,11.16387793838399,0.0,60.790000000000006,31.56710293091372,0.0,0.0,11.16387793838399,0.0,0.0,0.0,0.0,0.0,24.67277703758888,8.224551337021321,47.3766228505291,0.0,14.309262566137566,0.0,-0.320949074074073,-0.452777777777777,0.0,-1.395521541950112,0.0,-2.766637022864701,0.142857142857142,12.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,0.0,5.0,2.0,0.0,0.0,0.0,2.0,0.428399999999999,41.68000000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-3-heptanol,-1.6,-30.391185666038385,11.80165282763818,-30.79485290847567,2.022434984556947,0.0,-10.804939814681369,0.996712579648619,-4.9041251449638175,4825.604566434348,100601.44192384832,102.63965112177672,0.0,7.867708333333333,7.867708333333333,3.739829931972789,-4.483333333333334,0.6189519529723381,130.23099999999994,112.08699999999996,130.135765196,56.0,0.0,0.210840233995433,-0.390194521934178,0.390194521934178,0.210840233995433,1.777777777777777,2.777777777777777,3.333333333333333,-6.599027713094869e-16,-0.249201172366971,-2.037358391402357e-16,-2.724606656349988,-0.05937582662874,-2.680581821504892,-3.2147197176639053e-16,-1.160327305515444,2.335524844466943,7.254749724221766,535.0355522427618,22.707106781186543,22.408248290463863,4.408248290463863,11.31066017177982,10.862372435695796,1.9541241452319311,1.181186217847897,1.181186217847897,0.477062072615965,0.477062072615965,0.150515518153991,0.150515518153991,-0.04,81416.39607811763,0.842412434918245,3.886985048628248,4.462512562814072,83.46421884194966,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.44963403725012,19.59774191995444,23.302895454893736,5.601050810983688,28.411703646000948,0.0,1.431199657232634,0.0,0.0,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,69.35027141209832,0.0,0.0,0.0,0.0,20.23,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,133.42046130952383,0.0,0.0,3.739829931972789,-4.430208333333333,0.0,0.0,-17.222100340136063,-12.007982568027217,0.0,1.0,9.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,8.0,0.0,0.0,0.0,0.0,2.3376,40.439800000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Dichlorobenzene",-3.27,-23.98683824,4.14527061,-24.27942571,0.0,0.0,-10.8654,-6.7201,-8.7928,3329.593446,103733.897316,91.977782,0.0582,7.215185185185185,7.215185185185185,0.199629629629628,-0.303086419753086,0.5285863388321961,147.00400000000002,142.97199999999998,145.969005488,42.0,0.0,0.063893322112419,-0.084342697781794,0.084342697781794,0.063893322112419,1.0,1.25,1.5,12.823408826093525,-0.089317479947688,0.637641312289686,-2.123395010733928,0.7226441475677701,-1.9227597936194232,4.052937981283646,-0.388195236532675,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,5.267786838055363,5.464101615137755,3.877964473009227,2.633893419027681,1.127964473009227,1.883893419027681,0.5639822365046131,0.94194670951384,0.281991118252306,0.47097335475692,-0.2,416.3143647971509,2.590290146509623,2.381840899625155,1.391420241566014,63.65781757393157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,24.16967483065318,10.045266627482652,5.483034224680881,5.483034224680881,23.20187978046503,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,5.483034224680881,24.16967483065318,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,28.86074074074073,10.973086419753084,0.0,-0.399259259259258,0.0,0.0,-1.212345679012344,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.993400000000001,36.46200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Ethanoyloxymethylphenytoin,-4.47,-68.89249368150318,3.69496725347696,-69.86779418296734,6.837716921663722,0.0,-11.048886190169505,-7.353896923114112,-9.20141922179996,20383.5432032163,492086.4718904019,222.93394784942183,0.137642642530436,14.05049839380196,14.05049839380196,0.487933673469388,-3.998642998866215,0.6893152099476051,324.33599999999973,308.208,324.11100699200045,122.0,0.0,0.327866399290538,-0.443798560258939,0.443798560258939,0.327866399290538,1.208333333333333,1.75,2.25,11.282955509410474,-0.243614725952165,0.328366144687056,-2.41313243572339,0.419259812592184,-2.5663563772399502,2.183615984295462,-0.931180590469316,3.044081033563635,2.569902616147921,1362.156208072563,31.02206135741019,27.52742035285537,11.52742035285537,18.076756257280778,14.085868310409513,6.138654714909553,4.226157186467224,4.226157186467224,2.920470387531932,2.920470387531932,1.97003205547674,1.97003205547674,-3.149999999999998,159332985.05068442,5.443083983045373,6.1555359796129,2.516857685832489,161.1177108767843,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,60.42418707663295,11.126902983393991,10.96416778580634,16.44910267404264,41.09369492689703,17.907599529641427,0.0,10.209723084138854,0.0,12.390817369679024,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,38.54017344324298,60.42418707663295,1.4118420783282,0.0,0.0,75.71,118.74215006938914,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,21.9732204208815,130.869942617007,0.0,38.57811183018253,-0.487933673469388,-6.102542950050389,-4.328100219018329,-13.68033619257059,0.0,-7.599141412080853,0.0,0.166666666666666,24.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,5.0,0.0,1.0,1.0,3.0,2.002599999999999,85.67470000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-3-methylindole,-2.42,-26.79159117,3.5461196,-27.27829463,2.685,0.0,-9.6353,-6.0892,-7.8623,4387.52863,106713.415472,105.879213,0.0794,7.735740740740741,7.735740740740741,0.28611111111111,-2.722363945578231,0.564968455361961,131.178,122.10599999999998,131.073499288,50.0,0.0,0.165936414763008,-0.360900896206541,0.360900896206541,0.165936414763008,1.6,2.5,3.4,10.229660106194952,-0.243497122965835,1.6454033441798958e-17,-2.213473701378708,1.0887749248690512e-16,-2.093049397606866,1.908401723147488,-0.944646671947304,2.566086299165594,3.143355612967425,681.7709410131258,14.696152422706632,13.947213595499958,4.947213595499958,8.586110083065904,7.144427190999917,2.6972135954999583,1.822213595499957,1.822213595499957,1.197213595499958,1.197213595499958,0.738361046343716,0.738361046343716,-1.24,12324.912494892347,1.498862798405172,1.872915765278528,0.6372736985192831,72.38996132039173,4.977003270229252,0.0,1.4118420783282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.45776231665597,21.18809581140648,6.853792780851101,12.37791052768996,10.902924932081056,0.0,4.977003270229252,0.0,6.851892117295679,0.0,35.90602153316493,0.0,0.0,0.0,0.0,0.0,0.0,4.977003270229252,0.0,6.851892117295679,16.529519941058755,30.34257004146794,1.4118420783282,10.902924932081056,0.0,15.79,42.757913650460615,0.0,0.0,10.902924932081056,4.977003270229252,0.0,0.0,0.0,0.0,0.0,12.37791052768996,67.81961687452758,0.0,0.425486111111111,-0.28611111111111,-0.813310185185184,0.0,-2.189058484504912,-0.650925925925925,-2.722363945578231,0.0,0.111111111111111,10.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,2.0,2.47632,43.03570000000002,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-methoxypteridine,-1.11,-33.81534477460013,1.098383548278789,-34.252771416169885,1.979338213953263,0.0,-10.047988043254334,-8.949611444535249,-9.498807429635685,4642.250520914549,110830.87536482669,105.80788815086946,0.8365269867538381,7.517685185185185,7.517685185185185,0.088989040060468,-2.743349631519274,0.60802041516129,162.15200000000004,156.10399999999998,162.054160812,60.0,0.0,0.317751644882225,-0.466732848461218,0.466732848461218,0.317751644882225,1.416666666666666,2.333333333333333,3.25,12.365136624086285,-0.243071949205421,0.284957986884221,-2.196819981265669,0.306278860669478,-2.272017004507498,3.034282603937611,-0.9429659767227372,2.184551611053821,2.581038130704066,614.8876822362834,13.499635521070491,11.697102672463696,5.697102672463695,8.25983881233692,5.947102672463695,2.947102672463695,1.839473646075906,1.839473646075906,1.141591180210003,1.141591180210003,0.676765285528203,0.676765285528203,-1.78,7283.295071253438,2.92985713341454,2.68933715061274,1.048054604102645,76.89996991992855,4.736862953800049,5.516700717616262,5.647177220767728,0.0,0.0,6.010464839586836,0.0,14.951935562841626,4.983978520947208,0.0,0.0,0.0,12.345790421629522,21.43539900671867,12.961414290821368,11.16387793838399,0.0,19.93591408378884,0.0,0.0,7.037952458882589,18.51868563244428,0.0,6.010464839586836,4.736862953800049,0.0,6.010464839586836,0.0,26.97386654267142,0.0,0.0,8.224551337021321,18.51868563244428,0.0,11.16387793838399,0.0,60.790000000000006,31.56710293091371,0.0,0.0,11.16387793838399,0.0,0.0,0.0,0.0,0.0,24.67277703758888,8.224551337021321,47.19595076688083,0.0,14.345689720332576,0.0,-0.246164965986394,0.0,-0.542656840513983,-1.25946904919375,0.0,-2.743349631519274,0.142857142857142,12.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,0.0,5.0,2.0,0.0,0.0,0.0,2.0,0.428399999999999,41.68000000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dioxacarb,-1.57,-49.41621937863631,4.46870702992154,-49.99409776578136,4.269603928914565,0.0,-10.998023340388752,-6.529364248859819,-8.763697168435577,9092.285512676364,210316.6802685217,145.50866036219713,0.054906747622587,11.957579443814565,11.957579443814565,0.6075512566137561,-3.295215655706727,0.824013485486342,223.2280000000001,210.124,223.084457896,86.0,0.0,0.411851282638775,-0.409864612410882,0.411851282638775,0.409864612410882,1.75,2.5,3.25,10.993160431169745,-0.244084706148372,-2.1095415216743093e-17,-2.346441578158907,-3.0814879110195774e-33,-2.57148558289848,0.655339064557205,-0.945477857905522,2.713014763519568,2.6903777264609383,838.3876545546251,22.74012249707665,20.580206757355413,7.580206757355411,12.855495360961536,10.323296207623438,3.8760826121234793,2.379602904920403,2.379602904920403,1.467000778046736,1.467000778046736,0.8886980919980171,0.8886980919980171,-1.589999999999999,703850.9851736993,3.210547273722721,4.957769500353003,2.316361126447892,111.62497564454308,19.520402214688524,5.749511833283905,7.677920446865098,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,18.127256122989884,6.042418707663295,11.088102568792904,31.01824898306155,36.866070797842816,6.093240070938415,0.0,5.309813353288376,0.0,6.266078368536897,20.093797386114822,29.733126322350174,0.0,5.749511833283905,10.046676307088426,4.794537184071822,5.749511833283905,0.0,26.18703745705324,9.473725907600098,0.0,28.27863253427653,24.16967483065318,1.4118420783282,0.0,0.0,56.790000000000006,73.2455673345126,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.210588861400147,17.86094475237084,111.20996417548496,0.0,11.957579443814565,-0.6075512566137561,-1.124035336356764,-1.188888888888888,-4.141080916162762,-5.157267455593348,-9.782053099017386,0.0,0.363636363636363,16.0,1.0,5.0,0.0,1.0,1.0,1.0,0.0,1.0,4.0,1.0,5.0,3.0,0.0,1.0,1.0,2.0,1.4502000000000002,56.17070000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-isocarbamid,-2.15,-41.78637658849897,4.538283890617009,-42.281031235331,4.667511999001159,0.0,-10.685906622095317,-6.147643634068998,-8.416761287927642,6900.496838592631,150103.1444552468,123.61360630333697,0.029844639381941,12.388092403628116,12.388092403628116,0.587524801587301,-4.13977702191988,0.652864919138885,185.2270000000001,170.10699999999997,185.11642672,74.0,0.0,0.325161890619644,-0.337315009772522,0.337315009772522,0.325161890619644,2.230769230769231,3.0,3.538461538461538,5.40602552310912e-16,-0.244872130187591,-2.2476776931334723e-16,-2.634728010483945,-1.5921284356352032e-16,-2.7394009372855592,9.685670698095813e-18,-1.123441708766879,2.595632148622967,3.533923240469015,655.1776029874484,22.886751345948127,21.1581373674276,6.1581373674276,12.008759813876276,10.367923065713631,2.9734958747137163,1.834575562670027,1.834575562670027,0.9592714753775512,0.9592714753775512,0.5040082009889051,0.5040082009889051,-1.26,238673.5673301791,1.893886087753815,4.112564658547651,2.606873249962823,98.66128767957738,10.619626706576751,0.0,2.823684156656401,0.0,0.0,12.062229024676144,0.0,14.48898409899412,0.0,0.0,13.70378423459136,5.893957685363079,31.827406058479813,5.483034224680881,30.23261975501289,12.062229024676144,0.0,15.51953643742723,5.893957685363079,13.70378423459136,19.49057905294784,0.0,0.0,0.0,10.619626706576751,9.589074368143644,0.0,0.0,36.45271780847445,0.0,5.893957685363079,31.52364546480421,0.0,2.823684156656401,0.0,0.0,61.440000000000005,66.67008643500564,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.64354538686926,111.158224914966,0.0,23.6405468159486,-1.611622023809524,0.0,-4.097652943121694,-4.254492630385488,0.0,-19.00167080026456,0.0,0.75,13.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,2.0,5.0,4.0,0.0,1.0,1.0,1.0,0.3772,48.34140000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
-Acetonitrile,0.26,-8.69859412,6.13633121,-8.87707879,4.6370000000000005,0.0,-11.6563,-5.52,-8.5881,372.581407,8603.223584,29.216636,0.0052,7.590277777777778,7.590277777777778,1.104166666666666,-2.402777777777777,0.386980579869077,41.053,38.029,41.026549096,16.0,0.0,0.058714823771249,-0.198658425926523,0.198658425926523,0.058714823771249,2.666666666666666,3.0,3.0,3.220695581429516e-16,-0.243415618176734,-3.469446951953613e-18,-2.003127219471686,0.0,-1.95075106741771,1.0791367799356519e-16,-0.928750500773618,1.351644115153392,3.55273435451576,75.77443751081735,5.207106781186548,4.447213595499958,1.447213595499957,2.560660171779821,1.9736067977499792,0.473606797749978,0.111803398874989,0.111803398874989,0.0,0.0,0.0,0.0,-0.51,12.16479703638053,0.274207419606053,1.490000000000001,1.489999999999999,23.71168432419831,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,0.0,0.0,0.0,10.96416778580634,6.069221312792274,4.11227566851066,0.0,5.261891554738487,0.0,0.0,6.851892117295679,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,0.0,0.0,11.33111286753076,10.96416778580634,0.0,0.0,0.0,0.0,23.79,6.851892117295679,0.0,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,0.0,9.374167223249149,18.45833333333333,0.0,0.0,7.590277777777778,0.0,0.0,1.104166666666666,0.0,-2.402777777777777,0.0,0.5,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.52988,11.287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fenoxycarb,-4.7,-65.31725087347982,3.7744168079802862,-66.21457588445412,3.909087659281659,0.0,-10.074618071663172,-6.300197343469419,-8.187375718345102,18752.41253886381,441714.5910546217,213.037649303722,0.104932293026673,12.079644215175176,12.079644215175176,0.783312849621545,-3.943812914331548,0.7938096615427631,301.34199999999964,282.19,301.1314080880005,116.0,0.0,0.406734524982305,-0.491755565698328,0.491755565698328,0.406734524982305,1.181818181818181,1.863636363636363,2.590909090909091,10.825912305920108,-0.247545279084216,6.819939779705573e-17,-2.492135476813696,2.2176156226695983e-16,-2.704936719029339,0.638002435671823,-1.053603588615526,2.852338837380837,2.513127952669709,1316.725210012542,32.204224112214405,29.58020675735541,10.580206757355407,18.31296137205603,14.823296207623438,5.376082612123479,3.112197115693991,3.112197115693991,1.7445770602509771,1.7445770602509771,0.99204329948147,0.99204329948147,-2.689999999999999,150013341.7082541,4.189410093769004,8.564424589846865,5.360105689123467,156.1177240051432,19.520402214688524,23.807520742768,1.4118420783282,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,18.127256122989884,43.10640436327545,4.11227566851066,33.617223269785526,45.09062213486416,6.093240070938415,0.0,5.309813353288376,0.0,6.851892117295679,19.61483017014852,54.38176836896965,0.0,17.248535499851716,14.783539260888476,4.794537184071822,17.248535499851716,0.0,25.70807024108694,4.736862953800049,0.0,31.52554612835964,54.38176836896965,1.4118420783282,0.0,0.0,56.790000000000006,109.5000795804924,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,35.55922199699226,159.48269438535326,0.0,12.079644215175176,-0.9276798492420372,0.0,-3.119137753376327,-8.916403074659437,-2.300441789872499,-15.132009466711448,0.0,0.235294117647058,22.0,1.0,5.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,1.0,5.0,8.0,0.0,0.0,0.0,2.0,3.603800000000002,83.47770000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-acetyl sulfisoxazole,-3.59,-59.70874946658004,2.800354492036816,-60.47457133600263,9.5209795965164,0.0,-10.020317874891404,-7.219952976140616,-8.620148372885657,16220.069031846682,410357.126576651,198.6303623763432,0.212582216426901,13.438920068027208,13.438920068027208,0.259332716812876,-3.633259400982616,0.8735466389751141,293.34799999999973,278.228,293.08341234000045,106.0,0.0,0.248896068205201,-0.398727737343383,0.398727737343383,0.248896068205201,1.5,2.3,2.9,11.210148738257676,-0.246046872600449,5.45763676634155e-17,-2.319411016476973,9.572187311102243e-17,-2.4131266207987743,1.736209057757057,-0.956090932771848,3.113577634025979,2.96971160851633,1154.958209484396,27.41976706183824,24.47463394835533,10.291130529283052,15.634657471562504,12.183041856032403,5.895344660499796,3.23775066559481,4.509459378730491,1.972289659116761,3.188945425520496,1.135943809776817,2.021037274092092,-2.149999999999999,12003651.309354996,4.423038145087919,5.457679637968214,2.573991980396525,139.8751482823982,10.242811912699622,0.0,13.809291216550792,11.791361931212514,0.0,0.0,4.794537184071822,4.208898492164469,4.305215991296234,0.0,5.156663257125445,37.87345906524454,30.43955688920821,16.072445695047115,34.17007600007889,28.464355265790463,0.0,5.156663257125445,0.0,25.45115982740481,10.024932967022508,35.42705431719864,0.0,0.0,10.024932967022508,11.57156847654457,0.0,0.0,15.272741478641418,15.780144243966213,13.70378423459136,35.929132834054,33.5882532431443,2.823684156656401,0.0,0.0,89.43,89.3425694103939,9.00343567623629,0.0,10.024932967022508,0.0,0.0,0.0,0.0,0.0,9.679758194098794,20.64354538686926,131.5284048183859,0.0,11.626747291509192,3.098979238287499,-3.604149761482237,-3.446987801293356,-4.424820431258922,0.0,-10.267199714692277,-3.372084750566895,0.23076923076923,20.0,2.0,6.0,0.0,0.0,0.0,1.0,1.0,2.0,5.0,1.0,7.0,7.0,0.0,0.0,0.0,2.0,1.94934,76.39980000000003,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,1,1,2-Tetrachloroethane",-2.18,-23.49723316,5.21060737,-23.56099612,1.6880000000000002,0.0,-11.7607,-6.5501000000000005,-9.1554,2672.360144,100755.09923,78.31844,0.0181,6.619598765432099,6.619598765432099,2.047067901234567,-2.293981481481481,0.487137708066591,167.85000000000002,165.834,165.891060784,38.0,0.0,0.203436390743114,-0.122062738474619,0.203436390743114,0.122062738474619,1.5,1.666666666666666,1.666666666666666,35.45199999999999,-0.163748676958507,2.8094683643202025e-18,-2.24020128070751,0.6885,-2.307751906705041,5.852,-0.677992321071441,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,4.511857892036909,5.535573676110726,3.25,2.005928946018454,2.517786838055363,0.592250187294941,3.06246484759911,0.107142857142857,0.964285714285714,0.0,0.0,1.16,21.30605883387173,4.080319108035371,2.463200692041524,5.16,59.127199050088485,0.0,0.0,0.0,3.792535935529771,0.0,0.0,0.0,0.0,0.0,11.600939890232516,34.802819670697545,0.0,2.74151711234044,5.832106723373709,2.74151711234044,46.40375956093006,0.0,0.0,0.0,3.792535935529771,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,9.62464265890348,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,9.62464265890348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.14527667327051,11.19212962962963,20.04629629629629,0.0,0.0,0.0,-2.293981481481481,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.5954,31.01,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Butanol,0.0,-17.729267874220834,12.410052648074782,-17.94327131998423,2.235234097074943,0.0,-11.091821684009895,1.318227901867741,-4.886796891071078,1460.0662367203213,29902.11486184659,56.32054708431872,0.0,7.098958333333334,7.098958333333334,3.35625,-3.479166666666667,0.5128217987135141,74.12299999999995,64.04299999999999,74.07316494,32.0,0.0,0.210036533002202,-0.39637675206921,0.39637675206921,0.210036533002202,2.4,3.4,4.0,-0.060794576170803,-0.247603667861871,-0.75773201677696,-2.575671554088201,-0.7511319423313301,-2.51635024556812,-0.411620576441844,-1.1418534413912331,2.011967158115842,5.37946401332549,228.06711246966344,12.707106781186548,12.408248290463863,2.408248290463863,6.310660171779822,5.862372435695795,0.9541241452319312,0.352062072615965,0.352062072615965,0.113531036307982,0.113531036307982,0.025515518153991,0.025515518153991,-0.04,657.9132607038805,0.399117905435915,3.96,3.96,46.76468638302077,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,6.372924901329379,16.154295136107827,2.74151711234044,17.44563519663919,0.0,1.431199657232634,0.0,0.0,19.59774191995444,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,31.934568925486413,0.0,0.0,0.0,0.0,20.23,26.156727162870727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,68.75958333333334,0.0,0.0,3.402291666666666,0.0,0.0,0.0,-6.946875,-6.715000000000001,0.0,1.0,5.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,4.0,0.0,0.0,0.0,0.0,0.778799999999999,21.9938,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Siduron,-4.11,-50.15744493986682,4.065664440566461,-50.90667121968603,6.292599363866354,0.0,-10.15489227911723,-6.089215813241571,-8.1220540461794,13056.795274838209,298130.928223152,175.34974433080475,0.065023162648314,13.094347600151163,13.094347600151163,0.6032884542705971,-4.464715017951626,0.8059405879765421,232.3270000000001,212.167,232.15756326,92.0,0.0,0.31896029750016,-0.334870135254451,0.334870135254451,0.31896029750016,1.529411764705882,2.294117647058823,3.058823529411764,-1.1309490189087493e-15,-0.244704926167263,-1.8809178128711247e-16,-2.819991152455854,-1.0870531374596559e-16,-2.831411445190417,1.3537204648100199e-16,-1.158797132347255,2.766328712337475,2.9341706809966,1102.018917721766,29.69615242270664,28.30267548146378,8.30267548146378,16.15747728811182,14.242978527231765,4.348551336231848,2.703394579084993,2.703394579084993,1.56940238785498,1.56940238785498,0.905344740386254,0.905344740386254,-1.509999999999999,18320399.183474656,2.442533123608122,5.709781035948846,3.478993291317558,130.82187861623336,10.619626706576751,0.0,2.823684156656401,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,37.72499804294432,30.724644903348427,28.154381417075843,8.224551337021321,32.29187535179218,11.718500787021634,0.0,5.309813353288376,5.893957685363079,38.36148419096284,5.309813353288376,30.21209353831648,0.0,0.0,10.619626706576751,10.481923458755384,0.0,0.0,12.049006980687718,0.0,5.893957685363079,57.017245733677214,30.21209353831648,2.823684156656401,0.0,0.0,41.13,96.8056629082408,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.49733816772036,158.93275055741483,0.0,13.094347600151163,-1.653888416477702,-1.237004427542621,-4.426942502309568,-12.194408887802645,-16.90237112696574,-4.195816129801071,0.0,0.5,17.0,2.0,3.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,2.0,3.0,3.0,1.0,0.0,1.0,2.0,3.386800000000001,70.01640000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"1,3,5-Trichlorobenzene",-4.48,-28.03473981,4.19738262,-28.3142275,0.0,0.0,-11.2606,-7.0632,-9.1619,4351.873549,144724.400518,104.546165,0.0754,7.259876543209877,7.259876543209877,0.124074074074073,-0.22432098765432,0.5730891206161021,181.449,178.42499999999998,179.930033136,48.0,0.0,0.065420452024773,-0.084233321044282,0.084233321044282,0.065420452024773,0.8888888888888881,1.111111111111111,1.333333333333333,13.661876550327523,-0.082905708219522,0.645951788687639,-2.106520313369277,0.963763880726147,-1.891597810144159,4.789890686798136,-0.3340615606785,2.081571823985754,3.603567451474547,232.30309024251744,9.464101615137755,7.133893419027682,6.4016802570830444,5.464101615137755,3.566946709513841,3.2008401285415222,1.31694670951384,2.4508401285415222,0.65847335475692,1.2254200642707611,0.382808105949888,1.094852889278237,0.089999999999999,416.3143647971509,4.070130411491974,2.782200281730418,2.052723740679395,72.55611330064539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,18.127256122989884,15.067899941223978,4.11227566851066,4.11227566851066,34.802819670697545,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,4.11227566851066,18.127256122989884,15.067899941223978,0.0,0.0,0.0,0.0,0.0,0.0,33.19515606421386,0.0,0.0,0.0,0.0,0.0,0.0,38.91509533920821,21.779629629629632,16.598888888888887,0.0,-0.37222222222222,0.0,0.0,-0.6729629629629611,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,3.6468,41.47200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Furfural,-0.1,-20.84066552,3.12597327,-21.10210995,5.712,0.0,-11.3035,-8.1776,-9.7405,1618.335837,39160.072106,63.114587,0.1437,10.31800925925926,10.31800925925926,0.457777777777777,-1.178703703703703,0.489695019335388,96.08499999999997,92.05299999999998,96.021129368,36.0,0.0,0.184800866495869,-0.461564813401662,0.461564813401662,0.184800866495869,2.1428571428571432,3.0,3.285714285714285,11.997007240533,-0.09128019866714,0.30423475981813,-1.890594044742015,0.409537847124423,-1.918433450648144,2.351368211964736,-0.406012528592099,2.16535588199899,3.294579812854018,303.6762166380794,8.593858127134677,7.316496580927726,3.3164965809277263,5.036581260209187,3.612372435695794,1.612372435695794,0.885310363079828,0.885310363079828,0.472852884514564,0.472852884514564,0.230691960411273,0.230691960411273,-1.05,283.66162054186776,1.472587813439054,1.5989312147404382,0.6815770736917051,46.37207859868544,4.417150937053347,2.74151711234044,12.022459581205684,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,12.08483741532659,0.0,8.980731747181183,14.694722345806047,6.262212162331241,0.0,0.0,0.0,0.0,0.0,24.08429946904177,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,0.0,0.0,16.03781882762714,22.74120298722068,0.0,0.0,0.0,30.21,30.346511631373016,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.417150937053347,5.483034224680881,31.73458333333333,0.0,10.31800925925926,0.0,0.0,-0.5416666666666661,-0.948518518518518,-1.729074074074073,0.0,0.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,0.0,2.0,1.0,0.0,0.0,0.0,1.0,1.092099999999999,24.0955,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methylbutan-1-ol,-0.51,-20.89410590096836,11.99113439525658,-21.155509606816008,2.142248073234684,0.0,-11.0077806403301,0.983296991655964,-5.012272524080166,2119.704111594439,43703.43855912897,67.92808620214129,0.0,7.481875,7.481875,3.427291666666666,-3.780208333333333,0.5340885234757721,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.210036768112456,-0.39636607867451,0.39636607867451,0.210036768112456,2.333333333333333,3.166666666666666,3.666666666666666,-0.06071076143066,-0.244802199093613,-0.6309514464645191,-2.650936803306989,-0.616019997709622,-2.592636255514612,-0.298966739631955,-1.155799796972088,2.118114228899472,6.097170244273177,284.5700807782033,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.602062072615965,0.602062072615965,0.176031036307982,0.176031036307982,0.051031036307982,0.051031036307982,-0.04,2185.893884224255,0.509750800996795,3.161612903225806,3.96,55.93956949775302,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.266882586692455,18.895812248448262,2.74151711234044,20.18715230897963,0.0,1.431199657232634,0.0,5.893957685363079,20.076709135920737,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,35.15505325379316,0.0,0.0,0.0,0.0,20.23,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.73083333333332,0.0,0.0,3.427291666666666,0.0,-3.780208333333333,0.0,-3.765625000000001,-10.862291666666668,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.0248,26.54079999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-piperonal,-1.63,-32.371327744786925,2.515253911741211,-32.7674615989924,5.232733117944111,0.0,-10.632344193199948,-8.11710672204327,-9.374725457621608,3877.9648972225095,94252.96909729009,96.94460882772212,0.236974542378392,10.95368291761149,10.95368291761149,0.393518518518518,-2.537627551020408,0.564562480208962,150.13300000000004,144.08499999999998,150.031694052,56.0,0.0,0.230800683604823,-0.453595044356628,0.453595044356628,0.230800683604823,1.636363636363636,2.454545454545454,3.272727272727273,12.01091875481059,-0.163998543183727,0.353216807759383,-2.171772009407016,0.490214165994308,-2.317059674830995,2.871384504338029,-0.8111510649000251,2.510627140784054,2.741381656456005,526.7271807131046,12.955665446700475,11.22474487139159,5.224744871391589,7.743688041395737,5.770620726159658,2.770620726159658,1.797767841645093,1.797767841645093,1.135310363079829,1.135310363079829,0.676504033027239,0.676504033027239,-1.509999999999999,5317.508284180627,2.515592444251088,2.268477910803053,0.9413982911076992,71.97389175482535,9.473725907600098,10.3744878308419,11.49902366656781,6.745045584503197,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,18.127256122989884,5.563451491696996,4.11227566851066,22.49281442869324,6.262212162331241,0.0,0.0,0.0,0.0,6.745045584503197,23.69070761468688,0.0,11.49902366656781,9.473725907600098,0.0,11.49902366656781,0.0,13.007257746834435,0.0,0.0,18.582540012790137,18.127256122989884,0.0,0.0,0.0,35.53,48.19698902808913,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,8.224551337021321,53.04745275888133,0.0,10.95368291761149,0.0,-0.601805555555555,-0.8179629629629621,-1.8283333333333327,-1.298739606953892,-2.537627551020408,0.0,0.125,11.0,0.0,3.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,1.2278,37.95250000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylpropene,-2.33,-12.6141681,5.31731244,-12.83886738,0.896,0.0,-10.449,-5.1317,-7.7904,1073.878153,23297.835137,50.813169,0.0089,6.750578703703704,6.750578703703704,1.087962962962962,-2.884837962962963,0.369511069442764,56.10800000000002,48.044,56.062600256,24.0,0.0,0.053707065588845,-0.100419848615462,0.100419848615462,0.053707065588845,2.25,3.0,3.0,-4.7924700762594075e-16,-0.244322203247326,-0.042733548917237,-2.35613411614629,-5.709233184738445e-17,-2.204269878789882,-2.221711296096345e-16,-0.986533065465116,1.4942701542178751,5.130888312662567,172.0838499786226,10.154700538379252,10.0,2.0,5.065384140902211,4.75,0.75,0.375,0.375,0.0,0.0,0.0,0.0,-0.26,131.49577357117306,0.243424431891084,1.104963503649635,14.095029585798825,38.38423834017763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,5.573104530069267,13.70378423459136,8.224551337021321,2.74151711234044,10.96606844936176,0.0,0.0,0.0,0.0,13.70378423459136,0.0,12.104143492071136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.66985268395312,12.104143492071136,0.0,0.0,0.0,0.0,25.80792772666249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,53.848379629629626,0.0,0.0,0.0,-1.087962962962962,0.0,0.0,0.0,-6.927083333333333,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.5824,20.488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzaldehyde,-1.19,-22.07644808,2.97260964,-22.44211997,4.942,0.0,-11.0856,-8.1129,-9.5993,2553.726857,62774.220641,80.898598,0.1784,10.701557067271352,10.701557067271352,0.564814814814814,-1.275925925925926,0.495636268136568,106.12399999999997,100.07599999999998,106.041864812,40.0,0.0,0.149548028830363,-0.297896411650496,0.297896411650496,0.149548028830363,1.5,2.125,2.625,10.968086732536698,-0.093500012821163,0.004789701191915,-2.167059917680901,0.091349009450304,-2.062911260336275,2.058668979198659,-0.43499649472297,2.112066060343762,3.682463305848331,384.126426236108,11.04145188432738,9.908248290463863,3.908248290463863,6.374785217660715,4.9541241452319325,1.9541241452319311,1.102062072615965,1.102062072615965,0.602062072615965,0.602062072615965,0.301031036307982,0.301031036307982,-1.11,971.5503877581306,1.4386129877383431,2.262450086021194,0.936277398677246,56.387690334944224,0.0,7.632970718501461,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.21209353831648,0.0,5.563451491696996,6.853792780851101,13.019088521093142,6.262212162331241,0.0,0.0,0.0,0.0,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,0.0,0.0,18.582540012790137,30.21209353831648,0.0,0.0,0.0,17.07,42.03775719234471,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,42.841776266061984,0.0,10.701557067271352,0.0,-0.587037037037036,0.0,-3.013703703703703,-1.275925925925926,0.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.499099999999999,31.829499999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3-Dimethyl-1,3-Butadiene",-2.4,-17.89144403,3.77534854,-18.21892686,0.0,0.0,-10.1923,-6.4169,-8.3046,2175.417725,49006.046252,73.336085,0.0545,7.00787037037037,7.00787037037037,1.076388888888888,-3.004050925925926,0.424988770120826,82.14599999999994,72.06599999999999,82.07825032,34.0,0.0,0.054061456764926,-0.095870095018334,0.095870095018334,0.054061456764926,1.5,2.0,2.166666666666666,-2.90233482553684e-16,-0.246086346093038,-1.549523667880392e-16,-2.359276866683569,-2.1922516968879047e-16,-2.201865649180095,-7.202404472327543e-17,-0.951463241613363,1.924675179744912,5.9455427428546646,284.1988672431687,13.309401076758505,13.0,3.0,6.886751345948129,6.25,1.25,0.75,0.75,0.25,0.25,0.0,0.0,-0.52,971.9609657711806,0.5245651842129361,1.8066556556023232,1.767356321839081,53.23446053712224,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.20828698414227,13.70378423459136,8.224551337021321,5.483034224680881,13.7075855617022,0.0,0.0,0.0,0.0,13.70378423459136,0.0,24.20828698414227,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.41136979629356,24.20828698414227,0.0,0.0,0.0,0.0,37.91207121873362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.7662037037037,0.0,0.0,0.0,-2.152777777777777,0.0,0.0,0.0,-8.44675925925926,0.0,0.333333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,2.1386,29.627999999999982,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benfuracarb,-4.71,-87.67026368801454,3.587202424829595,-88.72167350818337,4.989966413525801,0.0,-10.126700987521811,-6.5395048326419545,-8.333102918627981,34032.359128971264,811497.7347850404,280.2880997518669,0.146002000218749,13.76530553746598,13.76530553746598,0.941329483182163,-4.824286751291176,0.472809651249142,410.53599999999966,380.2960000000002,410.1875430600008,156.0,0.0,0.425702042852729,-0.483302328774829,0.483302328774829,0.425702042852729,1.5357142857142851,2.3928571428571432,3.107142857142857,1.330931425001701e-15,-0.249106099943405,-3.965382943452763e-17,-2.645228704376449,-6.267317333531753e-17,-2.694372543167302,2.678659718254254e-16,-1.084201951648813,3.2294025502688,3.020778074356903,1744.0892066714855,46.60192981664245,43.34391693378309,14.160413514710822,25.07005687622525,21.64256872452548,7.372865467865701,4.431862820647108,5.325458880172875,2.477830609173809,3.227361718797469,1.518645389395195,1.9539972054703272,-1.929999999999999,82832759644.3167,5.030764110389337,9.515238799791597,6.035800195802492,213.2610888481917,14.210588861400147,5.601050810983688,11.49902366656781,0.0,0.0,12.062545358890263,4.794537184071822,13.40496916666429,0.0,0.0,12.08483741532659,40.30187929414169,77.829880333601,19.785702925096768,64.92241991465046,24.196506342261543,0.0,8.610431982592468,0.0,58.62425366847047,20.03167182751448,23.69070761468688,0.0,11.49902366656781,9.473725907600098,4.794537184071822,11.49902366656781,12.133960983371278,52.32359244833054,15.90432503920125,0.0,87.31859366461134,18.127256122989884,0.0,0.0,0.0,68.31,146.6525951020937,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,50.596482592706735,249.18157114660767,-1.331387091101872,26.6784011219957,0.0,-5.4393321708033024,-6.099161735834315,-9.070442191595015,-11.187543220895234,-34.06543919170704,0.0,0.6000000000000001,28.0,0.0,7.0,0.0,1.0,1.0,1.0,0.0,1.0,7.0,0.0,8.0,14.0,0.0,0.0,0.0,2.0,4.057500000000004,109.32300000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 10,-3.672,-46.94057949,2.86216551,-47.63456376,5.016,0.0,-10.5422,-7.68,-9.1111,10122.956558,249220.039678,158.911631,0.2321,12.918954554043836,12.918954554043836,0.119840325018896,-3.191176894368859,0.692578248825513,226.23500000000007,216.155,226.07422756,84.0,0.0,0.263124398070508,-0.435977235426042,0.435977235426042,0.263124398070508,1.352941176470588,2.235294117647059,3.117647058823529,11.712746572660349,-0.243299824406174,0.543370378163979,-2.374510782625925,0.613287270838144,-2.477634198756953,2.835933936634735,-0.893720554407973,2.696677775938229,2.493993145543421,1004.3007388298468,20.41976706183824,18.210923771927643,8.210923771927643,12.373803783300607,9.48040642444569,4.48040642444569,3.07411513878979,3.07411513878979,2.088522550628087,2.088522550628087,1.333094165052648,1.333094165052648,-2.36,599253.0386912173,3.837968238508779,3.589443413729128,1.454939518643222,112.51680438320358,9.636772684650529,5.563451491696996,5.749511833283905,5.879988336435371,5.9071797293515065,0.0,4.794537184071822,4.983978520947208,0.0,0.0,12.08483741532659,24.16967483065318,17.260997779607667,15.2826961678751,23.238985699574062,11.594566004035068,0.0,4.983978520947208,0.0,0.0,11.875736631132725,47.99085894849152,0.0,11.629500169719275,9.636772684650529,5.687386274683562,11.629500169719275,0.0,17.86698515058096,0.0,0.0,24.06557423747101,42.427407456794526,0.0,0.0,0.0,42.43,78.1907520225281,4.794537184071822,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.983978520947208,18.44444851550225,82.81454455624844,0.0,16.614655612244896,0.0,-1.456807917611489,-2.697160336356765,-4.622267836146804,-0.7117871840094061,-3.191176894368859,0.0,0.076923076923076,17.0,0.0,4.0,0.0,1.0,1.0,1.0,1.0,2.0,3.0,0.0,4.0,1.0,0.0,0.0,0.0,3.0,2.4639,63.48650000000002,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fluorene ,-5.0,-32.936068,3.53180901,-33.57694259,1.021,0.0,-10.2238,-6.6919,-8.4578,7148.526971,180592.943288,136.510239,0.1062,8.230092592592593,8.230092592592593,0.191666666666666,-2.433101851851851,0.480571991847421,166.22300000000007,156.14299999999997,166.07825032,62.0,0.0,0.06293445401499,-0.061939244899826,0.06293445401499,0.061939244899826,0.846153846153846,1.307692307692307,1.846153846153846,10.879031586321815,-0.16458496879737,0.243144154929715,-2.279447156685166,0.352516940598558,-2.195737201920697,2.4655498641163263,-0.736633230863133,2.7408589019220173,2.633156676704122,812.2898060773997,17.42820323027551,16.5,6.5,10.529485756039968,8.75,3.75,2.625,2.625,1.875,1.875,1.3125,1.3125,-1.5599999999999992,110407.2782872227,2.269403953453157,2.46179545800945,0.9194459577346932,91.89731328810646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,28.62673086811736,2.74151711234044,10.96606844936176,13.7075855617022,0.0,0.0,0.0,0.0,6.372924901329379,0.0,59.46625264470035,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,24.83448854509619,48.33934966130636,0.0,11.126902983393991,0.0,0.0,54.71227456263573,0.0,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,79.22622354497356,0.0,0.0,0.0,-1.06759259259259,0.0,-4.4755291005291,-2.433101851851851,0.0,0.0,0.076923076923076,13.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.257800000000001,54.684000000000026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methylcyclohexane ,-3.85,-22.153631300899555,13.089307855592692,-22.48221737567353,0.046350656447978,0.0,-11.026104387337044,2.063166017199735,-4.481422691633134,3022.341995142201,64045.20091212193,81.53724537520941,0.0,7.80625,7.80625,3.6916666666666673,-3.8416666666666672,0.436569532069627,98.18899999999992,84.07699999999998,98.109550448,42.0,0.0,0.029984783225448,-0.062509722844704,0.062509722844704,0.029984783225448,1.5714285714285712,2.285714285714285,2.857142857142857,-0.079104946184345,-0.244634504715432,-0.598708030681086,-2.805866417651129,-0.578386735066566,-2.673231045728272,-0.289998234697009,-1.188651634497592,2.229294467399691,3.927010987487506,410.7291010242332,17.5,17.5,3.5,8.75,8.75,1.75,1.0,1.0,0.5,0.5,0.25,0.25,0.0,9184.693205686728,0.5714285714285711,2.34375,1.5,65.59265956302939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.716516623942574,5.893957685363079,19.19061978638308,0.0,19.19061978638308,0.0,0.0,0.0,5.893957685363079,38.716516623942574,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,57.9071364103257,0.0,0.0,0.0,0.0,0.0,44.61047430930565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.12916666666666,0.0,0.0,0.0,0.0,-3.8416666666666672,0.0,-18.812500000000004,-3.725,0.0,1.0,7.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,1.0,2.5866,32.24899999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-sulfaguanidine,-1.99,-43.175458119445935,3.612556332073813,-43.7337667556023,13.80714141282278,0.0,-10.179982517257963,-6.56740132214899,-8.373691803623903,8312.48036981555,211538.1730412319,142.895095866001,0.105984909655346,12.331114890400602,12.331114890400602,0.220593978332073,-5.132546296296293,0.299202705978488,214.25000000000009,204.17,214.05244656,76.0,0.0,0.263640530520305,-0.398727717127439,0.398727717127439,0.263640530520305,1.642857142857142,2.357142857142857,2.857142857142857,11.282955509410469,-0.141921291151239,0.011688330165173,-2.303534800854855,9.512373212479008e-17,-2.6457926435746133,1.869382232086512,-0.721368937967753,2.447802365258129,3.748670607506068,752.8967035468941,18.980609473082808,16.51359925339142,7.330095834319147,10.888857763546673,7.797740428399986,4.554522184200876,2.044084375727596,3.585039531682829,1.048648034876679,2.172337306880058,0.576544657709391,1.242830574253185,-1.759999999999999,80728.52200621311,3.126399513482738,3.54255463219452,2.3617491279861342,95.8701604983151,11.439433951452546,0.0,14.43060703871304,0.0,10.023291153407584,0.0,5.402308355073566,13.132916598063067,0.0,0.0,0.0,24.16967483065318,5.687386274683562,10.378517700198657,22.371883678979017,21.670231996834985,5.402308355073566,4.715119613734132,5.719716975726273,4.895483475517775,5.719716975726273,24.16967483065318,0.0,0.0,16.154553565186678,5.687386274683562,0.0,0.0,14.377351553072772,10.023291153407584,5.402308355073566,5.483034224680881,29.06515830617096,8.471052469969203,0.0,0.0,122.06,61.17022689246634,8.417796984328938,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,5.402308355073566,13.954086694650083,96.5919333690266,0.0,-1.2767592592592591,2.5216394242882343,-1.489092813051145,-1.306900615184344,-4.324940476190475,0.0,0.0,-5.132546296296293,0.0,14.0,6.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,4.0,7.0,3.0,0.0,0.0,0.0,1.0,-0.5594299999999991,53.09,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methylparaben,-1.827,-33.42319215,3.37145195,-33.85011646,3.0,0.0,-10.7932,-7.4218,-9.1075,4282.521039,102006.390241,101.808392,0.1035,11.529460978835978,11.529460978835978,0.6662651171579741,-3.064544949924416,0.614388449020085,152.14900000000006,144.08499999999998,152.047344116,58.0,0.0,0.337346051933253,-0.507966178785456,0.507966178785456,0.337346051933253,1.727272727272727,2.454545454545454,3.0,11.282955509410453,-0.243095685327834,-9.010634213100276e-17,-2.237159811250712,0.087676078686253,-2.274145100376507,1.197625330114052,-0.946402381135414,2.249377060912993,3.416275677320294,494.7009351672772,14.955665446700475,13.22474487139159,5.224744871391589,8.597241431989012,6.474744871391589,2.5664965809277263,1.593643696413162,1.593643696413162,0.8988839208225461,0.8988839208225461,0.454124145231931,0.454124145231931,-1.509999999999999,8064.016763373079,2.236155362485988,3.0531381005525,1.703179075452907,75.55702268950655,9.84567114490726,5.749511833283905,0.0,0.0,1.431199657232634,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,24.16967483065318,0.0,22.19671384377112,24.23551822217062,5.969305287951849,1.431199657232634,0.0,0.0,0.0,7.037952458882589,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,19.547265595174284,4.736862953800049,0.0,19.95329856896036,24.16967483065318,0.0,0.0,0.0,46.53,48.48989590246852,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,11.026509550424176,60.71721466364323,0.0,11.529460978835978,3.944838789682539,-0.8269212962962951,-2.172255291005291,-3.211126228269084,0.0,0.0,-3.064544949924416,0.125,11.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,3.0,3.0,0.0,0.0,0.0,1.0,1.1788,39.446300000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyltetrahydrofurane,0.11,-19.87868377710142,10.883449229055277,-20.11323394701453,2.247169722286392,0.0,-10.647802379039788,0.235610080273564,-5.206117818400256,1826.0765954015544,38649.34712356687,62.82196459532517,0.0,7.40625,7.40625,3.173958333333333,-3.297916666666667,0.429917278320605,86.13399999999994,76.05399999999999,86.07316494,36.0,0.0,0.060033182908193,-0.378507420243374,0.378507420243374,0.060033182908193,2.333333333333333,3.333333333333333,3.666666666666666,-1.4919175691333012e-15,-0.244583969439207,-0.147569555688299,-2.511403509334441,-0.02740290388972,-2.490888511009076,-2.7706136723891003e-16,-1.052320328333315,2.069476263545194,3.408275488656778,304.82147481634894,13.207106781186548,12.908248290463863,2.908248290463863,6.707106781186548,6.408248290463863,1.4082482904638631,0.783248290463863,0.783248290463863,0.380155181539914,0.380155181539914,0.184343108923948,0.184343108923948,-0.04,1198.2267565926672,0.575630555084452,1.605659928656361,0.7162425683709871,52.35643856307179,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.59774191995444,16.154295136107827,10.192293695460648,18.44444851550225,0.0,0.0,0.0,0.0,25.677759946904427,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.639003269866276,4.736862953800049,0.0,33.30532748165663,0.0,0.0,0.0,0.0,9.23,32.23674518982072,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,76.015625,0.0,0.0,0.0,0.0,0.0,0.0,-9.79375,-6.471875000000001,0.0,1.0,6.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,1.1853,24.64799999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-1-Propanol,0.62,-14.564891963900852,12.513812752859703,-14.732242417768957,2.232053628190197,0.0,-11.124280894289758,1.3895193329727,-4.867386916018381,921.3771297369776,18704.298830738244,44.66637276096561,0.0,6.864583333333334,6.864583333333334,3.140625,-3.192708333333333,0.463783983023968,60.096000000000025,52.032,60.057514876,26.0,0.0,0.210036299841976,-0.396387350632336,0.396387350632336,0.210036299841976,2.75,3.75,4.0,-0.060820551619983,-0.24753774533992,-0.774183148701137,-2.500028940710029,-0.774148166497143,-2.475223220210811,-0.420212796763999,-1.129043057447685,1.848333545319861,4.8470218212167975,158.1761330130197,10.207106781186548,9.908248290463863,1.9082482904638631,5.060660171779822,4.612372435695795,0.704124145231931,0.227062072615965,0.227062072615965,0.051031036307982,0.051031036307982,0.0,0.0,-0.04,182.9850209866663,0.28884010868986,2.96,1.96,37.58980326828852,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,6.372924901329379,13.412778023767387,2.74151711234044,14.704118084298752,0.0,1.431199657232634,0.0,0.0,13.22481701862506,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,22.8201269118166,0.0,0.0,0.0,0.0,20.23,19.783802261541343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,53.36125000000001,0.0,0.0,3.377291666666666,0.0,0.0,0.0,-3.192708333333333,-6.295833333333333,0.0,1.0,4.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,0.0,0.3887,17.376800000000003,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hydroxyprogesterone-17a,-3.817,-72.53035996,2.87043294,-73.47654294,8.781,0.0,-10.4368,-7.5664,-9.0016,24933.523599,565098.97795,234.765438,0.275,14.03977924841245,14.03977924841245,2.302749936426208,-5.644693405139838,0.794577793173968,330.46799999999945,300.228,330.2194948200008,132.0,0.0,0.211529132110537,-0.381506050334368,0.381506050334368,0.211529132110537,1.333333333333333,2.208333333333333,2.958333333333333,-3.4027392231529183e-17,-0.245987866599157,-1.5915068137462711e-16,-2.945590914534069,-1.195517201214939e-16,-2.881713144859396,-3.6842394258966084e-17,-1.143075862960633,3.047683716105758,2.706922837051608,1748.3088695770523,43.51650785794505,41.72474487139159,11.72474487139159,23.15275331898944,21.520620726159656,6.612372435695795,5.46443450831176,5.46443450831176,4.125945993438512,4.125945993438512,2.780670699693905,2.780670699693905,-0.96,19558140969.415874,3.563767819559904,5.030468577405891,1.880066273261145,186.6782288849056,5.108808191107212,5.601050810983688,11.566489892729878,1.431199657232634,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,80.61130169812292,50.16915494349236,1.37075855617022,54.449880688187285,11.566489892729878,1.431199657232634,0.0,28.511853994882795,77.14012637350575,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,23.707548552053414,9.589074368143644,28.511853994882795,111.29107369145832,11.625176276104837,0.0,0.0,0.0,54.37,128.8436465372233,19.184384261335182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,31.58788789297747,262.7934637393379,0.0,27.30912867973356,4.162388680576811,-18.5302333973713,-22.379708037740155,-2.302749936426208,-40.97244934734814,-14.663173714095883,0.0,0.8095238095238091,24.0,1.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,1.0,3.0,5.0,3.0,0.0,3.0,4.0,3.838400000000002,92.34080000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Pentanol,-0.29,-20.896454771461165,12.229039057414646,-21.158720404191,2.05197893654933,0.0,-11.010141436172152,1.218893908109632,-4.895667447399407,2116.353959264825,43660.45307322581,67.8565683346016,0.0,7.333333333333334,7.333333333333334,3.521250000000001,-3.765625,0.536831757483578,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.210430637610321,-0.393419452477618,0.393419452477618,0.210430637610321,2.5,3.5,4.0,-0.05970236234012,-0.248421106450265,-0.555006172077359,-2.625687991407591,-0.5774173635008331,-2.584261000995243,-0.265788697609507,-1.147892834896711,2.116723739720113,5.913987111426322,300.57008077820336,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.579124145231931,0.579124145231931,0.176031036307982,0.176031036307982,0.056765518153991,0.056765518153991,-0.04,2222.55992670612,0.509750800996795,3.161612903225806,3.96,55.93956949775301,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,13.22481701862506,13.7075855617022,7.450776583120208,20.18715230897963,0.0,1.431199657232634,0.0,0.0,32.5296520642001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,41.52797815512256,0.0,0.0,0.0,0.0,20.23,32.5296520642001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.39604166666668,0.0,0.0,3.537708333333333,0.0,0.0,0.0,-11.117708333333336,-7.066041666666668,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.1673,26.58879999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-benzoin,-2.85,-44.19794783644361,2.828917256851009,-44.910026741525634,5.600017611114166,0.0,-10.919703275807665,-8.090789427173883,-9.505246414603118,10038.878794011922,247452.1439702659,159.5229647757437,0.247128274329965,12.931107331821616,12.931107331821616,0.7946930611342581,-3.276299130763417,0.79388793096564,212.24800000000008,200.152,212.083729624,80.0,0.0,0.211605725513794,-0.380154458059174,0.380154458059174,0.211605725513794,1.125,1.6875,2.25,11.076583048654443,-0.093527723447812,0.476337337067171,-2.346472573466423,0.513201825612952,-2.336172625161323,2.062069068034137,-0.8674676460705211,2.670561769636662,2.895070718727304,946.7820799584568,21.712660280651686,19.816496580927726,7.816496580927726,12.822196735388667,10.066496580927726,4.158248290463863,2.658248290463863,2.658248290463863,1.660352884514563,1.660352884514563,0.9541241452319312,0.9541241452319312,-1.929999999999999,786480.4411579971,3.279961613564908,4.7271064552591096,2.176308456077578,111.12045366673496,5.108808191107212,6.080018026949988,5.783244946364939,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,60.42418707663295,5.563451491696996,5.563451491696996,15.07834411787242,24.98168949305145,5.783244946364939,1.431199657232634,0.0,0.0,6.080018026949988,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,12.323252794704786,0.0,0.0,37.07980231228823,60.42418707663295,0.0,0.0,0.0,37.3,83.41435303334188,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,92.34365664066104,0.0,12.931107331821616,4.134825916477702,-2.00891439909297,-1.6407123960695391,-9.066997296367786,-3.276299130763417,0.0,0.0,0.071428571428571,16.0,1.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,1.0,2.0,4.0,0.0,0.0,0.0,2.0,2.602900000000001,62.17430000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dimethylphenol",-1.19,-26.30123657182835,4.182173485152091,-26.721038033605787,1.494401520008736,0.0,-9.99504279659223,-5.812920021714411,-7.904024119931288,3687.5953360395047,86827.39721919545,95.24750886697352,0.044170843111874,7.652824074074074,7.652824074074074,0.7888888888888881,-2.919675925925926,0.557704395970665,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.293107460718849,-0.507686936694091,0.507686936694091,0.293107460718849,1.666666666666666,2.666666666666666,3.333333333333333,9.210579751104025e-16,-0.245933203695763,-1.946527474809115e-16,-2.336909922910349,-3.3518709482302665e-17,-2.191342205247543,2.547668011127353e-16,-0.947397843025912,2.185770341129795,3.879984294575228,499.96694563832006,15.1712083963243,14.408248290463863,4.408248290463863,8.424756148408916,7.112372435695795,2.204124145231931,1.4541241452319311,1.4541241452319311,0.778093108923948,0.778093108923948,0.394781036307982,0.394781036307982,-0.98,6360.591692687703,1.217135751249382,2.094917408045428,1.22443464995944,69.09189636029156,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,17.648288907023584,25.30965443395165,8.224551337021321,4.11227566851066,17.44563519663919,0.0,1.431199657232634,0.0,0.0,13.70378423459136,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,13.70378423459136,23.46372998892597,18.127256122989884,0.0,0.0,0.0,20.23,48.70745517425914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,72.84070530990174,0.0,0.0,4.010779006046863,-1.667546296296295,-0.7888888888888881,-2.577083333333332,0.0,-5.817965797430082,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,2.009039999999999,37.5808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Chloronitrobenzene ,-2.77,-30.39819169,2.339183,-30.72850445,6.226,0.0,-11.4459,-9.1068,-10.2764,3613.855128,98381.113213,93.896773,0.2874,10.420692869740488,10.420692869740488,0.474351851851851,-0.95037037037037,0.463602103141989,157.556,153.52399999999997,156.993056048,52.0,0.0,0.27041397979487,-0.258308888579924,0.27041397979487,0.258308888579924,1.7000000000000002,2.4,3.0,13.462251339237696,-0.091324227635392,0.660582544415655,-2.108107500638995,0.938959888547688,-2.000518834114109,3.773848899631714,-0.444540053860777,2.112066060343762,3.68246330584833,393.7779106905112,11.04145188432738,8.641674649436911,5.397603595455366,6.374785217660715,4.277737405924704,2.655701878933931,1.419698819339641,1.797663292348868,0.7638687029623511,0.9528509394669652,0.403063207849388,0.539812038838121,-1.09,971.5503877581306,3.344861860188002,2.66261917501891,1.448106572283478,68.00752706954968,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,17.643358597895812,6.042418707663295,17.107470729067916,10.406345273498552,10.406345273498552,17.28832616491608,0.0,0.0,0.0,0.0,0.0,39.30662641316008,0.0,0.0,0.0,5.687386274683562,0.0,11.600939890232516,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,43.14,39.80300546789574,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.083974114913396,28.733243890148653,5.421358024691357,9.470322499370118,9.946341017888637,-0.837037037037036,0.0,-2.623117283950615,0.0,0.0,0.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,4.0,1.0,0.0,0.0,0.0,1.0,2.2482,38.106400000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-ampyrone,-0.624,-43.03005988,2.73576577,-43.66817578,7.845,0.0,-9.3218,-6.5861,-7.954,8999.971679,212555.460015,148.645439,0.1998,12.782281746031742,12.782281746031742,0.040020786092214,-3.361061153628117,0.753246979669375,203.2450000000001,190.141,203.105862036,78.0,0.0,0.294314775067091,-0.392730627090121,0.392730627090121,0.294314775067091,1.466666666666666,2.266666666666666,2.8666666666666663,10.453550231957772,-0.245919044289071,1.1501110690856225e-17,-2.341835140375741,7.53999014164363e-17,-2.410114571190158,1.609885582655387,-0.9900930740311572,2.850447948876519,3.229204954487389,968.3551146861054,21.92820323027552,20.249889076963736,7.249889076963737,12.529485756039968,10.166585324981742,3.772158133981826,2.5995797554084,2.5995797554084,1.729659952646845,1.729659952646845,1.043584673907245,1.043584673907245,-1.969999999999999,561196.1921748092,2.580973699219391,3.3093149925756498,1.342013327997344,105.9177290616251,5.719716975726273,5.687386274683562,2.823684156656401,0.0,5.559266895052007,0.0,9.476340119217006,4.6818029351451855,0.0,0.0,18.127256122989884,18.93672953262227,15.200378237303564,18.23510705038312,17.90202827452882,5.687386274683562,0.0,9.36360587029037,6.975826900282246,6.851892117295679,5.719716975726273,46.259825612288765,0.0,5.687386274683562,11.27898387077828,5.687386274683562,0.0,0.0,9.36360587029037,6.975826900282246,6.851892117295679,20.77227211272088,35.006630722388294,2.823684156656401,5.687386274683562,0.0,52.95,72.38749697088826,4.794537184071822,0.0,9.36360587029037,0.0,0.0,0.0,0.0,0.0,0.0,17.90202827452882,99.00249258576886,0.0,12.782281746031742,0.0,-5.160461073318215,0.0,-4.487287086902661,0.0,-6.637026171579744,0.0,0.181818181818181,15.0,2.0,4.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,1.0,4.0,4.0,0.0,0.0,0.0,2.0,1.06662,60.15940000000002,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',4,5'-PCB",-6.57,-46.97850793,3.7340658,-47.54171682,2.027,0.0,-10.8643,-7.1303,-8.9973,12600.898706,400096.575848,179.010962,0.1309,7.981977828168304,7.981977828168304,0.165432098765431,-0.445244079113126,0.607288405418812,291.99199999999985,285.944,289.92236091200016,82.0,0.0,0.065441603345853,-0.084319595087864,0.084319595087864,0.065441603345853,0.6875,1.3125,2.0625,13.157353492242658,-0.088901282914864,0.6522415634593131,-2.218581082779335,1.079397613149374,-1.995458565542788,4.586601679404778,-0.372018221328722,2.499719362818697,3.026914071477952,679.6693198807527,16.928203230275514,13.511857892036907,10.535573676110726,10.106836025229592,7.005928946018454,5.517786838055363,2.755928946018454,4.267786838055364,1.7224555912615331,2.667366773784602,1.07495327717714,1.832002688674277,-0.4,54493.88210944759,6.510486334090374,4.8484918126975,2.464317019722425,122.13138523409452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.44617826859336,30.21209353831648,31.21743623835929,8.224551337021321,8.224551337021321,46.40375956093006,0.0,0.0,0.0,0.0,0.0,56.34504550094507,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,8.224551337021321,36.25451224597977,20.090533254965305,11.126902983393991,0.0,0.0,30.21209353831648,0.0,0.0,37.259854946022585,0.0,0.0,0.0,0.0,0.0,0.0,54.6283108979514,46.82796992665379,23.655730277707782,0.0,-1.186012744604012,-0.339999999999998,0.0,-2.513243015313119,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,5.967200000000002,71.91800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"Hexachloro-1,3-butadiene",-4.92,-35.82877443,3.05862151,-35.97973918,0.302,0.0,-11.2328,-8.1742,-9.7035,6503.541188,249071.418054,125.616183,0.1603,5.418209876543209,5.418209876543209,0.064814814814813,-0.175493827160493,0.5966509856845811,260.762,260.762,257.81311608,58.0,0.0,0.126529172597217,-0.079984693643696,0.126529172597217,0.079984693643696,0.5,0.7000000000000001,0.8,35.541830392415065,10.596787744897046,2.066162698078448,-1.942223043432516,2.318192747443772,-1.729125207983573,6.646935883822886,1.8398183524852727,1.840619151540748,4.708295226687178,159.92449716458776,8.309401076758503,4.267786838055364,8.803360514166089,4.464101615137754,1.883893419027682,4.151680257083045,1.148786088875597,3.80350112376965,0.5245447833283491,2.520062921413619,0.165919689680878,0.926330497614063,1.22,106.7559107893634,11.22,4.971069415294756,3.564606919786414,88.2744686679409,0.0,8.982936348315855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,0.0,0.0,10.064572704227194,0.0,69.60563934139509,0.0,0.0,0.0,0.0,0.0,19.04750905254305,0.0,0.0,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,0.0,19.04750905254305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.04750905254305,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,-0.350987654320986,31.813950617283943,0.0,-0.129629629629628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,4.7574000000000005,49.17,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Terbutryn,-4.0,-49.057751585361785,3.584814395118672,-49.69943527132375,5.024604514874468,0.0,-10.245748345112716,-6.660929745512113,-8.453334016417411,12767.616476951556,310979.1352232786,172.91553379014022,0.133435340632275,8.195335530045352,8.195335530045352,0.152049319727891,-3.996582695578231,0.7882460020394141,241.3640000000001,222.212,241.136116608,90.0,0.0,0.228396984802769,-0.35432685405626,0.35432685405626,0.228396984802769,1.375,2.1875,2.875,8.488348936434451e-16,-0.249136824777604,-1.6104127752360742e-16,-2.6561707902574643,-9.836832739374044e-17,-2.680743190346279,9.189343832628355e-17,-1.090591179507074,2.53983268261237,4.024544210043366,861.6968144995661,28.21517847069432,26.644316267963653,8.46081284889138,15.11000889807586,13.03874345896357,4.460812848891379,2.365866848325927,2.935139365227969,1.106180983585035,1.471329355255145,0.6811786427515191,0.935765051854592,-1.04,3905124.820816016,2.527941775885439,5.337192471301206,4.219731367635919,127.67832902335914,10.619626706576751,0.0,7.980120638477109,11.896678561972989,0.0,0.0,0.0,0.0,14.951935562841626,0.0,11.761884949391115,33.591492570299174,35.33868039159303,0.0,26.12657961155013,23.658563511364104,0.0,14.951935562841626,0.0,38.10293020338677,23.30041049200916,0.0,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.761884949391115,33.17164460065737,0.0,0.0,50.7104639240765,5.156436481820707,2.823684156656401,0.0,0.0,62.73,73.3000192573689,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,14.951935562841626,26.12657961155013,143.8942542989418,-0.152049319727891,10.26178476946334,-1.977768329554043,-3.996582695578231,-2.66725245653817,0.0,-2.922795020786091,-18.856257912887383,0.0,0.7000000000000001,16.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,6.0,6.0,0.0,0.0,0.0,1.0,2.235699999999999,69.14740000000003,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-2-pentanol,-0.71,-24.058174496088995,12.421672267854015,-24.36614133354554,2.122658696944556,0.0,-10.966869920499985,1.454818479079873,-4.756028123624045,2905.5545118435566,60129.533103414025,79.59630589699763,0.0,7.71625,7.71625,3.439621598639456,-4.066666666666667,0.570967752037414,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210036769959296,-0.396365896378081,0.396365896378081,0.210036769959296,2.285714285714285,3.285714285714285,3.857142857142857,-0.060676531442327,-0.248979104067974,-0.6042665888758441,-2.689349301997699,-0.5883058030652091,-2.616495717551991,-0.290792965694736,-1.161589260149854,2.234027243573657,6.556203904416221,377.9059210131091,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.727062072615965,0.727062072615965,0.301031036307982,0.301031036307982,0.082281036307982,0.082281036307982,-0.04,7647.075254752629,0.6205555800980711,4.127785234899329,3.799034859521332,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,12.266882586692455,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,44.269495267463,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.88878401360545,0.0,0.0,3.439621598639456,0.0,-4.066666666666667,0.0,-7.938958333333336,-11.322780612244902,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-methylpteridine,-0.12,-29.74020561,1.01435138,-30.17516799,1.132,0.0,-9.9126,-8.8983,-9.4054,4144.214317,100095.486948,100.72712,0.9004000000000001,7.5035185185185185,7.5035185185185185,0.084259259259258,-2.5481185043461823,0.5493567119827261,146.15300000000005,140.105,146.059246192,54.0,0.0,0.181038980657207,-0.24965971745317,0.24965971745317,0.181038980657207,1.363636363636363,2.272727272727273,3.181818181818181,12.329869554314255,-0.243467991408165,0.248681790211834,-2.170266471916289,0.26147863932858,-2.143564228228272,2.789850359869771,-0.945973634221904,2.191188175652749,2.779276317572375,594.9141050404634,12.792528739883943,11.288854381999831,5.288854381999832,7.786712265874595,5.788854381999832,2.788854381999832,1.778444185374864,1.778444185374864,1.070820393249937,1.070820393249937,0.6459674775249771,0.6459674775249771,-1.5799999999999992,4875.393690827368,2.477015819512462,2.229407107173155,1.022828677227344,71.78642469042168,0.0,11.341105215616189,5.647177220767728,0.0,0.0,0.0,0.0,19.93591408378884,0.0,0.0,0.0,6.851892117295679,16.458066090140182,10.28517087932542,8.224551337021321,11.16387793838399,0.0,19.93591408378884,0.0,6.851892117295679,0.0,24.34309013044421,0.0,0.0,0.0,0.0,0.0,0.0,19.93591408378884,0.0,6.851892117295679,14.048955835021246,18.51868563244428,0.0,11.16387793838399,0.0,51.56,31.19498224773989,0.0,0.0,11.16387793838399,0.0,0.0,0.0,0.0,0.0,19.93591408378884,8.224551337021321,43.44313740079365,0.0,14.352197656840511,0.0,-0.239699074074073,-0.51256424792139,0.0,-1.244953231292516,-2.5481185043461823,0.0,0.142857142857142,11.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,0.7282199999999991,39.865000000000016,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Danazol,-5.507,-71.90250738,2.95752695,-72.94877791,7.987999999999999,0.0,-10.1178,-7.1603,-8.639,26119.45497,608834.567988,243.782907,0.175,9.974183909674982,9.974183909674982,1.177787666311295,-5.260689247921394,0.7210430866196731,337.4629999999996,310.24700000000007,337.2041791040008,132.0,0.0,0.212212689317775,-0.3770338698968,0.3770338698968,0.212212689317775,1.52,2.48,3.32,1.2953517998371293e-15,-0.245986011227131,-6.883561210892461e-17,-2.938205902806667,-6.003264267143312e-18,-2.874875360489946,1.3576774052145061e-16,-1.138944371539137,3.394605601277295,2.329067258573208,1861.70586284708,40.92228525188087,39.263710176427686,12.263710176427685,22.79187619998439,20.47267756451276,7.064429274048898,5.8046879477898745,5.8046879477898745,4.452625875173907,4.452625875173907,3.06490628557987,3.06490628557987,-1.53,21052051863.970192,3.99396710743908,4.796470926146428,1.792760336167043,187.4320421042374,9.63190312808056,6.971809367153908,5.760247418874442,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.399401534821945,30.35398634064172,73.75940958082724,42.50588875300885,8.9144123231552,45.2716255885063,6.052071746035566,1.431199657232634,5.156663257125445,28.5118539948828,63.91530935488069,0.0,23.069698651455468,0.0,12.319835853677588,0.0,0.0,0.0,0.0,17.29772191644898,6.372924901329379,40.83168984856039,98.90475501356468,16.269094677857375,0.0,6.052071746035566,0.0,46.260000000000005,121.54893374725457,15.07834411787242,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,10.265471448232658,26.51567293675928,247.181852015425,0.0,0.0,7.535976538963794,-17.692242178775146,-15.428007411259582,-1.674515657611121,-33.45365479179379,-9.386075181615862,0.0,0.6818181818181811,25.0,1.0,3.0,4.0,0.0,4.0,0.0,1.0,1.0,3.0,1.0,3.0,3.0,3.0,0.0,3.0,5.0,4.221000000000004,96.35280000000004,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Iodobutane,-2.96,-16.97174051494109,4.694010680178828,-17.171916957697142,4.384705274596476,0.0,-11.051346335495396,-6.357316174127419,-8.7042821419704,2694.485778555017,112546.71647853436,82.01243148512228,0.025727665441291,7.185208333333334,7.185208333333334,1.052941666666666,-3.231458333333333,0.455508743922129,184.02000000000007,174.94799999999998,183.974898288,32.0,0.0,0.037719249965231,-0.086376098019429,0.086376098019429,0.037719249965231,2.2,3.0,3.2,-8.896699148251386e-17,-0.247597456172707,-0.058202036360366,-2.564554781521861,-1.6345395682992222e-17,-2.462508601752557,-9.252853160439089e-16,-1.114113175426779,1.809679883552856,5.300082077607573,185.83229392178728,12.0,11.377964473009229,4.535462764185549,5.75,5.438982236504613,2.017731382092774,0.344491118252306,0.883865691046387,0.109745559126153,0.379432845523193,0.023622779563076,0.158466422761596,0.73,334.79077845727846,0.680042145656875,4.730000000000001,4.730000000000002,59.74064999357336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.81568764569312,10.75258058202716,12.33682700553198,0.0,12.33682700553198,22.590870627068057,0.0,0.0,0.0,19.59774191995444,4.379655680697779,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,4.379655680697779,0.0,0.0,31.934568925486413,0.0,0.0,0.0,0.0,0.0,23.977397600652218,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,0.0,0.0,12.33682700553198,60.58935833333334,1.052941666666666,0.0,0.0,0.0,0.0,0.0,-6.322916666666667,-3.199383333333333,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,2.2215,33.794999999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Bromonapthalene,-4.4,-29.06010616,3.15059431,-29.55662446,4.8,0.0,-10.5992,-7.4486,-9.0239,6032.107933,187652.946666,126.215539,0.149,7.832291666666666,7.832291666666666,0.033449074074073,-0.456368102796673,0.618554872638428,207.07,200.01399999999995,205.973112324,54.0,0.0,0.064116744225533,-0.06162969636397,0.064116744225533,0.06162969636397,1.0,1.727272727272727,2.545454545454545,11.237006281253164,-0.09270429859627,0.520813973577757,-2.209658712480025,0.59819471743007,-1.997959891368863,3.011213605617692,-0.418524427813291,2.350090679770045,3.21612464494415,567.2012473731268,13.773502691896258,12.377964473009229,6.963961012123932,8.285468820183675,6.438982236504613,3.731980506061965,1.938982236504613,2.731980506061965,1.219491118252306,1.615990253030982,0.75836833868923,1.055742689773237,-0.8200000000000001,8859.84186273307,2.595645524948534,2.665666078207752,1.286454303176862,83.8154087580482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.142037436265824,22.857285844256182,4.472719515832414,9.59530989319154,9.59530989319154,26.70239232687894,0.0,0.0,0.0,0.0,0.0,46.76965046947548,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,9.59530989319154,46.76965046947548,0.0,10.772448428929591,0.0,0.0,12.08483741532659,0.0,0.0,45.45726148307848,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,53.91948259164776,3.00520845143613,0.0,-0.117523148148147,0.0,0.0,-2.390501228269083,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,3.602300000000001,51.64800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzyltrifluoride,-2.51,-31.73571705,4.6269477,-32.07968411,5.066,0.0,-11.6218,-6.9949,-9.3083,2846.453728,68067.090314,82.563688,0.0354,12.333354119425548,12.333354119425548,0.835185185185185,-4.9509259259259295,0.527460745591107,146.11100000000005,141.071,146.03433482,54.0,0.0,0.415909502519412,-0.166137550006505,0.415909502519412,0.166137550006505,1.1,1.6,2.0,12.902843947451291,-0.09349691729926,0.535621813883548,-2.202750024652575,0.5938407377325781,-2.129984138314498,2.664875034398921,-0.437631780530154,2.094639700632517,3.680735719882674,383.0622882848289,11.964101615137755,9.633893419027682,4.633893419027681,6.675426480542944,4.816946709513841,2.31694670951384,1.497759069042634,1.497759069042634,0.78347335475692,0.78347335475692,0.39173667737846,0.39173667737846,-0.99,1235.837423373185,2.945191596091503,2.325487229417919,1.495933778840967,63.31780394351135,0.0,0.0,0.0,0.0,0.0,6.176298517443475,0.0,0.0,13.17124514302446,0.0,30.21209353831648,0.0,0.0,12.417244272548094,20.02503792387556,0.0,0.0,0.0,0.0,6.176298517443475,0.0,35.77554503001347,0.0,0.0,0.0,13.17124514302446,0.0,0.0,0.0,6.176298517443475,0.0,12.417244272548094,30.21209353831648,0.0,0.0,0.0,0.0,41.95184354745695,13.17124514302446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.853792780851101,72.08967592592593,0.0,0.0,0.0,-1.631018518518518,0.0,-5.25773148148148,-4.9509259259259295,0.0,0.0,0.142857142857142,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,2.705400000000001,31.444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dihexyl phthalate,-6.144,-74.44954639631369,3.529514393562315,-75.44491004428528,5.897566415157337,0.0,-11.377509759202464,-7.848009977599244,-9.612755686330631,25791.180425475726,578360.2173336124,243.13282740048464,0.184354461282648,13.3220321984898,13.3220321984898,1.458913119088673,-4.637518986192658,0.391153722326182,334.4559999999995,304.21600000000007,334.21440944000085,134.0,0.0,0.338505965903622,-0.462078209485013,0.462078209485013,0.338505965903622,0.875,1.333333333333333,1.75,1.5366770289554552e-16,-0.249292502989161,-1.577605639646216e-16,-2.655412930570245,-9.990441674243079e-17,-2.56120588943103,2.966801085424032e-17,-1.148097323035002,2.944398993251208,3.948808378029065,1513.4393192369112,44.0330157158901,41.63299316185545,11.632993161855453,23.154371643918694,20.72474487139159,5.724744871391589,3.233163247594393,3.233163247594393,1.860267841645094,1.860267841645094,1.040508066054478,1.040508066054478,-1.839999999999999,11242860377.058008,3.646917319056043,12.566699772746402,7.622310555812808,187.23984238518509,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,64.02617105789422,24.83068721798535,30.156688235744834,35.21094191858833,60.1855569608504,11.9386105759037,0.0,0.0,0.0,64.68718344522638,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,0.0,126.52591748187052,24.16967483065318,0.0,0.0,0.0,52.60000000000001,125.04034232100986,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,41.122756685106616,241.2035507816636,0.0,26.6440643969796,0.0,-3.804621424250753,-5.140508323546741,-6.302096040144661,-36.03430036559936,-17.232755691768386,0.0,0.6000000000000001,24.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,14.0,0.0,0.0,0.0,1.0,5.160800000000005,95.29100000000008,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dibenzothiophene,-4.38,-33.02511762,3.15462324,-33.62411989,1.777,0.0,-10.149,-6.9943,-8.5717,7820.142243,222570.796501,144.651535,0.1504,7.978953136810279,7.978953136810279,0.160185185185185,-0.40313775510204,0.494058196016539,184.26300000000003,176.19899999999996,184.034671256,62.0,0.0,0.063783585251104,-0.1351910761698,0.1351910761698,0.063783585251104,0.769230769230769,1.23076923076923,1.7692307692307692,11.260626815830276,-0.092700491719801,0.546708833782239,-2.139518772675221,0.60489018251182,-1.939076330911424,3.044189575619357,-0.417505394773326,2.868821549764956,2.734190644844543,852.7686952525269,15.635310011462058,14.408248290463863,7.224744871391589,9.768632067778068,7.658248290463863,4.474744871391589,2.510310363079829,3.530931089239486,1.760310363079829,2.780931089239486,1.209279326771846,2.127837980315538,-1.339999999999999,60469.02062594576,2.824203944277762,2.573620045348751,0.973286314170662,91.67485945472131,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.336785877934735,36.25451224597977,12.08483741532659,20.17228826186779,10.96606844936176,10.96606844936176,31.50907413980253,0.0,0.0,0.0,0.0,0.0,48.33934966130636,0.0,0.0,0.0,0.0,0.0,11.336785877934735,0.0,0.0,0.0,10.96606844936176,48.33934966130636,0.0,20.17228826186779,0.0,0.0,12.08483741532659,0.0,0.0,56.42680050784756,0.0,11.336785877934735,0.0,0.0,0.0,0.0,10.96606844936176,63.0729365079365,0.967314814814814,0.0,0.32037037037037,0.0,0.0,-2.527288359788358,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,3.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,4.054500000000002,59.33100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0
-"2,3',4,4'-PCB",-7.8,-51.02421211,3.62929312,-51.57178934,4.268,0.0,-10.9494,-7.3202,-9.1348,14525.542026,477291.466852,191.584994,0.1523,7.986669186192996,7.986669186192996,0.129876543209876,-0.431355190224237,0.516501532156953,326.43699999999995,321.39700000000005,323.8833885600001,88.0,0.0,0.078432082462137,-0.084288156059997,0.084288156059997,0.078432082462137,0.7058823529411761,1.352941176470588,2.058823529411764,13.97051611605142,-0.088912906616801,1.201125827002088,-2.213529914752799,1.530169556240725,-1.988167055885013,5.483162855042128,-0.371797628893955,2.499719362818697,3.026914071477951,679.959813936206,16.928203230275514,12.889822365046136,11.66946709513841,10.10683602522959,6.694911182523068,6.084733547569204,2.944911182523067,4.834733547569205,1.888375280942412,3.593697271398666,1.140055979160436,2.134453651767023,-0.11,54493.88210944759,8.139277558005782,5.255925392825009,2.669225413029379,131.02968096080838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.08953686648917,18.127256122989884,21.172169610876644,21.921692722075075,6.853792780851101,58.00469945116258,0.0,0.0,0.0,0.0,0.0,55.3252601070231,0.0,11.126902983393991,0.0,0.0,0.0,58.00469945116258,0.0,0.0,0.0,6.853792780851101,30.21209353831648,25.11316656870663,11.126902983393991,0.0,0.0,24.16967483065318,0.0,0.0,42.28248825976391,0.0,0.0,0.0,0.0,0.0,0.0,64.85849223201369,39.28126049802637,29.647406812519243,0.0,-1.075947166932614,-0.279753086419751,0.0,-2.017411501637689,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,2.0,6.620600000000001,76.92800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,3',4,4'-PCB",-8.01,-55.06947675,3.63055928,-55.60214754,5.029,0.0,-11.0646,-7.434,-9.2493,16591.440334,561325.340254,204.185644,0.1715,8.004809775762158,8.004809775762158,0.09432098765432,-0.381861929957167,0.468721024297645,360.882,356.85,357.8444162080001,94.0,0.0,0.078432089762902,-0.082654797812541,0.082654797812541,0.078432089762902,0.555555555555555,0.8888888888888881,1.222222222222222,35.49260211129703,-0.088903990843934,1.482550283881527,-2.206845230074136,1.750600542940569,-1.977639578719968,6.138086178833058,-0.36960400878091,2.499719362818697,3.026914071477952,679.6693198807527,16.928203230275514,12.267786838055365,12.80336051416609,10.10683602522959,6.383893419027681,6.651680257083045,3.13389341902768,5.401680257083046,2.05429497062329,4.520027769012729,1.210924317849666,2.347058667834713,0.179999999999999,54493.88210944759,9.986500650273472,5.6636735958285005,2.557703585426041,139.92797668752223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,81.69047675672168,12.08483741532659,11.126902983393991,35.61883410712885,5.483034224680881,69.60563934139509,0.0,0.0,0.0,0.0,0.0,54.30547471310113,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,5.483034224680881,24.16967483065318,30.13579988244796,11.126902983393991,0.0,0.0,0.0,0.0,0.0,65.43237769649512,0.0,0.0,0.0,0.0,0.0,0.0,75.08867356607595,31.58869201590101,35.74955831303714,0.0,-0.967618557711147,-0.18864197530864,0.0,-1.515323129251699,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,2.0,7.274000000000001,81.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Warfarin,-3.893,-65.13346920014622,3.055993269692377,-66.08167895305101,5.751180252666789,0.0,-10.744305096716856,-7.688308563716104,-9.216264134519838,19230.62270716114,471716.5628776676,217.68539787835567,0.260458477823569,13.296486992945324,13.296486992945324,0.893521929401032,-4.131890943877555,0.7476258148419591,308.3329999999997,292.205,308.1048589920004,116.0,0.0,0.34336593617453,-0.5065917727995051,0.5065917727995051,0.34336593617453,1.347826086956521,2.08695652173913,2.8260869565217392,11.227592110138715,-0.243571558023578,0.403499568790233,-2.484117715300142,0.36290243992485,-2.453007151486726,2.39592091961702,-0.9349156662872932,2.85674406785407,2.773161387644078,1579.6875680864755,30.15181786940711,27.132993161855453,11.132993161855453,17.687405152043276,13.92886901662352,6.020620726159658,4.126891986877025,4.126891986877025,2.74463221128641,2.74463221128641,1.853008066054478,1.853008066054478,-2.88,106008258.8420136,5.061718260884885,6.084896581778482,2.878885558137413,155.1182233519874,9.52595912816056,17.115776921291086,0.0,0.0,1.431199657232634,5.625586319077987,4.794537184071822,4.794537184071822,0.0,0.0,42.29693095364306,24.500181024319264,20.49143392371377,23.286502711693768,34.88187465478568,16.75248930247198,1.431199657232634,0.0,0.0,19.118774703988137,0.0,75.92879485551346,0.0,5.749511833283905,5.625586319077987,0.0,5.749511833283905,0.0,12.323252794704786,4.794537184071822,0.0,50.80705602993547,63.59345649009482,0.0,10.969244356107035,0.0,67.50999999999999,112.75503351118566,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,26.40972893683928,132.70336935696378,0.0,26.176934989279864,3.516024134962626,-5.750021927752582,-7.534643552637105,-9.763063542406298,-4.131890943877555,-3.800041847866073,0.0,0.157894736842105,23.0,1.0,4.0,0.0,0.0,0.0,2.0,1.0,3.0,4.0,1.0,4.0,6.0,0.0,0.0,0.0,3.0,3.609600000000003,87.73180000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-hydrobenzoin,-1.93,-45.2296367168946,4.46743385509382,-45.94519386031248,3.255837338645314,0.0,-10.673864477016894,-6.206453616214061,-8.440157884873722,10586.42324142921,256193.56086448109,162.862469786202,0.074962832431268,8.489092025699168,8.489092025699168,0.8414239757223161,-3.434285241874529,0.8235251214821541,214.2640000000001,200.152,214.099379688,82.0,0.0,0.211093226635095,-0.385327329717558,0.385327329717558,0.211093226635095,0.8125,1.1875,1.5,10.365714518091927,-0.093605363131672,-0.003699844360414,-2.492976032131291,0.042622350922507,-2.42583022420216,1.241688373007842,-0.975374979313644,2.725320917978316,3.053106295322021,887.1645128721593,23.342416792648606,21.816496580927726,7.816496580927726,13.72217330464553,10.97474487139159,4.158248290463863,2.658248290463863,2.658248290463863,1.660352884514564,1.660352884514564,0.9541241452319312,0.9541241452319312,-1.639999999999999,1885104.4789656007,2.9734131220812383,4.923657697785634,2.295537129185941,114.64977657735004,10.217616382214423,12.160036053899976,0.0,2.862399314465268,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,11.126902983393991,0.0,16.44910267404264,26.66671905625705,0.0,2.862399314465268,0.0,0.0,12.160036053899976,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,13.080015696679691,0.0,0.0,39.73604171133663,60.42418707663295,0.0,0.0,0.0,40.46,83.71112611392692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,19.311501988507903,109.68458469243733,0.0,0.0,8.492244425547995,-2.171182917611489,0.0,-9.637075716624777,-6.868570483749058,0.0,0.0,0.142857142857142,16.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,2.0,2.0,5.0,0.0,0.0,0.0,2.0,2.4536,62.80360000000004,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dimethyl phthalate,-1.66,-42.79660985246525,3.65021792178015,-43.32234846369457,4.45916664568043,0.0,-11.49830873545354,-7.848045869474384,-9.673177302463962,6747.090543273137,159500.99854051345,126.78347880048292,0.111863390500393,11.909251228269085,11.909251228269085,0.941735638699924,-3.251247756046865,0.664865160732601,194.1860000000001,184.106,194.0579088,74.0,0.0,0.338230174836401,-0.465398620172826,0.465398620172826,0.338230174836401,1.142857142857142,1.5714285714285712,1.928571428571428,11.58215023516335,-0.245535209990793,6.101283165939386e-17,-2.260031562957421,0.039496859723802,-2.311687711696067,0.7223649421247691,-0.94804741241115,2.35282915355228,3.61477836449076,631.5950935055315,19.0330157158901,16.632993161855453,6.6329931618554525,10.654371643918696,8.22474487139159,3.224744871391589,2.029039102362461,2.029039102362461,1.281143696413162,1.281143696413162,0.720748290463863,0.720748290463863,-1.839999999999999,56253.79223228148,3.084057396812157,4.411323399666699,1.90394030896116,95.49101123786278,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,12.08483741532659,12.08483741532659,0.0,38.910393462861386,32.770385837445936,11.9386105759037,0.0,0.0,0.0,0.0,14.075904917765175,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,26.01451549366888,9.473725907600098,0.0,34.423562913239834,24.16967483065318,0.0,0.0,0.0,52.60000000000001,61.31109330771604,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,13.7075855617022,79.30152234504914,0.0,23.81850245653817,0.0,-2.265972222222221,-3.500941043083901,-4.017282690854119,0.0,0.0,-6.502495512093729,0.2,14.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,4.0,0.0,0.0,0.0,1.0,1.259799999999999,49.12100000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl octanoate,-3.39,-39.779422252444434,4.7747035520899725,-40.2827255420064,2.942276020841234,0.0,-11.249131570874452,-6.474445508775343,-8.861803042240684,7422.74883100567,157790.16932183798,127.53012437213393,0.029679470912172,12.079054823318216,12.079054823318216,2.622506653124214,-4.516550807823131,0.435732510464284,172.26800000000017,152.10799999999998,172.14632988,72.0,0.0,0.305267425658975,-0.465969207879449,0.465969207879449,0.305267425658975,1.333333333333333,2.166666666666666,2.916666666666666,-3.859331541000884e-16,-0.249184253290806,-1.4005259689902888e-16,-2.679473871452679,-2.6061897857233484e-16,-2.552717882909229,-2.071921608908923e-16,-1.154294652832115,2.50518982805993,6.578165685339676,710.8725623273973,26.784457050376176,25.816496580927726,5.816496580927726,13.377827084841575,12.612372435695796,2.612372435695794,1.241581623797196,1.241581623797196,0.5582908118985981,0.5582908118985981,0.247895405949299,0.247895405949299,-0.53,668347.0682789685,1.354290627235987,8.565510983763133,7.575596620908132,103.39820739030584,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,32.3435917226132,13.22481701862506,31.046578912393333,9.300502355256729,36.94657126127628,5.969305287951849,0.0,0.0,0.0,51.94133364256763,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,79.356504765972,0.0,0.0,0.0,0.0,26.3,64.46962417343576,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,27.415171123404395,151.7539717062789,0.0,12.079054823318216,0.0,0.0,-2.622506653124214,0.0,-26.33482422399632,-11.459028985809969,0.0,0.9,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,2.910000000000001,50.00900000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diethyldisulfide,-2.42,-20.171940455665545,3.678944074614374,-20.39210496544352,2.933411592283208,0.0,-10.31263699773111,-6.633698020170775,-8.473167508950942,3337.3405290273936,103447.49937046424,90.86707845406237,0.079585636598514,7.158101851851851,7.158101851851851,0.071967592592592,-2.935031651549509,0.416260490355675,122.25799999999995,112.178,122.02239232,38.0,0.0,0.038626751647134,-0.09445891215372,0.09445891215372,0.038626751647134,1.5,2.0,2.333333333333333,-4.332589314065229e-16,-0.249041128767446,-1.1055644000397892e-16,-2.434296395453778,-2.622111516161257e-16,-2.358348923542186,-6.952955521753589e-17,-1.021209299479173,1.9654661324163831,4.589748131352594,212.1840343858093,13.414213562373096,12.816496580927726,4.449489742783178,6.707106781186548,6.07491495713053,3.224744871391588,0.370790811898598,2.112372435695794,0.125,1.1249999999999991,0.041666666666666,0.374999999999999,0.7000000000000001,900.1834886467037,0.8831311615075661,5.699999999999999,4.7,61.52996450977767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.29158018736481,0.0,25.11749933200252,0.0,13.7075855617022,21.587795952773448,0.0,0.0,0.0,13.70378423459136,11.409913770300316,0.0,0.0,0.0,0.0,0.0,0.0,21.587795952773448,11.409913770300316,0.0,0.0,27.41136979629356,0.0,0.0,0.0,0.0,0.0,25.11369800489168,0.0,0.0,21.587795952773448,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.7890910808768,0.0,0.0,0.0,-5.396296296296296,0.0,0.0,0.0,-5.870063303099018,0.143935185185184,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,2.4076,36.264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Diethoxyethane ",-0.77,-28.107848006697672,10.739560728359567,-28.408820478869075,1.4057263331269492,0.0,-10.824591980998775,-0.085051538363378,-5.454824575579786,3310.352632360655,68066.57571053653,84.60819514453758,0.0,7.253125000000001,7.253125000000001,3.472743055555556,-3.802083333333335,0.5024136978092381,118.17599999999992,104.06399999999998,118.099379688,50.0,0.0,0.069979293856111,-0.379346718645991,0.379346718645991,0.069979293856111,1.25,1.75,2.125,-1.6914727312057525e-15,-0.249075173962172,-0.182008649335388,-2.542192464892636,-0.033621338338476,-2.608921936389055,-8.374837228503749e-17,-1.091017402390825,2.085288875540385,5.435588512339747,353.1176927099458,18.414213562373096,17.816496580927726,3.8164965809277263,9.164213562373096,8.566496580927726,1.566496580927726,0.612372435695794,0.612372435695794,0.245790811898598,0.245790811898598,0.092697702974649,0.092697702974649,-0.08,9143.991719244588,0.866590672287033,6.92,5.92,70.46063906117574,9.473725907600098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,21.342521822853897,24.084038935194336,28.66434569398317,0.0,0.0,0.0,0.0,13.70378423459136,26.235940971665155,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.235940971665155,9.473725907600098,0.0,32.894404020974434,0.0,0.0,0.0,0.0,18.46,39.93972520625651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,19.19061978638308,106.29983772675736,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-21.79983772675737,0.0,1.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,1.0594,32.98599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,4,5-Tetrachlorobenzene",-5.56,-32.07823212,3.70245178,-32.34242529,0.0,0.0,-11.0416,-7.3391,-9.1903,5519.353738,192562.917345,117.206097,0.1045,7.306296296296296,7.306296296296296,0.045308641975307,-0.148765432098765,0.5666155547825661,215.894,213.878,213.891060784,54.0,0.0,0.06552901819983,-0.082655479596869,0.082655479596869,0.06552901819983,0.8,1.0,1.2,35.49316833344155,-0.0833396193394,1.481907904787547,-2.089901314816086,1.727879287125441,-1.860758405949427,6.190656575881397,-0.311715199931929,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,6.511857892036909,7.535573676110726,5.464101615137755,3.255928946018454,3.767786838055363,1.5059289460184542,3.017786838055364,0.824393044437798,2.151750561884824,0.412196522218899,1.075875280942412,0.379999999999999,416.3143647971509,5.958840226432232,3.185466950118093,1.7010964859316502,81.45440902735928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,12.08483741532659,0.0,22.832050367305744,2.74151711234044,46.40375956093006,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,2.74151711234044,12.08483741532659,20.090533254965305,0.0,0.0,0.0,0.0,0.0,0.0,32.1753706702919,0.0,0.0,0.0,0.0,0.0,0.0,49.14527667327051,14.612592592592591,22.310617283950613,0.0,-0.181234567901232,0.0,0.0,-0.29753086419753,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,4.3002,46.482000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-benzidine,-2.7,-37.65207661584598,3.259617864692591,-38.33696012426643,1.256431444095203,0.0,-9.206748692005156,-5.9471010463958764,-7.576949738401032,8504.33746167138,207701.13195755176,148.3801485235439,0.149250261598968,8.019161470143613,8.019161470143613,0.082606849085925,-0.7411598744436041,0.6689223545715061,184.24200000000008,172.14599999999996,184.100048384,70.0,0.0,0.156215750626908,-0.398728256510488,0.398728256510488,0.156215750626908,0.7142857142857141,1.071428571428571,1.357142857142857,10.466663804999252,-0.141923252970873,0.010721268437363,-2.301358285687366,0.15873639374414,-2.370132617073097,2.173309278501892,-0.6233405446497651,2.536571914362515,2.99865495904014,763.245211027157,20.082903768654763,18.89442719099992,6.894427190999917,11.928203230275512,9.486067977499792,3.6972135954999583,2.447213595499958,2.447213595499958,1.4736067977499792,1.4736067977499792,0.861803398874989,0.861803398874989,-1.96,293227.7133003068,2.340431769233124,3.419506492101808,1.689069008336599,100.26015125055352,11.439433951452546,0.0,5.647368313312802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16967483065318,35.29657781404717,11.374772549367124,10.96606844936176,16.613436762674564,11.374772549367124,0.0,0.0,0.0,0.0,11.439433951452546,48.33934966130636,0.0,11.126902983393991,11.439433951452546,11.374772549367124,0.0,0.0,0.0,0.0,0.0,10.96606844936176,48.33934966130636,5.647368313312802,11.126902983393991,0.0,52.04,70.84102519406747,0.0,0.0,11.439433951452546,0.0,0.0,0.0,0.0,0.0,0.0,16.613436762674564,92.33340110893865,0.0,0.0,0.0,-2.452661837921577,0.0,-5.880739271017047,0.0,0.0,0.0,0.0,14.0,4.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,2.0,2.0,3.0,0.0,0.0,0.0,2.0,2.518,60.70280000000001,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Ethirimol,-3.028,-46.152321941574456,3.332113008994334,-46.789512737721424,7.328771054727985,0.0,-9.977384992041124,-6.645272487500797,-8.31133333121679,10236.862722997745,226798.9195286312,153.1322648135357,0.110550077985581,12.850760109599392,12.850760109599392,0.56948082010582,-4.130404502078611,0.7777622124148631,209.2930000000001,190.141,209.152812228,84.0,0.0,0.255206902057394,-0.35601569202747,0.35601569202747,0.255206902057394,1.733333333333333,2.666666666666666,3.4,4.12195275079333e-16,-0.249205936088996,-1.147218575961187e-16,-2.587217850856304,-1.502409425644964e-16,-2.548579491998486,6.13972088424812e-19,-1.123893944865176,2.590670463284124,4.115561305558899,983.4129872633508,27.671208396324303,26.24988907696374,7.249889076963738,14.58123945894771,12.940192122731723,3.545764931731806,2.15097295765842,2.15097295765842,1.269919214574688,1.269919214574688,0.735333586614983,0.735333586614983,-1.32,2753760.940959248,2.059493894281404,5.534016093036588,3.07711128661102,116.94723093348313,5.309813353288376,0.0,2.823684156656401,5.948339280986494,5.559266895052008,0.0,9.771540454301077,4.983978520947208,0.0,0.0,13.22481701862506,26.44963403725012,41.05713462575516,0.0,26.12657961155013,5.948339280986494,0.0,9.960981791176462,0.0,39.67445105587517,11.80667303760432,21.61118356566929,0.0,0.0,10.869080248340383,5.948339280986494,0.0,0.0,16.45784147549241,6.372924901329379,6.851892117295679,61.00990897868937,4.794537184071822,2.823684156656401,0.0,0.0,57.78,79.2231130262927,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,26.12657961155013,143.41741208011365,0.0,15.481009070294782,-0.6117666997354491,-5.498183106575963,-1.5313029494205082,0.0,-12.196220199052998,-14.644281528956856,0.0,0.636363636363636,15.0,2.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,2.0,4.0,8.0,0.0,0.0,0.0,1.0,1.85272,62.370400000000025,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-p-terphenyl,-7.11,-45.65739969016946,3.420801368773848,-46.56492196724125,0.0,0.0,-10.249750783744908,-6.828945361077432,-8.539348072411173,14060.959683923931,354682.3044293574,192.81572240204,0.143749470442629,8.358942743764173,8.358942743764173,0.527211934156378,-0.7719057067271351,0.5794896680157821,230.3100000000001,216.19799999999995,230.109550448,86.0,0.0,0.062945852916314,-0.062225394893591,0.062945852916314,0.062225394893591,0.388888888888888,0.6666666666666661,1.0,10.838448726846837,-0.09352081067148,0.385289515288624,-2.283353002235415,0.477539426350228,-2.070314214217337,2.5577221134966983,-0.433612881168774,2.7629173944510823,2.504233333387175,1122.9800113868357,24.392304845413268,23.0,9.0,14.74957043532143,12.0,5.0,3.25,3.25,2.125,2.125,1.3125,1.3125,-2.339999999999999,6570217.564004674,3.357668970971978,4.886589848151719,2.184219548431714,127.21517853397434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.59386190728614,22.253805966787983,0.0,19.19061978638308,19.19061978638308,0.0,0.0,0.0,0.0,0.0,0.0,84.59386190728614,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,84.59386190728614,0.0,22.253805966787983,0.0,0.0,106.84766787407412,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,112.33148304399276,0.0,0.0,0.0,-2.150503905265809,0.0,-10.180979138726943,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.0,5.020600000000003,77.31400000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Hydroxybenzaldehyde ,-0.96,-26.15962977521464,2.962469471740443,-26.53260662936417,6.290191994883369,0.0,-10.883377595658242,-7.920920013567995,-9.40212240434176,2929.5463665767256,71464.3648082999,85.5831826973402,0.181405601085439,10.763419312169312,10.763419312169312,0.560185185185184,-1.302286470143612,0.5681374031144321,122.12299999999996,116.07499999999996,122.036779432,46.0,0.0,0.29309207505458,-0.507966219277298,0.507966219277298,0.29309207505458,1.666666666666666,2.333333333333333,2.777777777777777,11.282955509410463,-0.089363859737353,0.03491458075004,-2.181454072047387,0.160096567496037,-2.056693861141306,2.110832377306525,-0.750970016973701,2.155278611894285,3.662801825703774,400.97396588615584,11.748558665513928,10.316496580927726,4.316496580927726,6.9127900201215,5.066496580927726,2.158248290463863,1.306186217847897,1.306186217847897,0.704124145231931,0.704124145231931,0.352062072615965,0.352062072615965,-1.31,1638.0117450396567,1.836418584102432,2.3067636355503582,1.287705031935811,61.26859434526747,5.108808191107212,13.382482551785364,0.0,0.0,1.431199657232634,0.0,4.794537184071822,0.0,0.0,0.0,0.0,24.16967483065318,5.563451491696996,5.483034224680881,16.757138156030134,6.262212162331241,1.431199657232634,0.0,0.0,0.0,0.0,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,12.802220010671087,0.0,0.0,17.211781456619917,24.16967483065318,0.0,0.0,0.0,37.3,41.74485031796532,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,8.284992438083735,42.56211167800453,0.0,10.763419312169312,3.934625850340136,-0.6196296296296291,-0.560185185185184,-2.611388888888887,-1.302286470143612,0.0,0.0,0.0,9.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,2.0,2.0,0.0,0.0,0.0,1.0,1.2047,33.4943,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-5-methylcytosine,-1.458,-27.15986578,3.35900593,-27.52203093,10.202,0.0,-10.2408,-6.8818,-8.5613,2936.903724,67595.373054,83.391835,0.1095,11.011615646258504,11.011615646258504,0.005254629629629,-2.823148148148148,0.497919473696562,125.13099999999996,118.075,125.058911844,48.0,0.0,0.34636773905374,-0.383262790906368,0.383262790906368,0.34636773905374,2.333333333333333,3.222222222222222,3.888888888888889,11.364828896251204,-0.243491294491072,-3.949535586417786e-18,-2.282297588004717,5.35075741620308e-17,-2.417725054648186,2.059845464824754,-0.945114986738948,2.10427309069307,3.684489378082779,464.3157066909238,12.671208396324303,11.249889076963736,4.249889076963737,7.158589728137334,5.4137989204817,2.072158133981826,1.316591180210003,1.316591180210003,0.688500688417485,0.688500688417485,0.325220039631944,0.325220039631944,-1.32,1935.9312434376243,1.5902376586061222,1.889429224705073,1.072463407768812,61.7460173907328,10.696720245955524,5.817862777835028,4.235526234984602,0.0,0.0,5.689743398203474,0.0,4.794537184071822,4.983978520947208,0.0,0.0,6.851892117295679,15.848622371022415,1.37075855617022,9.718560459665484,5.817862777835028,0.0,9.960981791176462,0.0,6.851892117295679,5.719716975726273,22.22062728478705,0.0,0.0,11.409460373929749,5.817862777835028,0.0,0.0,9.960981791176462,0.0,6.851892117295679,11.046485716377877,10.967432394886584,4.235526234984602,0.0,0.0,71.77000000000001,30.095844995845937,4.794537184071822,0.0,10.696720245955524,0.0,0.0,0.0,0.0,0.0,4.983978520947208,9.718560459665484,49.45905565003779,0.0,14.0966619425548,0.0,-2.147384259259259,-0.7652777777777771,0.0,-0.90324074074074,-2.823148148148148,0.0,0.2,9.0,3.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,2.0,4.0,2.0,0.0,0.0,0.0,1.0,-0.33948,34.007099999999994,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,4,5,6-PCB",-7.92,-51.00611699,3.53228692,-51.55184728,2.869,0.0,-11.1416,-7.6093,-9.3755,14668.963463,478342.699107,192.53422,0.1888,7.951839254220207,7.951839254220207,0.055802469135801,-0.5304145320679711,0.407843716333189,326.43699999999995,321.39700000000005,323.8833885600001,88.0,0.0,0.080891665939557,-0.08191362995434,0.08191362995434,0.080891665939557,0.647058823529411,1.058823529411764,1.529411764705882,13.971797209061434,-0.093496921883973,1.198760024307346,-2.219075696359182,1.480426089948246,-2.005218657719864,5.532093038848766,-0.433029764944788,2.499719362818697,3.026914071477951,679.959813936206,16.928203230275514,12.889822365046136,11.669467095138408,10.10683602522959,6.694911182523068,6.084733547569205,2.944911182523067,4.834733547569205,1.959803852370983,4.236554414255809,1.199393044437798,2.526750561884824,-0.11,54493.88210944759,8.139277558005782,5.255925392825009,2.380024742795953,131.0296809608084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.21679298947905,5.563451491696996,5.563451491696996,31.96695934955773,6.853792780851101,58.00469945116258,0.0,0.0,0.0,0.0,0.0,55.3252601070231,0.0,11.126902983393991,0.0,0.0,0.0,58.00469945116258,0.0,0.0,0.0,6.853792780851101,30.21209353831648,25.11316656870663,11.126902983393991,0.0,0.0,30.21209353831648,0.0,0.0,36.24006955210062,0.0,0.0,0.0,0.0,0.0,0.0,64.85849223201369,38.87185955040452,30.02142367234959,0.0,-0.576172419585115,-0.248888888888887,0.0,-2.512666358724559,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,2.0,6.620600000000001,76.92800000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-benodanil,-4.21,-43.73927559426764,3.3207260404985632,-44.43137297086366,5.414591721455522,0.0,-10.651892846451188,-7.331112733051746,-8.991552789751466,12626.48980656276,424561.2189406006,182.91441043984943,0.164851884781544,12.664223998488282,12.664223998488282,0.053790325018896,-1.236175359032501,0.841714586543134,323.13299999999987,313.05300000000005,322.9807119400003,80.0,0.0,0.256234536921816,-0.321965931359585,0.321965931359585,0.256234536921816,1.125,1.75,2.5,11.282955509410442,-0.093501124186166,0.530303619439313,-2.28287079345002,0.589224477344521,-2.309995973342155,2.775175981194141,-0.43552041320335,2.6101099125082072,2.716843800902452,889.487819000787,20.082903768654763,17.73342635897305,9.890924650149367,11.928203230275512,9.03753357273646,5.169069122824665,2.579544997538065,3.658294143126226,1.555754192515653,2.3648160517067742,0.901345414193848,1.401739895232566,-1.359999999999999,328351.8269935325,4.143179752775135,5.115512288924944,2.605055575701967,121.9344234785695,5.309813353288376,0.0,1.4118420783282,0.0,5.9071797293515065,0.0,4.794537184071822,0.0,0.0,0.0,30.21209353831648,46.76054545772124,9.257568545748958,17.900278497228975,18.543206267932,34.18543663110312,0.0,0.0,0.0,0.0,5.309813353288376,63.515402131732046,0.0,0.0,5.309813353288376,5.687386274683562,0.0,22.590870627068057,5.9071797293515065,0.0,3.570182271065396,22.6948156813008,54.38176836896965,1.4118420783282,0.0,0.0,29.1,71.53978586470171,4.794537184071822,0.0,8.879995624353771,0.0,0.0,22.590870627068057,0.0,0.0,0.0,13.74866908386018,77.01915165094913,1.53735566473503,12.664223998488282,0.053790325018896,-1.2197940287226,-1.236175359032501,-6.031885584769564,0.0,0.0,0.0,0.0,16.0,1.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,1.0,3.0,2.0,0.0,0.0,0.0,2.0,3.543500000000001,73.55420000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Riboflavin,-3.685,-82.81266634307217,1.573756685913013,-83.76601549077854,16.929164600355588,0.0,-10.566988762411984,-8.993207367381356,-9.780098088211169,24641.27427546052,573026.3720858677,237.77167590509472,0.8133079269293061,12.983734587422356,12.983734587422356,0.32170918367347,-4.582996976568407,0.328412159456042,376.3689999999998,356.2090000000002,376.1382843600005,144.0,0.0,0.349447600444015,-0.393579140155051,0.393579140155051,0.349447600444015,1.333333333333333,2.148148148148148,2.851851851851851,11.419873312787107,-0.246051617392304,1.3876559144072131e-16,-2.634748928108306,1.344881254635949e-16,-2.8112593777748263,1.573045707423377,-1.091015328654205,2.971015484590623,2.84970160886738,1810.0619646121056,36.6708439173948,32.73834412478301,12.73834412478301,21.12841059870731,16.31741280849681,6.737206051141401,4.829212241680143,4.829212241680143,3.151741337766599,3.151741337766599,2.008980607722502,2.008980607722502,-2.66,2776470155.223767,6.174619759861666,7.158061106278338,3.4706544201766683,180.7964718255645,25.0023324122202,18.24005408084997,12.930174571176588,5.724798628930537,5.559266895052007,5.689743398203474,9.771540454301077,9.77851570501903,4.983978520947208,0.0,0.0,36.91552463331194,8.224551337021321,36.42607336799674,42.40845318531037,11.033401435232523,5.724798628930537,19.512059959915025,0.0,38.44069799975726,6.558985242916289,44.0498250601197,0.0,11.518332492848389,11.24901029325548,0.0,0.0,0.0,70.47113067704069,6.496859684315945,13.70378423459136,31.688281325947287,21.67391178347023,1.4118420783282,22.551733928080907,0.0,161.56,106.98917113295978,9.589074368143644,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,30.403189806323265,27.69801904981204,159.69008697716495,0.0,31.952405028216265,15.598684606827174,-10.277665329382954,-1.435041388468967,-2.922843177662351,-13.5262863234966,-15.662673726530883,0.0,0.411764705882352,27.0,5.0,10.0,0.0,2.0,2.0,1.0,0.0,1.0,9.0,5.0,10.0,11.0,0.0,0.0,0.0,3.0,-1.7235599999999982,95.6209,0.0,4.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Fluorobromobenzene,-2.7,-23.68911354,4.14099362,-23.9866981,5.546,0.0,-11.2021,-7.0612,-9.1316,2938.34416,97604.256567,86.752322,0.0587,12.874699074074076,12.874699074074076,0.22824074074074,-0.957407407407407,0.567895666109502,175.0,170.96799999999996,173.948040448,42.0,0.0,0.136873058108331,-0.205761677963331,0.205761677963331,0.136873058108331,1.5,2.125,2.875,12.811560575673946,-0.092695252111584,0.634831798443095,-2.117109768902602,0.78829672044258,-1.964707379323172,2.906118279170986,-0.421683523912319,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137752,7.755928946018455,5.341925485133158,5.464101615137755,3.877964473009227,2.670962742566579,1.127964473009227,1.9209627425665792,0.599696522218899,1.146058243522812,0.281991118252306,0.480240685641644,-0.37,416.3143647971509,2.479660165211535,2.2660930762188523,1.068080159721196,61.08436812873583,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,12.08483741532659,28.01478131327594,0.0,9.955753740513297,9.8734492723557,15.929943897949348,0.0,0.0,0.0,0.0,0.0,34.45961518753149,0.0,0.0,0.0,4.39041504767482,0.0,15.929943897949348,0.0,0.0,5.817220841045895,5.483034224680881,28.64239434648559,0.0,0.0,0.0,0.0,29.98689567169908,4.39041504767482,0.0,4.472719515832414,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.483034224680881,41.0150462962963,2.729074074074074,0.0,0.0,0.0,-0.957407407407407,-2.036712962962962,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.5882,34.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dichlorophenol ",-1.55,-28.063826986164035,3.86570745642768,-28.36215721767476,2.436950702033773,0.0,-10.610325051322173,-6.744623472783992,-8.677524262053081,3760.714066477359,114813.2339632956,96.73303054075504,0.064956579093507,7.295185185185185,7.295185185185185,0.212222222222221,-0.387962962962962,0.622739722153386,163.00300000000004,158.971,161.963920108,48.0,0.0,0.29317412865553,-0.506393779244661,0.506393779244661,0.29317412865553,1.555555555555555,2.333333333333333,3.0,12.875672633047987,-0.088903498859572,0.6584900575484061,-2.144615351022899,0.913513456051893,-1.922881654701291,4.25071051156851,-0.749021383719355,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,8.164177236482317,5.676035128519226,6.00210641759854,3.990336908705022,2.838017564259613,1.332088618241158,2.088017564259613,0.7046201466111021,1.159736294601375,0.350879297417432,0.6827186767791891,-0.4,701.8677369106731,3.128848576467624,2.4602853745541022,1.501234567901234,68.5387215842548,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,23.20187978046503,18.127256122989884,5.022633313741326,9.134908982251988,9.221083859617874,23.20187978046503,1.431199657232634,0.0,0.0,0.0,0.0,28.17252275047253,0.0,5.749511833283905,0.0,0.0,5.749511833283905,23.20187978046503,6.540007848339846,0.0,0.0,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,20.23,0.0,0.0,0.0,33.92203458375644,0.0,0.0,0.0,0.0,0.0,5.108808191107212,28.74535510620833,28.423433799445707,11.076535336356764,0.0,3.590802469135803,0.0,-0.318456790123456,-1.050092592592591,0.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,2.699,38.12680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Permethrin,-6.291,-76.46292319890195,3.373909550450714,-77.49548551023318,4.70379476432239,0.0,-10.409128240634864,-7.03520414095429,-8.722212475877178,28760.60091022552,750373.690758967,264.1620175041346,0.162532275985535,13.505803406179243,13.505803406179243,0.8404080837536271,-3.920298188139064,0.557317751216859,391.2939999999998,371.1340000000002,390.0789498600005,136.0,0.0,0.309957644252511,-0.46056326507769,0.46056326507769,0.309957644252511,1.307692307692307,2.038461538461538,2.730769230769231,11.154513356573077,-0.244322203247327,1.834824458814269e-16,-2.471331470816079,0.048561970753312,-2.414867244908048,2.03251687829253,-1.046207243133409,3.417441836918629,2.266286894294982,1637.5795234291843,36.07446760021749,32.48067381741004,13.992531709446952,20.53321049856777,16.648585199168885,7.404514145187339,4.637302794810211,5.586695839248009,2.8901543658467,3.079136602351314,1.7557899962053831,1.944772232709997,-1.969999999999999,1858257784.2196896,6.015333314391444,7.728056373419576,4.404971318880294,191.17209718559403,9.473725907600098,22.549477083642024,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,67.11775755337285,47.0941462231456,10.96606844936176,22.343060359405715,41.68343421507634,29.17118506841688,0.0,0.0,17.202905840122938,20.262769477507646,0.0,70.48875978086014,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,23.20187978046503,5.969305287951849,16.09038538078816,17.202905840122938,46.68240684969278,64.92530828916315,0.0,0.0,0.0,35.53,125.42276405301044,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,55.35391385766953,169.99744547944312,11.09468321572964,13.505803406179243,0.0,-5.1780197650572894,-11.958070976282404,-11.034031553609042,0.0,-11.705587584181044,0.0,0.285714285714285,26.0,0.0,3.0,1.0,0.0,1.0,2.0,0.0,2.0,3.0,0.0,5.0,8.0,1.0,0.0,1.0,3.0,6.113300000000004,103.30400000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-piroxicam,-4.16,-67.07497303,2.18652907,-67.94948398,6.726,0.0,-10.4292,-8.2426,-9.3359,19723.071424,505677.144889,220.709505,0.3908,13.340426895301531,13.340426895301531,0.350049603174603,-5.482459831926594,0.8701839218107901,331.35299999999984,318.2490000000001,331.0626768960004,118.0,0.0,0.29325192949968,-0.50486154890475,0.50486154890475,0.29325192949968,1.391304347826087,2.17391304347826,2.956521739130434,12.606268277044595,-0.243327893714198,0.5072912955413691,-2.4300739922473262,0.5532956756494221,-2.528409501214916,2.566823941353322,-0.919018808671559,2.785531255205232,2.47004669725011,1458.2978595121422,27.65181786940711,23.882882238819192,11.699378819746917,16.404713081592167,12.075382627327878,7.159984070164698,3.990468571535475,5.713997913325762,2.661165731263848,4.146550236950217,1.6865038750670531,2.852130742041672,-2.869999999999999,29141737.73845622,5.969217662443487,5.39806365657447,2.423248611729203,150.90805056939385,10.418621544395588,5.817862777835028,12.86804626304021,0.0,17.361670539991724,0.0,9.099753175368056,13.401775505276143,0.0,0.0,18.127256122989884,24.16967483065318,22.824449271304665,15.861551924879532,34.81132855570859,27.50749853225029,1.431199657232634,9.289194512243444,0.0,4.895483475517775,12.28564025357062,59.73031696921065,0.0,0.0,5.309813353288376,5.817862777835028,0.0,0.0,35.69880631731334,14.817828337479405,0.0,20.641795609569414,59.06234895303143,1.4118420783282,7.19036452888881,0.0,99.6,103.41434186855724,13.212334168400758,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,10.09278671205442,17.921385853433254,126.78843088869154,0.0,15.388443073714534,3.957056222180229,-2.5945229696817,-4.231426366843033,-7.128158493429749,-0.939445436117514,-3.757917086587723,-5.482459831926594,0.066666666666666,23.0,2.0,7.0,0.0,1.0,1.0,1.0,1.0,2.0,5.0,2.0,8.0,4.0,0.0,0.0,0.0,3.0,1.581,83.80630000000004,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Propanoyloxymethylphenytoin,-4.907,-72.0584951060598,3.719200508290048,-73.08014256111649,3.425595504686017,0.0,-11.017722909042856,-7.298506866856867,-9.15816117380871,22676.11060731322,543828.9056414597,234.5369605815981,0.142031232322246,14.183166217876035,14.183166217876035,0.540451034580498,-4.161142998866215,0.670826859224239,338.3629999999997,320.21900000000005,338.1266570560005,128.0,0.0,0.327866400760984,-0.443603384611387,0.443603384611387,0.327866400760984,1.2,1.76,2.28,11.282955509410453,-0.247559202084239,2.1288722285301087e-16,-2.421834378328041,0.05798811275199,-2.566413852445165,2.12492857214595,-1.04748132713677,3.088069019305961,2.505778657930656,1461.1267520527715,33.522061357410195,30.02742035285537,12.02742035285537,19.326756257280778,15.335868310409513,6.388654714909553,4.351157186467223,4.351157186467223,3.022532460147898,3.022532460147898,1.995547573630731,1.995547573630731,-3.149999999999998,535320161.3726096,5.423412469007336,6.764279068522815,2.865146636965104,170.29259399151653,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,67.27607919392864,11.126902983393991,13.226717682180478,16.44910267404264,43.83521203923748,17.907599529641427,0.0,10.209723084138854,0.0,18.763742271008404,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,47.65461545691282,60.42418707663295,1.4118420783282,0.0,0.0,75.71,125.11507497071852,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,24.71473753322194,146.68841382437404,0.0,39.23831567560959,-0.540451034580498,-6.290245496346686,-4.616152940106764,-14.16070479028434,-3.912998413214638,-7.906176825450699,0.0,0.210526315789473,25.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,6.0,0.0,1.0,1.0,3.0,2.3927,90.29170000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Cyclopentane ,-2.64,-15.81437767,13.1703606,-16.04904146,0.005,0.0,-11.2521,1.9182,-4.667,1541.128061,32652.626563,58.209188,0.0,7.239583333333334,7.239583333333334,3.229166666666666,-3.229166666666667,0.408361929223027,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.026652986394557,-0.053305972789115,0.053305972789115,0.026652986394557,0.8,1.0,1.2,-0.132520874129639,-0.188618762674572,-0.739857928449399,-2.476650072920537,-0.698678117214334,-2.329977460609986,-0.400937181879609,-1.037770970061197,2.041115334789216,3.552840724664296,198.5300304007076,12.5,12.5,2.5,6.25,6.25,1.25,0.625,0.625,0.3125,0.3125,0.15625,0.15625,0.0,806.2405572417405,0.355555555555555,1.44,0.64,47.24289333356492,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.86462450664689,0.0,13.7075855617022,0.0,13.7075855617022,0.0,0.0,0.0,0.0,31.86462450664689,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.57221006834913,0.0,0.0,0.0,0.0,0.0,31.86462450664689,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,72.39583333333334,0.0,0.0,0.0,0.0,0.0,0.0,-16.145833333333336,0.0,0.0,1.0,5.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.9505,23.085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Toluidine,-2.21,-22.4912573,3.86287986,-22.89164945,2.854,0.0,-9.4888,-5.6259,-7.5574,3086.15627,72769.993301,88.337096,0.0582,7.478449074074074,7.478449074074074,0.111550925925925,-2.813425925925925,0.500281999627885,107.15599999999996,98.084,107.073499288,42.0,0.0,0.156225028023305,-0.398514098036842,0.398514098036842,0.156225028023305,1.75,2.625,3.375,4.316240116965122e-32,-0.243516474800797,-7.754496513697527e-18,-2.329701608949898,-9.129606383904426e-17,-2.384720125955753,1.0644729710430367e-16,-0.944981425572056,2.171245342346796,3.790302051928756,449.8831956932144,13.54145188432738,12.947213595499958,3.9472135954999583,7.586110083065902,6.368033988749896,1.9736067977499792,1.223606797749979,1.223606797749979,0.667705098312484,0.667705098312484,0.305901699437494,0.305901699437494,-0.98,3005.0035538079665,0.9912999200437652,1.8646221994975432,0.808016780809638,61.8970836968933,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.45776231665597,9.799661943194222,5.483034224680881,12.418994049847942,5.687386274683562,0.0,0.0,0.0,6.851892117295679,5.719716975726273,29.733126322350174,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,6.851892117295679,15.158761384888534,24.16967483065318,2.823684156656401,0.0,0.0,26.02,42.27240471432941,0.0,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,12.418994049847942,65.34965277777778,0.0,0.0,0.0,-1.482384259259258,0.0,-2.803842592592591,0.0,-2.813425925925925,0.0,0.142857142857142,8.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.57722,35.59139999999999,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Estragole,-2.92,-31.556931948766813,4.149823362515439,-32.07496491876824,1.521999520143909,0.0,-10.159191662667864,-6.009368562061015,-8.08428011236444,5585.648680458862,131873.51797465165,118.13741636692252,0.053446763035904,7.751705994897959,7.751705994897959,0.868155706727135,-3.026758616255144,0.598020871547916,148.2050000000001,136.10899999999998,148.088815004,58.0,0.0,0.11837811291181,-0.496768215747728,0.496768215747728,0.11837811291181,1.9090909090909087,2.727272727272727,3.363636363636363,-1.7217873547096412e-18,-0.24319300248194,-3.879365338267762e-17,-2.353920980351411,-2.691361496905865e-17,-2.287096558330627,6.206367602647293e-17,-0.943025048145919,2.388581866115745,3.717987359176115,625.7808551519369,18.32590893470356,17.408248290463863,5.408248290463863,10.21393716790748,8.658248290463863,2.658248290463863,1.556186217847897,1.556186217847897,0.8916241452319311,0.8916241452319311,0.477062072615965,0.477062072615965,-1.24,40116.23244141395,1.581758758650519,3.814282937664862,2.114270889670092,84.17475977641972,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,18.136909161362155,24.021213808352964,2.74151711234044,20.745538020584785,21.185965627842688,0.0,0.0,0.0,0.0,6.372924901329379,7.037952458882589,42.316237030387605,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,7.037952458882589,6.372924901329379,0.0,22.01255416573964,36.75278553869061,0.0,0.0,0.0,9.23,61.47662622388348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,93.10368437421266,0.0,0.0,0.0,-0.868155706727135,-0.8684901738473151,-4.888044257054672,-2.933420138888889,-1.185482148106156,-3.026758616255144,0.2,11.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,1.0,2.4237,46.89500000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-karbutilate,-2.93,-61.75990642237511,3.918910487795086,-62.57805579573755,6.979944170498463,0.0,-10.197130141934288,-6.278200321488013,-8.237639935702397,16395.24931506075,370886.9222552575,195.58690845636303,0.084607104210072,12.792996147571364,12.792996147571364,0.6445581774376401,-4.256155347169733,0.8739762197870101,279.3399999999996,258.172,279.1582915320006,110.0,0.0,0.412506032289826,-0.410265891854852,0.412506032289826,0.410265891854852,1.4,2.15,2.8,1.296384289288973e-15,-0.248043948378344,-5.0776216890168015e-18,-2.649768933199484,-5.221570952085193e-17,-2.750747391898836,2.7382353646575433e-16,-1.099015333095714,2.695482124692018,3.869595835561282,1130.2340215965664,33.05795974227243,30.566385657891463,9.566385657891464,17.884657471562505,15.026171356177496,4.63174416517758,3.097701911601237,3.097701911601237,1.4359639867136451,1.4359639867136451,0.8168934169102051,0.8168934169102051,-2.239999999999999,57150086.41257411,3.320652678865257,6.273280737625864,5.600510907947312,148.2675812696844,20.25639939122728,5.749511833283905,2.823684156656401,0.0,0.0,12.124354583276489,0.0,9.589074368143644,0.0,0.0,6.042418707663295,32.640513767213626,51.78176237784804,5.483034224680881,43.19403404583429,17.81174085796005,0.0,10.209723084138854,0.0,26.094601604270384,19.261467153852863,24.16967483065318,0.0,5.749511833283905,15.356489660376802,15.276460642827209,5.749511833283905,0.0,36.5148433670748,0.0,0.0,46.60008891912125,24.16967483065318,2.823684156656401,0.0,0.0,70.67,103.29671936415924,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,28.868096723890577,163.53239691332567,0.0,24.70585574228161,-1.722547375489068,-5.684342351137987,-1.529497354497354,-7.751490064485646,-2.437108948517678,-19.77993322814624,0.0,0.428571428571428,20.0,2.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,2.0,6.0,4.0,0.0,0.0,0.0,1.0,2.667,78.06040000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-3-Methyl-1-Butene,-2.73,-15.772852126497376,5.422949826874735,-16.042895916144694,0.486343648600511,0.0,-10.815623775182331,-5.392676164051433,-8.104192504902436,1655.4954605451255,35679.19340152783,62.58324229623816,0.009355211713316,7.349537037037037,7.349537037037037,1.280324074074073,-3.28900462962963,0.412737285787,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.057236125533736,-0.10282410978035,0.10282410978035,0.057236125533736,2.6,3.4,3.6,-0.073551935361868,-0.244771972841405,-0.555302923212034,-2.535766510839034,-0.5273172143075641,-2.429255374617365,-0.221918877405161,-1.091984230773653,1.9648507286425168,5.772015101252134,248.51778521956263,12.654700538379252,12.5,2.5,6.354059275497024,6.0,1.0,0.5,0.5,0.125,0.125,0.0,0.0,-0.26,644.4710389947458,0.351194803048505,2.007379679144385,3.740000000000001,47.559121454909885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,19.75585598062693,5.893957685363079,9.59530989319154,4.11227566851066,13.7075855617022,0.0,0.0,0.0,5.893957685363079,13.70378423459136,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,27.41136979629356,12.583110708037434,0.0,0.0,0.0,0.0,32.18085262799187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.49606481481482,0.0,0.0,0.0,0.0,-3.223379629629629,-1.331018518518517,0.0,-7.858333333333334,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.8284,25.03499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Hydroxypyridine,1.02,-20.24614714,3.60700322,-20.54015001,0.77,0.0,-10.3574,-6.7504,-8.5539,1840.192905,44166.843893,67.764027,0.0768,7.134490740740741,7.134490740740741,0.41574074074074,-0.459953703703703,0.5163288713332981,95.10099999999996,90.06099999999999,95.03711378,36.0,0.0,0.294831699755058,-0.493268447785081,0.493268447785081,0.294831699755058,1.8571428571428568,2.857142857142857,3.714285714285714,11.198805376490876,-0.092685014923183,0.326510759017706,-2.114402860206198,0.382235349090651,-1.969780594871004,1.707909140726393,-0.7506980745481691,2.075422390606102,3.387046329011766,315.1971560129017,9.300964908321223,8.355461885963821,3.355461885963821,5.574586062669974,4.059586031195753,1.651337740731889,0.9037593621584612,0.9037593621584612,0.445281380516725,0.445281380516725,0.21934153997711,0.21934153997711,-1.05,454.5175035427365,1.215903546631638,1.5989312147404382,0.891824957300346,48.5568076116058,5.108808191107212,0.0,0.0,5.879988336435371,1.431199657232634,0.0,0.0,4.983978520947208,0.0,0.0,6.042418707663295,6.042418707663295,12.215313918478056,5.483034224680881,10.591842415788092,0.0,1.431199657232634,4.983978520947208,0.0,0.0,0.0,24.30015133380465,0.0,5.879988336435371,0.0,0.0,5.879988336435371,0.0,11.523986369287057,0.0,0.0,5.483034224680881,24.30015133380465,0.0,0.0,0.0,33.120000000000005,30.180139670240017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.09278671205442,6.914233881913516,34.821527777777774,0.0,3.313518518518518,3.889675925925925,0.0,-0.41574074074074,-1.315694444444443,-0.459953703703703,0.0,0.0,0.0,7.0,1.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,0.787199999999999,25.90179999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethane,-1.36,-7.33617193,15.46552646,-7.45385546,0.0,0.0,-11.789,3.6765,-4.0562,360.270641,7064.341131,28.420053,0.0,6.354166666666667,6.354166666666667,2.8125,-2.8125,0.372785555157605,30.07,24.022,30.046950192,14.0,0.0,0.022754127806863,-0.068262383420591,0.068262383420591,0.022754127806863,2.0,2.5,2.5,-0.221173784813049,-0.265507992543416,-1.325636843327901,-2.345014713629322,-1.249729686016917,-2.210404544301201,-0.707867813711022,-1.134966339482366,1.2532975784630431,4.020391543176799,61.50977500432693,7.0,7.0,1.0,3.25,3.25,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.30605883387173,0.040816326530612,0.0,0.0,23.534016143233035,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,0.0,8.224551337021321,0.0,8.224551337021321,0.0,0.0,0.0,0.0,13.70378423459136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.92833557161268,0.0,0.0,0.0,0.0,0.0,13.70378423459136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,38.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-5.625,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0262,11.348000000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dichlorobenzene",-3.05,-23.98551983,4.27387068,-24.27711131,3.703,0.0,-10.9655,-6.6917,-8.8286,3330.55735,103741.345064,91.992634,0.0545,7.215185185185185,7.215185185185185,0.136419753086419,-0.366296296296296,0.5285863388321961,147.00400000000002,142.97199999999998,145.969005488,42.0,0.0,0.063895013631917,-0.082713195464924,0.082713195464924,0.063895013631917,1.125,1.5,1.875,12.840193801512068,-0.092695195898101,0.6439561516013601,-2.124733921027142,0.8159267986487541,-1.927708165766961,4.080283411475878,-0.419020574307112,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137752,7.755928946018455,5.267786838055363,5.464101615137755,3.877964473009227,2.633893419027681,1.127964473009227,1.883893419027681,0.599696522218899,1.263375280942412,0.281991118252306,0.47097335475692,-0.2,416.3143647971509,2.590290146509623,2.381840899625155,1.145679012345678,63.65781757393157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.286717195791624,12.08483741532659,0.0,15.52830085216353,5.483034224680881,23.20187978046503,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,5.483034224680881,24.16967483065318,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,28.79901234567901,11.034814814814812,0.0,-0.272839506172838,0.0,0.0,-1.338765432098764,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.9934000000000003,36.46200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-mercaptobenzothiazole,-3.18,-26.956569503201035,3.1406437397402502,-27.337422184518083,2.184749319576755,0.0,-10.579306228044851,-7.438592597075288,-9.008957187727002,5360.788305132803,173516.52814039847,119.8300017368978,0.155650724706179,7.623287037037036,7.623287037037036,0.079814814814814,-0.278397581254723,0.594971930716036,167.25800000000004,162.218,166.98634116,50.0,0.0,0.147558117313796,-0.22990889011131,0.22990889011131,0.147558117313796,1.6,2.5,3.4,12.763121698203893,-0.092695272346598,0.581661309258102,-2.089820650405457,0.6729646224282431,-1.914493533298355,3.4567391426754552,-0.416876507497529,2.672014540674768,2.90428913608516,492.8954455478688,11.162772227887023,9.763710176427685,6.396703338283135,7.057749310264368,4.967834321659616,3.784330902587341,1.657503933641254,3.301691407673826,1.026971795483632,2.133701790950939,0.6484280972220591,1.596677493916198,-0.54,3313.298030436713,2.832780233260645,2.251704688280161,0.91356713998467,74.8338939346352,0.0,5.463454853705734,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,23.869481916091715,12.08483741532659,12.08483741532659,0.0,15.69965485876624,5.483034224680881,34.08610255017708,1.123799173032188,4.983978520947208,0.0,4.3396556806735465,0.0,24.16967483065318,0.0,0.0,0.0,0.0,0.0,23.869481916091715,6.107777693979397,0.0,0.0,5.483034224680881,28.509330511326723,0.0,10.216620634085364,0.0,12.89,0.0,0.0,0.0,29.68637554826944,21.57227163529963,11.336785877934735,0.0,0.0,0.0,4.983978520947208,6.6068333977130695,38.04646352985639,1.806396447467875,3.976666666666666,0.0,0.250694444444444,0.0,-0.7468877551020401,0.0,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,2.0,3.0,1.0,3.0,1.0,0.0,0.0,0.0,2.0,2.585,46.87200000000002,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-"2,2',3,3',4,4',5,5',6,6'-PCB",-11.6,-71.23956046,3.47214461,-71.7171403,0.0,0.0,-11.3439,-7.8718,-9.6079,26411.51266,966595.481733,255.478774,0.2947,6.202787855883093,6.202787855883093,0.000449665462893,-0.011980032753841,0.271030965449786,498.66200000000026,498.66200000000026,493.6885268,118.0,0.0,0.080891695602067,-0.081911756095716,0.081911756095716,0.080891695602067,0.227272727272727,0.363636363636363,0.5454545454545451,35.50800599393074,10.048421849614394,2.27133397593496,-2.171051332121636,2.546145360293441,-1.912862249258996,6.593590588298849,1.604946099954023,2.499719362818697,3.026914071477951,669.959813936206,16.928203230275514,9.77964473009227,17.33893419027682,10.10683602522959,5.139822365046135,8.91946709513841,3.8898223650461343,7.669467095138411,2.669607704741967,7.223108828511613,1.648786088875597,4.303501123769647,1.339999999999999,54493.88210944759,19.66192528605641,7.296647595353457,3.103060832244112,175.52115959437774,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,116.00939890232512,0.0,11.126902983393991,50.226333137413256,0.0,116.00939890232512,0.0,0.0,0.0,0.0,0.0,50.226333137413256,0.0,11.126902983393991,0.0,0.0,0.0,116.00939890232512,0.0,0.0,0.0,0.0,0.0,50.226333137413256,11.126902983393991,0.0,0.0,0.0,0.0,0.0,61.35323612080724,0.0,0.0,0.0,0.0,0.0,0.0,116.00939890232512,0.0,60.858419137202205,0.0,-0.049530248313311,0.302222222222223,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,2.0,9.8876,101.978,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methoxsalen,-3.664,-46.05717935,2.39230878,-46.6496344,9.885,0.0,-10.4382,-8.0459,-9.2421,8134.36048,201148.148566,141.348482,0.273,11.654901423532376,11.654901423532376,0.26990835222978,-2.98514987244898,0.58635903351171,216.19200000000004,208.128,216.042258736,80.0,0.0,0.335825577944671,-0.48967879538466,0.48967879538466,0.335825577944671,1.3125,2.1875,3.0625,12.556649459285689,-0.243097567166354,0.5385126593357691,-2.230674688882273,0.621730147625547,-2.264220074802819,3.261505872497803,-0.942502648095396,2.755259232680871,2.636632457549558,1045.785007582857,17.97217330464553,15.632993161855453,7.6329931618554525,11.025563124717014,8.178869016623521,4.178869016623521,2.933078204724924,2.933078204724924,2.032089689851675,2.032089689851675,1.391517841645093,1.391517841645093,-2.229999999999999,171448.76101279992,3.9742700264011663,3.131017244031065,1.129271812822484,101.27365171634295,13.571164827906742,1.37075855617022,11.166040283284485,5.749511833283905,0.0,5.625586319077987,0.0,4.794537184071822,0.0,0.0,0.0,18.127256122989884,16.814867136592888,22.87247698691487,24.5372332772685,21.93848871221408,0.0,0.0,0.0,0.0,7.037952458882589,40.82901296864373,0.0,5.749511833283905,10.362449272878036,0.0,5.749511833283905,0.0,7.037952458882589,0.0,0.0,10.96606844936176,44.03772852367244,0.0,21.93848871221408,0.0,52.58,59.98798036002289,4.794537184071822,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,24.5372332772685,75.00766813901487,0.0,11.654901423532376,-0.644306500377928,-2.187340325018896,-0.617037037037036,-2.496488095238094,-0.64891439909297,0.0,-2.98514987244898,0.083333333333333,16.0,0.0,4.0,0.0,0.0,0.0,1.0,2.0,3.0,4.0,0.0,4.0,2.0,0.0,0.0,0.0,3.0,2.5478,58.80800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Acetamide,1.58,-13.83274983,5.23907454,-13.99658782,5.464,0.0,-10.8531,-5.6141,-8.2336,670.894132,14320.90828,38.763323,0.0105,10.15277777777778,10.15277777777778,0.451388888888888,-2.8576388888888893,0.401030922755383,59.06800000000001,54.028,59.03711378,24.0,0.0,0.213790179592175,-0.369920587912653,0.369920587912653,0.213790179592175,2.75,3.5,3.5,2.8276490817763713e-16,-0.243437125107807,-1.7028276189189818e-17,-2.220256649540282,-1.789364130572905e-16,-2.533016603207194,4.8215656157734455e-34,-0.931202988701522,1.615171310247296,4.055701378201076,116.61662740247264,7.654700538379251,6.855461885963821,1.855461885963821,3.854059275497023,3.072158133981826,0.6777309429819101,0.305152564408482,0.305152564408482,0.0,0.0,0.0,0.0,-0.53,50.0703106176662,0.379386766163269,0.874858299595141,1.156009255962974,31.746571704598377,5.719716975726273,0.0,2.823684156656401,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,10.96416778580634,0.0,11.730497009238883,5.9071797293515065,0.0,0.0,5.719716975726273,6.851892117295679,0.0,0.0,0.0,0.0,5.719716975726273,0.0,0.0,0.0,5.9071797293515065,4.794537184071822,0.0,10.96416778580634,0.0,2.823684156656401,0.0,0.0,43.09,18.47878882237346,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.935959825167062,31.57060185185185,0.0,10.15277777777778,0.0,-0.451388888888888,-1.497685185185184,0.0,0.0,-2.8576388888888893,0.0,0.5,4.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,0.0,-0.5084000000000001,14.8684,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Methylnaphthalene,-3.7,-28.64583355,3.18121374,-29.20070988,0.8160000000000001,0.0,-10.0846,-6.9034,-8.494,5474.846945,135496.931134,119.190692,0.1279,7.841666666666666,7.841666666666666,0.339699074074073,-2.822363945578231,0.529725659115002,142.20100000000008,132.12099999999998,142.07825032,54.0,0.0,0.062933917804223,-0.061629380430012,0.062933917804223,0.061629380430012,1.09090909090909,1.9090909090909087,2.818181818181818,10.116204356575214,-0.243509702250392,-1.805901906353464e-16,-2.300132666269054,2.898113198892719e-17,-2.138291433896144,1.975184776838618,-0.9445980232420832,2.378156482682406,3.262528042810912,750.3989408895726,16.273502691896258,15.5,5.5,9.496793685588862,8.0,3.0,2.0,2.0,1.3125,1.3125,0.8125,0.8125,-1.299999999999999,26780.42015148657,1.713442554085276,2.387074829931972,1.006320698806977,80.52771476730686,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.29693095364306,23.187792037922268,4.11227566851066,9.59530989319154,13.7075855617022,10.772448428929591,0.0,0.0,0.0,6.851892117295679,0.0,47.86038244534006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,19.2710370533992,42.29693095364306,0.0,10.772448428929591,0.0,0.0,54.71227456263573,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,76.4519109032502,0.0,0.0,-0.72210648148148,-0.619907407407407,0.0,-4.370866402116401,0.0,-2.822363945578231,0.0,0.09090909090909,11.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,3.148220000000002,48.68500000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Napropamide,-3.57,-58.20485240601331,3.074471439663321,-59.08038598211159,5.076387725547007,0.0,-10.014818164325003,-6.940330128736426,-8.477525531567949,17311.08410956014,404215.01528956846,204.32017844885831,0.160962172485523,13.652380374989498,13.652380374989498,0.805703971403376,-4.389513062169315,0.832966126778345,271.3599999999997,250.19199999999992,271.15722891200045,106.0,0.0,0.262824733362356,-0.480248575094858,0.480248575094858,0.262824733362356,1.35,2.1,2.85,9.36320851191175e-16,-0.249006329413908,-1.424786274434101e-16,-2.615620936710869,-7.448485158968201e-17,-2.721075170318835,2.1914149553394166e-16,-1.078124025009256,2.783331343064768,3.103290700895726,1356.2931560781024,32.63531001146206,30.763710176427686,9.763710176427685,17.996629238358583,15.533192828945731,5.033192828945731,3.249479921863259,3.249479921863259,2.103157492569284,2.103157492569284,1.242867147767885,1.242867147767885,-2.029999999999999,98858947.14255644,3.239242524838336,6.417232515109922,2.926558785752794,149.20694395528645,9.636772684650529,5.749511833283905,6.080018026949988,0.0,5.9071797293515065,0.0,4.794537184071822,0.0,0.0,0.0,36.25451224597977,31.984319274015128,36.19980481330956,10.96606844936176,38.3173298174465,16.679628158281098,0.0,4.899909730850478,0.0,26.635694378837027,12.99371936863189,42.29693095364306,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,29.88082685578386,4.794537184071822,0.0,49.341606031461694,42.29693095364306,0.0,10.772448428929591,0.0,29.540000000000003,109.25539442352746,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.52279263337467,169.24788461276506,0.0,12.52836445998152,-1.764140841521793,0.0,-4.091730022255814,-7.356564964758731,-4.389513062169315,-20.84096684870766,0.0,0.352941176470588,20.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,3.0,8.0,0.0,0.0,0.0,2.0,3.475500000000002,81.96600000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,3-Dimethyl-2-butanol",-0.62,-24.064129051593,11.985230308493511,-24.374940830375536,2.182459397834677,0.0,-10.845730130866526,1.13951217582669,-4.853090011245326,2891.671259029685,60000.78377861563,79.3709880689706,0.0,7.640625,7.640625,3.621458333333333,-4.104166666666667,0.490046293890592,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210458790902386,-0.392873062402487,0.392873062402487,0.210458790902386,1.8571428571428568,2.571428571428571,2.714285714285714,-1.7714226007037805e-15,-0.247809808903199,-0.001514130921798,-2.7197275295574883,-4.52848335502575e-16,-2.692368013702352,-4.3122385176174845e-16,-1.158532074621973,2.078334960749488,7.011226112914541,332.8472709871474,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779823,8.362372435695795,1.4541241452319311,1.0791241452319311,1.0791241452319311,0.340593108923948,0.340593108923948,0.0,0.0,-0.04,6185.124843190476,0.6205555800980711,1.826390306122448,2.631140939597315,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,12.26688258669246,16.44910267404264,7.450776583120208,22.92866942132007,0.0,1.431199657232634,0.0,5.41499046939678,33.48758649613271,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,5.41499046939678,45.22742969939561,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,101.15354166666664,0.0,0.0,3.621458333333333,-4.104166666666667,0.0,0.0,-4.026041666666666,-15.644791666666668,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,1.4133,31.135799999999985,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl pentanoate,-1.36,-27.122624019682185,4.947957831332025,-27.439147715145022,2.996945800936977,0.0,-11.415693033746136,-6.467744584876409,-8.941718809311272,2997.710958993404,63837.91522923097,80.94835272398268,0.018577751607851,11.443194444444444,11.443194444444444,2.2502314814814808,-3.767013888888891,0.5200986676423001,116.15999999999993,104.06399999999998,116.083729624,48.0,0.0,0.305256805617709,-0.465969334518267,0.465969334518267,0.305256805617709,1.875,2.75,3.375,6.373097691108925e-18,-0.2491754884005,-8.648594903315533e-17,-2.507921845736312,-1.7277381664023398e-16,-2.479677796417053,-1.002667056600715e-16,-1.097206922768476,2.120370857276658,5.418647619286456,376.3892359326549,16.784457050376172,15.816496580927726,3.8164965809277263,8.377827084841575,7.612372435695795,1.612372435695794,0.741581623797196,0.741581623797196,0.308290811898598,0.308290811898598,0.122895405949299,0.122895405949299,-0.53,4753.871462014267,0.91663275497016,4.624559505409582,3.652815356489944,66.69867493137701,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.851892117295679,13.22481701862506,20.080510463031576,9.300502355256729,25.980502811914505,5.969305287951849,0.0,0.0,0.0,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,42.89873671129278,0.0,0.0,0.0,0.0,26.3,38.97792456811825,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.24288714096748,0.0,11.443194444444444,0.0,0.0,-2.2502314814814808,0.0,-7.45956868858655,-10.55961474867725,0.0,0.833333333333333,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,1.3496,31.540999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Menadione,-3.03,-35.73616924,1.62940261,-36.28522739,1.883,0.0,-10.9196,-9.2902,-10.1049,6018.107393,150253.867182,122.769932,0.717,12.21796910430839,12.21796910430839,0.649074074074073,-3.015899116591082,0.599483491088416,172.18300000000005,164.11899999999997,172.052429496,64.0,0.0,0.189107099877464,-0.289251380830237,0.289251380830237,0.189107099877464,1.23076923076923,1.923076923076923,2.615384615384615,11.453430025069189,-0.243487040567029,0.152329444088812,-2.310728354262696,0.299174138122894,-2.293619552696395,2.683954262931859,-0.93558546983439,2.360370226909237,2.927981886398563,728.964380930764,16.27350269189626,14.316496580927726,6.316496580927726,9.496793685588862,7.408248290463863,3.408248290463863,2.408248290463863,2.408248290463863,1.60721725415588,1.60721725415588,1.010889663385923,1.010889663385923,-1.7000000000000002,26268.560255272907,2.909114513819797,2.660118247782854,1.108542548704088,87.12348770719653,0.0,0.0,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,24.16967483065318,12.903963863331246,20.81228318197392,6.853792780851101,20.5551428175054,11.566489892729878,0.0,0.0,0.0,6.851892117295679,0.0,46.921754090152,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,0.0,0.0,38.533937918195086,35.79485110675802,0.0,0.0,0.0,34.14,65.34013610017756,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,59.48344777494332,0.0,24.278229875283444,0.0,-2.359115173847316,-2.426550925925925,-4.043445767195765,0.0,-3.015899116591082,0.0,0.09090909090909,13.0,0.0,2.0,1.0,0.0,1.0,1.0,0.0,1.0,2.0,0.0,2.0,1.0,0.0,0.0,0.0,2.0,2.0119,48.86000000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenanthrene,-5.26,-35.07397615,3.16730929,-35.77124565,0.025,0.0,-10.213,-7.0456,-8.6293,8232.264062,209677.546306,147.622227,0.1769,8.078212396069539,8.078212396069539,0.162962962962962,-0.5570908919123201,0.45641024737686,178.2340000000001,168.15399999999997,178.07825032,66.0,0.0,0.062946212649624,-0.0616289927108,0.062946212649624,0.0616289927108,0.5714285714285711,1.0,1.5,11.008661458875462,-0.092709791981715,0.512146364431407,-2.245449764001753,0.5843152581467,-2.0253663731743,2.839073086414021,-0.41922417683646,2.555191102949965,2.870601042446215,969.2496926077602,18.082903768654763,17.0,7.0,11.106836025229594,9.0,4.0,2.75,2.75,1.9375,1.9375,1.3125,1.3125,-1.819999999999999,183166.31902386533,2.60386403052376,2.845083623012314,1.007540622573321,96.84443718464549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,21.544896857859182,0.0,13.7075855617022,13.7075855617022,21.544896857859182,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,21.544896857859182,0.0,0.0,60.42418707663295,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,79.28827580414881,0.0,0.0,-0.7638321995464841,0.0,0.0,-5.191110271269001,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.993000000000002,61.45400000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dimethylpyridine",0.38,-22.49982319,3.43406429,-22.88274814,2.894,0.0,-9.9006,-6.4665,-8.1836,3000.667946,70334.353571,86.014493,0.0917,7.50949074074074,7.50949074074074,0.7333333333333331,-2.8125925925925923,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.084000436090897,-0.261592053663306,0.261592053663306,0.084000436090897,1.75,2.75,3.5,1.8073620904672948e-17,-0.245932678979736,-7.381983024874213e-17,-2.304532047715855,1.6032673175371878e-18,-2.2007202584650942,-9.489762518950557e-18,-0.9475601009189312,2.067136349963922,3.670151844139083,444.128308191051,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.197213595499957,1.197213595499957,0.5920084971874731,0.5920084971874731,0.317356797749979,0.317356797749979,-0.8500000000000001,2426.818074857644,1.036838750491234,1.94826211591866,1.059403087580996,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,0.0,31.352073141614945,20.09137454268454,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.59420649207744,18.25773262614135,0.0,0.0,0.0,12.89,43.21889634727817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,64.93136574074073,0.0,3.296851851851851,0.0,-1.5062499999999992,0.0,-1.5472222222222212,-0.7516203703703701,-5.589791666666667,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Nonanol,-3.01,-33.55075422249942,12.245769160900377,-33.99794312534248,2.153050993745924,0.0,-11.04806358364775,1.197724519191784,-4.92518222705951,6004.0250758478,125091.58030431008,114.57647971019418,0.0,7.778528911564626,7.778528911564626,3.425484118980466,-4.489030612244901,0.5446193762686491,144.25800000000012,124.09799999999996,144.15141526,62.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,1.2,1.9,2.6,-0.060645534264688,-0.247718294482918,-0.7390301852546981,-2.709807819765131,-0.712465998755595,-2.582979786653892,-0.399075320019758,-1.166596271623166,2.51697699352718,6.853064869579884,626.6786244409132,25.207106781186543,24.908248290463863,4.908248290463863,12.56066017177982,12.112372435695796,2.204124145231931,0.9770620726159652,0.9770620726159652,0.426031036307982,0.426031036307982,0.181765518153991,0.181765518153991,-0.04,323459.2304151715,0.953406794664387,8.960000000000003,7.960000000000003,92.63910195668184,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,45.08944152527195,6.372924901329379,29.861880697810022,2.74151711234044,31.153220758341387,0.0,1.431199657232634,0.0,0.0,51.46236642660133,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,77.5067789938355,0.0,0.0,0.0,0.0,20.23,58.021351669517614,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,27.47561222446681,149.4303948283859,0.0,0.0,3.425484118980466,0.0,0.0,0.0,-30.351704577664407,-7.754174369701969,0.0,1.0,10.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,9.0,0.0,0.0,0.0,0.0,2.729300000000001,45.078800000000015,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dibromomethane,-1.17,-11.31067119,4.43703337,-11.35467781,3.256,0.0,-11.9496,-7.5125,-9.731,1192.077126,63213.341374,54.788396,0.0402,6.4375,6.4375,1.375,-1.375,0.490092178717969,173.835,171.819,171.852324264,20.0,0.0,0.058788888118672,-0.08024865081729,0.08024865081729,0.058788888118672,2.0,2.0,2.0,12.146162017456245,-0.162619300962324,-0.040583321996473,-1.989920073099908,0.395706652904733,-1.9453846695472752,3.064517652067599,-0.6282590827099921,0.7219280948873621,3.023715784073817,23.11941547876375,4.5,3.255928946018454,4.427922024247863,2.0,1.377964473009227,1.963961012123931,0.071428571428571,1.928571428571428,0.0,0.0,0.0,0.0,0.96,3.609640474436811,1.4103121748178982,2.96,2.96,39.2842872394479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,0.0,0.0,6.932978061940657,2.74151711234044,31.859887795898697,0.0,0.0,0.0,0.0,4.191460949600216,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,4.191460949600216,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,4.191460949600216,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,2.74151711234044,11.5,5.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.7337,22.721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dexamethasone,-3.59,-87.00379849,2.5826688,-88.00467971,9.673,0.0,-10.5574,-7.9748,-9.2661,29586.44922,676482.600636,255.378663,0.3543,19.92038229875283,19.92038229875283,2.163277467456986,-6.198498322940289,0.6672134969921051,392.4669999999996,363.2350000000001,392.1999022480008,154.0,0.0,0.211546188782445,-0.389712415855976,0.389712415855976,0.211546188782445,1.5714285714285712,2.464285714285714,3.1428571428571432,1.6818020689100613e-15,-0.246567967333105,-6.674663012310696e-17,-2.900302047915244,-6.278875288281229e-17,-2.929928965262164,1.356976072442827e-16,-1.101320344364468,3.171089746737528,2.764730110646277,1886.0519486945689,45.5854219586974,42.41920592532854,13.419205925328544,24.845440867594988,21.68434783405586,7.459602962664271,6.304094080916578,6.304094080916578,4.932317033892536,4.932317033892536,3.43503418966268,3.43503418966268,-1.37,108754063538.31696,5.088954764176015,5.832747547893353,2.014263808594641,204.87594089052288,15.326424573321638,12.160036053899976,17.235249711475557,4.293598971697903,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,25.32896051069619,56.23565058541048,44.13910974756106,14.304569363971307,64.9456364495659,11.566489892729878,4.293598971697903,0.0,28.5118539948828,63.3972046138839,6.558985242916289,23.72931976817597,0.0,0.0,0.0,4.39041504767482,0.0,0.0,55.095327337345054,9.589074368143644,28.5118539948828,81.68709841763027,23.72931976817597,0.0,0.0,0.0,94.83,133.76385351258884,20.5551428175054,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,15.326424573321638,28.967252982761863,271.1671466470868,0.0,27.56999759483716,11.856525808858146,-25.465470492477174,-22.99768401313554,-6.925111072914779,-27.53030915375411,-20.17509531850058,0.0,0.7272727272727271,28.0,3.0,5.0,4.0,0.0,4.0,0.0,0.0,0.0,5.0,3.0,6.0,8.0,3.0,0.0,3.0,4.0,1.8957,99.94440000000004,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-Dimethylnaphthalene ",-4.89,-31.81873098,3.20582506,-32.42296312,0.044,0.0,-10.0161,-6.8103,-8.4132,6682.120278,163243.822453,130.689576,0.1284,8.002572278911565,8.002572278911565,0.467476851851851,-2.89119425547997,0.5476492453414691,156.2280000000001,144.13199999999998,156.093900384,60.0,0.0,0.063205500937496,-0.058687344249122,0.063205500937496,0.058687344249122,0.916666666666666,1.416666666666666,1.833333333333333,4.185273723588788e-15,-0.245946055836365,-5.81113318913424e-17,-2.325379393026366,2.198712176295713e-17,-2.167325122908809,5.312851985059025e-16,-0.947041614223285,2.369186716988752,3.198937924531594,771.4382999575573,18.77350269189625,18.0,6.0,10.70811855099405,9.25,3.25,2.25,2.25,1.375,1.375,0.875,0.875,-1.299999999999999,77853.84470696737,1.7923819188520351,2.632554053569507,1.203815724987747,89.70259788203909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.38141522937376,24.47623266352095,8.224551337021321,8.224551337021321,16.44910267404264,10.772448428929591,0.0,0.0,0.0,13.70378423459136,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,27.576005657436628,36.25451224597977,0.0,10.772448428929591,0.0,0.0,71.8576478928947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.00479969765684,0.0,0.0,-0.9349537037037032,-1.5112339380196511,0.0,-4.609556878306877,0.0,-5.782388510959939,0.0,0.166666666666666,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.456640000000002,53.42200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Butylate,-3.68,-45.57922965775391,4.260098732024526,-46.1649420153678,3.571487402219406,0.0,-10.309657733486352,-6.049533832150052,-8.179554107933605,11674.78851311868,277609.660164371,163.22784599520926,0.0412766416048,13.117550547996972,13.117550547996972,1.078102796674225,-4.759221466364325,0.7025124377424561,217.37800000000016,194.194,217.150035356,84.0,0.0,0.2811360844976,-0.333096651712043,0.333096651712043,0.2811360844976,1.428571428571428,2.0,2.428571428571428,-6.52782361482962e-16,-0.24928337959885,-3.229495254139047e-16,-2.713503998214267,-1.8218226875151061e-16,-2.7505723176601853,-6.593232763626446e-17,-1.133118442687177,2.5316549932651222,7.900548317359265,763.2048490846101,30.8618073195658,29.763710176427686,7.58020675735541,15.49983555276972,14.533192828945731,3.849689409873457,1.7790486587752672,2.5365378017408533,0.7681290307684261,1.227385715470309,0.432143393407733,0.7020277923682191,-0.18,4291418.505703682,1.770243181912416,7.156653981821407,6.300508340299519,124.7474594712676,4.899909730850478,0.0,0.0,0.0,5.239211713172287,0.0,4.794537184071822,0.0,0.0,0.0,46.02134553586951,17.492872255876314,44.521166160546976,0.0,36.32198397598689,17.001096662563402,0.0,4.899909730850478,11.787915370726155,34.2594605864784,18.698676253782047,0.0,0.0,0.0,0.0,4.794537184071822,0.0,11.761884949391115,28.83779769780481,0.0,11.787915370726155,65.78690737839352,0.0,0.0,0.0,0.0,20.31,86.64705860440047,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.52744679191505,175.05605961829167,-1.078102796674225,11.8315551776266,-2.535763888888889,-3.746232520786093,-9.15146896258504,0.0,0.0,-30.37604662698413,0.0,0.9090909090909092,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,10.0,0.0,0.0,0.0,0.0,3.4735000000000023,64.77700000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-nitroglycerin,-2.22,-54.009391314666594,4.051952504872576,-54.283025584665765,7.496996336803612,0.0,-12.805182658073509,-8.75322308556911,-10.779229944233157,4928.343801541607,104356.97376085915,98.44977099936136,0.091141845715936,10.159012188208616,10.159012188208616,1.838456632653061,-4.2325,0.373165924670519,227.085,222.045,227.00257874,86.0,0.0,0.294406797797274,-0.311482538830409,0.311482538830409,0.294406797797274,1.066666666666666,1.466666666666666,1.733333333333333,16.101603640421892,-0.166462625832458,0.847087377888681,-2.479867005945562,0.7557434501254191,-2.676751503006477,3.366168469495094,-1.055442051072713,2.104480660241684,5.7710904490520125,399.0511944772581,16.35337115112852,11.51587540067464,6.515875400674642,8.749506658309166,5.255540108211294,2.755540108211294,1.477929962466383,1.477929962466383,0.591576389534333,0.591576389534333,0.290083677542076,0.290083677542076,-2.4,6218.740351014177,6.152765277979386,6.114543066241321,7.944827586206896,87.65566611191578,14.5127657512099,13.117970485832576,6.080018026949988,0.0,15.259857128797629,0.0,0.0,0.0,0.0,30.34295480629672,0.0,0.0,0.0,6.853792780851101,36.62641566085864,0.0,0.0,0.0,0.0,6.080018026949988,13.117970485832576,30.34295480629672,0.0,0.0,0.0,0.0,0.0,0.0,34.45784564158019,14.5127657512099,30.34295480629672,6.853792780851101,0.0,0.0,0.0,0.0,157.11,34.45784564158019,30.34295480629672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.5127657512099,6.853792780851101,34.9584693877551,0.0,40.111418650793645,24.656500850340134,0.0,0.0,0.0,-4.2325,-8.24388888888889,0.0,1.0,15.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,12.0,8.0,0.0,0.0,0.0,0.0,-1.020099999999999,37.76020000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Nitroaniline,-2.19,-29.7953733,1.30577594,-30.17665723,9.869,0.0,-10.1225,-8.8167,-9.4696,3368.501638,80048.92597,90.594721,0.4902,10.560967498110356,10.560967498110356,0.143703703703703,-1.032592592592593,0.359543609007091,138.12600000000003,132.07799999999995,138.042927432,52.0,0.0,0.270982450506412,-0.398524788094255,0.398524788094255,0.270982450506412,1.8,2.6,3.2,12.56608448291368,-0.140244637378281,0.036287800238748,-2.222595456800463,0.204138085779681,-2.365667715032085,3.008133414017761,-0.622319617359377,2.131108207087412,3.726067908871326,463.0673618550158,12.618802153517006,10.710923771927645,4.710923771927642,7.285468820183674,5.206789158169984,2.312361967170068,1.454323380585006,1.454323380585006,0.7811809835850341,0.7811809835850341,0.415590491792517,0.415590491792517,-1.58,2250.450266684308,2.229407107173155,2.344994095834573,1.22261694166336,65.97020580449305,5.719716975726273,0.0,2.823684156656401,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,6.042418707663295,6.042418707663295,17.77222369001015,10.406345273498552,13.230029430154952,11.374772549367124,0.0,0.0,0.0,0.0,5.719716975726273,34.28399309941875,0.0,0.0,5.719716975726273,11.374772549367124,0.0,0.0,4.923311048817671,0.0,10.114318268765572,5.483034224680881,24.16967483065318,2.823684156656401,0.0,0.0,69.16,40.467758428837975,10.114318268765572,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,8.306718381337282,42.93621315192744,0.0,9.528374905517762,10.560967498110356,-1.8027777777777767,0.0,-3.222777777777777,0.0,0.0,0.0,0.0,10.0,2.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,4.0,2.0,0.0,0.0,0.0,1.0,1.177,37.50880000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chlorobutane,-2.03,-17.709945638484456,6.927827143339968,-17.90754875912322,2.639404905095597,0.0,-11.234030674195528,-4.306181839716991,-7.770090428736653,1805.883225719636,45794.69028941043,63.61100193432614,0.0021,7.060763888888889,7.060763888888889,3.092361111111111,-3.355902777777777,0.457450189433869,92.56899999999996,83.497,92.039277968,32.0,0.0,0.043519243917343,-0.126717152212131,0.126717152212131,0.043519243917343,2.2,3.0,3.2,-4.519552558931499e-16,-0.247598007404567,-0.084964100316668,-2.561425344230583,-6.216667531845843e-17,-2.465877375372818,-7.813707798475965e-16,-1.1154807137661331,1.809679883552856,5.300082077607573,185.83229392178728,12.0,11.377964473009229,3.133893419027681,5.75,5.438982236504613,1.31694670951384,0.344491118252306,0.53347335475692,0.109745559126153,0.20423667737846,0.023622779563076,0.07086833868923,0.29,334.79077845727846,0.5512140698806111,4.29,4.289999999999999,50.782078099411386,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,13.22481701862506,6.372924901329379,18.16893372890569,0.0,12.33682700553198,11.600939890232516,0.0,0.0,0.0,19.59774191995444,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,0.0,31.934568925486413,0.0,0.0,0.0,0.0,0.0,25.429848643328143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,62.1673688271605,4.983726851851851,0.0,0.0,0.0,-3.092361111111111,0.0,-6.668595679012346,-3.279027777777778,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,2.0253,25.62799999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-RTI 17,-4.706,-51.82004774560362,1.795021147739418,-52.63006835674866,7.009323700187538,0.0,-9.572646410279068,-7.777659546724665,-8.675176264205632,16052.1852027069,422145.276163506,201.7343999743548,0.572082543256736,8.379330120937263,8.379330120937263,0.218333333333334,-3.499538099962208,0.7389874241459301,269.3729999999997,254.253,269.0986684800004,96.0,0.0,0.142786445326016,-0.333414304803408,0.333414304803408,0.142786445326016,1.31578947368421,2.157894736842105,2.947368421052631,10.94496381055298,-0.248253570771028,-1.3864830109499493e-18,-2.503099458706021,1.7366057490601592e-16,-2.515734418675798,2.324274960688271,-1.033206179314068,2.797914638638479,2.726280162186092,1219.7323305852356,26.29001054984132,24.24988907696374,10.066385657891464,15.262649003634358,12.492978527231765,5.401226817695627,3.457203547533326,3.843901878600312,2.465195050345851,2.851893381412838,1.645082351227675,1.878687573370713,-1.94,9337343.425710903,3.792982347134291,4.626154696508703,1.7946412490907502,139.11508770069346,9.799819461700956,10.80636487957322,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,24.302710858373285,31.02156694794886,30.611650244774708,26.53353393425565,20.561378342553297,34.39901087198704,0.0,4.983978520947208,0.0,6.851892117295679,23.272506046299146,47.99085894849152,0.0,0.0,9.799819461700956,17.192635327202154,0.0,12.217873443046695,23.44516720728359,0.0,0.0,32.97672195154597,42.427407456794526,0.0,0.0,0.0,19.37,90.49657507932574,0.0,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,4.983978520947208,32.77925178559999,120.59968627960444,5.250586262282691,3.449988189720333,0.0,-2.457149943310656,-0.83781887755102,-5.455407008482404,-0.8864706685143181,-10.246747567082394,0.0,0.2,19.0,0.0,3.0,0.0,1.0,1.0,1.0,1.0,2.0,3.0,0.0,4.0,3.0,0.0,0.0,0.0,3.0,3.3649000000000022,83.46200000000003,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Propylene oxide",-0.59,-13.51996187,9.07548985,-13.67549012,2.588,0.0,-11.4421,-2.3666,-6.9044,729.101812,15458.927718,39.511179,0.0001,6.9375,6.9375,2.307291666666667,-2.697916666666666,0.36728744088172,58.08000000000002,52.032,58.041864812,24.0,0.0,0.078142400648037,-0.373431608365711,0.373431608365711,0.078142400648037,3.0,3.75,3.75,-9.624179398287069e-16,-0.24448463368379,-0.13778304385294,-2.255805618513481,-0.02710931839671,-2.316893304668948,-3.820554983491301e-17,-0.994957308455895,2.047826469625239,2.778393761787929,160.86608894891253,8.207106781186548,7.908248290463863,1.9082482904638631,4.207106781186548,3.908248290463863,0.908248290463863,0.533248290463863,0.533248290463863,0.204124145231931,0.204124145231931,0.025515518153991,0.025515518153991,-0.04,122.8695881775144,0.349751778197125,0.462211238293444,0.206165084002921,34.00667233360729,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,4.11227566851066,16.751278938376934,12.961414290821368,0.0,0.0,0.0,0.0,12.931910144245666,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.639003269866276,4.736862953800049,0.0,15.076443454316998,0.0,0.0,0.0,0.0,12.53,19.49089538716196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,8.224551337021321,44.58854166666667,0.0,0.0,0.0,0.0,0.0,0.0,-2.333333333333333,-5.005208333333334,0.0,1.0,4.0,0.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,1.0,1.0,0.4051,15.414,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Nitrazepam,-3.796,-58.62246568,1.35355576,-59.45104029,2.741,0.0,-10.4562,-9.1026,-9.7794,14757.731529,362457.593513,191.039299,0.6179,12.47679238053246,12.47679238053246,0.177300170068027,-3.268997425359033,0.6771088741597441,281.2709999999998,270.183,281.0800412120003,104.0,0.0,0.269757090040064,-0.323833433245052,0.323833433245052,0.269757090040064,1.333333333333333,2.095238095238095,2.8095238095238093,12.642079639385782,-0.164445312948454,0.533272473109755,-2.273353402908417,0.586458975832823,-2.43271993256486,3.305724155536523,-0.6897443809431241,2.776108087495028,2.646292991792505,1232.6483701311256,24.444711088220565,21.066385657891463,10.066385657891464,14.645346712594128,10.884520101151896,5.437306505651938,3.693492939368437,3.693492939368437,2.412386770315003,2.412386770315003,1.571720256699368,1.571720256699368,-3.02,5483840.6327950535,5.40134891166587,5.162909038431587,2.5077119128858243,135.34990714131754,5.309813353288376,6.496859684315945,1.4118420783282,5.9071797293515065,5.687386274683562,0.0,19.901260185473063,0.0,0.0,0.0,30.21209353831648,6.042418707663295,23.21174039872058,30.02996788797413,24.83727587291989,22.99363728148933,0.0,0.0,4.992404732635669,0.0,11.80667303760432,69.58057091346592,0.0,0.0,5.309813353288376,11.374772549367124,0.0,0.0,23.039035465255825,4.794537184071822,10.114318268765572,24.83448854509619,53.33175439394203,1.4118420783282,0.0,0.0,84.6,93.8800606593233,14.908855452837392,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.992404732635669,15.1194276400304,87.42293307059201,0.0,26.260327912035383,11.274403298362758,-4.711599636768288,-1.678453850676072,-7.715280034853449,0.0,-3.268997425359033,0.0,0.066666666666666,21.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,2.0,0.0,0.0,0.0,3.0,2.384299999999999,78.67410000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-diethylthiourea",-1.46,-25.94282024290345,3.151014337599729,-26.27012037304404,8.206759722027254,0.0,-9.2087634376103,-6.057712023566232,-7.6332425264680435,3998.958812904807,103676.1735841177,97.80682562474652,0.108667917186931,7.296412037037037,7.296412037037037,0.410810185185185,-3.311304799697658,0.534690751456212,132.232,120.136,132.072119384,48.0,0.0,0.165773799029626,-0.363016178047055,0.363016178047055,0.165773799029626,1.75,2.25,2.625,-3.935294006151866e-17,-0.24911424858111,-1.251472069308075e-16,-2.541373043237701,-1.757939693313466e-16,-2.738561116936575,-3.9542790235267634e-17,-1.053006354031875,2.221465760676635,5.395040589459532,337.0244215098492,16.732050807568875,15.80267548146378,4.619172062391504,8.47606774342517,7.492978527231764,2.00679962669571,0.7297877813350131,1.094936153005124,0.303090491792517,0.485664677627572,0.120643546458763,0.211930639376291,-0.31,5731.3816625457175,0.985280692759365,4.839476831091179,3.865746924428822,72.63328336632738,10.619626706576751,0.0,7.93612104138116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.921657677638056,26.70130493033409,0.0,16.5312697183586,17.330310327771453,0.0,10.619626706576751,0.0,13.70378423459136,12.99371936863189,0.0,0.0,0.0,10.619626706576751,0.0,0.0,12.217873443046695,18.106156253356648,0.0,0.0,27.41136979629356,0.0,2.823684156656401,0.0,0.0,24.06,42.42956719452476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.217873443046695,16.5312697183586,85.17524825207862,4.430231481481481,0.0,-2.051018518518519,0.0,0.0,0.0,0.0,-13.221127881708242,0.0,0.8,8.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,3.0,4.0,0.0,0.0,0.0,0.0,0.4903,39.95140000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,5-Trichlorophenol",-2.67,-32.11122542,3.87129775,-32.39590063,1.396,0.0,-10.9171,-7.0458,-8.9814,4846.987637,157836.989084,109.358318,0.0763,7.333626543209877,7.333626543209877,0.120447530864197,-0.309197530864197,0.6324908101043021,197.448,194.424,195.924947756,54.0,0.0,0.29317679391635,-0.506282079919934,0.506282079919934,0.29317679391635,1.4,2.1,2.7,16.311992859882007,-0.082909193822936,0.8754005133730861,-2.130338135933699,1.201413388678964,-1.896454896756078,5.011089956430626,-0.748736744507274,2.126871930032342,3.563757676047911,326.4630927223895,10.171208396324303,7.5421417094915455,6.8099285475469085,6.00210641759854,3.679319145209635,3.4049642737734542,1.521070854745772,2.6549642737734542,0.834825550577694,1.7646382207868672,0.436700694034108,0.940182866629218,-0.11,701.8677369106731,4.704288835350261,2.8684763655192693,1.483432032130906,77.43701731096866,5.108808191107212,10.772145147025231,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,6.042418707663295,11.065052021404622,7.764150426081767,7.850325303447653,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,27.15273735655057,0.0,5.749511833283905,0.0,0.0,5.749511833283905,34.802819670697545,6.540007848339846,0.0,0.0,2.74151711234044,12.08483741532659,15.067899941223978,0.0,0.0,20.23,0.0,0.0,0.0,32.90224918983447,0.0,0.0,0.0,0.0,0.0,5.108808191107212,38.97553644027062,21.25226851851852,16.74597222222222,0.0,3.624104938271606,0.0,-0.2429012345679,-0.54611111111111,0.0,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,3.352399999999999,43.13680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propyl propanoate,-1.34,-27.11891813109933,4.991786069174744,-27.43420525266988,2.7965621930251343,0.0,-11.468610011051643,-6.476815009516082,-8.97273787512301,3002.3775052433966,63898.18698392068,81.03691541940361,0.020246351608542,11.35314342403628,11.35314342403628,2.212384259259259,-3.853587962962964,0.5200986676423001,116.15999999999993,104.06399999999998,116.083729624,48.0,0.0,0.305001657885325,-0.468995428825352,0.468995428825352,0.305001657885325,2.0,2.875,3.5,-5.417117162201102e-17,-0.248367033391539,-1.9776440381010521e-16,-2.571939847786836,-1.7004577287501732e-16,-2.484295659841153,-8.476354089645394e-17,-1.122445892976813,2.116361269337791,5.641250188045819,376.3892359326549,16.784457050376172,15.816496580927726,3.8164965809277263,8.377827084841575,7.612372435695795,1.612372435695794,0.76451955118123,0.76451955118123,0.319759775590615,0.319759775590615,0.107796554461974,0.107796554461974,-0.53,4662.343876351155,0.91663275497016,4.624559505409582,3.652815356489944,66.69867493137703,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.22481701862506,6.372924901329379,18.70975190686136,11.150228127393248,25.980502811914505,5.969305287951849,0.0,0.0,0.0,25.970666821283817,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,42.41976949532648,0.0,0.0,0.0,0.0,26.3,38.977924568118254,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.64945176681782,0.0,11.35314342403628,0.0,0.0,-2.212384259259259,0.0,-11.426443688586549,-3.579253472222222,-3.367847104119425,0.833333333333333,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,1.3496,31.540999999999983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Aniline ,-0.41,-19.32223232,3.84371638,-19.67570934,2.615,0.0,-9.587,-5.7433,-7.6652,2284.698616,54690.441087,76.836181,0.0572,7.311574074074074,7.311574074074074,0.014074074074074,-0.5407407407407401,0.480075463445559,93.12899999999996,86.07299999999998,93.057849224,36.0,0.0,0.156215745620164,-0.39872882948659,0.39872882948659,0.156215745620164,1.428571428571428,2.1428571428571432,2.714285714285714,7.032767634563215e-16,-0.140263748822743,-1.6085598225965932e-17,-2.245548922062691,4.380468495888853e-17,-2.365808712046411,-2.76973824971095e-16,-0.622432380412783,2.112066060343762,3.596975831608289,345.9281486364745,11.04145188432738,10.447213595499958,3.447213595499958,6.374785217660715,5.118033988749895,1.7236067977499792,0.973606797749978,0.973606797749978,0.486803398874989,0.486803398874989,0.243401699437494,0.243401699437494,-0.98,971.5503877581306,0.8949153494210721,1.646196215939805,0.92905917971445,52.72220058216106,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,12.08483741532659,5.687386274683562,6.853792780851101,9.6774769375075,5.687386274683562,0.0,0.0,0.0,0.0,5.719716975726273,30.21209353831648,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,0.0,0.0,0.0,6.853792780851101,30.21209353831648,2.823684156656401,0.0,0.0,26.02,35.899479813000035,0.0,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,9.6774769375075,50.11129629629629,0.0,0.0,0.0,-0.434074074074073,0.0,-2.677222222222221,0.0,0.0,0.0,0.0,7.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,1.2688,30.8544,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,5-Dimethlnapthalene",-4.679,-31.81532598,3.14074777,-32.41770738,0.0,0.0,-9.9422,-6.8015,-8.3718,6682.505842,163245.652317,130.694237,0.133,7.945833333333333,7.945833333333333,0.548032407407406,-2.947789115646259,0.5476492453414691,156.2280000000001,144.13199999999998,156.093900384,60.0,0.0,0.062934246067461,-0.061355865699703,0.062934246067461,0.061355865699703,0.916666666666666,1.416666666666666,1.833333333333333,-1.2558380096929639e-16,-0.245942933093991,-1.2744151167426921e-17,-2.337030740245431,-1.35456220559956e-16,-2.175355064771572,3.245740667918569e-16,-0.9462281085439832,2.408334352526739,3.339180619556364,771.4382999575573,18.77350269189625,18.0,6.0,10.70811855099405,9.25,3.25,2.25,2.25,1.5,1.5,0.9375,0.9375,-1.299999999999999,81076.5759778127,1.7923819188520351,2.632554053569507,1.001034368996099,89.70259788203909,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,35.60313564691494,8.224551337021321,8.224551337021321,16.44910267404264,10.772448428929591,0.0,0.0,0.0,13.70378423459136,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,27.576005657436628,36.25451224597977,0.0,10.772448428929591,0.0,0.0,71.8576478928947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,92.345526266062,0.0,0.0,-1.096064814814814,-1.495370370370369,0.0,-4.69184618291761,0.0,-5.895578231292517,0.0,0.166666666666666,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,3.456640000000002,53.422000000000025,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-hydrochlorothiazide,-2.63,-55.17930013197866,3.395735601828693,-55.702243078201576,11.191497421161024,0.0,-10.879801516629271,-7.484066628932961,-9.181934072781116,12638.073279472816,362502.8023225176,174.34653041069032,0.122296775572107,12.33842828798186,12.33842828798186,0.196234410430839,-5.147947530864195,0.65445826903005,297.74499999999983,289.681,296.96447541600025,94.0,0.0,0.243664561619359,-0.37040168741078,0.37040168741078,0.243664561619359,1.647058823529411,2.352941176470588,3.0,14.26798973835621,-0.166124566134034,0.5650439033059691,-2.497077978562472,0.489749343591834,-2.690745311430109,2.778168210455775,-0.800795593491588,2.467342373664084,3.10395730228676,968.6758175247236,19.696152422706632,15.66909500229228,10.058017110166189,11.106836025229592,7.588720340555024,7.0579570891657,2.824060496167289,6.101361095251926,1.708352939107036,4.059300246764287,1.047579354519899,2.861623336215683,-0.8700000000000001,126641.28201305648,5.846921273207415,3.8175416799939432,2.239215046071323,114.52693768660085,5.309813353288376,14.026493186020152,1.4118420783282,20.046582306815168,0.0,0.0,0.0,21.960617204829905,4.715119613734132,0.0,11.600939890232516,12.08483741532659,0.0,22.81384828040828,27.96599650665155,37.33490847173125,0.0,4.715119613734132,5.12502323617203,9.79096695103555,11.930607820590888,17.107470729067916,0.0,0.0,15.149956203194538,5.687386274683562,0.0,11.600939890232516,23.456388435960392,20.046582306815168,0.0,5.483034224680881,21.87580436636214,10.670001627054129,0.0,0.0,118.36,69.09334357881087,16.835593968657875,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,22.7313424282262,107.33767431972788,5.684220679012344,-2.6683306563366083,-2.100004133597884,-1.037998866213151,0.0,-2.505424382716048,0.0,-3.269171430146133,-10.24652108528596,0.142857142857142,17.0,4.0,7.0,0.0,1.0,1.0,1.0,0.0,1.0,5.0,3.0,10.0,2.0,0.0,0.0,0.0,2.0,-0.351299999999999,61.63640000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Acenapthylene,-3.96,-29.7482908,2.36157567,-30.33801347,0.6950000000000001,0.0,-10.1996,-7.838,-9.0188,5888.676989,151179.957643,124.888725,0.333,7.8768518518518515,7.8768518518518515,0.016666666666666,-0.427286470143612,0.463217140383409,152.19600000000003,144.13199999999998,152.062600256,56.0,0.0,0.062946570147405,-0.061032600409222,0.062946570147405,0.061032600409222,0.833333333333333,1.416666666666666,2.0,11.026043482781056,-0.091381799464839,0.530171589555267,-2.201515721905297,0.6046956721238651,-1.9984336170341872,2.812616273858737,-0.404914856779146,2.66199010347702,2.749206255012785,769.1869258548631,14.92820323027551,14.0,6.0,9.285468820183675,7.5,3.5,2.5,2.5,1.8125,1.8125,1.28125,1.28125,-1.5599999999999992,33546.3992840174,2.226807648561395,1.9775845210590952,0.6204690222611331,82.38728169565437,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.3586557380509,21.899351412323583,0.0,10.96606844936176,10.96606844936176,22.876591921000724,0.0,0.0,0.0,0.0,0.0,47.38141522937376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.09297143275575,36.25451224597977,0.0,22.876591921000724,0.0,0.0,12.08483741532659,0.0,0.0,58.17316973504789,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,62.685071806500375,0.0,0.0,0.125925925925926,0.033333333333333,0.0,-2.844331065759635,0.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.3236000000000008,52.87600000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl butyrate,-1.28,-33.45079479291419,5.005591094580132,-33.860741941394096,2.8442834641963373,0.0,-11.445470248770498,-6.439911659241615,-8.942664847026748,4962.028295199028,105564.21152837976,104.22110843995536,0.022740686121072,11.656091860355254,11.656091860355254,2.3920186130007552,-4.154383503401362,0.436173810672136,144.21400000000014,128.08599999999998,144.115029752,60.0,0.0,0.304996409664451,-0.465682528839917,0.465682528839917,0.304996409664451,1.6,2.5,3.2,-8.613688953270361e-17,-0.249194780798785,-2.267319007717551e-16,-2.624265670466315,-1.9248765794468967e-16,-2.551941766473869,-1.554949004901703e-16,-1.138435490840466,2.339137621535587,6.024817239495207,539.4334473863051,21.78445705037617,20.816496580927726,4.816496580927726,10.877827084841575,10.112372435695796,2.112372435695794,0.991581623797196,0.991581623797196,0.421821848206581,0.421821848206581,0.154145405949299,0.154145405949299,-0.53,57138.11468124978,1.134615888716557,6.588063754427392,5.603868808567606,85.04844116084139,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,26.44963403725012,6.372924901329379,25.56354468771245,9.300502355256729,31.463537036595383,5.969305287951849,0.0,0.0,0.0,39.19548383990888,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,61.12762073863245,0.0,0.0,0.0,0.0,26.3,51.72377437077701,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,21.93213689872352,119.13889751039304,0.0,11.656091860355254,0.0,0.0,-2.3920186130007552,0.0,-16.0013887707861,-11.484915320294784,0.0,0.875,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0,2.1298,40.775000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Atratone,-2.084,-46.72504898831711,4.053995532662103,-47.31672453413663,3.883632607487054,0.0,-10.254408291115755,-6.200419775482106,-8.22740193746233,9457.308546092663,207260.09444715272,146.51316179239734,0.080691728302691,7.953822042705971,7.953822042705971,0.442757936507935,-3.730378991874527,0.7604035568126051,211.2690000000001,194.133,211.143310164,84.0,0.0,0.322270297893861,-0.4666185375425,0.4666185375425,0.322270297893861,1.533333333333333,2.4,3.133333333333333,7.218401137964633e-16,-0.249138620973938,-1.0500572800273961e-16,-2.570424267926881,-1.369271193484282e-16,-2.610108214358175,1.034621859492758e-16,-1.072316407842711,2.541957016681449,3.788003332864374,798.5914456448842,25.71517847069432,24.144316267963653,7.144316267963653,13.86000889807586,11.78874345896357,3.394316267963653,2.004063449450937,2.004063449450937,1.05027928414754,1.05027928414754,0.631178642751519,0.631178642751519,-1.589999999999999,1315045.8751819143,2.233261096484622,5.330224830679221,3.5696215083765512,113.49388111276856,15.3564896603768,0.0,2.823684156656401,11.896678561972989,0.0,6.010464839586836,0.0,0.0,14.951935562841626,0.0,0.0,20.55567635188704,27.593096270538005,12.520986683563468,28.121925453009748,11.896678561972989,0.0,14.951935562841626,0.0,26.573568820236684,24.15443884977529,0.0,0.0,6.010464839586836,15.3564896603768,11.896678561972989,6.010464839586836,0.0,34.504640174389806,0.0,0.0,41.11705469444036,0.0,2.823684156656401,0.0,0.0,71.96000000000001,68.63515107157178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.688798516641675,23.3850624992097,130.28624751984125,0.0,9.875300453514738,-0.9672548185941032,0.0,-2.610045823885109,-4.981049815759637,0.0,-14.344030966553294,-3.259166548563869,0.6666666666666661,15.0,2.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,6.0,9.0,0.0,0.0,0.0,1.0,1.132299999999999,59.30140000000003,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-Methyl-1-Butene,-2.73,-15.777069088371016,5.295608385500499,-16.047869082631337,0.8234203957106361,0.0,-10.462971616130709,-5.167333034406098,-7.815136529225509,1651.5190545332243,35642.967055476955,62.4949755572344,0.009578855399489,7.16724537037037,7.16724537037037,1.296296296296295,-3.218171296296296,0.41363968044003,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.053717279783723,-0.100151220295327,0.100151220295327,0.053717279783723,2.6,3.6,3.8,-4.82107782631594e-16,-0.248604680040922,-0.037920445768844,-2.472721535017361,-4.323896710455088e-17,-2.321962314696336,-4.519836321937909e-16,-1.06030757912947,1.7600493675288882,5.6302589411217685,260.5177852195627,12.654700538379252,12.5,2.5,6.315384140902211,6.0,1.0,0.5,0.5,0.125,0.125,0.0,0.0,-0.26,519.2145634210223,0.351194803048505,2.007379679144385,3.740000000000001,47.559121454909885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,12.424996647364946,13.22481701862506,10.96606844936176,2.74151711234044,13.7075855617022,0.0,0.0,0.0,0.0,20.076709135920737,0.0,12.104143492071136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.78429469762294,12.104143492071136,0.0,0.0,0.0,0.0,32.18085262799187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,69.21863425925925,0.0,0.0,0.0,-1.296296296296295,0.0,0.0,-3.197337962962963,-7.6416666666666675,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.9725,25.10499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-8-quinolinol,-2.42,-29.83357535,2.79408097,-30.31559507,2.568,0.0,-10.2611,-7.467,-8.8641,4532.77958,112662.766774,107.626147,0.2222,7.68,7.68,0.153472222222221,-0.502610544217686,0.6141033567827171,145.16100000000006,138.105,145.052763844,54.0,0.0,0.293214025503697,-0.5056666461365731,0.5056666461365731,0.293214025503697,1.363636363636363,2.272727272727273,3.181818181818181,11.254398526069616,-0.091372871433769,0.5444415013323121,-2.18726296093545,0.6032488443691131,-2.003761373702855,2.608094836557338,-0.7484380325038511,2.3368029281254152,3.105388645030182,649.381814067007,13.610365985079728,12.35546188596382,5.355461885963821,8.395953267715894,6.309586031195753,2.90133774073189,1.901337740731889,1.901337740731889,1.226517515137193,1.226517515137193,0.75387682487883,0.75387682487883,-1.57,9648.659290229838,2.205830146255047,2.234974333040861,0.923217268582813,74.0484131436766,5.108808191107212,11.266212550900168,0.0,0.0,1.431199657232634,0.0,4.983978520947208,0.0,0.0,0.0,18.127256122989884,12.08483741532659,11.559119425279556,8.224551337021321,13.333359528128533,10.902924932081056,1.431199657232634,4.983978520947208,0.0,0.0,0.0,36.38498874913123,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,11.523986369287057,0.0,0.0,8.224551337021321,36.38498874913123,0.0,10.902924932081056,0.0,33.120000000000005,36.38498874913123,0.0,0.0,16.65243676536496,0.0,0.0,0.0,0.0,0.0,10.09278671205442,9.655750994253957,52.1611649659864,0.0,3.660416666666666,4.059248866213152,-0.178703703703703,-0.381481481481481,-2.322803287981858,-0.497842025699167,0.0,0.0,0.0,11.0,1.0,2.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,1.0,2.0,1.0,0.0,0.0,0.0,2.0,1.940399999999999,43.407800000000016,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,3,4-Tetrahydronapthalene",-4.37,-27.54203601692252,4.566856145233192,-28.02507677451752,1.023756298351703,0.0,-10.404624015977054,-5.83772677724524,-8.121173689202806,4862.543992559804,114819.0766471516,109.02513247461064,0.039648777749749,7.884837962962964,7.884837962962964,0.817883125472411,-3.338567649281935,0.508629720614004,132.206,120.10999999999996,132.093900384,52.0,0.0,0.062570487842102,-0.061974402567958,0.062570487842102,0.061974402567958,1.1,1.6,2.1,-1.5558808714818912e-16,-0.189060266067566,-1.79265798786088e-16,-2.655042067450707,-1.0781268292544911e-16,-2.561603853509987,2.150690560511674e-16,-1.069932298890701,2.372525635604286,3.110019923065938,601.6062007769732,17.464101615137757,17.0,5.0,9.63675134594813,8.75,2.75,1.75,1.75,1.125,1.125,0.6875,0.6875,-0.78,30266.30953340388,1.261788157213561,2.45179018632659,0.942001669991812,78.74498642556789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16967483065318,36.618602588711504,10.96606844936176,5.483034224680881,16.44910267404264,0.0,0.0,0.0,0.0,25.49169960531752,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,0.0,40.321855460095406,24.16967483065318,0.0,0.0,0.0,0.0,60.78827741936468,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,93.11614229024944,0.0,0.0,0.0,-1.743287037037036,0.0,-3.433451436130006,-12.939403817082388,0.0,0.0,0.4,10.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.5654,43.08400000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-phenolphthalein,-2.9,-66.26478112811921,2.818414793515452,-67.27330043588353,7.556313995538739,0.0,-10.500846976374682,-7.682426607902792,-9.091612094501269,20287.04638296236,508287.8021615925,226.2046566269923,0.237906047250634,13.183583868732672,13.183583868732672,0.7692743764172331,-2.968801965230536,0.7090674324574661,318.32799999999975,304.216,318.08920892800035,118.0,0.0,0.339670784151029,-0.507966596539713,0.507966596539713,0.339670784151029,0.833333333333333,1.375,1.916666666666666,11.665855631750103,-0.092695914774358,0.6600826203511101,-2.391442643038546,0.7226441475677701,-2.3494359119292643,2.880028156278206,-0.7510831480795781,3.173413175434831,2.396357940056959,1441.463985871008,28.59097545816254,25.632993161855453,11.632993161855453,17.697424060940868,13.337117307087384,6.520620726159658,4.728954059492992,4.728954059492992,3.397725320210358,3.397725320210358,2.401934508311759,2.401934508311759,-3.269999999999999,156737653.47125483,5.668652859335258,5.130512892774099,1.965641679204615,157.9761069594355,14.954479336014472,11.49902366656781,5.601050810983688,0.0,2.862399314465268,5.969305287951849,0.0,4.794537184071822,0.0,0.0,42.29693095364306,30.21209353831648,16.690354475090988,22.01255416573964,36.19811919412894,5.969305287951849,2.862399314465268,0.0,0.0,5.601050810983688,0.0,94.76283045874754,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,19.049320984631542,10.337913764783735,0.0,43.49744582490247,72.50902449195954,0.0,0.0,0.0,66.76,117.83221022425089,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,24.04836494230796,119.70484539487154,0.0,13.183583868732672,8.423845384980847,-6.3187212878978745,-3.102593636755794,-11.474293057264738,0.0,0.0,0.0,0.05,24.0,2.0,4.0,0.0,1.0,1.0,3.0,0.0,3.0,4.0,2.0,4.0,4.0,0.0,0.0,0.0,4.0,3.560100000000002,87.95310000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3,5-Tribromobenzene",-5.6,-26.61824676,3.80045975,-26.90007248,0.001,0.0,-11.7852,-7.9848,-9.885,5891.707377,261283.562395,124.452907,0.1375,7.467824074074074,7.467824074074074,0.132592592592592,0.132592592592592,0.679431347553725,314.8019999999999,311.778,311.77848639600006,48.0,0.0,0.064655285017831,-0.050756147503907,0.064655285017831,0.050756147503907,0.8888888888888881,1.111111111111111,1.333333333333333,13.67689729907503,-0.082905221110712,0.6514987567122781,-2.116514548829548,1.012709471437998,-1.9012182122220271,4.907776580193233,-0.340976284299035,2.081571823985754,3.603567451474547,232.30309024251744,9.464101615137755,7.133893419027682,8.891883036371794,5.464101615137755,3.566946709513841,4.445941518185897,1.31694670951384,3.695941518185897,0.65847335475692,1.847970759092948,0.382808105949888,2.370413950975045,0.659999999999999,416.3143647971509,4.52007352335602,3.17035591194168,2.39661867433346,83.24895743692447,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.78983169384804,18.127256122989884,13.418158547497242,4.11227566851066,4.11227566851066,47.78983169384804,0.0,0.0,0.0,0.0,0.0,31.545414670487123,0.0,0.0,0.0,0.0,0.0,47.78983169384804,0.0,0.0,0.0,4.11227566851066,31.545414670487123,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,13.418158547497242,0.0,0.0,0.0,0.0,47.78983169384804,4.11227566851066,23.5625,9.289722222222222,0.0,0.0,0.0,0.0,0.397777777777778,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,3.974100000000001,49.54200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ronnel,-5.72,-52.96493376539991,3.017899070741438,-53.39650898603664,4.61674072064456,0.0,-10.50068046998705,-7.482742856708159,-8.991752854769214,13977.766425028973,465188.7190265507,187.16874965181373,0.192169521525391,7.785700113378686,7.785700113378686,0.346483449861425,-4.474157848324515,0.600780192584579,321.54899999999986,313.485,319.89973478600024,90.0,0.0,0.379571641976445,-0.422480789894326,0.422480789894326,0.379571641976445,1.1875,1.75,2.3125,13.591981356462895,-0.245529040225599,0.357667065191763,-2.346287694844899,0.651298167135941,-2.281500866608841,3.880444101409871,-0.950513775369187,2.3454732743328472,3.428693762278984,645.6110380666398,19.0854219586974,15.214100176383091,11.192810786366095,10.562766589378365,7.409615888549856,7.099547909268315,2.242145728998313,6.159829683030952,1.26152284012019,3.715550482664293,0.648013059043654,1.901236593309187,0.459999999999999,49841.30707957302,6.575607840725159,5.873406505713595,3.47422024699636,125.03141382201126,13.571241485135452,5.749511833283905,0.0,0.0,0.0,6.718607232363179,0.0,0.0,0.0,0.0,34.802819670697545,6.042418707663295,31.92517971406712,26.03396839058573,24.53730993449721,53.328282991699375,0.0,0.0,0.0,0.0,14.075904917765175,27.15273735655057,0.0,5.749511833283905,4.5237471617118175,0.0,5.749511833283905,41.52142690306073,14.075904917765175,20.85435041206228,0.0,10.96606844936176,12.08483741532659,15.067899941223978,0.0,0.0,27.69,48.674128026221496,0.0,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,9.047494323423637,62.0994913704098,71.69393767846645,22.04865888587945,0.0,-1.307323554421767,0.0,-0.67324074074074,-1.167753684807255,0.0,-4.474157848324515,-6.314565180496069,0.25,16.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,8.0,6.0,0.0,0.0,0.0,1.0,4.542900000000002,70.40300000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-methylthiouracil,-2.436,-26.97153232,2.5049372400000003,-27.30162206,7.99,0.0,-9.9715,-7.4666,-8.719,3525.387906,99445.644911,93.722442,0.2524,11.183703703703705,11.183703703703705,0.138796296296296,-2.777962962962963,0.524768915748936,142.18300000000005,136.135,142.020083812,48.0,0.0,0.251350468425368,-0.336159348438251,0.336159348438251,0.251350468425368,2.0,2.777777777777777,3.444444444444444,11.53063629906276,-0.243448823964511,0.007939996088386,-2.255402857398621,0.052053584037286,-2.294513539885776,2.309735662384906,-0.94750641810529,2.094639700632517,3.85124122842232,476.7193683650496,11.964101615137755,10.210923771927645,5.027420352855368,6.675426480542942,4.947102672463695,2.460923771927642,1.284940345743496,1.650088717413607,0.6299701728717481,0.8125443587068031,0.364701474563452,0.5388999135647401,-0.9,1235.837423373185,2.053825260298777,2.144233422611801,1.498831263696128,65.3018798085188,4.977003270229252,0.0,7.59474992724656,0.0,5.559266895052007,0.0,9.771540454301077,0.0,0.0,0.0,0.0,19.06976556034237,15.848622371022415,1.37075855617022,8.306718381337282,12.217873443046695,0.0,9.954006540458504,0.0,6.851892117295679,0.0,26.861216552225745,0.0,0.0,5.559266895052007,0.0,0.0,12.217873443046695,9.954006540458504,0.0,11.622957887885836,11.17696221952934,10.836955891735116,2.823684156656401,0.0,0.0,48.65,28.9185714854496,4.794537184071822,0.0,9.954006540458504,0.0,0.0,0.0,0.0,0.0,12.217873443046695,8.306718381337282,42.117476851851855,4.515555555555555,11.557685185185184,0.0,-1.9207175925925912,0.0,-0.9087037037037032,0.0,-2.777962962962963,0.0,0.2,9.0,2.0,3.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,4.0,1.0,0.0,0.0,0.0,1.0,0.7409100000000001,36.9844,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Eugenol,-1.56,-35.63580841513358,4.073070759676773,-36.15983207591229,3.275618817754919,0.0,-9.986616173657236,-5.9135513279369984,-7.950083750797115,6119.064645444515,144064.1922589196,122.65004959993134,0.059322095658569,7.888125,7.888125,0.867448507180649,-3.112412367724869,0.693279663229387,164.2040000000001,152.10799999999998,164.083729624,64.0,0.0,0.293293741606704,-0.5042546024667081,0.5042546024667081,0.293293741606704,2.166666666666666,3.166666666666666,3.916666666666666,2.086617246330384e-15,-0.2431922020526,-2.574042828182681e-16,-2.355407297015818,3.2058034097505795e-17,-2.288670796627097,2.3740416050442953e-16,-0.942982616864374,2.423269384101265,3.854025891200864,673.641757117766,19.0330157158901,17.816496580927726,5.816496580927726,10.751941970368264,8.770620726159658,2.862372435695794,1.760310363079829,1.760310363079829,1.035352884514563,1.035352884514563,0.574441960411273,0.574441960411273,-1.44,67383.85176370389,1.89627584125547,3.809658461029751,1.784007561436673,89.055663786743,9.84567114490726,0.0,11.49902366656781,0.0,1.431199657232634,0.0,0.0,0.0,0.0,6.531038962001867,12.09449045369886,24.021213808352964,2.74151711234044,19.37477946441457,24.92401526277968,0.0,1.431199657232634,0.0,0.0,6.372924901329379,7.037952458882589,36.27381832272431,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,13.577960307222437,6.372924901329379,0.0,20.641795609569414,30.710366831027315,0.0,0.0,0.0,29.46,61.18371934950409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,16.509543775105055,92.97263709110187,0.0,0.0,4.051352513227513,-0.9356018518518512,-1.831164965986393,-4.089603174603174,-3.003761337868481,-1.218112572961283,-3.112412367724869,0.2,12.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,2.0,5.0,0.0,0.0,0.0,1.0,2.1293,48.55980000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Allyl-5-isopropylbarbital,-1.708,-46.65169571608911,3.3293930689154783,-47.23302121805585,1.334021542365922,0.0,-11.234272526132258,-7.904876980263912,-9.569596998674411,8464.63420807298,191800.5928798112,138.86255738823493,0.130287161581101,12.825753023431592,12.825753023431592,0.8672174981103561,-4.438773148148149,0.5279211833596781,210.2330000000001,196.12099999999995,210.100442308,82.0,0.0,0.327632476155671,-0.276803245700995,0.327632476155671,0.276803245700995,1.733333333333333,2.333333333333333,2.8,9.780356394816115,-0.244922514068563,-4.291139460038551e-17,-2.672999881229182,-8.11304686709023e-18,-2.820214701716835,1.919468129190299e-16,-1.103091632911042,2.548654095515764,4.381929648215198,741.4925771839013,23.54145188432738,21.119172062391502,7.119172062391505,12.651494223968111,10.401226817695626,3.50679962669571,2.491486112402,2.491486112402,1.6609739991829109,1.6609739991829109,0.9349663604711612,0.9349663604711612,-1.65,436533.4734799401,2.722077711566162,3.84175666620384,1.646044343663391,107.69828680585894,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,6.531038962001867,19.75585598062693,12.266882586692455,12.33682700553198,4.11227566851066,33.65639838291451,17.845473971041084,0.0,10.619626706576751,11.308948154759856,20.076709135920737,0.0,12.583110708037434,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,11.308948154759856,36.525811809963386,12.583110708037434,2.823684156656401,0.0,0.0,75.27000000000001,72.43386867633586,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.27278683069904,105.7710074955908,0.0,37.37951404635928,-1.734434996220712,-4.3905324074074095,-9.310532407407408,-3.890913643235071,-4.17673611111111,-10.064038643235074,0.0,0.5,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,5.0,0.0,1.0,1.0,1.0,0.5708999999999991,53.76640000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Pyrene,-6.176,-39.38161063,2.4283614,-40.16512624,0.0,0.0,-9.913,-7.4847,-8.6989,10262.455502,265040.34242,164.965919,0.3013,8.238832199546486,8.238832199546486,0.074074074074074,-0.504578189300411,0.365898568951057,202.25600000000009,192.176,202.07825032,74.0,0.0,0.06294657574988,-0.061032586380981,0.06294657574988,0.061032586380981,0.5,0.8125,1.125,11.255036909596535,-0.091433434694411,0.574590091448676,-2.272163287823871,0.6437877979476101,-2.040533318523605,3.1619796562763742,-0.402426977081752,2.597520845767481,2.626195130990261,1084.8632448825006,19.23760430703401,18.0,8.0,12.106836025229592,9.75,4.75,3.5,3.5,2.625,2.625,1.9375,1.9375,-2.079999999999999,608297.8217452118,3.20637380251651,2.732404740131078,0.8919499118477431,107.50512659651623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,32.31734528678877,0.0,13.7075855617022,13.7075855617022,32.31734528678877,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,32.31734528678877,0.0,0.0,60.42418707663295,0.0,0.0,32.31734528678877,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,81.38717981019568,0.0,0.0,-0.264701436130005,0.0,0.0,-4.455811707399006,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.584000000000002,70.14600000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Androsterone,-4.402,-64.20976218019118,3.636859778707783,-65.04635282097047,4.082614439823977,0.0,-10.54630872127736,-6.909398118257701,-8.727852922521858,20555.094688625293,456221.3181876909,211.20762016307623,0.098431823722923,14.060863220498636,14.060863220498636,2.89847179948145,-5.656044501133789,0.7329727353787581,290.4469999999994,260.20699999999994,290.22458020000084,118.0,0.0,0.210445180964551,-0.393119727658611,0.393119727658611,0.210445180964551,1.238095238095238,2.19047619047619,3.0,-1.5522654262557373e-15,-0.245990006885615,-3.8863267026055364e-16,-2.993538563353055,-2.4722886319520673e-16,-2.925207509468,-1.117521026978444e-16,-1.196119592856095,3.006539834861526,2.669586988193444,1574.8195135254143,41.284457050376176,40.316496580927726,10.316496580927726,21.715360710159075,20.816496580927726,5.908248290463863,4.783248290463863,4.783248290463863,3.556186217847897,3.556186217847897,2.428608627077939,2.428608627077939,-0.37,5092375346.797327,2.763912138714415,4.565586686358275,1.8370783753990887,170.47642558825288,5.108808191107212,5.783244946364939,0.0,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,79.97422042148412,50.16915494349236,7.450776583120208,49.65534350411545,5.783244946364939,1.431199657232634,0.0,34.40581168024588,77.14012637350575,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.40327082165477,4.794537184071822,34.40581168024588,110.81210647549204,0.0,0.0,0.0,0.0,37.3,117.3291830001166,10.277571408752705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,35.70016356148814,262.90179529828976,0.0,14.060863220498636,3.881837507730364,-10.687262377173097,-24.83781786429627,0.0,-50.67974443877901,-9.973004679603712,0.0,0.9473684210526312,21.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,4.0,0.0,4.0,4.0,3.959100000000003,82.74080000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-methyl gallate,-1.24,-41.579346917314425,2.9694166943215663,-42.01778172237013,4.62303365827313,0.0,-10.430676111517888,-7.461256669107334,-8.945966390312611,5276.182009460894,124526.92482290287,111.13946853598456,0.155476111517889,11.694426965230535,11.694426965230535,0.749598450491307,-3.120507960128496,0.43887114778305,184.14700000000005,176.08299999999997,184.037173356,70.0,0.0,0.337625500673257,-0.504143739604562,0.504143739604562,0.337625500673257,1.538461538461538,2.230769230769231,2.692307692307692,12.10559154164142,-0.243095415432289,0.059461400031829,-2.242002274644967,0.195458469721094,-2.272225062519938,1.310336831593281,-0.946397994392642,2.353875334581911,3.560764864751157,525.5739219846087,16.36987900907357,14.041241452319316,6.041241452319316,9.67325103691058,6.699489742783179,2.974744871391589,2.001891986877025,2.001891986877025,1.186341399387811,1.186341399387811,0.628050587489213,0.628050587489213,-1.91,23275.119308345937,3.098147011715068,3.220377950937103,1.636169663096454,85.31883071015307,20.063287527121684,0.0,17.248535499851716,0.0,4.293598971697903,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,12.08483741532659,0.0,19.45519673143068,31.711617492044603,5.969305287951849,4.293598971697903,0.0,0.0,0.0,7.037952458882589,17.648288907023584,0.0,17.248535499851716,0.0,0.0,17.248535499851716,0.0,32.627281291853976,4.736862953800049,0.0,17.211781456619917,12.08483741532659,0.0,0.0,0.0,86.99000000000001,47.90408215370974,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.063287527121684,11.147391752549003,59.97107402683295,0.0,11.694426965230535,12.028087561413454,-0.906087962962962,-3.930511148904005,-1.819814814814814,0.0,0.0,-3.120507960128496,0.125,13.0,3.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,3.0,5.0,5.0,0.0,0.0,0.0,1.0,0.5899999999999991,42.77590000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-fluconazole,-1.8,-65.05927625710959,3.6328830002026553,-65.81989824448083,3.588951335858315,0.0,-10.76901485177152,-7.136118840354261,-8.952569003513172,14981.396461750068,353834.3760738891,187.67356743477,0.129795000445691,15.30302484882842,15.30302484882842,0.097883597883597,-3.92425925925926,0.7515159753061991,306.2759999999998,294.18,306.1040654440003,114.0,0.0,0.211547756007863,-0.381137984362764,0.381137984362764,0.211547756007863,1.181818181818181,1.818181818181818,2.318181818181818,12.57146822617087,-0.164908481763828,0.410060908501698,-2.557930884407335,0.437120139308716,-2.650751247643146,2.470311693433449,-0.963023439479866,3.276322016666457,2.595684645972768,1192.5360615557877,25.96373713620825,22.347458809482063,10.347458809482063,15.555490988648463,11.376404886204812,5.468156595740949,3.729971084107062,3.729971084107062,2.293872595989213,2.293872595989213,1.458316105843951,1.458316105843951,-2.679999999999999,16339804.21439962,5.840473735712772,5.602446757322348,2.837573696145124,140.36580156881902,5.108808191107212,47.93201357362128,0.0,1.431199657232634,0.0,0.0,0.0,28.11239300753443,10.197363616602075,0.0,6.042418707663295,6.042418707663295,11.60587019936029,22.589029261823427,28.96798240432927,0.0,1.431199657232634,29.52892652878686,0.0,18.59477017961558,0.0,60.538636152643576,0.0,0.0,0.0,8.78083009534964,0.0,0.0,36.0689343771267,18.59477017961558,11.63444168209179,20.641795609569414,43.34074297885479,0.0,0.0,0.0,81.64999999999999,79.13340633225917,4.39041504767482,4.39041504767482,9.36360587029037,0.0,0.0,0.0,0.0,0.0,25.274128849603706,16.509543775105055,124.6395466952213,0.0,6.437642563198118,10.940770660115897,-5.593924792139079,-3.952777357856723,-4.714438040648357,-4.22023904006047,-7.619914021164024,0.0,0.23076923076923,22.0,1.0,7.0,0.0,0.0,0.0,1.0,2.0,3.0,7.0,1.0,9.0,6.0,0.0,0.0,0.0,3.0,0.735799999999999,70.29880000000001,0.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorzoxazone,-2.831,-32.69080032,3.89096552,-33.07404746,4.443,0.0,-10.9618,-7.0708,-9.0163,4239.066501,115950.480554,102.027979,0.0654,11.003291761148905,11.003291761148905,0.188888888888888,-1.005864197530863,0.653513515431402,169.567,165.53499999999997,168.993056048,56.0,0.0,0.416783325762521,-0.407862112126783,0.416783325762521,0.407862112126783,1.727272727272727,2.545454545454545,3.363636363636363,13.579627301391504,-0.088899750570866,0.758858846895426,-2.079246682169638,0.9445934149935512,-2.073868822664488,4.126338263858347,-0.440349859503747,2.498350122195151,3.144664303603686,617.7033147824009,11.325908934703556,9.141674649436911,5.897603595455366,6.947264862732148,4.695781863200325,3.126532740709593,1.846486170145868,2.224450643155095,1.121462913735939,1.310445150240553,0.716802512716425,0.8535513437051581,-1.219999999999999,2670.7362806266165,3.451270652474452,2.134222588474927,1.0315762364779,72.26977185609053,4.417150937053347,0.0,6.994862219970443,0.0,0.0,5.756062822229453,4.977003270229252,4.794537184071822,0.0,0.0,11.600939890232516,18.127256122989884,5.022633313741326,9.628976386126922,9.941268683892208,22.70066074949102,0.0,4.977003270229252,0.0,0.0,0.0,33.70048944303248,0.0,0.0,5.756062822229453,0.0,0.0,11.600939890232516,4.977003270229252,0.0,0.0,4.11227566851066,27.33894424411505,6.434475392069527,11.099720859258504,0.0,46.0,11.798481529892747,4.794537184071822,0.0,28.207191588326417,4.977003270229252,0.0,0.0,0.0,0.0,4.417150937053347,17.125057637071375,34.170788611741,5.607771478961954,11.351532501889643,-0.269166666666666,-0.444074074074073,-1.005864197530863,-1.133209876543208,0.0,0.0,0.0,0.0,11.0,1.0,3.0,0.0,0.0,0.0,1.0,1.0,2.0,2.0,1.0,4.0,0.0,0.0,0.0,0.0,2.0,1.774499999999999,41.8447,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,4,4',5',6-PCB",-7.92,-59.10991749,3.46295688,-59.63044211,2.001,0.0,-11.1526,-7.6897,-9.4212,18859.491929,652488.439485,217.158629,0.2108,8.022950365331319,8.022950365331319,0.024444444444445,-0.388523242630385,0.33973606315098,395.32700000000006,392.3030000000001,391.80544385600007,100.0,0.0,0.080891680683421,-0.08428815600622,0.08428815600622,0.080891680683421,0.684210526315789,1.157894736842105,1.684210526315789,35.494573926864526,-0.088900505714695,1.514564245536334,-2.198143164540628,1.890074378050328,-1.965728988844843,6.289311441859803,-0.370354726396746,2.499719362818697,3.026914071477951,678.772722928513,16.928203230275514,11.645751311064588,13.937253933193771,10.10683602522959,6.072875655532295,7.218626966596886,3.322875655532294,5.968626966596887,2.19603164800175,4.945237801148109,1.358986864673402,3.11267487973449,0.469999999999999,54493.88210944759,12.057952347038864,6.071664934514076,2.9133054618232093,148.82627241423612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.2489979392909,12.08483741532659,21.172169610876644,29.22544223721729,4.11227566851066,81.2065792316276,0.0,0.0,0.0,0.0,0.0,53.28568931917916,0.0,11.126902983393991,0.0,0.0,0.0,81.2065792316276,0.0,0.0,0.0,4.11227566851066,18.127256122989884,35.158433196189286,11.126902983393991,0.0,0.0,0.0,0.0,0.0,64.41259230257315,0.0,0.0,0.0,0.0,0.0,0.0,85.31885490013825,23.625834873043868,42.062916841633765,0.0,-0.8056457685955001,-0.034320987654319,0.0,-1.071007180650036,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,7.0,1.0,0.0,0.0,0.0,2.0,7.9274,86.94800000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-alloxan,-1.25,-31.7069308,1.49960625,-31.99966119,4.484,0.0,-11.7254,-10.2258,-10.9756,2354.28761,55200.055804,72.662606,0.6252,10.574444444444444,10.574444444444444,0.336574074074074,-1.555925925925926,0.379501895280331,142.07,140.05399999999997,142.001456544,52.0,0.0,0.328322814181226,-0.277481068397361,0.328322814181226,0.277481068397361,1.0,1.4,1.8,16.134896155457863,-0.07131383170445,1.495185393348251,-2.257313339992289,1.136700429039647,-2.7056316765580952,5.423288814123067,-0.494668296509713,2.081571823985754,3.073362581064944,275.43298574516496,9.464101615137755,6.527420352855368,4.527420352855368,5.464101615137755,3.105350962927557,2.210923771927642,1.445610257633932,1.445610257633932,0.7828634824518611,0.7828634824518611,0.391758300818502,0.391758300818502,-1.7200000000000002,416.3143647971509,4.152473466668685,1.903942959606998,0.858560836099145,57.500113249693584,0.0,0.0,2.823684156656401,0.0,0.0,23.628718917406022,25.003238258792216,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,22.001832892943685,23.628718917406022,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,23.628718917406022,14.383611552215466,0.0,0.0,0.0,2.823684156656401,0.0,0.0,92.34,23.628718917406022,19.178148736287287,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,2.823684156656401,13.268703703703704,0.0,42.14870370370371,-0.673148148148148,0.0,-4.62351851851852,-1.454074074074073,0.0,0.0,0.0,0.0,10.0,2.0,6.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,2.0,6.0,0.0,0.0,1.0,1.0,1.0,-2.0785,26.6884,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"1,3-Dichloropropane",-1.62,-18.58838126,6.81143676,-18.72506907,2.564,0.0,-11.2544,-4.4429,-7.8487,1813.498618,55618.05937,64.071263,0.0035,6.881944444444445,6.881944444444445,2.821180555555555,-2.927469135802469,0.479095430291746,112.98699999999997,106.939,111.984655552,32.0,0.0,0.043562710629541,-0.126671742880546,0.126671742880546,0.043562710629541,1.4,1.8,1.8,-2.0082918122722185e-17,-0.185223412823029,-0.084881030917796,-2.455023707087037,-1.232595164407831e-32,-2.454149928512436,3.1560893576872143e-17,-0.95341441792372,1.581285394678159,4.748408577925169,126.88683534178924,9.5,8.255928946018454,3.767786838055363,4.5,3.877964473009227,1.633893419027681,0.313982236504613,0.6919467095138401,0.094491118252306,0.28347335475692,0.017857142857142,0.160714285714285,0.58,88.55198210197693,1.04566800433103,4.58,4.58,50.50549071139301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,6.372924901329379,19.88876478376873,0.0,8.224551337021321,23.20187978046503,0.0,0.0,0.0,6.372924901329379,11.664213446747418,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,11.664213446747418,0.0,0.0,14.597476238350698,0.0,0.0,0.0,0.0,0.0,18.0371383480768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.42643111748635,40.65533950617284,9.886712962962962,0.0,0.0,0.0,-5.642361111111111,0.0,-2.927469135802469,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,1.854099999999999,26.05699999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Fluorobromobenzene,-2.67,-23.69308463,4.13542966,-23.99158261,3.61,0.0,-11.2705,-7.135,-9.2027,2937.213379,97567.282069,86.726339,0.0587,12.824074074074074,12.824074074074074,0.082407407407407,-1.066782407407407,0.567895666109502,175.00000000000003,170.968,173.948040448,42.0,0.0,0.123831666156935,-0.20696954171247,0.20696954171247,0.123831666156935,1.625,2.375,3.125,12.817078213281947,-0.091323822579981,0.633725069792444,-2.115867710394841,0.823187874014064,-1.965763125729924,2.907793047173252,-0.408193780404225,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,5.341925485133158,5.464101615137755,3.877964473009227,2.670962742566579,1.127964473009227,1.9209627425665792,0.5639822365046131,0.960481371283289,0.299848261109449,0.5730291217614061,-0.37,416.3143647971509,2.479660165211535,2.2660930762188523,1.301420976978959,61.08436812873583,0.0,5.817220841045895,0.0,0.0,0.0,0.0,0.0,4.39041504767482,0.0,0.0,21.972362605612645,18.127256122989884,4.472719515832414,5.483034224680881,9.8734492723557,15.929943897949348,0.0,0.0,0.0,0.0,0.0,34.45961518753148,0.0,0.0,0.0,4.39041504767482,0.0,15.929943897949348,0.0,0.0,5.817220841045895,5.483034224680881,28.64239434648559,0.0,0.0,0.0,0.0,23.94447696403578,4.39041504767482,0.0,10.515138223495708,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.483034224680881,41.09337962962962,2.796574074074074,0.0,0.0,0.0,-1.066782407407407,-2.073171296296295,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.5882,34.1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Chlorobromobenzene,-3.63,-23.51564995,3.97780923,-23.80901564,2.004,0.0,-11.0153,-7.0375,-9.0264,3753.47834,133623.02007,98.574417,0.0722,7.300254629629629,7.300254629629629,0.140648148148148,-0.218016975308641,0.59107452765141,191.455,187.423,189.918489908,42.0,0.0,0.063880346773226,-0.084343133221813,0.084343133221813,0.063880346773226,1.375,1.875,2.375,12.832819707274698,-0.089316915996498,0.642179879663173,-2.126740394562553,0.7339153678565651,-1.925848212030159,4.044703444584607,-0.390401016800412,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,6.097854431151613,5.464101615137755,3.877964473009227,3.048927215575806,1.127964473009227,2.298927215575806,0.5639822365046131,1.149463607787903,0.281991118252306,0.5747318038939511,-0.01,416.3143647971509,2.715581020046592,2.5130425620816013,1.4945035025015,67.22209895269125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.530883788181864,24.16967483065318,9.49535282957374,5.483034224680881,5.483034224680881,27.530883788181864,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,27.530883788181864,0.0,0.0,0.0,5.483034224680881,28.64239434648559,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,15.929943897949348,17.083974114913396,29.280416666666664,8.465617283950616,0.0,-0.145185185185184,0.0,0.0,-0.739737654320986,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.102500000000001,39.15200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3-Dimethylbutane",-3.65,-19.99506246951841,13.190405533884247,-20.300833527314964,0.045103980159249,0.0,-11.213034764808771,1.977368117961102,-4.61785769616238,2535.6185955176334,52262.42839375623,74.94788599960944,0.0,7.65625,7.65625,3.816666666666666,-4.010416666666668,0.4590282783168,86.17799999999993,72.06599999999999,86.109550448,38.0,0.0,0.029965444685567,-0.062529132306798,0.062529132306798,0.029965444685567,1.166666666666666,1.5,1.666666666666666,-0.0731566797614,-0.249810479104463,-0.530088655420856,-2.7090417789990298,-0.518930415306553,-2.616764599186491,-0.252091620249484,-1.176416913703677,2.070128780555937,6.709405496845121,283.8213180711526,17.0,17.0,3.0,8.25,8.25,1.25,0.75,0.75,0.25,0.25,0.0,0.0,0.0,3842.15901671182,0.415512465373961,2.222222222222222,2.25,60.233548602162,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.40756846918272,11.787915370726155,19.19061978638308,0.0,19.19061978638308,0.0,0.0,0.0,11.787915370726155,27.40756846918272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.787915370726155,46.59818825556583,0.0,0.0,0.0,0.0,0.0,39.19548383990887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.7875,0.0,0.0,0.0,0.0,-8.020833333333334,0.0,0.0,-15.26666666666667,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,2.2984,29.675999999999984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Butene,-1.94,-12.606224864568183,5.420935877666616,-12.828632796027538,0.505461705593665,0.0,-10.78354131160753,-5.362613606374954,-8.073102843383785,1078.8433161222165,23335.73376852008,50.94763352817689,0.008701537570167,6.93287037037037,6.93287037037037,1.114699074074073,-3.002546296296296,0.399986689205345,56.10800000000002,48.044,56.062600256,24.0,0.0,0.056949178878057,-0.103093227121161,0.103093227121161,0.056949178878057,3.25,4.25,4.5,-0.080249615649358,-0.247510393418622,-0.7140003345191961,-2.409459104515287,-0.65166727511191,-2.263526604293724,-0.2440136123136,-1.05609331681952,1.829215050497362,5.007620490306531,193.5936249829496,10.154700538379252,10.0,2.0,5.104059275497024,4.75,0.75,0.25,0.25,0.0625,0.0625,0.0,0.0,-0.26,188.4091502012283,0.243424431891084,2.74,1.740000000000001,38.38423834017763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.531038962001867,12.903963863331246,6.372924901329379,6.853792780851101,4.11227566851066,10.96606844936176,0.0,0.0,0.0,0.0,13.22481701862506,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.190885467986817,12.583110708037434,0.0,0.0,0.0,0.0,25.80792772666249,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,53.98414351851851,0.0,0.0,0.0,0.0,0.0,-1.122685185185184,-2.910879629629629,-4.11724537037037,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.5824,20.488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,4,5,5'-PCB",-7.68,-55.06789781,3.36269846,-55.60166893,3.102,0.0,-10.9168,-7.5541,-9.2355,16613.383288,561429.235128,204.319785,0.1888,8.046476442428824,8.046476442428824,0.063456790123456,-0.39423413398281,0.37011492235992,360.882,356.85,357.8444162080001,94.0,0.0,0.079957118137321,-0.084319595034147,0.084319595034147,0.079957118137321,0.6666666666666661,1.333333333333333,2.0,35.49368805446625,-0.088899776172197,1.475764225359364,-2.206125163365912,1.756162375165772,-1.9765422126856944,6.202578532928479,-0.370956876324636,2.499719362818697,3.026914071477952,679.6693198807528,16.928203230275514,12.267786838055365,12.80336051416609,10.10683602522959,6.383893419027681,6.651680257083045,3.133893419027681,5.401680257083046,2.018580684909004,4.198599197584159,1.234547097412743,2.417927006523943,0.179999999999999,54493.88210944759,9.986500650273472,5.6636735958285005,2.69713875564581,139.92797668752223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,24.16967483065318,21.172169610876644,25.573567479646183,5.483034224680881,69.60563934139509,0.0,0.0,0.0,0.0,0.0,54.30547471310113,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,5.483034224680881,24.16967483065318,30.13579988244796,11.126902983393991,0.0,0.0,12.08483741532659,0.0,0.0,53.34754028116853,0.0,0.0,0.0,0.0,0.0,0.0,75.08867356607595,31.477345993953143,35.82552024719352,0.0,-1.040219723691942,-0.157777777777776,0.0,-1.438202073010272,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,2.0,7.274000000000001,81.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-cytosine,-1.155,-23.98924904,3.31122444,-24.30390794,9.413,0.0,-10.2885,-6.9772,-8.6329,2160.586304,50262.609638,71.983224,0.1069,10.785,10.785,0.039907407407407,-1.08287037037037,0.467041616155029,111.10399999999996,106.064,111.04326178,42.0,0.0,0.346348716626573,-0.383483746221586,0.383483746221586,0.346348716626573,2.25,3.125,3.875,11.61056273934887,-0.140234358063887,0.280852868315944,-2.172456166245673,0.381681473034739,-2.398002186429957,2.450246350494096,-0.6219562694954981,2.069867104707236,3.502922479400539,388.1012680192028,10.171208396324303,8.749889076963736,3.749889076963736,5.947264862732148,4.1637989204817,1.822158133981826,1.066591180210002,1.066591180210002,0.5207955901050011,0.5207955901050011,0.269318340194449,0.269318340194449,-1.32,637.5190682498287,1.579746669168699,1.6512034657775692,0.8412053770519651,52.57113427600056,10.696720245955524,5.817862777835028,4.235526234984602,0.0,0.0,5.689743398203474,0.0,4.794537184071822,4.983978520947208,0.0,0.0,6.042418707663295,6.172895210814761,2.74151711234044,6.977043347325044,5.817862777835028,0.0,9.960981791176462,0.0,0.0,5.719716975726273,22.69959450075335,0.0,0.0,11.409460373929749,5.817862777835028,0.0,0.0,9.960981791176462,0.0,0.0,2.74151711234044,17.009851102549877,4.235526234984602,0.0,0.0,71.77000000000001,23.72292009451656,4.794537184071822,0.0,10.696720245955524,0.0,0.0,0.0,0.0,0.0,4.983978520947208,6.977043347325044,34.63759259259259,0.0,14.001296296296296,0.0,-1.122777777777778,-0.556944444444444,-0.597592592592592,-0.6949074074074071,0.0,0.0,0.0,8.0,3.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,2.0,4.0,1.0,0.0,0.0,0.0,1.0,-0.6479,29.2701,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,1,2-Trichlorotrifluoroethane",-3.04,-32.10409374354609,5.941984060869698,-32.160129403410394,1.15598849272655,0.0,-12.910923326262424,-6.9689133892839,-9.93994267785678,2298.5717445549376,77479.21777600933,69.7915646715682,0.008867677825944,11.544753086419751,11.544753086419751,3.685956790123456,-4.22608024691358,0.553756284383752,187.37500000000003,187.37500000000003,185.9017677,50.0,0.0,0.38297564766393,-0.199489487918321,0.38297564766393,0.199489487918321,0.875,1.0,1.0,35.53978294491513,10.76762853950623,2.506737605493095,-2.13158402038803,2.420074565788981,-2.268486715100819,6.5097663026127695,0.024088518104,1.2532975784630431,4.020391543176799,67.50977500432694,7.0,3.267786838055363,5.535573676110727,3.25,1.383893419027681,2.517786838055363,0.9955181380852692,2.705321990456252,0.321428571428571,1.25,0.0,0.0,0.659999999999999,21.30605883387173,8.66,2.119872868983176,2.28640330234173,58.51059803164988,0.0,0.0,0.0,0.0,0.0,9.968834452973244,0.0,0.0,13.17124514302446,0.0,23.20187978046503,11.600939890232516,0.0,0.0,13.17124514302446,34.802819670697545,0.0,0.0,0.0,9.968834452973244,0.0,0.0,0.0,0.0,0.0,13.17124514302446,0.0,34.802819670697545,9.968834452973244,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.968834452973244,13.17124514302446,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,30.570216049382715,12.489197530864196,0.0,-4.22608024691358,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,2.9189,26.345,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-9-Methylanthracene,-5.89,-38.2317924,2.20017323,-38.97455957,0.963,0.0,-9.6685,-7.4684,-8.5685,9698.276631,243867.157489,159.119339,0.3407,8.363425925925926,8.363425925925926,0.384578136810279,-2.943801965230536,0.46568308489933,192.26100000000008,180.165,192.093900384,72.0,0.0,0.063580662238224,-0.061629018718466,0.063580662238224,0.061629018718466,0.866666666666666,1.4,1.933333333333333,10.733004606336864,-0.243543591633203,1.623813946051283e-16,-2.312331093027108,0.099209937159257,-2.134080484272163,2.405848506273757,-0.9435059466621272,2.58436998090503,2.910865928706694,1061.6524114199287,20.582903768654763,19.5,7.5,12.31816089063478,10.25,4.25,3.0,3.0,2.125,2.125,1.4375,1.4375,-1.819999999999999,556621.6064873253,2.646738788259774,3.094623447309129,1.218907543452171,106.01932029937772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,40.00265917451515,4.11227566851066,12.33682700553198,16.44910267404264,21.544896857859182,0.0,0.0,0.0,6.851892117295679,0.0,59.94521986066665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,22.01255416573964,54.38176836896965,0.0,21.544896857859182,0.0,0.0,77.56956040689192,0.0,0.0,10.772448428929591,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,95.58926891744352,0.0,0.0,-1.623729213907784,-0.6087962962962961,0.0,-5.829608108675568,0.0,-2.943801965230536,0.0,0.066666666666666,15.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,4.301420000000003,66.19100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Antipyrene,0.715,-39.59827635,3.28260408,-40.20833192,9.66,0.0,-9.8316,-6.549,-8.1903,7899.048031,188377.226049,139.685089,0.1271,12.434781746031742,12.434781746031742,0.012479213907785,-3.272727820294784,0.6656235641878131,188.2300000000001,176.134,188.094963004,72.0,0.0,0.271112714604177,-0.285363178809569,0.285363178809569,0.271112714604177,1.357142857142857,2.1428571428571432,2.785714285714285,10.562672591018012,-0.245920662911884,5.313248068708913e-17,-2.338640697466918,-1.3250145058482385e-17,-2.381535483825734,1.64100907105159,-0.990334006449898,2.760772126882058,3.153295250762998,919.2823317057052,20.350852961085884,18.80267548146378,6.80267548146378,11.618802153517008,9.548551336231847,3.548551336231848,2.37597295765842,2.37597295765842,1.528114706750586,1.528114706750586,0.94886331435725,0.94886331435725,-1.7699999999999991,230745.3343648024,2.422989145128394,3.178135834949779,1.266725328841944,99.05675459996787,0.0,0.0,0.0,0.0,5.559266895052007,0.0,9.476340119217006,4.6818029351451855,0.0,0.0,18.127256122989884,18.93672953262227,26.93672493981532,13.91193761170488,16.44910267404264,0.0,0.0,9.36360587029037,6.975826900282246,6.851892117295679,0.0,52.30224431995206,0.0,5.687386274683562,5.559266895052007,0.0,0.0,0.0,9.36360587029037,6.975826900282246,6.851892117295679,22.143030668891097,41.04904943005159,0.0,5.687386274683562,0.0,26.93,67.02281242814172,4.794537184071822,0.0,9.36360587029037,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,91.30902262062232,0.0,12.434781746031742,0.0,-3.387762188208615,0.0,-5.419849340199041,0.0,-6.43619283824641,0.0,0.181818181818181,14.0,0.0,3.0,0.0,0.0,0.0,1.0,1.0,2.0,3.0,0.0,3.0,3.0,0.0,0.0,0.0,2.0,1.484419999999999,55.74700000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl butyl ether ,-0.99,-20.885482005881222,11.501303279586264,-21.140151718645143,1.549025289130528,0.0,-10.906458865270553,0.5948452879486551,-5.155805794251852,2129.200332492967,43543.20509293323,68.22927583130213,0.0,7.248958333333333,7.248958333333333,3.331675170068027,-3.694791666666668,0.474106795831282,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.056639288533304,-0.3846903791196,0.3846903791196,0.056639288533304,2.0,3.0,3.666666666666666,-2.149103836187893e-15,-0.248388284154935,-0.20702298742924,-2.590179393872709,-0.037372057178155,-2.537167352584933,-3.3301852072128004e-16,-1.131487943251253,1.953995358221782,5.503824749102498,296.5700807782033,15.207106781186548,14.908248290463863,2.908248290463863,7.457106781186548,7.158248290463863,1.1582482904638631,0.454124145231931,0.454124145231931,0.164562072615965,0.164562072615965,0.051031036307982,0.051031036307982,-0.04,1723.4239059516124,0.509750800996795,4.960000000000001,3.96,56.172210716936654,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,6.372924901329379,23.192247594990416,6.853792780851101,21.185965627842688,0.0,0.0,0.0,0.0,19.59774191995444,13.596937701798876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.596937701798876,4.736862953800049,0.0,36.04684459399708,0.0,0.0,0.0,0.0,9.23,33.19467962175332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.53355867346939,0.0,0.0,0.0,0.0,0.0,0.0,-7.325000000000002,-7.126883503401362,-3.331675170068027,1.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.4329,26.783999999999992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-7-methylpteridine,-0.854,-29.74078133,1.08669394,-30.17519804,4.557,0.0,-9.9468,-8.8601,-9.4034,4145.303686,100082.478834,100.743009,0.858,7.43943924792139,7.43943924792139,0.084259259259259,-2.57578939909297,0.5493567119827261,146.15300000000005,140.105,146.059246192,54.0,0.0,0.18101601136924,-0.249375714534865,0.249375714534865,0.18101601136924,1.454545454545454,2.454545454545454,3.363636363636363,11.957685059477098,-0.243459248748405,0.173113878129845,-2.195820953907907,0.178161287511415,-2.142783203549791,2.658713560424208,-0.945787446428292,2.164096237555093,2.807840794748582,594.9141050404634,12.792528739883943,11.288854381999831,5.288854381999832,7.786712265874595,5.788854381999832,2.788854381999832,1.791640786499874,1.791640786499874,1.070820393249937,1.070820393249937,0.6459674775249771,0.6459674775249771,-1.58,4678.776065594112,2.477015819512463,2.229407107173155,1.022828677227344,71.7864246904217,0.0,13.190830987752708,5.647177220767728,0.0,0.0,0.0,0.0,19.93591408378884,0.0,0.0,0.0,6.851892117295679,10.28517087932542,14.60834031800366,8.224551337021321,11.16387793838399,0.0,19.93591408378884,0.0,6.851892117295679,0.0,24.34309013044421,0.0,0.0,0.0,0.0,0.0,0.0,19.93591408378884,0.0,6.851892117295679,13.91847933186978,18.64916213559575,0.0,11.16387793838399,0.0,51.56,25.02208703692513,0.0,0.0,17.33677314919875,0.0,0.0,0.0,0.0,0.0,19.93591408378884,8.224551337021321,43.57994094860166,0.0,14.305968915343916,0.0,-0.7373842592592581,0.0,0.0,-1.3227362055933471,-2.57578939909297,0.0,0.142857142857142,11.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,0.7282199999999991,39.865000000000016,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-simazine,-4.55,-40.36400615637471,3.674442945164032,-40.84872242885708,7.334814863738602,0.0,-10.611073313078265,-6.936630833057944,-8.77384868723876,7427.336492820257,180752.22342696768,130.98969331433918,0.11074803731591,7.586783312862182,7.586783312862182,0.240267857142856,-3.275828254913076,0.771063921101783,201.6610000000001,189.565,201.078123064,72.0,0.0,0.228447014871881,-0.35431826421191,0.35431826421191,0.228447014871881,1.307692307692307,1.846153846153846,2.307692307692307,10.78076552207652,-0.249115135232102,-2.6025876228704773e-18,-2.478495394469501,5.0448765247332336e-17,-2.539196789738639,1.110379591743879,-1.038228600618641,2.418407849578098,3.383634833631472,579.0105471719646,20.008071689507773,18.11403245050902,6.869961396527472,10.92555748620835,8.81947740500432,3.303014687013631,1.65165464307063,1.9897163449620368,0.896318824347841,1.065349675293544,0.529478332801828,0.6806641220055191,-1.1,83328.66086506296,2.475165000612736,4.811985946578983,3.022964882181997,98.92886538051108,10.619626706576751,0.0,2.823684156656401,17.180264882017248,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,25.30472412482388,26.70130493033409,0.0,16.5312697183586,23.497618452205504,0.0,14.951935562841626,0.0,13.70378423459136,23.61334607520864,5.283586320044258,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.600939890232516,27.94565493147352,0.0,0.0,27.41136979629356,0.0,8.10727047670066,0.0,0.0,62.73,43.877768485240495,0.0,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,14.951935562841626,28.13220960859111,87.62578081695641,5.558476946334088,10.100694129503657,-1.205365646258503,0.0,-1.898672524565381,0.0,0.0,-13.06980261085916,0.0,0.5714285714285711,13.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,2.0,6.0,6.0,0.0,0.0,0.0,1.0,1.388599999999999,53.164400000000015,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"N,N-Dimethylacetamide",1.11,-20.16476974,4.95291301,-20.41217105,5.964,0.0,-10.5092,-5.5563,-8.0328,1725.046872,36604.477342,62.034107,0.0162,11.10152777777778,11.10152777777778,0.5763888888888881,-3.308796296296297,0.409906882836862,87.12199999999994,78.04999999999998,87.068413908,36.0,0.0,0.218425130790334,-0.349064265272172,0.349064265272172,0.218425130790334,1.833333333333333,2.5,2.666666666666666,-4.930072508840225e-32,-0.246529489078636,-1.0270230563781856e-16,-2.484788468831417,-2.080771721610048e-16,-2.598236204954161,-1.2571267334587382e-17,-1.003315070062747,1.761058677179562,5.263317272193634,232.30863402499347,12.654700538379252,11.85546188596382,2.855461885963821,6.276709006307398,5.624944538481868,1.124944538481868,0.640562761033451,0.640562761033451,0.203090491792517,0.203090491792517,0.0,0.0,-0.53,493.0964296102775,0.602375335439804,1.798837033645378,1.758184438040345,50.40016764277686,4.899909730850478,0.0,0.0,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,0.0,33.14037292339215,0.0,17.1313641896038,5.9071797293515065,0.0,4.899909730850478,0.0,6.851892117295679,13.951653800564491,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.75874326076648,4.794537184071822,0.0,19.188719122827656,0.0,0.0,0.0,0.0,20.31,31.61063537806216,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.33682700553198,60.71236111111111,0.0,10.52513888888889,0.0,0.0,-1.9143518518518512,0.0,0.0,-9.906481481481482,0.0,0.75,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.094499999999999,24.36799999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Simetryn,-2.676,-42.72580107552853,3.609144233808694,-43.26222749447084,5.381539064557522,0.0,-10.193146093544248,-6.58399479139233,-8.38859479139233,9486.891812878912,235548.61972700217,149.89538974183154,0.1385,7.401174768518518,7.401174768518518,0.043843537414965,-3.364496527777778,0.6896089091431421,213.3100000000001,198.19,213.10481648,78.0,0.0,0.230130959983293,-0.346772814875876,0.346772814875876,0.230130959983293,1.0,1.5714285714285712,2.0,1.373419408628662e-15,-0.247106228048704,-8.872371407826102e-17,-2.480385985397637,-1.4681992657921908e-17,-2.577593258212182,2.808452824003413e-16,-0.952282021426492,2.268457098309111,3.837738911247704,637.6181118766237,23.21517847069432,21.644316267963653,7.460812848891379,12.532658628886235,10.591529863463611,3.908026444391338,1.990866848325927,2.56013936522797,1.082574185835055,1.447722557505166,0.5811786427515191,0.835765051854592,-1.04,274102.20810288657,2.371335629685572,4.453891399348217,2.474837422061652,109.63239250260864,9.799819461700956,0.0,5.156436481820707,11.896678561972989,0.0,0.0,0.0,0.0,14.951935562841626,0.0,11.761884949391115,6.183924101116458,48.46468594368232,0.0,20.561378342553297,23.658563511364104,0.0,14.951935562841626,0.0,5.156436481820707,43.8870511639464,0.0,0.0,0.0,9.799819461700956,11.896678561972989,0.0,11.761884949391115,49.03916726508706,0.0,0.0,20.561378342553297,5.156436481820707,0.0,0.0,0.0,45.150000000000006,51.140346746039135,0.0,0.0,21.56170441109207,0.0,0.0,0.0,0.0,0.0,14.951935562841626,20.561378342553297,110.53562925170066,-0.043843537414965,9.9167791005291,-0.7898148148148131,0.0,-2.277314814814814,0.0,-2.80011574074074,-13.457986111111111,0.0,0.625,14.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,0.0,6.0,8.0,0.0,0.0,0.0,1.0,0.725499999999999,60.26200000000003,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethylene,-0.4,-6.27146113,5.67202262,-6.39907318,0.0,0.0,-11.2666,-5.5946,-8.4306,294.962079,6497.676919,27.688842,0.0066,6.203703703703704,6.203703703703704,0.74074074074074,-0.74074074074074,0.344496768553853,28.053999999999995,24.022,28.031300128,12.0,0.0,0.053155537306181,-0.106311074612363,0.106311074612363,0.053155537306181,2.0,2.5,2.5,-0.151713288081268,-0.173901180879609,-1.144337533314876,-1.876883799142032,-1.04613010004255,-1.7155102060057552,-0.427216405547301,-0.5880986409193001,1.360964047443681,3.675948764555208,55.61727061434748,5.154700538379251,5.0,1.0,2.642734410091836,2.25,0.25,0.0,0.0,0.0,0.0,0.0,0.0,-0.26,13.609640474436812,0.042408802008225,0.74,-6.106153846153846,20.03447211071316,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.062077924003734,0.0,0.0,0.0,5.483034224680881,5.483034224680881,0.0,0.0,0.0,0.0,0.0,0.0,13.062077924003734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,13.062077924003734,0.0,0.0,0.0,0.0,13.062077924003734,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,24.814814814814817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-1.481481481481481,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8022,11.254,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,3-Dimethyl-1-butanol",-0.5,-24.06185894362981,12.054761680037492,-24.37117967807193,2.242424564892808,0.0,-10.95289803547604,1.101873682355951,-4.925526133301412,2899.176380803667,60082.00886423036,79.49521092609113,0.0,7.567708333333334,7.567708333333334,3.452291666666666,-4.092708333333333,0.5304855425214601,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.21003700517241,-0.396355330770094,0.396355330770094,0.21003700517241,1.8571428571428568,2.571428571428571,3.0,-2.713785421126636e-15,-0.244322203247325,-0.011293377055703,-2.720930473584652,-3.026643575866957e-16,-2.645594258526881,-7.310420899146567e-16,-1.159842057100138,2.088586774988418,6.881466875349453,334.3570459914744,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.9770620726159652,0.9770620726159652,0.238531036307982,0.238531036307982,0.076546554461974,0.076546554461974,-0.04,6315.886407564978,0.6205555800980711,2.314107219514658,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,11.78791537072616,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.41499046939678,26.928601253216417,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.41499046939678,44.74846248342931,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,101.27499999999998,0.0,0.0,3.452291666666666,-4.092708333333333,0.0,0.0,-4.052083333333334,-15.5825,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Allyl-5-ethylbarbital,-1.614,-43.48447739320948,3.207853055858425,-44.01905670518023,1.639981389216208,0.0,-11.12984939819984,-7.9219928287396915,-9.525971031869457,7089.481673701624,161513.63646891149,127.29456659587548,0.130182495745793,12.509086356764923,12.509086356764923,0.7672174981103561,-4.126273148148149,0.5040346882192951,196.20600000000007,184.11,196.084792244,76.0,0.0,0.327632183183645,-0.276812603150522,0.327632183183645,0.276812603150522,1.714285714285714,2.357142857142857,2.857142857142857,10.935335966820046,-0.247543627914869,-2.4495409377082785e-17,-2.617619009659259,-9.242482304357178e-18,-2.7980109532226853,1.864433975667775e-16,-1.069672456155758,2.485482077501238,4.108984045742784,670.5497749682404,21.04145188432738,18.619172062391502,6.619172062391505,11.401494223968111,9.151226817695626,3.25679962669571,2.241486112402,2.241486112402,1.473473999182911,1.473473999182911,0.7967836247256831,0.7967836247256831,-1.65,133346.11345794142,2.683247599812791,3.610808232298108,1.408016175904205,98.5234036911267,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,6.531038962001867,12.903963863331246,12.74584980265876,9.59530989319154,4.11227566851066,30.914881270574064,17.845473971041084,0.0,10.619626706576751,5.41499046939678,19.59774191995444,0.0,12.583110708037434,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,33.30532748165663,12.583110708037434,2.823684156656401,0.0,0.0,75.27000000000001,66.06094377500648,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,89.1876240866717,0.0,36.57590010078105,-1.534434996220712,-4.104074074074075,-4.54050925925926,-3.663220899470899,-8.08738425925926,-5.500567365835224,0.0,0.444444444444444,14.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,4.0,0.0,1.0,1.0,1.0,0.324899999999999,49.219400000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"2,3,4-Trichlorophenol",-2.67,-32.11003799,3.74353261,-32.39357021,2.516,0.0,-10.7704,-7.0269,-8.8987,4843.392267,157788.965535,109.317225,0.0793,7.313626543209876,7.313626543209876,0.077237654320987,-0.352407407407407,0.6324908101043021,197.448,194.424,195.924947756,54.0,0.0,0.293175493046186,-0.506336098916313,0.506336098916313,0.293175493046186,1.3,2.0,2.6,16.312005156882243,-0.088888020032123,0.8733686800298911,-2.1319216083437382,1.163798025793592,-1.901389812909316,5.06775551685561,-0.748921351829341,2.126871930032342,3.563757676047911,326.4630927223895,10.171208396324303,7.5421417094915455,6.8099285475469085,6.00210641759854,3.679319145209635,3.4049642737734542,1.521070854745772,2.6549642737734542,0.8705398362919801,2.086066792215439,0.417412775288847,0.882319110393433,-0.11,701.8677369106731,4.704288835350261,2.8684763655192693,1.312974065812955,77.43701731096866,5.108808191107212,10.772145147025231,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,12.08483741532659,0.0,12.786783739823091,7.850325303447653,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,27.15273735655057,0.0,5.749511833283905,0.0,0.0,5.749511833283905,34.802819670697545,6.540007848339846,0.0,0.0,2.74151711234044,12.08483741532659,15.067899941223978,0.0,0.0,20.23,0.0,0.0,0.0,32.90224918983447,0.0,0.0,0.0,0.0,0.0,5.108808191107212,38.97553644027062,21.213186885865458,16.795918052406144,0.0,3.746651234567902,0.0,-0.2629012345679,-0.659521604938271,0.0,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,3.3524000000000003,43.13680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Anisole,-1.85,-23.1156654,4.26816326,-23.48041609,1.634,0.0,-10.3219,-6.0537,-8.1878,2815.589088,66751.791052,84.041393,0.0404,7.367824074074074,7.367824074074074,0.589914965986394,-2.8531509826152672,0.531625315412766,108.13999999999994,100.07599999999998,108.057514876,42.0,0.0,0.118357715137022,-0.496768568613476,0.496768568613476,0.118357715137022,1.5,2.25,2.875,1.0550544131490679e-15,-0.243096450499865,-9.086141176466636e-17,-2.271094203861744,-4.718099981625542e-17,-2.271598881944216,4.144616423996732e-16,-0.9430260882867192,2.172226073828985,3.401914583313317,394.3706069520281,12.6712083963243,11.908248290463863,3.908248290463863,7.148553027005267,5.908248290463863,1.9082482904638631,1.056186217847897,1.056186217847897,0.579124145231931,0.579124145231931,0.289562072615965,0.289562072615965,-0.98,2020.170248660956,1.127691298419683,2.358604859422515,0.997109257083298,60.14965446474297,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,12.08483741532659,0.0,18.004020908244346,15.702931403161807,0.0,0.0,0.0,0.0,0.0,7.037952458882589,30.21209353831648,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,7.037952458882589,0.0,0.0,10.96606844936176,30.21209353831648,0.0,0.0,0.0,9.23,42.99955783048296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,61.43311224489796,0.0,0.0,0.0,0.0,-0.6611111111111101,-3.168850151171579,0.0,0.0,-2.8531509826152672,0.142857142857142,8.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6952,32.99399999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-chloropropylate,-4.53,-65.8964989207246,3.966649582025722,-66.73933737174589,4.011527685803276,0.0,-10.918853277624317,-6.952201047590756,-8.935481430952882,20514.49522750369,544084.7912978611,223.3751340028307,0.123450580797296,13.70286611866969,13.70286611866969,0.7835811961101301,-4.084729247151536,0.8502651845040541,339.2179999999998,323.0900000000001,338.0476497320004,116.0,0.0,0.347444651381806,-0.460310653888521,0.460310653888521,0.347444651381806,1.272727272727272,2.0,2.636363636363636,11.256341478790793,-0.244853362216542,1.036576992486931e-16,-2.5203299096991723,0.058226441554545,-2.559945594915206,2.275014974114926,-1.085604745812864,2.807341113186735,3.235819847272442,1164.5692828688202,29.91976706183824,26.480673817410043,11.992531709446952,17.039340217707284,13.352709344400816,6.200389999955408,3.777794387270286,4.533723333288741,2.375323635892425,2.753288108901652,1.463862188279246,1.7000899839100132,-1.55,42480685.72474168,5.516058705777708,6.693774027464292,3.433603802096622,161.55523969386624,9.84567114490726,0.0,0.0,7.032250468216322,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,47.37155461111821,43.43691055694153,23.833269456200966,18.41684503248197,35.20158667153239,29.17118506841688,1.431199657232634,0.0,0.0,25.38485307252504,0.0,69.511519272183,0.0,0.0,0.0,0.0,0.0,23.20187978046503,18.589331163241685,15.13245094885556,0.0,45.39206556053868,48.33934966130636,10.045266627482652,0.0,0.0,46.53,100.8656776326599,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,45.194457780250985,130.1539093923948,11.699030737360836,13.70286611866969,2.800716809614791,-6.3012465356513,-2.339750251952632,-8.95080255224518,-4.084729247151536,-7.791105582150555,0.0,0.235294117647058,22.0,1.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,1.0,5.0,7.0,0.0,0.0,0.0,2.0,4.180900000000003,87.13080000000004,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Diisopropylsulfide,-2.24,-23.23577728397529,4.341123246902091,-23.544587670096945,2.652218805125303,0.0,-9.563237919718691,-5.222091045174364,-7.39267943802079,3809.97436809839,96752.66265775546,94.31046984162656,0.026649427110715,7.657060185185185,7.657060185185185,0.6944444444444441,-3.522106481481484,0.536661879995557,118.24499999999992,104.13299999999998,118.081621448,44.0,0.0,0.04109559009601,-0.156322329808469,0.156322329808469,0.04109559009601,1.2857142857142851,1.714285714285714,2.0,-2.212454834750021e-15,-0.249141064531123,-0.051878913376927,-2.611657960465604,-2.841290070118545e-16,-2.544372289745959,-4.480757774842554e-16,-1.062908166797119,2.092050081035124,6.154787845104639,302.8863710044552,17.707106781186546,17.408248290463863,4.224744871391589,8.707106781186548,8.408248290463863,2.224744871391589,0.760310363079828,1.780931089239486,0.204124145231931,0.612372435695794,0.102062072615965,0.306186217847897,0.35,6025.104233381158,0.715658712096058,3.36439215141839,6.35,70.35665862752722,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,27.40756846918272,10.45197933836772,19.19061978638308,0.0,19.19061978638308,11.761884949391115,0.0,0.0,0.0,37.85954780755044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,10.45197933836772,0.0,0.0,46.59818825556583,0.0,0.0,0.0,0.0,0.0,49.621432756941545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,101.05162037037034,-0.6944444444444441,0.0,-6.935416666666669,0.0,0.0,0.0,0.0,-14.08842592592593,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,2.5364,37.863,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Dinitrobenzene",-2.29,-36.80587825,3.08810746,-37.17563418,6.661,0.0,-12.4724,-9.3843,-10.9283,3917.638497,93392.769045,95.85949,0.3071,10.47933484504913,10.47933484504913,0.93574074074074,-1.143703703703704,0.494119262943899,168.108,164.07599999999996,168.017106608,62.0,0.0,0.275801085712687,-0.258305978673261,0.275801085712687,0.258305978673261,1.166666666666666,1.583333333333333,1.916666666666666,14.15791755227345,-0.091324735394048,1.052680418082832,-2.0942994076435992,1.08192049145285,-2.043366896013098,3.76781980907824,-0.465994663822951,2.131108207087412,3.79658402512736,462.7872820395884,12.618802153517008,9.52742035285537,5.527420352855369,7.285468820183674,4.677510338840181,2.67751033884018,1.711433165670055,1.711433165670055,0.96375516942009,0.96375516942009,0.5068775847100451,0.5068775847100451,-1.979999999999999,2250.450266684308,4.147484478053565,2.951611860781723,1.540010099734881,72.35723656516778,0.0,0.0,0.0,0.0,11.374772549367124,0.0,20.228636537531145,0.0,0.0,0.0,0.0,6.042418707663295,12.08483741532659,21.37207502997952,15.32965632231622,11.374772549367124,0.0,0.0,0.0,0.0,0.0,44.39831136818432,0.0,0.0,0.0,11.374772549367124,0.0,0.0,9.846622097635342,0.0,20.228636537531145,5.483034224680881,24.16967483065318,0.0,0.0,0.0,86.28,45.39106947765565,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,28.62747543461829,0.0,18.67126228269085,20.95866969009826,-2.2635185185185183,0.0,-3.993888888888888,0.0,0.0,0.0,0.0,12.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,6.0,2.0,0.0,0.0,0.0,1.0,1.503,39.75080000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethion,-5.54,-65.02896433798075,3.163345551219829,-65.59145198877901,7.744744844800111,0.0,-10.613136070155411,-7.449853925959432,-9.031445058255494,26415.94590676045,862716.7574799475,257.66732498122855,0.205516486503854,8.234965041572185,8.234965041572185,0.598119803476945,-5.1954605484169,0.343473898264282,384.4869999999997,362.31100000000015,383.9876164440005,116.0,0.0,0.247642487018289,-0.321948946130475,0.321948946130475,0.247642487018289,0.842105263157894,1.157894736842105,1.421052631578947,1.235971155055202e-15,-0.249074124109819,-1.5372892993003352e-16,-2.496173204187231,-1.238746139010296e-16,-2.423397124853575,1.851449995400387e-16,-1.055275584763774,2.521231842332266,6.902297014838078,874.4922067310102,33.74264068711929,30.66041351471082,13.715254220421556,17.242640687119287,14.685338358072034,11.804802372401973,1.9337313723022784,13.735560178988765,0.927930178334985,9.044780872004369,0.443363956209162,7.805790557663525,1.839999999999999,19692845.23778439,4.685950520785729,11.413012205652407,9.456846706093224,165.3522248518607,18.09498864684727,0.0,0.0,11.38707520155611,0.0,0.0,0.0,0.0,0.0,0.0,22.76344959222632,51.021280646460006,16.44910267404264,44.98051540233833,48.25167688259214,57.76423697105973,0.0,0.0,0.0,27.40756846918272,31.27292984063609,0.0,0.0,0.0,0.0,0.0,0.0,34.15052479378243,31.27292984063609,41.70870082412456,0.0,57.564256704927615,0.0,0.0,0.0,0.0,36.92,92.83102310360124,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.09498864684727,53.77040041302218,183.10743570392648,8.555521699420511,0.0,-3.434185248173346,-10.390921096833791,0.0,0.0,0.0,-29.97673994722878,0.0,1.0,19.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,10.0,16.0,0.0,0.0,0.0,0.0,5.005300000000004,95.12300000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-cortisone acetate,-4.21,-89.02016259,2.53634607,-90.0762361,9.879,0.0,-10.5076,-7.9713,-9.2395,32068.82476,734013.218559,265.755622,0.3807,15.30555960271824,15.30555960271824,2.350095982173852,-5.769040769085415,0.728838561931016,402.4869999999996,372.2470000000002,402.20423868000086,158.0,0.0,0.302565672494194,-0.457741925089701,0.457741925089701,0.302565672494194,1.413793103448275,2.275862068965517,3.0,1.8132196850817346e-15,-0.245986568264025,-3.8814420426561073e-17,-2.899497653584405,-7.53848279972381e-18,-2.878400501286042,0.0,-1.091671195609285,3.121936087437921,2.57664500582725,1974.8538152546075,47.37831517751085,43.94948974278318,13.94948974278318,25.43528094221026,22.587117307087382,7.678869016623521,6.160140277340888,6.160140277340888,4.515465544619742,4.515465544619742,3.149356917541801,3.149356917541801,-1.82,175974578581.66428,5.143803504740018,6.5920391778914365,2.781689026590061,212.84470254329324,9.84567114490726,11.384295757348628,12.342230189281228,7.214444603597573,0.0,5.969305287951849,19.178148736287287,0.0,0.0,0.0,19.276888764660622,55.119602092805394,66.54641253514009,4.11227566851066,68.77581801013098,23.319040127046662,1.431199657232634,0.0,28.511853994882795,70.76720147217637,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,42.01908402928649,23.915011690087333,28.511853994882795,104.91814879012895,11.625176276104837,0.0,0.0,0.0,97.74,140.78225711312697,18.495887220726125,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,37.07092211765836,262.93028298739125,0.0,55.45384423024928,4.146936346865549,-19.07936790389389,-29.20469539958709,-2.350095982173852,-36.254002526696425,-19.392901752154906,0.0,0.7391304347826081,29.0,1.0,6.0,4.0,0.0,4.0,0.0,0.0,0.0,6.0,1.0,6.0,7.0,3.0,0.0,3.0,4.0,2.560600000000001,103.68980000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Metronidazole,-1.22,-38.35054729099747,2.219530154134507,-38.73429368494059,8.189760799140986,0.0,-11.112521706231218,-8.893011961095878,-10.002730867783075,4741.355149284815,106246.93844870808,102.94114122269558,0.341373301193753,10.909075018896448,10.909075018896448,0.183657407407407,-3.465092592592593,0.515868008258149,171.15600000000006,162.08399999999995,171.064391148,66.0,0.0,0.342429702964761,-0.392286934651749,0.392286934651749,0.342429702964761,2.25,3.083333333333333,3.666666666666666,11.083448341227456,-0.243544398289533,4.5282274034825215e-17,-2.401635263372577,6.46522887794824e-17,-2.522674491969242,1.286249351407414,-1.043822428874959,2.664259793559975,3.786641820618569,565.8097121407661,16.800964908321227,14.566385657891464,5.566385657891463,9.269891162799384,7.069161593865779,2.660913303401916,1.6772058464509092,1.6772058464509092,1.015793892969022,1.015793892969022,0.57728211224791,0.57728211224791,-1.43,18886.937676546662,2.527651594096791,3.310964147709046,1.42412717427458,81.34362358557625,15.223126459872784,12.669754895130705,5.824404497999927,1.431199657232634,0.0,5.817862777835028,0.0,9.551078168738565,0.0,0.0,0.0,4.923311048817671,10.96416778580634,13.412778023767387,20.99818768928664,5.817862777835028,1.431199657232634,9.551078168738565,0.0,13.348751801611623,6.558985242916289,22.11161797758026,0.0,0.0,0.0,5.817862777835028,0.0,0.0,27.57338230881237,6.496859684315945,16.966210386061253,16.790472947361685,6.172895210814761,0.0,0.0,0.0,81.19,42.6462105799953,10.114318268765572,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,10.09278671205442,12.397268106594394,64.73456490929706,0.0,12.766802721088435,14.469833711262284,0.0,-2.544282407407408,0.0,-1.142795729402871,-10.034123204837492,0.0,0.5,12.0,1.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,1.0,6.0,5.0,0.0,0.0,0.0,1.0,0.092019999999999,40.704200000000014,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Chloroaniline,-1.66,-23.37846164,3.6151443,-23.72159623,5.66,0.0,-9.6978,-6.0827,-7.8903,3096.948519,84956.335125,88.74963,0.073,7.347129629629629,7.347129629629629,0.038765432098765,-0.485185185185185,0.5297860823199091,127.57399999999996,121.52599999999998,127.018876872,42.0,0.0,0.156215757709414,-0.398727447331065,0.398727447331065,0.156215757709414,1.5,2.125,2.625,11.098842282571754,-0.140248133294752,0.01169146365497,-2.237225164034415,0.159813978212874,-2.36481318171496,2.541426006260103,-0.622320569725621,2.112066060343762,3.596975831608289,350.0698580865508,11.04145188432738,9.825178068509183,4.58110701452764,6.374785217660715,4.807016225254508,2.29055350726382,1.162589034254592,1.540553507263819,0.5812945171272961,0.7702767536319091,0.290647258563648,0.385138376815955,-0.6900000000000001,971.5503877581306,1.6429334976328782,2.052669547891518,1.138019488647966,61.62049630887492,5.719716975726273,0.0,2.823684156656401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,24.16967483065318,10.710019588424888,5.483034224680881,8.306718381337282,17.28832616491608,0.0,0.0,0.0,0.0,5.719716975726273,29.192308144394502,0.0,0.0,5.719716975726273,5.687386274683562,0.0,11.600939890232516,0.0,0.0,0.0,5.483034224680881,24.16967483065318,7.846317470397728,0.0,0.0,26.02,29.85706110533674,0.0,0.0,10.742350289467598,0.0,0.0,0.0,0.0,0.0,0.0,19.9076582715698,43.12239229024943,5.508904006046862,0.0,-0.300370370370369,-0.373827160493826,0.0,-1.845987654320986,0.0,0.0,0.0,0.0,8.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,1.9222,35.86440000000002,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2-Dimethylpentanol",-1.52,-27.2246871521006,12.104394758141208,-27.580673874490166,2.013980411584534,0.0,-10.93449180079372,1.169894471676231,-4.882283527998292,3812.290179179353,79163.82792386282,91.2206564124854,0.0,7.768333333333333,7.768333333333333,3.523371598639455,-4.327083333333334,0.595840675627883,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210064819647766,-0.395820335897268,0.395820335897268,0.210064819647766,1.875,2.75,3.25,-5.225883754596464e-16,-0.248825791426153,-0.001611887292128,-2.738842822661295,-5.360885611028068e-16,-2.681230310230678,-4.072953019913517e-16,-1.161428198296698,2.218263037521374,7.241698229677479,436.5170594543042,20.207106781186543,19.908248290463863,3.908248290463863,10.06066017177982,9.612372435695796,1.7041241452319311,1.102062072615965,1.102062072615965,0.403093108923948,0.403093108923948,0.119265518153991,0.119265518153991,-0.04,22306.853105314945,0.731455280506015,3.079539221938775,3.026851631655436,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.928601253216417,11.78791537072616,24.378846473129144,2.74151711234044,25.67018653366051,0.0,1.431199657232634,0.0,5.41499046939678,33.3015261545458,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.41499046939678,53.86290449709914,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,117.6171173469388,0.0,0.0,3.523371598639455,-4.319791666666667,0.0,0.0,-8.429583333333337,-16.141113945578233,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.805,35.77479999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Furane,-0.82,-14.64521168,4.92222824,-14.85741247,0.521,0.0,-10.6532,-5.731,-8.1921,982.033263,23542.421819,49.825754,0.0144,6.876157407407407,6.876157407407407,0.319444444444444,-0.412037037037037,0.446031487550146,68.07499999999999,64.043,68.026214748,26.0,0.0,0.104317723311273,-0.472637769276522,0.472637769276522,0.104317723311273,1.4,2.0,2.2,10.783051557391628,-0.092552743042008,-0.192602016190434,-1.8528486026554232,0.066404671871484,-1.736966628448477,0.732640786968026,-0.409230002564541,1.984759607966271,3.292165666314956,206.2166615309899,7.016507857945051,6.408248290463863,2.408248290463863,4.125897657686229,3.158248290463863,1.1582482904638631,0.556186217847897,0.556186217847897,0.266624145231931,0.266624145231931,0.127577590769957,0.127577590769957,-0.7200000000000001,109.16177843814496,0.671631076571215,0.93079919643637,0.29336361254258,35.84561438424505,4.417150937053347,2.74151711234044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.08483741532659,0.0,15.219946382021924,9.900185161734228,0.0,0.0,0.0,0.0,0.0,0.0,24.56326668500808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,28.98041762206142,0.0,0.0,0.0,13.14,12.478429269681484,0.0,0.0,12.08483741532659,0.0,0.0,0.0,0.0,0.0,4.417150937053347,5.483034224680881,31.62962962962964,0.0,0.0,0.0,0.0,0.0,-0.6388888888888881,-0.8240740740740731,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.279599999999999,18.708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methoproptryne,-2.928,-56.27679810620532,3.595334790875427,-56.960216130568014,6.211450562152514,0.0,-10.216843556334563,-6.621452213226743,-8.41911542173359,15504.294402331809,372182.788376699,189.55405620260004,0.133534969822842,8.063774009029691,8.063774009029691,0.192993177432436,-4.030268920068027,0.5520554592449191,271.38999999999976,250.222,271.14668129200044,102.0,0.0,0.228190236340987,-0.384620319980973,0.384620319980973,0.228190236340987,1.5,2.388888888888889,3.166666666666666,3.87789684229057e-16,-0.247728818871959,-1.4005941362995241e-16,-2.578088854107912,-5.447152553866282e-17,-2.630677501133679,1.0222041086024488e-16,-1.0723717300432,2.660846042255645,3.864183108205805,1003.4802589910034,31.42228525188087,29.55256455842752,9.369061139355242,16.817115679262407,14.446991749427433,4.869061139355243,2.333187594682869,2.902460111584911,1.208243056201,1.573391427871111,0.70746678385364,0.9620531929567132,-1.08,21664885.20403385,2.982289697163917,8.097619192114914,5.503235108686716,141.96675736759826,15.356489660376802,0.0,7.980120638477109,11.896678561972989,0.0,0.0,0.0,0.0,14.951935562841626,0.0,11.761884949391115,26.2606332370372,43.93155108467735,8.224551337021321,33.60495967769063,23.658563511364104,0.0,14.951935562841626,0.0,31.251038086091093,36.89734819380804,0.0,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.761884949391115,47.24754951842256,4.736862953800049,0.0,46.12112170315495,5.156436481820707,2.823684156656401,0.0,0.0,71.96000000000001,80.0450648418721,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,19.688798516641672,28.868096723890577,163.07117960228746,-0.192993177432436,10.214488123934146,-2.148407641248775,0.0,-2.786708055135634,-3.813411399281935,-7.002097505668934,-15.436662537793133,-3.57205407632748,0.7272727272727271,18.0,2.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,7.0,2.0,7.0,12.0,0.0,0.0,0.0,1.0,1.8621999999999992,75.34940000000005,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Norea,-3.171,-49.06353968436402,5.376676246598219,-49.701232238143874,6.301796688904646,0.0,-10.148695842966434,-4.772027405440742,-7.46036363431876,11765.189011028178,258634.89241226585,160.56555475611242,0.010688893370055,13.083564893550012,13.083564893550012,0.964968584656084,-4.423379629629632,0.72357965966614,222.33200000000016,200.15599999999995,222.173213324,90.0,0.0,0.316598640114003,-0.334975704816264,0.334975704816264,0.316598640114003,1.4375,2.25,3.0625,-3.86312063659333e-16,-0.244322203247324,-3.6476201778403856e-16,-2.74021103418218,-1.597629685385327e-16,-2.808177866530011,-7.776891861585295e-17,-1.04397401071301,2.868078417315226,2.521342907024836,1068.097810583179,30.732050807568875,29.80267548146378,7.802675481463779,16.187392608830358,15.269371729481785,4.3221581339818265,3.203394579084992,3.203394579084992,2.253939136563765,2.253939136563765,1.588000344208743,1.588000344208743,-0.73,21079848.640838128,2.016346569741167,3.641209551364711,1.438272785003364,128.53968852978647,10.209723084138854,0.0,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,6.372924901329379,49.06753034676982,47.38471739231857,1.37075855617022,34.99230894197465,6.031114512338072,0.0,10.209723084138854,23.575830741452314,37.88251697499654,13.951653800564491,0.0,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,30.90057051210269,0.0,23.575830741452314,60.650554186221584,0.0,1.4118420783282,0.0,0.0,32.34,91.65083911349028,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.197771757902817,179.43895211325272,0.0,12.118596308893927,-1.122745181405895,0.0,-17.156258030990177,-6.987074829931973,-20.79941633597884,-7.825387377173094,0.0,0.923076923076923,16.0,1.0,3.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,1.0,3.0,3.0,3.0,0.0,3.0,3.0,2.082299999999999,63.05170000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-t-Butylbenzene ,-3.66,-28.54642957,4.71092117,-29.05276822,0.718,0.0,-10.5999,-5.889,-8.2445,5333.030819,122977.365691,114.183312,0.0366,7.808449074074074,7.808449074074074,0.884930083144368,-3.69690098261527,0.5114006703774441,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062581276312278,-0.062248045058848,0.062581276312278,0.062248045058848,1.2,1.8,2.3,-9.476532985186463e-16,-0.244322203247326,-2.0867524879196998e-16,-2.634014148532627,-2.6663578511785153e-16,-2.555340887655475,-7.309722030881755e-17,-1.094493327283816,2.338271300271639,4.270586308642417,580.4359612538192,19.46410161513776,19.0,5.0,10.425426480542944,9.5,2.5,1.75,1.75,0.875,0.875,0.4375,0.4375,-0.78,44520.685557172015,1.155447255440044,2.45179018632659,1.598288065805947,82.56075857943273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.76776989020351,10.978441961093775,12.33682700553198,6.853792780851101,19.19061978638308,0.0,0.0,0.0,0.0,25.970666821283817,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,0.0,45.30974762996714,30.21209353831648,0.0,0.0,0.0,0.0,61.74621185129729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,106.2080404383976,0.0,0.0,0.0,-4.894444444444445,0.0,-5.222893046107329,0.0,-11.090702947845813,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.984100000000001,45.14200000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-kebuzone,-3.27,-67.93838076108932,3.454345771117441,-68.94486968014661,2.703021300721779,0.0,-10.46771766164562,-7.013383582816552,-8.740596744232096,21510.347280895992,518824.2144124082,229.16230564134804,0.182733709081188,13.886949955908284,13.886949955908284,0.238931405895691,-4.395517998866215,0.795289995619019,322.3639999999997,304.22,322.13174243600054,122.0,0.0,0.258389153979655,-0.300030359093041,0.300030359093041,0.258389153979655,1.041666666666666,1.5,1.916666666666666,11.164813498978711,-0.243617664029439,0.202633409470298,-2.50085311924457,0.252426389894169,-2.5388067009950213,2.098220003083786,-0.972079516051548,3.09388490077928,2.545616657009943,1422.9184687177878,32.81495457622364,29.619172062391502,11.619172062391506,18.826920704511053,15.20679962669571,6.206799626695711,4.135249667298836,4.135249667298836,2.710715724675142,2.710715724675142,1.812825480201823,1.812825480201823,-2.95,352283038.5078022,5.021743558626254,6.661337060933212,2.926780301824599,165.30109963660163,4.794537184071822,11.67720263172802,0.0,0.0,11.814359458703011,0.0,9.589074368143644,10.017825047909064,0.0,0.0,36.25451224597977,37.39449184927824,15.968234794520916,26.45311666723954,39.05726556327944,28.97237695443508,0.0,0.0,5.893957685363079,19.59774191995444,10.017825047909064,60.42418707663295,0.0,0.0,10.017825047909064,11.374772549367124,0.0,0.0,17.59760440506795,14.383611552215466,5.893957685363079,44.27139593101842,60.42418707663295,0.0,0.0,0.0,57.690000000000005,114.88826363638556,14.383611552215466,0.0,10.017825047909064,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,142.95312248980048,0.0,40.22074174325887,-0.477862811791383,-2.530008582136558,-11.15148764343254,-11.469835850994311,-8.694541892374238,-3.850127452330285,0.0,0.210526315789473,24.0,0.0,5.0,0.0,1.0,1.0,2.0,0.0,2.0,3.0,0.0,5.0,6.0,0.0,1.0,1.0,3.0,2.966800000000001,91.26100000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-prednisolone acetate,-4.37,-89.00135298,2.62655947,-90.06870624,10.904,0.0,-10.3709,-7.7443,-9.0576,32362.025075,742195.179095,268.236885,0.3917,14.645056403249493,14.645056403249493,2.046538725938024,-5.730919863315699,0.7016123362777871,402.4869999999996,372.2470000000002,402.20423868000086,158.0,0.0,0.302565672487425,-0.457741927068125,0.457741927068125,0.302565672487425,1.517241379310344,2.413793103448276,3.137931034482758,1.267504027499111e-15,-0.24597811955197,-4.46079981436546e-17,-2.9231959128342933,-1.619987494688472e-17,-2.9081163652230853,1.0701769708832688e-16,-1.123511080795725,3.151956792398994,2.6167946308102623,1978.8538152546075,47.16277222788703,43.94948974278318,13.94948974278318,25.662607780656742,22.495365597551245,7.678869016623521,6.160140277340888,6.160140277340888,4.515465544619742,4.515465544619742,3.149356917541801,3.149356917541801,-1.79,230232619580.2666,5.156147460801329,6.607425415921919,2.789534497869769,212.87448142138848,14.954479336014472,5.601050810983688,12.342230189281228,8.645644260830208,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,25.328960510696195,55.75668336944418,53.7325189771972,14.304569363971307,67.71933046099616,17.535795180681728,2.862399314465268,0.0,28.511853994882795,64.1013696964676,6.558985242916289,23.72931976817597,0.0,0.0,0.0,0.0,0.0,0.0,48.85586495821138,19.120474506015512,28.511853994882795,90.80154043130004,23.72931976817597,0.0,0.0,0.0,100.90000000000002,140.43732388312438,22.608162889236784,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.954479336014472,33.01908755021011,265.4838834347422,0.0,40.14858382640739,8.43992222426543,-18.491204048073783,-25.01369582959547,-6.505037456538663,-31.743221614703188,-19.152563869837284,0.0,0.695652173913043,29.0,2.0,6.0,4.0,0.0,4.0,0.0,0.0,0.0,6.0,2.0,6.0,8.0,3.0,0.0,3.0,4.0,2.1284,104.59560000000003,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl propyl ether ,-0.39,-17.721100708953912,11.665023856851413,-17.929173038161558,1.574588458104303,0.0,-10.886829084128369,0.778182123700315,-5.054323480214026,1466.6355903044891,29769.74641502609,56.5953463663712,0.0,7.014583333333333,7.014583333333333,3.20625,-3.427083333333334,0.475268148935865,74.12299999999996,64.043,74.07316494,32.0,0.0,0.056628859297895,-0.384700977062887,0.384700977062887,0.056628859297895,2.2,3.2,3.8,-1.847535814212402e-15,-0.248292503397528,-0.207034388985966,-2.527668365432936,-0.037372174140947,-2.506029180811958,-5.237789007036367e-17,-1.112818539479325,1.768599062260046,5.029820073181639,222.5573374653365,12.707106781186548,12.408248290463863,2.408248290463863,6.207106781186548,5.908248290463863,0.908248290463863,0.329124145231931,0.329124145231931,0.102062072615965,0.102062072615965,0.025515518153991,0.025515518153991,-0.04,472.2159496234324,0.399117905435915,3.96,3.96,46.99732760220441,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,6.372924901329379,20.450730482649977,6.853792780851101,18.44444851550225,0.0,0.0,0.0,0.0,13.22481701862506,13.596937701798876,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.596937701798876,4.736862953800049,0.0,26.932402580327256,0.0,0.0,0.0,0.0,9.23,26.821754720423936,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,71.859375,0.0,0.0,0.0,0.0,0.0,0.0,-3.408333333333334,-6.744791666666668,-3.20625,1.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0428,22.166999999999994,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isopropyl acetate,-0.55,-23.96404015,5.14349978,-24.23598488,3.372,0.0,-11.5293,-6.3858,-8.9575,2193.50793,46874.09273,69.170342,0.0141,10.968819444444444,10.968819444444444,2.041898148148147,-3.605671296296297,0.46074798296339,102.13299999999995,92.053,102.06807956,42.0,0.0,0.302379100350563,-0.463155993249428,0.463155993249428,0.302379100350563,2.0,2.714285714285714,3.1428571428571432,-1.427149712956307e-20,-0.24744216527993,-1.0279121893003851e-16,-2.5110839189102823,-1.59219605349285e-16,-2.525540221532289,-4.152602582418666e-17,-1.086123121400436,1.9696493453014208,5.353245133194143,281.2887931089508,14.284457050376172,13.316496580927726,3.3164965809277263,7.127827084841576,6.362372435695795,1.362372435695794,0.7186436964131621,0.7186436964131621,0.194759775590615,0.194759775590615,0.092697702974649,0.092697702974649,-0.53,1307.847165280144,0.808906464082326,2.610921480426842,5.47,57.52379181664478,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,13.70378423459136,19.188719122827656,7.450776583120208,23.238985699574062,5.969305287951849,0.0,0.0,0.0,26.635694378837027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.049323314901836,9.53140013787187,0.0,34.26326191358924,0.0,0.0,0.0,0.0,26.3,32.60499966678887,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,72.17763888888888,0.0,10.968819444444444,0.0,0.0,-2.041898148148147,0.0,-3.605671296296297,-10.332222222222224,0.0,0.8,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.9579,26.901999999999987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Bromobenzene,-2.55,-19.46444237,4.3109695,-19.77040601,4.239,0.0,-10.9825,-6.6716,-8.827,2826.03161,94529.981662,86.259813,0.0517,7.264699074074074,7.264699074074074,0.105092592592592,-0.367407407407407,0.542045008837023,157.01000000000002,151.96999999999997,155.95746226,36.0,0.0,0.063459267035618,-0.062189990565026,0.063459267035618,0.062189990565026,1.2857142857142851,1.8571428571428568,2.428571428571428,11.24861457594212,-0.093495845972084,0.459119107067531,-2.143791250119245,0.563477998274261,-1.955397364672345,2.678646043596652,-0.435103483388329,2.081571823985754,3.603567451474547,230.2032247724076,9.464101615137752,8.377964473009227,4.963961012123932,5.464101615137755,4.188982236504613,2.481980506061965,0.9389822365046132,1.731980506061965,0.469491118252306,0.8659902530309821,0.234745559126153,0.432995126515491,-0.3,416.3143647971509,1.590203813280736,2.123680215888008,1.316124135604655,58.32380322597741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.057200020939234,12.08483741532659,4.472719515832414,6.853792780851101,6.853792780851101,15.929943897949348,0.0,0.0,0.0,0.0,0.0,34.68481305414889,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,0.0,6.853792780851101,34.68481305414889,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.68481305414889,0.0,0.0,0.0,0.0,0.0,15.929943897949348,6.853792780851101,36.24921296296296,2.916574074074074,0.0,0.0,0.0,0.0,-1.4157870370370351,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,2.4491,34.142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl-p-hydroxybenzoate ,-2.35,-36.591229561899375,3.380671677299278,-37.066063264394494,2.919013563743728,0.0,-10.787218809684498,-7.406532207596282,-9.096897024211245,5364.66522099479,126298.62345108102,113.36187667280048,0.104858186850268,11.846127645502644,11.846127645502644,0.7311281572814311,-3.377044949924416,0.67810167363512,166.17600000000007,156.09599999999998,166.06299418,64.0,0.0,0.33761175190921,-0.507966178785433,0.507966178785433,0.33761175190921,1.833333333333333,2.583333333333333,3.166666666666666,10.805529781415547,-0.247457830220447,6.106336697580805e-17,-2.385251909318249,0.004862950831336,-2.410946244175385,0.679223018537041,-1.05323150509827,2.3519846340806883,3.375673330093492,579.6354803134681,17.45566544670048,15.72474487139159,5.724744871391589,9.847241431989012,7.724744871391589,2.8164965809277263,1.6957057690291282,1.6957057690291282,0.9499149571305292,0.9499149571305292,0.500472996719256,0.500472996719256,-1.509999999999999,28364.9346870131,2.250214900863447,3.758873354833853,1.985036469518851,84.73190580423878,9.84567114490726,5.749511833283905,0.0,0.0,1.431199657232634,5.969305287951849,0.0,4.794537184071822,0.0,0.0,0.0,31.02156694794886,4.11227566851066,20.3469880716346,26.97703533451105,5.969305287951849,1.431199657232634,0.0,0.0,6.851892117295679,6.558985242916289,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,19.068298379207985,4.736862953800049,0.0,29.546707798596472,24.16967483065318,0.0,0.0,0.0,46.53,54.862820803797895,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,13.768026662764614,75.98001976253464,0.0,11.846127645502644,3.946135085978836,-0.954699074074074,-2.402743331128748,-3.570394935752077,0.0,-6.67777848639456,0.0,0.222222222222222,12.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,3.0,4.0,0.0,0.0,0.0,1.0,1.5689000000000002,44.06330000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Butanoyloxymethylphenytoin,-5.071,-75.22114644129852,3.686408913736202,-76.28964259834528,6.664706584651569,0.0,-11.046114911804644,-7.359723964639894,-9.20291853636454,25110.97883751388,598456.8485893048,246.23291162402467,0.145086755214047,14.28946251417233,14.28946251417233,0.5841547382842031,-4.286568168934243,0.640654581122153,352.3899999999997,332.2300000000001,352.14230712000057,134.0,0.0,0.32786640076667,-0.443595986244306,0.443595986244306,0.32786640076667,1.192307692307692,1.7692307692307692,2.307692307692307,11.25347859517677,-0.247644624646915,7.04431284277858e-17,-2.501045946586215,0.019060395588801,-2.566492248371004,1.192864644576931,-1.096638157445133,3.13002968403777,2.454205250502693,1560.894289916282,36.022061357410195,32.52742035285537,12.52742035285537,20.57675625728078,16.58586831040951,6.6386547149095545,4.4761571864672245,4.4761571864672245,3.085032460147898,3.085032460147898,2.046578609938715,2.046578609938715,-3.149999999999998,1791613967.0007365,5.423307034845497,7.390694315575708,3.055832602576418,179.46747710624877,10.046676307088426,0.0,13.6336873566144,0.0,5.9071797293515065,12.000419800289922,9.589074368143644,9.6944469149223,0.0,0.0,67.27607919392864,17.49982788472337,15.968234794520916,16.44910267404264,46.57672915157792,17.907599529641427,0.0,10.209723084138854,0.0,25.13666717233778,6.682920025902854,71.55109006002695,0.0,0.0,5.309813353288376,4.794537184071822,0.0,0.0,29.49042928639476,19.864862574327034,0.0,56.769057470582666,60.42418707663295,1.4118420783282,0.0,0.0,75.71,131.4879998720479,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,27.45625464556237,162.88772247369266,0.0,39.70348054711374,-0.5841547382842031,-6.446738456248736,-4.84664098023022,-14.569560508004372,-8.256990573132455,-8.137117764906439,0.0,0.25,26.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,6.0,7.0,0.0,1.0,1.0,3.0,2.782800000000001,94.90870000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-testosterone propionate,-5.37,-75.7239034,2.93003404,-76.71943542,4.041,0.0,-10.4908,-7.5607,-9.0258,27511.152363,620178.700603,246.619771,0.2136,13.37185194490254,13.37185194490254,2.32196555592786,-5.669543414588063,0.6732503232022301,344.49499999999944,312.23900000000003,344.2351448840009,138.0,0.0,0.305293342446168,-0.461777277291619,0.461777277291619,0.305293342446168,1.36,2.28,3.08,-9.735359986732063e-17,-0.248564360964881,-7.663341734301222e-17,-2.9450859922056223,-1.664211096802244e-16,-2.875232319726728,-1.275999949674752e-16,-1.143756254154578,3.048300764833383,2.5927963857986702,1848.8030701928567,46.01650785794505,44.22474487139159,12.22474487139159,24.31521969367193,22.816496580927726,6.816496580927726,5.297767841645094,5.297767841645094,3.8530080660544783,3.8530080660544783,2.648883920822546,2.648883920822546,-1.12,59291060015.90799,3.605875767958411,5.957185202717753,2.522852980595535,196.08575321882145,4.736862953800049,6.080018026949988,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,26.128780881956303,73.75940958082724,59.2835969571622,2.74151711234044,58.19021111939079,11.75255023431679,0.0,0.0,28.511853994882795,83.99201849080144,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,17.832568261266776,14.325937321943693,28.511853994882795,121.77627426129835,11.625176276104837,0.0,0.0,0.0,43.370000000000005,135.88159899610588,20.5551428175054,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,32.89820534808528,283.44914473300327,0.0,26.671803034134868,0.0,-13.288732919342364,-22.40990878799555,-2.32196555592786,-51.06862757179022,-14.36504626541545,0.0,0.818181818181818,25.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,3.0,5.0,3.0,0.0,3.0,4.0,4.840100000000005,96.88100000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Coronene,-9.332,-57.60559928,2.69275762,-58.75253634,0.0,0.0,-10.0409,-7.3481,-8.6945,21593.245947,569106.061591,239.599377,0.419,8.665524481397497,8.665524481397497,0.052201436130006,-0.411211367262954,0.210521373768609,300.3599999999998,288.264,300.09390038400034,108.0,0.0,0.062946584112193,-0.053719847184178,0.062946584112193,0.053719847184178,0.291666666666666,0.416666666666666,0.5416666666666661,11.629187942375747,-0.089320053349632,0.6714306932847851,-2.312699208414716,0.7616289416745491,-2.063546787566952,3.46324241970502,-0.380970263260605,2.832590712229091,2.144892142482037,1638.710400251617,25.856406460551025,24.0,12.0,16.928203230275514,13.5,7.5,6.0,6.0,4.875,4.875,3.9375,3.9375,-3.119999999999998,137216869.14812982,5.458970431336688,3.51815252239285,1.076478468113084,154.31811095232862,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.50902449195954,64.63469057357754,0.0,16.44910267404264,16.44910267404264,64.63469057357754,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,64.63469057357754,0.0,0.0,72.50902449195954,0.0,0.0,64.63469057357754,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,103.98629377676995,0.0,0.0,0.94824263038549,0.0,0.0,-4.934536407155449,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,6.919200000000002,105.03600000000009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-allopurinol,-2.266,-28.53845755,3.63701608,-28.89770752,5.5280000000000005,0.0,-11.0754,-7.4383,-9.2569,3012.959453,72040.502705,85.211922,0.1137,11.342037037037038,11.342037037037038,0.172685185185184,-0.8578703703703701,0.5192368565638921,136.11400000000003,132.082,136.038510748,50.0,0.0,0.261325601082012,-0.312457592054182,0.312457592054182,0.261325601082012,1.8,2.7,3.6,13.587297843301071,-0.084716834696145,0.83267263952858,-2.024444217200401,0.830719388955336,-2.194321674214121,3.439976550899855,-0.487261630093019,2.382358139099459,3.094201388947857,573.0958184381703,10.455665446700475,8.697102672463695,4.697102672463695,6.519744507803583,4.390192122731721,2.495764931731805,1.63916955878343,1.63916955878343,1.051443972999673,1.051443972999673,0.6177631724113221,0.6177631724113221,-1.65,1648.5918322568257,2.531037747759121,1.66292345242604,0.539770508356287,60.847142948682425,4.977003270229252,6.756982770635016,8.470861377424129,0.0,5.559266895052008,0.0,9.886243741654903,4.983978520947208,5.098681808301038,0.0,0.0,0.0,0.0,13.847025480951206,5.565201268996842,11.033401435232523,0.0,20.15137015706058,0.0,0.0,0.0,22.830071003904816,0.0,0.0,5.559266895052008,0.0,0.0,0.0,20.15137015706058,0.0,0.0,2.74151711234044,17.27080410885281,2.823684156656401,11.033401435232523,0.0,74.43,18.035533819832995,4.794537184071822,0.0,16.010404705461777,5.091706557583081,0.0,0.0,0.0,0.0,10.082660329248244,5.565201268996842,28.65305555555556,0.0,15.085555555555556,3.621203703703703,-1.030555555555555,0.0,0.0,-0.9959259259259252,0.0,0.0,0.0,10.0,2.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,3.0,2.0,5.0,0.0,0.0,0.0,0.0,2.0,-0.3538,34.5094,0.0,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chloroethylene,-1.75,-10.3243962,4.96998058,-10.43985159,1.949,0.0,-11.0683,-6.0983,-8.5833,630.229895,19148.646861,39.724914,0.0148,6.302469135802469,6.302469135802469,0.518518518518517,-0.641975308641974,0.397568972328232,62.499,59.475,61.992327776,18.0,0.0,0.074858455431614,-0.093597915653197,0.093597915653197,0.074858455431614,3.0,3.333333333333333,3.333333333333333,0.0,-0.163589871977802,-0.047237165351053,-1.847767995387536,6.938893903907228e-18,-1.6671557974066462,0.0,-0.526242678898289,1.360964047443681,3.675948764555208,58.86238311218401,5.154700538379251,4.377964473009227,2.133893419027681,2.642734410091836,1.938982236504613,0.8169467095138401,0.094491118252306,0.28347335475692,0.0,0.0,0.0,0.0,0.029999999999999,13.609640474436812,0.493513155658494,2.029999999999999,2.029999999999977,28.93276783742701,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.131978852234383,5.511253568079898,0.0,4.11227566851066,4.11227566851066,11.600939890232516,0.0,0.0,0.0,0.0,0.0,12.042292530081763,0.0,0.0,0.0,0.0,0.0,11.600939890232516,0.0,0.0,0.0,4.11227566851066,12.042292530081763,0.0,0.0,0.0,0.0,12.042292530081763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.713215558743174,18.820987654320987,4.78395061728395,0.0,0.0,-0.518518518518517,0.0,0.0,0.0,-0.641975308641974,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.3687,16.05,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-diphenamid,-2.98,-49.9247417566186,4.370708655442525,-50.7614136441693,5.71635289947587,0.0,-10.59029631761314,-6.219558076793692,-8.404927197203415,14035.339720188433,336839.5084388502,187.3793226963484,0.09136397144831,13.62979497354497,13.62979497354497,0.727727702191987,-3.768550406273623,0.806146951315279,239.3180000000001,222.182,239.131014164,92.0,0.0,0.233559224222624,-0.347999841342984,0.347999841342984,0.233559224222624,1.055555555555555,1.5,1.888888888888888,9.954608072783577,-0.244322203247323,-4.239225084401746e-16,-2.512351508616715,2.4383467289922382e-16,-2.610897175437308,8.319843954475098e-16,-0.997074530593231,2.711332965480893,3.271146382958743,1073.0033491427976,27.582903768654766,25.85546188596382,8.855461885963821,15.627561967393284,13.124944538481868,4.624944538481868,3.015562761033451,3.015562761033451,1.916955963283472,1.916955963283472,1.200668870365944,1.200668870365944,-2.089999999999999,10123032.759919465,3.075883532493291,5.496442955858815,2.591473597209772,131.75412005624733,4.899909730850478,0.0,0.0,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,60.42418707663295,11.126902983393991,22.17620513758581,20.972301803235496,28.09743263896556,5.9071797293515065,0.0,4.899909730850478,0.0,5.893957685363079,13.951653800564491,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,24.75874326076648,4.794537184071822,0.0,40.32375612365082,60.42418707663295,0.0,0.0,0.0,20.31,102.20379100615652,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.302895454893736,133.7664626900143,0.0,12.902067271352982,0.0,-2.573091458805743,-5.904109977324263,-11.237561046023348,0.0,-7.537100812547246,0.0,0.1875,18.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,0.0,2.0,5.0,0.0,0.0,0.0,2.0,2.906700000000001,73.42100000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tetrabromomethane,-3.14,-18.43214987,3.39377502,-18.45275196,0.002,0.0,-13.3471,-9.9534,-11.6502,3450.504691,208543.944423,94.030784,0.1784,3.125,3.125,0.25,-0.25,0.598168856715623,331.62699999999995,331.62699999999995,327.6733484,32.0,0.0,0.188532862425255,-0.047133215606313,0.188532862425255,0.047133215606313,0.8,0.8,0.8,79.96586260153978,11.952137398460293,2.075580310477927,-1.931180663658985,2.389978933774015,-1.746478933774014,9.519253210774613,2.141746789225386,0.7219280948873621,3.023715784073817,19.11941547876375,4.5,2.011857892036909,8.355844048495726,2.0,0.7559289460184541,3.927922024247862,0.428571428571428,11.57142857142857,0.0,0.0,0.0,0.0,1.92,3.609640474436811,6.92,2.28455463728191,24.676944444444445,64.20944145039498,0.0,0.0,1.052062565938453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.719775591797394,0.0,0.0,0.0,63.719775591797394,0.0,0.0,0.0,1.052062565938453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.719775591797394,1.052062565938453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.052062565938453,0.0,0.0,0.0,0.0,0.0,63.719775591797394,0.0,-0.25,12.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.1773,38.439,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 22,-4.871,-62.42359418231952,1.898441426287452,-63.36562051237518,9.604830091461372,0.0,-9.172107902512655,-7.273664932688333,-8.222885905766699,19782.71663425255,465582.52458086447,219.20407157830743,0.428937279983906,13.492497323003269,13.492497323003269,0.120680272108844,-3.856345190854122,0.9244134007979412,296.3739999999996,276.21399999999994,296.1637112600006,114.0,0.0,0.258996549066671,-0.377589509413971,0.377589509413971,0.258996549066671,1.545454545454545,2.454545454545454,3.227272727272727,10.234180131897707,-0.248744414930377,-5.3261175682756457e-17,-2.530564405498039,5.23961069880457e-17,-2.563637225304155,1.278906333061922,-1.033215829640793,2.852891234545348,2.831663042321693,1441.6670987770683,32.867360819030935,30.697102672463693,10.697102672463696,18.59598233696769,15.63740571823168,5.690192122731722,4.042613744158294,4.042613744158294,2.768158301637066,2.768158301637066,1.847336599821412,1.847336599821412,-2.56,202392000.98158425,3.849271999522966,5.32957019769781,2.185574851938653,158.28048509901097,15.109632814989332,5.817862777835028,1.4118420783282,0.0,5.9071797293515065,0.0,4.794537184071822,4.983978520947208,0.0,0.0,0.0,43.436910556941534,51.49941475676189,23.79201682191522,32.2507918296342,28.78720133123722,0.0,4.983978520947208,0.0,13.70378423459136,35.55814629986977,41.46947302486193,0.0,0.0,15.109632814989332,22.88002160188572,0.0,0.0,31.33967173517915,0.0,6.851892117295679,48.817744851995705,30.34257004146794,1.4118420783282,0.0,0.0,48.47,109.30888180642144,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,4.983978520947208,27.45625464556237,160.79454020911112,0.0,16.474917301797255,-0.316345899470899,-6.780471597589653,-2.937263400730661,-5.184223850869547,-1.107043847631645,-18.694108914616,0.0,0.294117647058823,22.0,1.0,5.0,0.0,1.0,1.0,1.0,1.0,2.0,4.0,1.0,5.0,6.0,0.0,0.0,0.0,3.0,3.179720000000001,90.37620000000004,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-phthalimide,-2.61,-30.75927674,2.83893471,-31.20186581,4.325,0.0,-11.5524,-8.7135,-10.133,3876.255706,96539.65028,98.218072,0.2493,11.413223733938018,11.413223733938018,0.041296296296295,-1.021296296296296,0.545102812910193,147.133,142.09299999999996,147.0320284,54.0,0.0,0.258423667381136,-0.288137122306096,0.288137122306096,0.258423667381136,1.181818181818181,1.636363636363636,2.090909090909091,13.016918861664802,-0.092695907528878,0.5662400995465281,-2.12441758572661,0.58164934651306,-2.391513971830222,2.8281200117764103,-0.456652484466961,2.480818804769801,2.913136683744606,494.9655869570756,12.196152422706634,10.263710176427685,5.263710176427685,7.374785217660715,5.302675481463779,2.855461885963821,1.972108527691955,1.972108527691955,1.318321434774427,1.318321434774427,0.8373299021014321,0.8373299021014321,-1.639999999999999,3959.3868124126034,2.772719726562499,1.9194618055555552,0.7411703067794461,70.1112717115339,0.0,0.0,1.4118420783282,0.0,11.814359458703011,0.0,14.898887721432018,0.0,0.0,0.0,12.08483741532659,12.08483741532659,0.0,16.60993720807487,16.483950671152723,11.814359458703011,0.0,5.309813353288376,0.0,0.0,0.0,35.29657781404717,0.0,0.0,5.309813353288376,0.0,0.0,0.0,11.814359458703011,0.0,0.0,26.19901157621852,24.16967483065318,1.4118420783282,0.0,0.0,46.17,47.110937272750185,9.589074368143644,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,6.894876303009082,36.68355253212396,0.0,22.82644746787604,0.041296296296295,-0.8499999999999991,-2.042592592592592,-2.32537037037037,0.0,0.0,0.0,0.0,11.0,1.0,3.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,1.0,3.0,0.0,0.0,0.0,0.0,2.0,0.5702,38.23870000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fenarimol,-4.38,-61.53549043870725,2.724071756930206,-62.40691318356396,5.065691966936939,0.0,-10.254271939692124,-7.530174845191486,-8.892232344313346,19888.29955327508,544065.8132073994,224.0267593529464,0.29483922204399,8.431035997732426,8.431035997732426,0.5892206265222131,-2.930864197530864,0.7869378281518701,331.20199999999977,319.106,330.0326683640004,110.0,0.0,0.21226646830699,-0.375905145817806,0.375905145817806,0.21226646830699,0.954545454545454,1.636363636363636,2.318181818181818,11.99856901482666,-0.092695567420806,0.6269993486144051,-2.416443368640326,0.7226441475677691,-2.394255669195105,2.8800281562782093,-0.803428304470811,2.773861362012806,2.763699391215447,1202.5418720562925,25.85892465059366,22.55860442748224,12.070462319519145,15.73189890355152,11.634764099704938,6.482444755259531,3.981364286357082,4.737293232375538,2.7278242101036323,3.200279801365166,1.75733701294843,2.079386205195873,-1.939999999999999,15859274.95117202,6.281848149564395,6.048272534848688,2.5887697480441823,154.69691207401496,5.108808191107212,13.275181081120136,0.0,1.431199657232634,0.0,0.0,0.0,9.967957041894415,0.0,0.0,53.41397331878151,23.69070761468688,33.51796003250617,13.7075855617022,20.18715230897963,23.20187978046503,1.431199657232634,9.967957041894415,0.0,5.601050810983688,0.0,93.72413289947576,0.0,0.0,0.0,0.0,0.0,23.20187978046503,16.507964890234266,5.601050810983688,0.0,31.768698592963403,66.9885117969021,10.045266627482652,0.0,0.0,46.010000000000005,99.32518371045944,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,44.82023174667733,97.47151481821004,12.161780687234929,7.008629342683575,3.580982510288065,-5.326851221970268,0.0,-6.668677493631196,-2.588489753926262,0.0,0.0,0.058823529411764,22.0,1.0,3.0,0.0,0.0,0.0,2.0,1.0,3.0,3.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,4.0676,87.03680000000001,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl benzoate ,-1.85,-29.34089109,3.75661089,-29.76106709,3.339,0.0,-11.3414,-7.584799999999999,-9.4631,3826.333711,91579.647245,97.150637,0.0945,11.46759873393802,11.46759873393802,0.6708947467876031,-3.041686153628118,0.546322425537599,136.15000000000006,128.08599999999998,136.052429496,52.0,0.0,0.337341426835442,-0.465417523195939,0.465417523195939,0.337341426835442,1.6,2.3,2.9,10.907951785265492,-0.243095064334965,-1.579106901207333e-16,-2.234495998069497,0.005188347610256,-2.274886698254682,0.718609403445106,-0.9464005708635372,2.211631091352589,3.38189892009317,477.7940288620541,14.24855866551393,12.816496580927726,4.816496580927726,8.059236629528227,6.362372435695795,2.362372435695794,1.38951955118123,1.38951955118123,0.7968218482065811,0.7968218482065811,0.403093108923948,0.403093108923948,-1.31,4799.23946823512,1.844844571703868,3.011779444695785,1.34501586290279,70.67611867918333,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,18.127256122989884,12.08483741532659,0.0,23.56747239994134,20.497468587233627,5.969305287951849,0.0,0.0,0.0,0.0,7.037952458882589,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,4.736862953800049,0.0,21.324057125130576,30.21209353831648,0.0,0.0,0.0,26.3,48.7828027768479,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,60.98423339474678,0.0,11.46759873393802,0.0,-0.794328703703703,-1.479629629629629,-3.719520975056687,0.0,0.0,-3.041686153628118,0.125,10.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,1.4732,37.781500000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-methyluracil,-0.807,-27.80287608,3.64895506,-28.13553026,6.877,0.0,-11.078,-7.4291,-9.2536,2671.529593,61731.080543,78.96399,0.0773,11.184375,11.184375,0.051851851851851,-2.9856481481481483,0.488107589403824,126.11499999999997,120.06699999999998,126.042927432,48.0,0.0,0.327541001968489,-0.303666054111972,0.327541001968489,0.303666054111972,2.0,2.777777777777777,3.444444444444444,11.641487051410513,-0.243236114275317,-3.979673823581435e-17,-2.262838519196676,-5.346017215458807e-18,-2.470169853951103,2.320556622949252,-0.984082950449311,2.094639700632517,3.851698638705624,511.9693683650495,11.964101615137755,10.210923771927645,4.210923771927642,6.675426480542942,4.973495874713716,2.026282279213758,1.271743744618486,1.271743744618486,0.663113719330512,0.663113719330512,0.316364183180079,0.316364183180079,-1.32,1235.837423373185,1.831226018262029,1.889429224705073,1.072463407768812,59.25653651571468,4.567099647791356,0.0,1.4118420783282,0.0,5.559266895052007,5.689743398203474,9.771540454301077,4.794537184071822,0.0,0.0,0.0,0.0,23.30341648727096,2.74151711234044,8.265634859179302,0.0,0.0,9.544102918020606,6.975826900282246,0.0,0.0,33.05339857987718,0.0,0.0,11.24901029325548,0.0,0.0,0.0,9.544102918020606,6.975826900282246,0.0,6.853792780851101,21.804388286621705,1.4118420783282,0.0,0.0,54.86,30.440151112015783,9.589074368143644,0.0,9.544102918020606,0.0,0.0,0.0,0.0,0.0,0.0,8.265634859179302,41.80581490929705,0.0,21.88749527588813,0.0,-2.771759259259259,0.0,-0.9993287037037032,-1.019907407407407,-2.9856481481481483,0.0,0.2,9.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,-0.9264,32.30369999999999,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-oxyphenbutazone,-3.73,-68.97600655279211,3.363021493301835,-69.98170558824782,5.511210703014546,0.0,-10.315235449623945,-6.952224938735744,-8.633708992016977,22342.81317110931,531567.506438124,232.64283499186183,0.166862074800186,14.028285541068271,14.028285541068271,0.264028250188964,-4.4775781840514,0.856458910793023,324.3799999999997,304.2200000000001,324.1473925000006,124.0,0.0,0.293092096755927,-0.5079642937125091,0.5079642937125091,0.293092096755927,1.125,1.75,2.333333333333333,10.704084946423643,-0.247680871325672,3.2240756718637463e-16,-2.613079864528139,3.905906344550906e-16,-2.5514476616406423,1.202002673120311,-1.130234591270304,3.112847517358815,2.567182632506805,1531.3775594466738,34.444711088220565,31.619172062391502,11.619172062391506,19.710224968592588,16.115047917159572,6.206799626695711,4.135249667298835,4.135249667298835,2.761746760983125,2.761746760983125,1.838340998355815,1.838340998355815,-2.819999999999999,814644802.3252474,4.625972040733008,6.743193220459684,2.847872143177904,168.8304225472167,5.108808191107212,11.643469518646985,0.0,0.0,13.245559115935643,0.0,9.589074368143644,10.017825047909064,0.0,0.0,37.72499804294432,42.627437147309145,12.33682700553198,25.08235811106932,40.742295126485054,23.189132008070136,1.431199657232634,0.0,5.893957685363079,25.970666821283817,10.017825047909064,54.38176836896965,0.0,5.749511833283905,10.017825047909064,11.374772549367124,5.749511833283905,0.0,18.35436730704286,9.589074368143644,5.893957685363079,52.01507938851804,54.38176836896965,0.0,0.0,0.0,60.85000000000001,115.1850367169706,9.589074368143644,0.0,10.017825047909064,0.0,0.0,0.0,0.0,0.0,5.108808191107212,27.47561222446681,159.74844130796092,0.0,28.04696074263037,3.554234566327351,-2.604975802049215,-9.851091179718752,-10.77088745749167,-13.087170931771858,-3.952177912553822,0.0,0.263157894736842,24.0,1.0,5.0,0.0,1.0,1.0,2.0,0.0,2.0,3.0,1.0,5.0,7.0,0.0,1.0,1.0,3.0,3.493400000000002,92.53580000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,5'-PCB",-6.47,-46.97732848,3.78354107,-47.5394476,3.368,0.0,-10.8881,-7.1045,-8.9963,12600.421955,400087.183705,179.009015,0.1285,7.986229528848577,7.986229528848577,0.154567901234567,-0.488453955656336,0.607288405418812,291.99199999999985,285.944,289.92236091200016,82.0,0.0,0.067067838885595,-0.084319595060673,0.084319595060673,0.067067838885595,0.8125,1.5625,2.3125,13.17015968497958,-0.09133369700158,0.645436980859009,-2.218023893915813,1.097517222597853,-1.99571757825624,4.646900077183367,-0.399498472627443,2.499719362818697,3.026914071477952,679.6693198807528,16.928203230275514,13.511857892036907,10.535573676110728,10.106836025229592,7.005928946018454,5.517786838055364,2.755928946018454,4.267786838055364,1.7581698769758192,2.988795345213174,1.080718913883073,1.7421567416492212,-0.4,54493.88210944759,6.510486334090374,4.8484918126975,2.3058823529411763,122.13138523409452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.48859697625666,24.16967483065318,21.172169610876644,18.26981796450397,8.224551337021321,46.40375956093006,0.0,0.0,0.0,0.0,0.0,56.34504550094507,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,8.224551337021321,36.25451224597977,20.090533254965305,11.126902983393991,0.0,0.0,36.25451224597977,0.0,0.0,31.21743623835929,0.0,0.0,0.0,0.0,0.0,0.0,54.6283108979514,46.6465004479158,23.80181566865429,0.0,-1.094937641723354,-0.309135802469135,0.0,-2.599798227933147,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,5.967200000000002,71.918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Quinethazone,-3.29,-56.36194212625017,2.8490099192564142,-56.990547458976366,13.161729556384998,0.0,-10.39479405386268,-7.545744745642068,-8.970225684775148,13684.425884013828,363653.5735285835,180.46726832015395,0.193765066394351,12.694210600907027,12.694210600907027,0.314567743764172,-5.128436594545223,0.7519576768853881,289.7439999999998,277.648,289.0287899240003,98.0,0.0,0.254514476591521,-0.364598152222572,0.364598152222572,0.254514476591521,1.777777777777777,2.555555555555555,3.222222222222222,11.842243933557643,-0.247532357599239,4.4370171345404265e-17,-2.631970540997117,0.092429691818985,-2.766669344572123,2.297585210587514,-1.077353963800181,2.590983012996248,2.996887058379042,1031.548364711936,23.77350269189626,20.352598421364554,9.925023948310734,13.273502691896262,10.046419619136616,6.075593038946649,3.069145679223123,4.805491122352528,1.9116088002676568,3.129229401096774,1.206045421501835,2.143830548206666,-1.31,1062367.8099037868,4.661029253561077,4.415914170468824,2.287810729152272,126.64239223809057,10.619626706576751,7.719167632174177,2.823684156656401,10.023291153407584,5.9071797293515065,0.0,4.794537184071822,13.542820220500968,0.0,0.0,18.4528320075282,18.45776231665597,6.853792780851101,26.527573999968755,29.82577093107531,33.21879704767517,0.0,5.309813353288376,5.12502323617203,24.262127745479045,5.309813353288376,22.67092222076491,0.0,0.0,15.74464994274878,5.687386274683562,0.0,11.600939890232516,20.466803965016656,10.023291153407584,0.0,34.54887414375564,16.980320890844364,10.670001627054129,0.0,0.0,101.29,78.98574371314702,13.212334168400758,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,28.21437665290707,115.69133187983388,5.782880146657426,11.36493177595112,-2.839073924737479,-2.221177721088435,-1.759488063744016,-2.496293146888383,-7.326353182476696,-3.623876724517735,-5.128436594545223,0.3,18.0,4.0,6.0,0.0,1.0,1.0,1.0,0.0,1.0,4.0,3.0,8.0,4.0,0.0,0.0,0.0,2.0,0.8788,67.99310000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-Chlorophenol,-1.06,-24.01340004,4.17166755,-24.3243655,1.262,0.0,-10.5643,-6.3927,-8.4785,2827.631645,78741.199744,84.349686,0.0464,7.25337962962963,7.25337962962963,0.276851851851851,-0.461435185185185,0.5671077548351331,128.55799999999996,123.518,128.00289246,42.0,0.0,0.293174108050347,-0.506395631398308,0.506395631398308,0.293174108050347,1.625,2.375,3.125,11.253100727422591,-0.092696223592501,0.525348347221937,-2.158258434897677,0.588796049782574,-1.9492116063321951,2.749753491195805,-0.74907350506305,2.126871930032342,3.563757676047911,324.3632272522796,10.1712083963243,8.78621276347309,4.5421417094915455,6.00210641759854,4.301354672200408,2.271070854745772,1.143106381736545,1.521070854745772,0.610129028358795,0.876262939844455,0.285776595434136,0.380267713686443,-0.6900000000000001,701.8677369106731,1.9207020043408791,2.052669547891518,0.927965287531715,59.64042585754096,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,23.685777305559107,12.08483741532659,0.0,10.505667538422207,10.591842415788092,11.600939890232516,1.431199657232634,0.0,0.0,0.0,0.0,29.192308144394502,0.0,5.749511833283905,0.0,0.0,5.749511833283905,11.600939890232516,6.540007848339846,0.0,0.0,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,20.23,24.16967483065318,0.0,0.0,10.772145147025231,0.0,0.0,0.0,0.0,0.0,5.108808191107212,18.515173772146028,35.45992283950618,5.520046296296295,0.0,3.722777777777778,0.0,-0.354012345679011,-1.737623456790122,0.0,0.0,0.0,0.0,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0456,33.1168,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Methylchrysene,-6.59,-47.83089031,2.64687831,-48.76289856,0.836,0.0,-9.8895,-7.2426,-8.5661,15120.558151,383845.604116,199.046997,0.2899,8.593317743764171,8.593317743764171,0.345545162509447,-3.042310326908542,0.359346592036474,242.32100000000008,228.20899999999995,242.109550448,90.0,0.0,0.063228326868945,-0.061628990051753,0.063228326868945,0.061628990051753,0.7368421052631571,1.473684210526315,2.31578947368421,11.01277473859514,-0.243556449584436,0.274512998672823,-2.316016117961562,0.401229259733812,-2.134104635254952,2.844275959576416,-0.94446842755496,2.732060366876132,2.628278320092207,1547.9583433154944,24.892304845413268,23.5,9.5,15.139528095680696,12.5,5.5,4.0,4.0,2.9375,2.9375,2.125,2.125,-2.339999999999999,11108642.145589726,3.606037919299951,3.825757206078874,1.465061038379444,131.51092583144853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,66.46660578429623,44.73268889578145,4.11227566851066,15.07834411787242,19.19061978638308,32.31734528678877,0.0,0.0,0.0,6.851892117295679,0.0,72.03005727599324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,24.754071278080072,66.46660578429623,0.0,32.31734528678877,0.0,0.0,95.04062203668332,0.0,0.0,16.158672643394386,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,114.82492968382894,0.0,0.0,-2.355341658268244,-0.709665532879818,0.0,-7.467612165772337,0.0,-3.042310326908542,0.0,0.052631578947368,19.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,5.454620000000004,83.69700000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenetole,-2.33,-26.28236733132855,4.245718235432317,-26.695033638236545,1.6759098481903272,0.0,-10.291857295179335,-6.046156346212918,-8.168956820696128,3706.09097575303,86668.49593614257,95.61819715840582,0.041499881379197,7.471990740740741,7.471990740740741,0.669634353741496,-3.165650982615269,0.583207158693772,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.118769305480158,-0.493890114299603,0.493890114299603,0.118769305480158,1.666666666666666,2.444444444444444,3.111111111111111,-1.285899589490292e-16,-0.247456923236852,-8.394523674580832e-17,-2.405572639560684,-1.383780442593113e-16,-2.422856610322207,1.741965441610561e-16,-1.051764737196417,2.280042729720387,3.385895886149506,476.22672064264697,15.171208396324303,14.408248290463863,4.408248290463863,8.398553027005267,7.158248290463863,2.158248290463863,1.1582482904638631,1.1582482904638631,0.630155181539914,0.630155181539914,0.340593108923948,0.340593108923948,-0.98,7113.733316727609,1.217135751249382,3.126921794878097,1.7620129800279671,69.3245375794752,4.736862953800049,5.749511833283905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,18.93672953262227,4.11227566851066,16.154295136107827,18.44444851550225,0.0,0.0,0.0,0.0,6.851892117295679,6.558985242916289,30.21209353831648,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,6.558985242916289,0.0,0.0,20.55947767899788,30.21209353831648,0.0,0.0,0.0,9.23,49.37248273181235,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,76.85319031084657,0.0,0.0,0.0,0.0,-0.8267361111111101,-3.703955026455024,0.0,-6.322499173280425,0.0,0.25,9.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,2.0853,37.61100000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-ethyl cinnamate,-3.0,-37.79131279120931,2.874668217806651,-38.36374812899187,3.627980597426841,0.0,-10.8395408353516,-7.9648582581951715,-9.402173844851552,6978.471695079923,165914.7454616861,131.23254493349714,0.197403302381329,11.748663863693626,11.748663863693626,0.736673639395049,-3.434072131939197,0.521288551019155,176.2150000000001,164.11899999999997,176.083729624,68.0,0.0,0.330250828377209,-0.462824856507751,0.462824856507751,0.330250828377209,1.7692307692307692,2.538461538461538,3.230769230769231,10.256697097195632,-0.247472886076591,-1.111341811066466e-16,-2.383771600027272,3.6806576142285537e-17,-2.410940978913623,3.244882825886473e-16,-1.05334221143567,2.482046372084211,3.433128721027277,719.4039169668068,19.90325920389318,18.316496580927726,6.316496580927726,11.130603834574146,9.112372435695796,3.112372435695794,1.7415816237971962,1.7415816237971962,0.933290811898598,0.933290811898598,0.497895405949299,0.497895405949299,-1.569999999999999,106082.66194287916,2.265010762983207,5.142279384736165,3.5596458780866262,94.70122399086009,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,30.21209353831648,18.46741535502824,10.164347414546226,18.895812248448262,25.980502811914505,12.021377033987417,0.0,0.0,0.0,6.851892117295679,6.558985242916289,41.82761677604904,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,28.86444628303531,36.26416528435204,0.0,6.052071746035566,0.0,26.3,67.25987117024842,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,92.09193116921293,0.0,11.748663863693626,0.0,-0.7616713907785331,-1.8213553476946327,-6.478119847507922,0.0,-6.779448446925452,0.0,0.181818181818181,13.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,1.0,2.2629,52.10900000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Terbacil,-2.484,-44.51160925,3.2869554,-45.01979164,5.873,0.0,-10.8182,-7.5312,-9.1747,8280.883076,203154.14155,137.536402,0.1244,12.530300925925925,12.530300925925925,0.5052546296296301,-4.082462207105064,0.709899627937419,216.6680000000001,203.564,216.066555336,78.0,0.0,0.328619501254811,-0.309809980149051,0.328619501254811,0.309809980149051,1.5,2.1428571428571432,2.6428571428571432,10.211098855653468,-0.246999336317016,-3.8518598887744726e-34,-2.615843914385807,0.0,-2.661212619598463,0.7412200588234971,-1.101481801022892,2.34624227013527,4.421572445765265,780.4336119895429,21.96410161513776,19.588888244936868,7.3448171909553235,11.636751345948127,9.66247811121833,3.593228988727598,2.407939576623057,2.7859040496322853,1.332905983941267,1.673579628120323,0.7768220819193721,0.90359522012865,-1.03,131952.6652724076,2.755398246162117,3.275748453236894,1.748879388947152,104.8543647013574,4.977003270229252,5.022633313741326,1.4118420783282,0.0,5.559266895052008,5.689743398203474,9.361636831863176,4.794537184071822,0.0,0.0,11.600939890232516,27.40756846918272,27.68195592127444,0.0,17.86094475237084,11.600939890232516,0.0,9.544102918020606,0.0,32.946493721566064,0.0,31.55464596998891,0.0,0.0,11.24901029325548,0.0,0.0,11.600939890232516,9.544102918020606,5.538925252383345,6.851892117295679,42.69870702077816,9.589074368143644,6.434475392069527,0.0,0.0,54.86,64.45616824143193,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.46188464260335,95.967081207483,5.592498582766438,24.50077932098765,-1.368773148148147,-9.439398463088938,0.0,0.0,0.0,-15.224409722222225,0.0,0.555555555555555,14.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,1.0,5.0,1.0,0.0,0.0,0.0,1.0,1.25342,56.06570000000002,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Clonazepam,-3.499,-62.67572336146736,1.454611989812053,-63.4934161945073,2.039998830068709,0.0,-10.569153121441325,-9.11453453024911,-9.841891023131694,16763.098275273453,435472.1186638951,203.17004058447947,0.606551127224185,12.490681269421348,12.490681269421348,0.159159580498866,-3.244306067334342,0.682474275950086,315.71599999999984,305.636,315.0410688600003,110.0,0.0,0.269757097362833,-0.323833425832595,0.323833425832595,0.269757097362833,1.363636363636363,2.136363636363636,2.909090909090909,12.886641251335044,-0.164431668617109,0.6492602297657181,-2.272518988138109,0.782419220512476,-2.432679933730666,3.561642762141085,-0.689743632044816,2.776108087495028,2.646292991792506,1237.4828369872623,24.444711088220565,20.44435013090069,11.200279076919148,14.64534671259413,10.57350233765651,6.00425321516578,3.882475175873051,4.260439648882277,2.554123447693464,2.837596802450384,1.663717451756809,1.847711841871695,-2.73,5483840.6327950535,6.578139011052114,5.572723046505113,2.5586032534213308,144.2482028680314,5.309813353288376,6.496859684315945,1.4118420783282,5.9071797293515065,5.687386274683562,0.0,19.901260185473063,0.0,0.0,0.0,29.7281960132224,12.08483741532659,28.234373712461903,28.65920933180391,23.46651731674967,34.594577171721845,0.0,0.0,4.992404732635669,0.0,11.80667303760432,68.56078551954396,0.0,0.0,5.309813353288376,11.374772549367124,0.0,11.600939890232516,23.03903546525582,4.794537184071822,10.114318268765572,23.46372998892597,47.28933568627873,6.434475392069527,0.0,0.0,84.6,92.86027526540131,14.908855452837392,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.992404732635669,25.349608974092693,79.54874024634299,6.081966542789954,26.33463518226858,10.614548626041154,-4.478891145964557,-1.6603132611069111,-6.5019356785924245,0.0,-3.244306067334342,0.0,0.066666666666666,22.0,1.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,1.0,7.0,2.0,0.0,0.0,0.0,3.0,3.037700000000001,83.68410000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Toluenesulfonamide ,-1.74,-33.876364084552506,4.321918751856529,-34.3237769125398,8.521433711053202,0.0,-11.213835202993009,-6.8919009728713725,-9.052866865427845,5648.330910277149,148064.94289312285,118.06936702014173,0.052238997460902,11.642671012849584,11.642671012849584,0.7576336923658351,-4.8775,0.673740134520001,171.22100000000006,162.14899999999997,171.035399528,60.0,0.0,0.237545435443231,-0.224628407202116,0.237545435443231,0.224628407202116,1.545454545454545,2.181818181818181,2.636363636363636,10.963079933610238,-0.243504664197263,-2.98329119586163e-17,-2.295728906184885,1.4353751808359848e-17,-2.486134580593655,0.7763999999999991,-0.945755129383234,2.24115925007672,3.892073084562063,622.2355135505163,16.04145188432738,14.171958466891548,5.988455047819274,8.830127018922196,6.864458855400237,3.91009499320096,1.6791904850600892,3.037571455180267,0.8600158322001601,1.58004749660048,0.43000791610008,0.79002374830024,-0.8700000000000001,10006.776051592557,2.307390288309907,2.636173637682494,2.027551906390484,78.65785958930833,0.0,2.823684156656401,0.0,10.023291153407584,0.0,0.0,0.0,13.542820220500968,0.0,0.0,17.648288907023584,18.93672953262227,4.11227566851066,10.378517700198657,20.83679103417688,10.023291153407584,0.0,0.0,5.12502323617203,11.747375592813455,0.0,29.733126322350174,0.0,0.0,5.12502323617203,0.0,0.0,0.0,8.417796984328938,10.023291153407584,6.851892117295679,15.158761384888534,29.06515830617096,2.823684156656401,0.0,0.0,60.16,56.62881630474324,8.417796984328938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.418994049847942,88.18744968820862,0.0,-1.20324074074074,-0.7576336923658351,-0.9092951625094472,0.0,-4.318425925925924,0.0,-2.9546875,-4.8775,0.142857142857142,11.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,4.0,3.0,0.0,0.0,0.0,1.0,0.6424200000000001,42.55220000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlorbufam,-2.617,-44.23681129232162,4.010023721470703,-44.87289457622056,5.696499021348592,0.0,-10.721260981495323,-6.7112558114579,-8.716240270845859,9017.206026314696,234499.9320117245,148.09058810054142,0.070561781781515,11.991909958427811,11.991909958427811,0.227497637944066,-3.2694407876319262,0.7833311393873921,223.65900000000008,213.579,223.04000624,78.0,0.0,0.41235819087749,-0.433097137994645,0.433097137994645,0.41235819087749,2.066666666666667,2.933333333333333,3.666666666666666,11.44698336433144,-0.244558361911651,0.014117992037189,-2.383862905715655,0.215353508633419,-2.4555129816895223,2.48280904443114,-0.997575217810675,2.497235101550051,3.354479695719373,741.836133576001,19.74012249707665,17.14167464943691,7.897603595455366,11.280580403831006,8.445781863200324,3.876532740709593,2.096486170145868,2.474450643155096,1.087288330969192,1.276270567473806,0.594612411795687,0.73136124278442,-1.659999999999999,121565.40474345649,3.728931843931481,5.277680343865615,3.922451429380096,107.49129645729604,4.736862953800049,1.37075855617022,7.491860105278189,0.0,0.0,6.093240070938415,5.309813353288376,4.794537184071822,0.0,6.399401534821945,23.563792916751456,24.979148240285564,14.822295256935549,6.853792780851101,23.280069221732045,23.381566235854493,0.0,0.0,0.0,12.931910144245666,5.309813353288376,29.192308144394502,0.0,12.319835853677588,5.309813353288376,10.481923458755384,0.0,11.600939890232516,12.173258097888404,4.736862953800049,12.319835853677588,19.188719122827656,24.16967483065318,6.434475392069527,0.0,0.0,38.33,53.90484463426215,4.794537184071822,0.0,5.309813353288376,0.0,0.0,6.399401534821945,5.920434318855644,0.0,4.736862953800049,25.349608974092693,78.10398276311554,5.649618267142841,11.991909958427811,-0.8247587684765251,-0.8308106575963711,1.578223139049858,-3.071674721082188,-3.549271415171262,-3.2694407876319262,0.0,0.181818181818181,15.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,4.0,3.0,0.0,0.0,0.0,1.0,2.9102,59.85070000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylheptane,-5.08,-26.32332320642919,12.723940071212487,-26.721879419643123,0.056722133216318,0.0,-11.140501516825813,1.5834435779566731,-4.778528743796789,4366.298178093612,90557.02410434563,98.26944543900362,0.0,7.752572278911565,7.752572278911565,3.801009778911566,-4.362500000000001,0.492147267347799,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.029701831307919,-0.065382381845673,0.065382381845673,0.029701831307919,1.625,2.5,3.125,-0.079461881043334,-0.249281135223701,-0.635950784471625,-2.7161215627713293,-0.61489854731697,-2.586293882917839,-0.299097656952083,-1.173279730957732,2.319835189478831,6.858648585255367,498.779857701957,22.0,22.0,4.0,10.75,10.75,1.75,0.875,0.875,0.3125,0.3125,0.125,0.125,0.0,48790.77370511879,0.6272,5.142857142857143,6.0,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.04737595720455,5.893957685363079,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,5.893957685363079,46.04737595720455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,70.72102996826854,0.0,0.0,0.0,0.0,0.0,51.94133364256763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,132.99122023809522,0.0,0.0,0.0,0.0,-4.227508503401362,0.0,-16.98626700680273,-11.777444727891158,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,3.222700000000002,38.98,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyhalothrin,-8.176,-92.77556155736944,2.8712700011785097,-93.95740013875051,5.286143971243512,0.0,-10.51400378650922,-7.642751168055563,-9.078363578254688,33016.683011623754,824997.4379179053,279.7338171023557,0.221603372762903,13.645096206632758,13.645096206632758,0.905788485288836,-5.749409215559311,0.469387701707927,449.856,430.7040000000003,449.1005558080005,162.0,0.0,0.426122297692046,-0.457370815414609,0.457370815414609,0.426122297692046,1.354838709677419,2.032258064516129,2.64516129032258,12.25432220324733,-0.244322203247328,0.390501471470932,-2.471323519138319,0.419199999999999,-2.410011801979169,2.496120500862599,-1.046159596693638,3.49725384656661,2.356592817721591,1848.5858059319444,39.28157438140404,33.68381635892845,15.439745304946909,22.305195535752787,17.250156469928093,8.128120942937318,5.527498763915229,5.905463236924457,3.431864623446105,3.740641455984125,2.029485099922661,2.123976218174967,-2.979999999999999,10487876510.346758,8.513187653029984,8.637870732846533,5.20242142387965,209.08293057758524,9.473725907600098,22.60053133147368,0.0,6.080018026949988,0.0,12.145603805395323,4.794537184071822,0.0,18.433136697762947,0.0,61.56888940917592,35.47862298541304,16.529519941058755,20.972301803235496,53.48392080193061,17.570245178184365,5.261891554738487,0.0,17.202905840122938,25.960100778984824,0.0,71.02957795881582,0.0,17.568244979360085,4.736862953800049,13.17124514302446,11.49902366656781,11.600939890232516,12.145603805395323,9.53140013787187,28.534018707653697,51.39166632047257,65.46612646711881,0.0,0.0,0.0,59.32000000000001,131.6609135324433,23.227673881834768,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,4.736862953800049,42.38221541126676,202.86535385037564,5.14805148440803,13.645096206632758,7.326126393764833,-5.801302847837726,-13.647475307213126,-11.897692273977892,-9.72247334012889,-8.554573054912545,0.0,0.304347826086956,31.0,0.0,4.0,1.0,0.0,1.0,2.0,0.0,2.0,4.0,0.0,8.0,8.0,1.0,0.0,1.0,3.0,6.543980000000005,108.156,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Apazone,-3.538,-64.36490207644758,2.452905990738206,-65.2514206271603,4.335892947843883,0.0,-9.73797047806513,-7.285061832450249,-8.511492767759105,18888.49497055766,437689.25727660686,210.6137893150721,0.295553249856381,13.83065428949357,13.83065428949357,0.208372543461829,-4.304532785336359,0.785648802083665,300.3619999999996,280.202,300.15862588000056,116.0,0.0,0.261007141841046,-0.346836663027363,0.346836663027363,0.261007141841046,1.409090909090909,2.227272727272727,2.954545454545454,10.21233847736119,-0.248897078581183,-1.4500086979906838e-17,-2.559157729816035,1.5291382878766432e-17,-2.651516028160392,4.00067449816937e-16,-1.110048743638454,2.960518923791528,2.579405940567973,1374.7741395425924,33.13531001146206,30.60535096292756,10.60535096292756,18.39662359984992,15.620709470213676,5.620709470213675,4.053339117566862,4.053339117566862,2.78662740746715,2.78662740746715,1.95217583311669,1.95217583311669,-2.369999999999999,180360425.9812594,3.931272854918957,5.119926717336136,1.979466974409744,157.6365756765535,4.899909730850478,5.893957685363079,0.0,5.959554568743835,11.814359458703011,0.0,9.589074368143644,10.001317256590202,5.008912523954532,0.0,19.267235726288355,30.873105925648645,35.883790699288014,16.857806774048004,37.00424549154805,29.14868657681397,0.0,9.90882225480501,10.886362417998749,26.44963403725012,18.960566324519025,23.69070761468688,0.0,0.0,5.008912523954532,11.374772549367124,0.0,0.0,41.634390082816346,9.589074368143644,12.745849802658755,52.57636453505588,23.11966085562556,0.0,0.0,0.0,56.220000000000006,104.034549445529,9.589074368143644,0.0,10.017825047909064,0.0,0.0,0.0,0.0,0.0,4.992404732635669,27.415171123404395,157.19527724517647,0.0,30.69934508062484,-0.519652305366591,-3.468443090199042,-10.214774187452765,-3.698544689512628,-8.461332501364748,-14.781875551905536,0.0,0.4375,22.0,0.0,6.0,0.0,2.0,2.0,1.0,0.0,1.0,4.0,0.0,6.0,6.0,0.0,1.0,1.0,3.0,2.064219999999999,84.69100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diazepam,-3.754,-55.37637688,2.62850521,-56.20844913,5.085,0.0,-10.2746,-7.6461,-8.9604,16098.619225,417669.837666,200.765269,0.291,12.918181269421348,12.918181269421348,0.094360512723608,-3.39637419165197,0.79164533623487,284.7459999999997,271.642,284.0716407160004,100.0,0.0,0.247917279742826,-0.313199918429417,0.313199918429417,0.247917279742826,1.35,2.15,2.9,11.28295550941047,-0.243367254813649,0.37760092956101,-2.404437937286052,0.399266469693132,-2.544773031844957,2.822462299471143,-0.8944480154235731,2.79801599739249,2.655631463468057,1225.6647664732582,25.36736081903094,22.68063995447301,10.43656890049146,14.945987975476354,11.76114037048644,5.639104843495668,3.625365390788002,4.00332986379723,2.425848948628515,2.614831185133128,1.576301502471071,1.7180381798495312,-2.129999999999999,7179932.890588922,4.707120427856545,5.097712849630266,2.207528872522681,140.3269956147886,4.899909730850478,6.496859684315945,0.0,5.9071797293515065,0.0,0.0,9.786941916707493,0.0,0.0,0.0,41.81303342854899,18.127256122989884,27.237638865928226,25.10665683915646,22.61439841428468,28.907190897038284,0.0,0.0,4.992404732635669,0.0,18.372596315448668,64.48888595844167,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,25.0915513167204,4.794537184071822,0.0,28.946764213606848,53.33175439394203,5.022633313741326,0.0,0.0,32.67,95.26782354984566,4.794537184071822,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,4.992404732635669,29.42080112044537,103.73640931192436,5.977093201478121,16.412064646846392,-0.6673899806836311,-3.210897266313931,-1.763204417569496,-6.795238033999605,0.0,-6.744393017237762,0.0,0.125,20.0,0.0,3.0,0.0,1.0,1.0,2.0,0.0,2.0,2.0,0.0,4.0,2.0,0.0,0.0,0.0,3.0,3.153800000000002,81.81000000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyl-3-pentanol,-0.7,-24.062130820674,12.021444129631066,-24.371770131639288,2.129966792542116,0.0,-10.859044140410036,1.162419241771587,-4.848320231488141,2894.5557904988145,60003.47360558208,79.41842863582676,0.0,7.665625,7.665625,3.621458333333333,-4.026041666666666,0.558630556813409,102.17699999999994,88.065,102.104465068,44.0,0.0,0.210458620180071,-0.392874853983553,0.392874853983553,0.210458620180071,2.1428571428571432,3.0,3.428571428571428,-0.059407398793968,-0.249073334658313,-0.476024835622696,-2.68140859382549,-0.492663397049837,-2.664503103159483,-0.234106394954527,-1.157145482431721,2.211734176876457,6.603383994995953,360.39614600878207,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779823,8.362372435695795,1.4541241452319311,0.829124145231931,0.829124145231931,0.340593108923948,0.340593108923948,0.0625,0.0625,-0.04,7378.34521405986,0.6205555800980711,3.026851631655436,2.631140939597315,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,12.266882586692455,16.44910267404264,7.450776583120208,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,33.00861928016641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,5.893957685363079,44.74846248342931,0.0,0.0,0.0,0.0,20.23,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.65770833333336,0.0,0.0,3.621458333333333,0.0,-4.007291666666668,0.0,-7.936458333333334,-11.33541666666667,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4133,31.135799999999985,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-fensulfothion,-2.3,-57.62780272918855,3.368875732597824,-58.25990822965491,9.2135108855221,0.0,-10.410908987613528,-7.042025358606794,-8.726468715738012,17546.02101393034,509219.3900866949,208.9514370206569,0.141602273862512,12.218797658979163,12.218797658979163,1.057285918997229,-5.272446945599228,0.7242833393045801,308.3609999999997,291.225,308.03058765400044,102.0,0.0,0.380044483923402,-0.424128206616572,0.424128206616572,0.380044483923402,1.388888888888888,2.0,2.5,10.399323813059134,-0.249073853243907,-3.766878569175392e-17,-2.461998779558516,-2.403563986238639e-17,-2.425272182991489,0.44195307150651,-1.055383562032304,2.59717523354251,3.79488697367769,985.4142521413468,28.162772227887025,25.39670333828313,10.924123691138504,15.184775057306506,12.417584136166546,7.623452652118381,2.352176049230968,6.081672353265053,1.282503933641254,3.564208048941768,0.707411819236853,2.09238698059455,-0.26,4550523.712566,4.11912427179253,7.358740369731341,4.782741287189473,139.23543018964233,4.5237471617118175,5.749511833283905,0.0,0.0,0.0,6.718607232363179,13.256392815588104,0.0,0.0,0.0,0.0,37.87345906524454,46.0226597137092,24.084038935194336,41.08303543219368,29.32503236390613,0.0,0.0,0.0,18.59926771010913,19.30189458694904,24.16967483065318,0.0,5.749511833283905,4.5237471617118175,0.0,5.749511833283905,6.718607232363179,23.510793079113505,31.65391945496659,0.0,37.006679689485104,29.06515830617096,0.0,0.0,0.0,44.760000000000005,85.33852523626274,4.208898492164469,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,39.63349870524421,153.12106724747213,4.792670277987739,-1.057285918997229,0.0,0.0,-1.252491811539431,-4.891506834215166,-3.250646626368127,-19.96745807798981,-3.049903811905675,0.454545454545454,18.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,7.0,10.0,0.0,0.0,0.0,1.0,3.100300000000001,76.93940000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-borneol,-2.32,-34.69566039318363,11.359051841748125,-35.1500302783695,1.7227213992950392,0.0,-10.819849632310136,0.539201439231037,-5.140348917949353,6180.613215341427,134009.83592139947,115.64832280391862,0.0,8.569375,8.569375,3.9724999999999993,-4.3125,0.5667995799649951,154.25300000000016,136.10899999999998,154.135765196,64.0,0.0,0.210474317140197,-0.392529589408008,0.392529589408008,0.210474317140197,1.727272727272727,2.636363636363636,3.272727272727273,-6.246796984610348e-16,-0.246817206354577,-3.394146075360096e-16,-2.730292211176294,-2.7562348266618957e-16,-2.700181625363282,-3.628773776925727e-16,-1.096618524126205,2.6435696873793813,3.490123468545174,699.6241480535556,23.707106781186543,23.408248290463863,5.408248290463863,12.31066017177982,11.862372435695796,2.954124145231931,2.579124145231931,2.579124145231931,1.8916241452319311,1.8916241452319311,1.090593108923948,1.090593108923948,-0.04,356881.90779621643,1.211282974540152,1.820089738360235,0.6583905214029601,94.18244076368435,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,35.842713328144775,21.93213689872352,7.450776583120208,28.411703646000948,0.0,1.431199657232634,0.0,16.723938624156638,45.75446908282516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,16.723938624156638,62.97734651076897,0.0,0.0,0.0,0.0,20.23,62.47840770698179,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,143.76625,0.0,0.0,3.9724999999999993,-8.613541666666666,-4.204166666666667,0.0,-16.326458333333335,-12.59458333333334,0.0,1.0,11.0,1.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,1.0,1.0,4.0,2.0,0.0,2.0,2.0,2.1935,45.23580000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Testosterone,-4.02,-63.16934215113199,2.905522608063489,-64.01661196710496,7.277658502011128,0.0,-10.473339832041374,-7.567817835319161,-9.020579944013791,20026.46457942628,451243.8455578319,210.41132246746704,0.215620055986209,13.166367707819276,13.166367707819276,2.212090905034853,-5.388712679516256,0.734229611553432,288.4309999999994,260.20699999999994,288.2089301360008,116.0,0.0,0.210473836872886,-0.392551425404662,0.392551425404662,0.210473836872886,1.333333333333333,2.285714285714285,3.095238095238095,-4.688187447242685e-16,-0.24598972753388,-1.3295802397644388e-16,-2.946344508681775,-1.413409281557816e-16,-2.875420502719093,-9.429250434422775e-17,-1.145974011223432,2.9725858384902,2.662907075198213,1552.683595009511,39.43915758875543,38.316496580927726,10.316496580927726,20.998052780610177,19.816496580927726,5.908248290463863,4.783248290463863,4.783248290463863,3.556186217847897,3.556186217847897,2.428608627077939,2.428608627077939,-0.63,2539730453.8095965,2.896217270688148,4.439809487732747,1.7756589628303492,166.97688155573303,5.108808191107212,0.0,5.783244946364939,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,19.276888764660622,79.17440005022401,40.64188880558489,8.821535139290429,46.91382639177501,5.783244946364939,1.431199657232634,0.0,28.5118539948828,70.76720147217637,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,18.40327082165477,4.794537184071822,28.5118539948828,101.6976644618222,11.625176276104837,0.0,0.0,0.0,37.3,116.68747668952896,8.906812852582483,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,34.32940500531791,244.85294535198145,0.0,13.166367707819276,4.050143310206441,-12.513149814709838,-18.400013395286443,-2.212090905034853,-43.80723908467711,-9.636963170298989,0.0,0.842105263157894,21.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,3.0,0.0,3.0,4.0,3.879200000000003,82.71680000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Trichlomethiazide,-2.68,-66.42144625020546,3.504826874338815,-66.96469723730411,9.582976152744578,0.0,-11.104417719074815,-7.599582420530395,-9.351985442514628,18694.118837978403,570042.8200204836,211.14767205838703,0.126154896228184,12.704477670697909,12.704477670697909,0.230956632653061,-5.332461419753084,0.656446502199021,380.6619999999998,372.598,378.90218077600025,112.0,0.0,0.243984158781167,-0.365578565006582,0.365578565006582,0.243984158781167,1.6,2.25,2.8,15.939340640019504,-0.139809581151231,0.678661719850779,-2.552953968245001,0.716731196690071,-2.764702919662731,3.972971900698638,-0.705696740536318,2.5250876949605763,3.120404087826323,1066.118387651495,22.196152422706632,16.92502394831073,12.825803948221552,12.356836025229592,8.21668481356425,8.441850508193381,3.308078101850453,7.534771745372889,1.978929035948998,4.759225138415183,1.240331617515315,3.53509639412965,-0.29,418086.3449177074,8.370816357281605,5.16408527073321,2.983796884953099,141.49841225476072,5.309813353288376,24.9806417668081,1.4118420783282,20.046582306815168,0.0,0.0,0.0,21.960617204829905,4.715119613734132,23.20187978046503,11.600939890232516,12.08483741532659,0.0,16.193053813105767,27.96599650665155,60.53678825219628,0.0,4.715119613734132,5.12502323617203,20.7451155318235,5.309813353288376,17.107470729067916,0.0,0.0,15.149956203194538,5.687386274683562,0.0,34.802819670697545,27.789742549445823,20.046582306815168,0.0,5.483034224680881,21.87580436636214,10.670001627054129,0.0,0.0,118.36,73.4266976922963,16.835593968657875,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,45.933222208691234,109.813782051841,16.70211812330108,-5.95911296926178,-2.224286068594105,-1.13251275510204,0.0,-2.6474532312925163,-3.384140565948602,0.0,-10.50172791827636,0.25,20.0,4.0,7.0,0.0,1.0,1.0,1.0,0.0,1.0,5.0,3.0,12.0,3.0,0.0,0.0,0.0,2.0,0.8210000000000011,76.05140000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methy-2-Butene,-2.56,-15.78103086,5.15386889,-16.05273162,0.416,0.0,-10.1004,-4.9466,-7.5235,1648.568671,35606.860939,62.428452,0.0105,7.08912037037037,7.08912037037037,1.296296296296295,-3.100462962962963,0.38212381763757,70.13499999999998,60.05499999999999,70.07825032,30.0,0.0,0.057216425741246,-0.089013172751175,0.089013172751175,0.057216425741246,2.0,2.8,3.0,-9.382994248903809e-16,-0.247205368617311,-0.036434225179783,-2.397204396547115,-3.3498187551532973e-16,-2.242552271532921,-6.102204781026508e-16,-0.9918795095481432,1.761058677179562,5.714202932254049,243.0080102152357,12.654700538379252,12.5,2.5,6.276709006307398,6.0,1.0,0.5,0.5,0.125,0.125,0.0,0.0,-0.26,493.0964296102775,0.351194803048505,2.007379679144385,3.740000000000001,47.55912145490989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.625176276104837,20.55567635188704,12.33682700553198,1.37075855617022,13.7075855617022,0.0,0.0,0.0,0.0,20.55567635188704,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.26326191358924,11.625176276104837,0.0,0.0,0.0,0.0,32.180852627991875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.94120370370369,0.0,0.0,0.0,-1.296296296296295,0.0,-1.3310185185185182,0.0,-9.230555555555554,0.0,0.6000000000000001,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.9725,25.10499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2,4-Trimethylbenzene",-3.31,-25.39290647,4.5081214,-25.8541539,0.729,0.0,-10.1897,-5.6815,-7.9356,4230.649784,98793.753022,102.305635,0.0381,7.742824074074074,7.742824074074074,0.9244212962962952,-3.079050925925925,0.493392712297448,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062841054280971,-0.059043013944034,0.062841054280971,0.059043013944034,1.222222222222222,2.111111111111111,2.777777777777777,-3.4404076486368397e-16,-0.246052014943916,-2.205472419836524e-16,-2.385861353622799,-7.581973590903514e-17,-2.250358368734281,-9.253860412684212e-18,-0.957621894981126,2.167951996702554,4.04517582858995,558.2968877858441,16.964101615137757,16.5,4.5,9.098076211353316,8.25,2.25,1.5,1.5,0.8125,0.8125,0.40625,0.40625,-0.78,11399.091598662028,1.048054604102645,2.218872016802184,1.3174550052099931,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.69070761468688,31.68257933528103,12.33682700553198,4.11227566851066,16.44910267404264,0.0,0.0,0.0,0.0,20.55567635188704,0.0,34.81761059808087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,33.13945714913363,18.127256122989884,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,88.75223922902494,0.0,0.0,0.0,-2.896527777777777,0.0,-2.995833333333332,0.0,-9.109878117913832,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.611860000000001,40.65300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4,5-Trichlorophenol ",-2.21,-32.11051216654056,3.6894074031672,-32.39500212725095,3.18758580418297,0.0,-10.732398350737189,-7.043009512376259,-8.887674235094149,4845.914568680439,157829.83795851888,109.34039176106188,0.083558819320527,7.344490740740741,7.344490740740741,0.113456790123456,-0.289197530864196,0.6324908101043021,197.44800000000004,194.424,195.924947756,54.0,0.0,0.293175450574085,-0.5063378547624441,0.5063378547624441,0.293175450574085,1.2,1.8,2.4,16.31200447237096,-0.083343533876924,0.8732614492946731,-2.130842753916795,1.231480145272922,-1.896526781139669,5.017811548670126,-0.748812460681452,2.126871930032342,3.563757676047911,326.4630927223895,10.171208396324303,7.5421417094915455,6.8099285475469085,6.00210641759854,3.679319145209635,3.4049642737734542,1.521070854745772,2.6549642737734542,0.834825550577694,1.7646382207868672,0.417412775288847,0.882319110393433,-0.11,701.8677369106731,4.704288835350261,2.8684763655192693,1.483432032130906,77.43701731096866,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,6.042418707663295,6.042418707663295,17.809417053564417,7.850325303447653,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,27.15273735655057,0.0,5.749511833283905,0.0,0.0,5.749511833283905,34.802819670697545,6.540007848339846,0.0,0.0,2.74151711234044,12.08483741532659,15.067899941223978,0.0,0.0,20.23,0.0,0.0,0.0,32.90224918983447,0.0,0.0,0.0,0.0,0.0,5.108808191107212,38.97553644027062,21.274915280927186,16.734189657344416,0.0,3.6202314814814818,0.0,-0.2629012345679,-0.53310185185185,0.0,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,3.3524000000000003,43.13680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-phenanthridine,-2.78,-35.34924932,2.44773829,-36.01616773,2.778,0.0,-9.9827,-7.5349,-8.7588,7789.968629,197808.825782,142.914358,0.2936,8.041175359032502,8.041175359032502,0.102777777777777,-0.526100718065003,0.481897576118292,179.2220000000001,170.14999999999998,179.073499288,66.0,0.0,0.084679829798862,-0.255594622224673,0.255594622224673,0.084679829798862,0.8571428571428571,1.5714285714285712,2.5,11.19558624968004,-0.092702694125965,0.5282154163339561,-2.21590259997806,0.5884299958941,-2.024662171594215,2.896987190722665,-0.418321902913918,2.525915917984426,2.803165449602648,1012.6349988958632,17.212660280651683,15.947213595499958,6.947213595499958,10.679315670301026,8.447213595499958,3.9472135954999583,2.6972135954999583,2.6972135954999583,1.884713595499958,1.884713595499958,1.266311896062463,1.266311896062463,-1.889999999999999,120339.68616461405,2.7988032533435083,2.807968483138858,0.990155715400226,94.65911466542414,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,42.29693095364306,11.428642922128091,16.94534363974435,17.85352772314824,12.33682700553198,21.67537336101065,0.0,4.983978520947208,0.0,0.0,0.0,54.51224487212112,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,12.33682700553198,54.51224487212112,0.0,21.67537336101065,0.0,12.89,54.51224487212112,0.0,0.0,21.67537336101065,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,70.68025993113294,0.0,3.846776266061979,-0.374508692365834,-0.181916099773242,0.0,-3.849806416393717,-0.454138321995464,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0,3.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,3.388000000000001,59.24900000000002,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-3-hexanol,-0.98,-27.226383457813256,11.796820959649262,-27.58355059715456,2.1222229589927952,0.0,-10.848301236510064,0.94849263280578,-4.949917847317935,3793.954923501824,78949.63835426106,90.96151456368472,0.0,7.717708333333333,7.717708333333333,3.727499999999999,-4.267708333333335,0.5971696682305401,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.21084023213939,-0.390194704810667,0.390194704810667,0.21084023213939,1.875,2.875,3.375,-5.112335276319065e-16,-0.249236548967454,-2.288234539551753e-16,-2.711022267998008,-0.059376512157487,-2.6749304532585123,-3.12147549325321e-16,-1.156358266912019,2.232901751909667,7.04327043749162,452.5170594543042,20.207106781186543,19.908248290463863,3.908248290463863,10.060660171779825,9.612372435695796,1.7041241452319311,1.056186217847897,1.056186217847897,0.414562072615965,0.414562072615965,0.119265518153991,0.119265518153991,-0.04,23566.04508965463,0.731455280506015,3.079539221938775,3.026851631655436,74.28933572721745,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,19.59774191995444,20.561378342553297,5.601050810983688,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,60.23582939842852,0.0,0.0,0.0,0.0,20.23,45.27550186685885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.9935586734694,0.0,0.0,3.727499999999999,-4.267708333333333,0.0,0.0,-12.472916666666672,-11.730433673469392,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Octane,-5.24,-26.32182447504685,12.73359847438723,-26.71950793159779,0.043767885211951,0.0,-11.18436781877525,1.549276009382033,-4.817550362949371,4369.387072040235,90573.5347453988,98.30794453879166,0.0,7.64375,7.64375,3.782054280045351,-4.291666666666669,0.480610605275137,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.026652816938414,-0.065382383222802,0.065382383222802,0.026652816938414,1.0,1.5,1.875,-0.131824048875502,-0.249296908059625,-0.77426979973701,-2.69818068793354,-0.7300351924360341,-2.545401118867676,-0.412495339396097,-1.169925961700494,2.340842372328076,6.612913906399524,468.289632706284,22.0,22.0,4.0,10.75,10.75,1.75,0.75,0.75,0.3125,0.3125,0.125,0.125,0.0,51528.96314205795,0.6272,7.0,6.0,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.94133364256763,0.0,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,0.0,51.94133364256763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,76.61498765363157,0.0,0.0,0.0,0.0,0.0,51.94133364256763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,132.57889384920637,0.0,0.0,0.0,0.0,0.0,0.0,-25.014785289115657,-7.564108560090705,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,3.3668000000000022,39.05,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Anthracene,-6.35,-35.06682329,2.26521942,-35.7633711,0.0,0.0,-9.8316,-7.5664,-8.699,8233.260247,209687.522929,147.629675,0.3223,8.25925925925926,8.25925925925926,0.218953136810279,-0.5550128075921721,0.45641024737686,178.2340000000001,168.15399999999997,178.07825032,66.0,0.0,0.063580328761569,-0.061629349784588,0.063580328761569,0.061629349784588,0.5714285714285711,0.8571428571428571,1.142857142857142,10.9380791891435,-0.092708934612803,0.410808101318493,-2.244106673384499,0.5409853105750521,-2.024965952889343,2.7306935142194098,-0.419085912721142,2.548306669182513,2.81952922777712,888.9996926077602,18.082903768654763,17.0,7.0,11.106836025229594,9.0,4.0,2.75,2.75,1.875,1.875,1.25,1.25,-1.819999999999999,181439.4348457949,2.60386403052376,2.845083623012314,1.080316882093769,96.84443718464544,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,33.629734273185775,0.0,13.7075855617022,13.7075855617022,21.544896857859182,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,21.544896857859182,0.0,0.0,60.42418707663295,0.0,0.0,21.544896857859182,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,79.30397035357353,0.0,0.0,-0.8758125472411171,0.0,0.0,-5.094824472999074,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.993000000000002,61.45400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phenylhydrazine,0.07,-22.722367262926703,3.73605049738766,-23.097036389762284,1.085027192504431,0.0,-9.61079238609876,-5.874694561499114,-7.742743745723981,2900.5021187717,68075.01460831583,85.95788081170497,0.067650271925044,7.431574074074074,7.431574074074074,0.097407407407407,-0.619907407407407,0.415302622614505,108.14399999999996,100.07999999999998,108.068748256,42.0,0.0,0.181136970780827,-0.324151161170149,0.324151161170149,0.181136970780827,1.625,2.375,3.0,-3.8808660428886686e-17,-0.141140680764204,7.752544836369227e-17,-2.327696981739529,-1.541485767385935e-16,-2.584911510184733,1.0974036106142272e-16,-0.77095143384329,2.232728044989675,3.51288132721763,390.4749417817048,12.618802153517006,11.894427190999917,3.894427190999915,7.285468820183674,5.7652475842498525,1.9236067977499791,1.073606797749979,1.073606797749979,0.586803398874989,0.586803398874989,0.293401699437494,0.293401699437494,-1.02,2500.655410388436,1.112331314917442,2.328917406297699,0.978234135743374,59.70522591841023,5.418816146392429,2.823684156656401,1.4118420783282,0.0,0.0,0.0,5.828719768830327,0.0,0.0,0.0,18.127256122989884,12.08483741532659,5.687386274683562,6.853792780851101,11.089319015835702,5.687386274683562,0.0,0.0,5.828719768830327,0.0,5.418816146392429,30.21209353831648,0.0,0.0,11.247535915222755,5.687386274683562,0.0,0.0,0.0,0.0,0.0,6.853792780851101,30.21209353831648,4.235526234984602,0.0,0.0,38.05,35.899479813000035,0.0,0.0,11.247535915222755,0.0,0.0,0.0,0.0,0.0,0.0,11.089319015835702,57.63931594860166,0.0,0.0,0.0,-0.434074074074073,-0.186594860166288,-3.018647014361299,0.0,0.0,0.0,0.0,8.0,3.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,1.0,0.9722,34.25210000000001,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propionaldehyde,0.58,-13.523899180387255,3.80249000265333,-13.692180823360632,3.831224917446969,0.0,-11.093553851037688,-7.291107308373318,-9.192280579705503,768.3566130519571,16451.81705175028,41.46424635005346,0.050677634278238,10.043819444444445,10.043819444444445,1.715277777777777,-3.035879629629629,0.403259902917927,58.08000000000002,52.032,58.041864812,24.0,0.0,0.119214944288017,-0.303414232616192,0.303414232616192,0.119214944288017,3.0,3.75,3.75,-3.9654162545636233e-16,-0.247464662163762,-0.197081123592315,-2.361394453253828,-0.102801033858684,-2.311031973610357,-0.000609293296577,-1.048623404331504,1.617252175632594,4.568979241768044,145.56214348997952,8.577350269189626,7.908248290463863,1.9082482904638631,4.193375672974064,3.704124145231931,0.704124145231931,0.227062072615965,0.227062072615965,0.051031036307982,0.051031036307982,0.0,0.0,-0.33,69.54184355220156,0.348057015600866,2.67,1.669999999999999,34.060480357673406,4.794537184071822,7.632970718501461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,0.0,13.226717682180478,0.0,13.019088521093142,6.262212162331241,0.0,0.0,0.0,13.22481701862506,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,21.44936835564637,0.0,0.0,0.0,0.0,17.07,19.4870291809563,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,38.90872685185185,0.0,10.043819444444445,0.0,0.0,0.0,0.0,-4.749999999999999,-3.035879629629629,0.0,0.6666666666666661,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.595299999999999,16.355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclooctane,-4.15,-25.29608737,12.57009986,-25.66721855,0.121,0.0,-10.9989,1.5712000000000002,-4.7138,3952.693249,83696.27231,93.258141,0.0,7.64375,7.64375,4.0375,-4.037500000000002,0.451375524659479,112.21599999999992,96.08799999999998,112.125200512,48.0,0.0,0.026652986394557,-0.053305972789115,0.053305972789115,0.026652986394557,0.5,0.625,0.75,-0.127395411147279,-0.195541886787033,-0.7380199504033851,-2.772289278751619,-0.6966708695100231,-2.6174693793267583,-0.397438662575244,-1.183097906067736,2.351406059840631,4.08798655688252,350.1955000865388,20.0,20.0,4.0,10.0,10.0,2.0,1.0,1.0,0.5,0.5,0.25,0.25,0.0,33288.85558916381,0.680555555555555,3.9375,2.34375,74.76754267776158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.98339921063503,0.0,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,0.0,50.98339921063503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.91553610935856,0.0,0.0,0.0,0.0,0.0,50.98339921063503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,122.29999999999995,0.0,0.0,0.0,0.0,0.0,0.0,-32.30000000000001,0.0,0.0,1.0,8.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,3.120800000000002,36.93599999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"5,5-Diallylbarbital",-2.077,-45.59072736039551,3.155036195502428,-46.18361499990544,1.48078517631204,0.0,-11.108524551586566,-7.953507117147979,-9.531014858968296,8148.222601033598,188820.39267844145,138.28362418200578,0.155791540012269,12.61108938019652,12.61108938019652,0.7304072184429321,-4.007662037037037,0.5212105657671731,208.21700000000007,196.12099999999995,208.084792244,80.0,0.0,0.327632500086348,-0.276802155291099,0.327632500086348,0.276802155291099,1.333333333333333,1.8,2.2,10.94185319274696,-0.167222673854713,4.8924313327352475e-17,-2.586218258098253,2.5011773145474478e-17,-2.79195745490527,0.274761850166895,-0.857024869454714,2.559000844294686,4.164044927752937,705.3882440987227,21.696152422706632,19.119172062391502,7.119172062391505,12.00555349946514,9.401226817695626,3.50679962669571,2.366486112402,2.366486112402,1.5359739991829109,1.5359739991829109,0.8905336247256831,0.8905336247256831,-1.909999999999999,251805.6830785971,3.039421460978817,4.080163217380877,1.808258333001561,104.19874277333906,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,13.062077924003734,12.104143492071133,12.74584980265876,5.483034224680881,8.224551337021321,30.914881270574064,17.845473971041084,0.0,10.619626706576751,5.41499046939678,12.74584980265876,0.0,25.16622141607487,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,26.45343536436096,25.16622141607487,2.823684156656401,0.0,0.0,75.27000000000001,71.79216236574824,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.5312697183586,89.80144998740235,0.0,36.841618795666406,-1.460814436885865,-4.007662037037037,-4.429629629629631,-5.324762377173091,-7.824305555555557,-3.179228080120936,0.0,0.3,15.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,4.0,0.0,1.0,1.0,1.0,0.490999999999999,53.74240000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Trichloromethane,-1.17,-16.28547884,5.66210394,-16.31413185,1.315,0.0,-12.0917,-6.4296,-9.2607,1282.652829,49892.169095,54.501658,0.0112,6.233796296296296,6.233796296296296,1.833333333333333,-1.833333333333333,0.427859175822865,119.378,118.37,117.914383072,26.0,0.0,0.180106635477796,-0.087411527779044,0.180106635477796,0.087411527779044,1.5,1.5,1.5,35.452000000000005,-0.082258018209688,-0.02202896929254,-1.945174609694808,0.6885,-1.892782559465966,5.852,-0.37903527837024,0.7219280948873621,3.023715784073817,22.36452797660028,4.5,2.633893419027681,3.901680257083045,2.0,1.06694670951384,1.700840128541522,0.214285714285714,1.928571428571428,0.0,0.0,0.0,0.0,0.8699999999999991,3.609640474436811,3.075338809034907,2.128397932816538,13.25948341920994,41.05402020864239,0.0,0.0,4.271503151496071,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,0.0,0.0,1.37075855617022,1.37075855617022,34.802819670697545,0.0,0.0,0.0,4.271503151496071,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,4.271503151496071,0.0,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,4.271503151496071,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.17357822686777,4.400462962962963,14.18287037037037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.9864,21.347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-thiouracil,-2.273,-23.78225879,3.22434789,-24.05588762,4.965,0.0,-10.8921,-7.6677,-9.2799,2716.818969,78393.343111,82.792865,0.1368,10.900370370370371,10.900370370370371,0.207407407407407,-0.926157407407407,0.383072324480545,128.15599999999998,124.124,128.004433748,42.0,0.0,0.250960395387757,-0.301697121217584,0.301697121217584,0.250960395387757,2.25,3.125,3.875,13.051136778843428,-0.088857106971581,0.403595758372999,-2.070748381988513,0.442286436738613,-2.218941734842045,3.092704323266494,-0.460953819463771,2.075422390606102,3.498980854555668,364.81087242923417,9.300964908321223,7.710923771927642,4.527420352855368,5.574586062669974,3.6581373674276,2.210923771927642,1.0481369468685071,1.413285318538617,0.511568473434253,0.6941426592693081,0.263413333461331,0.391968226003856,-0.77,454.5175035427365,2.225127381893525,2.000267240579907,1.098446783710849,56.54612234554934,4.977003270229252,1.123799173032188,6.568278560148908,0.0,5.559266895052007,0.0,4.794537184071822,4.983978520947208,0.0,12.53269603815698,0.0,0.0,12.215313918478056,2.74151711234044,4.153359190668641,12.53269603815698,1.123799173032188,9.960981791176462,0.0,5.156436481820707,0.0,22.56911799760189,0.0,0.0,5.559266895052007,0.0,0.0,12.53269603815698,11.08478096420865,0.0,0.0,2.74151711234044,22.166287584370583,1.4118420783282,0.0,0.0,45.75,17.774580813530065,4.794537184071822,0.0,5.156436481820707,17.50969930838623,0.0,0.0,0.0,0.0,4.983978520947208,5.2771583637008295,27.80069444444444,0.343472222222221,14.613425925925926,-0.207407407407407,-0.926157407407407,0.0,-0.6224074074074071,-0.50162037037037,0.0,0.0,0.0,8.0,1.0,3.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,2.0,4.0,1.0,0.0,0.0,0.0,1.0,0.0586,32.1097,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pencycuron,-5.915,-65.91745928174629,3.515212585393014,-66.89497454398025,5.284742408285473,0.0,-10.100440454038855,-6.58523232110473,-8.342844467847975,23346.764335948712,580570.848181068,238.39971811494308,0.143064642209459,14.072708000895826,14.072708000895826,0.642559226365443,-4.4274659863945605,0.809306795734067,328.8429999999997,307.67500000000007,328.1342409720006,120.0,0.0,0.321894800925169,-0.317227991412608,0.321894800925169,0.317227991412608,1.304347826086956,1.956521739130434,2.608695652173913,10.371580206192297,-0.188618762674569,-1.778254926402731e-16,-2.623259186228771,1.337494961655953e-16,-2.686223027926186,0.905836083020286,-1.037770970061197,2.958801894630798,2.567744213243029,1491.2407748352189,34.66025403784439,32.18063995447301,11.936568900491462,19.544228634059948,16.458353965986397,6.389104843495668,3.8527870122145753,4.230751485223802,2.351545549753525,2.540527786258138,1.433219720210515,1.5277108384628222,-1.9999999999999991,640077613.8654807,4.338842975206612,7.513007284079085,4.260355029585799,171.3741822893072,10.209723084138854,0.0,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,54.55888323120775,42.47897612500893,34.19084019045224,16.44910267404264,33.62155038580442,23.31944067725415,0.0,4.899909730850478,0.0,38.00645175798311,5.309813353288376,64.96785317440796,0.0,0.0,5.309813353288376,10.481923458755384,0.0,11.600939890232516,16.948916711538196,6.496859684315945,0.0,58.47032222041898,54.38176836896965,6.434475392069527,0.0,0.0,32.34,124.9025288035516,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.42795309196513,172.84344951993,5.775045202291768,13.220112101424926,-1.491212786570126,-2.822074567481313,0.0,-17.502994712057767,-16.584847393906895,-4.159699585852862,0.0,0.31578947368421,23.0,1.0,3.0,1.0,0.0,1.0,2.0,0.0,2.0,1.0,1.0,4.0,4.0,1.0,0.0,1.0,3.0,5.316700000000004,94.71170000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-1-Methylcyclohexene ,-3.27,-21.10318744,5.12512801,-21.44497308,0.437,0.0,-10.0826,-4.9575,-7.5201,2815.754501,62136.76551,80.656128,0.0116,7.551620370370371,7.551620370370371,1.328587962962962,-3.43275462962963,0.406337924435581,96.17299999999992,84.07699999999998,96.093900384,40.0,0.0,0.057523460733955,-0.085610129200477,0.085610129200477,0.057523460733955,2.0,3.0,3.857142857142857,-2.283411547309172e-15,-0.243573551670261,-0.032349817605864,-2.667994441255246,-1.660927621905097e-16,-2.5133428055126528,-5.374247430425891e-16,-1.077587027857226,2.117408042595441,3.820245540020056,423.8490776667271,15.654700538379252,15.5,3.5,8.026709006307398,7.75,1.75,1.0,1.0,0.5,0.5,0.25,0.25,-0.26,4241.168309318669,0.632331050412941,2.152715581996274,1.340210991593721,62.0931155305095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.625176276104837,32.3435917226132,15.07834411787242,1.37075855617022,16.44910267404264,0.0,0.0,0.0,0.0,32.3435917226132,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.79269439665588,11.625176276104837,0.0,0.0,0.0,0.0,43.96876799871803,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,88.87129629629631,0.0,0.0,0.0,-1.328587962962962,0.0,-1.363310185185185,-13.37164351851852,-3.224421296296295,0.0,0.7142857142857141,7.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,2.5067,32.22499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Ethylhexanal,-2.13,-29.348083256258064,3.616466415134824,-29.75031769551692,3.961857378215837,0.0,-11.003376689137196,-7.386904838877399,-9.195150363258913,4485.191998825133,95439.35828217864,99.6881456912436,0.080218566089852,11.54842403628118,11.54842403628118,2.482553854875283,-4.352546296296298,0.5194851323205281,128.21499999999992,112.08699999999996,128.120115132,54.0,0.0,0.122557457684466,-0.303089392239195,0.303089392239195,0.122557457684466,2.0,2.8888888888888893,3.444444444444444,-7.1771468029859295e-16,-0.249210969733349,-0.195254475503509,-2.680079781172087,-0.102623277927144,-2.590652983974806,-0.000608567814852,-1.143949798818025,2.330263009744135,6.849076736046931,525.2332548049454,21.077350269189623,20.408248290463863,4.408248290463863,10.443375672974064,9.954124145231932,1.9541241452319311,0.9770620726159652,0.9770620726159652,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,-0.33,37990.27784785863,0.91036029842099,5.800378096479792,4.191512385919165,79.93489593133454,4.794537184071822,7.632970718501461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.44963403725012,12.74584980265876,26.45533602791637,0.0,26.726674082795338,6.262212162331241,0.0,0.0,5.893957685363079,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,5.893957685363079,61.12762073863245,0.0,0.0,0.0,0.0,17.07,51.35165368760319,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,117.1097371031746,0.0,11.54842403628118,0.0,0.0,-4.298263888888889,0.0,-19.26676067649283,-7.67646990740741,0.0,0.875,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,2.401700000000001,39.37,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Khellin,-3.021,-56.44228178,2.55984525,-57.12376547,7.574,0.0,-10.2568,-7.697,-8.9769,11953.853158,288036.848598,169.213658,0.2796,12.885976946334086,12.885976946334086,0.596103080120937,-3.198918178382466,0.70857120127771,260.24499999999995,248.149,260.0684734840001,98.0,0.0,0.205802713861499,-0.495053189851193,0.495053189851193,0.205802713861499,1.263157894736842,2.105263157894736,2.894736842105263,11.965710851095125,-0.245809549757392,6.979051306122851e-17,-2.273619488213221,0.051481641785454,-2.286762332794032,2.575587668488569,-0.9481047241260532,2.852924262594379,2.67618354536447,1244.2291391598228,23.67928008583208,21.04124145231932,9.041241452319316,13.921339401989709,10.837117307087384,4.837117307087384,3.485055234471418,3.485055234471418,2.512202349956854,2.512202349956854,1.79145405949299,1.79145405949299,-2.43,2534004.4180517416,4.298420077410458,4.04936789559114,1.510334656784444,124.7369631753143,18.30802778170679,18.266742022793363,16.594830675185023,5.749511833283905,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,12.894310824958977,10.154694376173955,36.66741221643249,34.75713045574943,21.93848871221408,0.0,0.0,0.0,6.851892117295679,14.075904917765175,34.30762704501414,0.0,11.49902366656781,14.90251629950064,0.0,11.49902366656781,0.0,14.075904917765175,0.0,6.851892117295679,22.20935009291708,31.952891108345845,0.0,21.93848871221408,0.0,61.81,83.87839927478505,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.75713045574943,109.75614626637692,0.0,12.885976946334086,-1.447792894935752,-2.949032501889644,-2.865462018140588,-1.930029328861175,-0.8558513243260271,-3.119026478647014,-6.391595332577479,0.214285714285714,19.0,0.0,5.0,0.0,0.0,0.0,1.0,2.0,3.0,5.0,0.0,5.0,5.0,0.0,0.0,0.0,3.0,2.864820000000001,70.09700000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Ethyl-5-(3-methylbutyl)barbital,-2.658,-50.87362770031501,3.571150854065236,-51.49087738109235,1.568306881761675,0.0,-11.480640152881506,-7.909487335089578,-9.695063743985544,10343.67145933901,228219.63583861155,151.2645621858166,0.133556951411431,12.97426020408163,12.97426020408163,1.011723356009071,-4.892939814814817,0.706783669024571,226.27600000000007,208.13199999999995,226.131742436,90.0,0.0,0.327631868961454,-0.276822877501221,0.327631868961454,0.276822877501221,1.4375,2.0625,2.5625,5.745808375607448e-16,-0.24914798742474,-1.204408414310206e-16,-2.718565906394908,-1.210930476452099e-16,-2.811607511999253,-3.5334030005975444e-17,-1.148977567448422,2.6057609451589,4.384537819159773,847.0463264640883,27.886751345948127,25.619172062391502,7.619172062391505,14.54743494847109,12.651226817695626,3.75679962669571,2.616486112402,2.616486112402,1.5984739991829109,1.5984739991829109,0.8592836247256831,0.8592836247256831,-1.39,2622229.354332305,2.5448657025813413,4.634242594253735,2.229701431998784,120.37271395311102,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,20.55567635188704,25.01273238935121,21.93213689872352,0.0,39.1394326075954,17.845473971041084,0.0,10.619626706576751,11.308948154759856,39.67445105587517,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,11.308948154759856,61.60658795459874,0.0,2.823684156656401,0.0,0.0,75.27000000000001,79.44849988825285,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.75582105537992,138.05317932728647,0.0,37.78979556405895,-2.023446712018143,-4.741111111111113,-9.879965632086163,-2.146196696271102,-14.284609315948607,-12.767645423910306,0.0,0.7272727272727271,16.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,7.0,0.0,1.0,1.0,1.0,1.184999999999999,58.47740000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Benzo(j)fluoranthene,-8.0,-48.95478931,2.10675961,-49.92607164,0.718,0.0,-9.9523,-7.8455,-8.8989,15810.162035,410005.353677,204.781964,0.4662,8.60081254724112,8.60081254724112,0.004629629629629,-0.5760545267489711,0.334328463592157,252.3160000000001,240.22,252.093900384,92.0,0.0,0.062968892948915,-0.06162898705936,0.062968892948915,0.06162898705936,0.55,1.3,2.2,11.255164355266702,-0.092700807872372,0.5475686808707081,-2.231871841284814,0.612057251574464,-2.006994999466263,3.092315116123967,-0.417746836327021,3.107019403493134,2.239700369651723,1577.3186135944825,23.54700538379252,22.0,10.0,14.92820323027551,12.0,6.0,4.5,4.5,3.5,3.5,2.6875,2.6875,-2.599999999999998,14445148.396681476,4.195116354118112,3.486521567643158,1.119858603711653,133.7056412375159,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.50902449195954,43.798702824647165,0.0,16.44910267404264,16.44910267404264,21.544896857859182,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,22.253805966787983,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,43.798702824647165,0.0,0.0,72.50902449195954,0.0,0.0,43.798702824647165,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,99.7973823171244,0.0,0.0,-0.406637902074408,-0.090858843537413,0.0,-5.96655223817922,0.0,0.0,0.0,0.0,20.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,5.640400000000003,85.88400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Ethylbutanal,-1.52,-23.017050653277057,3.633986882898459,-23.325672751789973,3.898800564756359,0.0,-10.969523635879629,-7.33557641604447,-9.15252067878852,2628.2184198327864,56004.03139713132,76.39712839654925,0.070283183166241,11.151527777777776,11.151527777777776,2.25486111111111,-3.920138888888889,0.492399318285667,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.122546992278683,-0.303089582563475,0.303089582563475,0.122546992278683,2.1428571428571432,2.714285714285714,3.0,-7.096352341081015e-16,-0.249006329413909,-0.195255068312695,-2.624680235953887,-0.102623307908397,-2.557979689696137,-0.000608861814956,-1.123529212022284,2.111374709449848,6.296919711883831,335.39634783763995,16.077350269189626,15.408248290463863,3.408248290463863,7.943375672974064,7.454124145231932,1.4541241452319311,0.727062072615965,0.727062072615965,0.352062072615965,0.352062072615965,0.082281036307982,0.082281036307982,-0.33,3156.505190627524,0.6867819186500671,3.84636684303351,2.375467372134038,61.585129701870144,4.794537184071822,7.632970718501461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.74584980265876,20.972301803235496,0.0,21.24363985811446,6.262212162331241,0.0,0.0,5.893957685363079,26.44963403725012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,5.893957685363079,42.89873671129278,0.0,0.0,0.0,0.0,17.07,38.60580388494444,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.93856481481482,0.0,11.151527777777776,0.0,0.0,-3.920138888888889,0.0,-9.95578703703704,-7.297500000000002,0.0,0.833333333333333,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.6215000000000002,30.13599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dipropyl ether,-1.62,-24.05189065464216,11.129860745152492,-24.35453052899973,1.510650329374219,0.0,-10.80677923454574,0.323094188725667,-5.241842522910035,2912.4188329291737,59908.40591006235,79.81232477292758,0.0,7.24375,7.24375,3.542384141156462,-3.805208333333335,0.491869887646674,102.17699999999994,88.065,102.104465068,44.0,0.0,0.056643888705494,-0.381474011998271,0.381474011998271,0.056643888705494,1.428571428571428,2.0,2.428571428571428,-3.229370235627964e-15,-0.249274845622666,-0.187676228472858,-2.585198525552946,-0.034251754415816,-2.563360201231445,-3.48279698122197e-16,-1.125655351482838,2.107220752134782,5.648904552655639,337.905921013109,17.707106781186546,17.408248290463863,3.408248290463863,8.707106781186548,8.408248290463863,1.4082482904638631,0.556186217847897,0.556186217847897,0.204124145231931,0.204124145231931,0.076546554461974,0.076546554461974,-0.04,6252.123971583897,0.6205555800980711,5.959999999999999,5.960000000000001,65.34709383166889,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.74584980265876,26.82555604753477,5.483034224680881,23.927482740183127,0.0,0.0,0.0,0.0,26.44963403725012,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.117970485832576,4.736862953800049,0.0,45.64025382363322,0.0,0.0,0.0,0.0,9.23,39.56760452308269,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.0877019557823,0.0,0.0,0.0,0.0,0.0,0.0,-7.392517006802724,-14.695184948979596,0.0,1.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,1.823,31.400999999999986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Tetradecanol,-5.84,-49.36973295731983,12.24084137796895,-50.05015747994997,2.223270684550135,0.0,-11.015297567078711,1.225511912726085,-4.894892827176314,13628.292110556173,285591.4330684744,172.79661697313486,0.0,8.082980205971277,8.082980205971277,3.422091662416259,-5.006672217498113,0.467641430945723,214.39300000000023,184.153,214.22966558,92.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,0.8,1.266666666666666,1.733333333333333,-0.060453516505246,-0.247821648131233,-0.7349153403800941,-2.742303038068557,-0.7012998453779531,-2.599327875508124,-0.392555415675589,-1.173998406165147,2.810123235476782,7.534625856897509,1074.7103866968564,37.70710678118655,37.40824829046386,7.408248290463863,18.81066017177982,18.3623724356958,3.454124145231931,1.602062072615965,1.602062072615965,0.738531036307982,0.738531036307982,0.338015518153991,0.338015518153991,-0.04,141925695.5262402,1.5086450168529422,13.96,13.960000000000004,138.513517530343,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,76.95406603191886,6.372924901329379,43.56946625951225,2.74151711234044,44.860806320043615,0.0,1.431199657232634,0.0,0.0,83.32699093324824,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,123.0789890621845,0.0,0.0,0.0,0.0,20.23,89.88597617616453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,41.18319778616903,233.0965826670344,0.0,0.0,3.422091662416259,0.0,0.0,0.0,-57.35408830694251,-8.164586022508143,0.0,1.0,15.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,14.0,0.0,0.0,0.0,0.0,4.6798000000000055,68.16380000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,6-Trichlorophenol",-2.64,-32.10898844,3.79880035,-32.39286382,0.94,0.0,-10.836,-7.0372,-8.9366,4845.077145,157787.868707,109.33626,0.0804,7.299876543209876,7.299876543209876,0.12253086419753,-0.307114197530863,0.6324908101043021,197.448,194.424,195.924947756,54.0,0.0,0.293257567256442,-0.5047827742432041,0.5047827742432041,0.293257567256442,1.3,1.9,2.5,16.311727911555963,-0.088884856082811,0.8741782973191391,-2.128327162527366,1.156630157369003,-1.8962108226327912,4.936233009516159,-0.7470840418599971,2.126871930032342,3.563757676047911,326.4630927223895,10.171208396324303,7.5421417094915455,6.8099285475469085,6.00210641759854,3.679319145209635,3.4049642737734542,1.521070854745772,2.6549642737734542,0.8734013880682171,1.880365733258436,0.417412775288847,0.882319110393433,-0.11,701.8677369106731,4.704288835350261,2.8684763655192693,1.312974065812955,77.43701731096866,5.108808191107212,5.022633313741326,5.749511833283905,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,12.08483741532659,0.0,12.786783739823091,7.850325303447653,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,27.15273735655057,0.0,5.749511833283905,0.0,0.0,5.749511833283905,34.802819670697545,6.540007848339846,0.0,0.0,2.74151711234044,12.08483741532659,15.067899941223978,0.0,0.0,20.23,0.0,0.0,0.0,32.90224918983447,0.0,0.0,0.0,0.0,0.0,5.108808191107212,38.97553644027062,21.209382716049383,16.768858024691355,0.0,3.642021604938273,0.0,-0.19969135802469,-0.5872376543209871,0.0,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,3.352399999999999,43.13680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Acetophenone,-1.28,-25.25317691,3.08442266,-25.66792307,4.699,0.0,-10.8155,-7.7311,-9.2733,3380.467605,81962.641956,92.144643,0.1518,11.49322373393802,11.49322373393802,0.664729780801209,-3.033706538170825,0.5170467542625541,120.15099999999994,112.08699999999996,120.057514876,46.0,0.0,0.159298496574293,-0.29451220715689,0.29451220715689,0.159298496574293,1.555555555555555,2.222222222222222,2.777777777777777,10.210735952311792,-0.243495289373111,1.6653345369377338e-16,-2.236008307600168,2.0431213208594912e-16,-2.212341105693,0.112033841621549,-0.9238893298340132,2.222547937571386,3.615676669589572,460.2741503408441,13.54145188432738,12.408248290463863,4.408248290463863,7.586110083065902,6.204124145231932,2.204124145231931,1.3291241452319311,1.3291241452319311,0.727062072615965,0.727062072615965,0.363531036307982,0.363531036307982,-1.11,3222.69450947851,1.483432032130906,2.443752552087113,1.389252479718294,65.56257344967646,0.0,0.0,5.783244946364939,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,30.21209353831648,6.851892117295679,9.675727160207655,6.853792780851101,15.76060563343358,5.783244946364939,0.0,0.0,0.0,6.851892117295679,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,0.0,0.0,28.175949242426253,30.21209353831648,0.0,0.0,0.0,17.07,48.41068209367408,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,57.40248110355254,0.0,11.49322373393802,0.0,-0.7953703703703691,-1.449537037037036,-3.700424225245653,0.0,-3.033706538170825,0.0,0.125,9.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.8892,36.44650000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-biquinoline,-5.4,-50.51162787,1.97670995,-51.44346185,0.0,0.0,-9.8736,-7.8968,-8.8852,15423.524655,392138.605285,200.716337,0.5677,8.315511673805325,8.315511673805325,0.273070276217822,-0.594336314772822,0.502540682075528,256.30800000000005,244.212,256.100048384,94.0,0.0,0.089366507480609,-0.246151245720732,0.246151245720732,0.089366507480609,0.55,1.0,1.5,11.385814248237107,-0.092700828667183,0.549917303170745,-2.219646540515457,0.6095557028440121,-2.055636022215238,3.021990029515098,-0.417976426957653,2.764753982284158,2.195458566084922,1385.5648390837528,23.806518407786363,21.89442719099992,9.894427190999917,14.894529725464295,11.644427190999917,5.644427190999917,3.868033988749896,3.868033988749896,2.618730589874905,2.618730589874905,1.707623792124925,1.707623792124925,-2.74,9781558.586868254,4.38483391108127,4.422633639339759,1.82278370448657,133.15076835293812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,48.33934966130636,24.16967483065318,10.772448428929591,38.8703600989721,16.44910267404264,21.80584986416212,0.0,9.967957041894415,0.0,0.0,0.0,72.50902449195954,0.0,11.387855989696922,0.0,0.0,0.0,0.0,9.967957041894415,0.0,0.0,16.44910267404264,72.50902449195954,0.0,33.19370585385904,0.0,25.78,83.89688048165647,0.0,0.0,21.80584986416212,0.0,0.0,0.0,0.0,0.0,9.967957041894415,16.44910267404264,96.62741270235747,0.0,8.185605946082134,-0.5461405524356451,-1.4256785924246231,0.0,-6.841199503579346,0.0,0.0,0.0,0.0,20.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,4.0,2.0,0.0,2.0,1.0,0.0,0.0,0.0,4.0,4.450000000000003,82.48000000000005,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Triethyl phosphate,0.43,-39.45322549885419,9.743130838088105,-39.828951718932174,4.747330746331171,0.0,-11.926657888437068,-2.183564695194581,-7.055062940211796,6196.313408678736,151845.10444876575,118.6102095667612,0.000101825617365,12.463402777777777,12.463402777777777,3.685740504535147,-6.078287037037033,0.5904722914889331,182.1560000000001,167.03599999999997,182.07079559,68.0,0.0,0.47424804770505,-0.287168355246113,0.47424804770505,0.287168355246113,1.181818181818181,1.545454545454545,1.818181818181818,1.648371020085289e-16,-0.249073853243909,-1.9000656129813704e-16,-2.477541374196411,-3.358945676959443e-16,-2.451062909687206,4.550864399348167e-17,-1.058949972889614,2.190662102314061,6.099133037228971,467.7323384089078,21.62132034355964,20.08020675735541,5.974633948355328,10.871320343559642,9.592669179036015,3.55326266571646,1.027261092100438,2.469410840605521,0.47234083600126,1.4170225080037802,0.223606797749978,0.670820393249937,0.109999999999999,46216.39837251976,1.80103828459438,5.7213645832552,4.534240771185683,88.52876546532544,0.0,0.0,0.0,0.0,0.0,7.822697123132171,13.571241485135452,4.565048284931329,0.0,0.0,0.0,20.55567635188704,12.33682700553198,27.901507065770183,38.69766811262009,7.822697123132171,0.0,0.0,0.0,20.55567635188704,19.676955728748865,0.0,0.0,0.0,0.0,0.0,0.0,7.822697123132171,19.676955728748865,18.13628977006678,0.0,41.11705469444036,0.0,0.0,0.0,0.0,44.760000000000005,48.05532920376807,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.571241485135452,20.561378342553297,129.65484197845802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-22.770999385865466,-6.078287037037033,1.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,5.0,9.0,0.0,0.0,0.0,0.0,2.203999999999999,42.48450000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-D-fenchone,-1.85,-33.67096351,3.5285153300000003,-34.12878564,4.087,0.0,-10.4052,-6.8767,-8.6409,5752.400422,127603.315112,112.235951,0.072,13.228472222222225,13.228472222222225,2.337847222222222,-4.097222222222223,0.520631018455888,152.23700000000014,136.10899999999998,152.120115132,62.0,0.0,0.144109753064157,-0.29847925708991,0.29847925708991,0.144109753064157,1.727272727272727,2.545454545454545,3.090909090909091,0.0,-0.246628076436534,-1.248593756069586e-16,-2.703649019368844,-3.854067355594301e-16,-2.670423119406885,-9.455563058001372e-17,-1.079370763501514,2.492561850497076,3.287740678514747,679.4602280695816,22.077350269189623,21.408248290463863,5.408248290463863,11.404700538379252,10.954124145231932,2.954124145231931,2.579124145231931,2.579124145231931,1.743686217847897,1.743686217847897,1.102062072615965,1.102062072615965,-0.33,140141.7974823476,1.3031639257609,1.701311022684903,0.6920887919238791,90.65311785306926,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,20.55567635188704,25.012732389351218,32.762117837517074,0.0,26.726674082795338,5.783244946364939,0.0,0.0,16.723938624156638,39.67445105587517,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,16.723938624156638,61.60658795459874,0.0,0.0,0.0,0.0,17.07,62.18163462639674,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,125.08763888888888,0.0,13.228472222222225,0.0,-8.110069444444445,-6.422685185185187,0.0,-11.83300925925926,-12.03368055555556,0.0,0.9,11.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,2.0,0.0,2.0,2.0,2.401700000000001,44.23600000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-7-methoxypteridine,-0.91,-33.8150956,1.29571737,-34.25200671,3.891,0.0,-10.1137,-8.818,-9.4658,4641.541906,110782.94164,105.806362,0.7259,7.448814247921391,7.448814247921391,0.088989040060468,-2.765102867535904,0.60802041516129,162.15200000000004,156.10399999999998,162.054160812,60.0,0.0,0.233618543034742,-0.47984454773009,0.47984454773009,0.233618543034742,1.5,2.5,3.416666666666666,12.33071911580367,-0.243073721812698,0.269172749134569,-2.214002928088785,0.295278036335512,-2.271557819367318,3.081176837896576,-0.942996094005634,2.181047829044069,2.60885494867863,614.8876822362834,13.499635521070491,11.697102672463696,5.697102672463695,8.25983881233692,5.947102672463695,2.947102672463695,1.850248625774344,1.850248625774344,1.146978670059222,1.146978670059222,0.676765285528203,0.676765285528203,-1.78,7225.811457623,2.92985713341454,2.68933715061274,1.048054604102645,76.89996991992855,4.736862953800049,13.190830987752708,5.647177220767728,5.879988336435371,0.0,0.0,0.0,14.951935562841626,4.983978520947208,0.0,0.0,0.0,0.0,26.237535661363207,12.961414290821368,11.16387793838399,0.0,19.93591408378884,0.0,0.0,7.037952458882589,18.64916213559575,0.0,5.879988336435371,4.736862953800049,0.0,5.879988336435371,0.0,26.97386654267142,0.0,0.0,8.224551337021321,18.64916213559575,0.0,11.16387793838399,0.0,60.790000000000006,25.394207720098947,0.0,0.0,17.33677314919875,0.0,0.0,0.0,0.0,0.0,24.67277703758888,8.224551337021321,47.316087726757374,0.0,14.306982355442177,0.0,-0.246164965986393,-0.527777777777777,0.0,-1.334024470899471,0.0,-2.765102867535904,0.142857142857142,12.0,0.0,5.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,0.0,5.0,2.0,0.0,0.0,0.0,2.0,0.428399999999999,41.68000000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chlordene,-5.64,-51.78001240089864,3.581113395036149,-52.15208302223103,3.814230026984286,0.0,-11.00852371203332,-7.427407345926,-9.218015401186893,13706.422173251543,461934.19449381344,178.95562639083923,0.08992274711289,8.637052469135803,8.637052469135803,0.413001543209875,-2.836327160493828,0.429304757369969,338.87599999999986,332.828,335.8600662720001,88.0,0.0,0.166665523377235,-0.109329159700548,0.166665523377235,0.109329159700548,1.25,1.8125,2.4375,14.492229848830842,-0.167255991127146,0.6150757764811631,-2.562699537752708,1.10155761804769,-2.56661821871429,5.164104974162608,-0.8732222248448681,2.654881159617479,2.570751830113879,689.3944600872912,17.309401076758505,13.267786838055365,11.80336051416609,9.63076828180442,7.133893419027681,6.401680257083046,3.644304226960866,6.861484109454031,2.976902300775375,7.055706902326122,2.146924505144609,4.753273515433822,1.22,43975.45152790392,7.122700486315192,3.208633727990336,0.939978972113616,131.87645089473972,0.0,9.748344582882218,4.33335411348544,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,58.5079030530012,12.266882586692455,11.37699191004396,12.806089816567631,8.224551337021321,69.60563934139509,0.0,0.0,11.787915370726155,20.45462359769704,0.0,22.168716196298327,0.0,0.0,0.0,0.0,0.0,69.60563934139509,14.081698696367658,0.0,11.787915370726155,14.597476238350698,22.168716196298327,0.0,0.0,0.0,0.0,54.41125516472152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.83019067841639,46.88395171957672,37.43521494708994,-4.733796296296294,-0.8573688271604911,0.0,-5.313186728395061,-1.7451543209876532,-2.836327160493828,0.0,0.0,0.6000000000000001,16.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,1.0,3.0,5.024200000000001,71.07400000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Nitropropane,-0.62,-20.96533558,3.36088292,-21.15820914,5.227,0.0,-11.9473,-8.586500000000001,-10.2669,1371.156576,28768.861145,53.710448,0.1085,10.21263888888889,10.21263888888889,1.604166666666667,-3.652777777777778,0.349775289265505,89.09399999999997,82.038,89.047678464,36.0,0.0,0.207175912192633,-0.264282229983981,0.264282229983981,0.207175912192633,2.166666666666666,2.666666666666666,2.666666666666666,5.92247230294112e-17,-0.244658505335951,-5.0022831497200257e-17,-2.431228369690046,0.0,-2.540814714756584,-4.097421512145906e-17,-1.129086032795637,1.7961023625300312,5.352089955344781,202.7579944052292,11.077350269189626,9.763710176427685,2.763710176427684,5.443375672974064,4.588755169420089,1.088755169420089,0.605716582835027,0.605716582835027,0.182574185835055,0.182574185835055,0.0,0.0,-0.6000000000000001,244.26992130408425,0.8044321329639891,1.744307270233196,1.6941176470588242,45.95690448029728,0.0,1.37075855617022,0.0,6.017892468349645,0.0,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,26.851646620430348,0.0,14.51862094200921,0.0,0.0,0.0,0.0,19.721676702941004,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,10.941203517167317,0.0,10.114318268765572,23.299094127782897,0.0,0.0,0.0,0.0,43.14,24.64498775175868,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,46.55041666666667,0.0,8.608472222222222,10.21263888888889,0.0,0.0,-3.652777777777778,0.0,-6.96875,0.0,1.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.6715,22.130399999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Carbazole,-5.27,-33.22629678,3.3169316,-33.85703011,2.412,0.0,-9.863,-6.5461,-8.2045,6882.2824,173431.520859,134.284327,0.1236,8.042592592592593,8.042592592592593,0.066666666666666,-0.5101284958427811,0.528298853754102,167.21100000000007,158.13899999999998,167.073499288,62.0,0.0,0.166547603633189,-0.354510538252583,0.354510538252583,0.166547603633189,0.846153846153846,1.307692307692307,1.846153846153846,11.115295003212353,-0.0927004917198,0.487320084104894,-2.136344738308664,0.552728935837774,-1.964855483053182,2.836950108499164,-0.438366284940489,2.798546255124138,2.813666692808199,895.7628840054914,16.505553499465137,15.447213595499958,6.447213595499958,10.196152422706634,8.144427190999917,3.6972135954999583,2.559016994374948,2.559016994374948,1.809016994374948,1.809016994374948,1.253115294937452,1.253115294937452,-1.759999999999999,85859.39910720856,2.382849748977795,2.3617491279861342,0.8718163214535061,88.70668373773029,4.977003270229252,0.0,1.4118420783282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,12.08483741532659,21.80584986416212,10.96606844936176,12.37791052768996,21.80584986416212,0.0,4.977003270229252,0.0,0.0,0.0,48.33934966130636,0.0,0.0,0.0,0.0,0.0,0.0,4.977003270229252,0.0,0.0,10.96606844936176,48.33934966130636,1.4118420783282,21.80584986416212,0.0,15.79,48.33934966130636,0.0,0.0,21.80584986416212,4.977003270229252,0.0,0.0,0.0,0.0,0.0,12.37791052768996,70.55321428571429,0.0,0.653148148148148,-0.133333333333332,-0.318518518518517,0.0,-3.75451058201058,0.0,0.0,0.0,0.0,13.0,1.0,1.0,0.0,0.0,0.0,2.0,1.0,3.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,3.0,3.3211000000000013,55.804700000000025,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Erythritol,0.7,-29.929405978121963,11.15105378637192,-30.15442764278311,4.189825117660655,0.0,-11.006666717283045,0.144448032242667,-5.431109342520187,2404.682743923552,49909.78648221497,70.4704708993014,0.0,7.419375,7.419375,3.465429421768707,-3.6447916666666673,0.338933418507044,122.11999999999996,112.04,122.0579088,50.0,0.0,0.210702322133357,-0.393579374786959,0.393579374786959,0.210702322133357,1.375,1.875,2.125,-0.055897240856304,-0.167927771378879,-0.437386443210591,-2.583952484301256,-0.475564110387761,-2.76661343213556,-0.222299000600028,-1.100696676386317,2.352720774383219,5.893688240786164,259.05124471231386,14.82842712474619,13.632993161855453,3.632993161855452,7.992640687119286,6.199489742783179,1.566496580927726,0.862372435695794,0.862372435695794,0.391624145231931,0.391624145231931,0.092697702974649,0.092697702974649,-0.16,4039.621569615987,1.293433460655266,3.795331112036651,2.225724698042482,61.40739841399051,20.43523276442885,12.160036053899976,0.0,5.724798628930537,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.342521822853897,28.659784101450168,0.0,5.724798628930537,0.0,0.0,12.160036053899976,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.438037933091934,0.0,0.0,8.224551337021321,0.0,0.0,0.0,0.0,80.92,25.278006539732555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.43523276442885,13.949349965951855,69.21039115646258,0.0,0.0,14.127942176870748,0.0,0.0,0.0,-7.289583333333334,-7.048750000000002,0.0,1.0,8.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,7.0,0.0,0.0,0.0,0.0,-2.307199999999999,26.18519999999999,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Risocaine,-2.452,-39.121829326732254,2.844018503684099,-39.67614611818833,7.252046627547411,0.0,-9.93436534549858,-7.090319352497625,-8.512342348998102,6989.860629031995,161875.58142040868,129.47804107265182,0.153869026505459,12.134605536659103,12.134605536659103,0.205962624661894,-3.686362079554046,0.568582639608303,179.2190000000001,166.11499999999998,179.094628656,70.0,0.0,0.337619648613845,-0.462108153184322,0.462108153184322,0.337619648613845,1.7692307692307692,2.538461538461538,3.153846153846153,2.496291022230428e-15,-0.247584116614028,-7.624718046336766e-18,-2.499125003907108,6.722936037180723e-17,-2.48066297876181,7.71764438244708e-17,-1.098922874681399,2.42856325773321,3.446866693261404,697.6105353242668,20.82590893470356,19.263710176427686,6.263710176427685,11.469920232051187,9.48040642444569,3.085979233445774,1.840188421547175,1.840188421547175,1.010687319697536,1.010687319697536,0.5308591780027591,0.5308591780027591,-1.509999999999999,134688.11827388385,2.108110807971387,4.499571342364573,2.780670678629494,95.88685937030498,10.456579929526322,0.0,2.823684156656401,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,6.851892117295679,30.54259973198256,12.54117905553466,20.3469880716346,27.433428412400684,11.656691562635412,0.0,0.0,0.0,13.22481701862506,12.27870221864256,29.733126322350174,0.0,0.0,5.719716975726273,5.687386274683562,0.0,0.0,12.528290530868135,4.736862953800049,0.0,38.66114981226631,24.16967483065318,2.823684156656401,0.0,0.0,52.32,61.17362014652693,4.794537184071822,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,4.736862953800049,17.90202827452882,99.52942953247516,0.0,12.134605536659103,0.0,-2.07337148867046,-1.825753495842782,-4.022059791509195,-3.632215017951625,-7.193968608493549,0.0,0.3,13.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,3.0,5.0,0.0,0.0,0.0,1.0,1.8356,51.42790000000003,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Azodrin,0.651,-48.06179170681118,3.857774088244125,-48.5362411952306,6.307222624406062,0.0,-10.883691391056828,-7.02588654254955,-8.954837766263354,8439.485185485382,209675.28736400203,140.20547774059958,0.070319254167363,12.35827345521542,12.35827345521542,0.773222867850845,-5.814935476505417,0.428135871435528,223.1650000000001,209.053,223.060959178,82.0,0.0,0.528694335461335,-0.40865654026664,0.528694335461335,0.40865654026664,1.642857142857142,2.357142857142857,2.857142857142857,2.344363977657436e-15,-0.246154813056694,-2.58022450478552e-17,-2.366859011588921,-9.816038599289039e-17,-2.565456773540604,1.308536838090686e-16,-0.9533668001563832,2.353444925079384,6.340781008534445,638.9522055774394,22.930721420318147,20.435668643319232,7.330095834319147,11.985416320188737,9.691220515267863,4.204600406448349,1.592154982767945,3.034304731273027,0.748706307492215,1.6021008865772082,0.315599195696067,0.6966529387798001,-0.8400000000000001,140441.82590411222,2.843462858532297,5.799349083423194,4.411323399666699,102.56857496326016,9.833560515000194,5.759164871656176,1.4118420783282,5.9071797293515065,0.0,7.822697123132171,13.842031507495456,4.565048284931329,0.0,0.0,0.0,6.851892117295679,35.32835490110432,9.59530989319154,42.16253026267968,13.729876852483676,0.0,5.309813353288376,0.0,6.851892117295679,21.051731818047426,11.811236617691742,0.0,0.0,5.309813353288376,0.0,0.0,7.822697123132171,26.95891154739893,22.930826954138603,0.0,24.67175334750853,11.811236617691742,1.4118420783282,0.0,0.0,73.86,58.75455075880689,9.35958546900315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.571241485135452,19.23170330854106,122.23366189531365,0.0,11.84361717372134,-0.773222867850845,0.0,-3.975670666414713,-1.8521910430839,0.0,-7.091768116969011,-13.078870819160995,0.5714285714285711,14.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,7.0,9.0,0.0,0.0,0.0,0.0,1.053699999999999,50.53320000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-1-Heptyne,-3.01,-21.04105072165473,6.843731115908491,-21.438265133399504,0.8035041051732341,0.0,-10.772179098698178,-3.928436410019228,-7.350305280942767,2865.0596044189138,63678.89266764909,81.16779261580206,0.002919027150966,7.411458333333334,7.411458333333334,1.331629109977324,-3.695833333333333,0.372988518438496,96.17299999999992,84.07699999999998,96.093900384,40.0,0.0,0.123824756521073,-0.120109315794914,0.123824756521073,0.120109315794914,2.0,3.0,3.714285714285714,-1.3286960973276189e-15,-0.247624789159703,-0.058619568909122,-2.619283042857502,-1.820459212096636e-16,-2.477004440308167,-7.723691117858195e-16,-1.137632489796129,2.141915955727942,5.960632687116209,390.5265238528091,15.914213562373096,15.5,3.5,8.060660171779821,7.5,1.5,0.625,0.625,0.25,0.25,0.09375,0.09375,-0.44,3621.97988113595,0.6576644994577651,5.559999999999999,5.559999999999999,62.78777510808226,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,19.59774191995444,6.372924901329379,21.4512690192018,0.0,16.44910267404264,0.0,0.0,0.0,0.0,32.3435917226132,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,0.0,0.0,0.0,12.319835853677588,48.79269439665588,0.0,0.0,0.0,0.0,0.0,32.3435917226132,0.0,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,0.0,16.44910267404264,86.07060834750567,0.0,0.0,0.0,0.0,1.476452664399092,0.0,-12.805318168934242,-3.491742842970522,0.0,0.7142857142857141,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.1999,32.97499999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-osthole,-4.314,-52.48473843328354,2.241033895175351,-53.2399494398923,9.972170665715966,0.0,-10.157313826760426,-7.916268268169047,-9.03676254187788,12828.801666654716,305129.48237252014,176.41466797404985,0.311282290516466,12.052457758566389,12.052457758566389,0.8023294595616031,-3.590882464096752,0.613912224624099,244.2900000000001,228.16199999999995,244.109944372,94.0,0.0,0.335702529381545,-0.496320220804832,0.496320220804832,0.335702529381545,1.555555555555555,2.388888888888889,3.166666666666666,10.440127923619697,-0.24634645896821,-3.8924405014785356e-17,-2.4216290074409192,8.230475078732658e-17,-2.324660879587823,0.669660560803092,-0.9865716993163872,2.5975539814305053,3.259567054801002,1212.3846869835013,26.76506652345898,24.72474487139159,8.72474487139159,15.030433748835204,12.520620726159658,4.520620726159658,3.024829914261059,3.024829914261059,1.881101174978427,1.881101174978427,1.203544844925837,1.203544844925837,-2.03,4950563.840833216,3.292385061777561,5.084854665536762,2.450157190669276,128.17252946167218,9.154013890853395,11.332531974926148,0.0,0.0,0.0,5.625586319077987,0.0,4.794537184071822,0.0,0.0,11.625176276104837,38.20396525891062,27.958162863186843,18.004020908244346,31.08615078957691,10.969244356107035,0.0,0.0,0.0,20.076709135920737,7.037952458882589,51.778426101604815,0.0,5.749511833283905,10.362449272878036,0.0,5.749511833283905,0.0,7.037952458882589,6.372924901329379,0.0,41.19937262501189,45.00653922788318,0.0,10.969244356107035,0.0,39.44,90.81730670172723,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,26.349287835776863,132.77315579858484,0.0,12.052457758566389,-0.8023294595616031,-5.503176624044679,-1.26114417989418,-5.904104610208281,-3.590882464096752,-7.044718967834047,-3.385923918178386,0.266666666666666,18.0,0.0,3.0,0.0,0.0,0.0,1.0,1.0,2.0,3.0,0.0,3.0,6.0,0.0,0.0,0.0,2.0,3.310300000000002,72.17100000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methylcholanthrene,-7.92,-53.16308276,2.35794748,-54.17359072,1.33,0.0,-9.611,-7.2531,-8.432,18277.161766,461856.258405,216.917858,0.3564,8.912732071995464,8.912732071995464,0.325383177962542,-3.009474537666051,0.289427434735111,268.3589999999997,252.231,268.12520051200033,100.0,0.0,0.063603194242034,-0.06135442115914,0.063603194242034,0.06135442115914,0.904761904761904,1.8571428571428568,2.8095238095238093,10.78718126487368,-0.243610233156426,-5.65088754575715e-20,-2.387432043985901,0.096097267933275,-2.364025459264882,2.551410518007566,-0.94564225024882,2.924271212184523,2.260341837549599,1745.354811134149,27.892304845413268,26.5,10.5,16.812177826491073,14.25,6.25,4.75,4.75,3.5625,3.5625,2.65625,2.65625,-2.339999999999999,70453814.2026814,3.893761426836797,3.854588449709963,1.449555873390358,146.04491990704813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.90280115300335,69.08440889780049,9.59530989319154,12.33682700553198,21.93213689872352,32.31734528678877,0.0,0.0,0.0,19.59774191995444,0.0,71.07212284406063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.74584980265876,6.851892117295679,38.62249137381452,54.38176836896965,0.0,32.31734528678877,0.0,0.0,117.60098583633908,0.0,0.0,5.3862242144647965,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,133.8912508732449,0.0,0.0,-2.54536059408331,-1.901919736558534,0.0,-6.803989435471667,-5.880506569465354,-3.009474537666051,0.0,0.142857142857142,21.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,5.553220000000004,91.10500000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl benzoate ,-2.32,-32.5089759585625,3.765673934059385,-32.976938978708844,3.446303321706016,0.0,-11.335517823964537,-7.569844876604973,-9.452631350284754,4852.385745450127,114658.47825071913,108.70420097152142,0.096851074411079,11.784265400604683,11.784265400604683,0.7357577869110601,-3.354186153628119,0.601336802799046,150.17700000000008,140.09699999999998,150.06807956,58.0,0.0,0.337607126808069,-0.462391325916025,0.462391325916025,0.337607126808069,1.727272727272727,2.454545454545454,3.090909090909091,10.263793486432249,-0.247457442513808,-2.0271553806389262e-16,-2.385366057464301,1.1078013707037161e-16,-2.411094156391338,0.082280582020896,-1.053231619416812,2.318842765978869,3.338610419908519,562.166771161706,16.74855866551393,15.316496580927726,5.316496580927726,9.309236629528227,7.612372435695795,2.612372435695794,1.4915816237971962,1.4915816237971962,0.8478528845145641,0.8478528845145641,0.449441960411273,0.449441960411273,-1.31,16927.552191645747,1.887434536999468,3.7604813030666033,2.075224641853074,79.85100179391551,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,18.127256122989884,18.93672953262227,4.11227566851066,21.71774662780482,23.238985699574062,5.969305287951849,0.0,0.0,0.0,6.851892117295679,6.558985242916289,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,4.736862953800049,0.0,30.91746635476669,30.21209353831648,0.0,0.0,0.0,26.3,55.155727678177286,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,76.229353308453,0.0,11.784265400604683,0.0,-0.9221064814814812,-1.64525462962963,-4.143652722663138,0.0,-6.635938208616783,0.0,0.222222222222222,11.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,1.0,1.8633,42.39850000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Chloro-2-methylpropane,-2.0,-17.71253505,6.95759963,-17.91109329,2.73,0.0,-11.2535,-4.2959,-7.7747,1804.392741,45783.836884,63.581246,0.002,7.243055555555555,7.243055555555555,3.163194444444444,-3.338734567901234,0.4335005780105,92.56899999999996,83.49699999999999,92.039277968,32.0,0.0,0.043789926356759,-0.12643686379709,0.12643686379709,0.043789926356759,2.4,3.0,3.0,-1.0748282898310312e-15,-0.244667722737878,-0.084723540615811,-2.583694664518633,-1.8173797988077242e-16,-2.535355421526175,-2.918901268743502e-16,-1.113910483718966,1.773184719519514,5.542725537835227,170.2834189001526,12.0,11.377964473009229,3.133893419027681,5.75,5.438982236504613,1.31694670951384,0.469491118252306,0.65847335475692,0.094491118252306,0.28347335475692,0.0,0.0,0.29,312.0805106354346,0.5512140698806111,2.523100233100233,4.289999999999999,50.782078099411386,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,13.70378423459136,5.893957685363079,18.16893372890569,0.0,12.33682700553198,11.600939890232516,0.0,0.0,5.893957685363079,13.70378423459136,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,5.832106723373709,0.0,5.893957685363079,26.040611240123337,0.0,0.0,0.0,0.0,0.0,25.429848643328143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.937766895764494,62.23725308641974,5.035509259259259,0.0,0.0,0.0,-6.501929012345679,0.0,0.0,-6.659722222222221,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,1.8812,25.55799999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethinyl estradiol,-4.3,-63.20094934947428,4.188679185599091,-64.16631817980621,3.763143618020274,0.0,-10.024935077200732,-5.8363102132660405,-7.930623775412235,20684.942946037,485862.5439907307,218.5924320528291,0.056618082861594,9.648369236583523,9.648369236583523,1.221125575179056,-4.833873653628118,0.7180018360911571,296.4099999999995,272.218,296.1776300080007,116.0,0.0,0.2930923246819,-0.5079560321952991,0.5079560321952991,0.2930923246819,1.545454545454545,2.545454545454545,3.363636363636363,7.756967465706559e-16,-0.243768615784491,-7.545650953455313e-17,-2.884225434902181,3.470604452968896e-17,-2.8173587629963883,1.132992734362312e-16,-1.112628526970118,2.994664338652653,2.583134684934274,1588.2018581158814,36.29252873988395,34.816496580927726,10.816496580927726,20.29607649196856,17.97474487139159,6.158248290463863,4.885310363079829,4.885310363079829,3.66971725415588,3.66971725415588,2.491108627077939,2.491108627077939,-1.46,1409731089.1569602,3.4700138103041542,4.521896298442718,1.664422092346401,166.003424676995,10.217616382214423,12.721321200437814,0.0,1.431199657232634,1.431199657232634,0.0,0.0,0.0,0.0,6.399401534821945,18.81474514381462,79.1311628627861,30.088644480460733,4.11227566851066,40.37430461795928,0.0,2.862399314465268,0.0,17.202905840122938,56.58445002161872,0.0,29.25415910638388,0.0,18.069347686961493,0.0,0.0,5.749511833283905,0.0,18.681066507663385,6.372924901329379,29.522741693800526,85.89406552844444,18.127256122989884,0.0,0.0,0.0,40.46,108.79102680140944,4.11227566851066,0.0,0.0,0.0,0.0,12.319835853677588,0.0,0.0,10.217616382214423,28.906811881699447,209.00432548841687,0.0,0.0,8.531530451553067,-12.203570103304047,-13.787905735162912,-4.354246209822057,-25.634607179344336,-4.555526712336556,0.0,0.6000000000000001,22.0,2.0,2.0,3.0,0.0,3.0,1.0,0.0,1.0,2.0,2.0,2.0,3.0,2.0,0.0,2.0,4.0,3.612600000000002,86.50660000000003,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-methyl laurate,-4.69,-49.26856548487907,4.658943353601102,-49.91038558819202,2.916077001502101,0.0,-11.163618703554178,-6.504638189289643,-8.834155745295256,12049.302021362775,255865.6148570821,162.58050445762643,0.038472725182027,12.036479554971844,12.036479554971844,2.627312624800813,-4.888404076908544,0.404385452080528,214.34900000000025,188.141,214.193280072,90.0,0.0,0.305001838856353,-0.468995427820591,0.468995427820591,0.305001838856353,1.066666666666666,1.666666666666666,2.266666666666666,-3.5213800900059473e-16,-0.248410102870305,-2.103424633639582e-16,-2.726803556703112,-2.7993348721405213e-16,-2.580844509547528,-4.266575168470763e-16,-1.168052771321211,2.6960808484669423,7.239273053798437,980.3202913851673,34.284457050376176,33.316496580927726,7.316496580927726,17.127827084841577,16.362372435695796,3.362372435695794,1.63951955118123,1.63951955118123,0.7572597755906151,0.7572597755906151,0.326546554461974,0.326546554461974,-0.53,25462445.37664883,1.68526992211022,11.544239049740163,11.39623836903838,130.92285673450257,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,57.83529132793071,6.372924901329379,37.900371693244445,11.150228127393248,45.171122598297615,5.969305287951849,0.0,0.0,0.0,70.58114113058947,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,106.22086359101507,0.0,0.0,0.0,0.0,26.3,83.58839887742391,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,35.63972246042572,202.41388871186203,0.0,12.036479554971844,0.0,0.0,-2.627312624800813,0.0,-46.90777663511762,-4.025055584781799,-3.723556755467033,0.923076923076923,15.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,12.0,0.0,0.0,0.0,0.0,4.080300000000003,63.860000000000056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Di-n-propylsulfide,-2.58,-23.232263051016524,4.394333467719442,-23.5395785268392,2.847261520406923,0.0,-9.673260139363462,-5.278992727202054,-7.476126433282759,3817.475819475088,96808.21395225826,94.42703677256516,0.024824637340488,7.4289351851851855,7.4289351851851855,0.631527777777777,-3.511073318216177,0.511108373702114,118.24499999999992,104.13299999999998,118.081621448,44.0,0.0,0.038012453068263,-0.162029267411623,0.162029267411623,0.038012453068263,1.428571428571428,2.0,2.428571428571428,-2.575462436529911e-15,-0.249274845622667,-0.080820861487889,-2.581154604851971,-2.49814018486587e-16,-2.500458824061477,-1.6001871175456638e-16,-1.086954339899666,2.107220752134782,5.648904552655639,337.905921013109,17.707106781186546,17.408248290463863,4.224744871391589,8.707106781186548,8.408248290463863,2.224744871391589,0.556186217847897,1.168558653543691,0.204124145231931,0.612372435695794,0.076546554461974,0.229639663385922,0.35,6252.123971583897,0.715658712096058,6.35,6.35,70.35665862752722,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,0.0,13.70378423459136,24.15576357295908,19.19061978638308,0.0,19.19061978638308,11.761884949391115,0.0,0.0,0.0,26.44963403725012,11.409913770300316,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,11.409913770300316,0.0,0.0,45.64025382363322,0.0,0.0,0.0,0.0,0.0,49.621432756941545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.6405260298564,-0.631527777777777,0.0,0.0,-6.777083333333335,0.0,0.0,-7.022146636432353,-6.876434948979593,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,2.539600000000001,37.907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Napthacene,-8.6,-44.65610136,1.64552402,-45.54135037,0.0,0.0,-9.5543,-7.9088,-8.7316,13278.995679,340662.501183,187.572285,0.6102000000000001,8.539989606953894,8.539989606953894,0.263832199546484,-0.597144350291897,0.365177812886264,228.29400000000007,216.19799999999995,228.093900384,84.0,0.0,0.063580687705533,-0.061629349774126,0.063580687705533,0.061629349774126,0.444444444444444,0.7222222222222221,1.0,11.102914608683992,-0.092702238030186,0.487886678776508,-2.259335074505303,0.598841860871353,-2.033444086778007,2.85719361763325,-0.418036429914758,2.70406486579299,2.487164513293356,1238.7833317111515,22.392304845413268,21.0,9.0,13.92820323027551,11.25,5.25,3.75,3.75,2.625,2.625,1.8125,1.8125,-2.339999999999999,3637102.4477348616,3.580266849468254,3.575452538285105,1.39191492283502,122.33604271671628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,48.33934966130636,56.48702011744196,0.0,16.44910267404264,16.44910267404264,32.31734528678877,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,32.31734528678877,0.0,0.0,72.50902449195954,0.0,0.0,32.31734528678877,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,98.1577635941633,0.0,0.0,-1.614382296128325,0.0,0.0,-6.543381298034975,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,5.146200000000003,78.96000000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Bromopentane,-3.08,-20.40783006953844,5.150332189199762,-20.65271138601104,4.335272496804635,0.0,-11.139919607114274,-5.989588299037624,-8.564763061309938,2903.153734278801,86022.28878645295,81.84004973506788,0.016561449785204,7.329583333333334,7.329583333333334,2.263078231292517,-3.557291666666667,0.429136518940564,151.0470000000001,139.959,150.004412452,38.0,0.0,0.03865474214838,-0.092807805418128,0.092807805418128,0.03865474214838,1.833333333333333,2.666666666666666,3.166666666666666,-5.380281293302341e-16,-0.247616251819677,-0.06247583937596,-2.6176116832399643,-1.661931457849535e-16,-2.5011474717517688,-7.347595674356536e-17,-1.1327964350006,1.983976557203123,5.733228775936007,255.217365749666,14.5,13.877964473009229,4.463961012123932,7.0,6.688982236504613,1.981980506061965,0.469491118252306,0.8659902530309821,0.172245559126153,0.370495126515491,0.054872779563076,0.153997563257745,0.48,1212.2096764511082,0.716509096050523,5.48,4.480000000000002,63.52124259290331,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.52768581790379,6.372924901329379,20.360537043337214,0.0,15.07834411787242,15.929943897949348,0.0,0.0,0.0,25.970666821283817,5.282192925464797,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.282192925464797,0.0,0.0,41.049010939156254,0.0,0.0,0.0,0.0,0.0,31.25285974674861,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,15.07834411787242,78.53754676870749,2.263078231292517,0.0,-2.914583333333333,0.0,0.0,0.0,-10.471458333333334,-3.414583333333334,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,2.571500000000001,33.31899999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-trans-2-Heptene ,-3.82,-22.105861914377044,5.222387935046102,-22.46972388525841,0.105851006074854,0.0,-10.385088839972116,-5.162693050426053,-7.773862684068314,3177.4180562134293,68170.79752579845,85.83567970987137,0.01076473617592,7.467245370370371,7.467245370370371,1.516002928949357,-3.764004629629631,0.375858899932233,98.18899999999992,84.07699999999998,98.109550448,42.0,0.0,0.057235894849961,-0.091664200960995,0.091664200960995,0.057235894849961,2.0,3.0,3.714285714285714,-0.075232954115798,-0.248527836376612,-0.622803025229621,-2.5943704273283883,-0.566986560084878,-2.444562512119483,-0.216545319117471,-1.124815411949711,2.229355474277341,6.153375963183651,419.5839268851733,17.654700538379252,17.5,3.5,8.81538414090221,8.5,1.5,0.625,0.625,0.25,0.25,0.09375,0.09375,-0.26,7827.267070187744,0.569887832603993,5.740000000000001,5.739999999999999,65.90888768437436,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.701885412025568,13.22481701862506,16.44910267404264,2.74151711234044,19.19061978638308,0.0,0.0,0.0,0.0,32.8225589385795,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.01317872496262,12.104143492071133,0.0,0.0,0.0,0.0,44.92670243065063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.57038336167804,0.0,0.0,0.0,0.0,0.0,-3.140424225245653,-11.096142762660625,-6.750483040438399,0.0,0.7142857142857141,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,2.752700000000001,34.33899999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Metranidazole,-1.26,-38.35054729099747,2.219530154134507,-38.7342936849406,8.189760799140988,0.0,-11.11252170623122,-8.89301196109588,-10.00273086778308,4741.355149284816,106246.9384487081,102.9411412226956,0.341373301193753,10.909075018896448,10.909075018896448,0.183657407407407,-3.465092592592593,0.515868008258149,171.15600000000006,162.08399999999995,171.064391148,66.0,0.0,0.342429702964761,-0.392286934651749,0.392286934651749,0.342429702964761,2.25,3.083333333333333,3.666666666666666,11.083448341227456,-0.243544398289533,4.5282274034825215e-17,-2.401635263372577,6.46522887794824e-17,-2.522674491969242,1.286249351407414,-1.043822428874959,2.664259793559975,3.786641820618569,565.8097121407661,16.800964908321227,14.566385657891464,5.566385657891463,9.269891162799384,7.069161593865779,2.660913303401916,1.6772058464509092,1.6772058464509092,1.015793892969022,1.015793892969022,0.57728211224791,0.57728211224791,-1.43,18886.937676546662,2.527651594096791,3.310964147709046,1.42412717427458,81.34362358557625,15.223126459872784,12.669754895130705,5.824404497999927,1.431199657232634,0.0,5.817862777835028,0.0,9.551078168738565,0.0,0.0,0.0,4.923311048817671,10.96416778580634,13.412778023767387,20.99818768928664,5.817862777835028,1.431199657232634,9.551078168738565,0.0,13.348751801611623,6.558985242916289,22.11161797758026,0.0,0.0,0.0,5.817862777835028,0.0,0.0,27.57338230881237,6.496859684315945,16.966210386061253,16.790472947361685,6.172895210814761,0.0,0.0,0.0,81.19,42.6462105799953,10.114318268765572,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,10.09278671205442,12.397268106594394,64.73456490929706,0.0,12.766802721088435,14.469833711262284,0.0,-2.544282407407408,0.0,-1.142795729402871,-10.034123204837492,0.0,0.5,12.0,1.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,1.0,6.0,5.0,0.0,0.0,0.0,1.0,0.092019999999999,40.704200000000014,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-4-Bromotoluene,-3.19,-22.63632514,4.25793227,-22.9908315,5.159,0.0,-10.7597,-6.5018,-8.630700000000001,3705.915492,117855.19098,97.704405,0.0543,7.448449074074074,7.448449074074074,0.022685185185184,-2.638425925925926,0.5624635581750881,171.03700000000006,163.981,169.973112324,42.0,0.0,0.06346922901089,-0.058204338975286,0.06346922901089,0.058204338975286,1.5,2.125,2.625,10.318657684047968,-0.243463969235696,-1.141543231737176e-16,-2.278328130368162,1.283468769065087e-16,-2.13794354953386,1.896711620667123,-0.945739963670204,2.094639700632517,3.680735719882674,379.775331807026,11.964101615137755,10.877964473009229,5.463961012123932,6.675426480542944,5.438982236504613,2.731980506061965,1.188982236504613,1.981980506061965,0.594491118252306,0.990990253030982,0.297245559126153,0.495495126515491,-0.3,1235.837423373185,1.599578879170716,2.313561483685833,1.338218726750983,67.49868634070964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.578232804972934,18.93672953262227,8.584995184343075,5.483034224680881,9.59530989319154,15.929943897949348,0.0,0.0,0.0,6.851892117295679,0.0,34.20584583818258,0.0,0.0,0.0,0.0,0.0,15.929943897949348,0.0,0.0,6.851892117295679,15.158761384888534,28.64239434648559,0.0,0.0,0.0,0.0,24.500181024319264,0.0,0.0,16.557556931159002,0.0,0.0,0.0,0.0,0.0,15.929943897949348,9.59530989319154,51.09275510204081,2.882985638699924,0.0,0.0,-0.541018518518517,0.0,-1.796296296296295,0.0,-2.638425925925926,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,2.7575200000000013,38.87900000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diethyl ether ,-0.09,-17.72310869087776,11.409697604340192,-17.932245034629517,1.405745244104605,0.0,-10.8560797948333,0.5536443632847531,-5.151217715774273,1464.8599375364624,29764.026399486247,56.53745438005822,0.0,6.905208333333333,6.905208333333333,3.258333333333333,-3.356250000000001,0.475268148935865,74.12299999999995,64.04299999999999,74.07316494,32.0,0.0,0.056360352474736,-0.382025835782642,0.382025835782642,0.056360352474736,1.8,2.4,2.8,-2.2021183439288352e-15,-0.249006329413909,-0.188278732396627,-2.496552513005193,-0.034254254542392,-2.506154875412275,-2.859647521966571e-16,-1.101255742189848,1.772997242153064,4.893994098598839,198.5573374653365,12.707106781186548,12.408248290463863,2.408248290463863,6.207106781186548,5.908248290463863,0.908248290463863,0.306186217847897,0.306186217847897,0.102062072615965,0.102062072615965,0.025515518153991,0.025515518153991,-0.04,484.0282471077866,0.399117905435915,3.96,3.96,46.997327602204415,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,21.342521822853897,5.483034224680881,18.44444851550225,0.0,0.0,0.0,0.0,13.70378423459136,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.117970485832576,4.736862953800049,0.0,27.41136979629356,0.0,0.0,0.0,0.0,9.23,26.821754720423936,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,71.72916666666667,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-13.229166666666668,0.0,1.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.0428,22.166999999999994,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Rovral,-4.376,-64.66849662,3.61702422,-65.40042869,3.821,0.0,-11.2607,-7.6436,-9.4521,17153.231664,449123.165445,201.024179,0.1582,12.93418886999244,12.93418886999244,0.204454837490552,-3.995475048924276,0.8479034576014871,330.1709999999998,317.06700000000006,329.0333966360004,112.0,0.0,0.339538399343695,-0.335387948223083,0.339538399343695,0.335387948223083,1.476190476190476,2.095238095238095,2.666666666666666,12.254322203247316,-0.244824966172815,0.213970246096886,-2.574807389364555,0.340684820698582,-2.726322872443359,2.640287125113694,-1.082069980746258,2.863034986849554,2.70808399174232,1047.514978760398,26.92820323027552,22.82231460390992,11.334172495946827,15.062177826491071,11.476404886204811,5.785120236723309,3.464906195587695,4.220835141606151,2.091238094342189,2.469202567351417,1.36261800008863,1.778972804923238,-1.7899999999999991,6454884.159951531,5.775764874752031,5.9097653302092255,3.277343030064094,149.46346817907323,5.309813353288376,6.496859684315945,1.4118420783282,0.0,5.9071797293515065,12.062229024676144,4.794537184071822,19.3888938298446,0.0,0.0,23.20187978046503,31.831040357581244,24.28771043285361,13.91193761170488,32.244556304586304,46.85867480917624,0.0,10.209723084138854,0.0,19.721676702941004,11.396769415166425,28.17252275047253,0.0,0.0,10.209723084138854,15.276460642827209,0.0,23.20187978046503,35.384070637543715,4.794537184071822,0.0,30.152886908633995,18.127256122989884,11.457108705810851,0.0,0.0,69.72,88.25757725057954,14.383611552215466,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,41.06282453283588,98.78082793953848,11.520429055783792,37.64201430006158,-2.436725089340229,-1.027328593474426,-1.898646384479718,-10.955987947571645,0.0,-11.402361058295629,0.0,0.307692307692307,21.0,1.0,6.0,0.0,1.0,1.0,1.0,0.0,1.0,3.0,1.0,8.0,4.0,0.0,1.0,1.0,2.0,2.880000000000001,79.71770000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
-Benfluralin,-5.53,-75.0786781045527,1.549896103090902,-75.78206942728022,6.279160400794487,0.0,-10.881375892638172,-9.331498530498497,-10.106416205963209,16256.600034933552,365600.28144279774,189.78779776702467,0.7157662220197291,13.55400214459062,13.55400214459062,1.316397864701436,-5.900313169574536,0.551412743595585,335.2819999999997,319.154,335.1092906520004,128.0,0.0,0.416414443655749,-0.360621263562468,0.416414443655749,0.360621263562468,1.2608695652173911,1.826086956521739,2.217391304347826,11.805806226251883,-0.249184043490281,9.977963610699194e-17,-2.659629612213228,0.032612630782763,-2.681230694851645,2.037869109032662,-1.120084111147903,2.629173376908163,4.713943380995769,1140.04076346964,31.696152422706632,26.608527367383008,10.608527367383008,16.830127018922195,13.165277441603958,5.165277441603957,3.491816026837617,3.491816026837617,2.149647217989452,2.149647217989452,1.339977515681235,1.339977515681235,-2.39,21411217.633740645,5.913351858897027,7.248425519820707,4.299219696317904,152.0279172469398,4.899909730850478,0.0,5.687386274683562,0.0,11.374772549367124,6.176298517443475,20.228636537531145,0.0,13.17124514302446,0.0,13.22481701862506,13.22481701862506,44.26917657034159,18.151590701672777,44.95000413938335,17.062158824050687,0.0,0.0,0.0,32.62593255469359,17.893629099482368,37.87692544455473,0.0,0.0,4.899909730850478,30.233403967075148,0.0,0.0,22.84034146626723,6.176298517443475,20.228636537531145,53.945222427670686,12.08483741532659,0.0,0.0,0.0,89.51999999999998,95.07663148288556,33.3998816805556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,162.91067877180205,0.0,18.21223356009069,23.57228954081632,-10.134889495149912,0.0,-4.834009904887881,-15.030970647843628,-17.945331824827683,0.0,0.538461538461538,23.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,10.0,9.0,0.0,0.0,0.0,1.0,4.148200000000004,77.54780000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4,6-Trimethylphenol",-2.05,-29.46954628,4.19430141,-29.93645212,1.924,0.0,-9.8835,-5.6892,-7.7863,4689.4136,109271.015234,106.741829,0.0456,7.756990740740741,7.756990740740741,0.99486111111111,-3.082175925925926,0.579935465772167,136.19400000000005,124.09799999999996,136.088815004,54.0,0.0,0.293122862010107,-0.5074070268062411,0.5074070268062411,0.293122862010107,1.4,2.1,2.5,1.047645488785859e-16,-0.245934964237561,-9.01538008894564e-17,-2.374575399716649,1.0456714171022941e-17,-2.229163802831872,1.0762197567498192e-16,-0.948852797949784,2.210220900223579,4.114435526963988,537.2157818249385,17.671208396324303,16.908248290463863,4.908248290463863,9.6360810138141,8.362372435695795,2.454124145231931,1.7041241452319311,1.7041241452319311,0.9541241452319312,0.9541241452319312,0.519781036307982,0.519781036307982,-0.98,19122.831228734405,1.313075961365234,2.331452780904245,1.127691298419683,78.26677947502377,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,17.648288907023584,31.68257933528103,12.33682700553198,2.74151711234044,20.18715230897963,0.0,1.431199657232634,0.0,0.0,20.55567635188704,0.0,28.77519189041757,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,20.55567635188704,31.768698592963403,12.08483741532659,0.0,0.0,0.0,20.23,55.08038007558852,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,88.49281179138323,0.0,0.0,4.065154006046863,-3.00273148148148,-0.997222222222222,-2.082870370370369,0.0,-9.225141723356009,0.0,0.333333333333333,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,4.0,0.0,0.0,0.0,1.0,2.31746,42.31780000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzene ,-1.64,-15.88046423,4.93092208,-16.19732777,0.0,0.0,-10.9379,-6.007,-8.4724,1743.284958,42617.986726,67.759914,0.0302,7.124074074074074,7.124074074074074,0.457407407407407,-0.457407407407407,0.442628371899364,78.11399999999996,72.06599999999999,78.046950192,30.0,0.0,0.062268570782092,-0.062268570782092,0.062268570782092,0.062268570782092,0.6666666666666661,0.833333333333333,1.0,-0.067645759526727,-0.095281035998985,-0.484682759910177,-2.156952115447824,-0.445072108582071,-1.978353550112716,-0.189167841045678,-0.458527557405265,2.081571823985754,3.603567451474547,226.30309024251744,9.464101615137752,9.0,3.0,5.464101615137755,4.5,1.5,0.75,0.75,0.375,0.375,0.1875,0.1875,-0.78,416.3143647971509,0.738430609968829,1.6057694396735211,0.5823992601400441,45.86122612050386,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,0.0,0.0,8.224551337021321,8.224551337021321,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,36.25451224597977,0.0,0.0,0.0,0.0,36.25451224597977,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,42.74444444444444,0.0,0.0,0.0,0.0,0.0,-2.744444444444443,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.6866,26.442,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Chloroiodobenzene,-4.03,-23.24384464,3.99869004,-23.53953133,2.036,0.0,-10.9948,-6.9961,-8.9955,4503.315205,196736.443044,110.279879,0.0762,7.33962962962963,7.33962962962963,0.081851851851851,-0.178641975308641,0.609732993632187,238.455,234.423,237.904625808,42.0,0.0,0.063877821617834,-0.084343217974955,0.084343217974955,0.063877821617834,1.375,1.875,2.375,12.834800677428484,-0.089316749402617,0.643121156847815,-2.127401899768958,0.7382915833344461,-1.952479767110559,4.051659550667219,-0.390686564582188,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,6.669356183213231,5.464101615137755,3.877964473009227,3.334678091606615,1.127964473009227,2.584678091606615,0.5639822365046131,1.292339045803307,0.281991118252306,0.6461695229016531,0.239999999999999,416.3143647971509,2.882979196035713,2.688486328125,1.63398193359375,72.61638946809352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.600939890232516,46.76054545772124,8.592815584806722,5.483034224680881,5.483034224680881,34.191810517300574,0.0,0.0,0.0,0.0,0.0,32.7624904154599,0.0,0.0,0.0,0.0,0.0,34.191810517300574,0.0,0.0,3.570182271065396,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,29.192308144394502,3.570182271065396,0.0,0.0,22.590870627068057,0.0,0.0,17.083974114913396,29.567066666666665,7.305017283950616,0.0,-0.119985185185184,0.0,0.0,-0.520987654320986,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.944600000000001,44.16900000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-propachlor,-2.48,-42.256701111060295,4.477397920821753,-42.8355377521159,8.131753749934315,0.0,-10.94816297079805,-6.4707505148839,-8.709506742840974,9185.264789381954,230230.5025347782,148.53126894874782,0.060780072412747,12.58017526455026,12.58017526455026,0.485925925925926,-3.923266723356011,0.7044080077586441,211.6920000000001,197.58,211.076391748,76.0,0.0,0.241642075785671,-0.308899944248711,0.308899944248711,0.241642075785671,1.714285714285714,2.357142857142857,2.857142857142857,2.7725282761196678e-15,-0.244858479336141,-2.0492247797933512e-16,-2.592659560344652,-3.3540151341700004e-17,-2.657603157429058,1.8015385407987868e-16,-1.068460576565572,2.5045984751278683,4.186254442737884,751.4333248120292,22.61880215351701,20.73342635897305,7.489355304991503,12.208118550994048,10.313926774986482,3.691891247995709,2.057267474785716,2.246249711290329,1.217941036394413,1.379608136848311,0.7123567017164171,0.796872127189268,-1.02,279312.8219462598,2.55920124233364,5.009404787174269,2.484576967850811,109.15032269095816,4.899909730850478,5.832106723373709,0.0,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,11.600939890232516,18.127256122989884,25.78862164991795,19.92983008005453,10.96606844936176,23.9851569704549,23.195505894267583,0.0,0.0,0.0,19.721676702941004,10.732016454224189,30.21209353831648,0.0,0.0,4.899909730850478,5.687386274683562,0.0,11.600939890232516,17.75717892107486,4.794537184071822,0.0,32.894404020974434,30.21209353831648,0.0,0.0,0.0,20.31,72.26035269951674,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.79155967661559,106.23480318387644,5.288227058313035,12.094249338624335,0.0,-1.289097222222222,-5.540693302784077,-9.368730946082136,0.0,-7.640980331947597,0.0,0.363636363636363,14.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,3.0,5.0,0.0,0.0,0.0,1.0,2.666800000000001,59.78400000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-"1,4-Benzenediol",-0.17,-24.0395921256926,3.887900948542057,-24.369599973757552,1.679523366253465,0.0,-9.992947113800946,-6.105034029687204,-8.048990571744074,2370.2201766921626,57221.14162741108,76.73316623007156,0.051810995052132,7.277824074074074,7.277824074074074,0.485370370370369,-0.5386574074074071,0.49072766890152,110.11199999999997,104.06399999999998,110.036779432,42.0,0.0,0.293092119944625,-0.507962236910399,0.507962236910399,0.293092119944625,1.125,1.5,1.75,11.084297024010484,-0.08933033171737,0.036203799248228,-2.186299053692148,0.168908849386195,-1.967843912071562,1.214102030668051,-0.7542896883641661,2.169626492783571,3.546682590022405,301.8247413207328,10.87831517751085,9.816496580927726,3.8164965809277263,6.540111220059325,4.724744871391589,1.9082482904638631,1.1582482904638631,1.1582482904638631,0.579124145231931,0.579124145231931,0.289562072615965,0.289562072615965,-1.18,1182.4464385670462,1.405575872332865,1.738120536196337,0.9041418956093392,55.62303414115035,10.217616382214423,11.49902366656781,0.0,0.0,2.862399314465268,0.0,0.0,0.0,0.0,0.0,0.0,24.16967483065318,0.0,5.483034224680881,15.700650606895303,0.0,2.862399314465268,0.0,0.0,0.0,0.0,24.16967483065318,0.0,11.49902366656781,0.0,0.0,11.49902366656781,0.0,13.080015696679691,0.0,0.0,5.483034224680881,24.16967483065318,0.0,0.0,0.0,40.46,35.66869849722099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,8.34543353914615,42.215113378684805,0.0,0.0,7.910256991685562,0.0,-0.97074074074074,-2.154629629629629,0.0,0.0,0.0,0.0,8.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,2.0,2.0,0.0,0.0,0.0,1.0,1.097799999999999,29.7716,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-"5,6-Dimethylchrysene",-7.01,-50.99583184,2.59377599,-51.97388611,1.537,0.0,-9.7498,-7.156,-8.4529,17086.3573,429642.870969,210.544358,0.3033,8.645455404383975,8.645455404383975,0.499372218023011,-3.257935326908542,0.350627682353638,256.34800000000007,240.22,256.125200512,96.0,0.0,0.062968695784656,-0.061628990041849,0.062968695784656,0.061628990041849,0.65,1.35,2.15,10.692403610118768,-0.246047510910266,1.433775433497898e-16,-2.367386072960751,1.687662838062378e-16,-2.207002511685765,2.496027977033704,-0.955257069388966,2.771609445207017,2.698207629461,1626.9231440511412,27.392304845413268,26.0,10.0,16.350852961085884,13.75,5.75,4.25,4.25,3.1875,3.1875,2.28125,2.28125,-2.339999999999999,34488292.087849565,3.647168028467606,4.076023614773041,1.421397309801572,140.68580894618077,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,57.14803250477413,8.224551337021321,13.7075855617022,21.93213689872352,32.31734528678877,0.0,0.0,0.0,13.70378423459136,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,33.05903988211751,60.42418707663295,0.0,32.31734528678877,0.0,0.0,117.5722195814071,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,131.834870199387,0.0,0.0,-3.250395513143527,-1.845923091458805,0.0,-7.738245708541296,0.0,-6.500305886243389,0.0,0.1,20.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,5.763040000000004,88.43400000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-uric acid,-3.93,-36.75833368,3.27516307,-37.15608397,4.568,0.0,-10.6279,-7.3527,-8.9903,3863.425271,90644.664836,94.45875,0.1005,11.390092592592593,11.390092592592593,0.044814814814814,-1.315648148148147,0.372907784499387,168.11200000000002,164.07999999999998,168.028339988,62.0,0.0,0.326879714646227,-0.299798224208249,0.326879714646227,0.299798224208249,0.916666666666666,1.5,2.166666666666666,14.629589775965792,-0.071643622532862,0.955106455204022,-2.049595450995681,0.8076190012662171,-2.363024635026922,3.612693437178627,-0.479109534981278,2.480818804769801,3.363889360790428,765.0327050871889,12.196152422706634,9.513599253391424,5.513599253391422,7.374785217660714,4.6900811996954594,2.901226817695626,1.98972812707851,1.98972812707851,1.222105910560524,1.222105910560524,0.791019237923371,0.791019237923371,-2.05,3959.3868124126034,3.566044563259918,1.968873835069308,0.797017190653846,69.31784684484192,0.0,11.16387793838399,5.647368313312802,0.0,5.559266895052008,11.379486796406947,24.70255026498883,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,5.647368313312802,11.16387793838399,0.0,19.90801308091701,0.0,0.0,0.0,31.32236524367442,0.0,0.0,16.938753691458956,0.0,0.0,0.0,19.90801308091701,0.0,0.0,0.0,14.383611552215466,5.647368313312802,11.16387793838399,0.0,114.36999999999998,28.102631629842943,14.383611552215466,0.0,19.90801308091701,0.0,0.0,0.0,0.0,0.0,0.0,5.647368313312802,28.619293272864702,0.0,33.748762282690855,0.0,-5.03472222222222,0.0,0.0,0.0,0.0,0.0,0.0,12.0,4.0,7.0,0.0,0.0,0.0,0.0,2.0,2.0,3.0,4.0,7.0,0.0,0.0,0.0,0.0,2.0,-1.7672,40.16079999999998,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,4,6-Tetrachlorophenol",-3.1,-36.15270982,3.53567734,-36.42237317,1.47,0.0,-10.8866,-7.3509,-9.1188,6081.339998,207700.804683,122.083506,0.107,7.355432098765432,7.355432098765432,0.041682098765431,-0.208348765432098,0.528719364396051,231.89300000000003,229.877,229.885975404,60.0,0.0,0.293257580768656,-0.5047815553822831,0.5047815553822831,0.293257580768656,1.181818181818181,1.818181818181818,2.363636363636363,35.49454746229239,-0.082473304949584,1.511537968383286,-2.115077833752544,1.814418486425061,-1.868303656679733,6.261941514671102,-0.7470652549527671,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,6.920106182500771,7.943821966574589,6.00210641759854,3.368301381714249,3.971910983287294,1.710053091250385,3.221910983287295,1.00360679203481,2.485267659443929,0.5003726201292861,1.345484359200465,0.179999999999999,701.8677369106731,6.669703671125378,3.276997468222912,1.672676908811774,86.33531303768252,5.108808191107212,5.022633313741326,5.749511833283905,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,46.40375956093006,6.042418707663295,0.0,16.438658497394197,6.479566747277433,46.40375956093006,1.431199657232634,0.0,0.0,0.0,0.0,26.132951962628603,0.0,5.749511833283905,0.0,0.0,5.749511833283905,46.40375956093006,6.540007848339846,0.0,0.0,1.37075855617022,6.042418707663295,20.090533254965305,0.0,0.0,20.23,0.0,0.0,0.0,31.882463795912507,0.0,0.0,0.0,0.0,0.0,5.108808191107212,49.20571777433292,13.99067145376669,22.507569286974043,0.0,3.818688271604941,0.0,-0.164135802469135,-0.208348765432098,0.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,5.0,1.0,0.0,0.0,0.0,1.0,4.005799999999999,48.146800000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3-Dichlorobenzene",-3.04,-23.9867662,4.30109745,-24.2795637,2.322,0.0,-11.0218,-6.7207,-8.8712,3330.955351,103749.573617,91.99701,0.0552,7.235185185185185,7.235185185185185,0.179629629629628,-0.346296296296295,0.5285863388321961,147.00400000000002,142.97199999999998,145.969005488,42.0,0.0,0.065418685725899,-0.08428890788646,0.08428890788646,0.065418685725899,1.25,1.75,2.25,12.844545811657806,-0.091323720002032,0.6428739786966831,-2.123800958315721,0.913344931771311,-1.924121239371225,4.153669012051168,-0.403411053311497,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,5.267786838055363,5.464101615137755,3.877964473009227,2.633893419027681,1.127964473009227,1.883893419027681,0.5639822365046131,0.94194670951384,0.299848261109449,0.6316876404712061,-0.2,416.3143647971509,2.590290146509623,2.381840899625155,1.391420241566014,63.65781757393157,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.24429848812833,18.127256122989884,10.045266627482652,5.483034224680881,5.483034224680881,23.20187978046503,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,5.483034224680881,24.16967483065318,10.045266627482652,0.0,0.0,0.0,0.0,0.0,0.0,34.21494145813583,0.0,0.0,0.0,0.0,0.0,0.0,28.68491400514591,28.83901234567901,10.994814814814813,0.0,-0.359259259259258,0.0,0.0,-1.252345679012344,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,2.993400000000001,36.46200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-DDT,-7.15,-57.33251341,4.05545388,-57.97539091,1.599,0.0,-10.8328,-6.7773,-8.8051,18556.116669,583037.482859,215.073729,0.1065,8.849707105064248,8.849707105064248,0.5267792055093631,-2.868672839506172,0.5403341220433431,354.4909999999997,345.41899999999987,351.91468868800024,100.0,0.0,0.200859013336985,-0.084344126642006,0.200859013336985,0.084344126642006,0.7894736842105261,1.105263157894737,1.368421052631579,12.9028439474513,-0.089409383027681,0.6556422252820301,-2.432565874289972,0.7583744243127161,-2.353188742412518,4.391741512610159,-0.488077370525688,2.603900192118786,3.17496641071238,859.1236619891251,21.92820323027551,17.889822365046136,12.66946709513841,12.600852961085886,9.194911182523068,6.584733547569205,3.250723542051862,6.287884911869874,1.9724555912615327,2.917366773784602,1.252964473009227,2.008893419027682,-0.11,585617.153207515,7.243651626866496,6.114691573688574,3.932918957162799,149.37944719027283,0.0,0.0,0.0,3.792535935529771,0.0,0.0,0.0,0.0,0.0,0.0,82.17437428181576,35.29657781404717,11.416025183652872,16.860026134724837,12.33682700553198,58.00469945116258,0.0,0.0,0.0,9.68649362089285,0.0,69.511519272183,0.0,0.0,0.0,0.0,0.0,58.00469945116258,3.792535935529771,0.0,0.0,29.357687674289046,48.33934966130636,10.045266627482652,0.0,0.0,0.0,79.19801289307586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.34152645669455,70.14431356904902,29.511592690574165,0.0,-1.053558411018727,-1.536995464852606,-2.868672839506172,-6.141123988690124,0.0,0.0,0.0,0.142857142857142,19.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,5.0,2.0,0.0,0.0,0.0,2.0,6.495500000000002,85.03700000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-thioanisole,-2.39,-22.28917691,3.61759983,-22.65729002,2.295,0.0,-9.7892,-6.1716,-7.9804,3728.134634,105786.576223,98.842411,0.0851,7.47199074074074,7.47199074074074,0.244444444444444,-2.436484315948601,0.5179452823981441,124.20799999999994,116.14399999999998,124.034671256,42.0,0.0,0.063451778817361,-0.129601826214668,0.129601826214668,0.063451778817361,1.5,2.25,2.875,5.92844930118755e-16,-0.242500589245748,7.703719777548942e-34,-2.243721808855647,3.0814879110195774e-33,-2.125837088038267,-2.923946841568701e-33,-0.857180836340177,2.172226073828985,3.401914583313318,394.3706069520281,12.671208396324303,11.908248290463863,4.724744871391589,7.148553027005267,5.908248290463863,2.724744871391589,1.056186217847897,1.668558653543692,0.579124145231931,0.987372435695794,0.289562072615965,0.493686217847897,-0.43,2020.170248660956,1.347874302515954,2.775326714312362,1.27017546560623,65.15921926060133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,18.127256122989884,18.26876151644305,9.007759144028435,6.853792780851101,10.96606844936176,11.761884949391115,0.0,0.0,0.0,4.895483475517775,6.183924101116458,30.21209353831648,0.0,0.0,0.0,0.0,0.0,11.761884949391115,6.183924101116458,0.0,0.0,10.96606844936176,35.107577013834245,0.0,0.0,0.0,0.0,36.39601763943293,0.0,0.0,4.895483475517775,11.761884949391115,0.0,0.0,0.0,0.0,0.0,10.96606844936176,57.995056689342405,0.292685185185185,-0.244444444444444,0.0,0.0,0.0,-2.523479780801207,-2.436484315948601,0.0,0.0,0.142857142857142,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,2.408500000000001,38.22300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 13,-4.207,-68.7845906270019,2.301215574554455,-69.6052850892263,7.353840017769372,0.0,-10.24922526794182,-7.947998981605329,-9.09862592600547,16448.12583365987,390730.5898083855,197.1354920911148,0.431630774326589,14.1430208202108,14.1430208202108,0.225648148148148,-5.641896967120186,0.8724723645867021,322.2899999999998,309.18600000000004,322.1041456960004,120.0,0.0,0.418109783942278,-0.318191672464713,0.418109783942278,0.318191672464713,1.521739130434782,2.347826086956522,3.043478260869565,12.198577495509044,-0.248285121823909,0.160766771441389,-2.487524960212538,0.4192,-2.516308399033801,2.514172421177521,-1.033212690249172,2.767218354434449,2.7138667202834883,1275.7842421341688,27.91976706183824,23.83099609149138,10.830996091491375,16.04645351411098,12.23074562999554,5.783532034495583,4.16676601545095,4.16676601545095,2.784623159206512,2.784623159206512,1.900865427767025,1.900865427767025,-2.64,18700767.55384396,6.103289449437972,5.219467455621301,2.494779750164365,148.03717000296157,10.209723084138854,5.817862777835028,7.229704856163229,0.0,5.9071797293515065,6.176298517443475,4.794537184071822,9.967957041894415,13.17124514302446,0.0,0.0,31.831040357581244,29.329751339340923,22.29732348275844,35.826727079467126,23.23029155970512,0.0,9.967957041894415,0.0,19.88008275203484,16.706582768454798,41.12098231204709,0.0,0.0,10.209723084138854,30.49435697337808,0.0,0.0,22.371996455561867,6.176298517443475,6.851892117295679,44.91636295365262,24.30015133380465,1.4118420783282,0.0,0.0,58.120000000000005,96.0380296613914,17.96578232709628,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,9.967957041894415,17.86094475237084,143.403375207336,0.0,19.677501062925167,-0.551881613756613,-6.690121462165112,-4.607311980347695,-4.028349211598218,-6.751087857982703,-11.118790811077522,0.0,0.266666666666666,23.0,1.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,1.0,8.0,3.0,0.0,0.0,0.0,3.0,3.527520000000001,78.84620000000002,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hexane ,-3.84,-19.993974275804906,13.052439102776155,-20.29853196773672,0.013976885213641,0.0,-11.32118120715766,1.731282973707791,-4.794949116724935,2539.136395362744,52277.7243144304,75.00380442331623,0.0,7.389583333333333,7.389583333333333,3.602508503401361,-3.913541666666668,0.462954281319968,86.17799999999993,72.06599999999999,86.109550448,38.0,0.0,0.026642708728564,-0.065382384598123,0.065382384598123,0.026642708728564,1.333333333333333,1.833333333333333,2.166666666666666,-0.136714416386673,-0.249362996837094,-0.80427550292557,-2.658156267561865,-0.7577851062625761,-2.506720973266605,-0.425808488096164,-1.165177551156896,2.123974153271652,6.082753304270883,318.84086807980646,17.0,17.0,3.0,8.25,8.25,1.25,0.5,0.5,0.1875,0.1875,0.0625,0.0625,0.0,4286.179841302193,0.415512465373961,5.0,4.0,60.23354860216201,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.19548383990888,0.0,19.19061978638308,0.0,19.19061978638308,0.0,0.0,0.0,0.0,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.386103626292,0.0,0.0,0.0,0.0,0.0,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.11126700680272,0.0,0.0,0.0,0.0,0.0,0.0,-15.406250000000004,-7.205017006802723,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,2.5866,29.81599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-methyl nicotinate,-0.46,-29.612107005118844,2.457466482707049,-30.001292066612063,2.698525633431643,0.0,-10.40316133579567,-7.945720203312776,-9.174417257834474,3543.489399001881,84018.40473735912,92.65199586870584,0.210310703184928,11.35870984504913,11.35870984504913,0.6338577097505671,-3.002192578420258,0.538889582808721,137.13800000000006,130.082,137.047678464,52.0,0.0,0.338921629256458,-0.46537692981558,0.46537692981558,0.338921629256458,2.0,2.9,3.7,11.672550873021525,-0.243083799395788,-7.946534410823696e-17,-2.217699029510057,0.005193906737892,-2.275170189891283,1.54094887966032,-0.9463971786453852,2.108807377996291,3.235463428322699,470.2705060165399,13.378315177510853,11.763710176427685,4.763710176427685,7.631716274599661,5.809586031195753,2.309586031195752,1.3499297478061991,1.3499297478061991,0.763830345394054,0.763830345394054,0.377910717387213,0.377910717387213,-1.38,2964.983173462785,2.051422664727745,2.9608875695574923,1.312840333432958,68.49079615996203,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.983978520947208,4.794537184071822,0.0,0.0,0.0,12.08483741532659,12.345790421629522,22.19671384377112,19.126710031063407,5.969305287951849,0.0,4.983978520947208,0.0,0.0,7.037952458882589,29.994079328653108,0.0,0.0,0.0,0.0,0.0,0.0,17.991236267781645,4.736862953800049,0.0,19.95329856896036,24.43062783695612,0.0,0.0,0.0,39.19,43.00133707548754,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.720841474747257,9.59530989319154,53.13792198129252,0.0,14.58505716175359,0.0,-0.7341435185185181,-1.4296296296296291,-1.414127928949356,-1.392885487528344,0.0,-3.002192578420258,0.142857142857142,10.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,0.8681999999999991,35.5765,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Di(2-ethylhexyl)-phthalate,-6.96,-87.11029837928963,3.457316100520453,-88.29400961746896,6.192400153600867,0.0,-11.263492618766982,-7.806151592608708,-9.534822105687844,36848.91765895045,819033.4006704836,289.6515413162722,0.200905168802574,13.912311530149,13.912311530149,1.67632819471871,-5.324136964659413,0.343308356299469,390.56399999999945,352.26000000000016,390.2770096960011,158.0,0.0,0.338516128635064,-0.461782906804883,0.461782906804883,0.338516128635064,0.928571428571428,1.392857142857142,1.7857142857142851,-3.0920027872540433e-16,-0.249292503001623,-2.055778381647404e-16,-2.721545092870314,-1.125989607986614e-16,-2.657464903141687,-3.804782742196913e-17,-1.157164496476358,3.073151760819136,4.552667333846432,1889.923805099737,54.0330157158901,51.63299316185545,13.632993161855453,28.154371643918694,25.72474487139159,6.724744871391589,3.983163247594392,3.983163247594392,2.337329914261059,2.337329914261059,1.267570138670444,1.267570138670444,-1.839999999999999,1288915261721.3752,4.022817239942538,14.19947922081137,8.450621957950466,223.939374844114,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,77.72995529248558,36.618602588711504,41.122756685106616,35.21094191858833,71.15162541021215,11.9386105759037,0.0,0.0,11.787915370726155,78.39096767981775,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,11.787915370726155,151.1957701658236,24.16967483065318,0.0,0.0,0.0,52.60000000000001,150.53204192632737,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,52.0888251344684,312.26957056861585,0.0,27.824623060298,0.0,-4.453054987490866,-16.481301228048228,-7.263224534816175,-39.444519491789,-28.118760053436297,0.0,0.6666666666666661,28.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,18.0,0.0,0.0,0.0,1.0,6.433000000000007,113.61900000000009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Ethyl pyridine,0.51,-22.49075216,3.29681653,-22.87152814,2.038,0.0,-9.9633,-6.6665,-8.3149,3015.161734,70433.867444,86.239488,0.1034,7.425115740740741,7.425115740740741,0.6249149659863941,-3.057317649281936,0.531336298016408,107.15599999999996,98.084,107.073499288,42.0,0.0,0.083990402306308,-0.261327426015738,0.261327426015738,0.083990402306308,2.0,3.0,3.875,2.825731847151325e-16,-0.247479860122316,-1.240493648682531e-16,-2.399901490982568,-2.119158500656724e-16,-2.342073516709196,-1.998110150348534e-16,-1.052685467146429,2.180963682694097,3.538910959398174,449.63808319537793,13.593858127134675,12.947213595499958,3.9472135954999583,7.497906125614376,6.447213595499958,1.947213595499957,1.072213595499957,1.072213595499957,0.5854101966249681,0.5854101966249681,0.289405948031231,0.289405948031231,-0.8500000000000001,2881.0530248389023,1.036838750491234,2.455694606496293,1.059403087580996,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,12.894310824958977,18.45776231665597,18.72061598651432,5.483034224680881,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.22481701862506,0.0,29.994079328653108,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,6.372924901329379,0.0,24.88264711767612,24.30015133380465,0.0,0.0,0.0,12.89,43.21889634727816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,65.12295020786092,0.0,3.307893518518518,0.0,-0.802314814814814,0.0,-2.096905706727134,-3.640972222222222,-3.057317649281936,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.644,33.614999999999995,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Biphenyl,-4.345,-30.76866253,3.86425295,-31.38095421,0.0,0.0,-10.455,-6.5908,-8.5229,6426.354108,160797.147341,130.28603,0.0839,7.852286470143613,7.852286470143613,0.399999999999999,-0.6223970143613,0.590501888021377,154.21200000000007,144.13199999999998,154.07825032,58.0,0.0,0.062923838921199,-0.062225394893666,0.062923838921199,0.062225394893666,0.583333333333333,0.916666666666666,1.25,10.568040857144192,-0.093535507127766,0.349365941642444,-2.252134124805958,0.429413332096843,-2.046573573240973,2.265215751510093,-0.435916274114655,2.499719362818697,3.026914071477952,669.959813936206,16.92820323027551,16.0,6.0,10.106836025229594,8.25,3.25,2.0,2.0,1.25,1.25,0.75,0.75,-1.5599999999999992,54493.88210944759,2.023927378035198,3.2249464015776432,1.373935940448238,86.53820232723908,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,11.126902983393991,0.0,13.7075855617022,13.7075855617022,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,11.126902983393991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,11.126902983393991,0.0,0.0,71.55109006002695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,76.92814730830605,0.0,0.0,0.0,-0.799999999999999,0.0,-6.128147308306038,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,3.353600000000002,51.87800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',4,4',6,6'-PCB",-8.71,-55.0743781,4.07002909,-55.61157561,0.0,0.0,-11.3125,-7.2425,-9.2775,16599.770115,561372.598191,204.225341,0.1636,7.813787932868621,7.813787932868621,0.03111111111111,-0.326038989669941,0.5010592048292071,360.882,356.85,357.8444162080001,94.0,0.0,0.065443391241334,-0.084232554742203,0.084232554742203,0.065443391241334,0.555555555555555,0.777777777777777,1.0,35.49454743694389,-0.083670429556661,1.483177293270798,-2.198560308939099,1.7816921212199732,-1.962518558978113,6.258701292641468,-0.320749758034383,2.499719362818697,3.026914071477951,679.6693198807527,16.928203230275514,12.267786838055365,12.80336051416609,10.106836025229592,6.383893419027681,6.651680257083045,3.133893419027681,5.401680257083046,2.005928946018454,3.517786838055364,1.329598448404391,3.131652488070315,0.179999999999999,54493.88210944759,9.986500650273472,5.6636735958285005,2.848294789182885,139.92797668752223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,24.16967483065318,21.172169610876644,25.573567479646183,5.483034224680881,69.60563934139509,0.0,0.0,0.0,0.0,0.0,54.305474713101134,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,5.483034224680881,24.16967483065318,30.13579988244796,11.126902983393991,0.0,0.0,0.0,0.0,0.0,65.43237769649512,0.0,0.0,0.0,0.0,0.0,0.0,75.08867356607595,31.255151731474484,35.964935332157545,0.0,-1.187042216063376,-0.062222222222221,0.0,-1.304155958679766,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,2.0,7.274000000000001,81.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Altretamine,-3.364,-46.09597387987891,4.244397930228017,-46.70212190370286,0.036929830699239,0.0,-9.819752506046456,-5.57534548911638,-7.697598997581418,9977.4218323818,217327.76845745373,151.24538404978625,0.085149498790708,7.4563671579743005,7.4563671579743005,0.413582766439908,-3.544907407407407,0.703380443433393,210.28500000000017,192.141,210.159294576,84.0,0.0,0.230939244214648,-0.346747700863758,0.346747700863758,0.230939244214648,0.6666666666666661,0.9333333333333332,1.133333333333333,6.9554823129203855e-16,-0.247106228048704,-2.1240391619206871e-16,-2.499105549158781,-1.555719627251159e-16,-2.592528290630092,2.208055755708503e-16,-0.9522820214264932,2.354697151870438,4.155489273099017,662.9475787918849,26.5854219586974,25.183281572999743,7.183281572999748,14.181540550352056,12.354101966249686,3.354101966249685,2.241640786499875,2.241640786499875,1.2,1.2,0.6433281572999741,0.6433281572999741,-1.59,1311698.1766323391,2.093324074150093,4.2883675352311,2.677870231483721,115.84896976234684,14.699729192551434,0.0,0.0,17.845017842959482,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,0.0,66.52861541275747,0.0,24.67365401106396,17.845017842959482,0.0,14.951935562841626,0.0,0.0,56.5546905942449,0.0,0.0,0.0,14.699729192551434,17.845017842959482,0.0,0.0,56.80689696453509,0.0,0.0,24.67365401106396,0.0,0.0,0.0,0.0,48.39000000000001,74.39970843720438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.951935562841626,24.67365401106396,134.2146088435374,0.0,8.785391156462588,0.0,0.0,-4.230555555555554,0.0,0.0,-21.26944444444445,0.0,0.6666666666666661,15.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,0.0,6.0,9.0,0.0,0.0,0.0,1.0,0.0696,62.80800000000004,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dimethyl-2-pentanol ",-0.92,-27.22970615068364,11.925814652730663,-27.58736201240713,2.118611271960604,0.0,-10.85678939277587,1.069012226226164,-4.893938583274853,3793.276074150319,78972.40107429199,90.9480005696247,0.0,7.802083333333334,7.802083333333334,3.698124999999999,-4.338541666666667,0.5829747349344331,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210826359724887,-0.390461436141855,0.390461436141855,0.210826359724887,2.0,2.75,3.125,-1.525565472566334e-15,-0.24846908158688,-3.911870093423314e-16,-2.7199802055876763,-0.062580924664472,-2.684973685374044,-8.531027727041998e-16,-1.159838726133682,2.20525591390615,7.144396771650705,419.0072844499773,20.207106781186543,19.908248290463863,3.908248290463863,10.06066017177982,9.612372435695796,1.7041241452319311,1.181186217847897,1.181186217847897,0.301031036307982,0.301031036307982,0.176031036307982,0.176031036307982,-0.04,22017.275044439008,0.731455280506015,2.492201093530749,5.959999999999999,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,25.970666821283817,20.561378342553297,5.601050810983688,25.67018653366051,0.0,1.431199657232634,0.0,5.893957685363079,39.38154418149578,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,5.893957685363079,54.34187171306544,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,117.2266666666667,0.0,0.0,3.698124999999999,-4.196875,-4.211458333333335,0.0,-4.338541666666667,-15.92791666666667,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.8034,35.75279999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cycloheptyl-5-spirobarbituric acid,-3.168,-46.6923726835231,3.457068401886959,-47.23722137600348,1.896436416862683,0.0,-11.39734371942507,-7.940279749343953,-9.668859498372774,8210.990194263273,184778.72713135305,134.54887490146717,0.138847811175597,12.778681972789114,12.778681972789114,0.840592403628117,-4.377314814814817,0.5775448541972771,210.2330000000001,196.12099999999995,210.100442308,82.0,0.0,0.327631871288651,-0.27682271781423,0.327631871288651,0.27682271781423,1.0,1.466666666666666,1.933333333333333,9.839607454820596,-0.191890886020948,-3.151455134474079e-17,-2.6376759400426053,6.556733707751225e-17,-2.802527024255276,1.114075782774531e-16,-1.104799790382662,2.569643729924475,3.192254381440418,743.4643352541719,23.386751345948127,21.119172062391502,7.119172062391506,12.547434948471087,10.651226817695628,3.7567996266957113,2.616486112402,2.616486112402,1.72347399918291,1.72347399918291,1.015533624725683,1.015533624725683,-1.39,527059.6254448091,2.643946011402607,3.639736905613606,1.6190827270331032,107.38205868451396,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,25.49169960531752,12.74584980265876,16.44910267404264,0.0,33.6563983829145,17.845473971041084,0.0,10.619626706576751,5.41499046939678,38.23754940797628,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,54.68665208201895,0.0,2.823684156656401,0.0,0.0,75.27,72.11764055499088,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.27278683069904,109.92191956412196,0.0,37.269331616906015,-1.681184807256236,-4.331736111111111,-4.792129629629629,-1.992023337112622,-25.64417729591837,0.0,0.0,0.7000000000000001,15.0,2.0,5.0,1.0,1.0,2.0,0.0,0.0,0.0,3.0,2.0,5.0,0.0,1.0,1.0,2.0,2.0,0.6929999999999991,51.81640000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Fructose,0.64,-43.39142310796363,10.259618718064331,-43.695375956187945,3.895644356319125,0.0,-11.06700372193879,-0.8073856111252181,-5.937152908361451,4711.427167034739,100544.3828203785,98.04434445029824,4.6594123253154713e-05,7.939166666666667,7.939166666666667,3.604321853741496,-3.79,0.305586570894944,180.1560000000001,168.05999999999997,180.063388104,72.0,0.0,0.218609443919343,-0.393566282411915,0.393566282411915,0.218609443919343,1.583333333333333,2.583333333333333,3.166666666666666,3.266525890098105e-16,-0.167139647899574,-2.460100209568515e-16,-2.5348298349518,1.3013787984311585e-17,-2.75895830894426,-3.8205549817632315e-17,-1.040547333428942,2.725863404046837,3.86128626499553,478.9546635134157,19.242640687119284,17.44948974278318,5.449489742783179,10.760407640085656,8.220110468942837,2.678869016623521,1.910140277340888,1.910140277340888,1.18423680533711,1.18423680533711,0.6233684026685551,0.6233684026685551,-0.24,82585.48355240701,2.411787232595313,3.249570651732814,1.326676869707172,85.93584172942023,30.280903909336107,18.24005408084997,0.0,12.943109438733767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.71328037902412,39.87621380252767,0.0,7.155998286163171,0.0,0.0,24.02716523342056,13.117970485832576,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.84517496095239,4.736862953800049,0.0,9.59530989319154,0.0,0.0,0.0,0.0,110.38,37.14513571925313,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.280903909336107,16.751308179354712,92.21439200680273,0.0,0.0,18.783252551020407,0.0,-3.763958333333333,0.0,-11.347083333333334,-7.386602891156466,0.0,1.0,12.0,5.0,6.0,0.0,1.0,1.0,0.0,0.0,0.0,6.0,5.0,6.0,7.0,0.0,1.0,1.0,1.0,-3.219799999999999,36.008,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,5-Dimethylphenol",-1.4,-26.30284214,4.38718147,-26.72331699,1.979,0.0,-10.1616,-5.7744,-7.968,3685.921337,86839.382231,95.220595,0.0397,7.634490740740741,7.634490740740741,0.7840277777777771,-2.907592592592593,0.557704395970665,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.293092570730363,-0.5079461480132891,0.5079461480132891,0.293092570730363,1.444444444444444,2.111111111111111,2.555555555555555,1.0035955119531372e-15,-0.245934964237563,-1.544014485728328e-16,-2.337222923198008,-4.375413568350464e-20,-2.193321707085111,5.3525557194386413e-17,-0.947340167375872,2.118080410084373,3.878439961436333,458.71694563832,15.1712083963243,14.408248290463863,4.408248290463863,8.424756148408916,7.112372435695795,2.204124145231931,1.4541241452319311,1.4541241452319311,0.727062072615965,0.727062072615965,0.445812072615965,0.445812072615965,-0.98,6049.2376512009705,1.217135751249382,2.094917408045428,1.4567376919048352,69.09189636029159,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.042418707663295,36.91552463331194,8.224551337021321,4.11227566851066,17.44563519663919,0.0,1.431199657232634,0.0,0.0,13.70378423459136,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,13.70378423459136,23.46372998892597,18.127256122989884,0.0,0.0,0.0,20.23,48.70745517425914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,72.85462962962963,0.0,0.0,3.994074074074073,-1.672453703703702,-0.7840277777777771,-2.577037037037036,0.0,-5.815185185185184,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,2.009039999999999,37.5808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Barban,-4.37,-48.28388097718426,4.007081793388594,-48.90822820265738,1.592098829886321,0.0,-10.721175477229782,-6.71413441559246,-8.717659190932103,10610.973915399853,294085.80766478146,160.38136352782016,0.078511761593727,11.859412792894934,11.859412792894934,0.177703136810279,-3.021867795729404,0.6533118700090951,258.104,249.03199999999995,257.001033888,84.0,0.0,0.412085219634549,-0.436125076226059,0.436125076226059,0.412085219634549,1.6875,2.5,3.25,12.710680249779356,-0.165732839231479,0.352307064943652,-2.284465194847985,0.571647416674491,-2.375085193767176,2.920904750075007,-0.7474593346004971,2.479009787201656,3.187769005759348,740.5260895118939,19.74012249707665,16.519639122446137,9.031497014483048,11.177027013237732,8.134764099704938,4.443479450223434,2.088915215782209,2.6558619252960503,1.083502853787363,1.366976208544283,0.60009560295004,0.7840899930649261,-1.369999999999999,106473.47036031114,4.867529525308086,6.995164506820576,4.921948556645518,116.38959218400991,4.736862953800049,0.0,7.97082732124449,0.0,0.0,6.093240070938415,5.309813353288376,4.794537184071822,0.0,11.600939890232516,29.4842272356071,18.127256122989884,10.710019588424888,16.79817517273547,21.909310665561826,34.98250612608701,0.0,0.0,0.0,0.0,17.700905319578375,29.192308144394502,0.0,11.840868637711289,5.309813353288376,10.481923458755384,0.0,23.20187978046503,18.484332037228413,4.736862953800049,11.840868637711289,10.96606844936176,24.16967483065318,6.434475392069527,0.0,0.0,38.33,53.36402645630648,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,11.840868637711289,0.0,4.736862953800049,35.579790308155,70.7386158803757,10.776318101534685,11.859412792894934,-0.7478996661540841,-0.7847847948335701,0.7265169249730641,-2.9533771397103363,-1.704045414462081,-3.021867795729404,0.0,0.181818181818181,16.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,5.0,2.0,0.0,0.0,0.0,1.0,3.130700000000001,64.91870000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Chloroacetanilide,-2.843,-32.77408841,3.72771016,-33.21697068,6.355,0.0,-10.4678,-6.7401,-8.604,5224.289439,138104.175584,113.47672,0.0826,11.430800264550264,11.430800264550264,0.162623456790123,-3.120389857331822,0.68694436485137,169.61100000000005,161.54699999999997,169.029441556,58.0,0.0,0.220747415847652,-0.326337337762182,0.326337337762182,0.220747415847652,1.727272727272727,2.363636363636363,2.909090909090909,11.17102025890648,-0.243482592503962,0.012690491265797,-2.306000765746158,0.130062758222594,-2.36892089558337,2.357630711612159,-0.92579688685783,2.3149387838587883,3.4860797721232992,513.5260751826136,15.118802153517008,13.233426358973048,5.989355304991503,8.496793685588862,6.537533572736463,2.96828445024573,1.579544997538064,1.957509470547292,0.7946431618985441,0.983625398403158,0.448094203897401,0.542585322149708,-1.02,8079.136355667172,2.489452475312453,3.39416330920392,2.596795781586464,81.47375849240449,5.309813353288376,0.0,1.4118420783282,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,11.600939890232516,24.16967483065318,21.674187374231227,5.483034224680881,15.801689155591562,23.195505894267583,0.0,0.0,0.0,6.851892117295679,5.309813353288376,29.192308144394502,0.0,0.0,5.309813353288376,5.687386274683562,0.0,11.600939890232516,5.9071797293515065,4.794537184071822,0.0,16.447202010487217,24.16967483065318,6.434475392069527,0.0,0.0,29.1,47.63876626572525,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,22.608091861752253,57.97220516292937,5.543575378453849,11.430800264550264,-0.626991370622323,-0.749513888888888,-1.629053287981858,-2.792854623330813,0.0,-3.120389857331822,0.0,0.125,11.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,2.0,0.0,0.0,0.0,1.0,2.2984,45.75570000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',3,4,5,5',6-PCB",-8.94,-59.10985351,3.2867404,-59.63013122,2.159,0.0,-11.0019,-7.7152,-9.3585,18858.474177,652471.979583,217.152288,0.2174,8.042950365331318,8.042950365331318,0.035308641975309,-0.376093544413649,0.33973606315098,395.32700000000006,392.3030000000001,391.80544385600007,100.0,0.0,0.080891680738642,-0.084319587938198,0.084319587938198,0.080891680738642,0.684210526315789,1.157894736842105,1.684210526315789,35.494595485050574,-0.088899524111962,1.514564559815065,-2.196978547483179,1.890074378050328,-1.963748719639193,6.288932941301609,-0.370917134068601,2.499719362818697,3.026914071477952,678.7727229285131,16.928203230275514,11.645751311064588,13.937253933193771,10.10683602522959,6.072875655532295,7.218626966596886,3.322875655532294,5.968626966596887,2.19603164800175,4.945237801148109,1.3647525013793351,3.022828932709434,0.469999999999999,54493.88210944759,12.057952347038864,6.071664934514076,2.9133054618232093,148.82627241423612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,81.2065792316276,18.127256122989884,21.172169610876644,29.22544223721729,4.11227566851066,81.2065792316276,0.0,0.0,0.0,0.0,0.0,53.28568931917916,0.0,11.126902983393991,0.0,0.0,0.0,81.2065792316276,0.0,0.0,0.0,4.11227566851066,18.127256122989884,35.158433196189286,11.126902983393991,0.0,0.0,0.0,0.0,0.0,64.41259230257315,0.0,0.0,0.0,0.0,0.0,0.0,85.31885490013825,23.487590388007057,42.16577723887909,0.0,-0.813555576551604,-0.003456790123455,0.0,-1.058577482433301,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,7.0,1.0,0.0,0.0,0.0,2.0,7.9274,86.94800000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2-Dimethylbutane",-3.55,-19.99759941,13.28821345,-20.30426386,0.046,0.0,-11.2628,2.0254,-4.6187000000000005,2533.867411,52249.723281,74.917173,0.0,7.473958333333334,7.473958333333334,3.745833333333335,-4.036458333333334,0.424482055866679,86.17799999999993,72.06599999999999,86.109550448,38.0,0.0,0.0269079865523,-0.064883360838488,0.064883360838488,0.0269079865523,1.666666666666666,2.333333333333333,2.5,-2.368777024124035e-15,-0.249674156158974,-0.012271362438065,-2.7234021003166253,-3.640619724883439e-16,-2.605733563703889,-6.816158891484016e-16,-1.170070404595039,1.893369963821466,6.8316700156940975,309.7822180538448,17.0,17.0,3.0,8.25,8.25,1.25,0.875,0.875,0.1875,0.1875,0.0,0.0,0.0,3241.44937806235,0.415512465373961,1.632653061224489,4.0,60.23354860216201,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.7804933705121,5.41499046939678,19.19061978638308,0.0,19.19061978638308,0.0,0.0,0.0,5.41499046939678,33.7804933705121,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,52.97111315689522,0.0,0.0,0.0,0.0,0.0,39.19548383990888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.92916666666665,0.0,0.0,0.0,-4.036458333333334,0.0,0.0,-3.984375,-15.408333333333337,0.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.442500000000001,29.74599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-N-Methylaniline ,-1.28,-22.48504304,3.68984342,-22.88084807,2.754,0.0,-9.4116,-5.7218,-7.5667,3104.705666,72856.691239,88.660245,0.0667,7.461574074074074,7.461574074074074,0.048425925925925,-2.894817649281934,0.575903193973561,107.15599999999992,98.08399999999996,107.073499288,42.0,0.0,0.159700175795857,-0.38812206935387,0.38812206935387,0.159700175795857,1.625,2.375,3.0,-1.291156433328889e-15,-0.2440063954785,-1.9386256584585e-16,-2.382711037499676,-1.284323573818533e-16,-2.421281055238591,-5.971271632383926e-17,-0.911736844929516,2.222547937571386,3.553295035847345,422.6331956932144,13.54145188432738,12.947213595499958,3.9472135954999583,7.586110083065902,6.394427190999916,1.947213595499957,1.085410196624968,1.085410196624968,0.598606797749978,0.598606797749978,0.299303398874989,0.299303398874989,-0.98,3222.69450947851,0.9912999200437652,2.358604859422515,0.997109257083298,62.0489985512503,5.309813353288376,0.0,1.4118420783282,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,12.08483741532659,16.775488843476467,6.853792780851101,12.37791052768996,5.687386274683562,0.0,0.0,0.0,0.0,12.28564025357062,30.21209353831648,0.0,0.0,5.309813353288376,5.687386274683562,0.0,0.0,6.975826900282246,0.0,0.0,10.96606844936176,30.21209353831648,1.4118420783282,0.0,0.0,12.03,42.87530671328228,0.0,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,12.37791052768996,65.21366780045352,0.0,0.0,-0.048425925925925,-0.656481481481481,0.0,-3.363942743764172,0.0,-2.894817649281934,0.0,0.142857142857142,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.7283,35.98870000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Pentadiene ",-2.09,-14.712378011951376,5.143656224526054,-14.993224438265504,0.378584343445276,0.0,-10.774867954946892,-5.631249027775837,-8.203049703351905,1512.1701348497068,34388.84320332647,61.84821396414645,0.017240369455508,7.094907407407407,7.094907407407407,1.018981481481481,-2.696759259259259,0.432312892289726,68.11899999999999,60.05499999999999,68.062600256,28.0,0.0,0.057290896972664,-0.102770943225653,0.102770943225653,0.057290896972664,2.0,2.6,3.0,-0.078386815976864,-0.167226080746671,-0.641418562045554,-2.303317619436995,-0.589260416439853,-2.145115874262802,-0.234260300775635,-0.781207446512816,2.005865533824126,5.232320807153039,227.7079514966232,10.809401076758505,10.5,2.5,5.708118550994048,5.0,1.0,0.375,0.375,0.125,0.125,0.03125,0.03125,-0.52,379.10858589275983,0.411673323701878,3.480000000000001,3.480000000000002,44.05957742239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.062077924003734,12.104143492071133,6.372924901329379,2.74151711234044,8.224551337021321,10.96606844936176,0.0,0.0,0.0,0.0,6.372924901329379,0.0,25.16622141607487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.338993350691137,25.16622141607487,0.0,0.0,0.0,0.0,31.53914631740425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,54.76990740740741,0.0,0.0,0.0,0.0,0.0,-2.037962962962962,-2.696759259259259,-2.118518518518518,0.0,0.2,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.7485,25.01099999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hydrocortisone 21-acetate,-4.88,-90.04015327311768,2.703513961790626,-91.09380695162686,6.919533910698756,0.0,-10.45364512887805,-7.750094390910354,-9.101867918242586,33044.86706314559,748849.6337894915,269.08159564417315,0.346529811198419,14.690896028457804,14.690896028457804,2.396826896761909,-5.860329231229533,0.700523428217895,404.5029999999996,372.2470000000002,404.2198887440009,160.0,0.0,0.302565672487425,-0.457741927068125,0.457741927068125,0.302565672487425,1.448275862068965,2.344827586206896,3.068965517241379,5.504569787126213e-16,-0.245986611445315,-1.0931855510978868e-16,-2.940388315201716,-4.81363458872764e-17,-2.918674414916459,4.0746529036499883e-17,-1.133762578988397,3.156075013390129,2.653139017538618,1997.893197329307,49.00807168950777,45.94948974278318,13.94948974278318,26.341240575610826,23.495365597551245,7.678869016623521,6.160140277340888,6.160140277340888,4.515465544619742,4.515465544619742,3.149356917541801,3.149356917541801,-1.53,422837184937.1747,4.932005248993023,6.7413243284082665,2.857979914604992,216.3740254539084,14.954479336014472,5.601050810983688,12.342230189281228,8.645644260830208,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,19.276888764660622,67.38648467949785,54.2795299484476,11.563052251630868,70.4608475733366,17.535795180681728,2.862399314465268,0.0,28.511853994882795,76.84721949912635,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,48.85586495821138,19.120474506015512,28.511853994882795,106.28890734629915,11.625176276104837,0.0,0.0,0.0,100.90000000000002,141.079030193712,22.608162889236784,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.954479336014472,35.76060466255056,283.71506819462667,0.0,40.49915881749118,8.374019984511506,-19.46603457056056,-26.217254595333287,-2.396826896761909,-42.52517642912776,-19.649621171512536,0.0,0.7826086956521741,29.0,2.0,6.0,4.0,0.0,4.0,0.0,0.0,0.0,6.0,2.0,6.0,8.0,3.0,0.0,3.0,4.0,2.3524000000000003,104.68960000000006,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-DNOC,-1.456,-44.06496029,2.19820906,-44.48585915,8.081,0.0,-11.5235,-9.3252,-10.4244,5473.300204,128517.45321,112.06034,0.4409,10.82150604686319,10.82150604686319,1.151018518518518,-3.156064814814815,0.572065416994012,198.13400000000004,192.086,198.027671292,74.0,0.0,0.317346995183123,-0.501901982697743,0.501901982697743,0.317346995183123,1.5,2.214285714285714,2.6428571428571432,13.916328013292077,-0.243460425848037,0.5083305048279451,-2.246781698292641,0.609072576988937,-2.145060033267963,3.366113190821174,-0.9455765824464952,2.239893186537279,4.028665979681782,600.5943732097868,15.825908934703554,12.435668643319232,6.435668643319231,9.034798488049644,6.039882774535974,3.131634484072111,2.165557310901987,2.165557310901987,1.287491824802802,1.287491824802802,0.713578120080519,0.713578120080519,-2.179999999999999,11770.6386952534,4.3576926768621504,3.285752423851937,1.604497946283272,86.41302369022328,5.108808191107212,0.0,5.749511833283905,0.0,7.118585931916196,5.687386274683562,20.228636537531145,0.0,0.0,0.0,0.0,6.851892117295679,15.718145867870948,18.63055791763908,21.809223069593653,11.374772549367124,1.431199657232634,0.0,0.0,6.851892117295679,0.0,37.87692544455473,0.0,5.749511833283905,0.0,11.374772549367124,5.749511833283905,0.0,16.38662994597519,0.0,27.080528654826825,12.417244272548094,12.08483741532659,0.0,0.0,0.0,106.51000000000002,51.47108750460564,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,8.284992438083735,42.91139314058957,0.0,19.05610355253212,25.43574404761905,-3.820046296296295,-1.17074074074074,-2.5063888888888872,0.0,-3.156064814814815,0.0,0.142857142857142,14.0,1.0,7.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,1.0,7.0,4.0,0.0,0.0,0.0,1.0,1.51702,46.152600000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Lorazepam,-3.604,-60.33458958592121,2.7698350906529203,-61.11944709205777,5.285707498938523,0.0,-10.64489168446028,-7.875060131040509,-9.259975907750396,17103.449796929548,469723.88931160537,206.22011752113065,0.284585810773129,12.631445158310235,12.631445158310235,0.039969923154447,-3.149369134227765,0.8476978945833681,321.16299999999984,311.083,320.0119329200003,106.0,0.0,0.275713568907953,-0.364132077823025,0.364132077823025,0.275713568907953,1.333333333333333,2.1428571428571432,2.952380952380952,12.864942517649276,-0.092695555833501,0.6492482793388991,-2.287905748199343,0.8185942466012911,-2.477504927436307,3.593049774950507,-0.85978762646423,2.8251508242195813,2.618866331569,1162.6015598268225,23.574467600217485,19.966852717946097,11.478710609983006,14.295323281850989,10.286101840436828,6.186568900491461,3.7840899950761298,4.540018941094584,2.48719074081992,2.959646332081454,1.6279114680604172,1.953642535553763,-1.879999999999999,4262248.545483598,6.482239874174768,5.483862253091111,2.6540649291266583,144.77939738273653,10.418621544395588,0.0,1.4118420783282,7.635152467169188,5.9071797293515065,0.0,4.794537184071822,4.992404732635669,0.0,0.0,41.32913590345492,24.16967483065318,21.172169610876644,22.36513972681602,22.281255902868992,40.5081307872708,1.431199657232634,0.0,4.992404732635669,6.203952809936554,5.309813353288376,63.4691005645197,0.0,0.0,5.309813353288376,5.687386274683562,0.0,23.20187978046503,24.36282539039861,4.794537184071822,0.0,22.09297143275575,47.28933568627873,11.457108705810851,0.0,0.0,61.690000000000005,86.97930438126204,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,10.101212923742882,37.01098996538763,79.34232932396209,12.105616085425938,16.313577937347777,2.906474893969933,-2.532039399092969,-1.578397161333669,-5.102636990495785,-3.149369134227765,0.0,0.0,0.066666666666666,21.0,2.0,4.0,0.0,1.0,1.0,2.0,0.0,2.0,3.0,2.0,6.0,2.0,0.0,0.0,0.0,3.0,3.101300000000001,83.17950000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Chlorophenol,-0.7,-24.01519731,4.23139192,-24.32729656,4.445,0.0,-10.6233,-6.3919,-8.5076,2829.941149,78813.817113,84.377451,0.0462,7.27337962962963,7.27337962962963,0.274768518518518,-0.463518518518518,0.5671077548351331,128.55799999999996,123.518,128.00289246,42.0,0.0,0.293093381501596,-0.5079113889979311,0.5079113889979311,0.293093381501596,1.75,2.625,3.375,11.25578988753708,-0.091324216686151,0.516812341838894,-2.159988928661453,0.6376356533091271,-1.9487891160881192,2.773721442693971,-0.7507838442937911,2.126871930032342,3.563757676047911,324.3632272522796,10.1712083963243,8.78621276347309,4.5421417094915455,6.00210641759854,4.301354672200408,2.271070854745772,1.143106381736545,1.521070854745772,0.571553190868272,0.760535427372886,0.305064514179397,0.438131469922227,-0.6900000000000001,701.8677369106731,1.9207020043408791,2.052669547891518,1.138019488647966,59.64042585754096,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,17.643358597895812,18.127256122989884,5.022633313741326,5.483034224680881,10.591842415788092,11.600939890232516,1.431199657232634,0.0,0.0,0.0,0.0,29.192308144394502,0.0,5.749511833283905,0.0,0.0,5.749511833283905,11.600939890232516,6.540007848339846,0.0,0.0,5.483034224680881,24.16967483065318,5.022633313741326,0.0,0.0,20.23,29.919186663937083,0.0,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,5.108808191107212,18.515173772146028,35.50280864197531,5.49716049382716,0.0,3.704861111111111,0.0,-0.397222222222221,-1.696496913580245,0.0,0.0,0.0,0.0,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0456,33.1168,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Chlorobromobenzene,-3.21,-23.5156364,4.1267478,-23.80907328,3.581,0.0,-11.1571,-7.0304,-9.0938,3754.151166,133633.946177,98.581872,0.0691,7.32025462962963,7.32025462962963,0.094560185185184,-0.268641975308641,0.59107452765141,191.455,187.423,189.918489908,42.0,0.0,0.065036123727443,-0.084302468408228,0.084302468408228,0.065036123727443,1.625,2.375,3.125,12.850809177267177,-0.091323535761194,0.6455064789512981,-2.127066018937948,0.93140775282548,-1.927052983457834,4.152882536495456,-0.404593469962426,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137755,7.755928946018455,6.097854431151613,5.464101615137755,3.877964473009227,3.048927215575806,1.127964473009227,2.298927215575806,0.5639822365046131,1.149463607787903,0.299848261109449,0.853097112253235,-0.01,416.3143647971509,2.715581020046592,2.5130425620816013,1.4945035025015,67.22209895269125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.57330249584516,18.127256122989884,9.49535282957374,5.483034224680881,5.483034224680881,27.530883788181864,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,27.530883788181864,0.0,0.0,0.0,5.483034224680881,28.64239434648559,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,15.929943897949348,17.083974114913396,29.262052469135803,8.50398148148148,0.0,-0.094560185185184,0.0,0.0,-0.8103626543209861,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.102500000000001,39.15200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-chlorothiazide,-3.05,-54.13986682,2.95876988,-54.66598619,6.991,0.0,-11.206,-8.2472,-9.7266,12148.698538,353888.948357,171.876081,0.2027,12.136831065759637,12.136831065759637,0.350915532879818,-4.987719316893421,0.7539227220961291,295.72899999999987,289.681,294.9488253520002,92.0,0.0,0.264301812036239,-0.269509512767171,0.269509512767171,0.264301812036239,1.5882352941176472,2.294117647058823,2.941176470588235,15.939293076107823,-0.139773397695922,0.801302844872897,-2.290627036943212,0.8229324349701761,-2.495460193337394,4.010031587742919,-0.705695238189148,2.410785727470671,3.076285898986119,947.6461546246518,17.90325920389318,13.66909500229228,10.058017110166189,10.345982336967692,6.641506745055065,7.0579570891657,2.824060496167289,6.101361095251926,1.708352939107036,4.059300246764287,1.047579354519899,2.861623336215683,-1.16,60464.91683069191,6.6869916360212365,3.66747886114414,2.136501685025903,111.00440035627896,0.0,20.29999666558573,1.4118420783282,10.023291153407584,10.023291153407584,0.0,4.715119613734132,26.95302193746557,0.0,0.0,11.600939890232516,12.08483741532659,0.0,13.451536700765327,25.18339587215313,43.64949547345481,0.0,4.715119613734132,10.1174279688077,9.79096695103555,0.0,17.107470729067916,0.0,0.0,9.840142849906162,5.687386274683562,0.0,11.600939890232516,23.150180970381445,20.046582306815168,0.0,4.11227566851066,26.86820909899781,9.258159548725928,0.0,0.0,118.69,64.07201649949779,16.835593968657875,0.0,4.715119613734132,0.0,0.0,0.0,0.0,0.0,4.992404732635669,19.948741793727777,91.43569340776432,5.675478552532122,1.005357930209121,-1.700017006802721,-0.7555914588057441,0.0,-2.1541512345679,-1.069737601830855,0.0,-9.825921477387244,0.0,17.0,3.0,7.0,0.0,1.0,1.0,1.0,0.0,1.0,5.0,2.0,10.0,2.0,0.0,0.0,0.0,2.0,-0.060899999999999,61.29870000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-Methyl-5-ethylbarbituric acid,-1.228,-38.21409941829077,3.702625083892242,-38.64363041240837,1.269811847946042,0.0,-11.620384257527965,-7.917783598338975,-9.769124129671848,4948.108600413654,111049.00849890804,104.74042920375292,0.089316952543614,12.090416666666666,12.090416666666666,0.704027777777778,-3.959606481481482,0.5335104491647941,170.16800000000006,160.08799999999997,170.06914218,66.0,0.0,0.327631576352853,-0.276832322575118,0.327631576352853,0.276832322575118,1.5,2.083333333333333,2.5,11.06345930031798,-0.248595327231316,2.7356790621074404e-17,-2.604659129007652,-2.3082597084785242e-17,-2.794914004192783,1.7074160018154352e-16,-1.082701518009475,2.309285528463367,3.85086528531776,513.6186927651574,17.886751345948127,15.619172062391506,5.619172062391505,9.54743494847109,7.651226817695626,2.75679962669571,1.991486112402,1.991486112402,1.223473999182911,1.223473999182911,0.5648508889802051,0.5648508889802051,-1.39,20298.619795193,2.306779990964566,2.5822032635222243,1.067733653310195,83.67318149418212,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,6.851892117295679,13.22481701862506,10.96606844936176,0.0,28.173364158233625,17.845473971041084,0.0,10.619626706576751,5.41499046939678,20.076709135920737,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,31.042777585282494,0.0,2.823684156656401,0.0,0.0,75.27000000000001,53.95680028293534,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.78975260601816,72.55,0.0,35.506567460317456,-1.4080555555555572,-3.914027777777777,-4.32013888888889,-1.83683626228269,-3.959606481481482,-7.617902494331066,0.0,0.5714285714285711,12.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,3.0,0.0,1.0,1.0,1.0,-0.2313,40.07940000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-2-Phenoxyethanol,-0.7,-30.345414402548435,4.280893111020246,-30.760971794745256,1.80574742147124,0.0,-10.396153062101614,-6.115286625326435,-8.255728858226583,4156.5564652695,96761.36067241228,100.3658653764842,0.041644394931777,7.5026029856387,7.5026029856387,0.687349117115981,-3.233359315948603,0.6762728590662821,138.16600000000008,128.08599999999998,138.06807956,54.0,0.0,0.210213461807874,-0.491206565496586,0.491206565496586,0.210213461807874,1.6,2.4,3.1,-2.0780978272021903e-16,-0.179616954150418,-1.4411356339070466e-16,-2.420380161985144,-8.832323281516107e-18,-2.54683583748226,4.1983676394644493e-16,-1.034065504336617,2.385370305331967,3.368454115104898,499.47425586721295,15.878315177510853,14.816496580927726,4.816496580927726,8.95921319878509,7.270620726159658,2.362372435695794,1.260310363079829,1.260310363079829,0.6718218482065811,0.6718218482065811,0.361426442257282,0.361426442257282,-1.02,13143.390382379135,1.58741216143442,3.903486251059233,2.070394524238473,74.20544158979841,9.84567114490726,12.308497076200194,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,12.08483741532659,0.0,18.895812248448262,22.18249815043924,0.0,1.431199657232634,0.0,0.0,0.0,13.117970485832576,30.21209353831648,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,19.657978334172427,0.0,0.0,12.33682700553198,30.21209353831648,0.0,0.0,0.0,29.46,49.07957585743296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,13.768026662764614,77.03982632327623,0.0,0.0,3.568709608843537,0.0,-0.8593287037037031,-3.817333055135633,0.0,-6.431874173280426,0.0,0.25,10.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,2.0,4.0,0.0,0.0,0.0,1.0,1.057699999999999,39.02280000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Flumetralin,-6.78,-88.74680426831247,1.586242016592616,-89.58420597912583,6.379878361059559,0.0,-10.949085311955804,-9.36284470758466,-10.155969791000816,22944.85081403004,567905.460915276,230.19547166046115,0.7571032024063431,15.1613257957504,15.1613257957504,1.04931216931217,-5.852456961236952,0.356516455601587,421.7339999999998,409.638,421.04524642400025,150.0,0.0,0.416414443668215,-0.356122791152626,0.416414443668215,0.356122791152626,1.25,1.8214285714285712,2.285714285714285,13.74062020216482,-0.247515463313147,0.6347968684870271,-2.561445413347072,0.910934695617147,-2.605781499515866,3.366112314517245,-1.037636156830088,2.730306744253227,3.424888359272334,1367.797329065978,31.6602540378444,24.864456313401465,13.620385259419916,17.755553499465137,12.543241914613183,6.921206387622413,4.619780499846841,4.997744972856069,2.926522272183867,3.209995626940787,1.828436038683352,2.000899155386371,-2.95,71320554.01510139,10.007568452879452,7.966212724107353,4.300278912667481,176.8391047389507,4.899909730850478,5.817220841045895,5.687386274683562,0.0,11.374772549367124,6.176298517443475,20.228636537531145,4.39041504767482,13.17124514302446,0.0,17.643358597895812,18.93672953262227,42.51843437024792,25.005383482523875,43.85738496237729,28.6630987142832,0.0,0.0,0.0,19.525050319055097,11.396769415166425,72.40748721402883,0.0,0.0,4.899909730850478,34.62381901474997,0.0,11.600939890232516,16.343481781951287,12.67315820175942,26.04585737857704,34.42789777473231,30.21209353831648,5.022633313741326,0.0,0.0,89.51999999999998,110.0094513324052,33.3998816805556,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.050042564275152,149.61201846142282,5.757274910312727,18.832032369030323,22.31242006114421,-11.520889840514736,-2.169672671537751,-8.815987178330925,-5.852456961236952,-13.04362803917864,0.0,0.25,28.0,0.0,7.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,12.0,7.0,0.0,0.0,0.0,2.0,5.340800000000003,92.88680000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propazine,-4.43,-46.701969964342,3.6735977548974494,-47.28372347529192,7.239722138922828,0.0,-10.60800502438408,-6.934437518192842,-8.771238147304466,10358.544026949095,247245.22863366827,154.09305474271903,0.1129,7.92905293367347,7.92905293367347,0.450195578231292,-3.651868189405395,0.828698518508937,229.7150000000001,213.587,229.109423192,84.0,0.0,0.228497192155618,-0.351866746969537,0.351866746969537,0.228497192155618,1.133333333333333,1.6,2.0,6.877051068777809e-16,-0.249199582625232,-7.251902299558406e-17,-2.579197998358569,-3.4309604056450306e-17,-2.619019709061609,1.363784498808553e-16,-1.073749488172593,2.537354808490707,3.727989985236171,708.3801113449721,25.008071689507773,23.11403245050902,7.869961396527472,13.42555748620835,11.31947740500432,3.803014687013631,2.125261440820609,2.463323142712016,1.008122223222831,1.177153074168534,0.6294783328018281,0.780664122005519,-1.1,885354.1386170454,2.587330119349896,5.113991769547327,4.290610565213741,117.27863160997552,10.619626706576751,0.0,2.823684156656401,17.180264882017248,0.0,0.0,0.0,0.0,14.951935562841626,0.0,0.0,39.00850835941523,28.484887610741925,2.74151711234044,22.01430394303948,23.497618452205504,0.0,14.951935562841626,0.0,39.443353405882,10.619626706576751,5.283586320044258,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.600939890232516,26.98772049954092,0.0,0.0,46.59818825556583,0.0,8.10727047670066,0.0,0.0,62.73,67.243244994476,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.951935562841626,33.615243833272,120.0558186098514,5.628204837490552,9.99958868732678,-1.825051020408163,0.0,-2.429752456538171,-7.303736378810787,0.0,-14.51396116780045,0.0,0.6666666666666661,15.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,5.0,2.0,6.0,8.0,0.0,0.0,0.0,1.0,2.165599999999999,62.35440000000003,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylpentanol,-1.11,-24.05892721922311,12.115347831531428,-24.366926520507874,2.133328968261155,0.0,-10.96736481877161,1.147991112776583,-4.909650789394561,2905.140416680877,60124.91872118192,79.58704244058553,0.0,7.665625,7.665625,3.468996598639455,-4.040625,0.570967752037414,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210050628115096,-0.396099012700189,0.396099012700189,0.210050628115096,2.285714285714285,3.285714285714285,3.857142857142857,-0.06065493905736,-0.24844320608359,-0.5900046415518541,-2.680672376519375,-0.5858322433296981,-2.6272402299978648,-0.288520069798627,-1.158829343802022,2.234958619286592,6.486821223971804,377.9059210131091,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.727062072615965,0.727062072615965,0.289562072615965,0.289562072615965,0.088015518153991,0.088015518153991,-0.04,7636.8536021022865,0.6205555800980711,4.127785234899329,3.799034859521332,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.076709135920737,12.266882586692455,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,44.269495267463,0.0,0.0,0.0,0.0,20.23,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.7652423469388,0.0,0.0,3.468996598639455,0.0,-4.007291666666667,0.0,-7.927500000000002,-11.299447278911568,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyl-2-hexanol,-1.08,-27.229225272021434,11.890594596394624,-27.5866419627772,2.043273475018572,0.0,-10.867901950082668,1.02265301701622,-4.922620184451718,3795.501023943422,78978.8929849868,90.9779965155654,0.0,7.717708333333333,7.717708333333333,3.685454931972788,-4.267708333333333,0.5971696682305401,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210826124216292,-0.390471998942086,0.390471998942086,0.210826124216292,1.875,2.75,3.25,-1.254596247588363e-15,-0.248961431410768,-3.6651503052333397e-16,-2.700790150335915,-0.062596257710762,-2.657306592755569,-4.324668733810605e-16,-1.157376870638947,2.228622422107402,6.846636182943325,436.5170594543041,20.207106781186543,19.908248290463863,3.908248290463863,10.06066017177982,9.612372435695796,1.7041241452319311,1.056186217847897,1.056186217847897,0.301031036307982,0.301031036307982,0.119265518153991,0.119265518153991,-0.04,23320.30502493185,0.731455280506015,3.079539221938775,5.959999999999999,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,19.59774191995444,20.076709135920737,20.561378342553297,5.601050810983688,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,60.23582939842852,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.83381802721088,0.0,0.0,3.685454931972788,-4.14375,0.0,0.0,-12.449375000000003,-11.676147959183677,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethylbenzene,-2.77,-22.21593969,4.72300279,-22.62771286,0.591,0.0,-10.643,-5.92,-8.2815,3292.277821,77563.81838,90.958982,0.0343,7.508449074074074,7.508449074074074,0.6851001511715791,-3.123984315948602,0.5147578217927741,106.16799999999994,96.08799999999998,106.07825032,42.0,0.0,0.062560165367501,-0.062248741655061,0.062560165367501,0.062248741655061,1.625,2.375,3.0,-6.667012261447848e-16,-0.247490330716884,-0.016477193381541,-2.426458371622969,-4.6066216963980415e-17,-2.340314016112215,-3.188500197302466e-16,-1.052625838456958,2.21769307362839,3.722974655985802,456.6266511166763,14.464101615137752,14.0,4.0,7.925426480542944,7.0,2.0,1.125,1.125,0.625,0.625,0.3125,0.3125,-0.78,4368.855355047928,0.9420016699918112,2.50834780755501,1.093537203382253,64.21099234996834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.06398565561216,11.936376393026377,6.853792780851101,6.853792780851101,13.7075855617022,0.0,0.0,0.0,0.0,13.22481701862506,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,26.12292917069487,30.21209353831648,0.0,0.0,0.0,0.0,49.00036204863853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,73.32621409674981,0.0,0.0,0.0,-0.839351851851851,0.0,-3.84945200302343,-3.013425925925926,-3.123984315948602,0.0,0.25,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,2.249,35.82,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.253,-49.82638602953542,2.626810574999485,-50.45640752404656,2.060614461292938,0.0,-10.5044796054758,-7.877690418695607,-9.191113336911297,9952.359209957289,224549.37052287263,150.34278086625935,0.187826077639124,12.849647581254722,12.849647581254722,0.89540627362056,-4.429074074074076,0.556573410987605,224.2600000000001,208.13199999999995,224.116092372,88.0,0.0,0.327632183200679,-0.276812600691283,0.327632183200679,0.276812600691283,1.5,2.125,2.625,1.1829741868446181e-15,-0.248774593145618,-4.3990299178264496e-17,-2.623115312070968,-1.1454227085936012e-16,-2.7983915648803883,1.2788636290212328e-16,-1.069690276137872,2.542163640451612,4.338993682459971,825.9261306495104,26.04145188432738,23.619172062391502,7.619172062391505,13.824143954778489,11.651226817695626,3.75679962669571,2.616486112402,2.616486112402,1.5984739991829109,1.5984739991829109,0.8592836247256831,0.8592836247256831,-1.65,1229797.0827048717,2.776495932951371,4.467035688233906,2.126885053591302,116.87316992059117,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,18.477068393400515,26.44963403725012,17.819861230212858,1.37075855617022,36.39791549525496,17.845473971041084,0.0,10.619626706576751,5.41499046939678,33.3015261545458,0.0,11.625176276104837,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,52.49214594092892,11.625176276104837,2.823684156656401,0.0,0.0,75.27000000000001,78.80679357766523,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.01430394303948,121.07405360292265,0.0,37.46961514235323,-1.7908125472411212,-6.386224017384732,-4.940169123204836,-4.20961364638448,-8.76948459939532,-11.614031478332077,0.0,0.5454545454545451,16.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,6.0,0.0,1.0,1.0,1.0,1.105099999999999,58.45340000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Heptachlor,-6.317,-55.8212070462909,3.867299226103839,-56.17938228484589,2.591795394017192,0.0,-11.428570180636612,-7.561256062349523,-9.49495814254643,15694.841529729874,544742.3679982984,191.4791768012114,0.098017808045499,8.69260802469136,8.69260802469136,0.388310185185184,-2.620038580246913,0.402355653156791,373.3209999999999,368.281,369.8210939200001,94.0,0.0,0.166722927810879,-0.118069553806745,0.166722927810879,0.118069553806745,1.058823529411764,1.5882352941176472,2.176470588235294,35.49211029962187,-0.095935707115307,1.185910479758364,-2.549381915580937,1.364481998621597,-2.599234401909966,6.088945601186372,-0.727781127159561,2.654881159617479,2.57075183011388,689.1528851671051,17.309401076758505,12.64575131106459,12.937253933193771,9.630768281804423,6.822875655532295,6.968626966596887,3.833286463465479,7.428430818967872,3.118638978153836,7.480916934461502,2.282895545817136,5.2683294945942585,1.51,43975.45152790392,8.720829459273856,3.580606755494701,1.150417384310702,140.77474662145357,0.0,9.748344582882218,4.33335411348544,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,58.5079030530012,0.0,14.529432483066596,19.529987880145264,6.853792780851101,81.2065792316276,0.0,0.0,11.787915370726155,19.434838203775065,0.0,22.168716196298327,0.0,0.0,0.0,0.0,0.0,81.2065792316276,19.434838203775065,0.0,11.787915370726155,6.853792780851101,22.168716196298327,0.0,0.0,0.0,0.0,48.35918341868594,0.0,0.0,5.032286352113597,0.0,0.0,0.0,0.0,0.0,0.0,88.06037201247868,39.12048705593349,43.62756849962206,-4.642685185185184,-3.411226851851849,0.0,-5.15886574074074,-1.590833333333332,0.0,0.0,0.0,0.6000000000000001,17.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,0.0,1.0,3.0,5.2415,76.09800000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-butallylonal,-2.647,-53.391302341832606,3.097770880869426,-54.00677568026834,3.681852379039427,0.0,-11.150476005894802,-8.052686896466346,-9.601563541027256,12404.12466758746,330837.64908260765,169.24508504100237,0.169788965559037,13.114868669690097,13.114868669690097,0.8842243008314431,-4.635231481481483,0.7759727901244801,303.1559999999997,288.036,302.0266044400004,94.0,0.0,0.327632487407974,-0.276802464424948,0.327632487407974,0.276802464424948,1.7058823529411762,2.352941176470588,2.823529411764706,10.673745884973266,-0.248941418989072,6.735286109884633e-18,-2.7005802287205283,-2.5477064403202124e-17,-2.824039955870904,7.019408986341478e-16,-1.123128926513167,2.614341880029089,4.538823638574631,852.8325467197095,26.041451884327383,22.99713653540073,9.583133074515436,13.901494223968111,11.34020905420024,4.738780132757677,2.805468348906614,3.598466618463968,1.833219558309064,2.031469125698402,1.099584699160391,1.396959050244397,-1.17,1483612.8734977078,3.662824980912455,4.995022243690402,2.409468131485905,129.33574702606475,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,42.53769199587195,10.376330239567764,21.4512690192018,2.74151711234044,35.02715693908472,33.77541786899043,0.0,10.619626706576751,11.308948154759856,26.44963403725012,0.0,11.013411516206553,0.0,0.0,10.619626706576751,4.794537184071822,0.0,15.929943897949348,17.845473971041084,9.589074368143644,11.308948154759856,44.269495267463,11.013411516206553,2.823684156656401,0.0,0.0,75.27000000000001,77.23709438583437,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,20.643545386869256,114.44124216584784,2.371593442932728,38.12556941295036,-1.768448601662886,-4.465532407407409,-9.582546296296298,-2.050153533635677,-8.516334089191236,-9.972056760204085,0.0,0.5454545454545451,17.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,6.0,6.0,0.0,1.0,1.0,1.0,1.6836,66.25340000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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-Methoprene,-5.19,-70.23454023,2.80541007,-71.18132288,6.309,0.0,-10.4869,-7.6815,-9.0842,24478.576378,534206.256671,235.198468,0.2337,12.808506000494168,12.808506000494168,2.239351910740573,-5.3040618964719375,0.321192630556673,310.4779999999993,276.206,310.25079494800093,128.0,0.0,0.33076471296274,-0.459802132360829,0.459802132360829,0.33076471296274,1.454545454545454,2.318181818181818,2.954545454545454,-5.073672734085791e-16,-0.248664916344861,-4.011368076808986e-16,-2.746906378164382,-3.427888991027669e-16,-2.683242393496362,-1.5824365456073571e-16,-1.142477733977351,2.8921854788097,8.571898005898287,1490.1031269743953,46.30096490832123,44.72474487139159,10.72474487139159,23.68899314152515,22.020620726159656,5.020620726159658,3.126891986877025,3.126891986877025,1.375945993438512,1.375945993438512,0.6463063300525891,0.6463063300525891,-1.09,11539275311.531397,2.852054953189259,10.605215349990562,11.556664943059028,184.086612587363,9.473725907600098,0.0,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,31.701885412025568,58.472372604569486,50.10050522151413,21.276378731125213,60.87405400145946,5.969305287951849,0.0,0.0,5.893957685363079,78.28412114702526,7.037952458882589,23.72931976817597,0.0,0.0,0.0,0.0,0.0,0.0,24.68832658476812,14.26826309167192,5.893957685363079,113.20884321887893,23.72931976817597,0.0,0.0,0.0,35.53,120.91465634739876,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,46.60579090978751,275.2338609464276,0.0,12.808506000494168,0.0,-7.275193212813392,-7.8672720782223315,-7.268205741032355,-25.05034954340236,-26.462861454003068,-4.285151584114905,0.7368421052631571,22.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,17.0,0.0,0.0,0.0,0.0,5.062000000000006,92.84500000000008,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl propionate,-0.66,-23.957711986337173,5.015413845967904,-24.227604642965726,2.959522283813711,0.0,-11.469700575599502,-6.454299677775568,-8.962019831220864,2198.9280509147948,46876.29615971351,69.2895896811103,0.015863978329785,11.126527777777778,11.126527777777778,2.084606481481481,-3.480555555555556,0.485245073645189,102.13299999999994,92.05299999999998,102.06807956,42.0,0.0,0.304986319783951,-0.465976730697996,0.465976730697996,0.304986319783951,2.0,2.857142857142857,3.428571428571428,-6.310963149693586e-17,-0.249091269603215,-5.177402772694416e-17,-2.435503250888865,-4.053501605119703e-17,-2.454120218240881,-6.337154016752085e-17,-1.059635692748652,1.9783590922580192,5.024859920681242,298.7985681132777,14.284457050376172,13.316496580927726,3.3164965809277263,7.127827084841576,6.362372435695795,1.362372435695794,0.616581623797196,0.616581623797196,0.245790811898598,0.245790811898598,0.071864369641316,0.071864369641316,-0.53,1343.3058236431957,0.808906464082326,3.652815356489944,3.296334149112402,57.52379181664478,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,6.851892117295679,6.851892117295679,17.338993350691137,9.300502355256729,23.238985699574062,5.969305287951849,0.0,0.0,0.0,20.076709135920737,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,33.78429469762294,0.0,0.0,0.0,0.0,26.3,32.60499966678888,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,13.7075855617022,71.78082719198791,0.0,11.126527777777778,0.0,0.0,-2.084606481481481,0.0,-3.480555555555556,-10.175526266061985,0.0,0.8,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.9595,26.923999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Prometryn,-4.1,-49.06016465383547,3.603514659811968,-49.70277466475789,5.191450249385362,0.0,-10.266685409171718,-6.663196248597446,-8.464941050253158,12764.265695339696,310938.26428988454,172.88899138652022,0.13131275434378,8.034131944444443,8.034131944444443,0.152049319727892,-3.764377834467123,0.770835865754791,241.3640000000001,222.212,241.136116608,90.0,0.0,0.228190340506132,-0.351875338439697,0.351875338439697,0.228190340506132,1.125,1.6875,2.125,3.3813734718425856e-16,-0.249199582625235,-1.6981860322616483e-16,-2.5797262083810173,-5.3740204806489584e-17,-2.619347294470019,7.99119823547465e-17,-1.073749488172597,2.594442455536615,3.953415822440397,809.4859145168739,28.21517847069432,26.644316267963653,8.46081284889138,15.11000889807586,13.038743458963571,4.460812848891379,2.240866848325927,2.81013936522797,1.106180983585034,1.471329355255145,0.6811786427515191,0.935765051854592,-1.04,4271157.970161175,2.527941775885439,5.885377809727672,4.219731367635919,127.67832902335913,10.619626706576751,0.0,7.980120638477109,11.896678561972989,0.0,0.0,0.0,0.0,14.951935562841626,0.0,11.761884949391115,33.591492570299174,32.597163279252584,2.74151711234044,26.12657961155013,23.658563511364104,0.0,14.951935562841626,0.0,44.59978988770271,16.80355080769321,0.0,0.0,0.0,10.619626706576751,11.896678561972989,0.0,11.761884949391115,33.17164460065738,0.0,0.0,50.7104639240765,5.156436481820707,2.823684156656401,0.0,0.0,62.73,73.3000192573689,0.0,0.0,11.761884949391115,0.0,0.0,0.0,0.0,0.0,14.951935562841626,26.12657961155013,143.45374503968253,-0.152049319727892,10.26178476946334,-1.977768329554044,0.0,-2.6672524565381712,-7.528755668934243,-2.922795020786093,-14.883575680272106,0.0,0.7000000000000001,16.0,2.0,5.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,6.0,10.0,0.0,0.0,0.0,1.0,2.234099999999999,69.12540000000003,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-cyanoguanidine,-0.31,-18.01333327,4.41206106,-18.30428714,11.26,0.0,-10.3346,-5.9225,-8.1286,1251.764799,28323.431304,54.091627,0.0352,7.910277777777777,7.910277777777777,0.094027777777777,-0.67824074074074,0.21795769075719,84.08199999999998,80.05,84.04359612799999,32.0,0.0,0.208653338584297,-0.369229844954047,0.369229844954047,0.208653338584297,2.0,2.666666666666666,2.833333333333333,11.605285083944276,-0.14108923516497,8.981892944681072e-17,-2.216045982892795,2.8282931552325823e-17,-2.675623605507941,1.888875921032772,-0.750235933705757,1.807996911203778,4.304580838298946,158.5866297400412,8.146264369941973,6.788854381999832,2.788854381999831,4.59142281507558,2.906888370749726,1.118033988749895,0.511803398874989,0.511803398874989,0.15,0.15,0.044721359549995,0.044721359549995,-1.24,113.90380540583809,1.11753002444468,2.02595744680851,2.759999999999999,40.92398523320503,11.439433951452546,0.0,5.647368313312802,12.152710664522676,0.0,0.0,0.0,0.0,5.261891554738487,4.992404732635669,0.0,0.0,0.0,0.0,5.647368313312802,5.959554568743835,5.261891554738487,0.0,16.431838684088216,0.0,0.0,0.0,0.0,6.19315609577884,11.439433951452546,0.0,0.0,0.0,5.959554568743835,0.0,11.455047650517326,0.0,4.992404732635669,5.647368313312802,0.0,0.0,88.19,5.959554568743835,0.0,0.0,11.439433951452546,0.0,0.0,6.19315609577884,0.0,0.0,4.992404732635669,10.90925986805129,26.02037037037037,0.0,2.8472222222222223,7.910277777777777,-0.188055555555555,-0.67824074074074,0.0,1.255092592592592,0.0,0.0,0.0,6.0,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,-1.259119999999999,21.42280000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chloropicrin,-2.0,-26.71918243,3.0371949,-26.78018274,2.489,0.0,-12.5743,-9.5371,-11.0557,2197.3442,75215.717007,69.674402,0.1835,9.430555555555555,9.430555555555555,1.016203703703703,-2.36111111111111,0.236106423574705,164.375,164.375,162.89946128,42.0,0.0,0.44870698578993,-0.260449340825333,0.44870698578993,0.260449340825333,1.428571428571428,1.5714285714285712,1.5714285714285712,35.5825372252143,11.439724508940184,2.3335938256822573,-1.955265197676707,2.248874019593485,-2.149575452157701,6.654391196693848,-0.491425197216035,1.314320486706178,3.791118417086966,85.42592196522058,6.077350269189626,2.897603595455365,5.16539043351073,2.943375672974064,1.15570187893393,2.289595297961612,0.7249417757893171,2.9463200429121423,0.207019667802706,0.621059003408118,0.0,0.0,0.269999999999999,17.086166327180322,7.27,2.026419252695998,2.907958532695374,54.30202543097437,0.0,0.0,0.0,0.0,0.0,3.916470718516336,10.114318268765572,0.0,0.0,0.0,0.0,34.802819670697545,0.0,4.923311048817671,4.923311048817671,34.802819670697545,0.0,0.0,0.0,3.916470718516336,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,34.802819670697545,8.839781767334006,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,43.14,8.839781767334006,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.802819670697545,-2.36111111111111,14.099537037037036,8.414351851851851,9.430555555555555,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.5908,27.2844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-PCB",-5.21,-38.87325331,4.30461812,-39.46181248,1.544,0.0,-11.0033,-6.6987,-8.850999999999999,9245.758727,266899.59413,154.561916,0.092,7.901669186192995,7.901669186192995,0.202469135802468,-0.5730142983119171,0.6589511753025431,223.10200000000003,215.03799999999995,222.000305616,70.0,0.0,0.06386468007307,-0.083607781505719,0.083607781505719,0.06386468007307,0.785714285714285,1.357142857142857,1.928571428571428,11.520996400185645,-0.093499817434295,0.5966016665124511,-2.232895853919721,0.7226441475677691,-2.020910795240556,3.088742873892424,-0.433052125142025,2.499719362818697,3.026914071477951,677.1790948850796,16.928203230275514,14.755928946018454,8.267786838055363,10.106836025229592,7.627964473009227,4.383893419027681,2.377964473009227,3.133893419027681,1.53347335475692,2.100420064270761,0.956839379361756,1.477660995228126,-0.98,54493.88210944759,3.879585167806328,4.035028731724091,1.767430832312567,104.3347937806668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.4563920264448,17.648288907023584,15.608718119179647,10.96606844936176,10.96606844936176,23.20187978046503,0.0,0.0,0.0,0.0,0.0,58.38461628878901,0.0,11.126902983393991,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,10.96606844936176,48.33934966130636,10.045266627482652,11.126902983393991,0.0,0.0,48.33934966130636,0.0,0.0,21.172169610876644,0.0,0.0,0.0,0.0,0.0,0.0,34.16794822982679,61.65428487444361,11.974865205341391,0.0,-0.658276643990928,-0.491358024691357,0.0,-4.257293188880487,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,2.0,4.660400000000003,61.89800000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Methoxybenzaldehyde,-1.49,-29.31420620150688,2.860713613114502,-29.728653011105003,6.59471064852544,0.0,-10.785899651383763,-7.925187270934806,-9.355520139446494,3832.46503809336,91634.8240032178,97.26325996477256,0.192613426297662,10.896087136243386,10.896087136243386,0.719544595616023,-2.933561271730915,0.575816465118545,136.15000000000006,128.08599999999998,136.052429496,52.0,0.0,0.149552581304211,-0.496767792678462,0.496767792678462,0.149552581304211,1.7000000000000002,2.4,2.9,10.858266927598644,-0.243098315181291,1.255909856288547e-16,-2.272426221089139,0.037314428028898,-2.273712179092637,0.6762035852254611,-0.94301952443836,2.198478748741359,3.536618573317064,477.7940288620541,14.248558665513928,12.816496580927726,4.816496580927726,8.059236629528227,6.362372435695795,2.362372435695794,1.4082482904638631,1.4082482904638631,0.806186217847897,0.806186217847897,0.403093108923948,0.403093108923948,-1.31,4704.744522306508,1.844844571703868,3.011779444695785,1.34501586290279,70.67611867918333,4.736862953800049,13.382482551785364,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,0.0,24.16967483065318,5.563451491696996,16.633262352074127,20.497468587233627,6.262212162331241,0.0,0.0,0.0,0.0,7.037952458882589,29.733126322350174,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,13.30016462121383,0.0,0.0,21.324057125130576,24.16967483065318,0.0,0.0,0.0,26.3,48.78280277684791,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,10.96606844936176,61.52240421863189,0.0,10.896087136243386,0.0,-0.719544595616023,-0.768518518518517,-3.198194444444443,-1.382005857898714,0.0,-2.933561271730915,0.125,10.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,1.0,1.507699999999999,38.38150000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Nitroacetanilide,-2.692,-39.19118599,2.27894104,-39.67155062,11.651,0.0,-11.1504,-8.8715,-10.0109,5574.444132,131903.230079,115.287638,0.3459,11.463786375661376,11.463786375661376,0.308063114134542,-3.229379054862687,0.5539449818865061,180.16300000000004,172.09899999999996,180.053492116,68.0,0.0,0.269075460357035,-0.326330533500922,0.326330533500922,0.269075460357035,1.692307692307692,2.307692307692307,2.769230769230769,12.41637540490886,-0.243482936111437,0.033432022459213,-2.300676028712906,0.162080451866921,-2.369384585598052,2.880028156278208,-0.925797337018868,2.338621423423284,3.605697078993958,599.9237082391174,16.696152422706632,14.119172062391506,6.119172062391506,9.40747728811182,6.937306505651938,2.99009291015198,1.871279343868479,1.871279343868479,0.994529628356282,0.994529628356282,0.5480374371262701,0.5480374371262701,-1.91,18802.516244323204,3.098147011715068,3.661343311897995,2.5507983140206143,85.82346798802261,5.309813353288376,0.0,1.4118420783282,5.9071797293515065,5.687386274683562,0.0,14.908855452837392,0.0,0.0,0.0,0.0,12.08483741532659,28.73639147581649,10.406345273498552,20.72500020440923,17.28195227871863,0.0,0.0,0.0,6.851892117295679,5.309813353288376,34.28399309941875,0.0,0.0,5.309813353288376,11.374772549367124,0.0,0.0,10.830490778169176,4.794537184071822,10.114318268765572,16.447202010487217,24.16967483065318,1.4118420783282,0.0,0.0,72.24000000000001,53.22683027548516,14.908855452837392,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,11.00715197151974,57.80153391912321,0.0,21.03205164241622,10.394733875031491,-2.083141061980346,-1.752636054421767,-4.246496598639454,0.0,-3.229379054862687,0.0,0.125,13.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,5.0,3.0,0.0,0.0,0.0,1.0,1.553199999999999,47.40010000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl heptanoate,-2.74,-36.61501183392573,4.873273917852806,-37.07155112963066,3.112222029222125,0.0,-11.338257145276494,-6.464970784821691,-8.901625215974988,6132.367433046821,130395.6806452646,115.89255818227846,0.026903732446939,11.972758527021918,11.972758527021918,2.557643613000756,-4.357138133030991,0.438315069569953,158.24100000000016,140.09699999999998,158.130679816,66.0,0.0,0.305267425653484,-0.465969207879456,0.465969207879456,0.305267425653484,1.454545454545454,2.363636363636363,3.090909090909091,-1.743339939592575e-16,-0.249184242629494,-2.591826882743126e-16,-2.656099907055572,-2.569973253339206e-16,-2.539986192129473,-1.0523030397561019e-16,-1.1475269856029051,2.426971608065244,6.347063286313079,624.2234922988159,24.284457050376176,23.316496580927726,5.316496580927726,12.127827084841575,11.362372435695796,2.362372435695794,1.116581623797196,1.116581623797196,0.495790811898598,0.495790811898598,0.216645405949299,0.216645405949299,-0.53,196041.0586130781,1.244312090006784,7.575596620908132,7.365875295682101,94.22332427557362,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,25.970666821283817,13.22481701862506,28.305061800052894,9.300502355256729,34.20505414893583,5.969305287951849,0.0,0.0,0.0,45.56840874123825,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,70.24206275230223,0.0,0.0,0.0,0.0,26.3,58.09669927210639,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,24.67365401106396,135.35248763922465,0.0,11.972758527021918,0.0,0.0,-2.557643613000756,0.0,-21.30560858371127,-11.29532730286789,0.0,0.8888888888888881,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,0.0,2.5199,45.39200000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Hydroxyacetanilide,-1.03,-32.79984043,3.65665541,-33.26112886,3.534,0.0,-10.0605,-6.4039,-8.2322,4598.768398,109066.28526,105.907935,0.0812,11.465040233686066,11.465040233686066,0.206872637944066,-3.157137542517008,0.595026196778084,151.16500000000008,142.093,151.063328528,58.0,0.0,0.29309209663784,-0.5079643157925781,0.5079643157925781,0.29309209663784,1.818181818181818,2.545454545454545,3.090909090909091,10.817111598056032,-0.243494392154183,0.012703705655513,-2.309827404468958,0.128936434042855,-2.368864765610926,1.197760700096847,-0.925798660120081,2.349314518764969,3.51451471975312,526.854133465458,15.825908934703556,14.263710176427685,5.263710176427684,9.034798488049647,6.960923771927643,2.605461885963821,1.594686906265383,1.594686906265383,0.8022141162622031,0.8022141162622031,0.45187968107923,0.45187968107923,-1.509999999999999,13543.798200680048,2.000818851404337,3.0531381005525,2.292303972882069,77.45636677601388,10.418621544395588,5.749511833283905,1.4118420783282,5.9071797293515065,1.431199657232634,0.0,4.794537184071822,0.0,0.0,0.0,0.0,24.16967483065318,16.6515540604899,5.483034224680881,20.91049734669877,11.594566004035068,1.431199657232634,0.0,0.0,6.851892117295679,5.309813353288376,24.16967483065318,0.0,5.749511833283905,5.309813353288376,5.687386274683562,5.749511833283905,0.0,12.447187577691352,4.794537184071822,0.0,16.447202010487217,24.16967483065318,1.4118420783282,0.0,0.0,49.33,48.36564478526783,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,5.108808191107212,12.438351628752375,64.78879739858905,0.0,11.465040233686066,3.75225068499622,-0.8176620370370361,-2.350625472411185,-3.263996598639453,0.0,-3.157137542517008,0.0,0.125,11.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,2.0,3.0,3.0,0.0,0.0,0.0,1.0,1.3505999999999991,42.41050000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-indazole,-2.16,-23.88216316,3.52777912,-24.2859072,2.254,0.0,-10.3568,-6.829,-8.5929,3144.105868,77247.305294,89.809928,0.0922,7.5324074074074066,7.5324074074074066,0.017592592592592,-0.415833333333333,0.558372836587112,118.13899999999995,112.09099999999998,118.053098192,44.0,0.0,0.190063031071622,-0.277832351828851,0.277832351828851,0.190063031071622,1.555555555555555,2.444444444444444,3.444444444444444,11.185081788208691,-0.092699467374386,0.378064546221142,-2.1185498331380552,0.472777138684929,-1.958950910432394,2.616979742167011,-0.453739510955983,2.472953935347508,3.102499266261905,512.5862436736173,11.325908934703554,10.394427190999917,4.394427190999916,6.947264862732149,5.344427190999916,2.397213595499957,1.535410196624968,1.535410196624968,0.979508497187474,0.979508497187474,0.586803398874989,0.586803398874989,-1.309999999999999,2589.1827703088416,1.594905603020629,1.5849721234544232,0.597758714188745,60.99820925484293,0.0,0.0,1.4118420783282,0.0,0.0,0.0,5.091706557583081,0.0,5.098681808301038,0.0,18.127256122989884,6.042418707663295,5.3862242144647965,18.54338870928212,8.265634859179302,10.902924932081056,0.0,10.190388365884118,0.0,0.0,0.0,30.34257004146794,0.0,0.0,0.0,0.0,0.0,0.0,10.190388365884118,0.0,0.0,6.853792780851101,30.34257004146794,1.4118420783282,10.902924932081056,0.0,28.68,12.08483741532659,0.0,0.0,29.160657558222407,5.091706557583081,0.0,0.0,0.0,0.0,5.098681808301038,8.265634859179302,44.56203703703704,0.0,0.0,3.970925925925926,-0.063888888888888,0.0,-1.489444444444443,-0.312962962962962,0.0,0.0,0.0,9.0,1.0,2.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,2.0,1.5629,36.0937,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-triamcinolone acetonide,-4.31,-96.39606146089554,2.611296044350888,-97.46923367707852,9.054192261358448,0.0,-10.545160226397972,-7.933852539705958,-9.239503450238876,35373.13732350416,808226.1837097656,278.4873315327632,0.374267720145453,20.13909934807256,20.13909934807256,2.185557081782055,-6.232653651738476,0.693507841453565,434.5039999999996,403.2560000000002,434.2104669320008,170.0,0.0,0.210677909336751,-0.389712400366753,0.389712400366753,0.210677909336751,1.483870967741935,2.354838709677419,3.064516129032258,2.273342110818692e-15,-0.24685709248515,-6.150270038404491e-17,-2.900043113863874,-3.0155882065705985e-17,-2.929476600399771,2.7963676060639963e-16,-1.100368272595599,3.4494658057404752,2.37109232012233,2091.4208817760164,49.29252873988395,45.82745421579241,14.827454215792406,26.94899425818826,23.6384719792878,8.321975398360065,7.078923995177639,7.078923995177639,5.431158433280347,5.431158433280347,4.042724440537816,4.042724440537816,-1.41,1079045075219.0404,5.79752602413293,6.128734183503367,2.3077668757550223,224.75612141481287,19.69134228981452,6.558985242916289,28.623411675029843,2.862399314465268,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,18.477068393400515,64.04547713463876,46.880626859901504,21.75534594709152,73.42282983456941,11.566489892729878,2.862399314465268,0.0,22.61789630951972,82.11622591070017,6.558985242916289,23.72931976817597,0.0,0.0,0.0,4.39041504767482,0.0,0.0,60.4224486685258,19.06280027574374,22.61789630951972,92.65126620343656,23.72931976817597,0.0,0.0,0.0,93.06000000000002,146.58891712404204,20.5551428175054,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,41.12205490163999,300.80249763273457,0.0,28.12272511755032,7.794576063886439,-25.66998660840089,-22.55570989080545,-6.992029388010176,-33.269147914567085,-24.7329250123878,0.0,0.75,31.0,2.0,6.0,4.0,1.0,5.0,0.0,0.0,0.0,6.0,2.0,7.0,8.0,3.0,1.0,4.0,5.0,2.4188,108.59860000000003,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-guanine,-3.583,-32.01580863,3.5814167,-32.41848527,10.478,0.0,-10.1987,-6.6173,-8.408,3703.00998,87259.845444,93.911556,0.103,11.518703703703704,11.518703703703704,0.023354119425547,-0.926851851851851,0.459751267779177,151.12900000000005,146.089,151.04940978,56.0,0.0,0.279976318580799,-0.369251649202857,0.369251649202857,0.279976318580799,1.9090909090909087,2.818181818181818,3.636363636363636,14.11626191919575,-0.140235194377766,0.659786256505131,-2.152960108439904,0.616880863674359,-2.411071347704932,3.103260612923121,-0.624826642931236,2.496602768342055,2.945104660592352,617.6774063815293,12.033015715890102,10.144316267963651,5.144316267963653,7.430428110326542,5.005439706981575,2.716585324981742,1.8245797554083991,1.8245797554083991,1.139531724725469,1.139531724725469,0.7102247372157681,0.7102247372157681,-1.85,4176.816431436259,2.647957716563736,1.81528336001917,0.7592026919690411,67.7396638419349,10.696720245955524,1.37075855617022,16.811246251696794,5.948339280986494,5.559266895052007,0.0,9.771540454301077,4.983978520947208,4.983978520947208,0.0,0.0,0.0,0.0,6.303371713966227,7.018126869483023,17.112217219370486,0.0,19.921963582352923,0.0,0.0,5.719716975726273,16.657175793090055,0.0,0.0,11.27898387077828,5.948339280986494,0.0,0.0,19.921963582352923,0.0,0.0,1.37075855617022,11.09790889803805,5.647368313312802,11.16387793838399,0.0,100.45,17.81097789000473,4.794537184071822,0.0,21.86059818433952,4.977003270229252,0.0,0.0,0.0,0.0,9.967957041894415,7.018126869483023,35.66067082388511,0.0,19.25920068027211,0.0,-1.5070578231292502,-0.57787037037037,0.0,-0.501609977324262,0.0,0.0,0.0,11.0,4.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,3.0,6.0,1.0,0.0,0.0,0.0,2.0,-0.7716000000000001,38.92179999999999,0.0,0.0,0.0,1.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl acetate,0.46,-17.62634269,5.18706978,-17.80178975,2.954,0.0,-11.6479,-6.4608,-9.0544,975.962379,20865.157092,46.083627,0.0114,10.335486111111113,10.335486111111113,1.710648148148147,-3.005555555555555,0.382966590732514,74.07899999999998,68.031,74.036779432,30.0,0.0,0.301847166989444,-0.469198107051048,0.469198107051048,0.301847166989444,2.2,3.0,3.2,6.162590636050278e-33,-0.24584305562538,-4.4357290584427524e-17,-2.25351857723646,-2.1672420883067838e-17,-2.319853335805655,0.0,-0.9614706149403812,1.5645177361542442,4.107833961845115,154.19078080072225,9.284457050376172,8.316496580927726,2.3164965809277263,4.627827084841576,3.862372435695794,0.862372435695794,0.38951955118123,0.38951955118123,0.092697702974649,0.092697702974649,0.0,0.0,-0.53,95.43558190540888,0.600159264681777,1.758184438040345,3.469999999999999,39.17402558718031,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,0.0,0.0,10.96416778580634,11.150228127393248,17.755951474893187,5.969305287951849,0.0,0.0,0.0,6.851892117295679,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,15.076443454316998,0.0,0.0,0.0,0.0,26.3,19.85914986413012,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,8.224551337021321,42.02805555555556,0.0,10.335486111111113,0.0,0.0,-1.710648148148147,0.0,0.0,-3.005555555555555,-2.980671296296297,0.6666666666666661,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.179299999999999,17.689999999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Stanolone,-4.743,-64.2045555,3.62635842,-65.0396102,5.831,0.0,-10.5158,-6.8894,-8.7026,20569.900777,456446.232608,211.277734,0.1022,13.44370567078224,13.44370567078224,2.812270930244864,-5.65604450113379,0.7329727353787581,290.4469999999994,260.20699999999994,290.22458020000084,118.0,0.0,0.210473836872843,-0.39255142542321,0.39255142542321,0.210473836872843,1.19047619047619,2.047619047619047,2.857142857142857,-9.167153753466674e-16,-0.245993036528816,-3.028618173243356e-16,-2.985501359207265,-1.625664994860198e-16,-2.917656747351299,-1.7198314490078591e-16,-1.177328671591086,2.994113870573144,2.689316764248238,1574.819513525415,41.284457050376176,40.316496580927726,10.316496580927726,21.71536071015907,20.816496580927726,5.908248290463863,4.783248290463863,4.783248290463863,3.556186217847897,3.556186217847897,2.428608627077939,2.428608627077939,-0.37,5001641034.272526,2.763912138714415,4.565586686358275,1.8370783753990887,170.47642558825288,5.108808191107212,5.783244946364939,0.0,1.431199657232634,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,79.01628598955152,51.12708937542496,7.450776583120208,49.65534350411545,5.783244946364939,1.431199657232634,0.0,34.40581168024588,77.14012637350575,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.40327082165477,4.794537184071822,34.40581168024588,110.81210647549204,0.0,0.0,0.0,0.0,37.3,117.3291830001166,10.277571408752705,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,35.70016356148813,263.6235478993276,0.0,13.44370567078224,4.0282792412764,-10.775169201940042,-24.78762027831744,0.0,-50.827200228857,-10.038876435605111,0.0,0.9473684210526312,21.0,1.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,4.0,0.0,4.0,4.0,3.959100000000003,82.74080000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Hexene-3-ol,-0.59,-23.001264797368428,5.27769716489979,-23.32125929842072,2.09949139343906,0.0,-10.83242500645107,-5.554741578738528,-8.193589480247555,2705.938537585151,58294.7536533034,78.77725485721108,0.012149195607543,7.483912037037037,7.483912037037037,1.381975151171579,-3.669212962962964,0.5303772562261531,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.210909595118321,-0.389060821186114,0.389060821186114,0.210909595118321,2.857142857142857,3.857142857142857,4.428571428571429,-0.05943003215957,-0.247588434373378,-0.486817728453926,-2.59236373405638,-0.496394162958283,-2.540665051141398,-0.21352895691139,-1.119973979772305,2.240583786077644,6.080094527658866,364.90612284196686,15.861807319565798,15.408248290463863,3.408248290463863,8.164719447276847,7.362372435695795,1.4541241452319311,0.704124145231931,0.704124145231931,0.289562072615965,0.289562072615965,0.088015518153991,0.088015518153991,-0.3,4357.935463921017,0.6948290721057161,3.875438596491228,3.532503395201448,61.614908579965366,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.531038962001867,19.276888764660622,6.372924901329379,9.59530989319154,11.563052251630868,20.18715230897963,0.0,1.431199657232634,0.0,0.0,25.677759946904423,0.0,12.583110708037434,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,34.676086037826856,12.583110708037434,0.0,0.0,0.0,20.23,38.260870654941854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,85.25200396825397,0.0,0.0,3.67349537037037,0.0,0.0,-1.457754629629629,-10.758217592592594,-4.876193783068784,0.0,0.6666666666666661,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.3334,31.111799999999985,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-norbormide,-3.931,-104.38523290174064,2.537743653449906,-106.06515668216076,4.105257708246857,0.0,-10.008534321769922,-7.470831687823157,-8.739708258674845,55910.88977097926,1389788.0502770557,373.966337003994,0.47569991601481,14.476317054625136,14.476317054625136,0.6276855109710441,-4.19982331821618,0.308165708552279,511.5809999999999,486.3810000000003,511.1895916600007,190.0,0.0,0.230946338678334,-0.374773242184998,0.374773242184998,0.230946338678334,0.871794871794871,1.538461538461538,2.307692307692307,11.282955509410476,-0.096842152627521,0.5227452660399491,-2.543519533050392,0.5732828859894751,-2.578728710434089,2.54575666583514,-0.8087479591498451,3.5900697623659,1.9042138784499727,2923.4690935463154,48.3644781500588,44.06638565789146,19.066385657891463,29.41010213382704,23.30947510815949,10.954013222195668,8.047721936539766,8.047721936539766,6.089243954898033,6.089243954898033,4.6034979132501785,4.6034979132501785,-4.679999999999999,28052988533329.18,8.930276638933147,8.96174965106181,3.450994753094396,260.5957749634411,5.108808191107212,0.0,7.012892889311889,13.245559115935643,0.0,0.0,24.86684476332644,0.0,0.0,0.0,78.56109623799512,46.44278687418571,35.189844547105835,49.220183927657295,47.63717142949415,17.38746398877228,1.431199657232634,15.277770395182792,23.575830741452314,5.601050810983688,0.0,148.7375295235073,0.0,0.0,5.309813353288376,0.0,0.0,0.0,28.32232434893728,15.190125179127332,23.575830741452314,54.04220576500602,126.22277055041636,1.4118420783282,5.573104530069267,0.0,92.18,200.611688418004,16.442867148994743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.967957041894415,32.625503937732,221.38739236217208,0.0,36.2540161080502,4.54607384268369,-13.998418909058117,-20.687818307642686,-21.62818731338191,-2.456391116156663,0.0,0.0,0.151515151515151,39.0,2.0,6.0,2.0,1.0,3.0,2.0,2.0,4.0,5.0,2.0,6.0,6.0,1.0,1.0,2.0,7.0,4.289400000000002,145.57149999999982,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-RTI 6,-3.36,-66.77366882861315,1.920984727360238,-67.69258545213953,8.28336533612953,0.0,-9.4287786440763,-7.507820820129976,-8.468328879177996,20122.458573652868,470761.8321172599,219.31973421880645,0.476376293059332,13.301400673140389,13.301400673140389,0.059022345049131,-3.905232072103916,0.8926613215537511,313.36099999999965,294.209,313.15387484800056,120.0,0.0,0.25903330388149,-0.394535539801334,0.394535539801334,0.25903330388149,1.565217391304348,2.5217391304347823,3.347826086956522,10.916803357358772,-0.248274183189332,-7.937118048646483e-18,-2.560045142904407,1.048468232750426e-16,-2.676605107525901,1.424949525364972,-1.033223527057469,2.9135224628828897,2.642129233339424,1441.229799866101,32.704224112214405,30.05256455842752,11.052564558427516,18.76779728841376,15.196991749427433,5.841529863463611,3.94328261452424,3.94328261452424,2.676998449220841,2.676998449220841,1.74829555779894,1.74829555779894,-2.67,272282682.3724076,4.447032220876986,6.21362979630586,2.704608316011473,160.97606659011294,20.218441006096544,11.635725555670057,7.229704856163229,1.431199657232634,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,31.02156694794886,37.108509929090665,30.146650014828825,34.61808290840097,29.04815433754015,1.431199657232634,9.967957041894415,0.0,6.851892117295679,41.63816432681976,35.90602153316493,0.0,0.0,15.109632814989332,23.14097460818865,0.0,0.0,48.9436761314162,0.0,0.0,40.51277624795825,30.34257004146794,1.4118420783282,0.0,0.0,81.59000000000002,103.23450923068168,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,15.07676523300163,26.14593719045457,151.1648390683456,0.0,20.00590779774311,3.5036817039719512,-2.254913467197919,-5.5252411237234895,-4.804036736648915,-1.067086715693317,-18.93981719346372,0.0,0.3125,23.0,2.0,7.0,0.0,1.0,1.0,0.0,2.0,2.0,6.0,2.0,7.0,7.0,0.0,0.0,0.0,3.0,1.6287999999999991,89.46300000000004,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyl-2-pentanol,-0.49,-24.064842573536986,11.835312618296042,-24.375762542146155,2.077156192679075,0.0,-10.878783197893442,0.956542855433148,-4.961113343450001,2888.665423488285,59957.76422302198,79.31600271053878,0.0,7.567708333333334,7.567708333333334,3.673124999999999,-4.052083333333334,0.560609797591572,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210826122362341,-0.3904721816263,0.3904721816263,0.210826122362341,2.0,2.857142857142857,3.285714285714285,-3.750805820944513e-15,-0.248813003410942,-2.808013208541811e-16,-2.68181089619101,-0.062596994375689,-2.649924766647527,-3.990935564107616e-16,-1.151468052807891,2.107186601905447,6.602384022268972,356.39614600878207,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.9311862178478972,0.9311862178478972,0.238531036307982,0.238531036307982,0.088015518153991,0.088015518153991,-0.04,6675.567154836458,0.6205555800980711,2.314107219514658,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,20.076709135920737,17.819861230212858,5.601050810983688,22.92866942132007,0.0,1.431199657232634,0.0,0.0,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,51.1213873847587,0.0,0.0,0.0,0.0,20.23,38.90257696552948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.60541666666668,0.0,0.0,3.673124999999999,-3.98125,0.0,0.0,-7.951041666666669,-11.34625,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.5574,31.205799999999986,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Flucytosine,-0.972,-28.21080202,3.28579533,-28.51688642,6.378,0.0,-10.7059,-7.4201,-9.063,2270.659908,52660.278799,72.59708,0.1161,12.881851851851852,12.881851851851852,0.067129629629629,-1.347592592592592,0.49521720174319,129.094,125.062,129.033839968,48.0,0.0,0.346549889943613,-0.381044624397834,0.381044624397834,0.346549889943613,2.222222222222222,3.0,3.666666666666666,14.149011713753923,-0.140229629609287,0.502854965012108,-2.146260875451752,0.5818999198973831,-2.401934458472335,2.979839840135512,-0.6209641567577451,2.069867104707236,3.502922479400539,391.7109084936396,10.171208396324303,8.127853549972965,4.127853549972964,5.947264862732149,3.852781156986313,2.01114037048644,1.255573416714616,1.255573416714616,0.647568728314279,0.647568728314279,0.311576052930875,0.311576052930875,-1.39,637.5190682498287,2.46673863675987,1.847976372475951,1.042170728106469,55.33169917875897,10.696720245955524,0.0,15.870609853865526,0.0,0.0,5.689743398203474,0.0,9.184952231746642,4.983978520947208,0.0,0.0,0.0,6.172895210814761,1.37075855617022,9.996699838829642,5.817862777835028,0.0,9.960981791176462,0.0,0.0,5.719716975726273,22.47439663413596,0.0,0.0,11.409460373929749,10.208277825509848,0.0,0.0,9.960981791176462,0.0,5.817220841045895,1.37075855617022,10.967432394886584,4.235526234984602,0.0,0.0,71.77,23.49772222789916,9.184952231746642,0.0,10.696720245955524,0.0,0.0,0.0,0.0,0.0,4.983978520947208,5.606284791154822,39.82009259259259,0.0,13.542962962962962,0.0,-1.430277777777777,-2.23787037037037,0.0,-1.02824074074074,0.0,0.0,0.0,9.0,3.0,4.0,0.0,0.0,0.0,0.0,1.0,1.0,3.0,2.0,5.0,1.0,0.0,0.0,0.0,1.0,-0.5088,29.228100000000005,0.0,0.0,0.0,1.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-stadacaine,-3.84,-65.33758564556047,2.5788627720055173,-66.20981092366941,3.703961339950032,0.0,-9.542565847952128,-6.963739222428841,-8.253175659308493,20182.58447751493,450072.8374928089,215.72176869578053,0.202962753638424,13.269740573054287,13.269740573054287,0.944349371693121,-4.390454892930543,0.511286334188079,293.40699999999947,266.191,293.1990937240008,118.0,0.0,0.339738026946339,-0.493520438431061,0.493520438431061,0.339738026946339,1.333333333333333,2.19047619047619,2.904761904761904,-5.1491500900505586e-17,-0.249254333511595,-2.2330932336143177e-16,-2.615236170684968,-1.3391315245961011e-16,-2.658609326874989,-2.1844400017846432e-17,-1.1233108725354,2.809959895675041,4.589029676823583,1356.1898513564145,39.0330157158901,37.171958466891546,10.171958466891548,20.57702137472907,18.4414411194096,4.941441119409595,2.9324537063859872,2.9324537063859872,1.831457796174904,1.831457796174904,1.085392471675066,1.085392471675066,-1.709999999999999,831780320.020377,3.011516708255473,9.26720270079479,4.957294817571189,165.52841611165138,14.373635638450576,5.749511833283905,0.0,0.0,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,13.22481701862506,39.013438668543,46.451309199699615,33.96411814540468,51.2787441082679,11.656691562635412,0.0,0.0,0.0,40.153418271841474,31.01159958531494,23.69070761468688,0.0,5.749511833283905,9.636772684650529,5.687386274683562,5.749511833283905,0.0,32.08099514241631,4.736862953800049,0.0,87.52188796420619,18.127256122989884,0.0,0.0,0.0,38.77,112.26192886776263,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,37.010481016595946,218.3288551793362,0.0,12.325391201361168,0.0,-3.969534753716301,-4.316929476297712,-5.582326192050895,-8.435717708068836,-33.183071583896954,0.0,0.5882352941176471,21.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,13.0,0.0,0.0,0.0,1.0,3.888400000000003,86.36250000000007,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methyl-2-heptanol,-1.72,-30.39347249828196,11.904386068173126,-30.797592648959697,2.037651968424008,0.0,-10.861685150388771,1.042704967057061,-4.909478717319798,4825.1683339442,100610.01669164008,102.62995477182707,0.0,7.821875,7.821875,3.691673044217687,-4.430208333333333,0.5790050169562541,130.23099999999994,112.08699999999996,130.135765196,56.0,0.0,0.210826124223321,-0.390471997481796,0.390471997481796,0.210826124223321,1.666666666666666,2.555555555555555,3.111111111111111,-1.3999894927663782e-15,-0.248928461089798,-3.795114121495198e-16,-2.713936174071987,-0.062595584293225,-2.661108207264575,-9.272361547559388e-16,-1.160276324314749,2.331648984263365,7.039428744809021,519.0355522427618,22.707106781186543,22.408248290463863,4.408248290463863,11.31066017177982,10.862372435695796,1.9541241452319311,1.181186217847897,1.181186217847897,0.363531036307982,0.363531036307982,0.150515518153991,0.150515518153991,-0.04,80581.7888961419,0.842412434918245,3.886985048628248,7.960000000000003,83.46421884194966,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,25.970666821283817,20.076709135920737,23.302895454893736,5.601050810983688,28.411703646000948,0.0,1.431199657232634,0.0,0.0,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,69.35027141209832,0.0,0.0,0.0,0.0,20.23,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,133.20760097789116,0.0,0.0,3.691673044217687,-4.269175170068028,0.0,0.0,-17.18925595238096,-11.940842899659868,0.0,1.0,9.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,8.0,0.0,0.0,0.0,0.0,2.3376,40.439800000000005,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hexamethylbenzene,-5.23,-34.88857408,4.45329371,-35.48806607,0.0,0.0,-9.8545,-5.4012,-7.6278,7808.125996,178300.992047,136.873122,0.0479,7.668660241874527,7.668660241874527,1.5067129629629612,-3.582601095993955,0.547112658842208,162.27600000000015,144.13199999999998,162.140850576,66.0,0.0,0.027984917232065,-0.044726775471347,0.044726775471347,0.027984917232065,0.5,0.6666666666666661,0.75,1.3700630420899411e-16,-0.246171923577008,-1.731152621763618e-16,-2.483269238812858,-1.4556694389646172e-16,-2.353144433912728,-8.032165193804182e-17,-0.970963501108916,2.373432990609839,4.865260720616098,604.9441782234748,24.46410161513776,24.0,6.0,12.732050807568877,12.0,3.0,2.25,2.25,1.5,1.5,0.75,0.75,-0.78,355086.9362921474,1.3725691244077711,2.92985713341454,1.155447255440044,100.91052480889716,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,74.49206165395604,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,0.0,41.11135270377408,0.0,33.380708950181976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.11135270377408,58.05436296124599,0.0,0.0,0.0,0.0,0.0,74.49206165395604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,138.03588435374155,0.0,0.0,0.0,-9.040277777777776,0.0,0.0,0.0,-21.495606575963727,0.0,0.5,12.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.0,3.537120000000002,54.86400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Thymol,-2.22,-32.63186066912546,4.274665686691828,-33.14550675905458,1.984685772031788,0.0,-10.090986363357285,-5.816292490320809,-7.953638735140116,5842.748704866054,134659.1931990685,118.56668832691405,0.043883399225664,8.053660241874528,8.053660241874528,0.998209561602417,-3.553859953703704,0.6522740358347691,150.22100000000012,136.10899999999998,150.104465068,60.0,0.0,0.293108247605864,-0.507654836000017,0.507654836000017,0.293108247605864,1.727272727272727,2.636363636363636,3.272727272727273,-1.7524818149323231e-16,-0.247485643293661,-1.2656290106385986e-16,-2.538742697225715,-1.708285308623258e-16,-2.399713373499523,1.074814124303041e-17,-1.075887973818241,2.371870359527159,4.143002003802921,652.39609293602,20.171208396324303,19.408248290463863,5.408248290463863,10.924756148408916,9.612372435695796,2.704124145231931,1.8291241452319311,1.8291241452319311,1.028093108923948,1.028093108923948,0.565077590769957,0.565077590769957,-0.98,73774.65566273277,1.412976017071535,2.951611860781723,1.732031309178133,87.44166258975598,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,25.78862164991795,29.915171493716045,13.7075855617022,4.11227566851066,22.92866942132007,0.0,1.431199657232634,0.0,0.0,26.44963403725012,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,6.851892117295679,48.54450613356133,18.127256122989884,0.0,0.0,0.0,20.23,61.45330497691789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,104.9345171957672,0.0,0.0,4.073449074074073,-2.215339191232047,-4.665587207105066,-3.450300925925924,0.0,-10.176738945578233,0.0,0.4,11.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,1.0,2.824020000000002,46.93280000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pteridine,0.02,-26.56306899,0.98368512,-26.94763728,3.103,0.0,-10.079,-9.0953,-9.5872,3218.268522,78700.418988,89.430726,0.9258,7.353518518518518,7.353518518518518,0.010185185185185,-0.338953136810279,0.520879804431519,132.12600000000003,128.094,132.043596128,48.0,0.0,0.180755931855254,-0.24966012948719,0.24966012948719,0.180755931855254,1.2,2.1,3.1,12.9862152844966,-0.088822229281128,0.934373035593804,-2.041097500870563,0.9648955516259732,-2.004911502939254,3.521058835989993,-0.379209481436833,2.083229161656322,2.885262576760057,514.6479306436569,10.292528739883943,8.788854381999831,4.788854381999832,6.57538740046941,4.538854381999832,2.538854381999832,1.554837387624884,1.554837387624884,0.959016994374947,0.959016994374947,0.565065778087482,0.565065778087482,-1.5799999999999992,1472.8430172910196,2.574037504358776,1.982580223575813,0.6994993182907271,62.61154157568947,0.0,13.190830987752708,5.647177220767728,0.0,0.0,0.0,0.0,19.93591408378884,0.0,0.0,0.0,0.0,12.345790421629522,10.28517087932542,5.483034224680881,11.16387793838399,0.0,19.93591408378884,0.0,0.0,0.0,24.82205734641051,0.0,0.0,0.0,0.0,0.0,0.0,19.93591408378884,0.0,0.0,5.483034224680881,24.82205734641051,0.0,11.16387793838399,0.0,51.56,0.0,0.0,0.0,35.9859352847945,0.0,0.0,0.0,0.0,0.0,19.93591408378884,5.483034224680881,28.88113000755857,0.0,14.303813303099018,0.0,0.053703703703704,0.0,0.0,-1.238647014361298,0.0,0.0,0.0,10.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,0.419799999999999,35.12800000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Parathion,-4.66,-57.62800553038482,1.387923788377653,-58.222388410601376,9.342914449298537,0.0,-10.46884228542232,-9.08086931024922,-9.770147846879349,14315.907632450831,395445.5383448748,187.01338282459247,0.479343010015937,11.010464325645827,11.010464325645827,1.22804132075236,-5.22281391723356,0.435980904886701,291.26499999999976,277.153,291.0330301780004,100.0,0.0,0.380044537389451,-0.424120729587646,0.424120729587646,0.380044537389451,1.444444444444444,2.0,2.444444444444444,11.122196581400935,-0.249073853243911,7.877436915508969e-17,-2.46137238509504,4.0824726883100526e-17,-2.425181249025388,0.8403396668179831,-1.055381755466815,2.533181820187478,3.724128488926005,901.6906402644772,25.662772227887025,22.34391693378309,10.054840705710737,13.97345019190132,10.931424348456106,6.487462950146882,2.360039747551432,5.143830282556387,1.289424039786034,2.996213197956018,0.7108718723092431,1.808389555101675,-1.01,1408195.7738422195,4.523214193005456,6.797884586240475,4.343346752924327,129.93429809366614,4.5237471617118175,5.749511833283905,0.0,0.0,5.687386274683562,6.718607232363179,19.161812592189207,0.0,0.0,0.0,0.0,25.78862164991795,32.11624484098655,29.00734998401201,37.68517232033621,24.212849595685388,0.0,0.0,0.0,13.70378423459136,13.117970485832576,34.28399309941875,0.0,5.749511833283905,4.5237471617118175,5.687386274683562,5.749511833283905,6.718607232363179,18.04128153465025,20.85435041206228,10.114318268765572,32.894404020974434,24.16967483065318,0.0,0.0,0.0,70.83000000000001,74.07024594022543,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,35.521223036733545,117.73985672124428,4.749529845888974,9.782423004893468,11.010464325645827,-1.265619252330562,-1.239243512219703,-4.9847630070546725,0.0,-19.82042590384537,0.0,0.4,18.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,8.0,9.0,0.0,0.0,0.0,1.0,3.271100000000002,71.26140000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methane,-0.9,-4.1749394,17.36653461,-4.24730231,0.0,0.0,-12.6223,4.7443,-3.939,123.067956,2291.958881,16.717963,0.0,5.9375,5.9375,2.5,-2.5,0.35978493788397,16.042999999999996,12.011,16.031300127999998,8.0,0.0,0.019389472798268,-0.077557891193075,0.077557891193075,0.019389472798268,4.0,4.0,4.0,-0.320375808673871,-0.320375808673871,-2.037194632998525,-2.037194632998525,-1.9271763746263184,-1.9271763746263184,-1.104730321660715,-1.104730321660715,0.7219280948873621,3.023715784073817,19.11941547876375,4.5,4.5,0.5,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.609640474436811,0.0,0.0,0.0,14.359133028500802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.33085933326198,0.0,5.483034224680881,0.0,5.483034224680881,0.0,0.0,0.0,0.0,7.33085933326198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.813893557942858,0.0,0.0,0.0,0.0,0.0,7.33085933326198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,23.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.5,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6361,6.731,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-1-Nitronapthalene,-3.54,-35.9416751,1.98421503,-36.47153386,8.19,0.0,-10.9369,-8.9527,-9.9448,5838.407506,145090.138823,121.364407,0.4204,11.04735733182162,11.04735733182162,0.41324074074074,-0.9695578231292512,0.491169986835067,173.17100000000005,166.11499999999998,173.047678464,64.0,0.0,0.276686118433947,-0.258290369409438,0.276686118433947,0.258290369409438,1.153846153846153,1.846153846153846,2.615384615384615,12.430377446431327,-0.092704518822067,0.554989809520244,-2.192155953520095,0.6172390775795641,-2.034065159781307,3.248598145878187,-0.432181958911873,2.388594840157859,3.26890730028858,766.5108752638997,15.350852961085886,13.263710176427685,6.263710176427685,9.196152422706634,6.838755169420089,3.33875516942009,2.230716582835027,2.230716582835027,1.475279284147539,1.475279284147539,0.936234038251281,0.936234038251281,-1.899999999999999,20933.64517914348,3.103837614100491,2.860302315242297,1.241845167819194,84.60083687490662,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,30.21209353831648,11.428642922128091,6.042418707663295,19.904845156474003,14.51862094200921,16.459834703613154,0.0,0.0,0.0,0.0,0.0,52.41124922240864,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,10.114318268765572,9.59530989319154,42.29693095364306,0.0,10.772448428929591,0.0,43.14,63.68007670607389,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,53.166583522297806,0.0,10.077799508692369,10.126709183673473,-0.8814814814814811,0.0,-4.822944066515494,0.0,0.0,0.0,0.0,13.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,2.748000000000001,50.60240000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-2-pentanone,-0.67,-23.032422384467235,3.823721244985226,-23.34360398960482,4.08248549423068,0.0,-10.70349840982093,-6.879774157407653,-8.791623744598896,2609.3817822233136,55870.76556143215,76.06986752484727,0.051777734125558,11.626527777777778,11.626527777777778,2.262847222222222,-3.920138888888889,0.5150193170931491,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.132118496962899,-0.299728417036899,0.299728417036899,0.132118496962899,2.285714285714285,3.1428571428571432,3.571428571428571,-7.625286902041105e-17,-0.248983986081287,-2.061274259219109e-16,-2.593974190110769,-2.123400460045255e-16,-2.55145964907736,-8.40513952898988e-17,-1.112542477891302,2.092668235275297,6.226610834507694,357.88657283331304,16.077350269189626,15.408248290463863,3.408248290463863,7.904700538379251,7.454124145231932,1.4541241452319311,0.829124145231931,0.829124145231931,0.352062072615965,0.352062072615965,0.056765518153991,0.056765518153991,-0.33,2940.198870561793,0.6867819186500671,2.7794902323950472,2.375467372134038,61.585129701870144,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,13.22481701862506,22.343060359405715,0.0,21.24363985811446,5.783244946364939,0.0,0.0,5.893957685363079,26.928601253216417,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.893957685363079,43.37770392725909,0.0,0.0,0.0,0.0,17.07,38.60580388494444,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.32835648148148,0.0,11.626527777777778,0.0,0.0,-6.182986111111111,0.0,-3.850462962962964,-11.00476851851852,0.0,0.833333333333333,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.6215000000000002,30.13599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-isoguanine,-3.401,-32.008979221132265,3.144184223066425,-32.406449836653664,9.33899550969532,0.0,-10.055373035035773,-6.91114527651844,-8.483284016851178,3715.323413265959,87716.8603483674,94.08566603305388,0.137554723481559,7.435612244897959,7.435612244897959,0.059444444444444,-0.407842025699167,0.476971328424062,151.12900000000005,146.089,151.04940978,56.0,0.0,0.317544756973551,-0.478908095243953,0.478908095243953,0.317544756973551,1.9090909090909087,2.909090909090909,3.727272727272727,14.07196640947412,-0.140247803492415,0.651103069915693,-2.14194533851913,0.6585572560950811,-2.361286171915769,2.881799861002338,-0.749874579801128,2.531081187197705,2.823034700378744,541.4791776214342,11.869879009073571,10.144316267963651,5.144316267963653,7.540912557858761,4.966474401945479,2.716585324981742,1.82560817458495,1.82560817458495,1.144402387854981,1.144402387854981,0.712402963986386,0.712402963986386,-1.85,4710.34208937493,2.647957716563736,1.81528336001917,0.7592026919690411,68.40098911997605,15.80552843706274,6.887459273786482,15.700566233587358,0.0,1.431199657232634,6.010464839586836,0.0,4.983978520947208,9.967957041894415,0.0,0.0,0.0,0.0,6.303371713966227,10.715092982262036,16.981740716219015,1.431199657232634,19.92893883307088,0.0,0.0,5.719716975726273,6.303371713966227,0.0,6.010464839586836,5.719716975726273,5.817862777835028,6.010464839586836,0.0,26.468946681410724,0.0,0.0,1.37075855617022,6.303371713966227,4.235526234984602,11.16387793838399,0.0,100.71,12.313836553553063,0.0,0.0,22.701457691945294,4.977003270229252,0.0,0.0,0.0,0.0,20.06074375394884,7.037484448387457,35.510846560846566,0.0,11.381738473167044,4.024979213907785,0.005694444444445,-0.284027777777777,-0.398055555555555,-0.407842025699167,0.0,0.0,0.0,11.0,4.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,5.0,3.0,6.0,2.0,0.0,0.0,0.0,2.0,-0.3593,37.7609,0.0,0.0,0.0,1.0,0.0,4.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-bromadiolone,-4.445,-96.35086076781651,2.688082422560399,-97.83160806590271,11.306412237715342,0.0,-10.556311692724728,-7.868166609223002,-9.212231629182012,49224.83022262965,1320819.2222148224,353.17688132920915,0.368012170187918,14.061816677895942,14.061816677895942,0.330274580157719,-4.454340679370671,0.229590088676009,527.4140000000007,504.23000000000025,526.0779713160006,174.0,0.0,0.343353675114928,-0.506591985691987,0.506591985691987,0.343353675114928,0.8857142857142851,1.5428571428571431,2.228571428571428,11.282955509410463,-0.167468627102525,0.5436659233961391,-2.56732032437373,0.6050028097619781,-2.479679112159674,2.86237318987133,-0.98167221102468,3.18111317727564,2.051415027862458,2598.890863002559,44.20977761167955,40.01095763486468,18.596954173979384,26.661525676078632,20.776099543592,10.252601232221624,6.565874223381639,7.358872492938991,4.441185402154683,4.837684536933358,2.8887846614886152,3.087034228877952,-3.669999999999998,1096148621210.502,8.470738261872416,9.9027087867175,4.7843298210804726,243.28919266681444,14.634767319267771,11.332531974926148,0.0,1.431199657232634,1.431199657232634,5.625586319077987,0.0,4.794537184071822,0.0,0.0,94.48138709757217,52.79640569877054,14.478952869706152,41.70334774417576,43.420696998842416,26.899188254056384,2.862399314465268,0.0,0.0,18.346900613642447,0.0,134.30431552434928,0.0,16.876414816677897,5.625586319077987,0.0,5.749511833283905,15.929943897949348,13.080015696679691,0.0,0.0,63.82318476830812,116.40552566723365,0.0,22.096147339501027,0.0,70.67,171.22961861087245,10.277571408752705,0.0,4.472719515832414,0.0,0.0,0.0,0.0,0.0,26.147560280163773,30.58244570641235,202.0621801248092,2.892870911447747,14.061816677895942,8.10428417267911,-9.521084202482449,-5.6330410649794445,-19.305451067655373,-8.661575551714673,0.0,0.0,0.1,35.0,2.0,4.0,0.0,0.0,0.0,4.0,1.0,5.0,4.0,2.0,5.0,8.0,0.0,0.0,0.0,5.0,7.183700000000006,141.58859999999984,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Nitromethane,0.26,-14.63267671,3.79387537,-14.72999774,5.134,0.0,-12.2815,-8.4876,-10.3846,461.460858,9597.944164,30.631114,0.0639,9.26388888888889,9.26388888888889,1.3125,-3.027777777777777,0.289538441491982,61.04000000000001,58.016000000000005,61.016378336,24.0,0.0,0.193997323882585,-0.26483732574805,0.26483732574805,0.193997323882585,2.5,2.75,2.75,11.743518051137606,-0.243202301064188,3.0814879110195774e-33,-2.061605745508547,0.0,-2.284153935790683,0.0,-1.064970773150513,1.314320486706178,3.791118417086966,85.42592196522058,6.077350269189626,4.763710176427685,1.763710176427684,2.943375672974064,2.08875516942009,0.5887551694200891,0.257109785085048,0.257109785085048,0.0,0.0,0.0,0.0,-0.6000000000000001,17.086166327180322,0.6716049382716041,0.8166666666666661,0.622222222222221,27.607138250832783,0.0,4.11227566851066,6.975826900282246,0.0,0.0,0.0,10.114318268765572,0.0,0.0,0.0,0.0,0.0,4.923311048817671,0.0,9.035586717328332,0.0,0.0,0.0,0.0,0.0,6.975826900282246,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,11.899137949099917,0.0,10.114318268765572,4.11227566851066,0.0,0.0,0.0,0.0,43.14,11.899137949099917,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.11227566851066,18.0625,0.0,7.951388888888889,9.26388888888889,0.0,0.0,0.0,0.0,-3.027777777777777,0.0,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,-0.1071,12.9184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Triallate,-4.88,-53.49943447338656,3.186912727550881,-54.01001436021741,5.827507782571925,0.0,-10.528785034161798,-7.341896450332023,-8.93538688423363,15112.876739019734,438002.9884052028,188.1575965225824,0.130577468610924,13.007396856890905,13.007396856890905,0.7137500000000001,-4.327715183295543,0.740153362518804,304.6699999999997,288.542,303.0018181720004,94.0,0.0,0.281949711377989,-0.328746559111523,0.328746559111523,0.281949711377989,1.375,1.875,2.25,6.112007620270149e-15,-0.249141064531125,-1.355325320823298e-16,-2.689547310486835,5.769823711081857e-17,-2.737607378662439,4.139552347124162e-16,-1.103935282879101,2.482388761254571,7.467606634375246,683.1240018926446,26.51650785794505,23.397603595455365,10.481887014438456,13.603894828266744,11.350139538459572,5.300529538414981,2.077048500963045,4.161895161375657,1.023655594247811,2.6539918594230283,0.467055512121299,1.342168090193572,0.429999999999999,737964.530945759,3.95986749235634,7.697715482759438,5.667271442753093,138.7679195041571,4.899909730850478,4.491468174157927,0.0,0.0,5.239211713172287,0.0,4.794537184071822,0.0,0.0,0.0,46.56470462008866,27.40756846918272,36.931361608232535,7.773803464454038,26.726674082795338,51.80391633326095,0.0,4.899909730850478,0.0,39.443353405882,5.704956885150159,9.523754526271524,0.0,0.0,0.0,4.794537184071822,0.0,46.56470462008866,27.879863265872217,0.0,0.0,49.33970536790628,9.523754526271524,0.0,0.0,0.0,20.31,76.57307121071757,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.73495656942112,120.88563763262506,15.535054589737122,12.030017636684304,-3.288830939783318,-3.17608339632149,0.0,-8.655430366591084,0.0,-16.41369848968395,0.0,0.7000000000000001,16.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,6.0,8.0,0.0,0.0,0.0,0.0,4.843900000000003,74.55000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,5-Hexadiene ",-2.68,-17.877148679755805,5.111521694666925,-18.20458008839968,0.174850108503111,0.0,-10.692473742089383,-5.580937774697459,-8.136730120547602,2183.602055512029,49078.80550378576,73.49403911055389,0.017751275691643,7.274537037037037,7.274537037037037,1.21001275510204,-3.100925925925926,0.361191601571957,82.14599999999994,72.06599999999999,82.07825032,34.0,0.0,0.056970945601875,-0.103071830783459,0.103071830783459,0.056970945601875,1.666666666666666,2.166666666666666,2.5,-0.078678470323074,-0.180926605621244,-0.66240627354279,-2.455798055002972,-0.6101877297666031,-2.3046741427668023,-0.240442280104532,-0.938464525841334,2.1388233266548182,5.664929984268615,295.2184172518226,13.309401076758505,13.0,3.0,6.958118550994048,6.25,1.25,0.5,0.5,0.1875,0.1875,0.0625,0.0625,-0.52,1336.764579159261,0.5245651842129361,4.480000000000002,3.480000000000001,53.234460537122246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.062077924003734,12.104143492071133,12.74584980265876,5.483034224680881,8.224551337021321,13.7075855617022,0.0,0.0,0.0,0.0,12.74584980265876,0.0,25.16622141607487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.45343536436096,25.16622141607487,0.0,0.0,0.0,0.0,37.91207121873363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,70.25428476946334,0.0,0.0,0.0,0.0,0.0,-2.46574074074074,-6.201851851851853,-2.420025510204081,0.0,0.333333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,2.1386,29.627999999999982,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Androstenedione,-3.69,-62.13733927996452,2.925393210417303,-62.98729797916615,7.103697707866258,0.0,-10.503628402123097,-7.578218995102772,-9.040923698612934,19239.55657879367,439401.5661648446,206.9256740625904,0.241713587918244,13.941007311875364,13.941007311875364,2.18732560153691,-5.300587679516254,0.671937908723069,286.41499999999945,260.20699999999994,286.19328007200073,114.0,0.0,0.155197290437228,-0.29908721124391,0.29908721124391,0.155197290437228,1.142857142857142,1.952380952380952,2.761904761904762,3.891919023120325e-18,-0.245986679477044,-1.0474295384223227e-16,-2.937554170443451,-1.076046897542507e-16,-2.865527830481833,-1.9847825945729534e-17,-1.14040960779959,2.9412626858734603,2.634794457399182,1530.484516098931,37.809401076758505,36.316496580927726,10.316496580927726,20.09209314720961,18.908248290463863,5.908248290463863,4.783248290463863,4.783248290463863,3.556186217847897,3.556186217847897,2.428608627077939,2.428608627077939,-0.92,1069408267.4445508,3.034669089735235,4.301117858908269,1.708386670326847,163.4475586451179,0.0,5.783244946364939,5.783244946364939,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,67.38648467949785,52.42980417631108,1.37075855617022,45.228796828569386,11.566489892729878,0.0,0.0,28.5118539948828,64.68718344522638,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,9.589074368143644,28.5118539948828,100.326905905652,11.625176276104837,0.0,0.0,0.0,34.14,116.39070360894392,13.701350036654302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.52744679191505,225.54127486253665,0.0,27.04386491868454,0.0,-12.272997291509204,-20.90452630280508,-2.18732560153691,-38.327688597043775,-9.475935321659533,0.0,0.7894736842105261,21.0,0.0,2.0,4.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,3.0,0.0,3.0,4.0,4.087400000000003,81.71700000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Mebendazole,-3.88,-61.92503743,2.74527803,-62.8207057,5.965,0.0,-10.6599,-7.9146,-9.2873,16802.705513,409936.713726,204.046888,0.317,13.19199318782201,13.19199318782201,0.168306458385823,-3.227881692998001,0.72749043527813,295.2979999999998,282.194,295.0956912760004,110.0,0.0,0.413189963373063,-0.452571857172865,0.452571857172865,0.413189963373063,1.318181818181818,2.136363636363636,2.909090909090909,11.996066445615064,-0.243158038486597,0.523007408065033,-2.244170411212937,0.57271815914523,-2.368784303033018,2.714423757691976,-0.946626790635886,3.103896546395943,2.273672933675161,1387.1496178356126,26.72916813859674,23.566385657891463,10.566385657891464,16.006501492260377,12.052564558427518,5.6581373674276,3.779717529141213,3.779717529141213,2.429935046774848,2.429935046774848,1.533091151406846,1.533091151406846,-3.149999999999999,23417999.312558938,5.241679339513756,5.687866047153692,2.665641780894163,144.0609779823075,9.7138662240293,0.0,8.60692910302134,5.948339280986494,0.0,6.093240070938415,10.104350537360196,9.77851570501903,0.0,0.0,30.21209353831648,18.127256122989884,11.126902983393991,33.14969801198753,32.22796559647251,28.858225733522367,0.0,9.960981791176462,0.0,0.0,12.347765812170964,59.46625264470035,0.0,0.0,5.309813353288376,10.742876465058316,0.0,0.0,28.875419267362403,4.736862953800049,0.0,30.99978428533823,48.33934966130636,2.823684156656401,11.033401435232523,0.0,84.07999999999998,95.36243083710534,9.589074368143644,0.0,10.286816623517629,0.0,0.0,0.0,0.0,0.0,9.720841474747257,17.90202827452882,104.26936422006344,0.0,28.918102778736863,-0.237213086770265,-2.961882463793087,-2.289120988973081,-6.951363401450466,-1.770005364815416,0.0,-3.227881692998001,0.0625,22.0,2.0,6.0,0.0,0.0,0.0,2.0,1.0,3.0,4.0,2.0,6.0,4.0,0.0,0.0,0.0,3.0,2.972200000000001,81.99590000000002,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Chloropham,-3.38,-43.19565724508684,4.013386270956982,-43.73993557299695,5.460933297974452,0.0,-10.685776928177868,-6.672362508289034,-8.679102570903822,8400.102201017758,211745.80367741256,141.67146753074672,0.066331410681488,12.042760298563866,12.042760298563866,0.352384259259259,-3.718534462396071,0.8188192037855181,213.6640000000001,201.568,213.055656304,76.0,0.0,0.411370984862655,-0.446591942781019,0.446591942781019,0.411370984862655,1.8571428571428568,2.6428571428571432,3.357142857142857,10.653783736489157,-0.244766514797585,1.0137475272425891e-16,-2.5069195382015312,1.284572744021091e-16,-2.533861436229256,0.628159044269708,-1.085394406586346,2.482212187824789,3.40385234940847,687.1869266471201,20.82590893470356,18.64167464943691,7.397603595455366,11.469920232051184,9.195781863200324,3.626532740709593,1.971486170145868,2.349450643155095,0.9737572946612092,1.162739531165823,0.569096893641696,0.705845724630428,-1.219999999999999,142578.26806865592,2.8881439182969952,4.861820261080434,3.661951241687633,104.9370699513758,4.736862953800049,0.0,1.4118420783282,0.0,0.0,6.093240070938415,5.309813353288376,4.794537184071822,0.0,0.0,17.643358597895812,31.831040357581244,18.93457092544621,12.933810807801088,26.021586334072484,23.381566235854493,0.0,0.0,0.0,19.783802261541343,5.309813353288376,29.192308144394502,0.0,0.0,5.309813353288376,10.481923458755384,0.0,11.600939890232516,12.173258097888404,4.736862953800049,0.0,28.782128352463776,24.16967483065318,6.434475392069527,0.0,0.0,38.33,60.756736751557824,4.794537184071822,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,4.736862953800049,28.09112608643313,92.54371015561574,5.629618777294867,12.042760298563866,-1.009949530738221,-0.931079931972788,0.0,-3.33379861898463,-5.7023795745149926,-7.211103797486072,0.0,0.3,14.0,1.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,4.0,4.0,0.0,0.0,0.0,1.0,3.296900000000001,56.691700000000026,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 12,-4.114,-56.981372620581375,2.530039962753107,-57.75778181106071,1.841966676800478,0.0,-10.153431836458484,-7.623377209663817,-8.888382322689466,15538.727694784277,394489.7207904392,194.5883339200406,0.349154812637298,13.367441893424033,13.367441893424033,0.024558453010834,-3.498591387944067,0.7572370793475881,288.7379999999997,275.634,288.0777887160004,102.0,0.0,0.261388051108805,-0.308845942517327,0.308845942517327,0.261388051108805,1.45,2.35,3.15,11.576853012348812,-0.248250233360356,1.0956209760918991e-16,-2.486819807403132,0.059084998261119,-2.516193782816071,2.605325196917586,-1.033212769431276,2.752005464884291,2.6625240647728363,1179.640659777692,25.41976706183824,22.57506714547292,10.330996091491375,14.83512864870579,11.629174359236336,5.5071388322455626,3.584816889008464,3.94282997645878,2.504698322208431,2.683704865933589,1.665990341428182,1.793290060591684,-2.139999999999999,6047972.329957611,4.701771042905422,4.756465263886079,1.8205539243237352,139.63080276102494,9.799819461700956,10.97097259472782,5.817862777835028,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,11.600939890232516,31.02156694794886,30.611650244774708,18.104630547231658,22.61439841428468,34.83123144993763,0.0,9.967957041894415,0.0,6.851892117295679,23.272506046299146,41.059131350057726,0.0,0.0,9.799819461700956,17.323111830353618,0.0,11.600939890232516,29.34782335584412,0.0,0.0,35.02974202327736,30.34257004146794,5.153109816892792,0.0,0.0,49.330000000000005,84.61400161165673,4.794537184071822,0.0,9.799819461700956,0.0,0.0,0.0,0.0,0.0,9.967957041894415,29.42080112044537,102.753979622456,5.870175212060131,20.833172871000247,-0.735381288317796,-1.973806216931216,-3.478410021415974,-3.754706702639902,-0.934184198370706,-10.386394833396327,0.0,0.214285714285714,20.0,0.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,0.0,6.0,3.0,0.0,0.0,0.0,3.0,2.878000000000001,78.89750000000004,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Carbaryl,-3.224,-42.39670518,3.1587213,-43.04722315,4.04,0.0,-10.3461,-7.1874,-8.7667,8548.985236,207546.742933,146.174271,0.1392,11.872090734441924,11.872090734441924,0.45350529100529,-3.173070265915009,0.7695670306859661,201.22500000000008,190.137,201.078978592,76.0,0.0,0.4118597328988,-0.409697067607981,0.4118597328988,0.409697067607981,1.4,2.2,3.066666666666667,11.203186770668278,-0.244027212294967,0.180204011689653,-2.321371849978281,0.395175321084562,-2.570557709550234,2.168943081726316,-0.9454722734318912,2.560410825795175,2.8415286525269883,916.2433409649576,20.13531001146206,18.263710176427686,7.263710176427685,11.801324138229171,9.256799626695711,3.809586031195752,2.433897135891275,2.433897135891275,1.558752487582872,1.558752487582872,0.976240613432752,0.976240613432752,-2.029999999999999,269900.58637954685,2.9805141788889173,4.002881593971449,1.90830321656312,103.1806135272683,10.046676307088426,5.749511833283905,1.4118420783282,0.0,0.0,6.093240070938415,0.0,4.794537184071822,0.0,0.0,36.25451224597977,11.428642922128091,16.474326783257702,9.59530989319154,24.65082777790227,16.865688499868007,0.0,5.309813353288376,0.0,0.0,6.975826900282246,42.29693095364306,0.0,5.749511833283905,10.046676307088426,4.794537184071822,5.749511833283905,0.0,13.06906697122066,0.0,0.0,13.7075855617022,42.29693095364306,1.4118420783282,10.772448428929591,0.0,38.33,77.19777154036561,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.856290593830447,87.50183812568237,0.0,11.872090734441924,-1.4566184807256222,0.0,-0.8199074074074071,-5.108908480830602,-1.73209089191232,-3.173070265915009,0.0,0.083333333333333,15.0,1.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,1.0,3.0,2.0,0.0,0.0,0.0,2.0,2.558,59.03170000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyne,0.29,-5.2081701,7.28243478,-5.3689446,0.0,0.0,-11.421,-4.1385,-7.7797,204.866482,5166.12892,22.98026,0.0017,5.902777777777779,5.902777777777779,1.597222222222222,1.597222222222222,0.332926298304779,26.038,24.022,26.015650064,10.0,0.0,0.123544287428693,-0.123544287428693,0.123544287428693,0.123544287428693,2.0,2.5,2.5,-0.077112859107484,-0.086629928225504,-0.798271049567225,-1.4091324509994632,-0.75122711680326,-1.327461757701427,-0.212214255048303,-0.278092164112423,1.3709505944546692,2.8258401285415222,40.793987519471216,3.414213562373095,3.0,1.0,1.914213562373095,1.25,0.25,0.0,0.0,0.0,0.0,0.0,0.0,-0.44,6.854752972273345,0.0746484375,0.559999999999999,-4.712727272727272,16.913359534421055,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.79880306964389,0.0,0.0,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.79880306964389,0.0,0.0,0.0,0.0,0.0,0.0,12.79880306964389,2.74151711234044,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.79880306964389,0.0,0.0,2.74151711234044,11.805555555555555,0.0,0.0,0.0,0.0,0.0,0.0,3.194444444444444,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.249399999999999,9.89,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,5-Dimethylpyridine",0.38,-22.49845266,3.34465766,-22.88050919,3.196,0.0,-9.9197,-6.5751,-8.2474,3003.773888,70334.901721,86.065365,0.0986,7.53949074074074,7.53949074074074,0.7364583333333331,-2.796759259259259,0.491387776917636,107.15599999999996,98.084,107.073499288,42.0,0.0,0.084267193601884,-0.264181802251983,0.264181802251983,0.084267193601884,1.5,2.125,2.625,3.7928310051728174e-16,-0.24593496423756,-0.008392784285805,-2.311184721120803,2.0587821241096185e-17,-2.200016129820877,-1.6219411619651542e-32,-0.947377381004762,1.9415411445379591,3.671775056475177,405.8783081910509,13.593858127134675,12.947213595499958,3.9472135954999583,7.459230991019563,6.447213595499958,1.947213595499957,1.210410196624968,1.210410196624968,0.5854101966249681,0.5854101966249681,0.320655948031231,0.320655948031231,-0.8500000000000001,2174.526081882514,1.036838750491234,1.94826211591866,1.059403087580996,62.02566983074704,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,0.0,0.0,6.042418707663295,24.83068721798535,20.57034175865084,4.11227566851066,12.33682700553198,0.0,0.0,4.983978520947208,0.0,13.70378423459136,0.0,29.515112112686808,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,0.0,13.70378423459136,23.46372998892597,18.38820912929281,0.0,0.0,0.0,12.89,43.21889634727817,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.983978520947208,12.33682700553198,64.9762037037037,0.0,3.260601851851851,0.0,-1.472916666666666,0.0,-0.8240740740740731,-1.5129629629629622,-5.593518518518518,0.0,0.285714285714285,8.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0,1.6984400000000002,33.71099999999999,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Cyclohexadiene",-2.06,-16.87871906,4.67533771,-17.18531674,0.0,0.0,-10.0461,-5.3708,-7.7084,1888.469641,43988.568193,68.364716,0.0231,7.244907407407407,7.244907407407407,0.8856481481481481,-2.528009259259259,0.389662726223323,80.12999999999995,72.06599999999999,80.062600256,32.0,0.0,0.057589320516932,-0.08444068375359,0.08444068375359,0.057589320516932,1.166666666666666,1.5,1.833333333333333,-0.072630176987118,-0.168865795994042,-0.548015102181825,-2.4422261183458502,-0.503936628527893,-2.279751157536093,-0.207278563715894,-0.8078785468009421,2.105077893100457,3.457991490467364,273.74066710950257,11.309401076758505,11.0,3.0,6.130768281804421,5.5,1.5,0.75,0.75,0.375,0.375,0.1875,0.1875,-0.52,768.3534309816667,0.605280666379029,1.8066556556023232,0.71272417283819,49.418688383257376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.208286984142266,12.74584980265876,5.483034224680881,5.483034224680881,10.96606844936176,0.0,0.0,0.0,0.0,12.74584980265876,0.0,24.208286984142266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.71191825202052,24.208286984142266,0.0,0.0,0.0,0.0,36.95413678680102,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,57.76527777777777,0.0,0.0,0.0,0.0,0.0,-3.542592592592592,-5.056018518518518,0.0,0.0,0.333333333333333,6.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.8926,27.51399999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Mecarbam,-2.518,-64.06526085,2.71744926,-64.66839009,7.027,0.0,-10.4675,-7.75,-9.1088,18938.438931,530802.20694,212.419362,0.2206,12.848198932350718,12.848198932350718,0.890269235008817,-5.362856250524898,0.634224467696556,329.3799999999997,309.2200000000001,329.0520513700005,112.0,0.0,0.41575610836564,-0.449406509846543,0.449406509846543,0.41575610836564,1.31578947368421,1.947368421052631,2.473684210526316,1.761871095256629e-15,-0.249074175902492,-1.3990131960750652e-16,-2.484668993993238,-2.5738425735436157e-17,-2.5847104163713013,2.6911959832075613e-16,-1.055039775979328,2.540572590011204,6.728433900463303,937.9092304642772,32.06047793231507,28.75216522424696,11.279585577102324,16.531839498852325,13.82998615321368,7.889718160378649,2.13785551753421,7.909560732776051,1.083656976187676,4.7128883306934295,0.480506657649673,2.673018647252563,-0.14,10986820.491270004,4.197042608950204,9.715029932282086,7.269182491946857,150.7116061131362,13.784357277223684,0.0,0.0,11.60071733012956,0.0,6.093240070938415,4.794537184071822,9.6944469149223,0.0,0.0,11.38172479611316,32.36253244052568,26.16644668666532,33.60646395092035,50.78860276877177,40.88253828581978,0.0,4.899909730850478,0.0,20.55567635188704,32.35773951418127,0.0,0.0,0.0,0.0,4.794537184071822,0.0,17.075262396891215,49.25806904532166,30.38575054993415,0.0,47.97084747529147,0.0,0.0,0.0,0.0,65.07000000000001,86.88900779409992,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.784357277223684,39.22202721204306,159.44411030254523,3.842790192453117,24.127870328725304,0.0,-9.343721904656924,-2.510040154950868,0.0,-2.545017400478709,-26.877102474748234,0.0,0.8,19.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,9.0,12.0,0.0,0.0,0.0,0.0,2.632,79.78700000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Phenylethanol,-0.92,-26.28136848571522,4.71875442609625,-26.697626256255163,1.7352526666795351,0.0,-10.7884104869272,-6.069588235145422,-8.428951167102602,3706.341613166628,87005.55607471005,95.55516761143028,0.037667490806732,7.667129629629629,7.667129629629629,0.711460695389266,-3.191692649281936,0.601156081458312,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.210925145070773,-0.388712229025225,0.388712229025225,0.210925145070773,1.777777777777777,2.555555555555555,3.111111111111111,-1.3262431175747352e-15,-0.244547902172051,-0.005464514590593,-2.443259768436121,-1.206282368295725e-16,-2.345467716614791,-4.8570476173963385e-16,-1.0553486649628,2.320099289726509,3.776865448425317,480.22672064264697,15.171208396324303,14.408248290463863,4.408248290463863,8.486086652322765,7.112372435695795,2.204124145231931,1.3291241452319311,1.3291241452319311,0.727062072615965,0.727062072615965,0.363531036307982,0.363531036307982,-0.8200000000000001,7934.739570864661,1.275893527746614,2.64609747530695,1.541346769883608,69.09189636029156,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,30.21209353831648,12.415343608992677,4.11227566851066,14.304569363971307,17.44563519663919,0.0,1.431199657232634,0.0,0.0,12.931910144245666,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,6.540007848339846,0.0,0.0,30.83218864147464,30.21209353831648,0.0,0.0,0.0,20.23,48.70745517425914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,73.261867441421,0.0,0.0,3.886100718065003,-0.8810185185185181,0.0,-4.020164399092969,-3.055092592592592,-3.191692649281936,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,1.7399,37.07580000000001,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dichloropropane",-1.6,-18.59067544867496,6.436357542044156,-18.72889951753968,2.460203187985048,0.0,-11.36937291819926,-4.933008661305726,-8.151180641573852,1816.700916174916,55633.657979879004,64.10683569936606,0.004721671435648,6.925154320987654,6.925154320987654,2.777970679012345,-2.944637345679012,0.454926628978462,112.98699999999998,106.939,111.984655552,32.0,0.0,0.048129976412892,-0.125125114037675,0.125125114037675,0.048129976412892,2.6,3.2,3.2,2.731199772734427e-32,-0.244475567767294,-0.061158014919997,-2.44752321675702,-5.01859955884897e-18,-2.483812948522171,1.1415421447995893e-17,-0.99881261795668,1.581285394678159,4.748408577925169,126.8868353417892,9.5,8.255928946018454,3.767786838055363,4.5,3.877964473009227,1.633893419027681,0.40847335475692,0.9754200642707612,0.082959844840439,0.463165248807031,0.0,0.0,0.58,88.55198210197693,1.04566800433103,2.798340611353712,4.58,50.50549071139301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,6.851892117295679,19.409797567802435,0.0,8.224551337021321,23.20187978046503,0.0,0.0,0.0,12.20503162470309,5.832106723373709,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,11.185246230781118,0.0,0.0,15.076443454316998,0.0,0.0,0.0,0.0,0.0,18.0371383480768,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.42643111748635,40.44983796296296,10.049004629629628,0.0,-2.804012345679012,0.0,-2.777970679012345,0.0,0.0,-2.944637345679012,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,1.8525,26.03499999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Ethyl-2-hexanal,-2.46,-28.30367827024216,2.990864958939014,-28.71568008439828,5.51168892054177,0.0,-10.915796697437983,-7.924963207596717,-9.420372733747728,4240.862151585531,93145.20677130448,98.90249274570384,0.174227787169266,11.271086073318216,11.271086073318216,1.7540509259259252,-3.747129629629632,0.41706821443298,126.19899999999993,112.08699999999996,126.104465068,52.0,0.0,0.145191409680913,-0.298269283250175,0.298269283250175,0.145191409680913,1.888888888888888,2.777777777777777,3.333333333333333,-4.445841008040374e-16,-0.249187728088053,-0.003505758596663,-2.53805222106157,-1.815917677549204e-16,-2.40014956068032,-1.8838586484755521e-16,-1.100801934209513,2.237517927569934,6.622356437848897,505.8507581295488,19.232050807568875,18.408248290463863,4.408248290463863,9.72606774342517,8.954124145231932,1.9541241452319311,0.9770620726159652,0.9770620726159652,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,-0.5900000000000001,17929.231153617886,1.007393344198944,5.544952766531714,3.949811066126856,76.43535189881467,0.0,7.632970718501461,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,26.128780881956303,18.318954332728023,16.44910267404264,1.37075855617022,23.9851569704549,6.262212162331241,0.0,0.0,0.0,32.8225589385795,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,52.01317872496262,11.625176276104837,0.0,0.0,0.0,17.07,50.70994737701556,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.89228339947088,0.0,11.271086073318216,0.0,-1.7540509259259252,0.0,-1.8335648148148151,-13.172779195011342,-7.152974537037038,0.0,0.625,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,2.3218,39.346,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Disulfoton,-4.23,-47.328245986249605,2.999027789757693,-47.78730486759912,5.558559918239798,0.0,-9.885616564946272,-6.886569387873314,-8.386071900970553,14817.5245403217,461318.8103331556,191.4784475666672,0.142661427176067,7.954982520786092,7.954982520786092,0.6178127362055931,-5.090852741559586,0.469025538498506,274.41299999999967,255.261,274.02847947800046,86.0,0.0,0.246842602561992,-0.321967975705439,0.321967975705439,0.246842602561992,1.2857142857142851,2.0,2.571428571428571,1.1617450214358609e-16,-0.249073853243908,-2.327993386092774e-16,-2.5250032334675,-1.2836513626067062e-16,-2.48550635821769,3.233347768136729e-17,-1.055021443696839,2.384214366642644,6.430252529741559,706.790513156229,27.32842712474619,25.488455047819272,9.832371981602368,13.828427124746192,12.250917469499878,7.627146057592576,1.333447309948335,7.717524960885973,0.6160695752838921,4.608137982104049,0.288589549049802,2.779623029149236,1.27,807917.2644948931,2.809191732099825,9.492720917643227,7.547184073764443,127.50343830974263,9.047494323423637,0.0,0.0,5.693537600778055,0.0,0.0,0.0,0.0,11.761884949391115,0.0,18.23361691340884,31.215597208380167,31.97129211285361,18.601004710513457,35.09190689065782,40.64400343492098,0.0,0.0,0.0,20.55567635188704,30.232841141283053,0.0,0.0,0.0,0.0,0.0,0.0,28.83714734628233,30.232841141283053,20.85435041206228,0.0,46.60008891912125,0.0,0.0,0.0,0.0,18.46,79.62566483945241,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,37.85126865587284,150.16648695487913,3.5434434445074343,0.0,0.0,-15.477311468568912,0.0,0.0,0.0,-18.093730041928776,0.0,1.0,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,6.0,12.0,0.0,0.0,0.0,0.0,3.770200000000002,72.99400000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-methyltestosterone acetate,-5.284,-75.72611138544018,2.931120401698154,-76.7232614470062,3.658773538937065,0.0,-10.49268328712274,-7.56159378950742,-9.02708853831508,27491.480417470364,620171.0808084238,246.51039034213056,0.216323150715403,13.326810171708296,13.326810171708296,2.342539328665094,-5.7548687877929,0.6393034938949911,344.49499999999944,312.23900000000003,344.2351448840009,138.0,0.0,0.302686953846338,-0.458965529735968,0.458965529735968,0.302686953846338,1.24,2.12,2.88,-7.096504273067283e-17,-0.246122912403534,-1.475984785701456e-16,-2.947536514308921,-1.805172297444762e-16,-2.880593504549809,-6.506170672997865e-17,-1.144377106664112,3.055769381998762,2.706417537789502,1843.29329518853,46.01650785794505,44.22474487139159,12.22474487139159,24.31521969367193,22.816496580927726,6.816496580927726,5.524829914261059,5.524829914261059,4.051977029746496,4.051977029746496,2.79471725415588,2.79471725415588,-1.12,56608006160.51528,3.605875767958411,5.438072070182795,2.298316462121891,196.08575321882145,4.736862953800049,5.601050810983688,5.783244946364939,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,19.276888764660622,80.61130169812292,61.13332272929872,1.37075855617022,58.19021111939079,11.75255023431679,0.0,0.0,28.511853994882795,83.99201849080144,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,17.353601045300476,14.325937321943693,28.511853994882795,122.25524147726466,11.625176276104837,0.0,0.0,0.0,43.370000000000005,135.88159899610588,19.184384261335182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,34.2689639042555,285.7505504264193,0.0,26.5409537832775,0.0,-19.071533188924747,-22.641314713430884,-2.342539328665094,-41.798954088248166,-19.770496223761512,0.0,0.818181818181818,25.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,3.0,5.0,3.0,0.0,3.0,4.0,4.840100000000005,96.88100000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4,6-PCB",-6.14,-42.92719215,4.24904868,-43.50351504,4.149,0.0,-10.9635,-6.7145,-8.839,10838.801908,329929.501792,166.635726,0.1022,7.937224741748551,7.937224741748551,0.177777777777777,-0.483362377872959,0.648945481800669,257.547,250.491,255.961333264,76.0,0.0,0.063864680073163,-0.084343739047924,0.084343739047924,0.063864680073163,0.8,1.333333333333333,1.866666666666666,12.844545811657795,-0.091332956970219,0.6445122298564191,-2.225952882452008,0.9431078717354612,-2.008093007963383,4.153669012051178,-0.399901472637956,2.499719362818697,3.026914071477951,678.772722928513,16.92820323027551,14.13389341902768,9.401680257083044,10.106836025229592,7.316946709513841,4.950840128541524,2.5669467095138403,3.700840128541523,1.627964473009226,2.383893419027682,1.004084938487909,1.619397672606587,-0.6900000000000001,54493.88210944759,5.093268884856856,4.441475409041874,2.28275795580289,113.23308950738064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.93007579368744,29.733126322350174,20.631351432920976,9.59530989319154,9.59530989319154,34.802819670697545,0.0,0.0,0.0,0.0,0.0,57.36483089486704,0.0,11.126902983393991,0.0,0.0,0.0,34.802819670697545,0.0,0.0,0.0,9.59530989319154,42.29693095364306,15.067899941223978,11.126902983393991,0.0,0.0,42.29693095364306,0.0,0.0,26.19480292461797,0.0,0.0,0.0,0.0,0.0,0.0,44.39812956388911,54.34152606310014,17.732591122868897,0.0,-0.9689394893759952,-0.43111111111111,0.0,-3.340733252148593,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,2.0,5.313800000000001,66.90800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-difluron,-6.02,-62.60761865,2.67917744,-63.37272285,12.511,0.0,-10.6327,-7.9535,-9.2931,14443.503215,374975.409741,188.135006,0.2238,14.122336957842007,14.122336957842007,0.375142825648778,-2.029195711206293,0.8904352022299831,310.68699999999984,301.615,310.03206164800025,108.0,0.0,0.32565693796833,-0.307642898802634,0.32565693796833,0.307642898802634,1.095238095238095,1.666666666666666,2.238095238095238,13.04577923004512,-0.091337356466828,0.6589059704414151,-2.29311736317773,0.856276074213635,-2.538424118954885,3.266904545502971,-0.462808566243529,2.7181904004074973,2.533312585089609,1044.0482476738075,23.23760430703402,18.844817190955325,10.60074613697378,13.749570435321427,9.514049381977538,5.497586663986848,3.351887055257337,3.729851528266565,1.983269081063948,2.172251317568562,1.160076838544351,1.254567956796658,-2.469999999999999,1992433.5634986951,6.995772987375684,6.319972673208332,3.760605013480412,136.0363349203789,5.309813353288376,17.197893173788785,2.823684156656401,0.0,5.9071797293515065,6.031114512338072,10.104350537360196,13.57536727942146,0.0,0.0,17.643358597895812,36.25451224597977,10.710019588424888,9.59530989319154,30.788898513341216,29.22662040660565,0.0,5.309813353288376,0.0,0.0,5.309813353288376,64.51745744117318,0.0,0.0,10.619626706576751,19.26275355410502,0.0,11.600939890232516,11.938294241689578,0.0,11.63444168209179,19.95329856896036,42.29693095364306,7.846317470397728,0.0,0.0,58.2,87.45295131083469,18.36990446349328,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,0.0,24.019933940080453,95.83677453032396,5.599290322075984,24.535721739313004,-1.711683663468823,-2.650303497942387,-5.842485449099206,-9.322869536758075,0.0,0.0,0.0,0.0,21.0,2.0,4.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,2.0,7.0,2.0,0.0,0.0,0.0,2.0,3.580100000000001,74.29490000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Triclosan,-4.46,-51.07017032259344,3.51609636934938,-51.6530094276776,2.278154898867531,0.0,-10.435525835481153,-6.919432717669849,-8.677479276575498,12394.217970420834,368678.5434710024,176.15671723052682,0.138633209787736,7.849150429719213,7.849150429719213,0.348260030864197,-0.6095112118921641,0.82868506280899,289.54499999999985,282.489,287.9511625040002,88.0,0.0,0.293294948165168,-0.504203131684532,0.504203131684532,0.293294948165168,1.0,1.647058823529411,2.352941176470588,12.87733210889912,-0.088901071821386,0.695003792586186,-2.221050160495045,0.935412644837834,-2.005285481802743,4.296830834970009,-0.7489750862426491,2.571147011492596,2.746440769481516,815.6170308425054,18.342416792648606,14.950389999955409,10.218176838010772,11.128004075284773,7.587567435673498,5.313212564237317,2.7813812178256,3.915274636853283,1.624026221993938,2.268124606488825,0.9512202452153392,1.454702417810449,-1.089999999999999,149717.89047921388,6.186803382823607,5.046296347606327,2.973267232448033,123.2275387472108,9.84567114490726,5.749511833283905,11.49902366656781,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,30.21209353831648,16.08768533514595,13.247184650762646,18.07022248192857,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,51.32241218720375,0.0,17.248535499851716,4.736862953800049,0.0,17.248535499851716,34.802819670697545,6.540007848339846,0.0,0.0,8.224551337021321,36.25451224597977,15.067899941223978,0.0,0.0,29.46,63.548314373314135,0.0,0.0,5.022633313741326,0.0,0.0,0.0,0.0,0.0,5.108808191107212,49.19543361875157,58.74615007628566,17.356576453626715,0.0,3.095724241342627,0.0,-1.602417170571931,-3.262700267349736,0.0,0.0,0.0,0.0,17.0,1.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,1.0,5.0,3.0,0.0,0.0,0.0,2.0,5.144700000000002,69.65280000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-diisooctyl phthalate,-6.637,-87.1092209527802,3.476240407692287,-88.29325275966963,4.278533967425181,0.0,-11.24841722416256,-7.772178106273033,-9.510299438350431,36840.5684554608,819013.6104844981,289.6130430224147,0.207511268828355,13.601808940229583,13.601808940229583,1.582835099123289,-4.984435740832515,0.271085654473656,390.56399999999945,352.26000000000016,390.2770096960011,158.0,0.0,0.338505965903641,-0.462078209473636,0.462078209473636,0.338505965903641,0.8571428571428571,1.2857142857142851,1.678571428571428,-4.580914324553279e-16,-0.249292506140172,-2.6980255124682227e-16,-2.714192097964917,-1.683703102600658e-16,-2.6060182774026552,-8.593069282401875e-17,-1.165342485585238,3.073053989246878,4.119704604228211,1857.9238050997365,54.0330157158901,51.63299316185545,13.632993161855453,28.154371643918697,25.72474487139159,6.724744871391589,3.983163247594392,3.983163247594392,2.110267841645093,2.110267841645093,1.165508066054478,1.165508066054478,-1.839999999999999,1274586516473.591,4.022817239942538,14.19947922081137,10.482776036995192,223.939374844114,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,77.72995529248558,36.618602588711504,41.122756685106616,35.21094191858833,71.15162541021215,11.9386105759037,0.0,0.0,11.787915370726155,78.39096767981773,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,11.787915370726155,151.1957701658236,24.16967483065318,0.0,0.0,0.0,52.60000000000001,150.5320419263274,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,52.0888251344684,309.7505838293149,0.0,27.203617880459166,0.0,-4.139010772276467,-14.844940457522092,-6.83627055970879,-39.56590777311664,-27.234738813816904,0.0,0.6666666666666661,28.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,18.0,0.0,0.0,0.0,1.0,6.433000000000008,113.61900000000009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Corticosterone,-3.24,-76.59579696494752,2.899363905837743,-77.54432651599093,7.136185891939116,0.0,-10.463097802243556,-7.563795070337312,-9.013396436290432,26078.019268596003,590417.525633515,239.4777754577794,0.267524450560889,14.10164149331041,14.10164149331041,2.325047119762352,-5.684758243575212,0.806020392094232,346.4669999999995,316.22700000000003,346.2144094400008,138.0,0.0,0.210675371169192,-0.39277465950458,0.39277465950458,0.210675371169192,1.52,2.44,3.2,-6.972393981243789e-17,-0.245989587342308,-1.789912199796751e-16,-2.942784754233184,-8.836238187804679e-17,-2.909713953450972,-3.607657026678041e-17,-1.134397937131801,3.088859699224739,2.710530110806491,1778.635760928723,44.2236146391316,42.13299316185545,12.132993161855453,23.71341349076925,21.632993161855453,6.816496580927726,5.46443450831176,5.46443450831176,4.07491495713053,4.07491495713053,2.933763808617853,2.933763808617853,-1.0,35766440329.655945,3.907663896583564,5.75,2.328512396694214,191.55913289522888,10.217616382214423,6.558985242916289,11.566489892729878,2.862399314465268,0.0,0.0,9.589074368143644,0.0,0.0,0.0,19.276888764660622,72.80147514889464,45.16508793477776,11.563052251630868,58.18793032312429,11.566489892729878,2.862399314465268,0.0,34.40581168024588,64.394276570847,6.558985242916289,11.625176276104837,0.0,0.0,0.0,0.0,0.0,0.0,37.28550885927584,9.589074368143644,34.40581168024588,96.69549811666307,11.625176276104837,0.0,0.0,0.0,74.6,128.55073966284388,19.184384261335182,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,31.64832899403989,263.23247800058783,0.0,27.411914020830064,7.767094692894518,-13.328860475785309,-27.9103545648528,-2.325047119762352,-41.193905783228274,-14.736652104017054,0.0,0.8095238095238091,25.0,2.0,4.0,4.0,0.0,4.0,0.0,0.0,0.0,4.0,2.0,4.0,6.0,3.0,0.0,3.0,4.0,2.6667000000000023,93.68260000000004,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,3,5-Trimethylbenzene ",-3.4,-25.39323748,4.69128811,-25.85525514,0.211,0.0,-10.341,-5.6497,-7.9954,4228.85403,98784.120232,102.28338,0.0372,7.696990740740741,7.696990740740741,0.962268518518518,-3.025925925925926,0.493392712297448,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062831404419406,-0.056365284742974,0.062831404419406,0.056365284742974,1.0,1.333333333333333,1.555555555555555,-7.00176785932943e-17,-0.245934964237563,-0.010987872759126,-2.377038094033603,7.872540615229185e-18,-2.239139443366515,-1.8010418411589878e-16,-0.948917856608324,2.072472133386859,4.041188781584982,456.02507837352414,16.964101615137757,16.5,4.5,9.098076211353316,8.25,2.25,1.5,1.5,0.75,0.75,0.46875,0.46875,-0.78,10561.317991739435,1.048054604102645,2.218872016802184,1.5627607309331122,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.81761059808087,20.55567635188704,12.33682700553198,4.11227566851066,16.44910267404264,0.0,0.0,0.0,0.0,20.55567635188704,0.0,34.81761059808087,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,33.13945714913363,18.127256122989884,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,88.72013888888888,0.0,0.0,0.0,-2.8868055555555543,0.0,-3.005555555555553,0.0,-9.077777777777776,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.611860000000001,40.65300000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-dioctyl phthalate,-5.115,-87.10431048062308,3.397583795864417,-88.28615428870951,4.418655777208515,0.0,-11.191492735083768,-7.793899719342399,-9.492716861409477,36857.56726833151,819068.8677236651,289.68558772948194,0.211807998871094,13.58037829129144,13.58037829129144,1.575016959540041,-4.944828456435912,0.23208948544502,390.56399999999945,352.26000000000016,390.2770096960011,158.0,0.0,0.338505965903632,-0.462078209479341,0.462078209479341,0.338505965903632,0.75,1.142857142857142,1.5714285714285712,-2.485394013997476e-16,-0.249292506232179,-2.0492659552037622e-16,-2.69597098011738,-1.2662019367927462e-16,-2.57914923131455,-2.8027305901211906e-17,-1.159558341367597,3.088744548747078,4.055701546267011,1892.9433551083905,54.0330157158901,51.63299316185545,13.632993161855453,28.154371643918694,25.72474487139159,6.724744871391589,3.733163247594392,3.733163247594392,2.110267841645093,2.110267841645093,1.165508066054478,1.165508066054478,-1.839999999999999,1403389897721.9094,4.022817239942538,16.145140259904732,10.482776036995192,223.939374844114,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,89.51787066321174,24.83068721798535,41.122756685106616,35.21094191858833,71.15162541021215,11.9386105759037,0.0,0.0,0.0,90.17888305054392,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,0.0,162.9836855365498,24.16967483065318,0.0,0.0,0.0,52.60000000000001,150.5320419263274,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,52.0888251344684,308.752619995627,0.0,27.16075658258288,0.0,-4.114981378011059,-5.462126967187111,-6.801390980829464,-57.282343498725375,-17.919200420123477,0.0,0.6666666666666661,28.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,18.0,0.0,0.0,0.0,1.0,6.7212000000000085,113.75900000000009,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Pentadecanol,-6.35,-52.53222666335349,12.095227253447874,-53.258763069940045,2.198007654559376,0.0,-11.053567627752749,1.041683914251906,-5.005938070901232,15527.162859289523,325588.8298538069,184.46657716929573,0.0,8.125757983749054,8.125757983749054,3.421169165660204,-5.083090041572188,0.436311401668905,228.42000000000027,196.164,228.245315644,98.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,0.75,1.1875,1.625,-0.060408316974259,-0.247840693122142,-0.7343154018858791,-2.745681509409985,-0.6998615289329211,-2.601109247990861,-0.39131828254252,-1.174827188126122,2.856719744866898,7.629522144230686,1168.383690612323,40.20710678118655,39.90824829046386,7.908248290463863,20.06066017177982,19.6123724356958,3.704124145231931,1.727062072615965,1.727062072615965,0.8010310363079821,0.8010310363079821,0.369265518153991,0.369265518153991,-0.04,476521361.834847,1.619719823895939,14.960000000000004,13.96,147.68840064507523,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,83.32699093324824,6.372924901329379,46.31098337185269,2.74151711234044,47.60232343238406,0.0,1.431199657232634,0.0,0.0,89.69991583457762,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,132.1934310758543,0.0,0.0,0.0,0.0,20.23,96.25890107749392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,43.92471489850947,250.024116444012,0.0,0.0,3.421169165660204,0.0,0.0,0.0,-62.977007662784,-8.218277946888188,0.0,1.0,16.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,15.0,0.0,0.0,0.0,0.0,5.069900000000006,72.78080000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',6,6'-PCB",-7.39,-46.97978026,4.23647779,-47.54369493,0.002,0.0,-11.1101,-6.8736,-8.9918,12600.187165,400075.023425,179.001571,0.1183,7.747258440413202,7.747258440413202,0.091358024691357,-0.4580551356345,0.607288405418812,291.99199999999985,285.944,289.92236091200016,82.0,0.0,0.063864694039078,-0.083605934662479,0.083605934662479,0.063864694039078,0.625,0.875,1.125,13.188833375915106,-0.091392425256782,0.64453126982226,-2.211231973965,0.963763880726146,-1.9866396996899072,4.749186868999455,-0.400165339927926,2.499719362818697,3.026914071477952,679.6693198807527,16.928203230275514,13.511857892036907,10.535573676110726,10.106836025229592,7.005928946018454,5.517786838055363,2.755928946018454,4.267786838055364,1.81694670951384,2.950840128541523,1.163678758723513,2.205321990456253,-0.4,54493.88210944759,6.510486334090374,4.8484918126975,2.162249639480852,122.13138523409452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.48859697625666,24.16967483065318,31.21743623835929,8.224551337021321,8.224551337021321,46.40375956093006,0.0,0.0,0.0,0.0,0.0,56.34504550094507,0.0,11.126902983393991,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,8.224551337021321,36.25451224597977,20.090533254965305,11.126902983393991,0.0,0.0,36.25451224597977,0.0,0.0,31.21743623835929,0.0,0.0,0.0,0.0,0.0,0.0,54.6283108979514,46.18289157638364,24.14726127488032,0.0,-1.032108843537413,-0.182716049382714,0.0,-2.6708835138993843,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,2.0,5.967200000000002,71.918,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"5,5-Dimethylbarbituric acid",-1.742,-35.0489164,3.7111156,-35.43197506,1.466,0.0,-11.6422,-7.931,-9.7866,3906.634461,88293.577279,93.108487,0.0799,11.77375,11.77375,0.604027777777778,-3.647106481481481,0.45872023487591,156.14100000000005,148.07699999999997,156.053492116,60.0,0.0,0.327631286369288,-0.276841596646868,0.327631286369288,0.276841596646868,1.272727272727272,1.727272727272727,2.090909090909091,11.512118072475392,-0.244322203247324,3.0814879110195774e-33,-2.551498296107594,5.022176424471116e-17,-2.785714233240136,0.274755759786905,-1.034125607198642,2.201423689500679,3.675311479775215,414.38107375369975,15.386751345948127,13.119172062391506,5.119172062391505,8.29743494847109,6.401226817695626,2.50679962669571,1.866486112402,1.866486112402,1.03597399918291,1.03597399918291,0.457918153234728,0.457918153234728,-1.39,5811.758540281793,2.29726437955823,2.046287535585731,1.086208818067975,74.49829837944989,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,0.0,13.70378423459136,8.224551337021321,0.0,25.431847045893186,17.845473971041084,0.0,10.619626706576751,5.41499046939678,13.70378423459136,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,21.92833557161268,0.0,2.823684156656401,0.0,0.0,75.27000000000001,47.58387538160597,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.04823549367772,56.90269463340891,0.0,34.70295351473923,-1.208055555555557,-3.627569444444444,-3.98888888888889,-1.7369212962962952,0.0,-7.294212962962963,0.0,0.5,11.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,2.0,0.0,1.0,1.0,1.0,-0.6214000000000001,35.46240000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-2-Iodopropane,-2.09,-13.80985785,4.53301385,-13.96378888,4.585,0.0,-10.9994,-6.4664,-8.7329,1935.264917,89700.308941,70.229862,0.0296,7.090833333333333,7.090833333333333,1.130833333333333,-2.778958333333333,0.383896713330057,169.99300000000008,162.937,169.959248224,26.0,0.0,0.04078086297797,-0.083223828743034,0.083223828743034,0.04078086297797,2.25,2.75,2.75,-8.295995180231933e-17,-0.244611131918245,-0.042044871991407,-2.471993252819845,-6.861673781912467e-17,-2.421837736605355,-7.296246939958418e-17,-1.053577187266304,1.581285394678159,4.748408577925169,124.74512589171296,9.5,8.877964473009227,4.035462764185549,4.5,4.188982236504613,1.767731382092774,0.313982236504613,1.392731382092774,0.0,0.0,0.0,0.0,0.73,88.55198210197693,0.571583074863918,1.998096514745309,15.33236442109215,50.56576687884112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.29465486165942,0.0,13.49599835792302,0.0,9.59530989319154,22.590870627068057,0.0,0.0,0.0,17.604472699322837,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.590870627068057,3.90068846473148,0.0,0.0,23.299094127782897,0.0,0.0,0.0,0.0,0.0,17.604472699322837,0.0,0.0,0.0,0.0,22.590870627068057,0.0,0.0,0.0,0.0,9.59530989319154,45.29708333333333,1.130833333333333,0.0,0.0,0.0,0.0,0.0,0.0,-5.557916666666667,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,1.8298,29.155999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dinitrobenzene",-3.1,-36.79806534,2.87751307,-37.168039,10.968,0.0,-12.4055,-9.528,-10.9668,3920.798114,93435.041344,95.905347,0.302,10.516001511715798,10.516001511715798,0.87287037037037,-1.225925925925925,0.494119262943899,168.108,164.07599999999996,168.017106608,62.0,0.0,0.345528495201059,-0.258087329382321,0.345528495201059,0.258087329382321,1.083333333333333,1.416666666666666,1.666666666666666,14.206732072757816,-0.092695758139991,0.8824833935008791,-2.095300433576167,0.9329116694769992,-2.046666508914827,3.740314973329157,-0.466224426514292,2.183713819573284,3.831879914593587,459.0372820395883,12.618802153517008,9.52742035285537,5.527420352855369,7.285468820183674,4.677510338840181,2.67751033884018,1.711433165670054,1.711433165670054,1.01375516942009,1.01375516942009,0.5635272428028171,0.5635272428028171,-1.979999999999999,2349.676069860854,4.147484478053565,2.951611860781723,1.364361579174842,72.35723656516778,0.0,0.0,0.0,0.0,0.0,11.374772549367124,20.228636537531145,0.0,0.0,0.0,12.08483741532659,0.0,12.08483741532659,15.32965632231622,15.32965632231622,11.374772549367124,0.0,0.0,0.0,0.0,0.0,44.39831136818432,0.0,0.0,0.0,11.374772549367124,0.0,0.0,9.846622097635342,0.0,20.228636537531145,5.483034224680881,24.16967483065318,0.0,0.0,0.0,86.28,45.39106947765565,20.228636537531145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,28.59025321239607,0.0,18.635151171579743,21.032003023431592,-2.451851851851851,0.0,-3.805555555555554,0.0,0.0,0.0,0.0,12.0,0.0,6.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,6.0,2.0,0.0,0.0,0.0,1.0,1.503,39.75080000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methyl-2-butanone,-0.12,-19.86794936672576,3.825053638996,-20.13251365358664,4.185706027259197,0.0,-10.722823656343962,-6.897832924571492,-8.810351699964892,1867.6479942675085,40080.48409040603,64.3987174431562,0.049457257742028,11.309861111111111,11.309861111111111,2.097222222222221,-3.633680555555555,0.468771092687118,86.13399999999994,76.05399999999999,86.07316494,36.0,0.0,0.131853462226842,-0.29973963858994,0.29973963858994,0.131853462226842,2.0,2.666666666666666,2.833333333333333,-1.3159735179180714e-15,-0.247752990289069,-1.431399698359088e-16,-2.5274547477235503,-2.298299855397386e-16,-2.5107389001740863,-3.2607905498249004e-16,-1.087151286239033,1.948377701750721,5.740220527897513,265.05518930021987,13.577350269189626,12.908248290463863,2.908248290463863,6.654700538379251,6.204124145231932,1.2041241452319311,0.704124145231931,0.704124145231931,0.227062072615965,0.227062072615965,0.0,0.0,-0.33,826.1121455423057,0.5745880537468471,1.9565136909816512,1.942479564032697,52.4102465871379,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,6.851892117295679,19.60154324706528,0.0,18.50212274577402,5.783244946364939,0.0,0.0,5.893957685363079,20.55567635188704,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,5.893957685363079,34.26326191358924,0.0,0.0,0.0,0.0,17.07,32.23287898361505,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.60356481481482,0.0,11.309861111111111,0.0,0.0,-5.730902777777777,0.0,0.0,-10.515856481481483,0.0,0.8,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.2314,25.518999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Hexadecane,-8.4,-51.63470280380164,12.349354630733416,-52.40535143408768,0.044935699712675,0.0,-11.007980050651758,1.341378927800467,-4.833274532758096,16622.007097317808,348285.7777944272,191.4875638774133,0.0,8.148257983749055,8.148257983749055,4.109026336477541,-5.130312263794411,0.314904724146003,226.4480000000003,192.176,226.266051088,98.0,0.0,0.026652986394557,-0.065382383222792,0.065382383222792,0.026652986394557,0.5,0.75,1.0,-0.116449991479395,-0.249292506311003,-0.743458252758451,-2.748823883495625,-0.701071280807609,-2.594596698947594,-0.394139216581865,-1.177368676086246,2.850675916037212,7.699785058152421,1138.512323016033,42.0,42.0,8.0,20.75,20.75,3.75,1.75,1.75,0.8125,0.8125,0.375,0.375,0.0,888504556.1562445,1.4993752603082051,15.0,14.0,151.9823797494842,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,102.92473285320268,0.0,46.60579090978751,0.0,46.60579090978751,0.0,0.0,0.0,0.0,102.92473285320268,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,149.53052376299004,0.0,0.0,0.0,0.0,0.0,102.92473285320268,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.60579090978751,266.5230828038294,0.0,0.0,0.0,0.0,0.0,0.0,-68.30503013087424,-8.218052672955086,0.0,1.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,6.487600000000007,75.98600000000008,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,8-Cineole",-1.74,-34.70180696,10.32886224,-35.1516867,1.724,0.0,-10.2349,0.094,-5.0704,6176.83124,133585.427616,115.7201,0.0,8.472916666666666,8.472916666666666,4.039583333333335,-4.260416666666666,0.5210255264729501,154.25300000000016,136.10899999999998,154.135765196,64.0,0.0,0.066176403417707,-0.369130016466466,0.369130016466466,0.066176403417707,1.454545454545454,2.181818181818181,2.727272727272727,-4.6466850718484345e-16,-0.246620597409994,-2.198391745123971e-16,-2.916601321279855,-2.4051161791289383e-16,-2.886440721368981,-1.899464911098147e-16,-1.173419564942096,2.389114983792555,3.306623515002067,644.3399355384114,23.707106781186543,23.408248290463863,5.408248290463863,12.207106781186548,11.908248290463863,2.908248290463863,2.33943450831176,2.33943450831176,1.385310363079829,1.385310363079829,0.871263808617854,0.871263808617854,-0.04,294721.22440064966,1.211282974540152,2.007031939630764,1.0992889094512,94.41508198286796,4.736862953800049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.94133364256763,24.67365401106396,11.202101621967376,29.410516964864005,0.0,0.0,0.0,5.893957685363079,57.24947757917192,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.202101621967376,4.736862953800049,5.893957685363079,70.72102996826854,0.0,0.0,0.0,0.0,9.23,63.143435264535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.410516964864005,147.27916666666673,0.0,0.0,0.0,-8.433333333333337,-4.260416666666666,0.0,-16.347916666666677,-12.2375,0.0,1.0,11.0,0.0,1.0,1.0,2.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,1.0,2.0,3.0,3.0,2.7441000000000013,45.52700000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tricyclazole,-2.07,-34.87784169,3.52373998,-35.38563714,8.491,0.0,-10.6715,-7.1478,-8.9096,7000.341597,193564.321893,133.707389,0.1299,7.868455215419501,7.868455215419501,0.061111111111111,-2.621481481481481,0.542642232569425,189.24300000000005,182.187,189.036068224,64.0,0.0,0.21655205362581,-0.271774350321297,0.271774350321297,0.21655205362581,1.615384615384615,2.615384615384615,3.538461538461538,12.134190653089297,-0.243473181825112,0.411260279494847,-2.253231903175657,0.581476684723995,-2.127915715873966,3.191434526353465,-0.944587428559137,2.865009517846663,2.672214973301739,847.0625547592903,14.817472766266276,13.249889076963738,7.066385657891464,9.231069373208769,6.976282279213759,4.292778860141485,2.4477773980579,3.425298205423805,1.703921321734592,2.650254734878865,1.169985896037702,2.049694575763177,-1.42,33835.7624057691,3.060477238792227,2.292587631192974,0.83288546141504,88.47907646272506,0.0,7.674130270136447,0.0,4.960872922772032,0.0,0.0,4.400694606261793,0.0,0.0,10.197363616602075,23.421623293261327,18.45776231665597,4.11227566851066,14.32889630259602,9.59530989319154,26.51427943479213,0.0,14.59805822286387,0.0,6.851892117295679,0.0,29.994079328653108,0.0,0.0,0.0,0.0,0.0,11.336785877934735,14.59805822286387,0.0,6.851892117295679,15.158761384888534,24.43062783695612,0.0,15.177493556857394,0.0,30.19,18.93672953262227,0.0,0.0,33.08673547018391,0.0,11.336785877934735,4.400694606261793,0.0,0.0,10.197363616602075,9.59530989319154,55.21299083522298,0.990787037037036,0.272222222222222,7.281455026455026,-0.278657407407406,0.0,-1.184427910052909,-0.256221655328797,-2.621481481481481,0.0,0.111111111111111,13.0,0.0,3.0,0.0,0.0,0.0,1.0,2.0,3.0,4.0,0.0,4.0,1.0,0.0,0.0,0.0,3.0,2.25242,53.10700000000001,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
-2-Octanone,-2.05,-29.359733490541004,3.952069595500693,-29.763848418681377,4.190418797512658,0.0,-10.77814874072737,-6.826076722354387,-8.802092756627607,4461.20396857857,95288.7560523883,99.36651162161404,0.053319272155447,11.681716860355252,11.681716860355252,2.361926020408162,-4.247708333333334,0.519888284177326,128.21499999999992,112.08699999999996,128.120115132,54.0,0.0,0.12933995027687,-0.300031023494706,0.300031023494706,0.12933995027687,1.555555555555555,2.444444444444444,3.111111111111111,-3.428445396239144e-16,-0.24844603871502,-1.178527914989871e-16,-2.661487533518648,-1.445648516624873e-16,-2.535116737679009,-4.16337563854479e-16,-1.147678081335499,2.336674231754047,6.449485970442065,521.2332548049453,21.077350269189623,20.408248290463863,4.408248290463863,10.404700538379252,9.954124145231932,1.9541241452319311,0.9541241452319312,0.9541241452319312,0.363531036307982,0.363531036307982,0.150515518153991,0.150515518153991,-0.33,36959.17632365376,0.91036029842099,5.800378096479792,7.670000000000001,79.93489593133454,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.970666821283817,13.22481701862506,28.305061800052894,0.0,26.726674082795338,5.783244946364939,0.0,0.0,0.0,45.56840874123825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,67.5005456399618,0.0,0.0,0.0,0.0,17.07,51.35165368760319,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,116.29899293745272,0.0,11.681716860355252,0.0,0.0,-2.361926020408162,0.0,-20.74712667705972,-7.454990433673472,0.0,0.875,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,2.5458,39.440000000000005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methyl nonanoate,-3.38,-39.7759453665964,4.722244951070193,-40.277960423068045,2.963744284974146,0.0,-11.242166641475494,-6.519924423787953,-8.881061790286106,7430.676113164936,157892.7501384565,127.62281664389153,0.032407865917552,11.849474933511052,11.849474933511052,2.510585356827916,-4.556336805555556,0.435732510464284,172.26800000000017,152.10799999999998,172.14632988,72.0,0.0,0.305001838856353,-0.468995427820591,0.468995427820591,0.305001838856353,1.333333333333333,2.083333333333333,2.833333333333333,-3.683865463311992e-16,-0.248391418629814,-3.268529294253906e-16,-2.696246215157258,-2.563177805643331e-16,-2.559387441120278,-1.591443603746228e-16,-1.159230884448099,2.502337623267732,6.752594188739225,710.8725623273973,26.784457050376176,25.816496580927726,5.816496580927726,13.377827084841575,12.612372435695796,2.612372435695794,1.26451955118123,1.26451955118123,0.5697597755906151,0.5697597755906151,0.232796554461974,0.232796554461974,-0.53,655957.7798881567,1.354290627235987,8.565510983763133,7.575596620908132,103.39820739030584,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,38.716516623942574,6.372924901329379,29.67582035622312,11.150228127393248,36.94657126127628,5.969305287951849,0.0,0.0,0.0,51.46236642660133,7.037952458882589,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,78.87753755000571,0.0,0.0,0.0,0.0,26.3,64.46962417343576,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,27.415171123404395,152.46290361798864,0.0,11.849474933511052,0.0,0.0,-2.510585356827916,0.0,-30.86914509354784,-3.899027016670869,-3.616954417786398,0.9,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,9.0,0.0,0.0,0.0,0.0,2.910000000000001,50.00900000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,4-Difluorobenzene",-1.97,-24.34239251,4.51266665,-24.6447346,0.0,0.0,-11.4367,-6.924,-9.1804,1898.887196,46541.376148,68.244026,0.0345,12.65074074074074,12.65074074074074,0.97824074074074,-1.327407407407407,0.483296502956279,114.09399999999997,110.06199999999998,114.028106568,42.0,0.0,0.122914797741592,-0.207008883123315,0.207008883123315,0.122914797741592,1.0,1.25,1.5,12.750383673480624,-0.089319235754544,0.610009913358002,-2.100065338822113,0.7226441475677701,-1.997743663952718,2.8800281562782093,-0.400777015971093,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137755,7.755928946018455,3.755928946018454,5.464101615137755,3.877964473009227,1.877964473009227,1.127964473009227,1.127964473009227,0.5639822365046131,0.5639822365046131,0.281991118252306,0.281991118252306,-0.92,416.3143647971509,2.131870870205528,1.9030899105358152,1.025681072793961,51.3823559260207,0.0,11.63444168209179,0.0,0.0,0.0,0.0,0.0,8.78083009534964,0.0,0.0,0.0,24.16967483065318,0.0,5.483034224680881,14.263864320030518,0.0,0.0,0.0,0.0,0.0,0.0,35.80411651274497,0.0,0.0,0.0,8.78083009534964,0.0,0.0,0.0,0.0,11.63444168209179,5.483034224680881,24.16967483065318,0.0,0.0,0.0,0.0,35.80411651274497,8.78083009534964,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.483034224680881,52.567777777777785,0.0,0.0,0.0,0.0,-2.654814814814814,-3.912962962962962,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.964799999999999,26.358,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Thalidomide,-2.676,-55.1344768,2.76069733,-55.83828436,6.217,0.0,-11.564,-8.8033,-10.1836,11296.62984,273890.137125,163.537088,0.3294,12.811946806500377,12.811946806500377,0.360347222222223,-3.822371267951626,0.7233587999857971,258.23299999999995,248.153,258.06405680000006,96.0,0.0,0.261799079373474,-0.294635631627346,0.294635631627346,0.261799079373474,1.263157894736842,1.842105263157894,2.421052631578947,12.791663961404584,-0.180267809839309,0.5121672550077261,-2.591892968363504,0.411429854608444,-2.774849451454428,2.672218194472616,-0.9550704819147132,2.912119140018536,2.334673160510226,994.1564793838536,22.42820323027552,19.02742035285537,9.02742035285537,13.062177826491071,9.88174416517758,4.934530569677621,3.516430650883869,3.516430650883869,2.438519933496655,2.438519933496655,1.6430326195569251,1.6430326195569251,-2.499999999999999,1340908.5549746552,4.880424746075715,4.012157586949831,1.6402235447815352,122.0378815011177,0.0,6.017892468349645,1.4118420783282,11.814359458703011,11.814359458703011,0.0,29.38787182042613,0.0,0.0,0.0,12.08483741532659,18.45776231665597,11.85595912601026,17.98069576424509,32.92681782014746,23.628718917406022,0.0,10.209723084138854,0.0,18.763742271008404,0.0,35.29657781404717,0.0,0.0,5.309813353288376,0.0,0.0,0.0,34.546521116606144,9.589074368143644,0.0,45.7986541597284,24.16967483065318,1.4118420783282,0.0,0.0,83.55000000000001,82.99885235574997,19.178148736287287,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,13.74866908386018,77.59291699548915,0.0,49.642539091266535,-0.659797335600907,-1.8514503023431592,-7.283177542621987,-7.529870428109514,-7.494493811413457,0.0,0.0,0.23076923076923,19.0,1.0,6.0,0.0,2.0,2.0,1.0,0.0,1.0,4.0,1.0,6.0,1.0,0.0,1.0,1.0,3.0,0.087799999999999,63.113700000000016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Trifluralin,-5.68,-75.0784514803763,1.5262893815609342,-75.78323534845705,6.230620855271579,0.0,-10.863436647145756,-9.337169199152294,-10.10034405746606,16264.986975367818,365642.6083735257,189.85240165882405,0.723849001752744,13.572390574342688,13.572390574342688,1.342022864701437,-5.911041666666667,0.551412743595585,335.2819999999997,319.154,335.1092906520004,128.0,0.0,0.416414443655772,-0.360364940422757,0.416414443655772,0.360364940422757,1.173913043478261,1.608695652173913,1.9130434782608687,11.94012631633356,-0.249274845622665,2.8141541427250703e-17,-2.657201707960795,0.032612630333069,-2.6877960909278773,2.144227815789744,-1.100645902548168,2.629362618120405,4.788314641197948,1102.0407634696398,31.696152422706632,26.608527367383008,10.608527367383008,16.830127018922195,13.165277441603958,5.165277441603957,3.491816026837617,3.491816026837617,2.143048917426947,2.143048917426947,1.367928365399982,1.367928365399982,-2.39,21386467.76190689,5.913351858897027,7.248425519820707,4.299219696317904,152.0279172469398,4.899909730850478,0.0,5.687386274683562,0.0,11.374772549367124,6.176298517443475,20.228636537531145,0.0,13.17124514302446,0.0,13.70378423459136,12.74584980265876,44.26917657034159,18.151590701672777,44.95000413938335,17.062158824050687,0.0,0.0,0.0,32.62593255469359,17.893629099482368,37.87692544455473,0.0,0.0,4.899909730850478,30.233403967075148,0.0,0.0,22.84034146626723,6.176298517443475,20.228636537531145,53.945222427670686,12.08483741532659,0.0,0.0,0.0,89.51999999999998,95.07663148288556,33.3998816805556,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,163.0048344986143,0.0,18.216197562358275,23.62503259637188,-10.214302799823637,0.0,-4.863722600151172,-14.980509731670448,-18.03752952569917,0.0,0.538461538461538,23.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,10.0,9.0,0.0,0.0,0.0,1.0,4.148200000000004,77.54780000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethanol,1.1,-11.40093785,12.77167643,-11.52162571,2.249,0.0,-11.1902,1.5815,-4.8044,506.292891,10127.88175,33.01514,0.0,6.520833333333334,6.520833333333334,2.854166666666667,-2.880208333333333,0.406807965655394,46.06900000000002,40.021,46.041864812,20.0,0.0,0.210022306567863,-0.396663714781259,0.396663714781259,0.210022306567863,3.333333333333333,4.333333333333333,4.333333333333333,-0.060847558797721,-0.247423178151246,-0.815888004922916,-2.374528787534207,-0.8187927506964501,-2.398366537679832,-0.442912024321496,-1.109027127618906,1.636452797660028,4.144726366744758,93.72120767599532,7.707106781186548,7.408248290463863,1.4082482904638631,3.810660171779821,3.362372435695794,0.454124145231931,0.102062072615965,0.102062072615965,0.0,0.0,0.0,0.0,-0.04,49.09358392980085,0.179464154945582,1.96,1.960000000000003,28.414920153556285,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,10.671260911426948,2.74151711234044,11.962600971958311,0.0,1.431199657232634,0.0,0.0,6.851892117295679,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,13.705684898146778,0.0,0.0,0.0,0.0,20.23,13.410877360211968,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,8.284992438083735,38.411458333333336,0.0,0.0,3.322916666666666,0.0,0.0,0.0,0.0,-5.734375,0.0,1.0,3.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,0.0,-0.0014,12.759800000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Cyclopentyl-5-spirobarbituric acid,-2.349,-40.36653352,3.66122305,-40.82049018,1.886,0.0,-11.6112,-7.95,-9.7806,5609.98451,127826.69245,111.215744,0.1007,12.295972222222222,12.295972222222222,0.637361111111111,-3.7773148148148152,0.5140378111850821,182.1790000000001,172.09899999999996,182.06914218,70.0,0.0,0.327631871288652,-0.276822717814153,0.327631871288652,0.276822717814153,1.153846153846153,1.615384615384615,2.076923076923077,11.086002544931723,-0.18861876267457,1.0117969077717596e-16,-2.540842308506732,1.914544452951742e-19,-2.781484752123383,0.274760637092936,-1.037770970061197,2.471529947731538,2.950492157792245,579.5956067719288,18.386751345948127,16.119172062391506,6.119172062391506,10.047434948471087,8.151226817695626,3.256799626695711,2.366486112402,2.366486112402,1.59847399918291,1.59847399918291,0.9530336247256832,0.9530336247256832,-1.39,46786.06191055801,2.556594573954724,2.548044285806786,1.031784200985396,89.0322924550495,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,12.74584980265876,12.74584980265876,10.96606844936176,0.0,28.173364158233625,17.845473971041084,0.0,10.619626706576751,5.41499046939678,25.49169960531752,0.0,0.0,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,5.41499046939678,36.457768054679285,0.0,2.823684156656401,0.0,0.0,75.27,59.37179075233213,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.789752606018162,76.04388983371126,0.0,36.02545918367346,-1.274722222222223,-3.731736111111111,-4.118055555555555,-1.800696806500377,-14.894138321995468,0.0,0.0,0.625,13.0,2.0,5.0,1.0,1.0,2.0,0.0,0.0,0.0,3.0,2.0,5.0,0.0,1.0,1.0,2.0,2.0,-0.0872,42.582400000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
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-1-Bromooctane,-5.06,-29.90141464116899,5.149854413566995,-30.286354029647267,4.389795907961277,0.0,-11.161107571318125,-6.011250120818765,-8.586136616183797,5996.119740065651,161357.53934822543,116.77751648199238,0.020094724452834,7.70625,7.70625,2.188196806500378,-4.229166666666669,0.444863367894257,193.12800000000013,175.99199999999996,192.051362644,56.0,0.0,0.038654743510265,-0.092807803987583,0.092807803987583,0.038654743510265,1.222222222222222,1.888888888888888,2.555555555555555,-1.3286477738478793e-15,-0.247689938915023,-0.06247583830446,-2.695309559228099,-2.738705051802637e-16,-2.556851022460621,-3.106565347125696e-16,-1.157578118790229,2.340842372328076,6.612913906399524,473.8614144309898,22.0,21.37796447300923,5.963961012123932,10.75,10.438982236504614,2.731980506061965,0.844491118252306,1.240990253030982,0.359745559126153,0.557995126515491,0.148622779563076,0.247747563257745,0.48,51528.96314205795,1.05002876020593,8.48,8.48,91.04589193709992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.646460521891925,6.372924901329379,28.58508838035853,0.0,23.302895454893736,15.929943897949348,0.0,0.0,0.0,45.08944152527195,5.282192925464797,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,5.282192925464797,0.0,0.0,68.39233698016572,0.0,0.0,0.0,0.0,0.0,50.37163445073675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,23.302895454893736,126.92621964758128,2.188196806500378,0.0,-3.219554280045351,0.0,0.0,0.0,-24.39058567176872,-3.754276502267576,0.0,1.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,3.741800000000003,47.17000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benomyl,-4.883,-63.17128775753935,3.508592446237061,-64.00123698895203,3.586776719760766,0.0,-10.6615902891631,-7.153056555264318,-8.90737305705121,16587.253319403724,381529.4029616706,197.3410674017399,0.12336544061894,13.348343844482232,13.348343844482232,0.132158919123205,-4.153413039923909,0.847401444528972,290.32299999999964,272.179,290.1378904360005,112.0,0.0,0.413206829641662,-0.45257167118614,0.45257167118614,0.413206829641662,1.5714285714285712,2.428571428571428,3.238095238095238,10.824642356208644,-0.248379639240133,4.959535153638675e-17,-2.605233639994845,5.911078402734972e-17,-2.673172335260978,0.7351218413798971,-1.122427194195468,3.178528861076564,2.878245826200176,1315.322627362114,30.842416792648606,28.013599253391423,10.013599253391424,17.235775550096683,13.973384951677454,5.078957760677538,3.180381165244295,3.180381165244295,2.023848338669188,2.023848338669188,1.306393136231651,1.306393136231651,-2.569999999999999,59904236.35761644,3.9965058701793272,6.735629459180075,3.305878854274436,147.2483384048723,10.046676307088426,0.0,2.823684156656401,5.948339280986494,0.0,12.124354583276489,5.309813353288376,19.140152536882205,0.0,0.0,25.30965443395165,18.45776231665597,18.833686689847923,27.66666378730665,39.08175837732362,29.1060952994955,0.0,14.86089152202694,0.0,19.59774191995444,18.84462549648691,24.16967483065318,0.0,0.0,10.619626706576751,15.537413649130135,0.0,0.0,35.210244895213584,4.736862953800049,0.0,41.52987881867797,24.16967483065318,2.823684156656401,11.033401435232523,0.0,85.25,97.02795089987842,9.589074368143644,0.0,4.567099647791356,0.0,0.0,0.0,0.0,0.0,9.720841474747257,24.75582105537992,140.95149692188343,0.0,29.104422561590443,-1.42901384164777,-1.814395392416226,-1.357691838309397,-6.107985573846415,-10.208679576462773,-7.95459050949146,-3.433562751299876,0.357142857142857,21.0,2.0,7.0,0.0,0.0,0.0,1.0,1.0,2.0,5.0,2.0,7.0,6.0,0.0,0.0,0.0,2.0,2.572400000000001,79.46540000000005,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-aminopyrine,-0.364,-49.359603285712055,2.870417347906235,-50.08267362932269,8.77206739685445,0.0,-9.446844683652724,-6.576409549840021,-8.011644095692368,12284.790682064402,284711.0926015902,172.4396772015085,0.194495822479227,13.415615079365075,13.415615079365075,0.11636574074074,-3.677622302007225,0.784689625572166,231.2990000000001,214.16299999999995,231.137162164,90.0,0.0,0.294716386846053,-0.371680832127094,0.371680832127094,0.294716386846053,1.294117647058823,2.058823529411764,2.6470588235294112,2.265095224186455e-15,-0.246468426380905,-5.483564815522488e-18,-2.4803773044998643,-4.978172620296626e-17,-2.571339738659889,3.973685394597551e-16,-0.990282076754614,2.896151693013705,3.36113202507999,1133.4482182188613,26.92820323027552,25.249889076963736,8.249889076963736,14.952135486850342,12.719371729481784,4.219371729481784,2.934989952033368,2.934989952033368,1.953266750396824,1.953266750396824,1.245129919803504,1.245129919803504,-1.969999999999999,5185501.683307179,2.711796995712757,4.1251425505190245,1.753335505680326,124.57132499980352,4.899909730850478,5.687386274683562,0.0,0.0,5.559266895052008,0.0,9.476340119217006,4.6818029351451855,0.0,0.0,18.127256122989884,18.93672953262227,37.376583374889385,18.23510705038312,23.302895454893736,5.687386274683562,0.0,9.36360587029037,6.975826900282246,6.851892117295679,18.85156353141497,46.25982561228876,0.0,5.687386274683562,10.459176625902488,5.687386274683562,0.0,0.0,23.31525967085486,6.975826900282246,6.851892117295679,28.996823449742195,35.006630722388294,0.0,5.687386274683562,0.0,30.17,85.51934352657698,4.794537184071822,0.0,9.36360587029037,0.0,0.0,0.0,0.0,0.0,0.0,23.302895454893736,130.88998791414713,0.0,12.899827097505664,0.0,-6.048669690098261,0.0,-5.173024205824302,0.0,-14.568121115730252,0.0,0.307692307692307,17.0,0.0,4.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,0.0,4.0,6.0,0.0,0.0,0.0,2.0,1.55042,70.07400000000003,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Pentanol,-0.24,-20.896853154041665,12.08670404328115,-21.159228068814,2.211418337818719,0.0,-10.945056179865222,1.141632342272554,-4.901672772948472,2112.5880427624124,43611.22725444234,67.79183892242622,0.0,7.40625,7.40625,3.533333333333333,-3.739583333333333,0.536831757483578,88.14999999999995,76.054,88.088815004,38.0,0.0,0.21044446224036,-0.393153040621764,0.393153040621764,0.21044446224036,2.166666666666666,2.833333333333333,3.166666666666666,-0.059684283305003,-0.24900632941391,-0.538447473945456,-2.626404323049559,-0.5598282491070511,-2.596715203418474,-0.260927627044419,-1.147212844030901,2.117227120993194,5.958134603307499,272.57008077820336,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.579124145231931,0.579124145231931,0.227062072615965,0.227062072615965,0.03125,0.03125,-0.04,2229.4401584058337,0.509750800996795,3.161612903225806,2.212525252525253,55.93956949775301,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,12.74584980265876,13.7075855617022,7.450776583120208,20.18715230897963,0.0,1.431199657232634,0.0,0.0,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,41.52797815512256,0.0,0.0,0.0,0.0,20.23,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.37875000000001,0.0,0.0,3.567083333333333,0.0,0.0,0.0,-11.129166666666668,-7.066666666666668,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.1673,26.58879999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Nitrotoluene,-2.49,-29.52325842,2.56117505,-29.91436331,9.113,0.0,-11.4504,-8.8893,-10.1698,3556.805543,84786.280754,92.844814,0.273,10.566282123960695,10.566282123960695,0.807314814814814,-2.852286470143612,0.437911865691449,137.13800000000006,130.082,137.047678464,52.0,0.0,0.268941455617335,-0.258309636215898,0.268941455617335,0.258309636215898,1.6,2.2,2.6,11.282955509410444,-0.24346434455841,5.81385670669921e-17,-2.267467942552,0.051718048751332,-2.148094739734566,2.71696586807515,-0.945738285855532,2.122784755667628,3.773038553803533,466.9711814320376,13.54145188432738,11.763710176427685,4.763710176427684,7.586110083065902,5.838755169420089,2.33875516942009,1.480716582835027,1.480716582835027,0.794377584710045,0.794377584710045,0.397188792355022,0.397188792355022,-1.38,2886.987267707974,2.051422664727745,2.473196903670744,1.312840333432958,68.28411445756807,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,17.648288907023584,6.851892117295679,16.197113083837248,10.406345273498552,14.51862094200921,5.687386274683562,0.0,0.0,0.0,6.851892117295679,0.0,39.84744459111575,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,16.966210386061253,15.158761384888534,24.16967483065318,0.0,0.0,0.0,43.14,47.19571576314709,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,50.58538643235072,0.0,9.50084939531368,10.566282123960695,-1.827685185185184,0.0,-3.722546296296295,0.0,-2.852286470143612,0.0,0.142857142857142,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,1.90322,37.83340000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Methylpentanol,-1.14,-24.058343636542013,12.149884713012252,-24.36632866667359,2.233903913574827,0.0,-11.004498466988734,1.145371221012659,-4.929536268122968,2904.186249172286,60118.449222370415,79.57202680270055,0.0,7.613541666666666,7.613541666666666,3.426951530612244,-4.040625000000001,0.570967752037414,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210036536690392,-0.396376388007666,0.396376388007666,0.210036536690392,2.1428571428571432,3.0,3.571428571428571,-0.060680742622868,-0.244864612143489,-0.634547887650729,-2.681519995090746,-0.615137460515298,-2.598303248578586,-0.299104259244173,-1.161303460914225,2.234262927486452,6.42422156153096,361.905921013109,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.727062072615965,0.727062072615965,0.238531036307982,0.238531036307982,0.088015518153991,0.088015518153991,-0.04,7614.368056873828,0.6205555800980711,4.127785234899329,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,18.63980748802184,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,44.269495267463,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.7859013605442,0.0,0.0,3.426951530612244,0.0,-3.98375,0.0,-7.951041666666669,-11.2780612244898,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Norethisterone,-4.57,-68.27544561112505,2.8653465197334222,-69.21933994897492,7.759188154453504,0.0,-10.571768515354604,-7.706398037411159,-9.139133276382882,21951.38583696014,506847.382249348,221.15495808556,0.234834257677302,13.085980531309474,13.085980531309474,1.152494966586777,-5.240590513983374,0.675814833854386,314.4249999999995,288.217,314.1881946920007,124.0,0.0,0.212212689318012,-0.385185454880821,0.385185454880821,0.212212689318012,1.434782608695652,2.347826086956522,3.130434782608696,8.279600137545177e-16,-0.243819732718673,-1.351084224269516e-16,-2.924523902862027,-9.45613265103858e-17,-2.889666357492392,-3.1455293795623586e-17,-1.135519609005443,3.028096938611071,2.632525868620908,1618.245222428644,39.06047793231507,37.22474487139159,11.22474487139159,21.36937312416982,19.17886901662352,6.362372435695795,5.191496580927726,5.191496580927726,3.924872435695794,3.924872435695794,2.644201736001887,2.644201736001887,-1.11,3838768716.121176,3.6885675375255023,4.709635381711392,1.8261505547826231,174.41201207197653,10.217616382214423,6.971809367153908,5.783244946364939,2.862399314465268,0.0,0.0,4.794537184071822,0.0,0.0,6.399401534821945,12.772326436151324,73.91752364149973,41.94460360647102,6.971809367153908,47.91035891437156,5.783244946364939,2.862399314465268,0.0,23.09686352548601,69.03739294989808,0.0,11.625176276104837,0.0,12.319835853677588,0.0,0.0,0.0,0.0,30.06536226501201,4.794537184071822,35.4166993791636,90.73349667601592,11.625176276104837,0.0,0.0,0.0,57.53,109.5426776978539,8.906812852582483,0.0,0.0,0.0,6.399401534821945,5.920434318855644,0.0,0.0,10.217616382214423,31.64832899403989,227.41104121114435,0.0,13.085980531309474,8.755911962574796,-16.431873320315784,-16.464951998316675,-2.091066583537046,-36.77269255451776,-4.742349248341317,0.0,0.75,23.0,2.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,2.0,3.0,3.0,3.0,0.0,3.0,4.0,2.607400000000001,87.33560000000003,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
-bromopropylate,-4.93,-64.95459152896544,3.849669924728001,-65.7989796600049,5.9485076300946345,0.0,-11.020704985247404,-7.171006074781355,-9.095848738840154,22586.363858010427,679464.8090400026,236.50923895021984,0.148977618275597,13.741149140211636,13.741149140211636,0.431777355232216,-4.054036517384734,0.735227222232076,428.11999999999983,411.9920000000001,425.9466185720005,116.0,0.0,0.34744369889777,-0.460310659169069,0.460310659169069,0.34744369889777,1.181818181818181,1.636363636363636,2.0,11.28295550941046,-0.24485311053294,2.6244395787206773e-16,-2.520480292870172,0.057993122238221,-2.56005796233698,2.164219590049975,-1.08560511696403,2.807341113186735,3.235819847272443,1164.56928286882,29.91976706183824,26.480673817410043,13.652666895639452,17.03934021770728,13.352709344400816,7.030457593051658,3.777794387270286,5.363790926384991,2.375323635892425,3.168321905449777,1.44023940871617,1.836738543494846,-1.169999999999999,42480685.72474168,5.7235043308025,6.939849894719326,3.59082505258118,168.6838024513856,9.84567114490726,0.0,0.0,7.032250468216322,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,56.02956262655188,49.00036204863853,17.169990368686147,18.41684503248197,35.20158667153238,37.82919308385055,1.431199657232634,0.0,0.0,25.38485307252504,0.0,68.41169167636517,0.0,0.0,0.0,0.0,0.0,31.859887795898697,18.589331163241685,15.132450948855558,0.0,45.39206556053868,57.28478869297119,0.0,0.0,0.0,46.53,99.76585003684208,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41.70555894080596,21.992577999785933,130.3949959957838,5.643400483178171,13.741149140211636,4.5469850718065,-6.098599773242629,-2.290745464852607,-7.975651035105399,-4.054036517384734,-7.740831233728063,0.0,0.235294117647058,22.0,1.0,3.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,1.0,5.0,7.0,0.0,0.0,0.0,2.0,4.3991000000000025,92.51080000000002,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pyrazon,-2.878,-42.88968213,2.79542822,-43.47709178,7.883,0.0,-10.4761,-7.6807,-9.0784,8643.731271,227067.131891,146.93878,0.2418,12.214503968253966,12.214503968253966,0.064131183337532,-1.110465482489291,0.793382309910836,221.64700000000005,213.583,221.035589556,76.0,0.0,0.291875441161385,-0.396048531337738,0.396048531337738,0.291875441161385,1.466666666666666,2.2,2.8666666666666663,12.708871860003418,-0.140298300950261,0.541795841422697,-2.223448366387854,0.5925281055898091,-2.391938503932466,3.186787288782754,-0.620838667648233,2.475697821537184,2.929995507667841,839.4004013794346,17.63531001146206,15.127853549972963,7.883782495991418,10.589999272823986,7.631960763736377,4.115498045745689,2.464955194163033,2.842919667172261,1.5425498294026192,1.883223473581675,0.886967515995942,1.009279388769716,-1.8099999999999992,82094.13976217304,3.980499762284877,3.744477633359755,1.7121178631944631,102.26677463221138,5.719716975726273,5.022633313741326,2.823684156656401,0.0,5.559266895052008,0.0,4.794537184071822,0.0,9.780484743446223,0.0,29.7281960132224,12.08483741532659,0.0,25.7722190972032,11.04823549367772,17.28832616491608,0.0,9.780484743446223,0.0,0.0,5.719716975726273,51.76142614199639,0.0,5.687386274683562,11.27898387077828,5.687386274683562,0.0,11.600939890232516,9.780484743446223,0.0,0.0,8.224551337021321,41.17952593320306,7.846317470397728,5.687386274683562,0.0,60.91,58.34166150729169,4.794537184071822,0.0,5.719716975726273,4.6818029351451855,0.0,0.0,0.0,0.0,5.098681808301038,22.64917538391024,60.46036053721901,5.735836027826768,12.214503968253966,2.80261999244142,-2.322981229528848,0.0,-3.3823867262954552,-0.7301747921390771,0.0,0.0,0.0,15.0,2.0,4.0,0.0,0.0,0.0,1.0,1.0,2.0,4.0,1.0,5.0,2.0,0.0,0.0,0.0,2.0,1.4681,59.25640000000001,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylbutan-2-ol,0.15,-20.90032322126219,11.884223039464944,-21.16446282413507,2.068524885926274,0.0,-10.890464699108907,0.993779511216688,-4.94834259394611,2106.4221495888755,43563.5151264975,67.67273861681366,0.0,7.333333333333334,7.333333333333334,3.586458333333334,-3.765625,0.509763465928482,88.14999999999993,76.05399999999999,88.088815004,38.0,0.0,0.210825886967796,-0.390482851832272,0.390482851832272,0.210825886967796,2.166666666666666,3.0,3.166666666666666,-1.754082924534687e-15,-0.249225387880674,-1.9413301660076127e-16,-2.652951445693837,-0.062602958724801,-2.635146686132789,-4.4795507385565755e-16,-1.146676221579615,1.9587591635087624,6.27092478546487,279.0603057738764,15.207106781186548,14.908248290463863,2.908248290463863,7.560660171779822,7.112372435695795,1.2041241452319311,0.806186217847897,0.806186217847897,0.176031036307982,0.176031036307982,0.0,0.0,-0.04,1880.408796968412,0.509750800996795,1.605659928656361,3.96,55.93956949775302,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,20.076709135920737,15.07834411787242,5.601050810983688,20.18715230897963,0.0,1.431199657232634,0.0,0.0,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,42.00694537108886,0.0,0.0,0.0,0.0,20.23,32.52965206420011,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,16.509543775105055,84.55708333333331,0.0,0.0,3.648125,-3.765625,0.0,0.0,-3.765625,-10.923958333333337,0.0,1.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,5.0,0.0,0.0,0.0,0.0,1.1673,26.58879999999999,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-p-Cresol,-0.73,-23.13149302,4.18280217,-23.50321281,1.962,0.0,-10.139,-5.9562,-8.0476,2804.469797,66936.759295,83.727611,0.0424,7.418449074074074,7.418449074074074,0.580555555555555,-2.7357898715041573,0.535935436428786,108.13999999999994,100.07599999999998,108.057514876,42.0,0.0,0.293092070480711,-0.507966648155533,0.507966648155533,0.293092070480711,1.625,2.375,2.875,8.128797292284096e-16,-0.243475987703821,2.1411936607333998e-16,-2.284978014541898,-5.532314020933679e-17,-2.139097130269376,1.0296892182506422e-17,-0.945754888074906,2.13871823790668,3.67281768700298,394.3706069520281,12.6712083963243,11.908248290463863,3.908248290463863,7.213431283003729,5.862372435695795,1.9541241452319311,1.2041241452319311,1.2041241452319311,0.602062072615965,0.602062072615965,0.301031036307982,0.301031036307982,-0.98,2085.250281959013,1.127691298419683,1.8646221994975432,0.997109257083298,59.91701324555934,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,17.648288907023584,18.93672953262227,4.11227566851066,5.483034224680881,14.704118084298752,0.0,1.431199657232634,0.0,0.0,6.851892117295679,0.0,29.733126322350174,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,6.851892117295679,15.158761384888534,24.16967483065318,0.0,0.0,0.0,20.23,42.33453027292976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,11.026509550424176,57.51359882842025,0.0,0.0,3.956404006046863,-0.66361111111111,-0.580555555555555,-2.740046296296294,0.0,-2.7357898715041573,0.0,0.142857142857142,8.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,2.0,0.0,0.0,0.0,1.0,1.700619999999999,32.843799999999995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Ethyl formate,0.15,-17.61575405,5.09028728,-17.7908486,3.13,0.0,-11.9167,-6.8264,-9.3715,988.698785,20938.052371,46.43517,0.015,9.860486111111111,9.860486111111111,1.7026620370370371,-3.077546296296296,0.43656455010269,74.07899999999997,68.03099999999999,74.036779432,30.0,0.0,0.292565419943748,-0.468195181644035,0.468195181644035,0.292565419943748,2.8,3.6,3.8,3.274200128093203e-16,-0.247428851888253,-0.127105006041933,-2.377387307823655,-0.026313338461643,-2.403026921474581,-7.173683796853972e-17,-1.054060408664435,1.560315158986234,4.340652398986659,159.7005558050492,9.284457050376172,8.316496580927726,2.3164965809277263,4.6665022194363885,3.862372435695794,0.862372435695794,0.287457478565264,0.287457478565264,0.092697702974649,0.092697702974649,0.020833333333333,0.020833333333333,-0.53,99.86017017511902,0.600159264681777,3.469999999999999,3.469999999999999,39.174025587180296,4.736862953800049,0.0,1.37075855617022,0.0,6.448272503918149,0.0,4.794537184071822,0.0,0.0,0.0,0.0,6.851892117295679,4.11227566851066,9.300502355256729,17.755951474893187,6.448272503918149,0.0,0.0,0.0,6.851892117295679,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.007257746834435,9.53140013787187,0.0,15.076443454316998,0.0,0.0,0.0,0.0,26.3,19.85914986413012,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,8.224551337021321,42.638263888888886,0.0,9.860486111111111,0.0,0.0,0.0,0.0,-1.7026620370370371,-6.129421296296296,0.0,0.6666666666666661,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.1793,17.689999999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"N,N-Dimethylaniline",-1.92,-25.64901906,3.54286741,-26.08720052,3.148,0.0,-9.1953,-5.6524,-7.4239,4049.456402,93694.26225,100.45689,0.0776,7.611574074074074,7.611574074074074,0.110925925925925,-3.181275982615269,0.546827448744018,121.18299999999992,110.09499999999996,121.089149352,48.0,0.0,0.064462956313896,-0.377661478712754,0.377661478712754,0.064462956313896,1.333333333333333,2.0,2.555555555555555,1.434113167785169e-16,-0.244322203247327,-1.484039717042193e-16,-2.49807301156762,-7.752506246272498e-17,-2.55868635668982,-7.114209191053063e-17,-0.9501635412592632,2.258108414187763,3.756306956590191,485.6904915155955,16.04145188432738,15.447213595499958,4.447213595499958,8.79743494847109,7.670820393249937,2.170820393249937,1.309016994374947,1.309016994374947,0.7104101966249681,0.7104101966249681,0.355205098312484,0.355205098312484,-0.98,9574.379676156115,1.092515399695488,2.533930223385564,1.4567376919048352,71.37579652033949,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.127256122989884,12.08483741532659,27.86359141226937,6.853792780851101,15.07834411787242,5.687386274683562,0.0,0.0,0.0,0.0,18.85156353141497,30.21209353831648,0.0,0.0,4.899909730850478,5.687386274683562,0.0,0.0,13.951653800564491,0.0,0.0,15.07834411787242,30.21209353831648,0.0,0.0,0.0,3.24,49.85113361356453,0.0,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,15.07834411787242,80.8889559712774,0.0,-0.110925925925925,0.0,-0.864814814814814,0.0,-4.05066326530612,0.0,-6.362551965230539,0.0,0.25,9.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,1.7526000000000002,40.76900000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Decalin,-5.19,-30.64250085,12.40622163,-31.08878655,0.0,0.0,-10.8009,1.6053000000000002,-4.5978,5664.209658,122352.616451,111.354141,0.0,8.425,8.425,4.014519557823129,-4.245833333333334,0.481193196934053,138.25400000000005,120.10999999999996,138.140850576,58.0,0.0,0.03055253702542,-0.053021665865312,0.053021665865312,0.03055253702542,0.8,1.1,1.4,-0.072022159316632,-0.19044410278691,-0.482750453194997,-2.905224079457102,-0.471566360662875,-2.7883752407553253,-0.24133678646724,-1.205250663341535,2.48801907258611,3.232032387918313,587.1548783157999,23.0,23.0,5.0,11.75,11.75,2.75,1.75,1.75,1.125,1.125,0.6875,0.6875,0.0,231328.5493118388,0.963139120095124,2.9387755102040822,1.209876543209876,89.3015367533611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,50.98339921063503,11.787915370726155,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,11.787915370726155,50.98339921063503,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.787915370726155,75.65705322169899,0.0,0.0,0.0,0.0,0.0,62.77131458136118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,143.6705782312925,0.0,0.0,0.0,0.0,-8.491666666666667,0.0,-32.678911564625864,0.0,0.0,1.0,10.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,3.3668000000000022,43.91600000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Butanethiol ,-2.18,-16.908396940586258,4.620168052103296,-17.118365511599045,2.81113458542955,0.0,-10.019545605158612,-5.399379765479694,-7.709459671697285,2118.8406090164344,57271.985808685095,71.05664647373133,0.019048165248058,7.203125,7.203125,0.304652777777777,-3.363541666666666,0.49025297206668,90.19099999999996,80.11099999999999,90.05032132,32.0,0.0,0.102211363532399,-0.179364079376773,0.179364079376773,0.102211363532399,2.4,3.4,4.0,-0.030000995505726,-0.247603667212167,-0.738542552819837,-2.578341222692713,-0.601279218928346,-2.475683609542779,-0.126950963440976,-1.115183346573843,2.011967158115842,5.37946401332549,228.06711246966344,12.707106781186548,12.408248290463863,3.224744871391589,6.310660171779822,5.862372435695795,1.362372435695794,0.352062072615965,0.556186217847897,0.113531036307982,0.215593108923948,0.025515518153991,0.076546554461974,0.35,657.9132607038805,0.491618812902912,4.349999999999999,4.349999999999998,52.719744903903525,0.0,1.123799173032188,0.0,0.0,0.0,0.0,0.0,0.0,12.53269603815698,0.0,13.22481701862506,12.077881786479535,12.33682700553198,0.0,12.33682700553198,12.53269603815698,1.123799173032188,0.0,0.0,19.59774191995444,5.704956885150159,0.0,0.0,0.0,0.0,0.0,0.0,12.53269603815698,6.828756058182346,0.0,0.0,31.934568925486413,0.0,0.0,0.0,0.0,0.0,25.3026988051046,0.0,0.0,12.53269603815698,0.0,0.0,0.0,0.0,0.0,0.0,13.460626178564167,70.02717592592593,-0.304652777777777,0.0,0.0,-2.939583333333333,0.0,0.0,-6.657523148148148,-3.292083333333334,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,4.0,0.0,0.0,0.0,0.0,1.7163,28.76099999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzo(e)pyrene,-7.8,-48.9791088,2.60859177,-49.95165978,0.064,0.0,-9.981,-7.3724,-8.6767,15823.631104,410304.381071,204.89668,0.3159,8.519562547241119,8.519562547241119,0.029195011337868,-0.582942281851012,0.243454183724761,252.3160000000001,240.22,252.093900384,92.0,0.0,0.062947222873275,-0.061607055983634,0.062947222873275,0.061607055983634,0.45,0.9,1.4,11.25679085521293,-0.092695635087635,0.553149220501263,-2.284836361327608,0.617196340849777,-2.046718186006954,3.226589105855433,-0.416925229192506,2.762163474404922,2.445454081897709,1561.2291911662985,23.54700538379252,22.0,10.0,14.92820323027551,12.0,6.0,4.5,4.5,3.5,3.5,2.6875,2.6875,-2.599999999999998,12437569.130435562,4.195116354118112,3.486521567643158,1.119858603711653,132.99673212858707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,72.50902449195954,43.089793715718365,0.0,16.44910267404264,16.44910267404264,43.089793715718365,0.0,0.0,0.0,0.0,0.0,72.50902449195954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,72.50902449195954,0.0,43.089793715718365,0.0,0.0,72.50902449195954,0.0,0.0,43.089793715718365,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,100.25142248257328,0.0,0.0,-0.726917989417986,0.0,0.0,-6.191171159821954,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,5.737200000000003,87.65200000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Tetrachloroethylene,-2.54,-22.45446866,3.72962871,-22.52705706,0.0,0.0,-11.2482,-7.5186,-9.3834,2525.244933,98470.035662,77.983436,0.0609,4.993827160493827,4.993827160493827,0.098765432098764,-0.098765432098764,0.51797640201532,165.834,165.834,163.87541072,36.0,0.0,0.136441793272013,-0.068220896636006,0.136441793272013,0.068220896636006,0.6666666666666661,0.833333333333333,0.833333333333333,35.54379590352167,11.22151755812292,1.8759279385243848,-1.754816993950028,2.195521962341772,-1.474710379152078,6.672996403618488,2.251521850095896,1.360964047443681,3.675948764555208,55.61727061434748,5.154700538379251,2.511857892036909,5.535573676110726,2.642734410091836,1.005928946018454,2.517786838055363,0.52082161586637,2.419607704741967,0.142857142857142,1.2857142857142851,0.0,0.0,0.899999999999999,13.609640474436812,6.900000000000001,2.975404326822096,3.104081632653062,55.6276550175686,0.0,8.982936348315855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,0.0,8.982936348315855,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,0.0,0.0,0.0,8.982936348315855,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.982936348315855,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,-0.197530864197529,19.975308641975307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0682,30.438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Pentanone,-0.28,-19.86554567522098,3.905566445423887,-20.12969339775106,4.013465557805682,0.0,-10.74064625201026,-6.835082896539319,-8.787835505390401,1870.1622265242568,40087.39304388371,64.45422746928048,0.045567524867468,11.309861111111111,11.309861111111111,2.097222222222221,-3.536805555555556,0.495768832106522,86.13399999999996,76.054,86.07316494,36.0,0.0,0.131861521729664,-0.299740651390819,0.299740651390819,0.131861521729664,1.833333333333333,2.333333333333333,2.666666666666666,-8.005925037175104e-21,-0.24900632941391,-1.723037513317533e-16,-2.473807505622459,-8.306870787963815e-17,-2.439402340674291,-1.1620396581051651e-16,-1.062812206181509,1.9793945066949807,5.401471173559418,254.56496430454683,13.577350269189626,12.908248290463863,2.908248290463863,6.654700538379251,6.204124145231932,1.2041241452319311,0.579124145231931,0.579124145231931,0.227062072615965,0.227062072615965,0.03125,0.03125,-0.33,874.8923719591816,0.5745880537468471,2.884132762312634,1.942479564032697,52.41024658713791,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,13.70378423459136,0.0,26.45343536436096,0.0,18.50212274577402,5.783244946364939,0.0,0.0,0.0,26.44963403725012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,40.15721959895233,0.0,0.0,0.0,0.0,17.07,32.23287898361506,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7075855617022,68.35564814814815,0.0,11.309861111111111,0.0,0.0,-2.097222222222221,0.0,-7.073611111111112,-6.828009259259261,0.0,0.8,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,1.3755,25.588999999999988,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Acrylonitrile,0.15,-10.80017462,4.12644399,-11.03398166,4.533,0.0,-11.7041,-7.5777,-9.6409,648.523718,15749.033135,40.335922,0.045,7.769814814814815,7.769814814814815,0.5972222222222211,-0.7337962962962961,0.372551159280962,53.06400000000001,50.04,53.026549096,20.0,0.0,0.090531375373804,-0.193121260786727,0.193121260786727,0.090531375373804,2.75,3.5,3.5,10.82017217444779,-0.163603356880592,1.3877787807814449e-17,-1.84627801064342,-1.3010426069826053e-17,-1.73702957418116,1.552337260552648,-0.527413486345736,1.645711370407578,4.072805029219777,127.60567104826092,5.861807319565799,4.947213595499958,1.947213595499957,3.180739212552621,2.223606797749979,0.723606797749978,0.236803398874989,0.236803398874989,0.055901699437494,0.055901699437494,0.0,0.0,-0.77,27.977093296928835,0.587230860347531,2.23,1.23,29.387023406410663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.261891554738487,0.0,6.531038962001867,0.0,6.052071746035566,10.181496981302931,4.11227566851066,0.0,5.261891554738487,0.0,0.0,0.0,0.0,12.583110708037434,0.0,6.069221312792274,0.0,0.0,0.0,0.0,0.0,0.0,11.33111286753076,4.11227566851066,12.583110708037434,0.0,0.0,0.0,23.79,12.583110708037434,0.0,0.0,0.0,0.0,0.0,6.069221312792274,0.0,0.0,0.0,9.374167223249149,19.058888888888887,0.0,0.0,7.769814814814815,0.0,0.0,0.738425925925926,0.0,-0.7337962962962961,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.695979999999999,15.81,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Flumethasone,-5.613,-91.22773724,2.38483511,-92.2192317,9.858,0.0,-10.6561,-8.2713,-9.4637,29992.537572,685653.019775,256.115812,0.423,19.8370489654195,19.8370489654195,2.246610800790319,-6.31849832294029,0.6458961652645251,410.45699999999965,382.2330000000002,410.1904804360007,160.0,0.0,0.211546188782588,-0.389712382287849,0.389712382287849,0.211546188782588,1.517241379310344,2.379310344827586,3.034482758620689,9.5084542337453,-0.246567858504119,-4.3636678221014053e-17,-2.8927604911775253,-2.4727863386819397e-18,-2.9372648935140813,3.6514047500213724e-16,-1.093532241858094,3.171089746737528,2.764730110646277,1890.327459735656,45.5854219586974,41.79717039833777,13.79717039833777,24.845440867594988,21.37333007056048,7.648585199168885,6.493076317421192,6.493076317421192,5.074053711270997,5.074053711270997,3.57677086704114,3.57677086704114,-1.44,108754063538.31696,5.669349338588789,6.048791753791716,2.188483334830496,207.6365057932813,15.326424573321638,18.30776308861196,17.235249711475557,4.293598971697903,0.0,0.0,9.589074368143644,8.78083009534964,0.0,0.0,19.75585598062693,55.43583021415037,41.39759263522061,15.675327920141529,67.96529294107049,11.566489892729878,4.293598971697903,0.0,28.5118539948828,63.172006747266494,6.558985242916289,23.72931976817597,0.0,0.0,0.0,8.78083009534964,0.0,0.0,61.24305437205704,9.589074368143644,28.5118539948828,73.9434149601307,23.72931976817597,0.0,0.0,0.0,94.83,133.53865564597146,16.442867148994743,8.78083009534964,0.0,0.0,0.0,0.0,0.0,0.0,15.326424573321638,31.708770095102302,277.71380150347386,0.0,27.449627224466788,11.718426319062226,-26.25086164893976,-23.533283502931454,-7.315944406248111,-28.84153364355004,-20.44023184533354,0.0,0.7272727272727271,29.0,3.0,5.0,4.0,0.0,4.0,0.0,0.0,0.0,5.0,3.0,7.0,8.0,3.0,0.0,3.0,4.0,1.8436999999999992,100.22340000000004,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Hexanone,-0.8,-23.03135007247596,3.920579568072575,-23.34199837437805,4.199825670430972,0.0,-10.79073075222523,-6.8701490518676,-8.830400353927566,2609.476809622947,55872.371610556336,76.06569156748257,0.048701384137007,11.37876842403628,11.37876842403628,2.182291666666665,-3.850462962962964,0.527852924360064,100.16099999999992,88.06499999999998,100.088815004,42.0,0.0,0.12933977260317,-0.300031024994876,0.300031024994876,0.12933977260317,2.0,2.857142857142857,3.428571428571428,-1.462481157458487e-16,-0.248453346304747,-8.641719891038147e-17,-2.58554074540624,-2.223298561992543e-16,-2.487388920406064,-6.428201126405175e-16,-1.122930473550121,2.120465172203032,5.855265061987933,359.39634783763995,16.077350269189626,15.408248290463863,3.408248290463863,7.904700538379251,7.454124145231932,1.4541241452319311,0.704124145231931,0.704124145231931,0.238531036307982,0.238531036307982,0.088015518153991,0.088015518153991,-0.33,3074.674499694397,0.6867819186500671,3.84636684303351,5.669999999999999,61.585129701870144,4.794537184071822,5.783244946364939,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.22481701862506,13.22481701862506,22.82202757537201,0.0,21.24363985811446,5.783244946364939,0.0,0.0,0.0,32.8225589385795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,0.0,49.271661612622175,0.0,0.0,0.0,0.0,17.07,38.60580388494444,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.2223365457294,0.0,11.37876842403628,0.0,0.0,-2.182291666666665,0.0,-11.419351851851854,-7.082794784580501,0.0,0.833333333333333,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,1.7656,30.20599999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Terbumeton,-3.239,-49.8920741660615,4.036799131758098,-50.53167229471297,4.171167989963855,0.0,-10.213879460247195,-6.177084486337752,-8.195486999321407,11036.264294244504,241399.6765810272,158.07826200527862,0.082186428797426,8.149039233749054,8.149039233749054,0.5068523242630381,-4.042878991874527,0.809174953468184,225.29600000000016,206.144,225.158960228,90.0,0.0,0.322270412359074,-0.466618536940207,0.466618536940207,0.322270412359074,1.375,2.1875,2.875,1.589126941051388e-16,-0.249136847306189,-1.325512341319888e-16,-2.655975188355669,-8.229976210663357e-17,-2.680679788625983,6.974661511674147e-17,-1.090610138077361,2.53983268261237,4.024544210043366,861.6968144995661,28.21517847069432,26.644316267963653,7.644316267963653,15.11000889807586,13.03874345896357,3.644316267963653,2.365866848325927,2.365866848325927,1.106180983585035,1.106180983585035,0.6811786427515191,0.6811786427515191,-1.589999999999999,3905124.820816016,2.32149945069471,4.957769500353003,3.8784398541318943,122.66876422750076,15.3564896603768,0.0,2.823684156656401,11.896678561972989,0.0,6.010464839586836,0.0,0.0,14.951935562841626,0.0,0.0,27.40756846918272,31.226404723082364,11.150228127393248,30.863442565350187,11.896678561972989,0.0,14.951935562841626,0.0,32.946493721566064,24.15443884977529,0.0,0.0,6.010464839586836,15.3564896603768,11.896678561972989,6.010464839586836,0.0,34.025672958423506,0.0,0.0,50.7104639240765,0.0,2.823684156656401,0.0,0.0,71.96000000000001,75.00807597290115,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.688798516641675,26.12657961155013,147.24955569727888,0.0,9.824747732426305,-1.177182539682538,-4.042878991874527,-2.8755857898715043,-1.350585789871505,0.0,-19.038608630952385,-3.339461687452758,0.7000000000000001,16.0,2.0,6.0,0.0,0.0,0.0,0.0,1.0,1.0,6.0,2.0,6.0,6.0,0.0,0.0,0.0,1.0,1.522399999999999,63.918400000000034,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Methylheptane,-5.16,-26.32246570812599,12.702695955649924,-26.720755108010422,0.041549155246225,0.0,-11.150058397605852,1.552612464682902,-4.798707749704388,4366.524184437598,90558.86510349748,98.2732985969832,0.0,7.910416666666666,7.910416666666666,3.827184311224492,-4.415625000000001,0.526101680217279,114.2319999999999,96.08799999999998,114.140850576,50.0,0.0,0.029974631601376,-0.065382211011811,0.065382211011811,0.029974631601376,1.75,2.75,3.375,-0.079104339357015,-0.249276527467195,-0.607710251082995,-2.727417275243111,-0.5878076490859381,-2.601430804311545,-0.290919033020545,-1.174737767486845,2.319658262898764,7.031319234190983,514.7798577019571,22.0,22.0,4.0,10.75,10.75,1.75,0.875,0.875,0.375,0.375,0.125,0.125,0.0,48995.82182894769,0.6272,5.142857142857143,4.166666666666667,78.58331483162641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.04737595720455,5.893957685363079,24.67365401106396,0.0,24.67365401106396,0.0,0.0,0.0,5.893957685363079,46.04737595720455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,70.72102996826854,0.0,0.0,0.0,0.0,0.0,51.94133364256763,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.67365401106396,133.22396896258505,0.0,0.0,0.0,0.0,-4.388541666666668,0.0,-16.98626700680273,-11.84916028911565,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,3.222700000000002,38.98,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dibromoethane",-1.68,-14.484887031922868,4.64341337725926,-14.576174092895023,0.429551459782498,0.0,-11.775929053243807,-7.13249694078245,-9.45416713527382,1769.9017658485168,82221.09168605294,65.94617190317766,0.036735151315741,6.744791666666667,6.744791666666667,1.9999999999999991,-2.0,0.549640041599037,187.862,183.83,185.867974328,26.0,0.0,0.039522650374041,-0.091903898576795,0.091903898576795,0.039522650374041,1.5,1.75,1.75,0.0,-0.178579323852935,-0.061241585431495,-2.304520259793176,0.0,-2.36047489464947,-1.375422129083588e-32,-0.8109152818303711,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,5.755928946018456,4.927922024247863,3.25,2.627964473009227,2.213961012123931,0.188982236504613,0.9819805060619652,0.035714285714285,0.964285714285714,0.0,0.0,0.96,21.30605883387173,1.227569000782808,3.96,2.96,48.45917035418014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,0.0,16.04742007561047,0.0,5.483034224680881,31.859887795898697,0.0,0.0,0.0,0.0,10.564385850929591,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,10.564385850929591,0.0,0.0,5.483034224680881,0.0,0.0,0.0,0.0,0.0,10.564385850929591,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.859887795898697,5.483034224680881,26.979166666666668,5.020833333333333,0.0,-3.999999999999999,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,1.7762,27.588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Chloroxuron,-4.89,-58.34569251049024,3.465427114447751,-59.16135458462082,8.424104710021119,0.0,-9.969045155587144,-6.503630827251463,-8.236334427229096,16431.558521208583,416248.2471196003,201.5377796603924,0.149590697938275,12.556396783514838,12.556396783514838,0.415469581057604,-3.547395609273577,0.9190608858440432,290.7499999999997,275.63,290.0822054000004,104.0,0.0,0.320816670606767,-0.457380094825926,0.457380094825926,0.320816670606767,1.2,1.75,2.3,11.191935435234443,-0.244322203247325,0.013279536864022,-2.476235227674419,0.153755163854532,-2.612307020245561,2.128170743730418,-0.996423554529872,2.7209495034505373,2.681158091152372,1124.8252515935328,27.36736081903094,24.588888244936868,10.344817190955323,15.744699811203237,12.36660225645026,5.297353133959531,3.152687178669434,3.530651651678662,1.76327684584244,1.952259082347054,0.985878722307804,1.080369840560111,-2.199999999999999,11583626.226089625,4.397493084976017,6.300630971696413,3.89715778568533,143.60396721375002,14.946586037938904,11.49902366656781,1.4118420783282,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,11.600939890232516,48.33934966130636,32.8862247260107,10.96606844936176,30.133862002583143,23.31944067725415,0.0,4.899909730850478,0.0,0.0,19.261467153852863,53.36198297504769,0.0,11.49902366656781,10.046676307088426,10.481923458755384,11.49902366656781,11.600939890232516,24.88267804375304,0.0,0.0,19.19061978638308,48.33934966130636,6.434475392069527,0.0,0.0,41.57000000000001,100.7408843133405,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.940264708743854,120.27730877279056,5.704008215202668,11.946803779084552,-0.944469204067106,-1.105082304526749,-1.690782007311137,-9.315218254847837,0.0,-7.094791218547154,0.0,0.133333333333333,20.0,1.0,4.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,1.0,5.0,5.0,0.0,0.0,0.0,2.0,4.225800000000003,80.67370000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-Azobenzene,-4.45,-36.56360003,0.80752344,-37.2107334,0.222,0.0,-9.2495,-8.442,-8.8458,7944.708771,196932.927129,143.522377,0.9607,7.703040018476527,7.703040018476527,0.478878495842781,-0.605545267489712,0.6244365883138271,182.22600000000008,172.14599999999996,182.08439832,68.0,0.0,0.085659038877543,-0.150578089590931,0.150578089590931,0.085659038877543,0.642857142857142,1.0,1.357142857142857,11.159871800667094,-0.093520422815957,0.50722655017536,-2.17154941402458,0.565593769520302,-1.9636315448686608,2.5476308827939853,-0.433208796676622,2.5673949512322523,2.670105708774363,747.6081307937965,18.342416792648606,16.894427190999917,6.894427190999916,11.089999272823986,8.647213595499958,3.647213595499957,2.147213595499958,2.147213595499958,1.223606797749979,1.223606797749979,0.6868033988749891,0.6868033988749891,-1.959999999999999,146084.77272511518,2.764392361111111,4.325414891698436,2.263271661605819,96.98498017172815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.228500251258795,0.0,36.25451224597977,24.16967483065318,0.0,25.08235811106932,13.7075855617022,11.374772549367124,0.0,0.0,10.228500251258795,0.0,0.0,60.42418707663295,0.0,0.0,0.0,11.374772549367124,0.0,0.0,0.0,0.0,0.0,13.7075855617022,70.65268732789175,0.0,0.0,0.0,24.72,71.79895962600008,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.228500251258795,13.7075855617022,75.90010292750914,0.0,0.0,7.061330309901738,-0.957756991685562,0.0,-6.003676245725307,0.0,0.0,0.0,0.0,14.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,4.102000000000002,57.06000000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Isopropyltoluene,-3.77,-28.55254885,4.53957128,-29.06004752,0.221,0.0,-10.3583,-5.8188,-8.0885,5326.771522,122917.458074,114.110885,0.0381,7.993660241874528,7.993660241874528,0.9586262282690852,-3.509693287037038,0.5532584920101851,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062580616349102,-0.059041992196887,0.062580616349102,0.059041992196887,1.4,2.1,2.6,-9.131503773171357e-16,-0.247486073962769,-0.012977392799832,-2.543466254516024,-9.8940895935655e-17,-2.403843007027892,-3.995157513571095e-16,-1.076013193420073,2.318056569119689,4.05326691370835,602.4750612711268,19.46410161513776,19.0,5.0,10.38675134594813,9.5,2.5,1.625,1.625,0.875,0.875,0.4375,0.4375,-0.78,43301.29671115579,1.155447255440044,2.869483956166409,1.598288065805947,82.56075857943272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.436910556941534,18.309301294355755,13.7075855617022,5.483034224680881,19.19061978638308,0.0,0.0,0.0,0.0,26.44963403725012,0.0,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,49.91526468973155,24.16967483065318,0.0,0.0,0.0,0.0,61.74621185129728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.12875330687832,0.0,0.0,0.0,-2.134089191232047,-3.451351095993954,-4.499074074074072,0.0,-10.044238945578234,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,3.118420000000002,45.26800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,6-Dichlorophenol",-1.79,-28.06181023,4.00426791,-28.35949442,2.982,0.0,-10.7305,-6.7263,-8.7284,3761.672748,114794.87877,96.749763,0.0618,7.264320987654321,7.264320987654321,0.221296296296295,-0.378888888888888,0.622739722153386,163.00300000000004,158.971,161.963920108,48.0,0.0,0.293256374411483,-0.504827127515844,0.504827127515844,0.293256374411483,1.444444444444444,2.0,2.444444444444444,12.84454581165779,-0.091322250995823,0.651736400906559,-2.142322922342171,0.963763880726146,-1.923076893008513,4.153669012051169,-0.7471858757741131,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,8.164177236482317,5.676035128519226,6.00210641759854,3.990336908705022,2.838017564259613,1.332088618241158,2.088017564259613,0.743195984101625,1.275463807072944,0.350879297417432,0.6827186767791891,-0.4,701.8677369106731,3.128848576467624,2.4602853745541022,1.288581314878892,68.5387215842548,5.108808191107212,0.0,5.749511833283905,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,29.24429848812833,12.08483741532659,0.0,14.157542295993313,9.221083859617874,23.20187978046503,1.431199657232634,0.0,0.0,0.0,0.0,28.17252275047253,0.0,5.749511833283905,0.0,0.0,5.749511833283905,23.20187978046503,6.540007848339846,0.0,0.0,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,20.23,0.0,0.0,0.0,33.92203458375644,0.0,0.0,0.0,0.0,0.0,5.108808191107212,28.74535510620833,28.357901234567898,11.1112037037037,0.0,3.612592592592594,0.0,-0.255246913580246,-1.104228395061727,0.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,2.699,38.12680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Sucrose,0.79,-81.70125633376792,9.69446762269452,-82.27763754543108,7.3703519386079694,0.0,-11.072797862573475,-1.378358552537019,-6.225578207555246,17057.15965440295,366658.8394036111,186.75852706394065,0.000104493270365,8.709955357142857,8.709955357142857,3.655003794906392,-4.895145620748303,0.237891434519349,342.2969999999996,320.12100000000004,342.11621152400056,136.0,0.0,0.223550333682793,-0.393566514999788,0.393566514999788,0.223550333682793,0.956521739130434,1.739130434782608,2.391304347826087,10.08496604542468,-0.167545262124893,-1.110226183955648e-16,-2.726529904208505,-1.041357183197725e-16,-2.922184759290878,0.144643081677708,-1.090990565035154,3.155384132504215,3.235601778519395,1106.20914151474,35.77817459305203,32.4907311951025,10.490731195102494,20.10660171779821,15.623724356957949,5.357738033247042,3.820280554681777,3.820280554681777,2.512202349956854,2.512202349956854,1.460611520414421,1.460611520414421,-0.439999999999999,895716120.1113192,5.052067884509693,7.207281294562587,3.226802069980771,162.03917075393227,55.081054390257854,49.1191114315662,6.266078368536897,17.23670841043167,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.30859027221565,74.27167417664093,0.0,11.449597257861074,0.0,0.0,54.6133157097574,19.676955728748865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,126.61033422522507,14.210588861400147,0.0,19.19061978638308,0.0,0.0,0.0,0.0,189.53,74.29027143850627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.60732848265775,40.11394295184426,187.40212569124296,0.0,0.0,30.64505943401236,0.0,-4.8524383503401385,0.0,-36.633215374992986,-13.061531399922238,0.0,1.0,23.0,8.0,11.0,0.0,2.0,2.0,0.0,0.0,0.0,11.0,8.0,11.0,13.0,0.0,2.0,2.0,2.0,-5.395599999999993,68.64140000000003,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-d-inositol,0.35,-43.39671261,11.02190627,-43.70554498,0.6980000000000001,0.0,-11.1418,-0.1199,-5.6309000000000005,4711.686692,100887.406304,97.935026,0.0,7.905416666666667,7.905416666666667,3.8089710884353742,-3.862916666666668,0.226957499104292,180.1560000000001,168.05999999999997,180.063388104,72.0,0.0,0.210720477694338,-0.38749792699247,0.38749792699247,0.210720477694338,0.583333333333333,0.75,0.833333333333333,-0.050924751140579,-0.100301800602055,-0.351178734186661,-2.750193775985943,-0.383469776903364,-2.966925935742184,-0.18789321178861,-1.116498184550857,2.6156582537570783,4.062762588849374,356.38623848312733,19.242640687119284,17.44948974278318,5.449489742783179,10.86396103067893,8.174234614174768,2.724744871391589,1.974744871391589,1.974744871391589,1.2373724356957951,1.2373724356957951,0.618686217847897,0.618686217847897,-0.24,90190.5122477978,2.411787232595313,3.249570651732814,1.326676869707172,85.70320051023661,30.65284914664328,36.48010816169992,0.0,8.587197943395806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,38.87740048366461,0.0,8.587197943395806,0.0,0.0,36.48010816169992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,75.72015525173904,0.0,0.0,8.224551337021321,0.0,0.0,0.0,0.0,121.38,36.48010816169992,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.65284914664328,16.811749280417125,88.82367346938776,0.0,0.0,22.853826530612245,0.0,0.0,0.0,-23.17750000000001,0.0,0.0,1.0,12.0,6.0,6.0,1.0,0.0,1.0,0.0,0.0,0.0,6.0,6.0,6.0,6.0,1.0,0.0,1.0,1.0,-3.8346,36.0408,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-3-Ethyl-3-pentanol,-0.85,-27.22179929442667,11.509657744633994,-27.577836954267408,2.063809750791481,0.0,-10.78654494462338,0.723107420168697,-5.03168038521158,3795.679355472024,78961.03119284907,90.98856482127516,0.0,7.633333333333333,7.633333333333333,3.756874999999999,-4.338541666666667,0.5971696682305401,116.20399999999992,100.076,116.120115132,50.0,0.0,0.210854119337523,-0.389927688303157,0.389927688303157,0.210854119337523,1.5,2.0,2.25,-2.7603604325617904e-15,-0.249006329413909,-4.0084446509024283e-16,-2.719932728611835,-0.056479112634658,-2.687115144119253,-6.541828183935015e-16,-1.156544934118285,2.236813523551386,7.219442347697955,385.9486344240156,20.207106781186543,19.908248290463863,3.908248290463863,10.060660171779825,9.612372435695796,1.7041241452319311,1.056186217847897,1.056186217847897,0.528093108923948,0.528093108923948,0.09375,0.09375,-0.04,23815.353585251607,0.731455280506015,3.079539221938775,1.826390306122448,74.28933572721743,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,20.55567635188704,19.118774703988137,20.561378342553297,5.601050810983688,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.141058659323535,0.0,0.0,60.23582939842852,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,117.15666666666664,0.0,0.0,3.756874999999999,-4.338541666666667,0.0,0.0,-12.590625000000006,-11.734375000000004,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Epitostanol,-5.41,-63.37928553,3.75079382,-64.20029541,5.373,0.0,-9.7554,-6.0047,-7.8801,22733.394179,545489.588435,224.451625,0.0618,9.878991874527587,9.878991874527587,0.422607296336553,-5.45981764928194,0.6657081006027621,306.5149999999994,276.275,306.20173658000084,118.0,0.0,0.210473836872843,-0.39255142542321,0.39255142542321,0.210473836872843,1.142857142857142,2.047619047619047,2.904761904761904,-7.301010195983664e-16,-0.245992476710265,-3.1864569686038753e-16,-2.984638003774233,-1.957705155076101e-16,-2.919218240985608,-2.676888209792599e-16,-1.1768655560667671,3.498007223116124,2.312824040455108,1601.408392677805,40.91421356237309,40.316496580927726,11.132993161855453,21.76776695296637,21.02062072615966,6.928869016623521,5.08943450831176,6.110055234471418,3.862372435695794,4.678869016623519,2.658248290463861,3.270620726159655,0.31,8611806659.883009,2.8733992864988283,4.23046805826663,1.698798954212386,175.4321823600451,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,11.761884949391115,0.0,13.70378423459136,85.3892108908809,48.83321891113391,7.450776583120208,44.860806320043615,11.761884949391115,1.431199657232634,0.0,34.40581168024588,81.2191808105441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.761884949391115,23.072005213657555,0.0,34.40581168024588,104.43918157416265,0.0,0.0,0.0,0.0,20.23,127.3868774401811,8.224551337021321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,32.958646449147686,268.24311594686213,-0.422607296336553,0.0,-3.073087031414957,-10.390529927248682,-21.24688988095239,0.0,-44.2509196139876,-9.77574886358865,0.0,1.0,21.0,1.0,1.0,4.0,1.0,5.0,0.0,0.0,0.0,2.0,1.0,2.0,3.0,4.0,1.0,5.0,5.0,4.483900000000005,88.28380000000006,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dibromobenzene",-3.5,-23.04174775,3.94042158,-23.33508676,5.9510000000000005,0.0,-11.2044,-7.264,-9.2342,4206.675069,167410.86749,105.211523,0.0858,7.354699074074074,7.354699074074074,0.066782407407407,-0.226782407407407,0.6481408061312921,235.906,231.874,233.867974328,42.0,0.0,0.063500388882054,-0.061066710513343,0.063500388882054,0.061066710513343,1.125,1.5,1.875,12.855635634832868,-0.092694993833551,0.649625909429398,-2.130924570862034,0.8411783481681481,-1.9328372551443744,4.065865086331208,-0.420380576550921,2.081571823985754,3.603567451474547,231.8128652468444,9.464101615137752,7.755928946018455,6.927922024247863,5.464101615137755,3.877964473009227,3.463961012123931,1.127964473009227,2.713961012123931,0.599696522218899,2.32126622034768,0.281991118252306,0.6784902530309821,0.179999999999999,416.3143647971509,2.842546746800186,2.64609747530695,1.326674517810683,70.78638033145093,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.08483741532659,43.94472521122529,8.945439031664828,5.483034224680881,5.483034224680881,31.859887795898697,0.0,0.0,0.0,0.0,0.0,33.115113862318005,0.0,0.0,0.0,0.0,0.0,31.859887795898697,0.0,0.0,0.0,5.483034224680881,33.115113862318005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.16967483065318,8.945439031664828,0.0,0.0,0.0,0.0,31.859887795898697,5.483034224680881,29.97273148148148,6.114398148148148,0.0,0.0,0.0,0.0,-0.587129629629628,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.2116,41.84200000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4,6-Trichlorophenol",-2.34,-32.10913317,3.69774011,-32.39365216,2.205,0.0,-10.7801,-7.0824,-8.9312,4846.783629,157791.184028,109.352579,0.085,7.319876543209876,7.319876543209876,0.156666666666666,-0.263904320987653,0.6761278584580761,197.44800000000004,194.424,195.924947756,54.0,0.0,0.293256387667364,-0.5048259317440991,0.5048259317440991,0.293256387667364,1.3,1.8,2.2,16.311739488069065,-0.082905708219514,0.8718440993820701,-2.128381153832347,1.192140257602239,-1.893748713077049,4.92567567226899,-0.747155228123608,2.126871930032342,3.563757676047911,326.4630927223895,10.171208396324303,7.5421417094915455,6.8099285475469085,6.00210641759854,3.679319145209635,3.4049642737734542,1.521070854745772,2.6549642737734542,0.8376871023539321,1.558937161829865,0.433839142257871,1.14588392558622,-0.11,701.8677369106731,4.704288835350261,2.8684763655192693,1.483432032130906,77.43701731096866,5.108808191107212,0.0,5.749511833283905,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,34.802819670697545,12.08483741532659,5.022633313741326,12.786783739823091,7.850325303447653,34.802819670697545,1.431199657232634,0.0,0.0,0.0,0.0,27.15273735655057,0.0,5.749511833283905,0.0,0.0,5.749511833283905,34.802819670697545,6.540007848339846,0.0,0.0,2.74151711234044,12.08483741532659,15.067899941223978,0.0,0.0,20.23,0.0,0.0,0.0,32.90224918983447,0.0,0.0,0.0,0.0,0.0,5.108808191107212,38.97553644027062,21.25030108339632,16.73880385487528,0.0,3.59172839506173,0.0,-0.219691358024691,-0.5278086419753071,0.0,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,4.0,1.0,0.0,0.0,0.0,1.0,3.352399999999999,43.13680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-RTI 20,-4.799,-53.15732005239157,3.573048267715983,-53.9634571258889,5.133441107728672,0.0,-10.59141319046607,-7.018377157068986,-8.80486373629297,13483.42077620002,328783.5768631397,182.6143416579196,0.129474172159718,14.382925694969344,14.382925694969344,0.342868008314436,-4.348464191232048,0.8065722650305861,255.2920000000001,241.17999999999995,255.105942288,96.0,0.0,0.258156029320012,-0.305445569577915,0.305445569577915,0.258156029320012,1.210526315789473,1.894736842105263,2.684210526315789,11.016087500893144,-0.179356252172933,1.3072843942595981e-16,-2.469634804510293,0.271297683584494,-2.6039113566698138,2.189073989600595,-0.891555445871789,2.767205234229153,2.718646133567715,1221.6371238853292,25.582903768654763,23.23342635897305,9.233426358973048,14.812177826491071,12.063926774986482,5.063926774986482,3.445464075910727,3.445464075910727,2.399828970957352,2.399828970957352,1.61798743098024,1.61798743098024,-2.159999999999999,6181181.046238983,3.9178350278395513,4.8423698419291,2.011263235264481,130.69891280514094,4.899909730850478,6.626694250678278,0.0,0.0,5.9071797293515065,0.0,4.794537184071822,4.39041504767482,0.0,0.0,36.25451224597977,23.21174039872058,20.365279780050376,22.94596235835858,28.37557201812972,11.594566004035068,0.0,0.0,0.0,6.372924901329379,18.0234636658447,65.02970413639734,0.0,0.0,4.899909730850478,10.077801322358384,0.0,0.0,19.03073366434573,6.372924901329379,0.0,40.67551144554591,48.33934966130636,0.0,0.0,0.0,20.31,96.12074897675603,9.184952231746642,0.0,4.899909730850478,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,125.83041855631144,0.0,13.119419879062733,0.0,-4.551825869236582,-1.809092025699168,-8.593784367913832,-3.235168178382464,-8.343301327475436,0.0,0.1875,19.0,0.0,2.0,0.0,1.0,1.0,2.0,0.0,2.0,1.0,0.0,3.0,2.0,0.0,0.0,0.0,3.0,3.207100000000002,73.34150000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,4-Dimethyl-3-pentanone",-1.3,-26.19675506,3.65902272,-26.55536061,3.718,0.0,-10.5826,-6.9236,-8.7531,3476.728657,74264.298107,87.78049,0.0604,12.258611111111112,12.258611111111112,2.5138888888888893,-4.064930555555557,0.5352556886923221,114.18799999999992,100.07599999999998,114.104465068,48.0,0.0,0.137436572369698,-0.299134509103993,0.299134509103993,0.137436572369698,1.375,1.75,2.0,-4.078968534404184e-16,-0.249141064531123,-2.523474444313483e-16,-2.59947598806783,-3.821034566625598e-16,-2.593304462470089,-6.00047767383517e-16,-1.096803480435343,2.186805111681757,6.62064629020696,364.068605742919,18.577350269189623,17.908248290463863,3.908248290463863,9.154700538379252,8.704124145231932,1.7041241452319311,1.0791241452319311,1.0791241452319311,0.454124145231931,0.454124145231931,0.125,0.125,-0.33,9796.886900334275,0.7986676220816481,2.852684594293651,2.101967961325131,70.76001281660236,0.0,5.783244946364939,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,27.40756846918272,0.0,30.97853515710923,0.0,23.9851569704549,5.783244946364939,0.0,0.0,11.787915370726155,27.40756846918272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.783244946364939,4.794537184071822,11.787915370726155,46.59818825556583,0.0,0.0,0.0,0.0,17.07,44.978728786273805,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,100.00365740740745,0.0,12.258611111111112,0.0,0.0,-10.643750000000002,0.0,0.0,-15.451851851851856,0.0,0.8571428571428571,8.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,6.0,0.0,0.0,0.0,0.0,1.8675,34.682999999999986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.593,-52.99376522776919,2.743682221465483,-53.67128148316088,1.957564232390868,0.0,-10.593797528425863,-7.850059810425238,-9.221880201629912,11574.328057881576,260052.1128610484,161.94078556383943,0.179651144671193,13.166314247921388,13.166314247921388,0.99540627362056,-4.71553240740741,0.575370855698894,238.2870000000001,220.143,238.131742436,94.0,0.0,0.327632476172723,-0.27680324323902,0.327632476172723,0.27680324323902,1.529411764705882,2.117647058823529,2.588235294117647,8.888351231505219e-16,-0.248488203348538,-8.761084592602082e-17,-2.675878108321657,1.232595164407831e-32,-2.820557016602285,5.497965292897343e-17,-1.103052506625594,2.600957855397315,4.596250935917388,899.7378453060018,28.54145188432738,26.119172062391502,8.119172062391506,15.074143954778489,12.901226817695626,4.00679962669571,2.866486112402,2.866486112402,1.785973999182911,1.785973999182911,0.9974663604711612,0.9974663604711612,-1.65,4016711.235247181,2.8419766503554813,4.690732453264492,2.37612030430263,126.04805303532338,0.0,5.41499046939678,2.823684156656401,11.814359458703011,0.0,6.031114512338072,20.208701074720395,4.794537184071822,0.0,0.0,25.32896051069619,25.970666821283817,20.561378342553297,1.37075855617022,39.1394326075954,17.845473971041084,0.0,10.619626706576751,11.308948154759856,33.7804933705121,0.0,11.625176276104837,0.0,0.0,10.619626706576751,4.794537184071822,0.0,0.0,17.845473971041084,9.589074368143644,11.308948154759856,55.71263026923567,11.625176276104837,2.823684156656401,0.0,0.0,75.27000000000001,85.17971847899462,14.383611552215466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.75582105537992,138.0544395628622,0.0,38.273229087931455,-1.99081254724112,-6.77259731670446,-9.961042611489038,-4.437306390148653,-4.607986111111113,-16.474590340765936,0.0,0.583333333333333,17.0,2.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,2.0,5.0,7.0,0.0,1.0,1.0,1.0,1.351099999999999,63.00040000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-gentisin,-2.943,-57.40706739472874,2.509625940084544,-58.08603657212288,2.78100233387496,0.0,-9.83310788359975,-7.323461727364104,-8.578288051140145,12367.243316163373,293582.9654797265,169.97274616425406,0.289837154311595,13.55258090041572,13.55258090041572,1.094262216492555,-3.523725080309902,0.749517787280486,262.2609999999999,248.149,262.0841235480002,100.0,0.0,0.293074797270586,-0.511293411577533,0.511293411577533,0.293074797270586,1.526315789473684,2.473684210526316,3.263157894736842,11.047277036619604,-0.243169156326065,0.032863612151586,-2.6538754778608897,0.045501568621017,-2.741697232315108,1.150759145771705,-0.950726844770557,2.716617504022484,2.431945302647711,1076.6489796692836,25.524579547452824,23.04124145231932,9.041241452319316,14.89577102825114,11.745365597551247,4.928869016623521,3.553869016623521,3.553869016623521,2.423713835083606,2.423713835083606,1.640465544619743,1.640465544619743,-2.01,6405976.954327804,3.991403881011093,4.275188800220271,1.862636272742428,129.52760050771408,19.69134228981452,23.171452300331605,5.783244946364939,0.0,2.862399314465268,0.0,4.794537184071822,0.0,0.0,0.0,6.052071746035566,18.1562152381067,8.793588858376006,38.79953175984786,40.934982147929006,5.783244946364939,2.862399314465268,0.0,11.787915370726155,12.160036053899976,7.037952458882589,47.53785334514636,0.0,0.0,0.0,0.0,0.0,0.0,35.19884984136193,14.26826309167192,11.787915370726155,16.44910267404264,47.53785334514636,0.0,2.862399314465268,0.0,75.99000000000001,84.30700217502002,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.954479336014474,24.04836494230796,119.95560487469778,0.0,13.55258090041572,8.231586637652203,0.0,-12.67218743905072,-6.547561584047197,-6.957613851095995,0.0,-3.312409538571831,0.357142857142857,19.0,2.0,5.0,2.0,1.0,3.0,0.0,0.0,0.0,5.0,2.0,5.0,4.0,0.0,1.0,1.0,3.0,1.5528,66.30360000000002,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Caffeine,-0.876,-42.17133037,3.39333437,-42.68116334,5.585,0.0,-10.7155,-7.3222,-9.0189,6657.822927,152974.335329,124.007375,0.1069,12.367749905517762,12.367749905517762,0.086921296296296,-3.359733560090703,0.5384628262372211,194.19400000000007,184.114,194.08037556,74.0,0.0,0.331703432635988,-0.327863466099482,0.331703432635988,0.327863466099482,1.357142857142857,2.1428571428571432,2.785714285714285,11.493497822420313,-0.245713379373284,2.115331657324661e-17,-2.294240773444248,8.156375057173175e-17,-2.533902696693599,1.764869153349502,-0.9872917798076092,2.61181246999358,3.2624550198164632,924.4226056352684,18.82590893470356,16.60535096292756,6.605350962927558,10.581239458947708,8.367923065713633,3.367923065713632,2.477974334493392,2.477974334493392,1.691356254769267,1.691356254769267,1.030864976378909,1.030864976378909,-1.85,73428.49578139953,2.818538827908887,2.567947901122792,0.875774162713943,93.07866201982742,4.567099647791356,1.37075855617022,11.16387793838399,0.0,5.559266895052008,5.689743398203474,13.928736479654532,9.77851570501903,0.0,0.0,0.0,0.0,33.26430770637872,6.303371713966227,13.7075855617022,11.16387793838399,0.0,18.68527746432128,20.927480700846736,0.0,0.0,27.14145637536535,0.0,0.0,11.24901029325548,0.0,0.0,0.0,18.68527746432128,20.927480700846736,0.0,13.7075855617022,15.89244608210987,0.0,11.16387793838399,0.0,61.82,49.64374064645243,9.589074368143644,0.0,13.701298943374065,0.0,0.0,0.0,0.0,0.0,4.983978520947208,13.7075855617022,73.02208286092215,0.0,27.95628826530612,0.0,-5.153896447467876,0.0,0.0,-1.011303854875283,-9.72983749055178,0.0,0.375,14.0,0.0,6.0,0.0,0.0,0.0,0.0,2.0,2.0,6.0,0.0,6.0,3.0,0.0,0.0,0.0,2.0,-1.0293,51.19600000000001,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Spironolactone,-4.173,-87.33955134,2.88659307,-88.42132971,3.292,0.0,-10.5507,-7.6641,-9.1074,36334.272313,880532.13221,285.600223,0.2769,13.598813000521604,13.598813000521604,1.5254407990047851,-5.841551398337115,0.571845984420429,416.5829999999996,384.32700000000017,416.2021305040008,158.0,0.0,0.306007912511217,-0.458447873074615,0.458447873074615,0.306007912511217,1.241379310344827,2.103448275862069,2.827586206896551,8.229848280319302e-16,-0.245986818803359,-6.704836841558268e-17,-2.944787611476136,-8.672631872838313e-17,-2.898087476002967,6.18674225017154e-17,-1.124537823828691,3.237474751755943,2.404281094987705,2081.3801886653782,48.80096490832122,46.04124145231931,14.857738033247042,26.19304677851351,23.928869016623523,8.745365597551247,6.368473610674221,7.3516368582686145,4.740423023185005,5.436128792214132,3.432132211286406,4.076806944007551,-1.1,472523430918.081,4.944325420441269,6.448229172994664,2.679149619048995,222.09443841949445,4.736862953800049,5.601050810983688,10.89852187655066,0.0,0.0,5.969305287951849,14.383611552215466,0.0,0.0,0.0,31.038773714051743,73.75940958082722,72.73223729981194,1.37075855617022,62.984748303462624,28.629712113893625,0.0,0.0,28.51185399488279,88.73904094401901,0.0,11.625176276104837,0.0,0.0,0.0,0.0,0.0,11.761884949391115,27.69486764467005,19.120474506015515,28.51185399488279,121.77627426129835,11.625176276104837,0.0,0.0,0.0,60.44,157.50578332890026,30.8327142262581,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.15203407720445,292.0814555421874,-1.5254407990047851,40.583111658672586,-7.863964619026626,-18.938216083501302,-22.657472469685004,-2.424058298511987,-46.2540651146376,-14.584683149826107,0.0,0.7916666666666661,29.0,0.0,4.0,4.0,1.0,5.0,0.0,0.0,0.0,5.0,0.0,5.0,4.0,3.0,1.0,4.0,5.0,4.852300000000005,112.21000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,4-Dimethylphenol",-1.38,-26.30219615,4.22776408,-26.7219482,1.5670000000000002,0.0,-10.0422,-5.8145,-7.9284,3686.918444,86833.267008,95.233448,0.0425,7.602199074074074,7.602199074074074,0.7461805555555551,-2.960717592592592,0.557704395970665,122.16699999999992,112.08699999999996,122.07316494,48.0,0.0,0.293092322558072,-0.5079562241267911,0.5079562241267911,0.293092322558072,1.555555555555555,2.444444444444444,3.111111111111111,0.0,-0.246051641181786,1.5407439555097885e-33,-2.354820763896206,-3.2708601363747615e-17,-2.21754337043312,6.888044735276104e-17,-0.95692387731826,2.198832024188323,3.914708119291464,499.96694563832006,15.1712083963243,14.408248290463863,4.408248290463863,8.424756148408916,7.112372435695795,2.204124145231931,1.4541241452319311,1.4541241452319311,0.7895620726159651,0.7895620726159651,0.389046554461974,0.389046554461974,-0.98,6464.566151113671,1.217135751249382,2.094917408045428,1.22443464995944,69.09189636029156,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,6.042418707663295,36.91552463331194,8.224551337021321,4.11227566851066,17.44563519663919,0.0,1.431199657232634,0.0,0.0,13.70378423459136,0.0,29.25415910638388,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,6.540007848339846,0.0,13.70378423459136,23.46372998892597,18.127256122989884,0.0,0.0,0.0,20.23,48.70745517425914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,72.9642469765684,0.0,0.0,3.981404006046863,-1.7508796296296292,-0.7461805555555551,-2.536458333333332,0.0,-5.91213246409675,0.0,0.25,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,3.0,0.0,0.0,0.0,1.0,2.009039999999999,37.5808,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diphenyl ether ,-3.96,-34.83925631,4.01294557,-35.45397619,1.217,0.0,-10.2935,-6.2805,-8.287,6986.572021,173535.276414,134.764441,0.0817,7.724480347694634,7.724480347694634,0.602286470143612,-0.6640636810279661,0.6700363845267111,170.21100000000007,160.13099999999997,170.07316494,64.0,0.0,0.126927748909399,-0.457384597745895,0.457384597745895,0.126927748909399,0.6923076923076921,1.076923076923076,1.461538461538461,11.118583862792429,-0.093519313505179,0.47118313629917,-2.235218041588535,0.51932656718804,-2.03820811859694,2.290000561115255,-0.437411051753465,2.536932570840627,2.712767402893689,690.9545330792267,17.63531001146206,16.408248290463863,6.408248290463863,10.589999272823988,8.408248290463863,3.408248290463863,2.010310363079829,2.010310363079829,1.1582482904638631,1.1582482904638631,0.681186217847897,0.681186217847897,-1.759999999999999,89046.333236506,2.382849748977795,3.764211048422097,2.089799938442597,91.65174755674596,4.736862953800049,11.49902366656781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.25451224597977,24.16967483065318,0.0,13.7075855617022,18.44444851550225,0.0,0.0,0.0,0.0,0.0,0.0,60.42418707663295,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,0.0,0.0,0.0,13.7075855617022,60.42418707663295,0.0,0.0,0.0,9.23,71.92321074320077,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.44444851550225,81.17537456958094,0.0,0.0,0.0,0.0,-1.204572940287225,-6.470801629293692,0.0,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,2.0,3.478900000000002,52.95800000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2',4,4',5,5'-PCB",-8.56,-55.07108811,3.46312777,-55.60566378,0.039,0.0,-10.9531,-7.49,-9.2216,16594.655409,561323.861413,204.199894,0.1823,8.035673973293022,8.035673973293022,0.09432098765432,-0.318652053413957,0.468721024297645,360.882,356.85,357.8444162080001,94.0,0.0,0.065496767991421,-0.083605774888048,0.083605774888048,0.065496767991421,0.5,0.777777777777777,1.111111111111111,35.4931198856699,-0.083361343152122,1.4822713905869471,-2.205738999823283,1.7324329633052011,-1.973435868404549,6.169545089403464,-0.313833450626703,2.499719362818697,3.026914071477952,679.6693198807527,16.928203230275514,12.267786838055365,12.80336051416609,10.10683602522959,6.383893419027681,6.651680257083045,3.133893419027681,5.401680257083046,1.9828663991947184,3.877170626155587,1.210924317849666,2.347058667834713,0.179999999999999,54493.88210944759,9.986500650273472,5.6636735958285005,2.848294789182885,139.92797668752223,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.60563934139509,24.16967483065318,11.126902983393991,35.61883410712885,5.483034224680881,69.60563934139509,0.0,0.0,0.0,0.0,0.0,54.30547471310113,0.0,11.126902983393991,0.0,0.0,0.0,69.60563934139509,0.0,0.0,0.0,5.483034224680881,24.16967483065318,30.13579988244796,11.126902983393991,0.0,0.0,0.0,0.0,0.0,65.43237769649512,0.0,0.0,0.0,0.0,0.0,0.0,75.08867356607595,31.712148806024462,35.626101522913686,0.0,-1.220458063883986,-0.18864197530864,0.0,-1.262483623078859,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,2.0,7.274000000000001,81.938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-nicotinamide,0.61,-25.817578517891413,2.871977473345252,-26.195703490906688,4.89573475963823,0.0,-10.270581596899673,-7.398541813264437,-8.834561705082056,2938.327643412915,70361.33624772067,85.34327241660446,0.166954049858448,11.176001511715798,11.176001511715798,0.295483749055177,-1.216666666666666,0.577262792156485,122.12699999999997,116.079,122.048012812,46.0,0.0,0.249761949651524,-0.365550640399657,0.365550640399657,0.249761949651524,2.0,2.8888888888888893,3.666666666666666,11.670514786088852,-0.140279854171659,1.387778780781494e-16,-2.173256256985869,0.084998431090207,-2.489863999376121,2.254709153361056,-0.7181433234512781,2.137381954405499,3.425620183768708,420.573413213669,11.748558665513928,10.30267548146378,4.302675481463779,6.857948465255108,5.019371729481784,2.124944538481868,1.265562761033451,1.265562761033451,0.6808739686784291,0.6808739686784291,0.331493239414604,0.331493239414604,-1.38,1551.7392988983927,1.8001833271879262,2.259334200664761,1.252832200197899,61.06334227738012,5.719716975726273,0.0,2.823684156656401,5.9071797293515065,0.0,0.0,9.77851570501903,0.0,0.0,0.0,0.0,12.08483741532659,12.345790421629522,11.046485716377877,13.101255565409105,5.9071797293515065,0.0,4.983978520947208,5.719716975726273,0.0,0.0,29.994079328653108,0.0,0.0,5.719716975726273,0.0,0.0,0.0,10.891158250298714,0.0,0.0,15.841022900449696,24.43062783695612,2.823684156656401,0.0,0.0,55.98,35.90125905800461,4.794537184071822,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,4.983978520947208,8.306718381337282,42.20720332577476,0.0,14.425075585789871,0.0,-0.905668934240362,-1.216666666666666,-1.2586111111111111,-1.251332199546484,0.0,0.0,0.0,9.0,2.0,3.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,0.1805,32.7549,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Thiophenol ,-2.12,-19.1317248,3.81098132,-19.44995648,2.136,0.0,-10.064,-6.253,-8.1585,2832.103059,83927.963352,87.191461,0.071,7.321990740740741,7.321990740740741,0.03611111111111,-0.423333333333333,0.484903340514962,110.18099999999995,104.13299999999998,110.019021192,36.0,0.0,0.107898445129478,-0.143426892297709,0.143426892297709,0.107898445129478,1.428571428571428,2.1428571428571432,2.714285714285714,10.448827528239056,-0.093496132202841,0.001695185938377,-2.169295393132621,0.057987211507711,-1.970051307514543,1.751542072115552,-0.438182661516048,2.126871930032342,3.563757676047911,320.4630927223895,10.1712083963243,9.408248290463863,4.224744871391589,6.00210641759854,4.612372435695795,2.112372435695794,0.9541241452319312,1.362372435695794,0.477062072615965,0.681186217847897,0.238531036307982,0.340593108923948,-0.43,701.8677369106731,1.290046023889132,2.029999057672206,1.238796211144247,56.69718865170985,0.0,1.123799173032188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.53269603815698,18.127256122989884,12.08483741532659,4.895483475517775,6.853792780851101,6.853792780851101,12.53269603815698,1.123799173032188,0.0,0.0,4.895483475517775,0.0,30.21209353831648,0.0,0.0,0.0,0.0,0.0,12.53269603815698,1.123799173032188,0.0,0.0,6.853792780851101,35.107577013834245,0.0,0.0,0.0,0.0,18.127256122989884,0.0,0.0,16.980320890844364,12.53269603815698,0.0,0.0,0.0,0.0,0.0,7.97759195388329,43.29546296296296,0.41074074074074,-0.03611111111111,0.0,0.0,0.0,-1.836759259259257,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,1.0,1.975299999999999,33.694,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Chlordane,-6.86,-60.91621414495305,3.8292934594655774,-61.24625188863814,2.291680997506562,0.0,-11.42647915172467,-7.597204632700677,-9.511860331357292,18250.00136900096,639439.088659443,204.3765611351797,0.099029991266992,8.780246913580248,8.780246913580248,0.5359722222222211,-3.18258487654321,0.451292437701062,409.7819999999998,403.7339999999999,405.79777163200015,102.0,0.0,0.166392137081358,-0.12137493978578,0.166392137081358,0.12137493978578,1.055555555555555,1.555555555555555,2.111111111111111,35.49210996519283,-0.167286159363335,0.78333073021261,-2.56481684912137,1.130534779701341,-2.6123774300767773,6.087194268087479,-0.892460087756451,2.640342464177513,2.609028201835158,653.4619238888044,19.15470053837925,14.023715784073817,14.071147352221455,10.31538414090221,7.511857892036908,7.535573676110728,4.022268699970092,7.995377528481713,3.248844382120428,8.085818860646993,2.377386664069442,5.551802849351179,2.06,81779.32714297011,9.255532026118557,4.074683778471499,1.280860789559896,153.1725863806873,0.0,9.748344582882218,4.33335411348544,0.0,0.0,0.0,0.0,0.0,0.0,46.40375956093006,46.40375956093006,12.266882586692455,14.118509022384398,20.77085171904201,8.224551337021321,92.80751912186012,0.0,0.0,11.787915370726155,31.16090261251185,0.0,10.064572704227194,0.0,0.0,0.0,0.0,0.0,92.80751912186012,24.78797771118248,0.0,11.787915370726155,14.597476238350698,10.064572704227194,0.0,0.0,0.0,0.0,53.0133906874652,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,101.0320704588814,47.95584986772487,49.623255070546726,-5.131527777777777,-7.11827932098765,0.0,-5.9244907407407394,0.0,-3.18258487654321,0.0,0.0,0.8,18.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,2.0,0.0,2.0,3.0,5.682800000000001,81.21600000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Dimethyldisulfide,-1.44,-13.83719991,3.60428616,-13.96317693,2.959,0.0,-10.3183,-6.714,-8.5162,1773.612258,62318.209326,67.61078,0.0826,6.637268518518518,6.637268518518518,0.394675925925925,-2.223148148148148,0.452840219687503,94.20399999999998,88.156,93.991092192,26.0,0.0,0.035269053379119,-0.097881833888086,0.097881833888086,0.035269053379119,1.5,2.0,2.25,-2.800521724763385e-17,-0.244946812023533,-6.383002145176724e-17,-2.231286775907528,-1.8231825896856887e-16,-2.151053014646666,-6.679529126659081e-17,-0.8606598297421041,1.573011867155104,3.563001750182873,87.29589375350572,8.414213562373096,7.816496580927726,3.449489742783178,4.207106781186548,3.574914957130529,2.724744871391588,0.166666666666666,1.4999999999999991,0.041666666666666,0.374999999999999,0.0,0.0,0.7000000000000001,64.49348655335928,0.6838452545435221,3.7,2.700000000000001,43.1801982803132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.587795952773448,12.367848202232915,8.224551337021321,0.0,8.224551337021321,21.587795952773448,0.0,0.0,0.0,0.0,12.367848202232915,0.0,0.0,0.0,0.0,0.0,0.0,21.587795952773448,12.367848202232915,0.0,0.0,8.224551337021321,0.0,0.0,0.0,0.0,0.0,12.367848202232915,0.0,0.0,0.0,21.587795952773448,0.0,0.0,0.0,0.0,0.0,8.224551337021321,39.82361111111111,0.0,0.0,0.0,0.0,0.0,0.0,-4.446296296296296,0.0,0.7893518518518511,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0,1.6274000000000002,27.03,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Benzamide,-0.96,-25.54496932,3.81504544,-25.9543513,5.5600000000000005,0.0,-10.8045,-6.9895,-8.897,3197.713956,77323.874753,89.858606,0.0771,11.284890400604686,11.284890400604686,0.325483749055178,-1.266666666666666,0.5859367170668041,121.13899999999995,114.08299999999998,121.052763844,46.0,0.0,0.248195114245648,-0.365599511632213,0.365599511632213,0.248195114245648,1.555555555555555,2.222222222222222,2.777777777777777,10.892287746767671,-0.14029529008838,-9.292536882075059e-17,-2.208239677945369,0.083519188918547,-2.489611272361664,2.015800489710938,-0.7181396398266751,2.232728044989675,3.58000260557804,429.5339429548632,12.618802153517006,11.35546188596382,4.355461885963821,7.2854688201836755,5.5721581339818265,2.17773094298191,1.3051525644084832,1.3051525644084832,0.713865471490955,0.713865471490955,0.356932735745477,0.356932735745477,-1.31,2500.655410388436,1.594905603020628,2.3067636355503582,1.287705031935811,63.24866479660143,5.719716975726273,0.0,2.823684156656401,5.9071797293515065,0.0,0.0,4.794537184071822,0.0,0.0,0.0,18.127256122989884,12.08483741532659,5.563451491696996,6.853792780851101,14.472014121579322,5.9071797293515065,0.0,0.0,5.719716975726273,0.0,0.0,35.77554503001347,0.0,0.0,5.719716975726273,0.0,0.0,0.0,5.9071797293515065,0.0,0.0,17.211781456619917,30.21209353831648,2.823684156656401,0.0,0.0,43.09,41.68272475936497,4.794537184071822,0.0,5.719716975726273,0.0,0.0,0.0,0.0,0.0,0.0,9.6774769375075,49.99942554799698,0.0,11.284890400604686,0.0,-0.995854119425547,-1.266666666666666,-3.35512849584278,0.0,0.0,0.0,0.0,9.0,2.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,0.7855000000000001,34.95990000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-o-Chlorobromobenzene,-3.19,-23.5140266,4.09184235,-23.80638791,5.047,0.0,-11.0616,-6.9697,-9.0156,3754.936995,133645.444647,98.59648,0.0686,7.300254629629629,7.300254629629629,0.014814814814815,-0.311851851851851,0.59107452765141,191.455,187.423,189.918489908,42.0,0.0,0.063881626597393,-0.083108458289617,0.083108458289617,0.063881626597393,1.5,2.125,2.875,12.847542844243025,-0.092695094858108,0.6461532680896981,-2.127817229369513,0.826572080771473,-1.93025884874314,4.073535857584924,-0.419685818729925,2.081571823985754,3.603567451474547,233.8128652468444,9.464101615137752,7.755928946018455,6.097854431151613,5.464101615137755,3.877964473009227,3.048927215575806,1.127964473009227,2.298927215575806,0.599696522218899,1.7061942245064712,0.281991118252306,0.5747318038939511,-0.01,416.3143647971509,2.715581020046592,2.5130425620816013,1.234902098938484,67.22209895269125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.685777305559107,28.01478131327594,4.472719515832414,10.505667538422207,5.483034224680881,27.530883788181864,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,27.530883788181864,0.0,0.0,0.0,5.483034224680881,28.64239434648559,5.022633313741326,0.0,0.0,0.0,0.0,0.0,0.0,33.66502766022692,0.0,0.0,0.0,0.0,0.0,15.929943897949348,17.083974114913396,29.23463734567901,8.57460648148148,0.0,0.014814814814815,0.0,0.0,-0.962947530864196,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.1025,39.152000000000015,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Monotropitoside,-0.742,-102.80012279,3.47936617,-103.71924126,8.027,0.0,-10.8382,-7.3588,-9.0985,31585.069083,709878.486025,262.656278,0.1344,12.96371939232235,12.96371939232235,1.33590933632465,-4.991953761768205,0.245627118006896,446.40499999999975,420.1970000000002,446.1424262720006,174.0,0.0,0.341143091339607,-0.465318137085711,0.465318137085711,0.341143091339607,1.193548387096774,1.967741935483871,2.709677419354838,10.90735602390577,-0.243334145530707,-1.060826515966423e-16,-2.733875557932437,7.697550157564605e-17,-2.927310773335682,0.7536437121752041,-1.09205570539973,3.105397835184098,2.47467905426906,1745.5505693224964,44.8196264773794,40.39897948556636,14.398979485566358,25.4789694156343,19.919600211726014,7.470110468942837,5.084800105863008,5.084800105863008,3.214221901138084,3.214221901138084,1.8248086535436912,1.8248086535436912,-1.87,169561607961.74875,7.062386817490787,10.165731917381349,5.139723547489615,213.7078936134752,54.33716391564353,55.24384806980103,6.266078368536897,14.8532763119327,0.0,5.969305287951849,0.0,4.794537184071822,0.0,0.0,12.08483741532659,12.08483741532659,0.0,46.200335511949376,86.5468722231197,5.969305287951849,8.587197943395806,0.0,0.0,55.0922829257237,20.155922944715165,29.733126322350174,0.0,5.749511833283905,4.736862953800049,0.0,5.749511833283905,0.0,120.45755824842983,18.9474518152002,0.0,37.77315979917323,24.16967483065318,0.0,0.0,0.0,184.6,116.70014931402478,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.863438008043424,45.476094974400304,231.88855383594537,0.0,12.96371939232235,23.62284583547672,-1.691159655552902,-4.060991928963802,-5.899328991108291,-41.69186534089985,-9.281220641866131,-3.683885838686802,0.631578947368421,31.0,6.0,12.0,0.0,2.0,2.0,1.0,0.0,1.0,12.0,6.0,12.0,13.0,0.0,2.0,2.0,3.0,-2.884799999999998,98.80330000000004,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-3-Heptanol ,-1.47,-27.22648088135729,12.038023624721692,-27.58230325273873,2.144741890457252,0.0,-10.899168354846182,1.1389099179929851,-4.880171068226468,3804.435667775763,79042.31592760052,91.10799470096174,0.0,7.660416666666666,7.660416666666666,3.604413265306122,-4.196875000000001,0.59485342801524,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210444698618809,-0.393142213405209,0.393142213405209,0.210444698618809,2.0,3.0,3.625,-0.059608786615159,-0.249210683582625,-0.535975345401296,-2.680187650731522,-0.5561424094392821,-2.623891732757345,-0.26056191744597,-1.157388078859842,2.333747537689077,6.571862786820364,458.0268344586312,20.207106781186543,19.908248290463863,3.908248290463863,10.060660171779825,9.612372435695796,1.7041241452319311,0.829124145231931,0.829124145231931,0.352062072615965,0.352062072615965,0.119265518153991,0.119265518153991,-0.04,26800.75672282136,0.731455280506015,5.10367816091954,4.127785234899329,74.28933572721746,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.44963403725012,12.74584980265876,19.19061978638308,7.450776583120208,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,59.75686218246222,0.0,0.0,0.0,0.0,20.23,45.27550186685886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.52898596938776,0.0,0.0,3.604413265306122,0.0,0.0,0.0,-20.388767006802727,-7.494632227891158,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 15,-4.554,-56.10732018230961,2.318998611264543,-56.948218099290855,5.208619628299017,0.0,-9.867551444910646,-7.548587093659538,-8.708038431375588,15418.3877686639,367079.1429196646,193.48172353338623,0.375582502684772,13.23846147486772,13.23846147486772,0.024351851851852,-3.646874527588816,0.863658860375849,268.31999999999977,252.19199999999995,268.1324111320004,102.0,0.0,0.259040663715068,-0.318474172486249,0.318474172486249,0.259040663715068,1.55,2.5,3.3,10.89877743035162,-0.248520094189237,2.5574031475183905e-17,-2.490517948608405,9.626464385367681e-17,-2.516293510407178,1.83991496620932,-1.033213621252327,2.767218354434449,2.7138667202834883,1264.6448459721664,27.91976706183824,25.697102672463693,9.697102672463696,16.04645351411098,13.1637989204817,5.216585324981743,3.669006946408315,3.669006946408315,2.501149804449593,2.501149804449593,1.6957421812839262,1.6957421812839262,-2.429999999999999,18700767.55384396,3.8128440983101113,4.594064459484605,1.823897448351453,139.75547529468628,10.209723084138854,5.817862777835028,7.229704856163229,0.0,5.9071797293515065,0.0,4.794537184071822,9.967957041894415,0.0,0.0,0.0,44.24638396657392,33.442027007851586,16.733871991061438,26.76775760495332,23.23029155970512,0.0,9.967957041894415,0.0,20.55567635188704,16.706582768454798,41.12098231204709,0.0,0.0,10.209723084138854,17.323111830353618,0.0,0.0,22.371996455561867,0.0,13.70378423459136,49.02863862216329,24.30015133380465,1.4118420783282,0.0,0.0,58.120000000000005,91.4038099079552,4.794537184071822,0.0,10.209723084138854,0.0,0.0,0.0,0.0,0.0,9.967957041894415,21.973220420881496,126.5695841075628,0.0,20.501799532312923,-0.191881613756613,-4.583947992777356,-3.8136385109599393,-3.214113100487107,-0.998079779751406,-13.93638930880995,0.0,0.266666666666666,20.0,1.0,5.0,0.0,1.0,1.0,0.0,2.0,2.0,4.0,1.0,5.0,4.0,0.0,0.0,0.0,3.0,2.817140000000001,78.58120000000002,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,5-Dichlorophenol",-1.34,-28.06604555,4.14595978,-28.36575881,3.424,0.0,-10.8757,-6.7298,-8.8027,3765.861592,114921.593748,96.79853,0.0583,7.298070987654321,7.298070987654321,0.219212962962962,-0.364753086419752,0.622739722153386,163.003,158.97099999999998,161.963920108,48.0,0.0,0.293094696764495,-0.507855765191596,0.507855765191596,0.293094696764495,1.333333333333333,1.888888888888888,2.333333333333333,12.844545811657795,-0.082910321346152,0.649838337978999,-2.146056204536032,0.963763880726146,-1.922773509689553,4.153669012051172,-0.750546563070393,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,8.164177236482317,5.676035128519226,6.00210641759854,3.990336908705022,2.838017564259613,1.332088618241158,2.088017564259613,0.6660443091205791,1.044008782129806,0.389455134907955,0.798446189250758,-0.4,701.8677369106731,3.128848576467624,2.4602853745541022,1.771224732461355,68.5387215842548,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,23.20187978046503,18.127256122989884,10.045266627482652,4.11227566851066,9.221083859617874,23.20187978046503,1.431199657232634,0.0,0.0,0.0,0.0,28.17252275047253,0.0,5.749511833283905,0.0,0.0,5.749511833283905,23.20187978046503,6.540007848339846,0.0,0.0,4.11227566851066,18.127256122989884,10.045266627482652,0.0,0.0,20.23,0.0,0.0,0.0,33.92203458375644,0.0,0.0,0.0,0.0,0.0,5.108808191107212,28.74535510620833,28.44367283950617,11.06543209876543,0.0,3.5767592592592603,0.0,-0.341666666666666,-1.021975308641974,0.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,3.0,1.0,0.0,0.0,0.0,1.0,2.699,38.12680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Methylphenanthrene,-5.85,-38.24336167,3.09894296,-38.98804566,0.874,0.0,-10.0833,-6.9844,-8.5338,9697.966909,243860.804719,159.11771,0.1859,8.228212396069539,8.228212396069539,0.29074074074074,-2.9167723686696903,0.46568308489933,192.26100000000008,180.165,192.093900384,72.0,0.0,0.06295629056981,-0.061628992695945,0.06295629056981,0.061628992695945,0.8,1.666666666666666,2.6,10.846833912641651,-0.243534358660184,-1.6077691333768728e-29,-2.306736843494032,0.12172007308602,-2.137046834581479,2.565008588858639,-0.944600352882729,2.5767189198602143,2.881828185730228,1142.652411419929,20.582903768654763,19.5,7.5,12.31816089063478,10.25,4.25,3.0,3.0,2.125,2.125,1.4375,1.4375,-1.819999999999999,551660.0604285527,2.646738788259774,3.094623447309129,1.218907543452171,106.01932029937772,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,54.38176836896965,33.96024046685186,4.11227566851066,12.33682700553198,16.44910267404264,21.544896857859182,0.0,0.0,0.0,6.851892117295679,0.0,59.94521986066665,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,22.01255416573964,54.38176836896965,0.0,21.544896857859182,0.0,0.0,72.18333619242713,0.0,0.0,16.158672643394386,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,95.34966603153607,0.0,0.0,-1.365483276643989,-0.674711829176114,0.0,-5.809365223712939,0.0,-2.9167723686696903,0.0,0.066666666666666,15.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,4.301420000000003,66.19100000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Ethyl-1-hexanol,-2.11,-30.38519657989214,12.063374942070576,-30.78637926162313,2.1797694352224,0.0,-10.915511160539555,1.147877122901368,-4.883769550109593,4846.541808549346,100815.86791928449,102.90535721199302,0.0,8.004166666666666,8.004166666666666,3.500214710884353,-4.4718750000000025,0.604543152272856,130.23099999999994,112.08699999999996,130.135765196,56.0,0.0,0.21005086281561,-0.396088351417695,0.396088351417695,0.21005086281561,1.888888888888888,2.8888888888888893,3.555555555555555,-0.060582694187932,-0.249211671061027,-0.568879238942652,-2.72450580217511,-0.5628819345353161,-2.656253682521315,-0.281696103876632,-1.165909677917287,2.422384342003974,7.159001934740596,540.5453272470887,22.707106781186543,22.408248290463863,4.408248290463863,11.31066017177982,10.862372435695796,1.9541241452319311,0.9770620726159652,0.9770620726159652,0.477062072615965,0.477062072615965,0.176031036307982,0.176031036307982,-0.04,90657.73399949873,0.842412434918245,6.08562814070352,4.462512562814072,83.46421884194966,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,32.8225589385795,12.266882586692455,27.120363585469583,2.74151711234044,28.411703646000948,0.0,1.431199657232634,0.0,5.893957685363079,39.19548383990888,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,62.49837929480267,0.0,0.0,0.0,0.0,20.23,51.64842676818824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,24.73409511212637,133.59680803571428,0.0,0.0,3.500214710884353,0.0,-4.456250000000001,0.0,-17.177797619047627,-11.962975127551024,0.0,1.0,9.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,8.0,0.0,0.0,0.0,0.0,2.1951,40.3918,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diallate,-4.286,-49.45555377450233,3.51216772731389,-49.9805471233014,5.662437586713139,0.0,-10.48300759821278,-6.970867641333909,-8.7269093498339,13120.191791730442,363977.1733585456,175.3905679890403,0.098083277165117,12.98925626732174,12.98925626732174,0.7493055555555561,-4.341604072184432,0.759620026022307,270.22499999999974,253.089,269.0407905240004,88.0,0.0,0.281948819646736,-0.328746565151982,0.328746565151982,0.281948819646736,1.666666666666666,2.2,2.6,1.3902398420876791e-16,-0.249141064531123,-1.979613560221898e-16,-2.689581278921856,-5.938861967096623e-17,-2.737612604759365,3.041450911110266e-16,-1.103937162232531,2.482388761254571,7.467606634375246,680.3920210935523,26.51650785794505,24.019639122446137,9.347993595410774,13.603894828266746,11.661157301954958,4.73358282890114,1.911128811282166,3.235564663761593,0.9406957494073712,2.190826610615996,0.447767593376038,1.168576821486218,0.139999999999999,737964.530945759,3.121673499710632,7.419345139907786,5.688567504031778,129.86962377744322,4.899909730850478,0.0,0.0,0.0,5.239211713172287,0.0,4.794537184071822,0.0,0.0,0.0,34.963764729856145,27.40756846918272,47.47490152842606,4.11227566851066,28.09743263896556,40.20297644302843,0.0,4.899909730850478,0.0,39.443353405882,5.704956885150159,10.543539920193496,0.0,0.0,0.0,4.794537184071822,0.0,34.963764729856145,27.879863265872217,0.0,0.0,50.7104639240765,10.543539920193496,0.0,0.0,0.0,20.31,77.59285660463954,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.5047752353588,128.74065207615968,9.998418603552528,11.993736457545978,-3.412287729906776,-4.374161470143612,0.0,-8.683208144368862,0.0,-16.457594237283402,0.0,0.7000000000000001,15.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,5.0,8.0,0.0,0.0,0.0,0.0,4.277400000000004,69.75400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Toluene ,-2.21,-19.05154596,4.68353163,-19.41691247,0.718,0.0,-10.5917,-5.9081,-8.2499,2450.712152,58744.839966,79.260791,0.0333,7.358449074074074,7.358449074074074,0.585185185185185,-2.700925925925925,0.458806279657545,92.14099999999996,84.07699999999998,92.062600256,36.0,0.0,0.062549717519701,-0.062249085781994,0.062549717519701,0.062249085781994,1.428571428571428,2.1428571428571432,2.714285714285714,-1.125387173488507e-15,-0.243475084065908,-0.018581301010056,-2.283625511811857,-8.14635549783619e-17,-2.143229011422017,6.049037231161085e-17,-0.945746177501442,2.094639700632517,3.680735719882674,375.4268162614292,11.964101615137752,11.5,3.5,6.675426480542942,5.75,1.75,1.0,1.0,0.5,0.5,0.25,0.25,-0.78,1235.837423373185,0.8381701650376541,1.783286039855433,1.038264132411506,55.0361092352361,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.77554503001347,6.851892117295679,4.11227566851066,6.853792780851101,10.96606844936176,0.0,0.0,0.0,0.0,6.851892117295679,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,16.529519941058755,30.21209353831648,0.0,0.0,0.0,0.0,42.627437147309145,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,57.744675925925925,0.0,0.0,0.0,-0.6310185185185171,0.0,-3.162731481481481,0.0,-2.700925925925925,0.0,0.142857142857142,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.99502,31.17899999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Nitrapyrin,-3.76,-35.50041398,3.36691491,-35.78510113,4.722,0.0,-11.1637,-7.7968,-9.4802,6391.102449,214212.120218,124.741014,0.1297,7.406473765432099,7.406473765432099,0.242129629629628,-1.9124768518518511,0.490824204763476,230.909,227.885,228.901959816,60.0,0.0,0.232125495889812,-0.236619718296144,0.236619718296144,0.232125495889812,1.363636363636363,2.0,2.545454545454545,35.45199999999999,-0.091320230536429,1.060805285299898,-2.1696915782639072,1.224706929916821,-2.090536303741002,5.851999999999999,-0.401330193744995,2.055217540777544,3.489023493077501,376.3198580865507,11.093858127134675,7.959071487536866,7.982787271610684,6.247906125614376,3.953142541518412,3.965000433555321,1.62397920826775,4.263224719517623,0.8250215846377901,1.541047759538424,0.430340498405855,0.8306112985925981,0.309999999999999,815.9213636886849,5.870845723695295,3.359310173331615,2.676410905204611,88.4439696228702,0.0,5.153109816892792,0.0,3.792535935529771,0.0,0.0,0.0,4.983978520947208,0.0,0.0,52.44617826859336,12.08483741532659,0.0,9.80620366335912,4.11227566851066,46.40375956093006,0.0,4.983978520947208,0.0,3.792535935529771,0.0,28.97429393473114,0.0,0.0,0.0,0.0,0.0,46.40375956093006,4.983978520947208,3.792535935529771,0.0,9.80620366335912,18.127256122989884,5.153109816892792,0.0,0.0,12.89,15.87737335085636,0.0,0.0,16.889456519404547,0.0,0.0,0.0,0.0,0.0,4.983978520947208,50.51603522944073,20.079252015621066,22.035115268329548,3.57895061728395,-0.257106481481481,-0.242129629629628,0.0,-1.166304012345677,0.0,0.0,0.0,0.166666666666666,11.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,3.5617,48.484000000000016,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Griseofulvin,-3.246,-74.05334164931608,2.623234380330419,-74.8629211424442,11.970558981153292,0.0,-10.662018922817214,-8.038864054019465,-9.350439596136615,20651.566735693,511633.92559529375,218.77853787947987,0.362263173853588,14.168060712711007,14.168060712711007,1.130222978080121,-4.195298130826407,0.8326610784751861,352.7699999999997,335.63400000000007,352.07136594400043,128.0,0.0,0.230725067439926,-0.496167518447463,0.496167518447463,0.230725067439926,1.375,2.125,2.833333333333333,11.68629808409809,-0.246540882679562,1.354206396030276e-16,-2.621162402436505,1.0179663426835551e-16,-2.696710296283088,1.51926544729335,-1.043428960725839,3.063024231908866,2.604143798311254,1357.3529293527067,32.10192981664245,28.327454215792407,12.08338316181086,18.04998347396112,14.48022368882393,6.358188161833157,4.503161616207963,4.881126089217191,3.325469288422138,3.668754874888844,2.3097258264427,2.528614178802205,-2.21,130156960.03948574,5.66055218156775,5.7015415541703725,2.02158699012613,167.7094908864664,18.9474518152002,22.08510847200613,17.29192165130502,11.384295757348628,0.0,0.0,9.589074368143644,0.0,0.0,0.0,18.4528320075282,0.0,32.58592437741264,36.19220149452019,51.83942163823762,23.1674297829624,0.0,0.0,5.893957685363079,18.825867829608747,21.113857376647765,28.43974013079336,0.0,17.248535499851716,14.210588861400147,0.0,17.248535499851716,11.600939890232516,38.281398080361335,9.53140013787187,5.893957685363079,46.88570114928765,17.853655325355035,5.022633313741326,0.0,0.0,71.06,103.08844841499456,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,44.37756125272638,151.36631750220118,6.154996251329749,27.02098236015616,-1.130222978080121,-5.231616000566895,-13.882524570045089,-3.054067722768119,-4.033754251700681,-4.090027399848828,-10.592305412899528,0.411764705882352,24.0,0.0,6.0,1.0,1.0,2.0,1.0,0.0,1.0,6.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,2.8103,86.12550000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-1-Decanol,-3.63,-36.714114715116,12.082677849772118,-37.20798219680764,2.253664493539651,0.0,-11.027083672063531,1.055591656030985,-4.985758824351024,7279.401424573197,151946.0978444455,126.18952935292016,0.0,7.855059523809523,7.855059523809523,3.425225854517656,-4.614455782312928,0.5380402798848121,158.2850000000002,136.10899999999998,158.167065324,68.0,0.0,0.210036534845035,-0.396376569342282,0.396376569342282,0.210036534845035,1.09090909090909,1.727272727272727,2.363636363636363,-0.060611091429061,-0.247740130655286,-0.7379272107415581,-2.7195525351297603,-0.7093995177374981,-2.587787388397792,-0.397684445481294,-1.168733698671811,2.5859738075003182,7.02644602795567,713.1784095582799,27.707106781186543,27.408248290463863,5.408248290463863,13.81066017177982,13.362372435695796,2.454124145231931,1.102062072615965,1.102062072615965,0.488531036307982,0.488531036307982,0.213015518153991,0.213015518153991,-0.04,1097598.4807768574,1.064426528153934,9.96,9.960000000000004,101.81398507141408,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,51.46236642660133,6.372924901329379,32.60339781015046,2.74151711234044,33.89473787068183,0.0,1.431199657232634,0.0,0.0,57.83529132793071,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,0.0,86.62122100750527,0.0,0.0,0.0,0.0,20.23,64.394276570847,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,30.21712933680725,166.00176444602175,0.0,0.0,3.425225854517656,0.0,0.0,0.0,-35.564212280699714,-7.862778019839711,0.0,1.0,11.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,10.0,0.0,0.0,0.0,0.0,3.119400000000002,49.69580000000003,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"3,3-Dimethylpentane",-4.23,-23.159308700350543,12.930210738770832,-23.51235555495129,0.044533363443668,0.0,-11.156780210079988,1.773439944883937,-4.691680456869115,3387.124352068962,70091.92888836436,86.5806855835111,0.0,7.623958333333333,7.623958333333333,3.908333333333333,-4.322916666666667,0.5002442109657911,100.20499999999991,84.07699999999998,100.125200512,44.0,0.0,0.026918012756217,-0.064873378826226,0.064873378826226,0.026918012756217,1.428571428571428,2.0,2.285714285714285,-7.630024543461202e-16,-0.24940068528594,-0.010526053743559,-2.753939834014412,-3.088788995595345e-16,-2.633466723522462,-3.601749440798178e-16,-1.173529144256469,2.062676559481649,7.295907204804164,383.3060040310162,19.5,19.5,3.5,9.5,9.5,1.5,1.0,1.0,0.375,0.375,0.03125,0.03125,0.0,11798.509920235034,0.520661157024793,2.34375,2.666666666666666,69.40843171689423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.153418271841474,5.41499046939678,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,5.41499046939678,40.153418271841474,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41499046939678,62.08555517056504,0.0,0.0,0.0,0.0,0.0,45.56840874123825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,117.49583333333334,0.0,0.0,0.0,-4.322916666666667,0.0,0.0,-8.400000000000002,-16.022916666666674,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,2.832600000000001,34.362999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-vamidothion,1.144,-54.67029130636509,3.5883542686889083,-55.178878501082174,3.51621473377675,0.0,-10.110750696088012,-6.522392426116402,-8.316571555616063,14654.038127011028,418936.4545883066,187.2623315593818,0.090799513021515,12.687880860696744,12.687880860696744,0.8903407428360081,-5.61679715276028,0.5438589639351791,287.3429999999997,269.199,287.0414866860005,96.0,0.0,0.388103191227131,-0.358224534568322,0.388103191227131,0.358224534568322,1.6875,2.4375,3.0,4.887758640159192e-16,-0.246565528346502,-1.752446314274811e-16,-2.524223393934164,-6.271613966330183e-17,-2.657323290788524,1.1635196539424181e-16,-0.980022570084556,2.448964345582347,6.425482000903615,770.7838022529412,27.983127663125444,25.34391693378309,9.87133728663846,14.393811265648402,12.099468805731728,6.933038683314132,1.773341200615842,6.125475019285622,0.871601713441514,3.839744444543548,0.296729397839648,1.965517083956355,0.319999999999999,1369044.5381108995,3.450068353872161,8.416481188568685,6.153242916485833,130.03759129672713,14.357307676712011,0.0,1.4118420783282,5.9071797293515065,0.0,6.797627491547048,4.794537184071822,4.565048284931329,0.0,11.761884949391115,0.0,18.23361691340884,46.16923115004997,14.8212995623754,43.12181732564875,35.84841696640283,0.0,5.309813353288376,0.0,12.07788178647954,32.46164558834774,0.0,0.0,0.0,5.309813353288376,0.0,0.0,29.94123723705132,43.5948149868831,18.407079792426785,0.0,30.154787572189413,0.0,1.4118420783282,0.0,0.0,64.63000000000001,85.69775769451849,9.35958546900315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,24.71473753322194,152.37017477590757,-1.874916580057947,12.384734108959623,-4.751137070626387,-7.611820397140342,-2.2890363861594,0.0,0.0,-13.067245558460012,-7.27186400353428,0.875,16.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,8.0,12.0,0.0,0.0,0.0,0.0,1.988199999999999,70.06920000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,4,5-Tetrachlorophenol",-3.15,-36.15417609,3.59986439,-36.42380821,2.968,0.0,-10.9202,-7.3203,-9.1202,6080.827768,207736.155537,122.080071,0.1009,7.369182098765433,7.369182098765433,0.01469135802469,-0.253641975308641,0.528719364396051,231.89300000000003,229.877,229.885975404,60.0,0.0,0.293176815321931,-0.506280155911067,0.506280155911067,0.293176815321931,1.181818181818181,1.818181818181818,2.363636363636363,35.493737513164724,-0.08244948466418,1.511606285467458,-2.118054942936113,1.816845231134478,-1.873243306108562,6.201178005728935,-0.748719329364065,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,6.920106182500771,7.943821966574589,6.00210641759854,3.368301381714249,3.971910983287294,1.710053091250385,3.221910983287295,1.000745240258573,2.690968718400931,0.5018033960174051,1.242633829721964,0.179999999999999,701.8677369106731,6.669703671125378,3.276997468222912,1.672676908811774,86.33531303768252,5.108808191107212,10.772145147025231,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,46.40375956093006,0.0,6.042418707663295,16.438658497394197,6.479566747277433,46.40375956093006,1.431199657232634,0.0,0.0,0.0,0.0,26.132951962628603,0.0,5.749511833283905,0.0,0.0,5.749511833283905,46.40375956093006,6.540007848339846,0.0,0.0,1.37075855617022,6.042418707663295,20.090533254965305,0.0,0.0,20.23,0.0,0.0,0.0,31.882463795912507,0.0,0.0,0.0,0.0,0.0,5.108808191107212,49.20571777433292,13.993557256235828,22.52468348450491,0.0,3.887191358024693,0.0,-0.207345679012345,-0.253641975308641,0.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,5.0,1.0,0.0,0.0,0.0,1.0,4.0058,48.146800000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Butyraldehyde,-0.01,-16.688582279774987,3.785656088635328,-16.90351859087334,3.847042035898193,0.0,-11.07028793194159,-7.284669152725893,-9.177505421684694,1265.781179423639,27032.978357072963,53.12263794363964,0.056167452412677,10.360486111111111,10.360486111111111,1.8809027777777767,-3.348379629629629,0.444345047583379,72.10699999999996,64.04299999999999,72.057514876,30.0,0.0,0.119479781134142,-0.303403097257794,0.303403097257794,0.119479781134142,2.6,3.4,3.6,-4.56376084373792e-16,-0.247542684947736,-0.197065635011701,-2.495917085107757,-0.102800935665044,-2.404942975642157,-0.000609148877974,-1.09718368240941,1.835624055439132,5.158825498434272,214.6741413661228,11.077350269189626,10.408248290463863,2.408248290463863,5.443375672974064,4.9541241452319325,0.9541241452319312,0.352062072615965,0.352062072615965,0.113531036307982,0.113531036307982,0.025515518153991,0.025515518153991,-0.33,260.6586158723568,0.461856751908562,3.67,3.67,43.23536347240567,4.794537184071822,7.632970718501461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.851892117295679,6.372924901329379,15.968234794520916,0.0,15.76060563343358,6.262212162331241,0.0,0.0,0.0,19.59774191995444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,30.5638103693162,0.0,0.0,0.0,0.0,17.07,25.85995408228568,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,53.87726851851852,0.0,10.360486111111111,0.0,0.0,0.0,0.0,-8.550462962962964,-3.270625,0.0,0.75,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.9854,20.972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-o-Methoxyphenol,-1.96,-27.19442711,4.1602011,-27.56504221,3.239,0.0,-10.0973,-5.9371,-8.0172,3198.466062,75512.844401,88.560496,0.0464,7.427824074074074,7.427824074074074,0.629498299319727,-2.897317649281935,0.6127725486570801,124.13899999999994,116.07499999999996,124.052429496,48.0,0.0,0.293293739015866,-0.504254835790215,0.504254835790215,0.293293739015866,1.777777777777777,2.666666666666666,3.444444444444444,10.362568540516714,-0.243095375506897,3.566823335525288e-18,-2.272283093321059,1.550000813656154e-16,-2.26867397656302,0.665809088715084,-0.942953252035519,2.216829706246537,3.469991484688652,440.7254391050344,13.37831517751085,12.316496580927726,4.316496580927726,7.686557829466052,6.020620726159658,2.112372435695794,1.260310363079829,1.260310363079829,0.7228528845145641,0.7228528845145641,0.361426442257282,0.361426442257282,-1.18,3411.70091791342,1.453324329810239,2.395561740659778,1.134079494733467,65.03055847506621,9.84567114490726,0.0,11.49902366656781,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,12.08483741532659,12.08483741532659,0.0,16.633262352074127,19.4409810380988,0.0,1.431199657232634,0.0,0.0,0.0,7.037952458882589,24.16967483065318,0.0,11.49902366656781,4.736862953800049,0.0,11.49902366656781,0.0,13.577960307222437,0.0,0.0,9.59530989319154,24.16967483065318,0.0,0.0,0.0,29.46,42.70665095610357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.84567114490726,11.026509550424176,61.16491780045352,0.0,0.0,4.002824074074073,0.0,-1.362847222222221,-2.6575770030234303,0.0,0.0,-2.897317649281935,0.142857142857142,9.0,1.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,1.0,2.0,3.0,0.0,0.0,0.0,1.0,1.4008,34.6588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Fluoromethalone,-4.099,-82.94122302,2.6107858200000003,-83.94127884,9.748,0.0,-10.4935,-7.8827,-9.1881,28338.957859,649151.202656,250.524499,0.3332,19.94254830404384,19.94254830404384,2.198737275806404,-6.212714356575966,0.737908895441975,376.4679999999996,347.2360000000001,376.2049876280008,148.0,0.0,0.21152915065651,-0.389712414276755,0.389712414276755,0.21152915065651,1.5185185185185182,2.407407407407407,3.074074074074074,8.971176451567627e-16,-0.246624667193713,-1.4923370290277108e-17,-2.908807511330906,-5.775067739867888e-17,-2.935005627131164,9.557136662274991e-17,-1.106206046152442,3.110113031987975,2.769695313976201,1859.9038786598296,44.878315177510856,42.01095763486468,13.01095763486468,24.28478069581517,21.571975398360067,7.25547881743234,6.202032008300613,6.202032008300613,4.788588294609904,4.788588294609904,3.337654301867372,3.337654301867372,-1.33,60450223575.37862,4.6974727001139485,5.383489331764306,1.9974805327341167,199.99503688019965,10.217616382214423,5.601050810983688,17.235249711475557,2.862399314465268,0.0,0.0,9.589074368143644,4.39041504767482,0.0,0.0,25.32896051069619,63.08754270270616,48.25138541607173,11.563052251630868,61.20758681462889,11.566489892729878,2.862399314465268,0.0,28.5118539948828,70.24909673117958,0.0,23.72931976817597,0.0,0.0,0.0,4.39041504767482,0.0,0.0,41.99633424608892,9.589074368143644,28.5118539948828,89.90974909109612,23.72931976817597,0.0,0.0,0.0,74.6,134.05676038696822,20.5551428175054,4.39041504767482,0.0,0.0,0.0,0.0,0.0,0.0,10.217616382214423,28.906811881699447,270.87115553556845,0.0,27.32075464724381,8.188969657103225,-25.33017729854288,-22.50653951029832,-7.112107251915152,-27.642539826887564,-19.78951595227164,0.0,0.7272727272727271,27.0,2.0,4.0,4.0,0.0,4.0,0.0,0.0,0.0,4.0,2.0,5.0,7.0,3.0,0.0,3.0,4.0,2.923300000000001,98.53260000000004,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pentachloroethane,-2.6,-27.53077776,5.31149683,-27.58107848,1.086,0.0,-12.1674,-6.8559,-9.5116,3621.828299,141464.621159,91.271793,0.0215,6.718364197530864,6.718364197530864,1.948302469135801,-2.071759259259258,0.5292554442591111,202.295,201.287,199.852088432,44.0,0.0,0.21975731781615,-0.100606720772808,0.21975731781615,0.100606720772808,1.2857142857142851,1.428571428571428,1.428571428571428,35.53814632653055,-0.082631305254411,1.325858313489929,-2.213594135973068,1.6550373610926892,-2.269682823383707,6.361712696759794,-0.407765360979221,1.2532975784630431,4.020391543176799,65.40990953421706,7.0,3.889822365046136,6.669467095138408,3.25,1.694911182523068,3.084733547569204,0.7581698769758191,3.988795345213173,0.214285714285714,1.928571428571428,0.0,0.0,1.45,21.30605883387173,6.568343195266271,2.8382008195783053,3.98691275167785,68.02549477680233,0.0,0.0,4.81232132945174,3.792535935529771,0.0,0.0,0.0,0.0,0.0,23.20187978046503,34.802819670697545,0.0,0.0,1.37075855617022,1.37075855617022,58.00469945116258,0.0,0.0,0.0,8.604857264981511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.00469945116258,8.604857264981511,0.0,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,8.604857264981511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.3754580073328,4.770061728395062,25.35725308641975,-2.071759259259258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.1603,35.784000000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diethyl phthalate ,-2.35,-49.13368760210933,3.672150500985987,-49.755497469193045,4.232527698666034,0.0,-11.464086576721469,-7.791933399129664,-9.628043662725783,9554.055470071631,222187.2578532156,149.88623829992585,0.117741818496169,12.358585719009826,12.358585719009826,1.086318066578483,-3.629951459750567,0.7313625096648501,222.2400000000001,208.128,222.089208928,86.0,0.0,0.338495872733042,-0.462372421938292,0.462372421938292,0.338495872733042,1.1875,1.625,2.0,10.848173396240536,-0.249074201419245,-4.834125985683431e-17,-2.395728623184106,2.6712431948661998e-17,-2.426024635775301,0.08511220247302,-1.053404458687972,2.521302769751369,3.655531312864772,798.3893147610279,24.0330157158901,21.632993161855453,7.6329931618554525,13.154371643918696,10.72474487139159,3.724744871391589,2.233163247594392,2.233163247594392,1.383205769029128,1.383205769029128,0.8134459934385121,0.8134459934385121,-1.839999999999999,682012.3992177453,3.092500161415289,5.900534456325564,2.823480898816076,113.84077746732724,9.473725907600098,0.0,0.0,0.0,0.0,11.9386105759037,0.0,9.589074368143644,0.0,0.0,12.08483741532659,25.78862164991795,8.224551337021321,35.21094191858833,38.25342006212683,11.9386105759037,0.0,0.0,0.0,13.70378423459136,13.117970485832576,35.29657781404717,0.0,0.0,0.0,0.0,0.0,0.0,25.05658106173628,9.473725907600098,0.0,53.61038137251212,24.16967483065318,0.0,0.0,0.0,52.60000000000001,74.0569431103748,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.473725907600098,19.19061978638308,110.26816869868544,0.0,24.717171438019648,0.0,-2.721357709750566,-3.991629818594105,-4.665716254094232,0.0,-14.273303020932891,0.0,0.333333333333333,16.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,4.0,6.0,0.0,0.0,0.0,1.0,2.04,58.35500000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylpropan-1-ol,0.1,-17.730276103667347,12.297619298354409,-17.945143462068813,2.089852308103522,0.0,-11.054968817964651,1.242640082400461,-4.906160318245109,1459.6620212466537,29904.753210516352,56.31144452741532,0.0,7.28125,7.28125,3.427083333333334,-3.505208333333333,0.483480244244553,74.12299999999995,64.04299999999999,74.07316494,32.0,0.0,0.210050391818285,-0.396109843837469,0.396109843837469,0.210050391818285,2.6,3.4,3.6,-0.060720236346188,-0.244692916441709,-0.6183515622113931,-2.599585010787294,-0.6188274431389611,-2.582868188920833,-0.296945511220874,-1.146527552433301,1.981027265938354,5.645277983617006,210.5573374653365,12.707106781186548,12.408248290463863,2.408248290463863,6.310660171779822,5.862372435695795,0.9541241452319312,0.477062072615965,0.477062072615965,0.102062072615965,0.102062072615965,0.0,0.0,-0.04,618.0805069727667,0.399117905435915,2.212525252525253,3.96,46.76468638302077,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,5.893957685363079,16.154295136107827,2.74151711234044,17.44563519663919,0.0,1.431199657232634,0.0,5.893957685363079,13.70378423459136,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,26.040611240123337,0.0,0.0,0.0,0.0,20.23,26.156727162870727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,13.768026662764614,68.88395833333334,0.0,0.0,3.431666666666666,0.0,-3.505208333333333,0.0,0.0,-10.310416666666669,0.0,1.0,5.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,4.0,0.0,0.0,0.0,0.0,0.6347,21.9238,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isobutylbenzene,-4.12,-28.54793548288329,4.676216930691264,-29.05411948263403,0.6653382912797241,0.0,-10.586382494265417,-5.910183193421872,-8.248318204891039,5336.999547388675,122994.86783712477,114.22518836314516,0.036958555810425,7.969212962962963,7.969212962962963,0.8445389266817831,-3.748984315948603,0.5830950724974511,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062560512229162,-0.062455890702995,0.062560512229162,0.062455890702995,1.6,2.3,2.9,-2.5875122427148002e-15,-0.244779362809126,-0.016289632824554,-2.618638878322644,-2.5009156983573263e-16,-2.543569271704015,-3.1399356317067667e-16,-1.125281227440025,2.388781938036483,3.965825097100243,607.9848362754539,19.46410161513776,19.0,5.0,10.425426480542944,9.5,2.5,1.5,1.5,0.75,0.75,0.4375,0.4375,-0.78,48922.25409098718,1.155447255440044,3.403772293555244,2.218872016802184,82.56075857943273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.91587777290784,17.830334078389452,12.33682700553198,6.853792780851101,19.19061978638308,0.0,0.0,0.0,5.893957685363079,20.076709135920737,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,5.893957685363079,38.45785551267144,30.21209353831648,0.0,0.0,0.0,0.0,61.74621185129729,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,105.74970356198035,0.0,0.0,0.0,-1.170601851851851,-3.748984315948603,-4.919661753590323,-3.586342592592594,-7.324113047996978,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.8851000000000013,44.98400000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Diiodomethane,-2.34,-10.76904224,3.90194033,-10.81745996,3.171,0.0,-11.7439,-7.842,-9.793,2128.977819,165405.244848,77.963897,0.0772,6.577500000000001,6.577500000000001,1.06,-1.06,0.463980270642922,267.8349999999999,265.819,267.82459606400005,20.0,0.0,0.05162252322237,-0.074763171653057,0.074763171653057,0.05162252322237,2.0,2.0,2.0,12.158091172088582,-0.162498851640586,-0.037849484569283,-1.991961478693232,0.412378962367526,-1.93969028221791,3.194504013019124,-0.616481228310919,0.7219280948873621,3.023715784073817,23.11941547876375,4.5,3.255928946018454,5.570925528371099,2.0,1.377964473009227,2.535462764185549,0.071428571428571,3.214285714285713,0.0,0.0,0.0,0.0,1.46,3.609640474436811,1.791025506849682,3.46,3.46,50.07286827025245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.181741254136114,0.0,2.74151711234044,2.38638646006618,2.74151711234044,45.181741254136114,0.0,0.0,0.0,0.0,2.38638646006618,0.0,0.0,0.0,0.0,0.0,0.0,45.181741254136114,2.38638646006618,0.0,0.0,2.74151711234044,0.0,0.0,0.0,0.0,0.0,2.38638646006618,0.0,0.0,0.0,0.0,0.0,0.0,45.181741254136114,0.0,0.0,2.74151711234044,12.095,3.395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.8139,32.907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Heptanol,-1.4,-27.2267828344062,12.039823284458684,-27.582539022782857,2.183457015371711,0.0,-10.899263452030237,1.140622939388632,-4.879359647086696,3804.6668236592345,79046.04468559661,91.11060026073478,0.0,7.70625,7.70625,3.617083333333333,-4.170833333333334,0.59485342801524,116.20399999999992,100.07599999999998,116.120115132,50.0,0.0,0.210444931318505,-0.39313174977877,0.39313174977877,0.210444931318505,1.75,2.375,2.75,-0.059608141027653,-0.249274845622664,-0.534176979925093,-2.680194791145405,-0.553742527872913,-2.629078426389001,-0.260297742278325,-1.156360371657311,2.333832622784264,6.595025366866095,418.0268344586311,20.207106781186543,19.908248290463863,3.908248290463863,10.060660171779825,9.612372435695796,1.7041241452319311,0.829124145231931,0.829124145231931,0.352062072615965,0.352062072615965,0.144781036307982,0.144781036307982,-0.04,26794.732342186144,0.731455280506015,5.10367816091954,4.127785234899329,74.28933572721743,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.44963403725012,12.74584980265876,19.19061978638308,7.450776583120208,25.67018653366051,0.0,1.431199657232634,0.0,0.0,45.27550186685885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,0.0,59.75686218246222,0.0,0.0,0.0,0.0,20.23,45.27550186685885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,21.992577999785933,116.525618622449,0.0,0.0,3.617083333333333,0.0,0.0,0.0,-20.400850340136063,-7.49185161564626,0.0,1.0,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,7.0,0.0,0.0,0.0,0.0,1.9475,35.822799999999994,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Pentyl acetate,-1.89,-30.287289501326647,5.018411684714502,-30.650728768521223,3.171693717509341,0.0,-11.452597234972233,-6.434181521780474,-8.943385966949872,3919.036630344465,83447.37592260775,92.58489856797328,0.021471375648017,11.181716860355252,11.181716860355252,2.183685279667422,-4.028958333333334,0.427719740726415,130.18699999999995,116.07499999999996,130.099379688,54.0,0.0,0.302122867920969,-0.465877688157556,0.465877688157556,0.302122867920969,1.777777777777777,2.666666666666666,3.333333333333333,-7.85128433700479e-17,-0.2484267211408,-1.9242722241360416e-16,-2.622820549182923,-1.4605159683442946e-16,-2.547024599415389,-1.97586302728592e-16,-1.138444594995467,2.239593542606134,5.903563641305606,456.7266905218282,19.28445705037617,18.316496580927726,4.316496580927726,9.627827084841575,8.862372435695795,1.862372435695794,0.866581623797196,0.866581623797196,0.319759775590615,0.319759775590615,0.128629887795307,0.128629887795307,-0.53,16517.00237672024,1.025322588098036,5.603868808567606,7.470000000000003,75.87355804610921,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,19.59774191995444,6.372924901329379,23.300994791338315,9.300502355256729,28.722019924254944,5.969305287951849,0.0,0.0,0.0,32.8225589385795,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,0.0,52.01317872496262,0.0,0.0,0.0,0.0,26.3,45.35084946944763,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,19.19061978638308,103.6829602465986,0.0,11.181716860355252,0.0,0.0,-2.183685279667422,0.0,-11.910891321806504,-11.103433838813306,0.0,0.8571428571428571,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,6.0,0.0,0.0,0.0,0.0,1.7397,36.158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,5,6-Tetrachlorophenol",-3.37,-36.152983,3.69795576,-36.4228788,2.176,0.0,-11.0344,-7.3365,-9.1854,6082.949679,207726.394784,122.100762,0.1028,7.3479629629629635,7.3479629629629635,0.084891975308641,-0.181358024691357,0.669580897915597,231.89300000000003,229.877,229.885975404,60.0,0.0,0.293258503302479,-0.5047442945185681,0.5047442945185681,0.293258503302479,1.181818181818181,1.636363636363636,2.0,35.49316838092747,-0.082471046085615,1.521042613170564,-2.114229085168335,1.823818976431669,-1.866804784011721,6.196721200658888,-0.7469896890852341,2.126871930032342,3.563757676047911,325.97286772671646,10.171208396324303,6.920106182500771,7.943821966574589,6.00210641759854,3.368301381714249,3.971910983287294,1.710053091250385,3.221910983287295,1.00360679203481,2.485267659443928,0.5018033960174051,1.242633829721964,0.179999999999999,701.8677369106731,6.669703671125378,3.276997468222912,1.672676908811774,86.33531303768252,5.108808191107212,10.045266627482652,5.749511833283905,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,46.40375956093006,6.042418707663295,0.0,11.416025183652872,6.479566747277433,46.40375956093006,1.431199657232634,0.0,0.0,0.0,0.0,26.132951962628603,0.0,5.749511833283905,0.0,0.0,5.749511833283905,46.40375956093006,6.540007848339846,0.0,0.0,1.37075855617022,6.042418707663295,20.090533254965305,0.0,0.0,20.23,0.0,0.0,0.0,31.882463795912507,0.0,0.0,0.0,0.0,0.0,5.108808191107212,49.20571777433292,13.989753086419752,22.49762345679012,0.0,3.782561728395063,0.0,-0.144135802469135,-0.181358024691357,0.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,1.0,5.0,1.0,0.0,0.0,0.0,1.0,4.0058,48.14680000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Propylbenzene ,-3.37,-25.38091212,4.69857574,-25.83946457,0.635,0.0,-10.6194,-5.9208,-8.2701,4253.812368,98975.699856,102.60185,0.0356,7.734837962962963,7.734837962962963,0.7648195389266811,-3.436484315948603,0.562491670188199,120.19499999999992,108.09899999999998,120.093900384,48.0,0.0,0.062560338077017,-0.065065438144555,0.065065438144555,0.062560338077017,1.555555555555555,2.333333333333333,3.0,-1.182991445996694e-15,-0.247564641954868,-0.016383768086804,-2.527673822934497,-2.2350400820670933e-16,-2.426769658895269,-2.487679925359655e-16,-1.099172319184852,2.319642281237059,3.760429748603213,540.0664377944978,16.964101615137757,16.5,4.5,9.175426480542944,8.25,2.25,1.25,1.25,0.6875,0.6875,0.375,0.375,-0.78,15077.674828040886,1.048054604102645,3.285913486196659,1.883546784823894,73.38587546470053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.436910556941534,11.936376393026377,9.59530989319154,6.853792780851101,16.44910267404264,0.0,0.0,0.0,0.0,19.59774191995444,0.0,35.77554503001347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.372924901329379,0.0,35.2373711843647,30.21209353831648,0.0,0.0,0.0,0.0,55.37328694996791,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,89.25150049603174,0.0,0.0,0.0,-1.004976851851851,0.0,-4.384556878306877,-6.736368575207863,-3.375598190665155,0.0,0.333333333333333,9.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,2.639100000000001,40.43700000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"1,2-Dichlorotetrafluoroethane",-2.74,-32.28610912942098,6.437091262341718,-32.349466875584966,0.7178002933417621,0.0,-13.074052565196808,-6.636972671289552,-9.855535683805307,1696.255889416359,51545.93892722175,58.64539590731663,0.004554164260489,11.112654320987655,11.112654320987655,3.793981481481481,-4.658179012345679,0.419713245252062,170.92000000000002,170.92000000000002,169.93131824,50.0,0.0,0.398317306368183,-0.179461897574424,0.398317306368183,0.179461897574424,0.75,0.875,0.875,35.49882169611612,10.72921319956358,2.530035160492204,-2.114722506328111,2.398479481708113,-2.280559550348421,6.311226153896105,-0.095989487597282,1.2532975784630431,4.020391543176799,67.01955000865388,7.0,3.267786838055363,4.779644730092272,3.25,1.383893419027681,2.139822365046136,0.9955181380852692,1.9449111825230672,0.321428571428571,0.892857142857142,0.0,0.0,0.299999999999999,21.30605883387173,8.300000000000002,1.91511005353956,2.046097814776275,52.37286720769444,0.0,0.0,0.0,0.0,0.0,10.763421980277812,0.0,0.0,17.56166019069928,0.0,0.0,23.20187978046503,0.0,0.0,17.56166019069928,23.20187978046503,0.0,0.0,0.0,10.763421980277812,0.0,0.0,0.0,0.0,0.0,17.56166019069928,0.0,23.20187978046503,10.763421980277812,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.763421980277812,17.56166019069928,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,44.45061728395062,7.587962962962962,0.0,-9.316358024691358,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,2.649599999999999,21.6,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-butenal,0.32,-15.64191907497529,3.01200666491434,-15.86695451683934,5.850059297891102,0.0,-11.004577488601772,-7.992579388371573,-9.498602769649304,1137.3019068677438,25844.03788405468,52.31929907910008,0.13811885404845,10.083148148148148,10.083148148148148,1.078703703703703,-2.770046296296296,0.328596255703904,70.09099999999997,64.04299999999999,70.041864812,28.0,0.0,0.142007665793918,-0.298576497289237,0.298576497289237,0.142007665793918,2.2,3.0,3.2,-2.3460287961135424e-15,-0.244464413081091,-0.192358817959372,-2.211522415595084,-0.102615895728271,-2.103697317321048,-0.000609065296681,-0.95037614969725,1.821595868641627,4.821572323709328,201.118047774979,9.232050807568877,8.408248290463863,2.408248290463863,4.764742878019982,3.954124145231931,0.9541241452319312,0.352062072615965,0.352062072615965,0.113531036307982,0.113531036307982,0.025515518153991,0.025515518153991,-0.5900000000000001,136.61969014812203,0.579119382572861,3.41,3.410000000000001,39.73581943988577,0.0,7.632970718501461,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,6.052071746035566,12.903963863331246,4.11227566851066,2.74151711234044,13.019088521093142,6.262212162331241,0.0,0.0,0.0,6.851892117295679,0.0,12.104143492071133,0.0,0.0,0.0,0.0,0.0,0.0,6.262212162331241,4.794537184071822,0.0,15.076443454316998,12.104143492071133,0.0,0.0,0.0,17.07,25.218247771698053,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.224551337021321,39.55391203703704,0.0,10.083148148148148,0.0,0.0,0.0,-2.164351851851851,-1.4526620370370371,-2.770046296296296,0.0,0.25,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.7614000000000001,20.878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-tetramethylurea,0.94,-26.77094604,4.81526138,-27.09084766,5.572,0.0,-10.0617,-5.2464,-7.6541,3099.607275,64960.26531,83.189599,0.0181,11.841944444444444,11.841944444444444,0.7234722222222221,-3.530671296296297,0.444129697910874,116.16399999999992,104.06799999999998,116.094963004,48.0,0.0,0.318454674760243,-0.330791049116417,0.330791049116417,0.318454674760243,1.25,1.625,1.875,-3.9950884867439433e-17,-0.247090089188507,-2.56887241766964e-16,-2.540682608513187,-1.956025247025852e-16,-2.6792031693624283,-1.2256616356191369e-17,-1.005464091260531,1.875416761475766,5.885641816036448,298.0048715011953,16.732050807568875,15.80267548146378,3.802675481463779,8.398717474235543,7.5457649317318065,1.5457649317318052,0.953394579084992,0.953394579084992,0.382574185835055,0.382574185835055,0.099999999999999,0.099999999999999,-0.73,3600.8001820334725,0.8562338593780751,2.546113456221332,1.81801534069086,66.73985492788027,9.799819461700956,0.0,0.0,0.0,0.0,6.031114512338072,0.0,4.794537184071822,0.0,0.0,0.0,0.0,44.35241027517165,0.0,21.24363985811446,6.031114512338072,0.0,9.799819461700956,0.0,0.0,27.903307601128983,0.0,0.0,0.0,0.0,4.794537184071822,0.0,0.0,43.734241575168014,0.0,0.0,16.44910267404264,0.0,0.0,0.0,0.0,23.550000000000004,43.734241575168014,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,83.54250000000002,0.0,10.395,0.0,0.0,0.0,-2.148148148148149,0.0,-14.122685185185189,0.0,0.8,8.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,4.0,0.0,0.0,0.0,0.0,0.2296,32.76999999999998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
-"1,2,4,5-Tetramethylbenzene",-4.59,-28.56324855,4.46517222,-29.07225145,0.0,0.0,-10.0254,-5.5603,-7.7928,5303.873749,122718.881074,113.848758,0.0399,7.892824074074074,7.892824074074074,1.132754629629629,-3.204476095993954,0.511479678081056,134.222,120.10999999999996,134.109550448,54.0,0.0,0.062851029513878,-0.055856020365938,0.062851029513878,0.055856020365938,0.9,1.2,1.4,1.1208705923100019e-17,-0.246064048018385,-1.15709063748854e-16,-2.419966444300719,-1.116153253839005e-16,-2.28565928441014,7.968691619852557e-18,-0.960741947122338,2.235448477655828,4.283088946930054,527.9652862667999,19.46410161513776,19.0,5.0,10.309401076758505,9.5,2.5,1.75,1.75,1.0,1.0,0.5,0.5,-0.78,35561.51438254892,1.155447255440044,2.45179018632659,1.205837156656381,82.56075857943272,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.08483741532659,49.66137443597069,16.44910267404264,2.74151711234044,19.19061978638308,0.0,0.0,0.0,0.0,27.40756846918272,0.0,34.33864338211457,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.40756846918272,41.44442575317108,12.08483741532659,0.0,0.0,0.0,0.0,61.74621185129728,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.19061978638308,104.75957105064244,0.0,0.0,0.0,-4.531018518518517,0.0,-2.410648148148147,0.0,-12.817904383975817,0.0,0.4,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,2.920280000000001,45.39000000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-norethindrone acetate,-4.8,-73.60145596648324,2.958134586324971,-74.64246059979793,3.859593262888022,0.0,-10.482053870683336,-7.523882825371505,-9.00300323413573,25991.5275338718,601042.3807943796,241.24559797684063,0.211571665188342,13.091281599797355,13.091281599797355,1.048970779134019,-5.384876110166292,0.533858176458206,340.4629999999995,312.23900000000003,340.2038447560008,134.0,0.0,0.303672741885407,-0.445422429820418,0.445422429820418,0.303672741885407,1.44,2.36,3.16,7.09697986030544e-16,-0.245962871776094,-8.347971134471184e-17,-2.928090605336686,-6.658189496416119e-17,-2.8636698105313,3.3284916777518403e-17,-1.139945772548024,3.039021804910518,2.59828455928418,1793.7238825461068,42.43072142031815,40.22474487139159,12.22474487139159,22.87587986545176,20.816496580927726,6.816496580927726,5.274829914261059,5.274829914261059,3.9155080660544783,3.9155080660544783,2.757732772309871,2.757732772309871,-1.56,15698471851.95513,3.982603576809852,5.726927222642201,2.329476249465293,189.46509661000948,4.736862953800049,1.37075855617022,11.384295757348628,0.0,0.0,5.969305287951849,9.589074368143644,0.0,0.0,6.399401534821945,18.34543096622059,74.23837679679353,54.2795299484476,1.37075855617022,52.707176894709896,11.75255023431679,0.0,0.0,28.99082121084909,70.28823425621007,0.0,11.625176276104837,0.0,12.319835853677588,0.0,0.0,0.0,0.0,17.353601045300476,14.325937321943693,41.31065706452669,103.06842301799244,11.625176276104837,0.0,0.0,0.0,43.370000000000005,122.65678197748082,17.813625705164963,0.0,0.0,0.0,6.399401534821945,5.920434318855644,0.0,0.0,0.0,34.893551189544894,249.38662661670568,0.0,26.167488094371,0.0,-12.393683972077508,-24.71700666329266,-2.128227970130252,-38.02898835877329,-9.119541080136358,0.0,0.7272727272727271,25.0,0.0,3.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,3.0,3.0,3.0,0.0,3.0,4.0,4.063300000000003,95.42300000000006,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
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-2-Ethyl-1-butanol,-1.17,-24.057246965067883,12.162863109118426,-24.36527818762448,2.151379924573804,0.0,-10.977678568272305,1.185138920135402,-4.896265434610747,2906.118329450579,60128.18346865487,79.60597258893057,0.0,7.75,7.75,3.481666666666666,-4.078125,0.570967752037414,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.21005086095952,-0.396088535375522,0.396088535375522,0.21005086095952,2.0,2.714285714285714,3.1428571428571432,-0.060651033582788,-0.24900632941391,-0.5722931541632631,-2.688536317155106,-0.567109882690199,-2.638390657149448,-0.282324580217982,-1.159639616953489,2.234693540067929,6.619620222946826,349.90592101310904,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.727062072615965,0.727062072615965,0.352062072615965,0.352062072615965,0.082281036307982,0.082281036307982,-0.04,7669.468229513134,0.6205555800980711,4.127785234899329,2.631140939597315,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,26.44963403725012,5.893957685363079,21.637329360788705,2.74151711234044,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,26.44963403725012,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.098993091256135,0.0,5.893957685363079,44.269495267463,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.86812499999998,0.0,0.0,3.481666666666666,0.0,-4.078125,0.0,-7.939583333333335,-11.332083333333337,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4149,31.15779999999998,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-hydroxypyridine,1.02,-20.23803663,3.61920037,-20.53065432,3.568,0.0,-10.1368,-6.5176,-8.3272,1837.65491,44108.093661,67.730549,0.0826,7.134490740740741,7.134490740740741,0.402777777777777,-0.459953703703703,0.5163288713332981,95.10099999999996,90.06099999999999,95.03711378,36.0,0.0,0.293094871724892,-0.5078495316154671,0.5078495316154671,0.293094871724892,1.714285714285714,2.428571428571428,3.0,11.282955509410456,-0.089261179075323,0.035772222781852,-2.125824789197551,0.15948224084101,-1.969676099991633,1.5733830606054031,-0.751033291606607,2.024521795171976,3.419374715982663,288.94715601290164,9.300964908321223,8.355461885963821,3.355461885963821,5.574586062669974,4.059586031195753,1.651337740731889,0.9145343418569,0.9145343418569,0.450668870365944,0.450668870365944,0.2166477950525,0.2166477950525,-1.05,435.2721859619748,1.215903546631638,1.5989312147404382,0.891824957300346,48.5568076116058,5.108808191107212,5.749511833283905,0.0,0.0,1.431199657232634,0.0,4.983978520947208,0.0,0.0,0.0,0.0,12.08483741532659,12.345790421629522,5.483034224680881,10.591842415788092,0.0,1.431199657232634,4.983978520947208,0.0,0.0,0.0,24.43062783695612,0.0,5.749511833283905,0.0,0.0,5.749511833283905,0.0,11.523986369287057,0.0,0.0,5.483034224680881,24.43062783695612,0.0,0.0,0.0,33.120000000000005,30.180139670240017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.09278671205442,6.914233881913516,34.82509259259259,0.0,3.2762962962962963,3.932407407407407,0.0,-0.402777777777777,-0.8777777777777771,-0.9199074074074072,0.0,0.0,0.0,7.0,1.0,2.0,0.0,0.0,0.0,0.0,1.0,1.0,2.0,1.0,2.0,1.0,0.0,0.0,0.0,1.0,0.787199999999999,25.901799999999994,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"cis 1,2-Dichloroethylene",-1.3,-14.37099565,4.39200258,-14.47151016,2.315,0.0,-10.9543,-6.5623000000000005,-8.7583,1109.760099,38659.562492,52.19739,0.0288,6.358024691358024,6.358024691358024,0.419753086419752,-0.419753086419752,0.432798364351924,96.944,94.928,95.953355424,24.0,0.0,0.076440849998602,-0.092004175629302,0.092004175629302,0.076440849998602,1.5,1.75,1.75,12.752539747124146,-0.087824089989441,-0.045671989516716,-1.8186423519894688,0.373005488475669,-1.607510562642132,3.9478459221747,-0.334951651205063,1.360964047443681,3.675948764555208,59.61727061434748,5.154700538379251,3.755928946018454,3.267786838055363,2.642734410091836,1.627964473009227,1.383893419027681,0.188982236504613,0.5669467095138401,0.035714285714285,0.321428571428571,0.0,0.0,0.319999999999999,13.609640474436812,1.682428627960879,3.320000000000001,2.320000000000002,37.83106356414088,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,11.022507136159795,2.74151711234044,2.74151711234044,23.20187978046503,0.0,0.0,0.0,0.0,0.0,11.022507136159795,0.0,0.0,0.0,0.0,0.0,23.20187978046503,0.0,0.0,0.0,2.74151711234044,11.022507136159795,0.0,0.0,0.0,0.0,11.022507136159795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.94339689280547,12.716049382716047,9.679012345679013,0.0,0.0,-0.839506172839505,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.9352,20.846,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Methylcyclopentane,-3.3,-18.98157668,12.95145147,-19.2639995,0.091,0.0,-11.2398,1.7116,-4.7641,2216.559293,47010.396708,69.810187,0.0,7.65625,7.65625,3.4447916666666663,-3.541666666666667,0.421791473616683,84.16199999999994,72.06599999999999,84.093900384,36.0,0.0,0.029984783235606,-0.062509722834086,0.062509722834086,0.029984783235606,1.833333333333333,2.5,2.833333333333333,-0.079168245141183,-0.244596785671966,-0.595008020043444,-2.586349580081481,-0.574775592547862,-2.477376686429235,-0.289687844164625,-1.089242307667817,2.16041308051781,3.750430100924186,335.2541501125003,15.0,15.0,3.0,7.5,7.5,1.5,0.875,0.875,0.4375,0.4375,0.21875,0.21875,0.0,2706.997589888816,0.462962962962962,1.632653061224489,0.73469387755102,56.41777644829715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.3435917226132,5.893957685363079,16.44910267404264,0.0,16.44910267404264,0.0,0.0,0.0,5.893957685363079,32.3435917226132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,48.79269439665588,0.0,0.0,0.0,0.0,0.0,38.23754940797628,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,88.47916666666666,0.0,0.0,0.0,0.0,-3.541666666666667,0.0,-13.920833333333334,-3.516666666666666,0.0,1.0,6.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,1.0,2.1965,27.631999999999984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-4-Methyl-2-pentanol,-0.8,-24.062202984128707,12.062641037296483,-24.37205626934166,2.032134475841868,0.0,-10.924205960881071,1.138447622986214,-4.89284373969762,2898.5886778191903,60064.915980668375,79.47395219004473,0.0,7.631875,7.631875,3.5627083333333323,-4.052083333333334,0.558630556813409,102.17699999999992,88.06499999999998,102.104465068,44.0,0.0,0.210430873854178,-0.393408742675965,0.393408742675965,0.210430873854178,2.0,2.857142857142857,3.285714285714285,-0.05959156839353,-0.247760497405965,-0.538392096893773,-2.681359335087035,-0.551568674175901,-2.636140226915819,-0.261680417521978,-1.158549453225287,2.208348015391037,6.537562686850626,360.39614600878207,17.707106781186546,17.408248290463863,3.408248290463863,8.810660171779821,8.362372435695795,1.4541241452319311,0.829124145231931,0.829124145231931,0.238531036307982,0.238531036307982,0.113531036307982,0.113531036307982,-0.04,7314.048626975115,0.6205555800980711,3.026851631655436,5.960000000000001,65.11445261248525,5.108808191107212,0.0,0.0,1.431199657232634,0.0,0.0,0.0,0.0,0.0,0.0,13.70378423459136,19.118774703988137,16.44910267404264,7.450776583120208,22.92866942132007,0.0,1.431199657232634,0.0,5.893957685363079,33.0086192801664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.620025875289835,0.0,5.893957685363079,44.74846248342931,0.0,0.0,0.0,0.0,20.23,38.90257696552949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.108808191107212,19.25106088744549,100.69229166666668,0.0,0.0,3.5627083333333323,0.0,-3.995833333333334,0.0,-7.936458333333334,-11.322708333333336,0.0,1.0,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,6.0,0.0,0.0,0.0,0.0,1.4133,31.135799999999985,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-RTI 11,-3.928,-53.27804996,2.61376657,-54.08650352,7.729,0.0,-9.7416,-7.1278,-8.4347,13624.753634,330983.067396,183.929831,0.2279,13.378183578987146,13.378183578987146,0.036333144368859,-3.399648998488284,0.7352352082857601,254.2890000000001,240.177,254.105527688,96.0,0.0,0.261417139697608,-0.454330893099503,0.454330893099503,0.261417139697608,1.31578947368421,2.210526315789474,3.0,11.117558416462916,-0.245832409880473,1.192567882486024e-16,-2.385242173418937,0.052272194156247,-2.4829484289388333,2.236215308342364,-0.945695227151906,2.773898918299897,2.565237135178264,1187.5657419646095,25.36736081903093,23.210923771927643,9.210923771927645,14.923332606157318,11.901226817695628,5.006799626695711,3.598086719613238,3.598086719613238,2.36909243201404,2.36909243201404,1.5439603405194542,1.5439603405194542,-2.489999999999999,6385848.177796559,3.757826544817245,4.017465797167172,1.813461903380958,130.73798447881435,15.3564896603768,5.749511833283905,8.573195989940306,0.0,5.9071797293515065,0.0,4.794537184071822,0.0,0.0,0.0,11.60587019936029,37.06398565561216,20.887764511987125,19.47538910340188,28.804186968570907,17.28195227871863,0.0,0.0,0.0,6.851892117295679,17.595453606858996,47.38141522937376,0.0,11.49902366656781,15.3564896603768,11.374772549367124,11.49902366656781,0.0,12.883006629633751,0.0,6.851892117295679,32.37054284150845,36.25451224597977,2.823684156656401,0.0,0.0,55.56,89.99011019223813,4.794537184071822,0.0,10.619626706576751,0.0,0.0,0.0,0.0,0.0,0.0,24.00964978449909,115.06865864927622,0.0,13.341850434618287,0.0,-3.990330761577154,-3.330320767195767,-5.90138739292013,0.0,-6.521803495534782,0.0,0.133333333333333,19.0,2.0,4.0,0.0,1.0,1.0,2.0,0.0,2.0,3.0,1.0,4.0,3.0,0.0,0.0,0.0,3.0,2.9595200000000013,74.84090000000003,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Anthraquinone,-5.19,-42.17478881,1.79504936,-42.86420416,0.0,0.0,-10.8503,-9.0553,-9.9528,8895.331188,227798.407855,151.209227,0.6451,12.67866969009826,12.67866969009826,0.566175359032501,-1.015185185185185,0.568336559253945,208.21600000000004,200.152,208.052429496,76.0,0.0,0.194013171302653,-0.288562785400523,0.288562785400523,0.194013171302653,0.625,0.875,1.125,12.409587195854204,-0.09269699877264,0.5496573397402801,-2.281841431119368,0.604854935304046,-2.269698259214822,2.849026070640327,-0.420350894508688,2.548306669182513,2.533656291088666,826.7055646805645,18.082903768654763,15.816496580927726,7.816496580927726,11.106836025229592,8.408248290463863,4.408248290463863,3.158248290463863,3.158248290463863,2.283248290463863,2.283248290463863,1.556186217847897,1.556186217847897,-2.219999999999999,181439.4348457949,3.980038055599372,3.136156554228168,1.069306334812363,103.77535860225495,0.0,0.0,11.566489892729878,0.0,0.0,0.0,9.589074368143644,0.0,0.0,0.0,48.33934966130636,0.0,22.253805966787983,10.96606844936176,20.5551428175054,11.566489892729878,0.0,0.0,0.0,0.0,0.0,70.59315562809434,0.0,0.0,0.0,0.0,0.0,0.0,11.566489892729878,0.0,0.0,42.808948784293406,48.33934966130636,0.0,0.0,0.0,34.14,82.15964552082421,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.96606844936176,61.85774208448812,0.0,25.35733938019652,0.0,-2.264701436130007,-2.03037037037037,-5.586676324850926,0.0,0.0,0.0,0.0,16.0,0.0,2.0,1.0,0.0,1.0,2.0,0.0,2.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,3.0,2.462,59.74900000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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-Chlorthalidone,-3.451,-65.53741259935317,3.589233284945979,-66.34219473732458,10.046837305291325,0.0,-11.081892847592885,-7.492686469690145,-9.287276951117484,18799.61283684599,510508.0183481368,215.18609674894424,0.176383197203792,12.790799420333972,12.790799420333972,0.172674792139078,-5.194588634836648,0.7560395435859311,338.7719999999999,327.6840000000001,338.01280551200034,114.0,0.0,0.253985368240332,-0.363115256971931,0.363115256971931,0.253985368240332,1.409090909090909,2.181818181818181,2.909090909090909,13.026774026864905,-0.139867258378269,0.5925877228731681,-2.406313884957919,0.654363698161326,-2.56773289676864,2.81615605079971,-0.825383507723886,2.967575490148673,2.6392421988011163,1339.8925240954538,25.36736081903094,21.31363311632846,11.88605864327464,15.098905741696065,10.764364863832494,7.332503588678623,4.179146720747614,5.915492163877017,2.831171393645868,4.048791994474984,1.883704632013751,2.779232045982157,-1.929999999999999,9398602.39969888,6.673910353540781,4.786022252575603,2.186719505317761,146.83761690967046,10.418621544395588,7.719167632174177,7.136827672298454,11.454490810640218,5.9071797293515065,0.0,4.794537184071822,13.542820220500968,0.0,0.0,35.770614720885696,18.127256122989884,16.690354475090988,14.617943206932866,32.151978487684104,27.53141077299161,1.431199657232634,5.309813353288376,5.12502323617203,10.620469069488028,0.0,64.00991874247538,0.0,0.0,10.434836589460406,0.0,0.0,11.600939890232516,20.86498456202029,15.748276747377837,0.0,31.080201552354342,47.192414429160834,9.258159548725928,0.0,0.0,109.49,95.68588193089457,13.212334168400758,0.0,5.309813353288376,0.0,0.0,0.0,0.0,0.0,5.108808191107212,26.86297567564129,111.30033584917958,5.830463100189229,11.45443535927745,2.527117672290832,-5.879225035693288,-1.419863578147308,-7.174230287815394,0.0,0.0,-5.194588634836648,0.071428571428571,22.0,4.0,6.0,0.0,1.0,1.0,2.0,0.0,2.0,4.0,3.0,8.0,4.0,0.0,0.0,0.0,3.0,0.9242,79.7322,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Isobutyl acetate,-1.21,-27.12585825512368,5.136659036604207,-27.44356291475956,3.171238434352452,0.0,-11.56391286643854,-6.4272545586617245,-8.99560725028513,2994.8048856544874,63855.47626078037,80.89448519556143,0.017469928226997,11.105384070294784,11.105384070294784,2.131828703703703,-3.866087962962964,0.506664866588942,116.15999999999993,104.06399999999998,116.083729624,48.0,0.0,0.302132685867014,-0.465604426457946,0.465604426457946,0.302132685867014,2.125,2.875,3.375,-2.7614057802231814e-17,-0.247494372237158,-2.7535012987562893e-16,-2.59817989636253,-1.880065281480022e-16,-2.587692049434671,-9.472520626720666e-17,-1.125255783796139,2.095736321430751,5.789822343044684,358.8794609283279,16.784457050376172,15.816496580927726,3.8164965809277263,8.377827084841575,7.612372435695795,1.612372435695794,0.866581623797196,0.866581623797196,0.245790811898598,0.245790811898598,0.097379887795307,0.097379887795307,-0.53,4459.726892004638,0.91663275497016,3.46926703691159,5.469999999999999,66.69867493137703,4.736862953800049,0.0,0.0,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,13.70378423459136,5.893957685363079,20.55947767899788,9.300502355256729,25.980502811914505,5.969305287951849,0.0,0.0,5.893957685363079,20.55567635188704,6.558985242916289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.528290530868135,9.53140013787187,5.893957685363079,37.004779025929686,0.0,0.0,0.0,0.0,26.3,38.977924568118254,4.794537184071822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.736862953800049,16.44910267404264,87.96277494331066,0.0,11.105384070294784,0.0,0.0,-5.971203703703704,0.0,0.0,-14.680288643235071,0.0,0.833333333333333,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0,1.2055,31.470999999999982,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,2,3-Trimethylbutane",-4.36,-23.16024293,12.85745398,-23.51371188,0.063,0.0,-11.139,1.7185,-4.7103,3384.285318,70074.919185,86.539344,0.0,7.890625,7.890625,4.032291666666669,-4.322916666666667,0.438773407924798,100.20499999999991,84.07699999999998,100.125200512,44.0,0.0,0.030240382118319,-0.062273543293938,0.062273543293938,0.030240382118319,1.428571428571428,2.0,2.1428571428571432,-2.533644486364119e-15,-0.24968756391693,-0.009345437792036,-2.765761849115206,-4.0635398087343006e-16,-2.66887170983572,-3.2576594070065995e-16,-1.178258698315305,2.05216957027279,7.459954368336652,371.7571290093815,19.5,19.5,3.5,9.5,9.5,1.5,1.125,1.125,0.375,0.375,0.0,0.0,0.0,11295.141314781436,0.520661157024793,1.8518518518518512,2.666666666666666,69.40843171689423,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.2594605864784,11.308948154759856,21.93213689872352,0.0,21.93213689872352,0.0,0.0,0.0,11.308948154759856,34.2594605864784,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.308948154759856,56.19159748520197,0.0,0.0,0.0,0.0,0.0,45.56840874123825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.93213689872352,117.74375000000002,0.0,0.0,0.0,-4.322916666666667,-4.296875,0.0,0.0,-20.37395833333334,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.688500000000001,34.292999999999985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-"2,3,3',4,4'6-PCB",-7.66,-59.11388796,3.72973957,-59.63401665,3.152,0.0,-11.1789,-7.4492,-9.314,18825.184993,652331.978565,216.957021,0.1918,8.029501133786848,8.029501133786848,0.004444444444445,-0.35110827664399,0.33973606315098,395.32700000000006,392.3030000000001,391.80544385600007,100.0,0.0,0.078540978764181,-0.083549275917809,0.083549275917809,0.078540978764181,0.631578947368421,1.210526315789473,1.842105263157894,35.49454854283791,-0.088885843072132,1.4981644401378111,-2.19623061155266,1.822204559367768,-1.959991792298277,6.268609391699232,-0.367059929748385,2.499719362818697,3.026914071477952,678.772722928513,16.928203230275514,11.645751311064588,13.937253933193771,10.106836025229592,6.072875655532295,7.218626966596886,3.322875655532294,5.968626966596887,2.19603164800175,4.945237801148109,1.341129721816259,2.9519605940202043,0.469999999999999,54493.88210944759,12.057952347038864,6.071664934514076,2.9133054618232093,148.82627241423612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,87.2489979392909,12.08483741532659,11.126902983393991,39.27070886469996,4.11227566851066,81.2065792316276,0.0,0.0,0.0,0.0,0.0,53.28568931917916,0.0,11.126902983393991,0.0,0.0,0.0,81.2065792316276,0.0,0.0,0.0,4.11227566851066,18.127256122989884,35.158433196189286,11.126902983393991,0.0,0.0,0.0,0.0,0.0,64.41259230257315,0.0,0.0,0.0,0.0,0.0,0.0,85.31885490013825,23.68226974328826,42.00648197138938,0.0,-0.902204095630017,-0.03432098765432,0.0,-0.974448853615519,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,7.0,1.0,0.0,0.0,0.0,2.0,7.9274,86.94800000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Phthalonitrile,-2.38,-24.93292954,3.59257131,-25.46385831,8.551,0.0,-11.8779,-8.2854,-10.0816,3412.250689,87778.560875,93.17619,0.1291,8.621148904006047,8.621148904006047,0.306944444444444,-0.494861111111111,0.530203343988775,128.13399999999996,124.10199999999998,128.037448128,46.0,0.0,0.100508967821507,-0.192388810008017,0.192388810008017,0.100508967821507,1.1,1.5,1.8,13.047909785432475,-0.092695906863169,0.7178872627952461,-2.121971845878585,0.7773207545890861,-1.996999157796334,3.532306403197054,-0.4195373540143,2.195930918874497,3.7946706730847,436.8304759440679,10.878315177510853,8.894427190999917,4.894427190999917,6.540111220059325,4.447213595499958,2.447213595499958,1.4736067977499792,1.4736067977499792,0.911106797749978,0.911106797749978,0.480205098312484,0.480205098312484,-1.8,1205.566074462099,2.856006449879064,2.660207612456748,0.9621671258034892,64.56632871189886,0.0,12.138442625584547,0.0,0.0,0.0,0.0,0.0,0.0,10.523783109476971,0.0,12.08483741532659,12.08483741532659,0.0,16.60993720807487,5.483034224680881,0.0,10.523783109476971,0.0,0.0,0.0,0.0,35.29657781404717,0.0,12.138442625584547,0.0,0.0,0.0,0.0,0.0,0.0,22.66222573506152,16.60993720807487,24.16967483065318,0.0,0.0,0.0,47.58,24.16967483065318,0.0,0.0,11.126902983393991,0.0,0.0,0.0,12.138442625584547,0.0,0.0,16.00681733415785,29.115757747543466,0.0,0.0,17.242297808012093,-0.613888888888888,0.0,1.255833333333334,0.0,0.0,0.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,1.42996,35.872000000000014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-m-Nitrotoluene,-2.44,-29.52172437,2.38417903,-29.91282085,8.048,0.0,-11.3297,-8.9455,-10.1376,3561.20122,84833.954717,92.913238,0.2877,10.6226171579743,10.6226171579743,0.842037037037037,-2.900370370370369,0.437911865691449,137.13800000000006,130.082,137.047678464,52.0,0.0,0.269187287087823,-0.258309494701055,0.269187287087823,0.258309494701055,1.8,2.6,3.2,11.192071910106618,-0.243462819427252,1.135253788660527e-16,-2.263390695637796,0.050766144484496,-2.149156379456594,2.630325996914468,-0.9456968956157332,2.112956931807527,3.811011120746289,496.2211814320376,13.54145188432738,11.763710176427685,4.763710176427684,7.586110083065902,5.838755169420089,2.33875516942009,1.480716582835027,1.480716582835027,0.794377584710045,0.794377584710045,0.425139642073769,0.425139642073769,-1.38,2860.9436856673924,2.051422664727745,2.473196903670744,1.312840333432958,68.28411445756807,0.0,0.0,0.0,0.0,5.687386274683562,0.0,10.114318268765572,0.0,0.0,0.0,12.08483741532659,12.415343608992677,16.197113083837248,10.406345273498552,14.51862094200921,5.687386274683562,0.0,0.0,0.0,6.851892117295679,0.0,39.84744459111575,0.0,0.0,0.0,5.687386274683562,0.0,0.0,4.923311048817671,0.0,16.966210386061253,15.158761384888534,24.16967483065318,0.0,0.0,0.0,43.14,47.19571576314709,10.114318268765572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.59530989319154,50.54129346182918,0.0,9.536691232048373,10.6226171579743,-1.928402777777777,0.0,-3.6218287037037022,0.0,-2.900370370370369,0.0,0.142857142857142,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,1.0,2.0,0.0,3.0,2.0,0.0,0.0,0.0,1.0,1.90322,37.83340000000001,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-halothane,-1.71,-27.61088236,4.62485961,-27.68305134,2.799,0.0,-12.4442,-7.8194,-10.1318,1848.594229,69034.679744,63.366122,0.0294,11.196180555555555,11.196180555555555,1.906057098765432,-4.713734567901235,0.523506439863351,197.381,196.373,195.890224472,44.0,0.0,0.414119619262544,-0.168387435411613,0.414119619262544,0.168387435411613,1.714285714285714,1.8571428571428568,1.8571428571428568,35.49567430655426,-0.082529826968639,1.350131733187279,-2.164252824405997,1.586605921153197,-2.298771863772371,6.158703681156347,-0.463339890567074,1.2532975784630431,4.020391543176799,72.26466250649041,7.0,3.889822365046136,5.2317478501792944,3.25,1.694911182523068,2.3658739250896472,0.7581698769758191,2.385683910267673,0.214285714285714,0.8781591881471391,0.0,0.0,0.559999999999999,21.30605883387173,5.692275132275132,2.218899529069868,3.169756097560975,53.17658368369571,0.0,0.0,4.262407531542828,0.0,0.0,6.176298517443475,0.0,0.0,13.17124514302446,11.600939890232516,15.929943897949348,0.0,0.0,1.37075855617022,14.542003699194678,27.530883788181864,0.0,0.0,0.0,10.438706048986305,0.0,0.0,0.0,0.0,0.0,13.17124514302446,0.0,27.530883788181864,10.438706048986305,0.0,0.0,1.37075855617022,0.0,0.0,0.0,0.0,0.0,10.438706048986305,13.17124514302446,0.0,0.0,0.0,0.0,0.0,0.0,15.929943897949348,11.600939890232516,1.37075855617022,36.70119598765432,6.373649691358024,0.0,0.0,0.0,0.0,0.0,-4.713734567901235,0.0,0.0,1.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.508499999999999,24.623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Oxamyl,0.106,-45.83833484053636,3.273996266494554,-46.30947207238375,6.23248817510869,0.0,-10.699717844218288,-7.425719903297216,-9.062718873757753,8312.896164925665,206152.2831956492,138.69701383339833,0.136495317742568,12.235171603363568,12.235171603363568,0.4070845143613,-3.5391253306878303,0.293876134191892,219.2660000000001,206.162,219.067762276,80.0,0.0,0.432627432379657,-0.342862058071849,0.432627432379657,0.342862058071849,1.642857142857142,2.428571428571428,3.0,10.619728921704532,-0.246590073034019,-1.6580506012081968e-17,-2.458113540782037,-1.4092037948908242e-17,-2.5953200599173742,3.075678809931514e-16,-0.9963229400594592,2.358340562893082,5.907333641323872,577.9216174332153,22.008071689507773,19.47463394835533,7.291130529283052,11.676374473338178,9.242049293994546,3.611332279422313,1.6080625019363342,2.198884978235252,0.780653448274893,1.22315863930924,0.297893269070433,0.5510261743633841,-1.24,110389.20506789938,2.8784854408460143,6.249699693744906,4.126667525573965,104.97033314273824,10.209723084138854,0.0,1.4118420783282,5.043716986591482,5.9071797293515065,6.093240070938415,9.632125767808455,4.794537184071822,0.0,11.761884949391115,5.15571272675054,6.183924101116458,37.376583374889385,0.0,32.28760770425112,28.80602173627252,0.0,10.209723084138854,5.15571272675054,0.0,27.1114048019632,0.0,0.0,0.0,5.309813353288376,4.794537184071822,0.0,11.761884949391115,49.05545131969507,9.632125767808455,0.0,16.44910267404264,5.15571272675054,1.4118420783282,0.0,0.0,70.99999999999999,66.12714962237456,9.589074368143644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.993301310487173,17.86094475237084,91.33891617063492,-0.4070845143613,26.978746693121696,0.715769321617534,0.0,-1.935796957671958,0.0,-4.998570129440668,-10.358647250566891,0.0,0.5714285714285711,14.0,1.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,7.0,5.0,0.0,0.0,0.0,0.0,0.107099999999999,55.18470000000002,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Thiometon,-3.091,-40.99217538829166,2.7950110000662702,-41.35422185778496,5.485616046025465,0.0,-9.90988932992756,-7.114886686733323,-8.51238927922223,11266.514928552737,368742.18257569935,168.33524064279112,0.164605761686107,7.801921296296296,7.801921296296296,0.390034958427815,-4.55293607489292,0.506069716679962,246.3590000000001,231.239,245.99717935,74.0,0.0,0.2463239396102,-0.325039735914098,0.325039735914098,0.2463239396102,1.5,2.25,2.833333333333333,3.897412374442634e-16,-0.248428678481255,-2.665769137319375e-16,-2.507875838777188,-8.436205392281337e-17,-2.479678758804919,1.565791701439297e-17,-1.02066828413359,2.160996118619881,5.836375889032889,545.3702350822872,22.32842712474619,20.488455047819272,8.832371981602368,11.328427124746192,9.750917469499878,7.127146057592575,1.129323164716404,7.51340081565404,0.524782482366364,4.334276703351465,0.176786150174812,1.99699923702431,1.2699999999999991,64386.87935427935,2.68651810945671,7.653224420022501,5.837365096700975,109.1536720802782,9.047494323423637,0.0,0.0,5.693537600778055,0.0,0.0,0.0,0.0,11.761884949391115,0.0,18.23361691340884,17.511812973788807,37.82264569359749,8.224551337021321,29.60887266597693,40.644003434920975,0.0,0.0,0.0,6.851892117295679,31.190775573215653,0.0,0.0,0.0,0.0,0.0,0.0,28.83714734628233,31.190775573215653,20.85435041206228,0.0,27.41327045984897,0.0,0.0,0.0,0.0,18.46,66.87981503679367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,32.368234431191944,118.08415702160497,3.810823845742002,0.0,0.0,-14.357635778848582,0.0,0.0,0.0,-3.309187807067269,-6.589268392542203,1.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,6.0,10.0,0.0,0.0,0.0,0.0,2.990000000000001,63.76000000000004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-2-Methylbutane,-3.18,-16.830596844599174,13.63698676199038,-17.08908378062868,0.052218570969904,0.0,-11.340697151056109,2.296230230402866,-4.522194875008524,1808.002721909864,37048.449744547615,63.33060753977651,0.0,7.421875,7.421875,3.530208333333335,-3.723958333333334,0.444440835126994,72.15099999999997,60.05499999999999,72.093900384,32.0,0.0,0.029691692212181,-0.06513840899736,0.06513840899736,0.029691692212181,2.2,3.0,3.2,-0.079649428106418,-0.249928403992998,-0.6456979406601391,-2.65225189238593,-0.625478817796521,-2.537121378762206,-0.300177148746098,-1.167566244626801,1.952430373167401,6.035600642390744,260.74178854169537,14.5,14.5,2.5,7.0,7.0,1.0,0.5,0.5,0.125,0.125,0.0,0.0,0.0,1140.2193379297626,0.3125,2.25,4.0,51.05866548742978,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.928601253216417,5.893957685363079,16.44910267404264,0.0,16.44910267404264,0.0,0.0,0.0,5.893957685363079,26.928601253216417,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.893957685363079,43.37770392725909,0.0,0.0,0.0,0.0,0.0,32.8225589385795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.44910267404264,84.40416666666665,0.0,0.0,0.0,0.0,-3.723958333333334,0.0,-3.697916666666666,-10.732291666666669,0.0,1.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0524,25.12899999999999,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-Stirofos,-4.522,-63.14292127644735,3.406060721577055,-63.67831926134437,4.87633849597747,0.0,-11.067397521478105,-7.661330423275425,-9.364321914750828,17539.118906338932,549459.4504012794,206.98944324869043,0.146190343987898,12.618974377816969,12.618974377816969,0.429133860334257,-5.486234843474427,0.386625450929722,365.9639999999999,356.89200000000005,363.89925611800027,106.0,0.0,0.529073070940637,-0.402377469860952,0.529073070940637,0.402377469860952,1.31578947368421,1.894736842105263,2.421052631578947,13.771046681152535,-0.245529040225598,0.4918169150376,-2.321086582697642,0.9028585873994592,-2.273052265235693,3.850279209762438,-0.951175462660495,2.456779889854265,3.648084498958336,801.7632266882016,22.24012249707665,17.59206464939232,12.510207624466055,12.38413379442428,8.598598125054469,7.071049503771824,2.711636847250619,5.476662251287999,1.606013958372497,3.578203444171277,0.8675041772959611,2.086103150316129,0.069999999999999,292479.6458871503,7.902821503673764,7.185362502693492,4.266988931031106,142.94961431693184,4.5237471617118175,0.0,5.759164871656176,0.0,0.0,7.822697123132171,9.047494323423637,4.565048284931329,0.0,0.0,46.40375956093006,12.08483741532659,25.150609977542068,27.40472694675596,30.47311677559876,59.98562155571842,0.0,0.0,0.0,0.0,14.075904917765175,38.22744241632746,0.0,0.0,0.0,0.0,0.0,54.22645668406224,14.075904917765175,18.13628977006678,0.0,17.900278497228975,17.596090983406487,15.067899941223978,5.759164871656176,0.0,44.760000000000005,65.88520932888098,4.565048284931329,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.047494323423637,63.264333728173895,90.80576230442438,22.992297026046494,0.0,-1.579585249223144,-1.804376732174351,-1.082808641975308,-1.357364969135801,0.0,0.0,-12.390590404628933,0.2,19.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,1.0,4.0,0.0,9.0,7.0,0.0,0.0,0.0,1.0,5.6015000000000015,78.01150000000003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
diff --git a/databases/Regression/AQME-ROBERT_B_predict_barrier.csv b/databases/Regression/AQME-ROBERT_B_predict_barrier.csv
deleted file mode 100644
index 1636dd6..0000000
--- a/databases/Regression/AQME-ROBERT_B_predict_barrier.csv
+++ /dev/null
@@ -1,1902 +0,0 @@
-code_name,barrier,Ir_partial charges,Ir_mulliken charges,Ir_cm5 charges,Ir_FUKUI+,Ir_FUKUI-,Ir_FUKUIrad,Ir_s proportion,Ir_p proportion,Ir_d proportion,Ir_Coordination numbers,Ir_Dispersion coefficient C6,Ir_Polarizability alpha,Ir_FOD,Ir_FOD s proportion,Ir_FOD p proportion,Ir_FOD d proportion,total energy,HOMO-LUMO gap/eV,electronic energy,Dipole module/D,Total charge,HOMO,LUMO,Fermi-level/eV,Total dispersion C6,Total dispersion C8,Total polarizability alpha,Total FOD,MaxAbsEStateIndex,MaxEStateIndex,MinAbsEStateIndex,MinEStateIndex,qed,MolWt,HeavyAtomMolWt,ExactMolWt,NumValenceElectrons,NumRadicalElectrons,FpDensityMorgan1,FpDensityMorgan2,FpDensityMorgan3,AvgIpc,BalabanJ,BertzCT,Chi0,Chi0n,Chi0v,Chi1,Chi1n,Chi1v,Chi2n,Chi2v,Chi3n,Chi3v,Chi4n,Chi4v,HallKierAlpha,Ipc,Kappa1,Kappa2,Kappa3,LabuteASA,PEOE_VSA1,PEOE_VSA10,PEOE_VSA11,PEOE_VSA12,PEOE_VSA13,PEOE_VSA14,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA5,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,EState_VSA1,EState_VSA10,EState_VSA11,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState10,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,FractionCSP3,HeavyAtomCount,NHOHCount,NOCount,NumAliphaticCarbocycles,NumAliphaticHeterocycles,NumAliphaticRings,NumAromaticCarbocycles,NumAromaticHeterocycles,NumAromaticRings,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,NumSaturatedCarbocycles,NumSaturatedHeterocycles,NumSaturatedRings,RingCount,MolLogP,MolMR,fr_Al_COO,fr_Al_OH,fr_Al_OH_noTert,fr_ArN,fr_Ar_COO,fr_Ar_N,fr_Ar_NH,fr_Ar_OH,fr_COO,fr_COO2,fr_C_O,fr_C_O_noCOO,fr_C_S,fr_HOCCN,fr_Imine,fr_NH0,fr_NH1,fr_NH2,fr_N_O,fr_Ndealkylation1,fr_Ndealkylation2,fr_Nhpyrrole,fr_SH,fr_aldehyde,fr_alkyl_carbamate,fr_alkyl_halide,fr_allylic_oxid,fr_amide,fr_amidine,fr_aniline,fr_aryl_methyl,fr_azide,fr_azo,fr_barbitur,fr_benzene,fr_benzodiazepine,fr_bicyclic,fr_diazo,fr_dihydropyridine,fr_epoxide,fr_ester,fr_ether,fr_furan,fr_guanido,fr_halogen,fr_hdrzine,fr_hdrzone,fr_imidazole,fr_imide,fr_isocyan,fr_isothiocyan,fr_ketone,fr_ketone_Topliss,fr_lactam,fr_lactone,fr_methoxy,fr_morpholine,fr_nitrile,fr_nitro,fr_nitro_arom,fr_nitro_arom_nonortho,fr_nitroso,fr_oxazole,fr_oxime,fr_para_hydroxylation,fr_phenol,fr_phenol_noOrthoHbond,fr_phos_acid,fr_phos_ester,fr_piperdine,fr_piperzine,fr_priamide,fr_prisulfonamd,fr_pyridine,fr_quatN,fr_sulfide,fr_sulfonamd,fr_sulfone,fr_term_acetylene,fr_tetrazole,fr_thiazole,fr_thiocyan,fr_thiophene,fr_unbrch_alkane,fr_urea
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diff --git a/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv b/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
deleted file mode 100644
index a366f16..0000000
--- a/databases/Regression/AQME-ROBERT_Ni_DFT_training_reg.csv
+++ /dev/null
@@ -1,30 +0,0 @@
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diff --git a/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv b/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
deleted file mode 100644
index c0ca8da..0000000
--- a/databases/Regression/AQME-ROBERT_Pd_predict_QY.csv
+++ /dev/null
@@ -1,24 +0,0 @@
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diff --git a/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv b/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
deleted file mode 100644
index 36a2ab0..0000000
--- a/databases/Regression/AQME-ROBERT_Pd_predict_QY_External-test.csv
+++ /dev/null
@@ -1,16 +0,0 @@
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diff --git a/databases/Regression/AQME-ROBERT_interpret_CO2.csv b/databases/Regression/AQME-ROBERT_interpret_CO2.csv
deleted file mode 100644
index 2e41ff0..0000000
--- a/databases/Regression/AQME-ROBERT_interpret_CO2.csv
+++ /dev/null
@@ -1,20 +0,0 @@
-code_name,SMILES,g_barr,O1CC1_O_Partial charge,O1CC1_O_Dipole moment,O1CC1_O_Electrophil.,O1CC1_O_Nucleophil.,O1CC1_O_Radical attack,O1CC1_O_SASA,O1CC1_O_Buried volume,O1CC1_O_H bond with H2O,O1CC1_O_s proportion,O1CC1_O_p proportion,O1CC1_O_d proportion,O1CC1_O_Coord. numbers,O1CC1_O_Polariz. alpha,O1CC1_O_FOD,O1CC1_O_Dispersion,O1CC1_O_Pyramidalization,O1CC1_O_Pyramidaliz. volume,HOMO-LUMO gap,HOMO,LUMO,IP,EA,Dipole module,Total charge,Global SASA,G solv. in H2O,G of H-bonds H2O,Fermi-level,Total polariz. alpha,Total FOD,Hardness,Softness,Electronegativity,Electrophil. idx,Nucleophilicity idx,Second IP,Second EA,S0-T1 gap,MolLogP
-H,O1CC1,21.21,-0.0601,0.6849,0.027,0.0203,0.0339,40.4485,0.2804,-0.003,1.745,4.78,0,1.702,5.923,0,12.0643,1.6117,13.9312,15.728,-10.5241,5.2039,10.6953,-6.6297,1.6727,0,174.1392,-2.2318,-0.6418,-6.9414,28.2802,0.0001,17.325,0.0577,2.0328,0.1193,2.1388,18.5491,-5.1842,220.5947,0.0166
-Me,CC1OC1,23.11,-0.0632,0.6659,0.0199,0.0145,0.0219,36.7986,0.336,-0.003,1.743,4.77,0,1.702,5.955,0,13.2572,1.599,13.9221,15.7456,-10.6038,5.1418,10.0936,-6.5025,1.7833,0,205.6693,-2.5102,-0.7288,-6.7803,39.8061,0.0001,16.5961,0.0603,1.7955,0.0971,2.3482,16.7405,-4.3453,218.1553,0.4051
-CF3,FC(C1OC1)(F)F,25.44,-0.0285,0.6673,0.0702,0.0474,0.0828,34.0687,0.3762,-0.003,1.732,4.805,0,1.703,5.821,0.0001,13.6066,1.6101,13.9161,14.8142,-11.224,3.5902,11.4381,-4.7057,2.3847,0,233.2567,-3.0574,-1.633,-8.3058,43.6013,0.0002,16.1438,0.0619,3.3662,0.3509,1.4732,18.1931,-2.4492,208.0128,0.9475
-tBu,CC(C)(C)C1OC1,26.17,-0.051,0.6711,0.013,0.0057,0.0127,28.7489,0.405,-0.002,1.74,4.755,0,1.702,5.949,0,15.3738,1.594,13.9271,14.6613,-10.5674,4.0939,9.2543,-6.2912,1.669,0,274.0798,-2.4475,-0.6462,-6.6375,74.6922,0.0002,15.5455,0.0643,1.4816,0.0706,2.6975,14.632,-3.2362,214.238,1.4313
-OH,OC1OC1,22.96,-0.0597,0.6541,0.0262,0.015,0.0268,37.3486,0.3198,-0.003,1.744,4.788,0,1.702,5.9885,0,12.6015,1.6159,13.9355,16.1767,-10.9195,5.2572,10.5648,-6.4894,1.5397,0,190.8226,-6.8748,-4.5633,-7.0663,33.0381,0.0001,17.0542,0.0586,2.0378,0.1217,2.1475,17.9972,-4.8537,217.4912,-0.665
-Ph,C1(C2=CC=CC=C2)OC1,24.61,-0.0499,0.6545,0.0358,0.0606,0.0593,31.4388,0.3762,-0.002,1.737,4.754,0,1.702,5.928,0.0022,14.7434,1.5984,13.9161,11.1379,-9.6663,1.4716,8.8603,-1.5102,1.6395,0,291.8509,-2.5774,-0.5915,-8.6203,90.8778,0.0386,10.3705,0.0964,3.6751,0.6512,1.3199,14.2496,2.3656,106.1888,1.7579
-C(CF3)3,FC(C(C(F)(F)F)(C(F)(F)F)C1OC1)(F)F,32.72,-0.0234,0.6734,0.0798,0.0782,0.1017,24.6491,0.48,-0.002,1.727,4.798,0,1.703,5.817,0.0001,16.1914,1.6054,13.9093,14.4353,-11.3699,3.0654,11.7321,-3.5555,2.2204,0,323.7445,-2.1393,-1.9666,-8.8064,86.4958,0.0002,15.2876,0.0654,4.0883,0.5467,1.2216,17.2691,0.1159,206.9688,3.0585
-CH2-Br,BrCC1OC1,23.95,-0.0409,0.6728,0.0634,0.0653,0.1008,36.4591,0.3438,-0.003,1.7398,4.7835,0,1.7021,5.9279,0.0009,13.9016,1.6061,13.934,11.8927,-10.865,1.0276,9.8454,-1.7251,0.5243,0,239.7093,-2.3241,-0.9186,-8.9154,58.7382,0.0164,11.5705,0.0864,4.0602,0.7124,1.1968,15.9389,1.6783,123.0374,0.7801
-CH2-Cl,ClCC1OC1,23.44,-0.0445,0.6705,0.0473,0.0481,0.0677,36.3758,0.3437,-0.003,1.7387,4.7801,0,1.7021,5.9126,0.0003,13.7664,1.6055,13.9273,12.4417,-10.8491,1.5925,9.7452,-2.8843,0.5261,0,232.6177,-3.1519,-0.9629,-8.2107,52.1093,0.0026,12.6295,0.0792,3.4304,0.4659,1.4551,15.7683,0.97,152.7659,0.624
-CH2-F,FCC1OC1,22.68,-0.0547,0.6612,0.0362,0.0214,0.0395,36.552,0.34,-0.003,1.7419,4.7714,0,1.702,5.9202,0.0001,13.2824,1.6068,13.9275,14.8252,-10.9124,3.9128,10.4785,-5.605,0.7369,0,217.1999,-3.5412,-1.4033,-7.4348,40.5246,0.0002,16.0835,0.0622,2.4368,0.1846,1.9284,16.9902,-3.1623,211.5015,0.3547
-CH2-n-Bu,CCCCCC1OC1,25.47,-0.0573,0.6729,0.0103,0.0034,0.0091,35.6709,0.3506,-0.0028,1.7407,4.7582,0,1.702,5.9592,0,14.45,1.5987,13.9253,14.6451,-10.6336,4.0115,8.8827,-6.2954,1.8227,0,318.4474,-2.5258,-0.7127,-6.7239,86.4333,0.0002,15.1781,0.0659,1.2937,0.0552,2.9315,13.5127,-2.7061,215.2396,1.9655
-CH2-Phe,C1(CC2=CC=CC=C2)OC1,26.58,-0.0563,0.6659,0.017,0.0349,0.0469,32.8896,0.365,-0.0026,1.7378,4.7428,0,1.702,5.9477,0.0017,15.0235,1.6013,13.9275,11.3952,-9.72,1.6751,8.6438,-1.7474,1.6656,0,319.6405,-2.8758,-0.67,-8.4802,102.4596,0.0357,10.3912,0.0962,3.4481,0.5724,1.4218,13.7036,2.1464,109.1815,1.6279
-CH2-OH,OCC1OC1,24.26,-0.0564,0.6642,0.0231,0.0124,0.0226,33.131,0.3581,-0.0021,1.7436,4.7703,0,1.702,5.9522,0,13.6696,1.6068,13.9355,15.186,-10.6753,4.5107,9.8527,-5.9941,1.5755,0,219.9034,-6.0611,-3.7238,-7.0214,44.5397,0.0002,15.8469,0.0631,1.9293,0.1176,2.2835,16.3296,-3.5845,211.9307,-0.6225
-PhePhe,C1(C2(C3=CC=CC=C3)OC2)=CC=CC=C1,31.94,-0.0502,0.6418,0.0238,0.0325,0.0443,22.8591,0.4712,-0.002,1.741,4.742,0,1.702,5.962,0.003,18.6022,1.6116,13.9338,10.9003,-9.8318,1.0685,8.2446,-0.7122,1.5723,0,396.7322,-3.5107,-0.6595,-8.6296,153.4243,0.073,8.9568,0.1116,3.7662,0.7918,1.2418,12.6632,4.4427,102.2531,2.9604
-MeMe(cis),C[C@H]1O[C@H]1C,27.78,-0.065,0.6441,0.015,0.005,0.0148,34.3387,0.3885,-0.003,1.743,4.764,0,1.701,5.985,0,14.2477,1.5959,13.9202,15.2751,-10.6264,4.6487,9.5798,-6.3841,1.8714,0,232.3693,-2.8476,-0.8004,-6.6453,51.3559,0.0001,15.9639,0.0626,1.5979,0.08,2.5555,15.5449,-3.7429,213.7729,0.7936
-MeMe(trans),C[C@H]1O[C@@H]1C,27.29,-0.0672,0.6477,0.0154,0.0078,0.015,33.2587,0.3915,-0.002,1.743,4.763,0,1.701,5.987,0,14.7647,1.599,13.9288,15.7769,-10.6547,5.1222,9.6593,-6.4014,1.8795,0,237.2794,-2.8362,-0.8479,-6.638,51.3253,0.0001,16.0607,0.0623,1.629,0.0826,2.5208,15.5865,-3.7294,216.076,0.7936
-PhePhe(cis),[C@H]1(C2=CC=CC=C2)O[C@H]1C3=CC=CC=C3,29.35,-0.043,0.6251,0.0296,0.0288,0.0402,25.759,0.4622,-0.002,1.738,4.744,0,1.702,5.938,0.0022,17.1309,1.5981,13.8906,10.8896,-9.5011,1.3885,8.1881,-0.803,1.6476,0,386.7715,-2.9385,-0.6219,-8.5412,153.4697,0.0731,8.9911,0.1112,3.6926,0.7583,1.274,12.7306,4.3235,102.3438,3.4992
-Cycle,C12OC1CCCC2,29.12,-0.0611,0.649,0.0132,0.0069,0.012,31.0882,0.4127,-0.002,1.742,4.766,0,1.702,5.978,0,15.4057,1.5987,13.9079,14.5278,-10.6353,3.8925,9.2472,-6.2229,1.794,0,258.3025,-2.4645,-0.6216,-6.6218,69.6018,0.0002,15.4701,0.0646,1.5122,0.0739,2.6728,14.7106,-3.2492,212.1571,1.3278
-Glyc,CC(C(OCC1OC1)=O)=C,21.4,-0.0567,0.6591,0.032,0.0692,0.0835,36.6458,0.3498,-0.003,1.7399,4.7535,0,1.702,5.9303,0.0056,14.1495,1.6065,13.9264,11.1225,-10.5237,0.5988,9.0746,-0.6417,2.829,0,326.9775,-6.2118,-1.731,-9.4774,92.0251,0.0712,9.7163,0.1029,4.2164,0.9149,1.1,13.8976,2.5064,92.7073,0.5045
diff --git a/databases/Regression/A_predict_G-Exp.csv b/databases/Regression/A_predict_G-Exp.csv
deleted file mode 100644
index 4b94b34..0000000
--- a/databases/Regression/A_predict_G-Exp.csv
+++ /dev/null
@@ -1,19 +0,0 @@
-ligand,G_Exp,E_HOMO,V_Bur,dist
-TPMANMe2,10,-0.45,-1.19,-0.72
-TPMA*3,12.1,-0.62,-0.96,-0.74
-TPMA*2,13.4,-0.94,-1.01,-0.69
-Cyclam-B,13.6,1.69,0.32,-0.41
-TPMA*1,13.7,-1.26,-1.08,-0.65
-Me6TREN,13.8,-0.37,-0.01,-0.66
-TPMA,15.0,-1.60,-1.15,-0.66
-BPED,16.6,-0.88,-0.70,1.45
-PMDTA,16.9,-0.84,-0.86,1.50
-Me4Cyclam,17.7,1.24,0.67,0.33
-N[2_2_2],18.6,-0.04,-0.03,1.91
-BPMPA,18.8,-2.20,-1.45,1.30
-bpy,19.1,-2.04,-1.26,0.57
-Et6TREN,19.3,-0.33,1.89,-0.44
-TPMAPh,19.4,-1.45,0.34,-0.07
-TMEDA,20.0,-0.56,0.29,1.40
-N[3_2_3],20.6,0.14,0.94,1.25
-N[2_3_2],21.5,0.48,0.46,1.39
diff --git a/databases/Regression/B_predict_ddG.csv b/databases/Regression/B_predict_ddG.csv
deleted file mode 100644
index 24f37bf..0000000
--- a/databases/Regression/B_predict_ddG.csv
+++ /dev/null
@@ -1,20 +0,0 @@
-Label,N%VBp,N%VBd,NqC-B,NνC-B,NddG≠
-4-CF3Ph,-0.7700,-0.7880,-0.6412,0.0223,-0.843
-3-FPh,-0.6980,-0.4860,-0.6412,0.2925,-0.843
-4-FPh,-0.7620,-0.7880,0.2137,-0.6404,-0.775
-3-5-FPh,-0.6340,-0.1830,-1.2824,0.8384,-0.755
-4-MePh,-0.7730,-0.8110,0.2137,-0.9171,-0.594
-3-MePh,-0.6150,-0.2500,-0.2137,-0.7355,-0.541
-2-FPh,-0.2390,-0.7770,1.2824,0.4723,-0.521
-4-OMePh,-0.7700,-0.7880,0.6412,-0.8484,-0.438
-Ph,-0.7660,-0.8000,0.0000,-0.2479,-0.316
-3-CF3Ph,-0.4350,0.2510,-0.4275,1.0530,-0.311
-3-5-MeOPh,-0.5550,-0.0070,-1.0687,-0.1726,-0.247
-2-MePh,0.3930,-0.6730,0.0000,-1.4321,-0.247
-2-CF3Ph,1.6240,0.3670,-1.0687,1.7289,-0.247
-3-OMePh,-0.6570,-0.4030,1.2824,-0.2262,-0.046
-2-OMePh,1.0330,0.1570,0.8550,-0.8795,0.345
-3-5-CF3Ph,0.0620,1.6040,-0.6412,1.5858,0.601
-C6F5,0.3780,-0.1720,1.7099,1.6950,1.013
-9-Anth,2.2290,2.5240,-1.7099,-1.4113,1.655
-2-6-OMePh,1.9550,2.0230,1.4962,-0.1773,3.110
diff --git a/databases/Regression/C_predict_ee.csv b/databases/Regression/C_predict_ee.csv
deleted file mode 100644
index 17d3e29..0000000
--- a/databases/Regression/C_predict_ee.csv
+++ /dev/null
@@ -1,369 +0,0 @@
-Name,BL32-1,BL1-6,BL6-34,BL5-12,BL12-11,BL33-11,BL11-16,BL16-31,BL6-5,BA32-1-6,BA1-6-34,BA1-6-5,BA6-5-12,BA5-12-11,BA12-11-33,BA5-6-34,BA33-11-16,BA11-16-31,BA12-11-16,DA32-1-6-34,DA32-1-6-5,DA1-6-5-12,DA5-12-11-33,DA12-11-16-31,DA33-11-16-31,DA6-5-12-11,NB32-34,NB33-31,NB1-34,NB33-16,NMR 32,NMR1,NMR6,NMR34,NMR33,NMR11,NMR12,NMR5,NMR16,NMR31,q32,q1,q6,q34,q33,q11,q12,q5,q16,q31,HOMO,LUMO,VF5-12,VF6-34,VF11-33,VF1-32,VF16-31,VI5-12,VI6-34,VI11-33,VI1-32,VI16-31,L1R1,B1R1,B5R1,L1R2,B1R2,B5R2,L1R3,B1R3,B5R3,L1R4,B1R4,B5R4,Area, Vol,PSA, Ovality,MW,dipolemoment,RCx,RCy,RCz,BL12-16S,NMR12-S,NMR16-S,q12-S,q16-S,HOMO-S,LUMO-S,VF12-16S,VI12-16S,Area-S, Vol-S,PSA-S, Ovality-S,MW-S,dipolemoment-S,RCx-S,RCy-S,RCz-S,%ee
-R118,1.09,1.41,1.38,1.49,1.38,1.37,1.42,1.09,1.38,118.45,117.87,122.52,118.43,118.8,120.28,119.59,117.87,118.2,122.25,0.19,178.59,178.41,0.2,178.33,0.56,52.47,2.59,2.58,2.39,2.38,23.33,62.19,35.26,147.21,170.01,34.27,59.11,58.82,60.54,23.26,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.08,-0.28,0.27,-0.25,-0.02,1525.15,1254.64,1254.64,3244.72,3233.94,100.47,141.97,141.97,3.54,3.85,2,1,1,7.84,1.45,3.87,4.55,1.35,6.76,2,1,1,377.23,386.01,15.78,1.47,385.4,2.93,0.25,0.15,0.11,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,0
-R110,1.09,1.41,1.38,1.49,1.38,1.37,1.41,1.09,1.38,118.48,117.78,122.54,118.5,118.65,120.16,119.65,117.78,118.28,122.33,0.3,178.6,178.54,0.5,178.49,0.64,52.7,2.59,2.58,2.39,2.38,23.31,61.96,35.28,144.98,171.09,34.37,59.61,58.63,61.01,23.33,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1525.7,1384.93,1384.93,3229.56,3224.53,97.82,171.4,171.4,4.78,5.87,2,1,1,7.17,1.96,3.87,5.39,1.35,6.38,2,1,1,392.51,397.44,15.44,1.5,387.42,2.49,0.24,0.15,0.11,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,1
-R134,1.09,1.41,1.38,1.49,1.38,1.37,1.42,1.09,1.38,118.39,117.82,122.55,118.62,119.08,120.68,119.62,117.82,118.14,122.13,0.06,178.8,178.33,0.62,177.55,0.22,52.28,2.59,2.57,2.39,2.38,23.34,62.07,35.57,146.05,167.21,33.81,60.05,58.99,60.5,23.25,0.27,-0.28,0.32,-0.83,-0.83,0.33,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1521.67,1252.37,1252.37,3235.76,3237.19,99.89,154.52,154.52,4.27,4.58,2,1,1,8.84,1.47,3.89,4.93,1.35,7.63,2,1,1,408.26,420.03,15.68,1.51,413.46,2.65,0.24,0.11,0.09,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,1
-R126,1.09,1.41,1.38,1.49,1.38,1.37,1.41,1.09,1.38,118.46,117.75,122.5,118.43,118.61,120.13,119.72,117.75,118.3,122.34,0.49,178.65,178.46,0.38,178.49,0.71,52.56,2.59,2.58,2.39,2.39,23.31,61.99,35.48,140.79,169.69,34.53,59.37,58.69,60.91,23.32,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1525.5,1385.31,1385.31,3225.62,3224.92,99.41,192.88,192.88,5.62,6.31,2,1,1,7.72,2,3.86,4.58,1.35,7.56,2,1,1,392.45,402.63,15.53,1.49,399.43,2.62,0.24,0.13,0.1,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,3
-R102,1.09,1.41,1.38,1.49,1.38,1.37,1.41,1.09,1.38,118.47,117.77,122.55,118.5,118.63,120.18,119.65,117.77,118.3,122.3,0.64,178.79,178.7,0.71,178.28,0.65,52.59,2.59,2.58,2.39,2.39,23.35,62.15,35.66,140.62,171.02,34.78,59.36,58.71,60.88,23.38,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1523.48,1386.47,1386.47,3224.64,3230.77,95.25,157.78,157.78,5.26,8.49,2,1,1,6.57,1.35,3.87,4.58,1.35,5.49,2,1,1,354.56,360.63,15.63,1.45,359.37,2.33,0.26,0.2,0.13,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,6
-R158,1.09,1.41,1.38,1.49,1.38,1.38,1.41,1.09,1.38,118.52,117.94,122.49,118.43,118.56,120.05,119.55,117.94,118.36,122.34,0.22,178.66,178.87,0.51,178.71,0.63,52.79,2.59,2.58,2.39,2.39,23.34,62.04,35.74,141.47,172.69,34.82,59.31,58.56,61.09,23.28,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1526.26,1384.46,1384.46,3232.51,3223.89,97.91,163.72,163.72,6.73,5.36,2,1,1,9.98,2.57,3.87,5.29,1.35,9.75,2,1,1,434.28,449.7,15.51,1.53,447.47,2.21,0.23,0.08,0.07,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,12
-R150,1.09,1.41,1.38,1.49,1.38,1.38,1.41,1.09,1.38,118.5,117.86,122.5,118.55,118.62,120.11,119.62,117.86,118.34,122.34,0.3,178.66,178.73,0.87,178.3,0.59,52.85,2.59,2.58,2.39,2.39,23.32,62.09,35.87,141.95,172.27,34.95,59.14,58.58,60.9,23.33,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1526.07,1384.71,1384.71,3228.01,3224.58,102.04,176.82,176.82,7.88,3.18,2,1,1,11.65,2.09,5.32,4.58,1.35,11.78,2,1,1,466.57,480.84,17.67,1.57,476.52,1.18,0.21,0.06,0.05,1.34,66.4,50.62,-0.25,0.14,-0.26,0.01,1756.08,12.36,241.02,218.75,22.35,1.37,189.26,4.71,0.85,0.48,0.33,17
-R236,1.09,1.42,1.37,1.49,1.38,1.38,1.42,1.09,1.38,119.35,120.41,121.42,119.19,119.94,119.46,118.07,118.8,118.5,121.74,4.29,179.66,178.44,2.86,179.67,1.01,100.3,2.66,2.61,2.42,2.4,23.13,62.16,30.99,221.75,227.09,28.06,57.28,59.07,52.11,23.39,0.27,-0.3,0.34,-0.82,-0.83,0.33,-0.08,-0.09,-0.08,0.27,-0.25,-0.01,1099.35,1275.05,1262.78,3219.89,3217.55,56.99,250.5,297.02,19.48,5.05,2,1,1,5.64,1.35,5.5,5.64,1.35,5.5,2,1,1,533.67,545.43,11.14,1.65,514.59,2.77,0.12,0.1,0.09,1.33,61.66,47.91,-0.38,0,-0.31,-0.01,1738.29,229.01,150.24,125.17,46.99,1.24,129.12,10.36,3.09,1.18,0.88,21
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-R282,1.49,1.43,1.38,1.49,1.38,1.37,1.43,1.49,1.38,121.56,119.48,121.56,120.98,120.03,122.67,118.96,116.11,121.97,121.14,3.49,176.17,175.1,8.46,177.17,5.91,73.91,2.89,2.83,2.43,2.38,44.48,43.48,30.97,228.77,227.93,36.38,59.86,58.22,44.65,44.08,-0.06,-0.08,0.36,-0.81,-0.81,0.36,-0.09,-0.08,-0.07,-0.05,-0.25,-0.02,1050.05,1269.46,1269.46,1211.73,1211.73,61.95,241.46,241.46,98.16,98.16,6.33,1.62,4.37,7.48,1.52,6.53,7.48,1.52,6.53,6.33,1.62,4.37,823.83,917.16,6.67,1.8,862.99,1.12,0.05,0.04,0.03,1.36,85.16,30.23,-0.42,0.25,-0.28,-0.03,1695,777.04,269.82,247.1,42.21,1.42,233.27,4.5,0.78,0.27,0.21,99
-R284,1.09,1.41,1.38,1.49,1.38,1.37,1.41,1.09,1.38,118.46,117.75,122.5,118.43,118.61,120.13,119.72,117.75,118.3,122.34,0.49,178.65,178.46,0.38,178.49,0.71,52.56,2.59,2.58,2.39,2.39,23.31,61.99,35.48,140.79,169.69,34.53,59.37,58.69,60.91,23.32,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1525.5,1385.31,1385.31,3225.62,3224.92,99.41,192.88,192.88,5.62,6.31,2,1,1,7.72,2,3.86,4.58,1.35,7.56,2,1,1,392.45,402.63,15.53,1.49,399.43,2.62,0.24,0.13,0.1,1.34,87.83,44.15,-0.49,0.14,-0.27,0,1734.31,52.87,218.94,196.14,21.97,1.34,195.65,3.63,2.11,0.28,0.25,99
-R357,1.4,1.43,1.86,1.5,1.4,1.86,1.42,1.4,1.39,118.72,115.59,116.88,121.5,120.04,115.86,126.92,127.06,120.88,117.03,0.95,172.66,169.26,0.31,171.34,6.12,76.2,2.94,3.27,2.79,2.94,90.73,35.54,46.14,375.83,389.03,45.16,37.47,40.28,32.59,71.7,-0.56,0.29,-0.35,0.9,0.91,-0.36,-0.01,-0.03,0.3,-0.56,-0.25,-0.03,1095.76,1171.49,1164.96,1236.8,1257.87,6.03,320.99,144.9,204.5,131.21,6.23,1.69,4.25,7.12,2.38,5.84,7.12,2.38,5.84,6.23,1.69,4.25,782.75,861.63,33.9,1.79,822.92,4.19,0.06,0.04,0.04,1.33,61.66,47.91,-0.38,0,-0.31,-0.01,1738.29,229.01,150.24,125.17,46.99,1.24,129.12,10.36,3.09,1.18,0.88,99
-R358,1.09,1.41,1.38,1.49,1.38,1.38,1.41,1.09,1.38,118.48,117.73,122.55,118.43,118.64,120.11,119.69,117.73,118.34,122.4,0.61,178.71,178.42,0.45,178.42,0.82,52.55,2.59,2.58,2.39,2.39,23.33,62.15,35.73,141.85,170.07,34.82,59.34,58.8,60.99,23.32,0.27,-0.28,0.32,-0.83,-0.83,0.32,-0.08,-0.09,-0.28,0.27,-0.25,-0.02,1524.66,1385.09,1385.09,3224.15,3227.2,96.85,174.22,174.22,4.58,3.67,2,1,1,7.74,2.01,3.86,4.57,1.35,6.83,2,1,1,384.37,393.64,23.33,1.48,401.4,1.02,0.24,0.13,0.1,1.34,88.87,43.1,-0.5,0.15,-0.27,0.01,1734.2,49.45,203.32,182.53,21.95,1.31,161.2,5.15,2.29,0.5,0.43,99
-R363,1.49,1.43,1.38,1.49,1.38,1.37,1.43,1.49,1.38,121.56,119.48,121.56,120.98,120.03,122.67,118.96,116.11,121.97,121.14,3.49,176.17,175.1,8.46,177.17,5.91,73.91,2.89,2.83,2.43,2.38,44.48,43.48,30.97,228.77,227.93,36.38,59.86,58.22,44.65,44.08,-0.06,-0.08,0.36,-0.81,-0.81,0.36,-0.09,-0.08,-0.07,-0.05,-0.25,-0.02,1050.05,1269.46,1269.46,1211.73,1211.73,61.95,241.46,241.46,98.16,98.16,6.33,1.62,4.37,7.48,1.52,6.53,7.48,1.52,6.53,6.33,1.62,4.37,823.83,917.16,6.67,1.8,862.99,1.12,0.05,0.04,0.03,1.36,84.48,30.2,-0.41,0.25,-0.28,-0.03,1698.97,667.01,250.02,228.92,42.25,1.38,219.24,3.83,0.81,0.35,0.26,99
-R368,1.89,1.42,1.39,1.49,1.38,1.39,1.42,1.89,1.38,121.47,116.67,124.23,120.61,120.76,118.79,118.9,116.84,121.35,126.32,5.21,169.6,169.69,2.54,168.55,6.88,55.11,3.06,3.06,2.39,2.39,400.09,53.2,35.15,172.22,168.95,32.68,61.85,62.51,55.18,402.59,1.89,-0.55,0.34,-0.83,-0.83,0.34,-0.08,-0.08,-0.55,1.89,-0.26,-0.02,1500.07,1277.65,1277.65,787.23,787.23,52.93,94.94,94.94,28.57,28.57,6.38,4.21,6.49,5.23,1.35,3.89,4.92,1.35,3.98,6.38,4.21,6.49,822.06,885.7,40.55,1.84,865.09,3.54,0.06,0.03,0.03,1.28,6.83,-104.72,0.28,-0.63,-0.28,0,1746.85,171.21,232.79,217.66,37.49,1.33,215.23,2.27,1.1,0.3,0.26,99
-R5,1.09,1.41,1.38,1.49,1.38,1.38,1.41,1.08,1.38,118.56,118.02,122.68,118.87,119.22,119.89,119.29,117.31,118.48,122.79,0.01,178.67,178.06,0.57,178.67,0.11,53.4,2.59,2.58,2.4,2.39,23.26,62.43,37.75,161.04,140.74,36.19,58.47,8.41,60.11,23.17,0.28,-0.28,0.31,-0.84,-0.83,0.32,-0.08,-0.08,-0.28,0.28,-0.25,-0.02,1524.23,1250.49,1278.61,3226.68,3228.64,88.55,138.35,239.02,2.95,7.76,2,1,1,4,1.35,9.44,10.39,1.7,3.96,2,1,1,428.1,439.74,19.96,1.53,436.45,2.9,0.24,0.09,0.07,1.33,49.8,52.44,-0.15,-0.36,-0.33,0,1749.08,25.91,191.37,161.86,39.51,1.33,158.15,1.4,3.49,0.46,0.42,99.2
-R196,1.09,1.43,1.85,1.5,1.39,1.86,1.42,1.09,1.39,119.36,116.94,118.88,121.55,119.99,117.77,123,122.69,119.53,119.51,8.89,176.85,173.43,2.8,179.24,2.76,79.95,2.89,3.03,2.8,2.89,23,53.96,41.44,366.24,383.3,39.66,37.48,42.35,55.16,23.88,0.27,-0.25,-0.33,0.9,0.91,-0.33,-0.02,-0.04,-0.25,0.27,-0.25,-0.02,1228.24,1197.77,1173.17,3218.98,3224.16,0.86,1.58,1.38,2.12,7.92,2,1,1,7.12,2.38,5.84,7.12,2.38,5.84,2,1,1,597.86,662.41,0,1.63,622.69,3.05,0.09,0.06,0.06,1.35,46.92,64.12,0.17,-0.23,-0.25,-0.02,1747.22,30.88,406.3,397.05,41.1,1.56,383.44,4.66,0.35,0.08,0.07,99.5
-R198,1.09,1.43,1.85,1.5,1.39,1.86,1.42,1.09,1.39,119.36,116.94,118.88,121.55,119.99,117.77,123,122.69,119.53,119.51,8.89,176.85,173.43,2.8,179.24,2.76,79.95,2.89,3.03,2.8,2.89,23,53.96,41.44,366.24,383.3,39.66,37.48,42.35,55.16,23.88,0.27,-0.25,-0.33,0.9,0.91,-0.33,-0.02,-0.04,-0.25,0.27,-0.25,-0.02,1228.24,1197.77,1173.17,3218.98,3224.16,0.86,1.58,1.38,2.12,7.92,2,1,1,7.12,2.38,5.84,7.12,2.38,5.84,2,1,1,597.86,662.41,0,1.63,622.69,3.05,0.09,0.06,0.06,1.35,50.25,71.16,0.18,-0.25,-0.25,-0.02,1734.46,208.91,390.77,379.33,41.58,1.54,369.42,4.84,0.38,0.08,0.07,99.5
-R36,1.09,1.41,1.38,1.49,1.38,1.38,1.41,1.09,1.38,118.41,116.44,122.46,120.07,119.36,118.82,120.98,118.25,118.56,122.93,0.01,175.98,171.73,0.4,178.82,0.29,53.94,2.56,2.6,2.38,2.4,24.17,60.41,37.27,156.22,145.93,38.48,58.37,0.91,62.23,23.19,0.27,-0.27,0.33,-0.84,-0.83,0.31,-0.08,-0.08,-0.28,0.28,-0.25,-0.02,1522.83,1243.98,1277.75,3226.17,3229.65,87.56,25.47,159.85,6.24,3.46,2,1,1,7.43,1.35,7.03,5.43,1.35,6.27,2,1,1,416.63,438.08,21.3,1.49,436.45,2.07,0.22,0.12,0.09,1.33,49.8,52.44,-0.15,-0.36,-0.33,0,1749.08,25.91,191.37,161.86,39.51,1.33,158.15,1.4,3.49,0.46,0.42,99.6
-R218,1.49,1.43,1.38,1.49,1.38,1.36,1.44,1.49,1.38,120.02,118.38,121.94,120.1,120.23,123.64,119.54,114.79,122.14,121.49,6.16,178.26,175.58,5.46,173.14,9.92,79.75,2.83,2.81,2.41,2.36,43.03,42.76,29.13,235.07,222.47,35.5,62.22,57.72,48.74,44,-0.06,-0.08,0.37,-0.81,-0.81,0.37,-0.1,-0.08,-0.07,-0.06,-0.25,-0.01,1113.68,1285,1285,1337.08,1337.08,3.74,98.12,98.12,17.66,17.66,6.36,1.5,3.15,7.48,1.52,6.53,7.48,1.52,6.53,6.36,1.5,3.15,762.46,845.38,6.56,1.76,806.88,1.18,0.06,0.04,0.04,1.33,86.86,47.29,-0.47,0.05,-0.29,0.02,1753.9,139.7,172.01,145.99,44.2,1.28,143.14,6.34,2.04,1.01,0.92,99.9
diff --git a/databases/Regression/C_predict_selectivity.csv b/databases/Regression/C_predict_selectivity.csv
deleted file mode 100644
index a3a3625..0000000
--- a/databases/Regression/C_predict_selectivity.csv
+++ /dev/null
@@ -1,22 +0,0 @@
-Label,N%VBp,N%VBd,Nσyy,Nselectivity
-Ru-11,0.9221,0.8299,1.0951,-1.040
-Ru-5,1.0331,0.8529,0.6876,-1.040
-Ru-2,1.0291,0.8589,0.8329,-1.040
-Ru-13,0.3410,1.2828,1.2236,-0.997
-Ru-1,1.0231,0.8709,0.8171,-0.997
-Ru-14,-0.0751,-0.0190,0.5261,-0.867
-Ru-4,1.0471,0.8529,0.7448,-0.824
-Ru-8,1.0211,0.8649,0.8168,-0.522
-Ru-3,1.0151,0.8649,0.8150,-0.479
-Ru-6,0.7611,0.6629,-0.1341,-0.393
-Ru-10,0.1790,-0.2160,-0.4930,-0.349
-Ru-12,-0.3011,-0.4450,0.9967,-0.306
-Ru-15,0.3410,0.7199,0.5235,-0.177
-Ru-7,-0.0080,-0.0190,-0.8651,0.255
-Ru-9,-0.0201,0.1829,0.3407,0.384
-Ru-16,-1.3202,-1.5019,-1.4307,0.859
-Ru-21,-1.6493,-1.0050,-0.8253,1.248
-Ru-20,-1.6983,-1.9379,-1.0911,1.463
-Ru-17,-1.3182,-1.4629,-1.5005,1.463
-Ru-18,-1.3672,-1.5179,-1.5438,1.636
-Ru-19,-0.9552,-0.7190,-1.5363,1.722
diff --git a/databases/Regression/DFT_predict_ddG.csv b/databases/Regression/DFT_predict_ddG.csv
deleted file mode 100644
index 430091c..0000000
--- a/databases/Regression/DFT_predict_ddG.csv
+++ /dev/null
@@ -1,17 +0,0 @@
-benzaldehyde,B5,L,d-y(μL),∆∆G‡
-3-F,3.72,6.34,-1.88,2.27
-3-Cl,4.37,6.34,-1.82,2.13
-3-Br,4.65,6.34,-1.79,1.85
-3-I,5.06,6.42,-1.91,1.60
-3-COOMe,5.30,8.66,-3.85,1.63
-3-CF3,4.81,7.16,-1.27,1.22
-3-NO2,4.91,7.11,-0.23,1.13
-4-F,3.23,7.03,-1.32,2.27
-4-Cl,3.23,7.74,-1.19,2.27
-4-Br,3.23,8.05,-1.12,2.44
-4-I,3.24,8.39,-1.34,2.27
-4-COOMe,3.61,9.26,-2.00,2.08
-4-CF3,3.23,7.75,0.18,2.13
-4-CN,3.23,8.43,1.96,1.55
-"3,5-Cl",4.56,6.34,-0.96,1.51
-"3,5-Br",4.85,6.34,-0.93,1.26
diff --git a/databases/Regression/D_predict_ddG.csv b/databases/Regression/D_predict_ddG.csv
deleted file mode 100644
index 5e3227d..0000000
--- a/databases/Regression/D_predict_ddG.csv
+++ /dev/null
@@ -1,22 +0,0 @@
-Label,N%VBp,N%VBd,NνsCO,NνaCO,N103Rh,NddG≠
-Rh19,-2.0680,-1.4670,0.9258,1.0760,-0.2109,-2.162
-Rh21,-2.6580,-1.5670,1.0270,1.5520,-1.1030,-1.935
-Rh18,-1.3760,-1.1210,0.2170,0.1246,0.1079,-1.626
-Rh17,0.7140,1.7490,0.4195,-0.8272,-0.6169,-0.754
-Rh14,-1.1220,-1.7120,0.2170,0.2436,0.5520,-0.653
-Rh15,0.5010,0.8920,-0.7956,-0.5892,0.7233,-0.582
-Rh20,-0.1480,0.9330,-0.0868,0.2436,-0.4230,-0.031
-Rh10,0.2020,-0.3440,1.9380,2.0280,0.2479,0.002
-Rh04,-0.1160,-0.3230,-0.7956,-0.7082,0.8624,0.033
-Rh01,-0.4320,-1.3600,-0.9981,-0.8272,0.7254,0.142
-Rh06,0.3060,-0.0980,-0.8969,-0.7082,0.5428,0.267
-Rh05,0.3040,-0.0980,-0.5931,-0.4702,0.5687,0.298
-Rh07,0.4840,0.4070,0.3182,0.3626,0.6777,0.309
-Rh02,0.3490,-0.2370,-0.9981,-0.8272,0.6006,0.403
-Rh03,0.3700,-0.0920,-0.9981,-0.8272,0.6661,0.428
-Rh09,0.8280,0.6260,-0.4918,-0.4702,0.1975,0.430
-Rh08,0.6370,0.1880,-0.5931,-0.8272,-0.0685,0.457
-Rh11,0.6780,0.3420,-0.7956,-0.7082,0.8290,0.770
-Rh13,1.0340,1.1840,2.6470,2.5040,-1.5220,1.217
-Rh22,0.6180,0.9660,0.5208,-0.2323,-3.3290,1.340
-Rh12,0.894,1.131,-0.1881,-0.1133,-0.0289,1.649
diff --git a/databases/Regression/D_predict_integral.csv b/databases/Regression/D_predict_integral.csv
deleted file mode 100644
index e681664..0000000
--- a/databases/Regression/D_predict_integral.csv
+++ /dev/null
@@ -1,1174 +0,0 @@
-ID,Spectral_Integral,CN_IP,CN_EA,NN_IP,NN_EA,CN_HOMO,CN_LUMO,NN_HOMO,NN_LUMO,lCN_C_mull,lCN_N_mull,lNN_N1_mull,lNN_N2_mull
-CN1_NN20,611504.6017,8.4427,0.1687,7.981,0.8474,-2.8907,-2.3902,-3.947,-3.8515,-0.05627,-0.33488,-0.30166,-0.30171
-CN1_NN21,8869.459153,8.4427,0.1687,7.8492,1.5286,-2.8907,-2.3902,-4.655,-4.0396,-0.05627,-0.33488,-0.31417,-0.31568
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diff --git a/databases/Regression/D_predict_integral_External-test.csv b/databases/Regression/D_predict_integral_External-test.csv
deleted file mode 100644
index 027c898..0000000
--- a/databases/Regression/D_predict_integral_External-test.csv
+++ /dev/null
@@ -1,208 +0,0 @@
-ID,Spectral_Integral,CN_IP,CN_EA,NN_IP,NN_EA,CN_HOMO,CN_LUMO,NN_HOMO,NN_LUMO,lCN_C_mull,lCN_N_mull,lNN_N1_mull,lNN_N2_mull
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diff --git a/databases/Regression/Database_original_predict_ddg.csv b/databases/Regression/Database_original_predict_ddg.csv
deleted file mode 100644
index 809f9ca..0000000
--- a/databases/Regression/Database_original_predict_ddg.csv
+++ /dev/null
@@ -1,154 +0,0 @@
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diff --git a/databases/Regression/Database_original_predict_ddg_test.csv b/databases/Regression/Database_original_predict_ddg_test.csv
deleted file mode 100644
index 0a0e486..0000000
--- a/databases/Regression/Database_original_predict_ddg_test.csv
+++ /dev/null
@@ -1,18 +0,0 @@
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diff --git a/databases/Regression/E_predict_barrier.csv b/databases/Regression/E_predict_barrier.csv
deleted file mode 100644
index 55cba42..0000000
--- a/databases/Regression/E_predict_barrier.csv
+++ /dev/null
@@ -1,1948 +0,0 @@
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-ir_tbp_1_dft-pet3_1_dft-asme3_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,4851,3311,3003,924,0,0,0,0,1,4,7,19,12,0,0,0,0,16,44,104,124,48,0,0,0,0,1.988,5.02,7.177,10.674,5.245,0,0,0,0,4.84,23.98,40.348,95.04,58.08,0,0,0,0,0,245,496,1424,912,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,45,36,0,0,0,0,0,2.08,4.78,19.22,13.2,0,0,0,0,0,-2.1,-2.94,-1.4,0,0,0,0,0,7796,12138,11248,10746,7182,3576,1548,468,54,43,84,160,212,312,336,360,288,54,244,616,896,1172,1344,1344,990,396,54,13.835,37.429,59.099,77.414,88.099,80.291,62.104,32.364,5.189,241.678,487.784,877.049,1216.781,1830.468,1952.703,1919.619,1421.64,261.36,13.4
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_bromide_1_smi1_1_s_1,5929,5390,2464,3696,1309,0,0,0,0,1,5,5,13,17,0,0,0,0,25,60,90,160,85,0,0,0,0,1.988,6.19,5.09,9.828,7.431,0,0,0,0,4.84,30.118,30.206,68.31,82.28,0,0,0,0,0,315,353,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,33,68,0,0,0,0,0,2.66,3.44,11.36,18.7,0,0,0,0,0,-2.69,-2.73,-2.45,0,0,0,0,0,7996,12484,10132,12580,9698,3922,1764,816,144,41,84,156,202,282,328,228,216,144,246,638,924,1226,1346,1116,876,540,144,14.622,38.923,60.418,78.367,96.91,79.906,49.357,36.382,13.838,238.065,514.391,921.735,1194.636,1697.266,1932.964,1283.868,1137.84,696.96,7.3
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_chloride_1_smi1_1_s_1,5929,4004,2464,3696,1309,0,0,0,0,1,5,5,13,17,0,0,0,0,25,60,90,160,85,0,0,0,0,1.988,5.936,5.09,9.828,7.431,0,0,0,0,4.84,30.558,30.206,68.31,82.28,0,0,0,0,0,333,353,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,33,68,0,0,0,0,0,2.84,3.44,11.36,18.7,0,0,0,0,0,-2.89,-2.73,-2.45,0,0,0,0,0,7060,9712,8872,11428,7970,3310,1764,816,144,41,84,156,202,282,328,228,216,144,246,638,924,1226,1346,1116,876,540,144,14.222,38.415,59.27,77.067,94.401,78.008,49.357,36.382,13.838,239.289,515.271,926.027,1200.128,1709.686,1947.924,1283.868,1137.84,696.96,8.9
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-cch_1_smi1_1_s_1,5929,2541,3542,3773,1309,0,0,0,0,1,4,7,14,17,0,0,0,0,16,44,84,132,68,0,0,0,0,1.988,4.597,7.05,10.265,7.431,0,0,0,0,4.84,21.648,43.384,73.15,82.28,0,0,0,0,0,275,493,1029,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,23,51,0,0,0,0,0,2.38,4.87,12.46,18.7,0,0,0,0,0,-1.04,-4.32,-2.45,0,0,0,0,0,6844,6870,9838,11122,7192,4088,2336,850,144,43,86,156,206,284,358,322,250,144,242,614,902,1188,1378,1312,1042,574,144,14.344,37.254,58.453,78.116,93.726,90.019,68.329,39.649,13.838,247.148,521.676,900.357,1185.93,1672.286,2092.511,1868.54,1302.4,696.96,8.2
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-cn_1_smi1_1_s_1,5929,2541,3619,3696,1309,0,0,0,0,1,4,7,13,17,0,0,0,0,16,44,80,128,68,0,0,0,0,1.988,4.597,7.022,9.828,7.431,0,0,0,0,4.84,21.648,44.462,68.31,82.28,0,0,0,0,0,275,492,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,8,20,51,0,0,0,0,0,2.38,4.89,11.36,18.7,0,0,0,0,0,-1.04,-4.81,-2.45,0,0,0,0,0,6856,6870,9980,11022,7218,4104,2274,816,144,42,84,154,204,278,346,296,216,144,238,606,890,1162,1322,1210,944,540,144,14.219,36.773,57.944,77.14,91.987,87.093,63.797,36.382,13.838,245.047,512.955,891.293,1183.394,1657.037,2047.392,1768.572,1137.84,696.96,5.4
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-icn_1_smi1_1_s_1,5929,2618,3542,4312,1309,0,0,0,0,1,4,7,14,17,0,0,0,0,16,44,84,132,68,0,0,0,0,1.988,4.568,7.05,10.758,7.431,0,0,0,0,4.84,22.726,43.384,75.878,82.28,0,0,0,0,0,274,493,1022,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,23,51,0,0,0,0,0,2.4,4.87,12.11,18.7,0,0,0,0,0,-1.53,-4.32,-3.69,0,0,0,0,0,6920,7120,9992,12280,7666,4682,3008,1088,144,43,86,156,206,284,358,322,250,144,242,614,902,1188,1378,1312,1042,574,144,14.654,37.68,58.836,78.932,95.218,92.798,73.208,43.338,13.838,256.881,532.655,917.197,1208.212,1720.795,2171.745,1945.544,1395.152,696.96,13.2
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-itcn_1_smi1_1_s_1,5929,2618,3542,4928,1309,0,0,0,0,1,4,7,14,17,0,0,0,0,16,44,84,132,68,0,0,0,0,1.988,4.568,7.05,11.308,7.431,0,0,0,0,4.84,22.726,43.384,73.986,82.28,0,0,0,0,0,274,493,1014,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,23,51,0,0,0,0,0,2.4,4.87,11.72,18.7,0,0,0,0,0,-1.53,-4.32,-2.83,0,0,0,0,0,7112,7216,10104,13512,8098,5322,3776,1360,144,43,86,156,206,284,358,322,250,144,242,614,902,1188,1378,1312,1042,574,144,15.321,38.249,59.39,80.032,97.192,96.128,78.645,47.449,13.838,251.703,528.269,911.968,1204.428,1708.256,2142.212,1892.138,1330.824,696.96,14.5
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-no2_1_smi1_1_s_1,5929,3850,3080,3696,1309,0,0,0,0,1,6,6,13,17,0,0,0,0,36,96,114,192,102,0,0,0,0,1.988,6.43,6.021,9.828,7.431,0,0,0,0,4.84,37.862,37.774,68.31,82.28,0,0,0,0,0,412,422,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,17,46,85,0,0,0,0,0,3.9,4.19,11.36,18.7,0,0,0,0,0,-4.01,-3.97,-2.45,0,0,0,0,0,6948,9628,9948,12004,8290,4010,2036,816,144,43,90,166,222,318,388,262,216,144,270,730,1056,1462,1672,1316,910,540,144,14.557,41.276,63.391,84.65,104.045,90.898,56.314,36.382,13.838,262.212,571.709,1009.039,1392.156,2010.32,2409.884,1541.18,1137.84,696.96,9.7
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-oh_1_smi1_1_s_1,5929,2695,3157,3696,1309,0,0,0,0,1,4,7,13,17,0,0,0,0,16,44,80,128,68,0,0,0,0,1.988,4.498,6.458,9.828,7.431,0,0,0,0,4.84,23.606,42.614,68.31,82.28,0,0,0,0,0,273,498,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,8,20,51,0,0,0,0,0,2.45,5.29,11.36,18.7,0,0,0,0,0,-1.93,-3.97,-2.45,0,0,0,0,0,6836,7110,9164,10858,6930,3596,2070,816,144,42,84,154,204,278,346,296,216,144,238,606,890,1162,1322,1210,944,540,144,13.714,35.948,56.461,74.518,87.595,80.779,59.581,36.382,13.838,245.977,516.503,900.573,1201.709,1683.46,2061.8,1705.74,1137.84,696.96,16.8
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_dft-sh_1_smi1_1_s_1,5929,3311,3157,3696,1309,0,0,0,0,1,4,7,13,17,0,0,0,0,16,44,80,128,68,0,0,0,0,1.988,5.048,6.458,9.828,7.431,0,0,0,0,4.84,21.714,42.614,68.31,82.28,0,0,0,0,0,265,498,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,8,20,51,0,0,0,0,0,2.06,5.29,11.36,18.7,0,0,0,0,0,-1.07,-3.97,-2.45,0,0,0,0,0,7028,8358,9596,11498,7698,3868,2070,816,144,42,84,154,204,278,346,296,216,144,238,606,890,1162,1322,1210,944,540,144,14.38,37.289,58.435,77.849,93.031,84.89,59.581,36.382,13.838,240.799,508.935,888.035,1172.177,1630.054,1997.472,1705.74,1137.84,696.96,10.6
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-co_1_fluoride_1_smi1_1_s_1,5929,3388,2464,3696,1309,0,0,0,0,1,5,5,13,17,0,0,0,0,25,60,90,160,85,0,0,0,0,1.988,5.302,5.09,9.828,7.431,0,0,0,0,4.84,32.362,30.206,68.31,82.28,0,0,0,0,0,341,353,953,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,33,68,0,0,0,0,0,3.29,3.44,11.36,18.7,0,0,0,0,0,-3.71,-2.73,-2.45,0,0,0,0,0,6852,8480,8312,10916,7202,3038,1764,816,144,41,84,156,202,282,328,228,216,144,246,638,924,1226,1346,1116,876,540,144,13.507,37.146,56.399,73.818,88.128,73.265,49.357,36.382,13.838,245.143,518.879,943.624,1222.646,1760.608,2009.26,1283.868,1137.84,696.96,15.6
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-hicn_1_chloride_1_smi1_1_s_1,5929,3388,3003,3773,1309,0,0,0,0,1,4,6,14,17,0,0,0,0,16,40,80,132,68,0,0,0,0,1.988,5.006,6.091,10.265,7.431,0,0,0,0,4.84,22.99,36.894,73.15,82.28,0,0,0,0,0,264,423,1029,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,23,51,0,0,0,0,0,2.09,4.14,12.46,18.7,0,0,0,0,0,-1.65,-3.57,-2.45,0,0,0,0,0,7046,8482,9354,11602,7726,3774,2098,850,144,42,84,154,200,272,330,288,250,144,238,602,876,1130,1272,1212,1008,574,144,14.387,37.067,58.002,77.18,92.075,83.188,61.162,39.649,13.838,241.537,511.471,896.271,1163.378,1614.3,1939.808,1647.88,1302.4,696.96,7.4
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-hicn_1_dft-cn_1_smi1_1_s_1,5929,2541,3542,3773,1309,0,0,0,0,1,4,7,14,17,0,0,0,0,16,44,84,132,68,0,0,0,0,1.988,4.597,7.092,10.265,7.431,0,0,0,0,4.84,21.648,43.582,73.15,82.28,0,0,0,0,0,275,493,1029,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,7,23,51,0,0,0,0,0,2.38,4.84,12.46,18.7,0,0,0,0,0,-1.04,-4.41,-2.45,0,0,0,0,0,6842,6872,9838,11122,7194,4086,2336,850,144,43,86,156,206,284,358,322,250,144,242,614,902,1188,1378,1312,1042,574,144,14.383,37.286,58.537,78.267,93.987,90.469,68.645,39.649,13.838,247.295,524.291,900.753,1187.242,1675.697,2096.34,1875.272,1302.4,696.96,2.7
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-hicn_1_dft-icn_1_smi1_1_s_1,5929,2618,3465,4389,1309,0,0,0,0,1,4,7,15,17,0,0,0,0,16,44,88,136,68,0,0,0,0,1.988,4.568,7.12,11.195,7.431,0,0,0,0,4.84,22.726,42.504,80.718,82.28,0,0,0,0,0,274,494,1098,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,6,26,51,0,0,0,0,0,2.4,4.82,13.21,18.7,0,0,0,0,0,-1.53,-3.92,-3.69,0,0,0,0,0,6906,7122,9850,12378,7646,4646,3086,1122,144,44,88,158,208,290,370,350,284,144,246,622,914,1214,1436,1418,1142,608,144,14.819,38.193,59.43,80.057,97.208,96.251,78.466,46.605,13.838,259.129,543.991,926.657,1211.668,1742.003,2215.785,2067.38,1559.712,696.96,11.7
-ir_tbp_1_dft-pet3_1_dft-ime_1_dft-hicn_1_dft-itcn_1_smi1_1_s_1,5929,2618,3465,5005,1309,0,0,0,0,1,4,7,15,17,0,0,0,0,16,44,88,136,68,0,0,0,0,1.988,4.568,7.12,11.745,7.431,0,0,0,0,4.84,22.726,42.504,78.826,82.28,0,0,0,0,0,274,494,1090,1292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,6,26,51,0,0,0,0,0,2.4,4.82,12.82,18.7,0,0,0,0,0,-1.53,-3.92,-2.83,0,0,0,0,0,7098,7218,9962,13610,8078,5270,3870,1394,144,44,88,158,208,290,370,350,284,144,246,622,914,1214,1436,1418,1142,608,144,15.486,38.762,59.983,81.157,99.182,99.621,84.144,50.716,13.838,253.951,539.605,921.428,1207.884,1729.464,2186.94,2010.19,1495.384,696.96,10.7
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-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-co_1_dft-itcn_1_smi1_1_s_1,5929,4697,3850,4697,3234,1848,231,0,0,1,4,8,16,12,9,3,0,0,16,48,96,112,96,60,12,0,0,1.988,5.217,8.136,11.59,8.798,5.71,1.311,0,0,4.84,21.912,46.838,82.896,62.7,45.87,14.52,0,0,0,247,566,1171,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,36,24,21,9,0,0,0,1.94,5.51,14.34,10.68,8.64,3.3,0,0,0,-1.16,-3.69,-2.48,-2.1,-1.05,0,0,0,8464,13078,14026,16958,16614,14542,9846,5400,1944,53,110,186,266,362,404,498,516,312,296,766,1188,1538,1782,2096,2142,1530,636,21.154,53.913,84.755,113.746,137.615,157.576,160.427,120.94,56.435,307.838,660.261,1072.453,1542.635,2108.743,2469.914,2951.685,2873.952,1653.909,11.4
-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-co_1_dft-sh_1_smi1_1_s_1,5929,5390,3465,3465,3234,1848,231,0,0,1,4,8,15,12,9,3,0,0,16,48,92,108,96,60,12,0,0,1.988,5.696,7.544,10.11,8.798,5.71,1.311,0,0,4.84,20.9,46.068,77.22,62.7,45.87,14.52,0,0,0,238,571,1110,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,9,33,24,21,9,0,0,0,1.6,5.93,13.98,10.68,8.64,3.3,0,0,0,-0.7,-3.34,-2.1,-2.1,-1.05,0,0,0,8380,14220,14004,14746,15256,13440,8418,3870,1146,52,108,184,264,356,390,468,492,294,292,758,1176,1510,1718,1998,2040,1452,600,20.214,52.953,84.113,111.701,131.978,145.212,142.883,105.067,47.149,296.933,640.927,1048.861,1509.198,2027.626,2322.426,2731.437,2706.225,1541.703,5.6
-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-co_1_fluoride_1_smi1_1_s_1,5929,5467,2772,3465,3234,1848,231,0,0,1,5,6,15,12,9,3,0,0,25,65,105,135,120,75,15,0,0,1.988,5.95,6.176,10.11,8.798,5.71,1.311,0,0,4.84,31.548,33.66,77.22,62.7,45.87,14.52,0,0,0,314,426,1110,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,12,9,48,36,30,12,0,0,0,2.83,4.08,13.98,10.68,8.64,3.3,0,0,0,-3.34,-2.1,-2.1,-2.1,-1.05,0,0,0,8204,14342,12774,13686,14682,12714,7710,3444,1092,51,108,186,264,360,354,438,462,282,300,792,1218,1566,1734,1968,1980,1398,588,19.34,52.81,82.242,107.054,125.653,133.549,132.235,97.544,45.345,301.277,650.871,1100.869,1579.038,2179.674,2202.378,2611.785,2534.925,1467.255,15
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-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-iacn_1_dft-itcn_1_smi1_1_s_1,5929,4697,3773,5159,3465,1848,231,0,0,1,4,8,17,15,9,3,0,0,16,48,100,128,108,60,12,0,0,1.988,5.217,8.206,12.619,10.11,5.71,1.311,0,0,4.84,21.912,45.958,88.506,77.22,45.87,14.52,0,0,0,247,567,1242,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,36,33,21,9,0,0,0,1.94,5.46,15.02,13.98,8.64,3.3,0,0,0,-1.16,-3.29,-2.83,-2.1,-1.05,0,0,0,8488,13186,13992,17808,17652,15254,10746,6222,2478,57,118,200,274,374,436,572,636,402,318,810,1230,1602,1932,2396,2552,1920,906,22.044,56.38,87.859,117.459,145.085,171.382,182.557,145.745,74.048,326.268,707.385,1152.866,1581.587,2161.294,2628.617,3356.673,3499.998,2131.164,10.9
-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-iacn_1_dft-oh_1_smi1_1_s_1,5929,4774,3388,3927,3465,1848,231,0,0,1,4,8,16,15,9,3,0,0,16,48,96,124,108,60,12,0,0,1.988,5.146,7.614,11.139,10.11,5.71,1.311,0,0,4.84,22.792,45.188,82.83,77.22,45.87,14.52,0,0,0,246,572,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,33,33,21,9,0,0,0,1.99,5.88,14.66,13.98,8.64,3.3,0,0,0,-1.56,-2.94,-2.45,-2.1,-1.05,0,0,0,8212,13080,13106,14890,15596,13458,8712,4548,1680,56,116,198,272,368,422,540,606,384,314,802,1218,1574,1866,2288,2436,1836,870,20.436,54.079,84.884,111.478,133.74,153.34,159.539,127.193,64.762,320.541,695.619,1141.176,1580.063,2142.869,2535.708,3154.509,3309.567,2018.958,10.6
-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-iacn_1_dft-sh_1_smi1_1_s_1,5929,5390,3388,3927,3465,1848,231,0,0,1,4,8,16,15,9,3,0,0,16,48,96,124,108,60,12,0,0,1.988,5.696,7.614,11.139,10.11,5.71,1.311,0,0,4.84,20.9,45.188,82.83,77.22,45.87,14.52,0,0,0,238,572,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,33,33,21,9,0,0,0,1.6,5.88,14.66,13.98,8.64,3.3,0,0,0,-0.7,-2.94,-2.45,-2.1,-1.05,0,0,0,8404,14328,13970,15578,16412,14178,9096,4596,1680,56,116,198,272,368,422,540,606,384,314,802,1218,1574,1866,2288,2436,1836,870,21.103,55.42,87.217,115.448,139.902,158.933,162.698,127.918,64.762,315.364,688.051,1129.274,1548.518,2078.111,2475.336,3118.647,3298.215,2018.958,5.2
-ir_tbp_1_dft-pph3_1_dft-asme3_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,4851,3311,3927,3465,1848,231,0,0,1,4,7,16,15,9,3,0,0,16,44,92,124,108,60,12,0,0,1.988,5.02,7.177,11.139,10.11,5.71,1.311,0,0,4.84,23.98,40.348,82.83,77.22,45.87,14.52,0,0,0,245,496,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,33,33,21,9,0,0,0,2.08,4.78,14.66,13.98,8.64,3.3,0,0,0,-2.1,-2.94,-2.45,-2.1,-1.05,0,0,0,8228,13218,13060,14868,15612,13446,8670,4506,1674,55,114,196,266,354,390,510,588,378,310,790,1190,1508,1758,2172,2352,1800,864,20.23,53.416,83.472,108.708,129.162,147.152,154.365,124.514,64.185,319.708,682.859,1138.97,1569.422,2102.835,2407.956,3022.587,3224.955,1989.918,14.2
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_bromide_1_smi1_1_s_1,5929,5390,2464,4620,3850,1848,231,0,0,1,5,5,10,20,9,3,0,0,25,60,75,160,160,75,15,0,0,1.988,6.19,5.09,10.293,12.295,5.71,1.311,0,0,4.84,30.118,30.206,56.1,101.42,45.87,14.52,0,0,0,315,353,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,13,10,18,68,30,12,0,0,0,2.66,3.44,6.8,19.48,8.64,3.3,0,0,0,-2.69,-2.73,-3.5,-2.1,-1.05,0,0,0,8428,13564,11944,16702,18296,13990,8712,5082,2460,53,114,192,256,318,400,420,420,378,312,812,1212,1556,1838,1998,2004,1740,1086,21.017,54.91,84.792,109.661,138.521,151.517,137.734,114.971,75.916,316.094,709.466,1183.656,1547.277,1938.664,2487.934,2557.83,2452.236,2049.411,7.9
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_chloride_1_smi1_1_s_1,5929,4004,2464,4620,3850,1848,231,0,0,1,5,5,10,20,9,3,0,0,25,60,75,160,160,75,15,0,0,1.988,5.936,5.09,10.293,12.295,5.71,1.311,0,0,4.84,30.558,30.206,56.1,101.42,45.87,14.52,0,0,0,333,353,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,13,10,18,68,30,12,0,0,0,2.84,3.44,6.8,19.48,8.64,3.3,0,0,0,-2.89,-2.73,-3.5,-2.1,-1.05,0,0,0,7492,10792,10684,15550,16136,12190,7848,4974,2460,53,114,192,256,318,400,420,420,378,312,812,1212,1556,1838,1998,2004,1740,1086,20.617,54.402,83.643,108.361,135.893,148.378,136.276,114.636,75.916,317.318,710.346,1187.948,1552.769,1948.864,2506.374,2566.17,2454.876,2049.411,9.2
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-cch_1_smi1_1_s_1,5929,2541,3542,4697,3850,1848,231,0,0,1,4,7,11,20,9,3,0,0,16,44,72,132,128,60,12,0,0,1.988,4.597,7.05,10.73,12.295,5.71,1.311,0,0,4.84,21.648,43.384,60.94,101.42,45.87,14.52,0,0,0,275,493,786,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,11,48,21,9,0,0,0,2.38,4.87,7.9,19.48,8.64,3.3,0,0,0,-1.04,-4.32,-3.5,-2.1,-1.05,0,0,0,7276,7950,11650,15244,14902,12050,8456,5632,2592,55,116,192,260,326,412,502,490,408,308,788,1196,1524,1822,2128,2224,1888,1134,20.739,53.241,82.826,109.41,134.591,154.751,157.348,129.534,81.013,325.178,716.751,1162.278,1538.571,1956.419,2514.002,3061.763,2854.039,2220.219,6.8
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-cn_1_smi1_1_s_1,5929,2541,3619,4620,3850,1848,231,0,0,1,4,7,10,20,9,3,0,0,16,44,68,128,128,60,12,0,0,1.988,4.597,7.022,10.293,12.295,5.71,1.311,0,0,4.84,21.648,44.462,56.1,101.42,45.87,14.52,0,0,0,275,492,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,11,8,48,21,9,0,0,0,2.38,4.89,6.8,19.48,8.64,3.3,0,0,0,-1.04,-4.81,-3.5,-2.1,-1.05,0,0,0,7288,7950,11792,15144,14928,12090,8436,5580,2550,54,114,190,258,320,400,482,450,390,304,780,1184,1498,1772,2032,2096,1794,1098,20.614,52.76,82.317,108.434,132.852,151.812,152.473,123.966,78.464,323.077,708.03,1153.214,1536.035,1941.17,2463.444,2994.741,2671.632,2134.947,6.3
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-icn_1_smi1_1_s_1,5929,2618,3542,5236,3850,1848,231,0,0,1,4,7,11,20,9,3,0,0,16,44,72,132,128,60,12,0,0,1.988,4.568,7.05,11.224,12.295,5.71,1.311,0,0,4.84,22.726,43.384,63.668,101.42,45.87,14.52,0,0,0,274,493,779,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,11,48,21,9,0,0,0,2.4,4.87,7.55,19.48,8.64,3.3,0,0,0,-1.53,-4.32,-4.74,-2.1,-1.05,0,0,0,7352,8200,11804,16402,15400,12710,9344,6338,2928,55,116,192,260,326,412,502,490,408,308,788,1196,1524,1822,2128,2224,1888,1134,21.049,53.667,83.209,110.226,136.07,157.391,162.296,135.601,83.848,334.911,727.73,1179.118,1560.853,1999.489,2601.762,3145.436,2974.835,2271.927,14.3
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-itcn_1_smi1_1_s_1,5929,2618,3542,5852,3850,1848,231,0,0,1,4,7,11,20,9,3,0,0,16,44,72,132,128,60,12,0,0,1.988,4.568,7.05,11.773,12.295,5.71,1.311,0,0,4.84,22.726,43.384,61.776,101.42,45.87,14.52,0,0,0,274,493,771,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,11,48,21,9,0,0,0,2.4,4.87,7.16,19.48,8.64,3.3,0,0,0,-1.53,-4.32,-3.88,-2.1,-1.05,0,0,0,7544,8296,11916,17634,15832,13350,10304,7138,3312,55,116,192,260,326,412,502,490,408,308,788,1196,1524,1822,2128,2224,1888,1134,21.716,54.236,83.763,111.326,138.044,160.722,167.99,142.403,87.007,329.733,723.344,1173.889,1557.069,1986.95,2572.229,3101.576,2895.543,2236.065,13.9
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-no2_1_smi1_1_s_1,5929,3850,3080,4620,3850,1848,231,0,0,1,6,6,10,20,9,3,0,0,36,96,96,192,192,90,18,0,0,1.988,6.43,6.021,10.293,12.295,5.71,1.311,0,0,4.84,37.862,37.774,56.1,101.42,45.87,14.52,0,0,0,412,422,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,20,20,28,88,39,15,0,0,0,3.9,4.19,6.8,19.48,8.64,3.3,0,0,0,-4.01,-3.97,-3.5,-2.1,-1.05,0,0,0,7380,10708,11760,16126,16408,12950,8552,5346,2508,55,120,202,276,348,460,478,444,384,336,904,1338,1768,2188,2348,2194,1794,1092,20.952,57.263,87.764,115.944,145.769,164.118,150.621,120.633,77.144,340.242,766.784,1270.96,1744.797,2212.646,2987.918,3021.782,2642.148,2094.819,7.8
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-oh_1_smi1_1_s_1,5929,2695,3157,4620,3850,1848,231,0,0,1,4,7,10,20,9,3,0,0,16,44,68,128,128,60,12,0,0,1.988,4.498,6.458,10.293,12.295,5.71,1.311,0,0,4.84,23.606,42.614,56.1,101.42,45.87,14.52,0,0,0,273,498,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,11,8,48,21,9,0,0,0,2.45,5.29,6.8,19.48,8.64,3.3,0,0,0,-1.93,-3.97,-3.5,-2.1,-1.05,0,0,0,7268,8190,10976,14980,14688,11570,7932,5304,2514,54,114,190,258,320,400,482,450,390,304,780,1184,1498,1772,2032,2096,1794,1098,20.108,51.935,80.835,105.813,128.414,144.751,144.93,120.596,77.72,324.006,711.578,1162.494,1554.35,1957.714,2502.662,2954.406,2648.352,2123.859,16.2
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_dft-sh_1_smi1_1_s_1,5929,3311,3157,4620,3850,1848,231,0,0,1,4,7,10,20,9,3,0,0,16,44,68,128,128,60,12,0,0,1.988,5.048,6.458,10.293,12.295,5.71,1.311,0,0,4.84,21.714,42.614,56.1,101.42,45.87,14.52,0,0,0,265,498,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,11,8,48,21,9,0,0,0,2.06,5.29,6.8,19.48,8.64,3.3,0,0,0,-1.07,-3.97,-3.5,-2.1,-1.05,0,0,0,7460,9438,11408,15620,15648,12370,8316,5352,2514,54,114,190,258,320,400,482,450,390,304,780,1184,1498,1772,2032,2096,1794,1098,20.775,53.276,82.808,109.143,134.108,151.552,148.089,121.321,77.72,318.829,704.01,1149.956,1524.818,1913.854,2423.37,2918.544,2637,2123.859,9.5
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-co_1_fluoride_1_smi1_1_s_1,5929,3388,2464,4620,3850,1848,231,0,0,1,5,5,10,20,9,3,0,0,25,60,75,160,160,75,15,0,0,1.988,5.302,5.09,10.293,12.295,5.71,1.311,0,0,4.84,32.362,30.206,56.1,101.42,45.87,14.52,0,0,0,341,353,710,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,13,10,18,68,30,12,0,0,0,3.29,3.44,6.8,19.48,8.64,3.3,0,0,0,-3.71,-2.73,-3.5,-2.1,-1.05,0,0,0,7284,9560,10124,15038,15176,11390,7464,4926,2460,53,114,192,256,318,400,420,420,378,312,812,1212,1556,1838,1998,2004,1740,1086,19.902,53.133,80.772,105.112,129.323,140.53,132.631,113.799,75.916,323.173,713.954,1205.545,1575.287,1990.684,2581.978,2600.364,2465.7,2049.411,15.5
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_dft-cn_1_smi1_1_s_1,5929,2541,3542,4697,3850,1848,231,0,0,1,4,7,11,20,9,3,0,0,16,44,72,132,128,60,12,0,0,1.988,4.597,7.092,10.73,12.295,5.71,1.311,0,0,4.84,21.648,43.582,60.94,101.42,45.87,14.52,0,0,0,275,493,786,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,11,48,21,9,0,0,0,2.38,4.84,7.9,19.48,8.64,3.3,0,0,0,-1.04,-4.41,-3.5,-2.1,-1.05,0,0,0,7274,7952,11650,15244,14904,12048,8456,5632,2592,55,116,192,260,326,412,502,490,408,308,788,1196,1524,1822,2128,2224,1888,1134,20.778,53.273,82.91,109.562,134.853,155.22,157.871,129.777,81.068,325.325,719.366,1162.674,1539.883,1959.83,2516.832,3070.061,2857.792,2221.407,3.4
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_dft-icn_1_smi1_1_s_1,5929,2618,3465,5313,3850,1848,231,0,0,1,4,7,12,20,9,3,0,0,16,44,76,136,128,60,12,0,0,1.988,4.568,7.12,11.661,12.295,5.71,1.311,0,0,4.84,22.726,42.504,68.508,101.42,45.87,14.52,0,0,0,274,494,855,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,9,14,48,21,9,0,0,0,2.4,4.82,8.65,19.48,8.64,3.3,0,0,0,-1.53,-3.92,-4.74,-2.1,-1.05,0,0,0,7338,8202,11662,16500,15380,12650,9380,6390,2970,56,118,194,262,332,424,524,530,426,312,796,1208,1550,1874,2228,2354,1982,1170,21.214,54.18,83.803,111.351,138.061,160.878,168.103,141.413,86.452,337.159,739.066,1188.578,1564.309,2020.697,2650.242,3235.892,3160.995,2358.387,12.2
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_dft-itcn_1_smi1_1_s_1,5929,2618,3465,5929,3850,1848,231,0,0,1,4,7,12,20,9,3,0,0,16,44,76,136,128,60,12,0,0,1.988,4.568,7.12,12.211,12.295,5.71,1.311,0,0,4.84,22.726,42.504,66.616,101.42,45.87,14.52,0,0,0,274,494,847,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,9,14,48,21,9,0,0,0,2.4,4.82,8.26,19.48,8.64,3.3,0,0,0,-1.53,-3.92,-3.88,-2.1,-1.05,0,0,0,7530,8298,11774,17732,15812,13274,10356,7190,3354,56,118,194,262,332,424,524,530,426,312,796,1208,1550,1874,2228,2354,1982,1170,21.881,54.749,84.357,112.451,140.034,164.248,174.039,148.214,89.611,331.981,734.68,1183.349,1560.525,2008.158,2621.397,3188.248,3081.703,2322.525,11.4
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_dft-no2_1_smi1_1_s_1,5929,3850,3003,4697,3850,1848,231,0,0,1,6,6,11,20,9,3,0,0,36,96,102,198,192,90,18,0,0,1.988,6.43,6.091,10.73,12.295,5.71,1.311,0,0,4.84,37.862,36.894,60.94,101.42,45.87,14.52,0,0,0,412,423,786,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,20,19,33,88,39,15,0,0,0,3.9,4.14,7.9,19.48,8.64,3.3,0,0,0,-4.01,-3.57,-3.5,-2.1,-1.05,0,0,0,7366,10710,11618,16192,16432,12894,8572,5398,2550,56,122,204,278,358,470,498,484,402,340,912,1354,1808,2246,2442,2322,1888,1128,21.117,57.777,88.357,117.201,148.504,167.086,156.019,126.444,79.748,342.49,778.12,1280.42,1742.749,2266.166,3027.93,3097.102,2828.308,2181.279,6.5
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_dft-oh_1_smi1_1_s_1,5929,2695,3080,4697,3850,1848,231,0,0,1,4,7,11,20,9,3,0,0,16,44,72,132,128,60,12,0,0,1.988,4.498,6.528,10.73,12.295,5.71,1.311,0,0,4.84,23.606,41.734,60.94,101.42,45.87,14.52,0,0,0,273,499,786,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,11,48,21,9,0,0,0,2.45,5.24,7.9,19.48,8.64,3.3,0,0,0,-1.93,-3.57,-3.5,-2.1,-1.05,0,0,0,7254,8192,10834,15076,14680,11516,7952,5356,2556,55,116,192,260,326,412,502,490,408,308,788,1196,1524,1822,2128,2224,1888,1134,20.273,52.448,81.428,106.933,130.331,147.911,150.328,126.407,80.324,326.254,722.914,1171.954,1557.486,1980.962,2552.354,3029.726,2834.512,2210.319,14.3
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-hicn_1_fluoride_1_smi1_1_s_1,5929,2772,3003,4697,3850,1848,231,0,0,1,4,6,11,20,9,3,0,0,16,40,68,132,128,60,12,0,0,1.988,4.371,6.091,10.73,12.295,5.71,1.311,0,0,4.84,24.794,36.894,60.94,101.42,45.87,14.52,0,0,0,272,423,786,1490,669,228,0,0,0,0,0,0,0,0,0,0,0,0,6,7,11,48,21,9,0,0,0,2.54,4.14,7.9,19.48,8.64,3.3,0,0,0,-2.47,-3.57,-3.5,-2.1,-1.05,0,0,0,7270,8330,10734,15100,14724,11494,7900,5314,2550,54,114,190,254,314,390,462,472,402,304,776,1170,1472,1722,1998,2130,1852,1128,20.066,51.785,80.099,104.587,126.283,141.623,144.193,123.729,79.748,325.421,710.154,1170.148,1543.522,1937.09,2480.262,2849.404,2749.9,2181.279,14.3
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-iacn_1_chloride_1_smi1_1_s_1,5929,3388,3003,5082,4081,1848,231,0,0,1,4,6,11,23,9,3,0,0,16,40,68,144,140,60,12,0,0,1.988,5.006,6.091,11.322,13.606,5.71,1.311,0,0,4.84,22.99,36.894,61.71,115.94,45.87,14.52,0,0,0,264,423,781,1718,669,228,0,0,0,0,0,0,0,0,0,0,0,0,6,7,8,57,21,9,0,0,0,2.09,4.14,7.48,22.78,8.64,3.3,0,0,0,-1.65,-3.57,-3.85,-2.1,-1.05,0,0,0,7516,9668,11274,16530,16542,12842,9076,6222,3090,57,120,202,260,320,408,492,532,522,322,812,1200,1508,1794,2136,2412,2236,1410,21.507,55.008,84.886,111.017,138.123,157.749,160.685,145.469,99.369,335.749,742.334,1229.145,1551.219,1926.232,2518.549,3014.296,3107.946,2804.394,8.4
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-iacn_1_dft-icn_1_smi1_1_s_1,5929,2618,3465,5698,4081,1848,231,0,0,1,4,7,12,23,9,3,0,0,16,44,76,148,140,60,12,0,0,1.988,4.568,7.12,12.253,13.606,5.71,1.311,0,0,4.84,22.726,42.504,69.278,115.94,45.87,14.52,0,0,0,274,494,850,1718,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,9,11,57,21,9,0,0,0,2.4,4.82,8.23,22.78,8.64,3.3,0,0,0,-1.53,-3.92,-5.09,-2.1,-1.05,0,0,0,7376,8308,11770,17306,16122,13198,10288,7298,3510,59,124,206,268,338,442,560,596,546,330,832,1238,1586,1952,2384,2654,2372,1452,21.939,56.134,86.313,113.893,142.792,169.192,182.862,163.543,106.073,353.341,774.854,1259.531,1599.509,2055.183,2764.334,3471.046,3575.273,2981.502,13.2
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-iacn_1_dft-itcn_1_smi1_1_s_1,5929,2618,3465,6314,4081,1848,231,0,0,1,4,7,12,23,9,3,0,0,16,44,76,148,140,60,12,0,0,1.988,4.568,7.12,12.803,13.606,5.71,1.311,0,0,4.84,22.726,42.504,67.386,115.94,45.87,14.52,0,0,0,274,494,842,1718,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,9,11,57,21,9,0,0,0,2.4,4.82,7.84,22.78,8.64,3.3,0,0,0,-1.53,-3.92,-4.23,-2.1,-1.05,0,0,0,7568,8404,11882,18538,16554,13822,11344,8146,3894,59,124,206,268,338,442,560,596,546,330,832,1238,1586,1952,2384,2654,2372,1452,22.606,56.704,86.867,114.993,144.765,172.562,189.126,171.07,109.232,348.164,770.468,1254.302,1595.725,2042.644,2735.489,3422.8,3484.629,2945.64,13.1
-ir_tbp_1_dft-pph3_1_dft-ime_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,2772,3003,5082,4081,1848,231,0,0,1,4,6,11,23,9,3,0,0,16,40,68,144,140,60,12,0,0,1.988,4.371,6.091,11.322,13.606,5.71,1.311,0,0,4.84,24.794,36.894,61.71,115.94,45.87,14.52,0,0,0,272,423,781,1718,669,228,0,0,0,0,0,0,0,0,0,0,0,0,6,7,8,57,21,9,0,0,0,2.54,4.14,7.48,22.78,8.64,3.3,0,0,0,-2.47,-3.57,-3.85,-2.1,-1.05,0,0,0,7308,8436,10842,15906,15486,11994,8692,6174,3090,57,120,202,260,320,408,492,532,522,322,812,1200,1508,1794,2136,2412,2236,1410,20.791,53.739,82.609,107.129,130.896,149.064,157.04,144.632,99.369,341.604,745.942,1241.101,1578.722,1972.234,2604.977,3048.49,3118.77,2804.394,14.1
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_bromide_1_smi1_1_s_1,5929,5467,2310,3927,3388,1848,231,0,0,1,5,5,10,14,9,3,0,0,25,60,75,130,130,75,15,0,0,1.988,6.162,5.146,9.08,9.673,5.71,1.311,0,0,4.84,31.196,28.05,55.638,72.38,45.87,14.52,0,0,0,314,355,719,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,13,10,24,44,30,12,0,0,0,2.68,3.4,7.66,12.88,8.64,3.3,0,0,0,-3.18,-1.75,-3.29,-2.1,-1.05,0,0,0,8352,13504,11432,14670,15962,12754,7710,3804,1512,47,102,168,232,270,328,366,348,234,276,728,1092,1340,1544,1722,1662,1236,618,19.566,50.957,78.486,99.082,119.077,130.367,120.661,88.231,45.812,283.73,637.89,1049.097,1384.314,1663.844,2063.167,2226.897,2001.948,1275.318,8.2
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_chloride_1_smi1_1_s_1,5929,4081,2310,3927,3388,1848,231,0,0,1,5,5,10,14,9,3,0,0,25,60,75,130,130,75,15,0,0,1.988,5.908,5.146,9.08,9.673,5.71,1.311,0,0,4.84,31.636,28.05,55.638,72.38,45.87,14.52,0,0,0,332,355,719,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,13,10,24,44,30,12,0,0,0,2.86,3.4,7.66,12.88,8.64,3.3,0,0,0,-3.38,-1.75,-3.29,-2.1,-1.05,0,0,0,7416,10732,10136,13590,14126,11170,6846,3696,1512,47,102,168,232,270,328,366,348,234,276,728,1092,1340,1544,1722,1662,1236,618,19.167,50.45,77.345,97.768,116.758,127.897,119.203,87.896,45.812,284.954,638.77,1053.585,1389.414,1673.96,2076.327,2235.237,2004.588,1275.318,10.6
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-cch_1_smi1_1_s_1,5929,2618,3388,4004,3388,1848,231,0,0,1,4,7,11,14,9,3,0,0,16,44,72,108,104,60,12,0,0,1.988,4.568,7.106,9.517,9.673,5.71,1.311,0,0,4.84,22.726,41.228,60.478,72.38,45.87,14.52,0,0,0,274,495,795,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,17,30,21,9,0,0,0,2.4,4.83,8.76,12.88,8.64,3.3,0,0,0,-1.53,-3.34,-3.29,-2.1,-1.05,0,0,0,7200,7890,11064,13388,13180,11002,7268,4342,1644,49,104,168,236,278,352,424,406,264,272,704,1076,1320,1552,1828,1834,1372,666,19.288,49.289,76.565,98.685,117.189,135.439,134.571,101.642,50.908,292.813,645.175,1023.946,1389.023,1673.632,2184.047,2571.77,2345.671,1446.126,10.1
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-cn_1_smi1_1_s_1,5929,2618,3465,3927,3388,1848,231,0,0,1,4,7,10,14,9,3,0,0,16,44,68,104,104,60,12,0,0,1.988,4.568,7.078,9.08,9.673,5.71,1.311,0,0,4.84,22.726,42.306,55.638,72.38,45.87,14.52,0,0,0,274,494,719,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,11,14,30,21,9,0,0,0,2.4,4.85,7.66,12.88,8.64,3.3,0,0,0,-1.53,-3.83,-3.29,-2.1,-1.05,0,0,0,7212,7890,11206,13290,13200,11028,7254,4302,1602,48,102,166,234,272,340,404,378,246,268,696,1064,1294,1502,1744,1730,1290,630,19.164,48.807,76.056,97.71,115.46,132.509,130.304,97.226,48.36,290.712,636.454,1014.882,1386.968,1655.266,2137.595,2492.736,2221.344,1360.854,7.5
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-icn_1_smi1_1_s_1,5929,2695,3388,4543,3388,1848,231,0,0,1,4,7,11,14,9,3,0,0,16,44,72,108,104,60,12,0,0,1.988,4.54,7.106,10.011,9.673,5.71,1.311,0,0,4.84,23.804,41.228,63.206,72.38,45.87,14.52,0,0,0,273,495,788,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,17,30,21,9,0,0,0,2.42,4.83,8.41,12.88,8.64,3.3,0,0,0,-2.02,-3.34,-4.53,-2.1,-1.05,0,0,0,7276,8140,11220,14542,13674,11622,8030,4964,1980,49,104,168,236,278,352,424,406,264,272,704,1076,1320,1552,1828,1834,1372,666,19.599,49.714,76.95,99.5,118.688,138.181,138.917,106.406,53.743,302.546,656.154,1041.266,1410.346,1717.711,2256.44,2654.922,2433.731,1497.834,14.5
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-itcn_1_smi1_1_s_1,5929,2695,3388,5159,3388,1848,231,0,0,1,4,7,11,14,9,3,0,0,16,44,72,108,104,60,12,0,0,1.988,4.54,7.106,10.561,9.673,5.71,1.311,0,0,4.84,23.804,41.228,61.314,72.38,45.87,14.52,0,0,0,273,495,780,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,10,17,30,21,9,0,0,0,2.42,4.83,8.02,12.88,8.64,3.3,0,0,0,-2.02,-3.34,-3.67,-2.1,-1.05,0,0,0,7468,8236,11332,15774,14122,12230,8846,5668,2364,49,104,168,236,278,352,424,406,264,272,704,1076,1320,1552,1828,1834,1372,666,20.266,50.284,77.503,100.599,120.646,141.543,143.94,111.757,56.902,297.368,651.768,1036.037,1406.562,1704.329,2228.594,2611.423,2377.143,1461.972,14.5
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-no2_1_smi1_1_s_1,5929,3927,2926,3927,3388,1848,231,0,0,1,6,6,10,14,9,3,0,0,36,96,96,156,156,90,18,0,0,1.988,6.401,6.077,9.08,9.673,5.71,1.311,0,0,4.84,38.94,35.618,55.638,72.38,45.87,14.52,0,0,0,411,424,719,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,20,20,34,58,39,15,0,0,0,3.92,4.15,7.66,12.88,8.64,3.3,0,0,0,-4.5,-2.99,-3.29,-2.1,-1.05,0,0,0,7304,10648,11208,14190,14402,11810,7454,4068,1560,49,108,178,252,300,376,412,372,240,300,820,1218,1540,1834,2012,1840,1290,624,19.502,53.311,81.451,105.352,126.084,141.2,131.093,93.893,47.039,307.877,695.208,1139.851,1578.306,1929.606,2468.778,2600.033,2191.86,1320.726,7.5
-ir_tbp_1_dft-pph3_1_dft-iz_1_dft-co_1_dft-oh_1_smi1_1_s_1,5929,2772,3003,3927,3388,1848,231,0,0,1,4,7,10,14,9,3,0,0,16,44,68,104,104,60,12,0,0,1.988,4.47,6.514,9.08,9.673,5.71,1.311,0,0,4.84,24.684,40.458,55.638,72.38,45.87,14.52,0,0,0,272,500,719,1034,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,11,14,30,21,9,0,0,0,2.47,5.25,7.66,12.88,8.64,3.3,0,0,0,-2.42,-2.99,-3.29,-2.1,-1.05,0,0,0,7192,8130,10394,13106,12948,10592,6822,4026,1566,48,102,166,234,272,340,404,378,246,268,696,1064,1294,1502,1744,1730,1290,630,18.658,47.982,74.577,95.099,111.111,126.396,124.249,93.856,47.616,291.641,640.002,1025.035,1402.716,1673.083,2153.67,2474.577,2198.064,1349.766,17
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-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_bromide_1_smi1_1_s_1,5929,5467,3311,3542,3234,1848,231,0,0,1,4,7,16,12,9,3,0,0,16,44,92,112,96,60,12,0,0,1.988,5.739,7.177,10.547,8.798,5.71,1.311,0,0,4.84,21.758,40.348,82.06,62.7,45.87,14.52,0,0,0,237,496,1186,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,36,24,21,9,0,0,0,1.57,4.78,15.08,10.68,8.64,3.3,0,0,0,-1.09,-2.94,-2.1,-2.1,-1.05,0,0,0,8470,13696,13420,15398,15640,13416,8388,3864,1182,52,108,184,260,348,372,474,498,306,292,754,1160,1472,1680,1992,2064,1494,630,20.348,52.374,83.339,111.883,132.462,144.574,144.326,106.885,49.177,296.49,642.78,1054.45,1497.022,1992.208,2229.456,2753.94,2728.353,1599.123,5.2
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_chloride_1_smi1_1_s_1,5929,4081,3311,3542,3234,1848,231,0,0,1,4,7,16,12,9,3,0,0,16,44,92,112,96,60,12,0,0,1.988,5.485,7.177,10.547,8.798,5.71,1.311,0,0,4.84,22.198,40.348,82.06,62.7,45.87,14.52,0,0,0,255,496,1186,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,36,24,21,9,0,0,0,1.75,4.78,15.08,10.68,8.64,3.3,0,0,0,-1.29,-2.94,-2.1,-2.1,-1.05,0,0,0,7534,10924,12124,13850,13984,11904,7524,3756,1182,52,108,184,260,348,372,474,498,306,292,754,1160,1472,1680,1992,2064,1494,630,19.949,51.867,82.306,110.051,129.769,142.327,142.868,106.55,49.177,297.714,643.66,1057.222,1504.358,2007.128,2240.856,2762.28,2730.993,1599.123,5.8
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_dft-cch_1_smi1_1_s_1,5929,3234,3773,3619,3234,1848,231,0,0,1,4,8,17,12,9,3,0,0,16,48,100,116,96,60,12,0,0,1.988,5.076,8.206,10.984,8.798,5.71,1.311,0,0,4.84,20.856,45.958,86.9,62.7,45.87,14.52,0,0,0,266,567,1262,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,39,24,21,9,0,0,0,2.04,5.46,16.18,10.68,8.64,3.3,0,0,0,-0.68,-3.29,-2.1,-2.1,-1.05,0,0,0,7318,9314,12268,13490,13560,11618,7592,4062,1266,54,112,188,268,368,418,530,540,330,300,774,1200,1566,1848,2198,2246,1608,672,20.07,52.567,83.153,112.163,134.641,152.785,154.267,115.793,53.045,305.574,665.201,1071.207,1527.006,2085.648,2477.012,3046.313,2954.676,1724.523,3.6
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_dft-icn_1_smi1_1_s_1,5929,3311,3773,4158,3234,1848,231,0,0,1,4,8,17,12,9,3,0,0,16,48,100,116,96,60,12,0,0,1.988,5.048,8.206,11.477,8.798,5.71,1.311,0,0,4.84,21.934,45.958,89.628,62.7,45.87,14.52,0,0,0,265,567,1255,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,39,24,21,9,0,0,0,2.06,5.46,15.83,10.68,8.64,3.3,0,0,0,-1.17,-3.29,-3.34,-2.1,-1.05,0,0,0,7394,9564,12440,14654,14156,12304,8284,4656,1602,54,112,188,268,368,418,530,540,330,300,774,1200,1566,1848,2198,2246,1608,672,20.381,52.993,83.523,112.946,136.351,156.098,159.341,120.124,55.88,315.306,676.18,1087.694,1550.436,2139.388,2550.425,3159.25,3031.824,1776.231,10.9
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_dft-itcn_1_smi1_1_s_1,5929,3311,3773,4774,3234,1848,231,0,0,1,4,8,17,12,9,3,0,0,16,48,100,116,96,60,12,0,0,1.988,5.048,8.206,12.027,8.798,5.71,1.311,0,0,4.84,21.934,45.958,87.736,62.7,45.87,14.52,0,0,0,265,567,1247,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,39,24,21,9,0,0,0,2.06,5.46,15.44,10.68,8.64,3.3,0,0,0,-1.17,-3.29,-2.48,-2.1,-1.05,0,0,0,7586,9660,12552,15886,14732,12992,9020,5328,1986,54,112,188,268,368,418,530,540,330,300,774,1200,1566,1848,2198,2246,1608,672,21.048,53.562,84.076,114.046,138.59,160.068,165.176,124.991,59.039,310.129,671.794,1082.465,1546.652,2127.469,2518.88,3095.094,2982.804,1740.369,10.1
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_dft-no2_1_smi1_1_s_1,5929,4543,3311,3542,3234,1848,231,0,0,1,6,7,16,12,9,3,0,0,36,102,138,168,144,90,18,0,0,1.988,6.909,7.177,10.547,8.798,5.71,1.311,0,0,4.84,37.07,40.348,82.06,62.7,45.87,14.52,0,0,0,403,496,1186,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,19,19,68,48,39,15,0,0,0,3.56,4.78,15.08,10.68,8.64,3.3,0,0,0,-3.65,-2.94,-2.1,-2.1,-1.05,0,0,0,7422,12072,12684,14366,14536,12408,7812,3792,1182,54,116,198,288,412,420,510,510,306,328,894,1380,1860,2112,2340,2256,1530,630,20.284,56.589,88.975,120.332,144.878,154.932,151.049,108.429,49.177,320.638,715.234,1174.583,1752.315,2511.424,2626.176,3044.172,2820.225,1599.123,3.7
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_dft-oh_1_smi1_1_s_1,5929,3388,3388,3542,3234,1848,231,0,0,1,4,8,16,12,9,3,0,0,16,48,96,112,96,60,12,0,0,1.988,4.977,7.614,10.547,8.798,5.71,1.311,0,0,4.84,22.814,45.188,82.06,62.7,45.87,14.52,0,0,0,264,572,1186,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,36,24,21,9,0,0,0,2.11,5.88,15.08,10.68,8.64,3.3,0,0,0,-1.57,-2.94,-2.1,-2.1,-1.05,0,0,0,7310,9554,11630,13148,13242,11240,7176,3750,1188,53,110,186,266,362,404,498,516,312,296,766,1188,1538,1782,2096,2142,1530,636,19.44,51.261,81.114,108.165,127.539,142.472,143.821,108.392,49.753,304.402,660.028,1070.783,1545.121,2108.712,2420.936,2899.356,2826.429,1628.163,12.3
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-hicn_1_fluoride_1_smi1_1_s_1,5929,3465,3311,3542,3234,1848,231,0,0,1,4,7,16,12,9,3,0,0,16,44,92,112,96,60,12,0,0,1.988,4.85,7.177,10.547,8.798,5.71,1.311,0,0,4.84,24.002,40.348,82.06,62.7,45.87,14.52,0,0,0,263,496,1186,882,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,36,24,21,9,0,0,0,2.2,4.78,15.08,10.68,8.64,3.3,0,0,0,-2.11,-2.94,-2.1,-2.1,-1.05,0,0,0,7326,9692,11548,13162,13248,11232,7140,3708,1182,52,108,184,260,348,372,474,498,306,292,754,1160,1472,1680,1992,2064,1494,630,19.233,50.598,79.723,105.47,123.037,136.711,139.223,105.713,49.177,303.569,647.268,1068.587,1534.436,2068.3,2287.596,2796.474,2741.817,1599.123,13.8
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_bromide_1_smi1_1_s_1,5929,5467,3311,3927,3465,1848,231,0,0,1,4,7,16,15,9,3,0,0,16,44,92,124,108,60,12,0,0,1.988,5.739,7.177,11.139,10.11,5.71,1.311,0,0,4.84,21.758,40.348,82.83,77.22,45.87,14.52,0,0,0,237,496,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,33,33,21,9,0,0,0,1.57,4.78,14.66,13.98,8.64,3.3,0,0,0,-1.09,-2.94,-2.45,-2.1,-1.05,0,0,0,8508,13802,13528,16204,16752,14166,9054,4554,1674,55,114,196,266,354,390,510,588,378,310,790,1190,1508,1758,2172,2352,1800,864,21.073,54.328,85.85,114.425,137.89,154.465,158.496,125.463,64.185,312.673,678.568,1125.403,1532.222,2026.386,2337.054,2980.47,3211.623,1989.918,6.5
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_chloride_1_smi1_1_s_1,5929,4081,3311,3927,3465,1848,231,0,0,1,4,7,16,15,9,3,0,0,16,44,92,124,108,60,12,0,0,1.988,5.485,7.177,11.139,10.11,5.71,1.311,0,0,4.84,22.198,40.348,82.83,77.22,45.87,14.52,0,0,0,255,496,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,33,33,21,9,0,0,0,1.75,4.78,14.66,13.98,8.64,3.3,0,0,0,-1.29,-2.94,-2.45,-2.1,-1.05,0,0,0,7572,11030,12232,14656,14916,12546,8190,4446,1674,55,114,196,266,354,390,510,588,378,310,790,1190,1508,1758,2172,2352,1800,864,20.674,53.821,84.817,112.593,135.046,151.884,157.038,125.128,64.185,313.897,679.448,1128.175,1539.558,2041.446,2351.094,2988.81,3214.263,1989.918,6.3
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_dft-cch_1_smi1_1_s_1,5929,3234,3773,4004,3465,1848,231,0,0,1,4,8,17,15,9,3,0,0,16,48,100,128,108,60,12,0,0,1.988,5.076,8.206,11.576,10.11,5.71,1.311,0,0,4.84,20.856,45.958,87.67,77.22,45.87,14.52,0,0,0,266,567,1257,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,36,33,21,9,0,0,0,2.04,5.46,15.76,13.98,8.64,3.3,0,0,0,-0.68,-3.29,-2.45,-2.1,-1.05,0,0,0,7356,9420,12376,14296,14382,12254,8304,4758,1758,57,118,200,274,374,436,572,636,402,318,810,1230,1602,1932,2396,2552,1920,906,20.795,54.521,85.663,114.705,139.675,162.415,170.055,134.947,68.054,321.756,700.989,1142.16,1562.206,2119.539,2580.983,3308.043,3466.986,2115.318,5.3
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_dft-cn_1_smi1_1_s_1,5929,3234,3850,3927,3465,1848,231,0,0,1,4,8,16,15,9,3,0,0,16,48,96,124,108,60,12,0,0,1.988,5.076,8.178,11.139,10.11,5.71,1.311,0,0,4.84,20.856,47.036,82.83,77.22,45.87,14.52,0,0,0,266,566,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,33,33,21,9,0,0,0,2.04,5.48,14.66,13.98,8.64,3.3,0,0,0,-0.68,-3.78,-2.45,-2.1,-1.05,0,0,0,7368,9420,12518,14214,14396,12270,8292,4716,1716,56,116,198,272,368,422,540,606,384,314,802,1218,1574,1866,2288,2436,1836,870,20.67,54.04,85.154,113.716,137.692,158.943,164.87,130.34,65.506,319.655,692.268,1133.096,1559.318,2107.02,2537.184,3176.781,3332.979,2030.046,5.3
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_dft-icn_1_smi1_1_s_1,5929,3311,3773,4543,3465,1848,231,0,0,1,4,8,17,15,9,3,0,0,16,48,100,128,108,60,12,0,0,1.988,5.048,8.206,12.07,10.11,5.71,1.311,0,0,4.84,21.934,45.958,90.398,77.22,45.87,14.52,0,0,0,265,567,1250,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,36,33,21,9,0,0,0,2.06,5.46,15.41,13.98,8.64,3.3,0,0,0,-1.17,-3.29,-3.69,-2.1,-1.05,0,0,0,7432,9670,12548,15460,14988,12946,9066,5394,2094,57,118,200,274,374,436,572,636,402,318,810,1230,1602,1932,2396,2552,1920,906,21.106,54.947,86.033,115.488,141.368,165.691,175.423,139.929,70.889,331.489,711.968,1158.647,1585.636,2173.622,2660.864,3421.848,3560.502,2167.026,11.4
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_dft-itcn_1_smi1_1_s_1,5929,3311,3773,5159,3465,1848,231,0,0,1,4,8,17,15,9,3,0,0,16,48,100,128,108,60,12,0,0,1.988,5.048,8.206,12.619,10.11,5.71,1.311,0,0,4.84,21.934,45.958,88.506,77.22,45.87,14.52,0,0,0,265,567,1242,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,7,36,33,21,9,0,0,0,2.06,5.46,15.02,13.98,8.64,3.3,0,0,0,-1.17,-3.29,-2.83,-2.1,-1.05,0,0,0,7624,9766,12660,16692,15564,13634,9882,6114,2478,57,118,200,274,374,436,572,636,402,318,810,1230,1602,1932,2396,2552,1920,906,21.773,55.516,86.587,116.588,143.606,169.662,181.585,145.522,74.048,326.312,707.582,1153.418,1581.852,2161.703,2629.319,3357.09,3500.13,2131.164,10.9
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_dft-oh_1_smi1_1_s_1,5929,3388,3388,3927,3465,1848,231,0,0,1,4,8,16,15,9,3,0,0,16,48,96,124,108,60,12,0,0,1.988,4.977,7.614,11.139,10.11,5.71,1.311,0,0,4.84,22.814,45.188,82.83,77.22,45.87,14.52,0,0,0,264,572,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,4,8,33,33,21,9,0,0,0,2.11,5.88,14.66,13.98,8.64,3.3,0,0,0,-1.57,-2.94,-2.45,-2.1,-1.05,0,0,0,7348,9660,11738,13954,14084,11838,7848,4440,1680,56,116,198,272,368,422,540,606,384,314,802,1218,1574,1866,2288,2436,1836,870,20.165,53.215,83.624,110.707,132.514,151.62,158.567,126.97,64.762,320.585,695.816,1141.736,1580.321,2143.226,2536.41,3154.926,3309.699,2018.958,13.1
-ir_tbp_1_dft-pph3_1_dft-pme3_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,3465,3311,3927,3465,1848,231,0,0,1,4,7,16,15,9,3,0,0,16,44,92,124,108,60,12,0,0,1.988,4.85,7.177,11.139,10.11,5.71,1.311,0,0,4.84,24.002,40.348,82.83,77.22,45.87,14.52,0,0,0,263,496,1181,1110,669,228,0,0,0,0,0,0,0,0,0,0,0,0,5,5,33,33,21,9,0,0,0,2.2,4.78,14.66,13.98,8.64,3.3,0,0,0,-2.11,-2.94,-2.45,-2.1,-1.05,0,0,0,7364,9798,11656,13968,14100,11826,7806,4398,1674,55,114,196,266,354,390,510,588,378,310,790,1190,1508,1758,2172,2352,1800,864,19.958,52.552,82.234,108.012,127.936,145.431,153.393,124.291,64.185,319.752,683.056,1139.54,1569.636,2103.192,2408.658,3023.004,3225.087,1989.918,14.7
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-ir_tbp_1_dft-pph3_1_dft-pph3_1_dft-co_1_chloride_1_smi1_1_s_1,5929,4081,3388,5544,6468,3696,462,0,0,1,4,7,12,24,18,6,0,0,16,44,76,144,192,120,24,0,0,1.988,5.485,7.106,12.352,17.597,11.421,2.623,0,0,4.84,22.198,41.228,67.32,125.4,91.74,29.04,0,0,0,255,495,852,1764,1338,456,0,0,0,0,0,0,0,0,0,0,0,0,5,9,12,48,42,18,0,0,0,1.75,4.83,8.16,21.36,17.28,6.6,0,0,0,-1.29,-3.34,-4.2,-4.2,-2.1,0,0,0,8094,12290,14714,20888,25224,22908,16332,11976,8400,72,154,254,366,438,576,744,804,756,408,1064,1640,2106,2562,3216,3636,3516,2844,28.354,73.253,116.148,156.817,197.519,245.983,265.086,244.24,196.778,422.044,933.734,1511.622,2129.645,2601.675,3524.904,4517.7,4731.546,4274.526,5.1
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-ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_dft-no2_1_smi1_1_s_1,5929,3157,2695,4158,1771,0,0,0,0,1,6,5,9,23,0,0,0,0,36,90,84,216,138,0,0,0,0,1.988,5.95,5.006,9.264,10.053,0,0,0,0,4.84,38.654,33.44,50.49,111.32,0,0,0,0,0,421,350,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,16,18,115,0,0,0,0,0,4.24,3.5,6.12,25.3,0,0,0,0,0,-4.37,-4.2,-3.15,0,0,0,0,0,6806,8134,8486,12034,8706,4154,2772,1488,320,44,94,174,202,268,358,228,248,320,282,740,1032,1352,1612,1310,1196,992,320,14.489,40.829,60.386,76.237,95.11,88.836,60.733,56.122,30.752,273.307,620.264,1130.714,1338.532,1703.166,2321.096,1449.432,1391.28,1548.8,11.5
-ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_dft-oh_1_smi1_1_s_1,5929,2002,2772,4158,1771,0,0,0,0,1,4,6,9,23,0,0,0,0,16,40,60,144,92,0,0,0,0,1.988,4.019,5.443,9.264,10.053,0,0,0,0,4.84,24.398,38.28,50.49,111.32,0,0,0,0,0,282,426,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,9,0,69,0,0,0,0,0,2.79,4.6,6.12,25.3,0,0,0,0,0,-2.29,-4.2,-3.15,0,0,0,0,0,6694,5616,7972,11020,7156,3572,2818,1488,320,43,88,162,188,242,284,274,248,320,250,620,896,1084,1188,1152,1242,992,320,13.645,35.5,54.389,67.868,79.309,73.373,65.154,56.122,30.752,257.072,565.058,1017.582,1175.2,1472.614,1766.3,1672.072,1391.28,1548.8,18.3
-ir_tbp_1_dft-sime_1_dft-sime_1_dft-iacn_1_fluoride_1_smi1_1_s_1,5929,2079,2695,4158,1771,0,0,0,0,1,4,5,9,23,0,0,0,0,16,36,56,144,92,0,0,0,0,1.988,3.892,5.006,9.264,10.053,0,0,0,0,4.84,25.586,33.44,50.49,111.32,0,0,0,0,0,281,350,639,1748,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,6,0,69,0,0,0,0,0,2.88,3.5,6.12,25.3,0,0,0,0,0,-2.83,-4.2,-3.15,0,0,0,0,0,6710,5754,7854,11054,7194,3510,2772,1488,320,42,86,160,182,232,266,228,248,320,246,608,872,1040,1088,1034,1196,992,320,13.439,34.837,53.12,65.871,75.925,68.017,60.733,56.122,30.752,256.238,552.298,1016.164,1157.956,1430.52,1719.968,1449.432,1391.28,1548.8,13.8
diff --git a/databases/Regression/E_predict_ddG.csv b/databases/Regression/E_predict_ddG.csv
deleted file mode 100644
index 1693c2e..0000000
--- a/databases/Regression/E_predict_ddG.csv
+++ /dev/null
@@ -1,27 +0,0 @@
-Label,N%VBp,N%VBd,NNBOC=O,NνC=O,NddG≠
-L05,-1.2050,-2.0490,-1.7803,-2.8110,-1.617
-L53,-1.2180,-0.2810,-0.3338,-1.2348,-1.327
-L32,0.4269,-0.8910,1.1127,0.2342,-1.265
-L38,0.0759,-1.3980,0.9519,0.1904,-1.171
-L52,0.5589,-0.5540,1.1127,0.1838,-1.139
-L39,0.1129,-0.2570,0.7912,0.2145,-1.039
-L15,-1.1110,-0.1280,-1.2981,-2.3447,-0.937
-L45,-1.5630,-0.0400,-0.3338,-0.1073,-0.864
-L51,1.0779,0.4349,1.4341,0.3458,-0.467
-L50,0.5599,1.0529,1.2734,0.2167,-0.467
-L47,-0.0831,0.2500,-0.8160,-1.7033,-0.467
-L40,1.7658,-0.7310,1.4341,0.6917,-0.333
-L41,1.2549,-0.0720,1.2734,0.8887,-0.079
-L43,-1.4570,-0.8110,-0.8160,-0.1183,0.031
-L11,-1.1560,-0.6260,-0.9767,-0.5233,0.215
-L49,1.9648,0.9649,1.4341,0.6107,0.349
-L42,-1.9040,-1.2610,-1.2981,-0.2934,0.349
-L46,0.0559,-0.0150,-0.8160,-0.0088,0.658
-L44,-0.1001,-0.6420,-0.1731,0.7596,0.748
-L54,0.0559,0.0250,0.3091,0.9522,0.942
-L48,0.0829,-0.0150,0.1483,0.9763,1.049
-L37,0.3819,2.3959,-0.8160,0.2561,1.049
-L36,0.4989,1.6799,-0.3338,0.8778,1.294
-L35,0.1249,0.7559,-0.4945,0.7442,1.294
-L34,0.3769,1.3509,-0.8160,0.0109,1.433
-L33,0.4219,0.8609,-0.1731,0.9916,1.763
diff --git a/databases/Regression/F_predict_ddG.csv b/databases/Regression/F_predict_ddG.csv
deleted file mode 100644
index 23e1813..0000000
--- a/databases/Regression/F_predict_ddG.csv
+++ /dev/null
@@ -1,30 +0,0 @@
-LNiArCl,ddG,Pol,NBON1,NBOC4
-L9,0.92,226.7,-0.428,-0.612
-L10,0.9,346.4,-0.433,-0.4
-L2,1.63,272.6,-0.434,-0.227
-L11,0.94,296.6,-0.433,-0.402
-L12,1.68,295.1,-0.435,-0.223
-L3,1.74,366,-0.435,-0.221
-L13,1.18,266.9,-0.427,-0.252
-L14,1.58,331.8,-0.432,-0.239
-L15,1.1,328.1,-0.421,-0.051
-L1,0.8,350.5,-0.427,-0.423
-L16,0.86,387,-0.427,-0.419
-L17,0.86,377.2,-0.427,-0.422
-L19,0.77,461.5,-0.427,-0.42
-L18,0.86,385.1,-0.429,-0.429
-L20,0.88,381.9,-0.431,-0.423
-L21,0.65,422.6,-0.428,-0.423
-L22,0.8,469.8,-0.43,-0.433
-L23,0.9,420.2,-0.431,-0.431
-L24,0.73,445.2,-0.43,-0.43
-L25,0.7,478.8,-0.434,-0.288
-L6,1.68,512.4,-0.445,-0.224
-L7,1.49,416.5,-0.444,-0.224
-L8,1.15,442.1,-0.433,-0.224
-L26,1.49,519.9,-0.447,-0.223
-L27,1.45,444.7,-0.435,-0.224
-L28,1.15,304.8,-0.438,-0.23
-L29,1.53,435.15,-0.451,-0.224
-L4,1.58,318.03,-0.445,-0.223
-L5,1.74,342.35,-0.449,-0.2235
diff --git a/databases/Regression/G_predict_dG.csv b/databases/Regression/G_predict_dG.csv
deleted file mode 100644
index ea064d6..0000000
--- a/databases/Regression/G_predict_dG.csv
+++ /dev/null
@@ -1,45 +0,0 @@
-Label,N%VBp,N%VBd,NdG
-01_Zr,-1.0481,-2.6886,-1.675
-02_Zr,-2.9512,-2.1137,-3.188
-03_Zr,-2.7522,-1.4048,-1.950
-04_Zr,-1.6501,-1.9787,-1.950
-05_Zr,-1.0041,-1.4088,-1.331
-06_Zr,-0.7321,-1.7627,-0.919
-07_Zr,-0.7171,-1.1428,-0.919
-08_Zr,0.3410,-0.8889,-0.438
-09_Zr,0.8550,0.1410,-0.025
-10_Zr,0.9360,-0.3789,0.181
-11_Zr,-1.8341,-1.0988,-1.607
-12_Zr,-1.6651,-0.6739,-0.988
-13_Zr,-0.7021,-0.5299,-0.300
-14_Zr,-0.1511,-0.8129,-0.369
-15_Zr,-0.6801,-0.8669,-0.506
-16_Zr,-0.4231,-0.1270,-0.369
-17_Zr,-1.0111,-0.5709,-0.988
-18_Zr,0.4220,-0.0310,0.456
-19_Zr,-0.3861,0.4740,0.181
-20_Zr,0.8330,0.3810,0.388
-21_Zr,0.5250,0.0830,0.456
-22_Zr,0.6350,0.8539,0.869
-23_Zr,0.6940,0.7309,1.075
-24_Zr,0.3630,0.9259,0.594
-25_Zr,0.8190,0.9829,0.663
-26_Zr,0.5470,0.6989,0.388
-27_Zr,0.5910,0.8289,0.663
-28_Zr,0.2230,0.9619,1.144
-29_Zr,0.5320,0.7519,0.113
-30_Zr,0.6280,0.6309,0.456
-31_Zr,0.4660,0.3970,0.525
-32_Zr,0.8040,0.3450,0.250
-33_Zr,1.1270,1.1419,1.144
-34_Zr,0.7300,0.8519,1.075
-35_Zr,0.5690,0.7129,0.731
-36_Zr,0.3260,0.4570,0.456
-37_Zr,0.7970,0.5709,0.319
-38_Zr,0.7230,0.7329,0.869
-39_Zr,0.6790,0.7189,0.731
-40_Zr,0.6790,0.7189,0.800
-41_Zr,0.7230,0.7369,0.869
-42_Zr,-0.0480,0.9819,0.250
-43_Zr,0.7160,0.7349,0.869
-44_Zr,0.4730,0.9329,1.006
diff --git a/databases/Regression/H_predict_ln-k.csv b/databases/Regression/H_predict_ln-k.csv
deleted file mode 100644
index a8a980a..0000000
--- a/databases/Regression/H_predict_ln-k.csv
+++ /dev/null
@@ -1,45 +0,0 @@
-Coupling,ln(k)_rate,NBO-C1 C=O_anion_boltz,Vbur-2.0A_anion_boltz,IR-freq-C=O_interm_boltz,Sterimol-B1-N1-C4_amine_boltz
-Ac13-N16,-4.216512196,0.83572,87.29720039,1739.45434,1.925297439
-Ac9-N9,-3.998125704,0.78197,88.06239393,1763.976767,2.112935897
-Ac17-N14,-3.830443018,0.81354,88.25029965,1766.764619,1.925841458
-Ac5-N6,-3.610068274,0.81847,89.5751324,1773.928111,1.796887292
-Ac13-N1,-3.429596856,0.83572,87.29720039,1739.45434,1.741608587
-Ac17-N5,-3.39620984,0.81354,88.25029965,1766.764619,1.985045364
-Ac7-N14,-3.379925246,0.79893466,88.51134675,1785.707933,1.925841458
-Ac6-N15,-2.758291418,0.826300002,88.91026904,1773.605116,1.746078034
-Ac5-N2,-2.569158202,0.81847,89.5751324,1773.928111,1.7
-Ac6-N4,-2.167180456,0.826300002,88.91026904,1773.605116,1.808569748
-Ac17-N6,-1.973641123,0.81354,88.25029965,1766.764619,1.796887292
-Ac4-N7,-1.23048791,0.78317,90.21519914,1766.784698,1.7505709
-Ac5-N15,-2.640858952,0.81847,89.5751324,1773.928111,1.746078034
-Ac4-N3,-1.100363822,0.78317,90.21519914,1766.784698,1.852308703
-Ac17-N2,-0.716313459,0.81354,88.25029965,1766.764619,1.7
-Ac1-N10,-0.522982554,0.791253592,88.01249792,1790.916724,2.003152874
-Ac17-N3,-0.482481151,0.81354,88.25029965,1766.764619,1.852308703
-Ac15-N5,-0.442077227,0.74986,87.20359145,1762.585214,1.985045364
-Ac20-N11,-0.396009949,0.75925,87.23678412,1747.969794,2.011602607
-Ac22-N11,-0.286749174,0.76646,88.08682597,1796.504207,2.011602607
-Ac4-N2,-0.284885985,0.78317,90.21519914,1766.784698,1.7
-Ac16-N1,-0.262729331,0.78459,87.30201412,1749.246673,1.741608587
-Ac1-N12,-0.232499684,0.791253592,88.01249792,1790.916724,1.732529755
-Ac7-N15,-0.127492521,0.79893466,88.51134675,1785.707933,1.746078034
-Ac21-N9,0.068779515,0.76071,87.23029979,1749.692406,2.112935897
-Ac17-N15,0.114756237,0.81354,88.25029965,1766.764619,1.746078034
-Ac19-N8,0.140022778,0.793809422,87.94079776,1788.65116,1.7
-Ac9-N6,0.20859828,0.78197,88.06239393,1763.976767,1.796887292
-Ac1-N6,0.449354394,0.791253592,88.01249792,1790.916724,1.796887292
-Ac15-N16,0.821452441,0.74986,87.20359145,1762.585214,1.925297439
-Ac22-N14,0.975954893,0.76646,88.08682597,1796.504207,1.925841458
-Ac11-N10,1.058796732,0.71018,89.13534691,1772.145482,2.003152874
-Ac18-N12,1.276591096,0.74463,87.16652038,1732.108671,1.732529755
-Ac15-N15,1.397938801,0.74986,87.20359145,1762.585214,1.746078034
-Ac10-N11,1.578359957,0.75914,88.56782184,1806.896811,2.011602607
-Ac12-N6,1.58314527,0.7461,87.12254479,1748.274241,1.796887292
-Ac8-N3,1.584899288,0.7705,87.17531194,1742.109174,1.852308703
-Ac8-N13,1.644438194,0.7705,87.17531194,1742.109174,1.744693151
-Ac12-N3,1.787090252,0.7461,87.12254479,1748.274241,1.852308703
-Ac2-N8,1.799123951,0.788327506,87.16257405,1789.566069,1.7
-Ac3-N7,1.91348288,0.78027,87.3864621,1768.921645,1.7505709
-Ac2-N13,1.963307926,0.788327506,87.16257405,1789.566069,1.744693151
-Ac8-N6,2.059959238,0.7705,87.17531194,1742.109174,1.796887292
-Ac14-N13,2.305251535,0.81384,87.37861902,1799.56293,1.744693151
diff --git a/databases/Regression/H_predict_ln-k_External-test.csv b/databases/Regression/H_predict_ln-k_External-test.csv
deleted file mode 100644
index 1d20176..0000000
--- a/databases/Regression/H_predict_ln-k_External-test.csv
+++ /dev/null
@@ -1,8 +0,0 @@
-Coupling,Acid,Amine,ln(k)_rate,NBO-C1 C=O_anion_boltz,Vbur-2.0A_anion_boltz,IR-freq-C=O_interm_boltz,Sterimol-B1-N1-C4_amine_boltz
-AcA-NA,AcA,NA,2.693951277,0.779679977,88.00001653,1786.669247,1.943601516
-AcC-NC,AcC,NC,-1.935168053,0.82311976,89.32796206,1774.825805,1.731845988
-AcE-NE,AcE,NE,-4.107429802,0.77847,90.37310924,1769.927622,1.751976453
-AcD-ND,AcD,ND,-3.604538306,0.797451034,88.37196693,1789.539988,2.133757334
-AcB-NB_endo,AcB,NB_endo,-1.816154626,0.79147,87.85456854,1790.865818,1.965330004
-AcB-NB_exo,AcB,NB_exo,-0.200892942,0.79147,87.85456854,1790.865818,2.225176007
-Sunitinib,Sunitinib-acid,Sunitinib-amine,-5.698794933,0.84923,87.34197071,1728.941424,1.744036664
diff --git a/databases/Regression/Hvapor.csv b/databases/Regression/Hvapor.csv
deleted file mode 100644
index b854af0..0000000
--- a/databases/Regression/Hvapor.csv
+++ /dev/null
@@ -1,134 +0,0 @@
-Name,IF,g3,SS,SGBP,Hardness,Hvapor
-3-Chlorobiphenyl,5155.712182,169.0205792,69.91409,637.09491,0.308859,74.3
-4-Chlorobiphenyl,5155.573881,148.1919051,69.81467,637.06127,0.289335,71.6
-"2,2prime-Dichlorobiphenyl",7335.521412,164.1925843,55.2655,740.609,0.335502,72.6
-"2,3-Dichlorobiphenyl",7335.438844,164.6415871,55.21398,740.59158,0.318685,73.4
-"2,3prime-Dichlorobiphenyl",7335.655698,167.8778325,55.29424,740.63454,0.315586,77.8
-"2,4-Dichlorobiphenyl",7335.641197,165.6496185,55.28842,740.63601,0.311422,75.4
-"2,4prime-Dichlorobiphenyl",7335.640527,165.9752906,55.28626,740.63179,0.310096,76.5
-"3,3prime-Dichlorobiphenyl",7335.714669,152.9047235,55.32234,740.65414,0.304095,81
-"3,4-Dichlorobiphenyl",7335.512128,170.535367,55.24334,740.61529,0.300158,79.5
-"3,4prime-Dichlorobiphenyl",7335.701089,170.5697235,55.31604,740.65343,0.299372,82
-"4,4prime-Dichlorobiphenyl",7335.696206,152.499661,55.31261,740.65411,0.294904,81.4
-"2,2prime,3-Trichlorobiphenyl",9515.298642,164.2199363,40.58878,844.12292,0.326144,79.9
-"2,2prime,4-Trichlorobiphenyl",9515.525733,165.3396919,40.67061,844.17128,0.322233,81.6
-"2,2prime,5-Trichlorobiphenyl",9515.500686,164.435106,40.66656,844.17104,0.319932,80.2
-"2,2prime,6-Trichlorobiphenyl",9515.278867,163.8863863,40.5862,844.11483,0.328725,81
-"2,3,3prime-Trichlorobiphenyl",9515.445446,168.3617765,40.62538,844.15274,0.31486,93.7
-"2,3,4prime-Trichlorobiphenyl",9515.427448,166.398345,40.61676,844.14925,0.308782,81
-"2,3,4-Trichlorobiphenyl",9515.236587,165.856837,40.53959,844.10799,0.310051,88.6
-"2,3,6-Trichlorobiphenyl",9515.324123,161.2430067,40.5817,844.13283,0.325741,89.2
-"2,3prime,4prime-Trichlorobiphenyl",9515.444325,170.4039162,40.62284,844.15324,0.306806,88.3
-"2,3prime,4-Trichlorobiphenyl",9515.6454,169.8209056,40.69695,844.19576,0.307532,93.2
-"2,3prime,5prime-Trichlorobiphenyl",9515.649336,169.4610405,40.69915,844.19595,0.312026,83.3
-"2,3prime,5-Trichlorobiphenyl",9515.631744,167.8875673,40.69662,844.19674,0.307074,89.4
-"2,4,4prime-Trichlorobiphenyl",9515.633487,167.4232605,40.69007,844.19296,0.302183,89.3
-"2,4prime,5-Trichlorobiphenyl",9515.616439,166.3854901,40.68855,844.19346,0.302775,91.2
-"2,4prime,6-Trichlorobiphenyl",9515.582262,161.255774,40.66872,844.17797,0.324646,82.9
-"2,2prime,3,3prime-Tetrachlorobiphenyl",11695.07044,167.3085976,25.91035,947.63595,0.323373,94.7
-"2,2prime,3,4prime-Tetrachlorobiphenyl",11695.2987,165.3969102,25.99256,947.68401,0.319205,95.2
-"2,2prime,3,4-Tetrachlorobiphenyl",11695.08684,165.7189556,25.913,947.63845,0.32085,90.5
-"2,2prime,3,5prime-Tetrachlorobiphenyl",11695.27001,166.4022422,25.98919,947.68446,0.316382,84.4
-"2,2prime,3,6prime-Tetrachlorobiphenyl",11695.04431,166.5816928,25.90769,947.62653,0.32261,85.9
-"2,2prime,3,6-Tetrachlorobiphenyl",11695.01832,165.5896906,25.90489,947.62832,0.319817,80.5
-"2,2prime,4,4prime-Tetrachlorobiphenyl",11695.52402,167.0179323,26.07476,947.73262,0.31565,90.3
-"2,2prime,4,5prime-Tetrachlorobiphenyl",11695.49482,166.0880929,26.07103,947.7327,0.31349,87.4
-"2,2prime,4,5-Tetrachlorobiphenyl",11695.31029,166.1007926,25.99886,947.69279,0.313979,90.8
-"2,2prime,4,6prime-Tetrachlorobiphenyl",11695.28311,165.5097849,25.98989,947.67602,0.322027,86.5
-"2,2prime,4,6-Tetrachlorobiphenyl",11695.27399,165.444819,25.98936,947.67806,0.323273,81.2
-"2,2prime,5,5prime-Tetrachlorobiphenyl",11695.47214,166.3544905,26.06804,947.73345,0.315542,84.5
-"2,2prime,5,6prime-Tetrachlorobiphenyl",11695.26357,165.227467,25.98902,947.67761,0.317777,84.9
-"2,2prime,6,6prime-Tetrachlorobiphenyl",11694.95671,167.9463202,25.89401,947.60383,0.328837,79.4
-"2,3,3prime,4-Tetrachlorobiphenyl",11695.23905,169.8755452,25.9504,947.66888,0.306861,102.8
-"2,3,4,4prime-Tetrachlorobiphenyl",11695.22274,167.6759879,25.9417,947.66533,0.3103,98.6
-"2,3,4prime,5-Tetrachlorobiphenyl",11695.41439,166.8161899,26.01938,947.71246,0.301501,94.1
-"2,3,4prime,6-Tetrachlorobiphenyl",11695.32217,162.8301467,25.98706,947.69192,0.317453,91.7
-"2,3,5,6-Tetrachlorobiphenyl",11695.0775,162.5666152,25.90012,947.6482,0.319013,97.8
-"2,3prime,4,4prime-Tetrachlorobiphenyl",11695.43728,172.1000475,26.02608,947.71436,0.29923,93
-"2,3prime,4,5-Tetrachlorobiphenyl",11695.44175,170.0505039,26.02825,947.71858,0.301156,96.6
-"2,3prime,4,6-Tetrachlorobiphenyl",11695.5705,164.2965046,26.07345,947.74146,0.320791,90.3
-"2,3prime,4prime,5prime-Tetrachlorobiphenyl",11695.22789,171.6948526,25.94403,947.66794,0.303486,92.4
-"2,3prime,4prime,6-Tetrachlorobiphenyl",11695.37392,164.920145,26.0022,947.69828,0.327105,92.8
-"2,4,4prime,5-Tetrachlorobiphenyl",11695.43506,168.1527683,26.02069,947.71564,0.296694,94.4
-"2,4,4prime,6-Tetrachlorobiphenyl",11695.57257,162.807453,26.07228,947.74159,0.32775,92.4
-"2,2prime,3,3prime,6-Pentachlorobiphenyl",13874.78063,168.4088102,11.22441,1051.13979,0.315717,89.2
-"2,2prime,3,4,4prime-Pentachlorobiphenyl",13875.08235,167.3613914,11.31735,1051.19997,0.314604,100.2
-"2,2prime,3,4,5-Pentachlorobiphenyl",13874.84998,167.3450617,11.23494,1051.15461,0.312777,93.1
-"2,2prime,3,4,5prime-Pentachlorobiphenyl",13875.06534,169.9550736,11.31428,1051.20028,0.311786,99.6
-"2,2prime,3,4,6-Pentachlorobiphenyl",13874.80452,167.1856464,11.22799,1051.14516,0.315143,89
-"2,2prime,3,4,6prime-Pentachlorobiphenyl",13874.82506,169.5463646,11.23115,1051.14093,0.322795,88.6
-"2,2prime,3,4prime,5-Pentachlorobiphenyl",13875.27176,167.1139448,11.39391,1051.24779,0.311239,96
-"2,2prime,3,4prime,5prime-Pentachlorobiphenyl",13875.07663,168.797409,11.32233,1051.20669,0.311342,96.3
-"2,2prime,3,4prime,6-Pentachlorobiphenyl",13875.02057,167.1296407,11.30775,1051.18948,0.314736,89.2
-"2,2prime,3,4prime,6prime-Pentachlorobiphenyl",13875.02647,168.7462183,11.30823,1051.18915,0.319016,96.3
-"2,2prime,3,5,5prime-Pentachlorobiphenyl",13875.24555,168.6768152,11.3904,1051.24861,0.309126,97
-"2,2prime,3,5,6-Pentachlorobiphenyl",13874.77244,166.9308438,11.22197,1051.14319,0.313579,88.5
-"2,2prime,3,5prime,6-Pentachlorobiphenyl",13874.99007,167.4162278,11.30653,1051.19108,0.311519,92.3
-"2,2prime,4,4prime,5-Pentachlorobiphenyl",13875.30721,167.8665894,11.40304,1051.25421,0.308118,102.3
-"2,2prime,4,4prime,6-Pentachlorobiphenyl",13875.26522,167.1082938,11.39311,1051.23907,0.317971,92.1
-"2,2prime,4,5prime,6-Pentachlorobiphenyl",13875.24554,168.2990796,11.39137,1051.2407,0.314193,91.6
-"2,3,3prime,4,4prime-Pentachlorobiphenyl",13875.01676,172.6026882,11.27849,1051.18719,0.298493,106.7
-"2,3,3prime,4,5-Pentachlorobiphenyl",13875.00463,170.2657609,11.27272,1051.18534,0.301195,106.9
-"2,3,3prime,4prime,6-Pentachlorobiphenyl",13875.1199,166.5543,11.32009,1051.2123,0.312923,97.6
-"2,3,3prime,5,6-Pentachlorobiphenyl",13875.07282,165.6849313,11.30666,1051.20743,0.312054,97.4
-"2,3,3prime,5prime,6-Pentachlorobiphenyl",13875.30319,168.7529893,11.39219,1051.25271,0.314209,94.7
-"2,3,4,4prime,5-Pentachlorobiphenyl",13874.98885,168.655523,11.26412,1051.1818,0.296464,107.1
-"2,3,4,4prime,6-Pentachlorobiphenyl",13875.10354,164.5190796,11.31064,1051.20919,0.312491,97.4
-"2,3,4prime,5,6-Pentachlorobiphenyl",13875.07259,164.2813835,11.3054,1051.20741,0.313051,96.9
-"2,3prime,4,4prime,5-Pentachlorobiphenyl",13875.23828,172.78367,11.35594,1051.23659,0.293544,107.6
-"2,3prime,4,4prime,5prime-Pentachlorobiphenyl",13875.22867,173.3727316,11.3518,1051.2307,0.29644,104.4
-"2,3prime,4,4prime,6-Pentachlorobiphenyl",13875.36836,166.6443724,11.40535,1051.2618,0.315606,102.2
-"2,3prime,4,5,5prime-Pentachlorobiphenyl",13875.43885,174.1941881,11.4333,1051.2804,0.298342,106.2
-"2,3prime,4,5prime,6-Pentachlorobiphenyl",13875.55054,168.7036966,11.47728,1051.30229,0.316985,99.7
-"2,2prime,3,3prime,4,5-Hexachlorobiphenyl",16054.6202,170.5395175,-3.44244,1154.66762,0.309878,99.3
-"2,2prime,3,3prime,4,5prime-Hexachlorobiphenyl",16054.82717,171.0126693,-3.36178,1154.71509,0.309296,113.2
-"2,2prime,3,3prime,4,6-Hexachlorobiphenyl",16054.55787,170.5150892,-3.45212,1154.65659,0.311362,96.6
-"2,2prime,3,3prime,4,6prime-Hexachlorobiphenyl",16054.56704,171.1389442,-3.45169,1154.65443,0.313208,101.1
-"2,2prime,3,3prime,5,6-Hexachlorobiphenyl",16054.52794,170.1167544,-3.45694,1154.6549,0.309787,92.1
-"2,2prime,3,3prime,5,6prime-Hexachlorobiphenyl",16054.75959,171.9335402,-3.37341,1154.70383,0.308523,97
-"2,2prime,3,4,4prime,5-Hexachlorobiphenyl",16054.85109,169.0291539,-3.36093,1154.71621,0.307258,105.3
-"2,2prime,3,4,4prime,5prime-Hexachlorobiphenyl",16054.8713,171.7245911,-3.3532,1154.72236,0.3068,103.1
-"2,2prime,3,4,4prime,6prime-Hexachlorobiphenyl",16054.81959,171.1619546,-3.36622,1154.70416,0.317008,100.9
-"2,2prime,3,4,5,5prime-Hexachlorobiphenyl",16054.82313,170.9254463,-3.36296,1154.71762,0.305207,106.2
-"2,2prime,3,4,5,6prime-Hexachlorobiphenyl",16054.58379,171.0352298,-3.44661,1154.65847,0.315558,94.6
-"2,2prime,3,4,5prime,6-Hexachlorobiphenyl",16054.77747,170.1228797,-3.3701,1154.70776,0.307336,96.5
-"2,2prime,3,4prime,5,5prime-Hexachlorobiphenyl",16055.06198,171.1729166,-3.27582,1154.77114,0.304507,106.8
-"2,2prime,3,4prime,5prime,6-Hexachlorobiphenyl",16054.80102,170.3243158,-3.36053,1154.71353,0.307313,97.1
-"2,2prime,3,5,5prime,6-Hexachlorobiphenyl",16054.72894,169.7106783,-3.37572,1154.70605,0.306239,92
-"2,2prime,4,4prime,5,5prime-Hexachlorobiphenyl",16055.09682,171.7762967,-3.26647,1154.77763,0.301829,103.5
-"2,2prime,4,4prime,5,6prime-Hexachlorobiphenyl",16055.04784,170.6814269,-3.27566,1154.76292,0.310128,96.9
-"2,2prime,4,4prime,6,6prime-Hexachlorobiphenyl",16054.92337,171.3002766,-3.30174,1154.72976,0.318433,96.3
-"2,3,3prime,4,4prime,5-Hexachlorobiphenyl",16054.78774,172.987699,-3.39846,1154.70341,0.293498,112.6
-"2,3,3prime,4,4prime,6-Hexachlorobiphenyl",16054.90591,168.3754262,-3.35535,1154.7297,0.30848,110.7
-"2,3,3prime,4prime,5,6-Hexachlorobiphenyl",16054.87259,168.089484,-3.36014,1154.72817,0.308935,106.7
-"2,3,3prime,4prime,5prime,6-Hexachlorobiphenyl",16054.91165,170.9925398,-3.35345,1154.72874,0.3116,111.3
-"2,3,3prime,5,5prime,6-Hexachlorobiphenyl",16055.05573,170.1720846,-3.28907,1154.76841,0.310357,104.2
-"2,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",16055.03884,176.3832176,-3.31701,1154.75425,0.291187,112.2
-"3,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",16054.70244,162.1229821,-3.46078,1154.68908,0.270349,112.2
-"2,2prime,3,3prime,4,4prime,5-Heptachlorobiphenyl",18234.40812,172.9446809,-18.11883,1258.18313,0.305917,116
-"2,2prime,3,3prime,4,5,5prime-Heptachlorobiphenyl",18234.60175,175.822325,-18.04087,1258.23197,0.303164,117.2
-"2,2prime,3,3prime,4,5,6prime-Heptachlorobiphenyl",18234.33817,174.2835635,-18.12807,1258.17205,0.305931,103.3
-"2,2prime,3,3prime,4,5prime,6-Heptachlorobiphenyl",18234.54779,174.7450415,-18.04948,1258.22089,0.30485,114.3
-"2,2prime,3,3prime,4,5prime,6prime-Heptachlorobiphenyl",18234.31429,172.6279693,-18.13321,1258.16957,0.309094,102.9
-"2,2prime,3,3prime,4,6,6prime-Heptachlorobiphenyl",18234.20749,174.1724197,-18.14828,1258.14662,0.306772,100.8
-"2,2prime,3,3prime,5,5prime,6-Heptachlorobiphenyl",18234.5134,174.5406211,-18.05506,1258.21901,0.303623,105.5
-"2,2prime,3,3prime,5,6,6prime-Heptachlorobiphenyl",18234.15973,173.8037876,-18.1534,1258.14497,0.304357,96.3
-"2,2prime,3,4,4prime,5,5prime-Heptachlorobiphenyl",18234.64406,173.2789804,-18.03027,1258.2396,0.300834,111.9
-"2,2prime,3,4,4prime,5,6-Heptachlorobiphenyl",18234.28546,170.5541327,-18.14152,1258.16462,0.310049,102
-"2,2prime,3,4,4prime,5,6prime-Heptachlorobiphenyl",18234.58979,172.8373218,-18.04289,1258.22168,0.30899,102.8
-"2,2prime,3,4,4prime,5prime,6-Heptachlorobiphenyl",18234.58923,172.4543043,-18.03715,1258.23019,0.303741,113.1
-"2,2prime,3,4,5,5prime,6-Heptachlorobiphenyl",18234.27539,172.0308414,-18.14321,1258.16635,0.305181,99.6
-"2,2prime,3,4prime,5,6,6prime-Heptachlorobiphenyl",18234.42097,172.7101508,-18.06808,1258.19507,0.312289,97.9
-"2,3,3prime,4,4prime,5,5prime-Heptachlorobiphenyl",18234.59722,177.7146302,-18.0722,1258.22136,0.291394,122.1
-"2,3,3prime,4,4prime,5,6-Heptachlorobiphenyl",18234.41131,170.1095517,-18.12852,1258.18896,0.306361,115.7
-"2,3,3prime,4,4prime,5prime,6-Heptachlorobiphenyl",18234.68176,172.6792419,-18.03009,1258.2459,0.314961,120.5
-"2,3,3prime,4,5,5prime,6-Heptachlorobiphenyl",18234.58398,172.1093579,-18.0564,1258.22944,0.307779,113.5
-"2,3,3prime,4prime,5,5prime,6-Heptachlorobiphenyl",18234.67484,172.4567714,-18.03453,1258.24471,0.309846,113.2
-"2,2prime,3,3prime,4,4prime,5,5prime-Octachlorobiphenyl",20414.1755,177.9300787,-32.79535,1361.70072,0.303443,119.6
-"2,2prime,3,3prime,4,4prime,5,6-Octachlorobiphenyl",20413.84621,174.6183968,-32.90183,1361.62951,0.306669,117.3
-"2,2prime,3,3prime,4,4prime,5,6prime-Octachlorobiphenyl",20414.10984,176.7772297,-32.80534,1361.6888,0.302633,111.4
-"2,2prime,3,4,4prime,5,5prime,6-Octachlorobiphenyl",20414.07494,174.2654908,-32.81116,1361.68864,0.300469,110.7
-"2,2prime,3,4,4prime,5,6,6prime-Octachlorobiphenyl",20413.94504,174.6627458,-32.83826,1361.65433,0.307275,104.4
-"2,3,3prime,4,4prime,5,5prime,6-Octachlorobiphenyl",20414.2026,174.3967913,-32.80214,1361.70567,0.306906,125.5
-"2,2prime,3,3prime,4,4prime,5,5prime,6-nonachlorobiphenyl",22593.60651,178.7973971,-47.578,1465.14746,0.299508,119
-"2,2prime,3,3prime,4,4prime,5,6,6prime-nonachlorobiphenyl",22593.46606,178.5874206,-47.59849,1465.12114,0.300391,115.4
diff --git a/databases/Regression/LD50_database_cinthia_completed_DFT.csv b/databases/Regression/LD50_database_cinthia_completed_DFT.csv
deleted file mode 100644
index 26c2772..0000000
--- a/databases/Regression/LD50_database_cinthia_completed_DFT.csv
+++ /dev/null
@@ -1,38 +0,0 @@
-code_name,LOGID50,E_HOMO(N-1),p2p(R)_BCP2,p2p(R)_BCP5,Q_Hirshfeld_H4,Qyy_C1,sum_q-meta
-1,0.696558984,0.2339,0.2779,0.5018,0.2865,0.5909,0.1545
-2,0.326139878,0.4825,0.4472,0.4067,0.4444,0.8433,0.1545
-3,0.612342917,0.4686,0.3596,0.2093,0.5322,0.7446,0.1545
-4,0.410553326,0.5907,0.3466,0.5315,0.5263,0.5658,0.1545
-5,0.838673597,0.9861,0.3207,0.2235,0.2982,0.8673,0.1545
-6,0.262319889,0.2605,0.3237,0.2426,0.614,0.7131,0.1545
-7,0.481084282,0.1785,0.3396,0.5898,0.4035,0.5904,0.1545
-8,0.44437134,0.4293,0.5289,0.1819,0.5673,0.7351,0.1637
-9,0.428515034,0.5032,0.6763,0.2509,0.4854,0.9249,0.1545
-10,0.789723008,1,0.3367,0.371,0.538,0.7306,0.7679
-11,0.615764195,0.9173,0.4333,0.4958,0.2456,0.6034,0.1584
-12,1,0.604,0.4721,0.5826,0.2398,0.6009,0.7978
-13,0.719060465,0.7468,0.2839,0.4863,0.2105,0.6264,0.1545
-14,0.69734851,0.2679,0.3486,0.4851,0.1637,0.654,0.1545
-15,0.570234884,0.7312,0.7918,0.2497,0.0819,0.9389,0.1545
-16,0.733535101,0.6922,0.8088,0.3888,0.4971,0.7021,1
-17,0.773340351,0.6269,0.2629,0.5137,0,0.7206,0.1545
-18,0.068096585,0.0345,0.011,0.3853,0.6023,0.7561,0.1545
-19,0.870517797,0.6888,0.2789,0,0.655,0.696,0.971
-20,0.38120929,0.6698,0.3586,0.5815,0.4152,0.5909,0.1545
-21,0.169221659,0.2701,0.0378,0.4566,0.5614,0.7646,0
-22,0.437068228,0.8335,1,0.1748,0.4444,0.8753,0.3211
-23,0.452924535,0.344,0.0269,0.3757,0.345,0.7907,0.1545
-24,0.497006382,0.0974,0,0.39,0.4094,0.7997,0.1545
-25,0.467859728,0.2404,0.005,0.3686,0.3977,0.7937,0.1545
-26,0.422462004,0.1104,0.0329,0.4304,0.3977,0.7952,0.1545
-27,0.442068557,0.6536,0.6683,1,0.5029,0.5719,0.7572
-28,0.596091848,0.8691,0.9382,0.2913,0.0351,0.9935,0.1545
-29,0.021317192,0.5643,0.5767,0.1344,0.7661,0.69,0.2438
-30,0.204750313,0.8416,0.6155,0.0392,1,0.6435,0.5651
-31,0.496019475,0.1724,0.0528,0.3543,0.3509,0.8097,0.1545
-32,0.48555826,0.4666,0.0329,0.3888,0.3509,0.8072,0.1545
-33,0.470623067,0.161,0.0369,0.3853,0.3509,0.8107,0.1545
-34,0.439765774,0.11,0.0209,0.39,0.3918,0.7962,0.1545
-35,0.357523521,0.6883,0.2341,0.1843,0.3626,0.8042,0.1545
-36,0.46720179,0.7099,0.6833,0.2176,0.731,0.7591,0.9068
-37,0.36857688,0.4886,0.7181,0.264,0.5556,0.8398,0.9193
diff --git a/databases/Regression/heck-data-conformers_predict_ddG.csv b/databases/Regression/heck-data-conformers_predict_ddG.csv
deleted file mode 100644
index 26da26a..0000000
--- a/databases/Regression/heck-data-conformers_predict_ddG.csv
+++ /dev/null
@@ -1,51 +0,0 @@
-name,rr_ddg,P2_NMR_cmax,P2_Pd_bond_occ_boltz,NoPd_P_R2_bond_eng_Max_boltz
-pp000008e-PdCl2,1.89,119.5496,1.855058774,-0.471816289
-pp000009-PdCl2,1.81,124.9492,1.855488894,-0.471236586
-pp000015-PdCl2,0.78,106.5721,1.865416964,-0.506607929
-pp000027-PdCl2,0.79,128.6403,1.856708575,-0.485490914
-pp000033-PdCl2,0.7,135.926,1.856033301,-0.477790236
-pp000036-PdCl2,1.82,118.3607,1.855574554,-0.475830007
-pp000052-PdCl2,0.1,144.0995,1.847803433,-0.467383064
-pp000061-PdCl2,1.51,136.6811,1.854237607,-0.466459839
-pp000062-PdCl2,2.21,131.3428,1.855087144,-0.468212281
-pp000068-PdCl2,-0.28,163.7079,1.865903066,-0.471181144
-pp000076e-PdCl2,1.66,124.0337,1.856027292,-0.470076035
-pp000098-PdCl2,1.3,128.3533,1.854267677,-0.462852134
-pp000103-PdCl2,0.1,144.5939,1.854177035,-0.46986205
-pp000105-PdCl2,0.8,90.1441,1.847976938,-0.483745866
-pp000118-PdCl2,1.14,115.6122,1.853070601,-0.481229114
-pp000130-PdCl2,2.08,122.4291,1.854489888,-0.470482772
-pp000132-PdCl2,2.78,124.9358,1.854479713,-0.470478167
-pp000149-PdCl2,0.27,142.0841,1.847694304,-0.457761156
-pp000248-PdCl2,2.75,124.5186,1.853849856,-0.468748421
-pp000429-PdCl2,-0.25,128.7173,1.848055984,-0.475322516
-pp000436-PdCl2,0.76,130.2675,1.846283252,-0.474217852
-pp000437-PdCl2,1.85,129.021,1.854875299,-0.457539249
-pp000443-PdCl2,2.12,122.0146,1.855716696,-0.47086337
-pp000444-PdCl2,2.36,121.5834,1.845829176,-0.448926013
-pp000446-PdCl2,2.67,135.3521,1.850403384,-0.450617463
-pp000447-PdCl2,2.06,142.1663,1.853110671,-0.447782667
-pp000449-PdCl2,2.68,139.0821,1.849834006,-0.449086478
-pp000458-PdCl2,1.31,133.6596,1.854429469,-0.473581462
-pp000462-PdCl2,2.38,107.181,1.843874115,-0.463041313
-pp000473-PdCl2,1.7,125.2911,1.856428288,-0.47671922
-pp000477-PdCl2,1.91,126.4719,1.855156565,-0.474376994
-pp000478-PdCl2,0.88,90.6469,1.85801,-0.51523
-pp000479e-PdCl2,1.23,122.4695,1.854224287,-0.478178572
-pp000485-PdCl2,1.57,131.9912,1.854267488,-0.474836906
-pp000515-PdCl2,2.16,137.5075,1.853207597,-0.443548082
-pp000532-PdCl2,0.57,116.5267,1.845909872,-0.482764936
-pp000533-PdCl2,1.44,115.2347,1.847748806,-0.476259668
-pp000534-PdCl2,1.27,144.4371,1.849771246,-0.455467427
-pp000544-PdCl2,1.11,132.1183,1.855817553,-0.470072249
-pp000565-PdCl2,1.25,99.4857,1.862016914,-0.496614721
-pp000567-PdCl2,1.13,134.3799,1.854950208,-0.474813286
-pp000569-PdCl2,1.28,91.8172,1.85647872,-0.512577763
-pp000570e-PdCl2,-0.18,140.7159,1.84908359,-0.466869423
-pp000571e-PdCl2,-0.02,141.9788,1.847829674,-0.461280189
-pp000572e-PdCl2,0.19,143.1365,1.847825752,-0.463930094
-pp000573-PdCl2,0.98,122.3893,1.848980723,-0.464487844
-pp000574-PdCl2,1.93,121.1554,1.85439167,-0.470466443
-pp000575e-PdCl2,1.93,120.2505,1.855216675,-0.471258335
-pp000576e-PdCl2,0.24,143.281,1.850875803,-0.465270975
-pp000597-PdCl2,2.31,133.2362,1.851427198,-0.4402971
diff --git a/databases/Regression/logKOW_DFT.csv b/databases/Regression/logKOW_DFT.csv
deleted file mode 100644
index 760e18e..0000000
--- a/databases/Regression/logKOW_DFT.csv
+++ /dev/null
@@ -1,134 +0,0 @@
-Name,Ig,g1,g2, EA,Hardness,logKOW
-3-Chlorobiphenyl,5.13574889,17.82470569,-76.91025879,-0.00572,0.308859,4.66
-4-Chlorobiphenyl,2.91356669,20.03927281,-59.33957148,0.002822,0.289335,4.63
-"2,2prime-Dichlorobiphenyl",4.0178056,19.18045882,-70.38324964,-0.019824,0.335502,4.72
-"2,3-Dichlorobiphenyl",4.53552049,20.08300447,-73.70587773,-0.007351,0.318685,4.99
-"2,3prime-Dichlorobiphenyl",4.5840512,18.90054298,-74.10880025,-0.00537,0.315586,4.84
-"2,4-Dichlorobiphenyl",4.65446046,19.8134884,-74.5120589,-0.005353,0.311422,5.15
-"2,4prime-Dichlorobiphenyl",4.67962314,19.73878835,-74.62298025,-0.005297,0.310096,5.09
-"3,3prime-Dichlorobiphenyl",3.20883346,21.16007003,-64.36637364,0.003869,0.304095,5.27
-"3,4-Dichlorobiphenyl",5.12489581,18.88874271,-77.54434398,0.001532,0.300158,5.23
-"3,4prime-Dichlorobiphenyl",5.15628383,18.85981367,-77.78839125,0.003393,0.299372,5.15
-"4,4prime-Dichlorobiphenyl",2.97018129,19.63885185,-60.51939164,0.002783,0.294904,5.23
-"2,2prime,3-Trichlorobiphenyl",4.36795152,20.94650308,-72.92212425,-0.009841,0.326144,5.12
-"2,2prime,4-Trichlorobiphenyl",4.13831754,20.39355704,-71.83426614,-0.006663,0.322233,5.39
-"2,2prime,5-Trichlorobiphenyl",4.40010637,20.86142325,-73.20708728,-0.006888,0.319932,5.33
-"2,2prime,6-Trichlorobiphenyl",4.36431741,21.08764683,-72.88163922,-0.011767,0.328725,5.04
-"2,3,3prime-Trichlorobiphenyl",4.40636108,20.10192692,-73.75798017,0.001104,0.31486,5.6
-"2,3,4prime-Trichlorobiphenyl",4.56946133,21.05407227,-74.73160949,0.001372,0.308782,5.29
-"2,3,4-Trichlorobiphenyl",4.51034775,21.21792136,-74.28183002,-0.000303,0.310051,5.68
-"2,3,6-Trichlorobiphenyl",4.31693398,22.39873738,-72.65867227,-0.009291,0.325741,5.44
-"2,3prime,4prime-Trichlorobiphenyl",4.66089565,19.75828102,-75.4540768,0.001829,0.306806,5.71
-"2,3prime,4-Trichlorobiphenyl",4.65979813,19.84783696,-75.36941633,0.003324,0.307532,5.54
-"2,3prime,5prime-Trichlorobiphenyl",4.58384595,19.84633357,-75.03280391,0.003817,0.312026,5.71
-"2,3prime,5-Trichlorobiphenyl",4.58396467,20.27075128,-74.71772822,0.004237,0.307074,5.65
-"2,4,4prime-Trichlorobiphenyl",4.69137095,20.77632299,-75.47095602,0.00339,0.302183,5.71
-"2,4prime,5-Trichlorobiphenyl",4.61497926,21.07779979,-75.01444197,0.004325,0.302775,5.68
-"2,4prime,6-Trichlorobiphenyl",4.36453819,22.33882838,-72.93317957,-0.00843,0.324646,5.24
-"2,2prime,3,3prime-Tetrachlorobiphenyl",3.74885772,20.61237059,-69.9793224,-0.005878,0.323373,5.67
-"2,2prime,3,4prime-Tetrachlorobiphenyl",4.35064275,22.04885525,-73.65187444,-0.000933,0.319205,5.72
-"2,2prime,3,4-Tetrachlorobiphenyl",4.36301245,22.01539609,-73.6336017,-0.002414,0.32085,5.79
-"2,2prime,3,5prime-Tetrachlorobiphenyl",4.2418563,21.24086862,-72.44497428,-0.001135,0.316382,5.73
-"2,2prime,3,6prime-Tetrachlorobiphenyl",4.20806049,21.23300906,-72.25859037,-0.006129,0.32261,4.84
-"2,2prime,3,6-Tetrachlorobiphenyl",4.34027599,22.10096735,-73.53747524,-0.005206,0.319817,4.84
-"2,2prime,4,4prime-Tetrachlorobiphenyl",4.04346311,21.29538199,-72.20078431,0.001924,0.31565,5.94
-"2,2prime,4,5prime-Tetrachlorobiphenyl",4.38082317,21.86746962,-73.97575129,0.001706,0.31349,5.87
-"2,2prime,4,5-Tetrachlorobiphenyl",4.37902501,21.87574426,-73.84215414,0.001058,0.313979,5.69
-"2,2prime,4,6prime-Tetrachlorobiphenyl",4.4086869,22.11858122,-74.10928328,-0.00332,0.322027,5.51
-"2,2prime,4,6-Tetrachlorobiphenyl",4.37027979,22.08740111,-73.64797221,-0.002051,0.323273,5.75
-"2,2prime,5,5prime-Tetrachlorobiphenyl",3.84617112,21.31894383,-70.9940322,-0.001252,0.315542,5.79
-"2,2prime,5,6prime-Tetrachlorobiphenyl",4.15370447,21.78258281,-72.19325364,-0.003508,0.317777,5.55
-"2,2prime,6,6prime-Tetrachlorobiphenyl",3.80384906,20.45048083,-70.76772085,-0.010682,0.328837,5.24
-"2,3,3prime,4-Tetrachlorobiphenyl",4.46604883,21.17072174,-74.85370568,0.007658,0.306861,6.1
-"2,3,4,4prime-Tetrachlorobiphenyl",4.54767661,22.16573297,-75.31055838,-0.001323,0.3103,6.24
-"2,3,4prime,5-Tetrachlorobiphenyl",4.4855991,22.41165416,-75.04550027,0.010664,0.301501,6.1
-"2,3,4prime,6-Tetrachlorobiphenyl",4.32734245,23.41626622,-73.61829784,-0.001791,0.317453,5.76
-"2,3,5,6-Tetrachlorobiphenyl",4.22911502,23.57987827,-73.00024884,-0.001678,0.319013,5.96
-"2,3prime,4,4prime-Tetrachlorobiphenyl",4.70249866,20.74529206,-76.47763717,0.010049,0.29923,5.98
-"2,3prime,4,5-Tetrachlorobiphenyl",4.6048072,21.17799232,-75.72448984,0.010915,0.301156,6.32
-"2,3prime,4,6-Tetrachlorobiphenyl",4.30170251,22.41838777,-73.24336058,0.000913,0.320791,6.03
-"2,3prime,4prime,5prime-Tetrachlorobiphenyl",4.61089176,20.78396819,-75.98832661,0.008879,0.303486,5.98
-"2,3prime,4prime,6-Tetrachlorobiphenyl",4.3634942,22.30392731,-73.66211006,-0.009867,0.327105,5.76
-"2,4,4prime,5-Tetrachlorobiphenyl",4.61144447,22.05347767,-75.80522688,0.010879,0.296694,6.1
-"2,4,4prime,6-Tetrachlorobiphenyl",4.3665329,23.33804267,-73.7316875,-0.006418,0.32775,6.03
-"2,2prime,3,3prime,6-Pentachlorobiphenyl",4.1863772,22.24096911,-73.09918057,0.000114,0.315717,5.6
-"2,2prime,3,4,4prime-Pentachlorobiphenyl",4.40059839,23.01820571,-74.66038258,0.005817,0.314604,6.18
-"2,2prime,3,4,5-Pentachlorobiphenyl",4.30228294,23.07890773,-74.14628918,0.005106,0.312777,6.38
-"2,2prime,3,4,5prime-Pentachlorobiphenyl",4.40262218,21.79648336,-74.63270806,0.005705,0.311786,6.23
-"2,2prime,3,4,6-Pentachlorobiphenyl",4.31767014,23.15353137,-74.20359793,0.003114,0.315143,6.5
-"2,2prime,3,4,6prime-Pentachlorobiphenyl",4.42151715,21.99405263,-74.56845909,-0.002507,0.322795,5.6
-"2,2prime,3,4prime,5-Pentachlorobiphenyl",4.35740265,23.11142997,-74.58998871,0.007244,0.311239,6.32
-"2,2prime,3,4prime,5prime-Pentachlorobiphenyl",4.33063547,22.0830543,-73.89932732,0.006335,0.311342,6.3
-"2,2prime,3,4prime,6-Pentachlorobiphenyl",4.3638865,23.16947108,-74.59224525,0.002647,0.314736,5.87
-"2,2prime,3,4prime,6prime-Pentachlorobiphenyl",4.31443098,22.1154576,-73.92220498,0.002968,0.319016,6.04
-"2,2prime,3,5,5prime-Pentachlorobiphenyl",4.21571479,22.22687538,-73.75551628,0.007027,0.309126,6.32
-"2,2prime,3,5,6-Pentachlorobiphenyl",4.25708071,23.28107655,-74.00765592,0.00207,0.313579,6.06
-"2,2prime,3,5prime,6-Pentachlorobiphenyl",3.99218152,22.49336913,-72.40316032,0.002536,0.311519,5.92
-"2,2prime,4,4prime,5-Pentachlorobiphenyl",4.37830423,22.83255951,-74.72561483,0.008877,0.308118,6.41
-"2,2prime,4,4prime,6-Pentachlorobiphenyl",4.40957176,23.09109752,-74.84040862,0.00547,0.317971,6.23
-"2,2prime,4,5prime,6-Pentachlorobiphenyl",4.35530619,22.34952065,-74.28000601,0.00527,0.314193,6.11
-"2,3,3prime,4,4prime-Pentachlorobiphenyl",4.53063997,21.93392773,-76.2296988,0.014155,0.298493,6.79
-"2,3,3prime,4,5-Pentachlorobiphenyl",4.4187192,22.53195175,-75.28078409,0.014581,0.301195,6.92
-"2,3,3prime,4prime,6-Pentachlorobiphenyl",4.32782159,23.3644818,-74.27304765,0.00393,0.312923,6.2
-"2,3,3prime,5,6-Pentachlorobiphenyl",4.1821962,23.64672111,-73.36424547,0.004676,0.312054,6.41
-"2,3,3prime,5prime,6-Pentachlorobiphenyl",4.41773123,22.194255,-74.8914744,0.004264,0.314209,6.45
-"2,3,4,4prime,5-Pentachlorobiphenyl",4.46547424,23.39376858,-75.67691076,0.014721,0.296464,6.71
-"2,3,4,4prime,6-Pentachlorobiphenyl",4.31161802,24.41845266,-74.24100117,0.006495,0.312491,6.44
-"2,3,4prime,5,6-Pentachlorobiphenyl",4.25977703,24.53932535,-74.01125533,0.00373,0.313051,6.39
-"2,3prime,4,4prime,5-Pentachlorobiphenyl",4.65972057,21.95510347,-76.99238932,0.017295,0.293544,6.57
-"2,3prime,4,4prime,5prime-Pentachlorobiphenyl",4.63300364,21.76295591,-76.91236785,0.016487,0.29644,6.64
-"2,3prime,4,4prime,6-Pentachlorobiphenyl",4.38843425,23.25312717,-74.56765519,0.006905,0.315606,6.4
-"2,3prime,4,5,5prime-Pentachlorobiphenyl",4.5813864,21.33244608,-76.7057889,0.018838,0.298342,6.3
-"2,3prime,4,5prime,6-Pentachlorobiphenyl",4.4563359,22.12517734,-74.82269688,0.007291,0.316985,6.42
-"2,2prime,3,3prime,4,5-Hexachlorobiphenyl",4.26075913,23.14359895,-74.33631122,0.010173,0.309878,6.76
-"2,2prime,3,3prime,4,5prime-Hexachlorobiphenyl",4.37050575,23.04060654,-75.20169973,0.0111,0.309296,7.3
-"2,2prime,3,3prime,4,6-Hexachlorobiphenyl",4.26233521,23.17623821,-74.416204,0.007908,0.311362,6.78
-"2,2prime,3,3prime,4,6prime-Hexachlorobiphenyl",4.37875509,23.06713107,-75.19336859,0.006105,0.313208,6.2
-"2,2prime,3,3prime,5,6-Hexachlorobiphenyl",4.18604268,23.34236856,-74.04007508,0.007098,0.309787,6.2
-"2,2prime,3,3prime,5,6prime-Hexachlorobiphenyl",4.22334877,22.30313898,-74.19868023,0.008034,0.308523,6.32
-"2,2prime,3,4,4prime,5-Hexachlorobiphenyl",4.33865852,24.06867202,-75.20273894,0.012602,0.307258,6.82
-"2,2prime,3,4,4prime,5prime-Hexachlorobiphenyl",4.38247422,22.76097351,-75.38667675,0.012589,0.3068,6.73
-"2,2prime,3,4,4prime,6prime-Hexachlorobiphenyl",4.43110151,22.97708323,-75.50087503,0.008824,0.317008,6.58
-"2,2prime,3,4,5,5prime-Hexachlorobiphenyl",4.21334622,23.05210579,-74.49783463,0.012442,0.305207,6.75
-"2,2prime,3,4,5,6prime-Hexachlorobiphenyl",4.35326401,23.0802357,-75.19818843,0.003413,0.315558,6.56
-"2,2prime,3,4,5prime,6-Hexachlorobiphenyl",4.25488727,23.34455745,-74.55624927,0.010021,0.307336,6.45
-"2,2prime,3,4prime,5,5prime-Hexachlorobiphenyl",4.2614519,22.94010078,-74.9702449,0.013706,0.304507,6.85
-"2,2prime,3,4prime,5prime,6-Hexachlorobiphenyl",4.1914723,23.19838404,-74.28904803,0.009226,0.307313,6.41
-"2,2prime,3,5,5prime,6-Hexachlorobiphenyl",4.24366582,23.58175254,-74.58471536,0.009008,0.306239,6.42
-"2,2prime,4,4prime,5,5prime-Hexachlorobiphenyl",3.97071074,22.6227669,-73.52539225,0.01516,0.301829,6.8
-"2,2prime,4,4prime,5,6prime-Hexachlorobiphenyl",4.4196836,23.12195704,-75.5710026,0.011673,0.310128,6.65
-"2,2prime,4,4prime,6,6prime-Hexachlorobiphenyl",3.82296314,22.35106405,-72.56913624,0.009008,0.318433,6.54
-"2,3,3prime,4,4prime,5-Hexachlorobiphenyl",4.48392167,23.30062046,-76.67438629,0.020854,0.293498,7.44
-"2,3,3prime,4,4prime,6-Hexachlorobiphenyl",4.33362378,24.32875457,-75.18918653,0.011626,0.30848,6.78
-"2,3,3prime,4prime,5,6-Hexachlorobiphenyl",4.27726263,24.46511899,-74.84120791,0.009003,0.308935,6.78
-"2,3,3prime,4prime,5prime,6-Hexachlorobiphenyl",4.43429489,23.07827634,-75.68203468,0.009362,0.3116,6.63
-"2,3,3prime,5,5prime,6-Hexachlorobiphenyl",4.34759617,23.3210197,-75.08867977,0.009184,0.310357,7
-"2,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",4.60112386,22.25895475,-77.60421993,0.023173,0.291187,7.29
-"3,3prime,4,4prime,5,5prime-Hexachlorobiphenyl",2.77725411,22.1651728,-62.82097544,0.038622,0.270349,7.55
-"2,2prime,3,3prime,4,4prime,5-Heptachlorobiphenyl",4.35856004,23.99743863,-75.88928322,0.016061,0.305917,7.08
-"2,2prime,3,3prime,4,5,5prime-Heptachlorobiphenyl",3.86178922,22.24100906,-73.48022463,0.0173,0.303164,7.21
-"2,2prime,3,3prime,4,5,6prime-Heptachlorobiphenyl",4.19131119,23.08079769,-74.93234979,0.0126,0.305931,6.85
-"2,2prime,3,3prime,4,5prime,6-Heptachlorobiphenyl",4.28593254,22.92410301,-75.58613296,0.014891,0.30485,6.92
-"2,2prime,3,3prime,4,5prime,6prime-Heptachlorobiphenyl",4.31595103,24.18198088,-75.85847962,0.011072,0.309094,6.73
-"2,2prime,3,3prime,4,6,6prime-Heptachlorobiphenyl",3.79758742,22.81473964,-72.79554687,0.011357,0.306772,6.55
-"2,2prime,3,3prime,5,5prime,6-Heptachlorobiphenyl",4.38339039,23.11210177,-76.12432535,0.014064,0.303623,6.85
-"2,2prime,3,3prime,5,6,6prime-Heptachlorobiphenyl",4.21715893,23.43323485,-75.05655154,0.011518,0.304357,6.41
-"2,2prime,3,4,4prime,5,5prime-Heptachlorobiphenyl",4.24171481,23.82608646,-75.60995158,0.018681,0.300834,7.21
-"2,2prime,3,4,4prime,5,6-Heptachlorobiphenyl",4.27822703,25.2380141,-75.69744535,0.010641,0.310049,7.13
-"2,2prime,3,4,4prime,5,6prime-Heptachlorobiphenyl",4.3718187,23.98824557,-76.16918793,0.014914,0.30899,6.92
-"2,2prime,3,4,4prime,5prime,6-Heptachlorobiphenyl",4.32922931,24.15224093,-75.90445379,0.015963,0.303741,7.04
-"2,2prime,3,4,5,5prime,6-Heptachlorobiphenyl",4.26303782,24.4148267,-75.42382312,0.012335,0.305181,6.99
-"2,2prime,3,4prime,5,6,6prime-Heptachlorobiphenyl",4.332286,24.14454154,-76.05521288,0.008844,0.312289,6.78
-"2,3,3prime,4,4prime,5,5prime-Heptachlorobiphenyl",4.44758815,23.13626631,-77.45365078,0.026356,0.291394,7.72
-"2,3,3prime,4,4prime,5,6-Heptachlorobiphenyl",4.26406914,25.40065487,-75.51853105,0.01377,0.306361,7.08
-"2,3,3prime,4,4prime,5prime,6-Heptachlorobiphenyl",4.41920529,24.07590068,-76.33155083,0.009186,0.314961,7.21
-"2,3,3prime,4,5,5prime,6-Heptachlorobiphenyl",4.32482356,24.28622261,-75.6723559,0.014061,0.307779,7.21
-"2,3,3prime,4prime,5,5prime,6-Heptachlorobiphenyl",4.36874183,24.19032366,-76.15590445,0.012004,0.309846,7.21
-"2,2prime,3,3prime,4,4prime,5,5prime-Octachlorobiphenyl",3.84677526,23.13675478,-74.18696805,0.018399,0.303443,7.62
-"2,2prime,3,3prime,4,4prime,5,6-Octachlorobiphenyl",4.29879622,25.12680863,-76.41092652,0.01587,0.306669,7.35
-"2,2prime,3,3prime,4,4prime,5,6prime-Octachlorobiphenyl",4.24340816,23.81497904,-76.04260223,0.019026,0.302633,7.43
-"2,2prime,3,4,4prime,5,5prime,6-Octachlorobiphenyl",4.30704688,25.23495181,-76.71146395,0.019312,0.300469,7.49
-"2,2prime,3,4,4prime,5,6,6prime-Octachlorobiphenyl",4.30976408,25.10554813,-76.64030251,0.016596,0.307275,7.48
-"2,3,3prime,4,4prime,5,5prime,6-Octachlorobiphenyl",4.34562028,25.15446053,-76.73600648,0.017171,0.306906,7.62
-"2,2prime,3,3prime,4,4prime,5,5prime,6-nonachlorobiphenyl",4.38182426,24.94295312,-77.67082678,0.022227,0.299508,7.94
-"2,2prime,3,3prime,4,4prime,5,6,6prime-nonachlorobiphenyl",4.32864143,25.06257407,-77.32802269,0.02095,0.300391,7.88