diff --git "a/README.md" "b/README.md"
--- "a/README.md"
+++ "b/README.md"
@@ -3,7 +3,7 @@ version: 1.0.0
 language: en
 license: cc0-1.0
 source_datasets: curated
-task_categories: 
+task_categories:
 - tabular-classification
 - tabular-regression
 tags:
@@ -11,22 +11,14 @@ tags:
 - biology
 - medical
 pretty_name: Blood-Brain Barrier Database (B3DB)
-dataset_summary: >-
-  Curation of 50 published resources of categorical and numeric measurements of
-  Blood-Brain Barrier penetration.
-citation: >-
-  @article{
-    Meng_A_curated_diverse_2021,
-    author = {Meng, Fanwang and Xi, Yang and Huang, Jinfeng and Ayers, Paul W.},
-    doi = {10.1038/s41597-021-01069-5},
-    journal = {Scientific Data},
-    number = {289},
-    title = {A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors},
-    volume = {8},
-    year = {2021},
-    url = {https://www.nature.com/articles/s41597-021-01069-5},
-    publisher = {Springer Nature}
-  }
+dataset_summary: Curation of 50 published resources of categorical and numeric measurements
+  of Blood-Brain Barrier penetration.
+citation: "@article{\n  Meng_A_curated_diverse_2021,\n  author = {Meng, Fanwang and\
+  \ Xi, Yang and Huang, Jinfeng and Ayers, Paul W.},\n  doi = {10.1038/s41597-021-01069-5},\n\
+  \  journal = {Scientific Data},\n  number = {289},\n  title = {A curated diverse\
+  \ molecular database of blood-brain barrier permeability with chemical descriptors},\n\
+  \  volume = {8},\n  year = {2021},\n  url = {https://www.nature.com/articles/s41597-021-01069-5},\n\
+  \  publisher = {Springer Nature}\n}"
 size_categories:
 - 1K<n<10K
 config_names:
@@ -40,7 +32,7 @@ configs:
   - split: test
     path: B3DB_classification/test.csv
   - split: train
-    path: B3DB_classification/train.csv    
+    path: B3DB_classification/train.csv
 - config_name: B3DB_classification_extended
   data_files:
   - split: test
@@ -52,6610 +44,6612 @@ configs:
   - split: test
     path: B3DB_regression/test.csv
   - split: train
-    path: B3DB_regression/train.csv       
+    path: B3DB_regression/train.csv
 - config_name: B3DB_regression_extended
   data_files:
-  - split: test
-    path: B3DB_regression_extended/test.csv
   - split: train
-    path: B3DB_regression_extended/train.csv      
+    path: B3DB_regression_extended/train-*
+  - split: test
+    path: B3DB_regression_extended/test-*
 dataset_info:
 - config_name: B3DB_classification
   features:
-    - name: "B3DB_classification_index"
-      dtype: string             
-    - name: "compound_name"   
-      dtype: string  
-    - name: "IUPAC_name"       
-      dtype: string 
-    - name: "SMILES"          
-      dtype: string            
-    - name: "CID"   
-      dtype: float64  
-    - name: "logBB"       
-      dtype: float64 
-    - name: 'Y'
-      dtype: int64
-      description: >-
-        Binary classification where 'O' represents "BBB-" and '1' represents "BBB+"      
-    - name: "Inchi"   
-      dtype: string 
-    - name: "threshold"       
-      dtype: float64
-    - name: "reference"       
-      dtype: string
-    - name: "group"            
-      dtype: string            
-    - name: "comments" 
-      dtype: string 
-    - name: "ClusterNo"       
-      dtype: int64
-    - name: "MolCount"       
-      dtype: int64
+  - name: B3DB_classification_index
+    dtype: string
+  - name: compound_name
+    dtype: string
+  - name: IUPAC_name
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: CID
+    dtype: float64
+  - name: logBB
+    dtype: float64
+  - name: Y
+    dtype: int64
+    description: 'Binary classification where ''O'' represents "BBB-" and ''1'' represents
+      "BBB+"      '
+  - name: Inchi
+    dtype: string
+  - name: threshold
+    dtype: float64
+  - name: reference
+    dtype: string
+  - name: group
+    dtype: string
+  - name: comments
+    dtype: string
+  - name: ClusterNo
+    dtype: int64
+  - name: MolCount
+    dtype: int64
   splits:
-    - name: train
-      num_bytes: 656000
-      num_examples: 5856
-    - name: test
-      num_bytes: 218640
-      num_examples: 1951
+  - name: train
+    num_bytes: 656000
+    num_examples: 5856
+  - name: test
+    num_bytes: 218640
+    num_examples: 1951
 - config_name: B3DB_classification_extended
   features:
-    - name: "B3DB_classification_extended_index"
-      dtype: string
-    - name: "compound_name"
-      dtype: string
-    - name: "IUPAC_name"
-      dtype: string
-    - name: "SMILES"
-      dtype: string
-    - name: "CID"
-      dtype: float64
-    - name: "logBB"
-      dtype: float64
-    - name: 'Y'
-      dtype: int64
-      description: >-
-        Binary classification where 'O' represents "BBB-" and '1' represents "BBB+"   
-    - name: "Inchi"
-      dtype: string
-    - name: "threshold"
-      dtype: float64
-    - name: "reference"
-      dtype: string
-    - name: "group"
-      dtype: string
-    - name: "comments"
-      dtype: string
-    - name: "ABC"
-      dtype: float64
-    - name: "ABCGG"
-      dtype: float64
-    - name: "nAcid"
-      dtype: int64
-    - name: "nBase"
-      dtype: int64
-    - name: "SpAbs_A"
-      dtype: float64
-    - name: "SpMax_A"
-      dtype: float64
-    - name: "SpDiam_A"
-      dtype: float64
-    - name: "SpAD_A"
-      dtype: float64
-    - name: "SpMAD_A"
-      dtype: float64
-    - name: "LogEE_A"
-      dtype: float64
-    - name: "VE1_A"
-      dtype: float64
-    - name: "VE2_A"
-      dtype: float64
-    - name: "VE3_A"
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-    - name: "AMID_h"
-      dtype: float64
-    - name: "MID_C"
-      dtype: float64
-    - name: "AMID_C"
-      dtype: float64
-    - name: "MID_N"
-      dtype: float64
-    - name: "AMID_N"
-      dtype: float64
-    - name: "MID_O"
-      dtype: float64
-    - name: "AMID_O"
-      dtype: float64
-    - name: "MID_X"
-      dtype: float64
-    - name: "AMID_X"
-      dtype: float64
-    - name: "MPC2"
-      dtype: int64
-    - name: "MPC3"
-      dtype: int64
-    - name: "MPC4"
-      dtype: int64
-    - name: "MPC5"
-      dtype: int64
-    - name: "MPC6"
-      dtype: int64
-    - name: "MPC7"
-      dtype: int64
-    - name: "MPC8"
-      dtype: int64
-    - name: "MPC9"
-      dtype: int64
-    - name: "MPC10"
-      dtype: int64
-    - name: "TMPC10"
-      dtype: int64
-    - name: "piPC1"
-      dtype: float64
-    - name: "piPC2"
-      dtype: float64
-    - name: "piPC3"
-      dtype: float64
-    - name: "piPC4"
-      dtype: float64
-    - name: "piPC5"
-      dtype: float64
-    - name: "piPC6"
-      dtype: float64
-    - name: "piPC7"
-      dtype: float64
-    - name: "piPC8"
-      dtype: float64
-    - name: "piPC9"
-      dtype: float64
-    - name: "piPC10"
-      dtype: float64
-    - name: "TpiPC10"
-      dtype: float64
-    - name: "apol"
-      dtype: float64
-    - name: "bpol"
-      dtype: float64
-    - name: "nRing"
-      dtype: int64
-    - name: "n3Ring"
-      dtype: int64
-    - name: "n4Ring"
-      dtype: int64
-    - name: "n5Ring"
-      dtype: int64
-    - name: "n6Ring"
-      dtype: int64
-    - name: "n7Ring"
-      dtype: int64
-    - name: "n8Ring"
-      dtype: int64
-    - name: "n9Ring"
-      dtype: int64
-    - name: "n10Ring"
-      dtype: int64
-    - name: "n11Ring"
-      dtype: int64
-    - name: "n12Ring"
-      dtype: int64
-    - name: "nG12Ring"
-      dtype: int64
-    - name: "nHRing"
-      dtype: int64
-    - name: "n3HRing"
-      dtype: int64
-    - name: "n4HRing"
-      dtype: int64
-    - name: "n5HRing"
-      dtype: int64
-    - name: "n6HRing"
-      dtype: int64
-    - name: "n7HRing"
-      dtype: int64
-    - name: "n8HRing"
-      dtype: int64
-    - name: "n9HRing"
-      dtype: int64
-    - name: "n10HRing"
-      dtype: int64
-    - name: "n11HRing"
-      dtype: int64
-    - name: "n12HRing"
-      dtype: int64
-    - name: "nG12HRing"
-      dtype: int64
-    - name: "naRing"
-      dtype: int64
-    - name: "n3aRing"
-      dtype: int64
-    - name: "n4aRing"
-      dtype: int64
-    - name: "n5aRing"
-      dtype: int64
-    - name: "n6aRing"
-      dtype: int64
-    - name: "n7aRing"
-      dtype: int64
-    - name: "n8aRing"
-      dtype: int64
-    - name: "n9aRing"
-      dtype: int64
-    - name: "n10aRing"
-      dtype: int64
-    - name: "n11aRing"
-      dtype: int64
-    - name: "n12aRing"
-      dtype: int64
-    - name: "nG12aRing"
-      dtype: int64
-    - name: "naHRing"
-      dtype: int64
-    - name: "n3aHRing"
-      dtype: int64
-    - name: "n4aHRing"
-      dtype: int64
-    - name: "n5aHRing"
-      dtype: int64
-    - name: "n6aHRing"
-      dtype: int64
-    - name: "n7aHRing"
-      dtype: int64
-    - name: "n8aHRing"
-      dtype: int64
-    - name: "n9aHRing"
-      dtype: int64
-    - name: "n10aHRing"
-      dtype: int64
-    - name: "n11aHRing"
-      dtype: int64
-    - name: "n12aHRing"
-      dtype: int64
-    - name: "nG12aHRing"
-      dtype: int64
-    - name: "nARing"
-      dtype: int64
-    - name: "n3ARing"
-      dtype: int64
-    - name: "n4ARing"
-      dtype: int64
-    - name: "n5ARing"
-      dtype: int64
-    - name: "n6ARing"
-      dtype: int64
-    - name: "n7ARing"
-      dtype: int64
-    - name: "n8ARing"
-      dtype: int64
-    - name: "n9ARing"
-      dtype: int64
-    - name: "n10ARing"
-      dtype: int64
-    - name: "n11ARing"
-      dtype: int64
-    - name: "n12ARing"
-      dtype: int64
-    - name: "nG12ARing"
-      dtype: int64
-    - name: "nAHRing"
-      dtype: int64
-    - name: "n3AHRing"
-      dtype: int64
-    - name: "n4AHRing"
-      dtype: int64
-    - name: "n5AHRing"
-      dtype: int64
-    - name: "n6AHRing"
-      dtype: int64
-    - name: "n7AHRing"
-      dtype: int64
-    - name: "n8AHRing"
-      dtype: int64
-    - name: "n9AHRing"
-      dtype: int64
-    - name: "n10AHRing"
-      dtype: int64
-    - name: "n11AHRing"
-      dtype: int64
-    - name: "n12AHRing"
-      dtype: int64
-    - name: "nG12AHRing"
-      dtype: int64
-    - name: "nFRing"
-      dtype: int64
-    - name: "n4FRing"
-      dtype: int64
-    - name: "n5FRing"
-      dtype: int64
-    - name: "n6FRing"
-      dtype: int64
-    - name: "n7FRing"
-      dtype: int64
-    - name: "n8FRing"
-      dtype: int64
-    - name: "n9FRing"
-      dtype: int64
-    - name: "n10FRing"
-      dtype: int64
-    - name: "n11FRing"
-      dtype: int64
-    - name: "n12FRing"
-      dtype: int64
-    - name: "nG12FRing"
-      dtype: int64
-    - name: "nFHRing"
-      dtype: int64
-    - name: "n4FHRing"
-      dtype: int64
-    - name: "n5FHRing"
-      dtype: int64
-    - name: "n6FHRing"
-      dtype: int64
-    - name: "n7FHRing"
-      dtype: int64
-    - name: "n8FHRing"
-      dtype: int64
-    - name: "n9FHRing"
-      dtype: int64
-    - name: "n10FHRing"
-      dtype: int64
-    - name: "n11FHRing"
-      dtype: int64
-    - name: "n12FHRing"
-      dtype: int64
-    - name: "nG12FHRing"
-      dtype: int64
-    - name: "nFaRing"
-      dtype: int64
-    - name: "n4FaRing"
-      dtype: int64
-    - name: "n5FaRing"
-      dtype: int64
-    - name: "n6FaRing"
-      dtype: int64
-    - name: "n7FaRing"
-      dtype: int64
-    - name: "n8FaRing"
-      dtype: int64
-    - name: "n9FaRing"
-      dtype: int64
-    - name: "n10FaRing"
-      dtype: int64
-    - name: "n11FaRing"
-      dtype: int64
-    - name: "n12FaRing"
-      dtype: int64
-    - name: "nG12FaRing"
-      dtype: int64
-    - name: "nFaHRing"
-      dtype: int64
-    - name: "n4FaHRing"
-      dtype: int64
-    - name: "n5FaHRing"
-      dtype: int64
-    - name: "n6FaHRing"
-      dtype: int64
-    - name: "n7FaHRing"
-      dtype: int64
-    - name: "n8FaHRing"
-      dtype: int64
-    - name: "n9FaHRing"
-      dtype: int64
-    - name: "n10FaHRing"
-      dtype: int64
-    - name: "n11FaHRing"
-      dtype: int64
-    - name: "n12FaHRing"
-      dtype: int64
-    - name: "nG12FaHRing"
-      dtype: int64
-    - name: "nFARing"
-      dtype: int64
-    - name: "n4FARing"
-      dtype: int64
-    - name: "n5FARing"
-      dtype: int64
-    - name: "n6FARing"
-      dtype: int64
-    - name: "n7FARing"
-      dtype: int64
-    - name: "n8FARing"
-      dtype: int64
-    - name: "n9FARing"
-      dtype: int64
-    - name: "n10FARing"
-      dtype: int64
-    - name: "n11FARing"
-      dtype: int64
-    - name: "n12FARing"
-      dtype: int64
-    - name: "nG12FARing"
-      dtype: int64
-    - name: "nFAHRing"
-      dtype: int64
-    - name: "n4FAHRing"
-      dtype: int64
-    - name: "n5FAHRing"
-      dtype: int64
-    - name: "n6FAHRing"
-      dtype: int64
-    - name: "n7FAHRing"
-      dtype: int64
-    - name: "n8FAHRing"
-      dtype: int64
-    - name: "n9FAHRing"
-      dtype: int64
-    - name: "n10FAHRing"
-      dtype: int64
-    - name: "n11FAHRing"
-      dtype: int64
-    - name: "n12FAHRing"
-      dtype: int64
-    - name: "nG12FAHRing"
-      dtype: int64
-    - name: "nRot"
-      dtype: int64
-    - name: "RotRatio"
-      dtype: float64
-    - name: "SLogP"
-      dtype: float64
-    - name: "SMR"
-      dtype: float64
-    - name: "TopoPSA(NO)"
-      dtype: float64
-    - name: "TopoPSA"
-      dtype: float64
-    - name: "GGI1"
-      dtype: float64
-    - name: "GGI2"
-      dtype: float64
-    - name: "GGI3"
-      dtype: float64
-    - name: "GGI4"
-      dtype: float64
-    - name: "GGI5"
-      dtype: float64
-    - name: "GGI6"
-      dtype: float64
-    - name: "GGI7"
-      dtype: float64
-    - name: "GGI8"
-      dtype: float64
-    - name: "GGI9"
-      dtype: float64
-    - name: "GGI10"
-      dtype: float64
-    - name: "JGI1"
-      dtype: float64
-    - name: "JGI2"
-      dtype: float64
-    - name: "JGI3"
-      dtype: float64
-    - name: "JGI4"
-      dtype: float64
-    - name: "JGI5"
-      dtype: float64
-    - name: "JGI6"
-      dtype: float64
-    - name: "JGI7"
-      dtype: float64
-    - name: "JGI8"
-      dtype: float64
-    - name: "JGI9"
-      dtype: float64
-    - name: "JGI10"
-      dtype: float64
-    - name: "JGT10"
-      dtype: float64
-    - name: "Diameter"
-      dtype: int64
-    - name: "Radius"
-      dtype: int64
-    - name: "TopoShapeIndex"
-      dtype: float64
-    - name: "PetitjeanIndex"
-      dtype: float64
-    - name: "Vabc"
-      dtype: float64
-    - name: "VAdjMat"
-      dtype: float64
-    - name: "MWC01"
-      dtype: int64
-    - name: "MWC02"
-      dtype: float64
-    - name: "MWC03"
-      dtype: float64
-    - name: "MWC04"
-      dtype: float64
-    - name: "MWC05"
-      dtype: float64
-    - name: "MWC06"
-      dtype: float64
-    - name: "MWC07"
-      dtype: float64
-    - name: "MWC08"
-      dtype: float64
-    - name: "MWC09"
-      dtype: float64
-    - name: "MWC10"
-      dtype: float64
-    - name: "TMWC10"
-      dtype: float64
-    - name: "SRW02"
-      dtype: float64
-    - name: "SRW03"
-      dtype: float64
-    - name: "SRW04"
-      dtype: float64
-    - name: "SRW05"
-      dtype: float64
-    - name: "SRW06"
-      dtype: float64
-    - name: "SRW07"
-      dtype: float64
-    - name: "SRW08"
-      dtype: float64
-    - name: "SRW09"
-      dtype: float64
-    - name: "SRW10"
-      dtype: float64
-    - name: "TSRW10"
-      dtype: float64
-    - name: "MW"
-      dtype: float64
-    - name: "AMW"
-      dtype: float64
-    - name: "WPath"
-      dtype: int64
-    - name: "WPol"
-      dtype: int64
-    - name: "Zagreb1"
-      dtype: int64
-    - name: "Zagreb2"
-      dtype: int64
-    - name: "mZagreb1"
-      dtype: float64
-    - name: "mZagreb2"
-      dtype: float64
-    - name: "ClusterNo"
-      dtype: int64
-    - name: "MolCount"
-      dtype: int64
+  - name: B3DB_classification_extended_index
+    dtype: string
+  - name: compound_name
+    dtype: string
+  - name: IUPAC_name
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: CID
+    dtype: float64
+  - name: logBB
+    dtype: float64
+  - name: Y
+    dtype: int64
+    description: 'Binary classification where ''O'' represents "BBB-" and ''1'' represents
+      "BBB+"   '
+  - name: Inchi
+    dtype: string
+  - name: threshold
+    dtype: float64
+  - name: reference
+    dtype: string
+  - name: group
+    dtype: string
+  - name: comments
+    dtype: string
+  - name: ABC
+    dtype: float64
+  - name: ABCGG
+    dtype: float64
+  - name: nAcid
+    dtype: int64
+  - name: nBase
+    dtype: int64
+  - name: SpAbs_A
+    dtype: float64
+  - name: SpMax_A
+    dtype: float64
+  - name: SpDiam_A
+    dtype: float64
+  - name: SpAD_A
+    dtype: float64
+  - name: SpMAD_A
+    dtype: float64
+  - name: LogEE_A
+    dtype: float64
+  - name: VE1_A
+    dtype: float64
+  - name: VE2_A
+    dtype: float64
+  - name: VE3_A
+    dtype: float64
+  - name: VR1_A
+    dtype: float64
+  - name: VR2_A
+    dtype: float64
+  - name: VR3_A
+    dtype: float64
+  - name: nAromAtom
+    dtype: int64
+  - name: nAromBond
+    dtype: int64
+  - name: nAtom
+    dtype: int64
+  - name: nHeavyAtom
+    dtype: int64
+  - name: nSpiro
+    dtype: int64
+  - name: nBridgehead
+    dtype: int64
+  - name: nHetero
+    dtype: int64
+  - name: nH
+    dtype: int64
+  - name: nB
+    dtype: int64
+  - name: nC
+    dtype: int64
+  - name: nN
+    dtype: int64
+  - name: nO
+    dtype: int64
+  - name: nS
+    dtype: int64
+  - name: nP
+    dtype: int64
+  - name: nF
+    dtype: int64
+  - name: nCl
+    dtype: int64
+  - name: nBr
+    dtype: int64
+  - name: nI
+    dtype: int64
+  - name: nX
+    dtype: int64
+  - name: ATS0dv
+    dtype: float64
+  - name: ATS1dv
+    dtype: float64
+  - name: ATS2dv
+    dtype: float64
+  - name: ATS3dv
+    dtype: float64
+  - name: ATS4dv
+    dtype: float64
+  - name: ATS5dv
+    dtype: float64
+  - name: ATS6dv
+    dtype: float64
+  - name: ATS7dv
+    dtype: float64
+  - name: ATS8dv
+    dtype: float64
+  - name: ATS0d
+    dtype: int64
+  - name: ATS1d
+    dtype: int64
+  - name: ATS2d
+    dtype: int64
+  - name: ATS3d
+    dtype: int64
+  - name: ATS4d
+    dtype: int64
+  - name: ATS5d
+    dtype: int64
+  - name: ATS6d
+    dtype: int64
+  - name: ATS7d
+    dtype: int64
+  - name: ATS8d
+    dtype: int64
+  - name: ATS0s
+    dtype: float64
+  - name: ATS1s
+    dtype: float64
+  - name: ATS2s
+    dtype: float64
+  - name: ATS3s
+    dtype: float64
+  - name: ATS4s
+    dtype: float64
+  - name: ATS5s
+    dtype: float64
+  - name: ATS6s
+    dtype: float64
+  - name: ATS7s
+    dtype: float64
+  - name: ATS8s
+    dtype: float64
+  - name: ATS0Z
+    dtype: int64
+  - name: ATS1Z
+    dtype: int64
+  - name: ATS2Z
+    dtype: int64
+  - name: ATS3Z
+    dtype: int64
+  - name: ATS4Z
+    dtype: int64
+  - name: ATS5Z
+    dtype: int64
+  - name: ATS6Z
+    dtype: int64
+  - name: ATS7Z
+    dtype: int64
+  - name: ATS8Z
+    dtype: int64
+  - name: ATS0m
+    dtype: float64
+  - name: ATS1m
+    dtype: float64
+  - name: ATS2m
+    dtype: float64
+  - name: ATS3m
+    dtype: float64
+  - name: ATS4m
+    dtype: float64
+  - name: ATS5m
+    dtype: float64
+  - name: ATS6m
+    dtype: float64
+  - name: ATS7m
+    dtype: float64
+  - name: ATS8m
+    dtype: float64
+  - name: ATS0v
+    dtype: float64
+  - name: ATS1v
+    dtype: float64
+  - name: ATS2v
+    dtype: float64
+  - name: ATS3v
+    dtype: float64
+  - name: ATS4v
+    dtype: float64
+  - name: ATS5v
+    dtype: float64
+  - name: ATS6v
+    dtype: float64
+  - name: ATS7v
+    dtype: float64
+  - name: ATS8v
+    dtype: float64
+  - name: ATS0se
+    dtype: float64
+  - name: ATS1se
+    dtype: float64
+  - name: ATS2se
+    dtype: float64
+  - name: ATS3se
+    dtype: float64
+  - name: ATS4se
+    dtype: float64
+  - name: ATS5se
+    dtype: float64
+  - name: ATS6se
+    dtype: float64
+  - name: ATS7se
+    dtype: float64
+  - name: ATS8se
+    dtype: float64
+  - name: ATS0pe
+    dtype: float64
+  - name: ATS1pe
+    dtype: float64
+  - name: ATS2pe
+    dtype: float64
+  - name: ATS3pe
+    dtype: float64
+  - name: ATS4pe
+    dtype: float64
+  - name: ATS5pe
+    dtype: float64
+  - name: ATS6pe
+    dtype: float64
+  - name: ATS7pe
+    dtype: float64
+  - name: ATS8pe
+    dtype: float64
+  - name: ATS0are
+    dtype: float64
+  - name: ATS1are
+    dtype: float64
+  - name: ATS2are
+    dtype: float64
+  - name: ATS3are
+    dtype: float64
+  - name: ATS4are
+    dtype: float64
+  - name: ATS5are
+    dtype: float64
+  - name: ATS6are
+    dtype: float64
+  - name: ATS7are
+    dtype: float64
+  - name: ATS8are
+    dtype: float64
+  - name: ATS0p
+    dtype: float64
+  - name: ATS1p
+    dtype: float64
+  - name: ATS2p
+    dtype: float64
+  - name: ATS3p
+    dtype: float64
+  - name: ATS4p
+    dtype: float64
+  - name: ATS5p
+    dtype: float64
+  - name: ATS6p
+    dtype: float64
+  - name: ATS7p
+    dtype: float64
+  - name: ATS8p
+    dtype: float64
+  - name: ATS0i
+    dtype: float64
+  - name: ATS1i
+    dtype: float64
+  - name: ATS2i
+    dtype: float64
+  - name: ATS3i
+    dtype: float64
+  - name: ATS4i
+    dtype: float64
+  - name: ATS5i
+    dtype: float64
+  - name: ATS6i
+    dtype: float64
+  - name: ATS7i
+    dtype: float64
+  - name: ATS8i
+    dtype: float64
+  - name: AATS0dv
+    dtype: float64
+  - name: AATS1dv
+    dtype: float64
+  - name: AATS2dv
+    dtype: float64
+  - name: AATS3dv
+    dtype: float64
+  - name: AATS4dv
+    dtype: float64
+  - name: AATS5dv
+    dtype: float64
+  - name: AATS6dv
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+  - name: NssS
+    dtype: int64
+  - name: NaaS
+    dtype: int64
+  - name: NdssS
+    dtype: int64
+  - name: NddssS
+    dtype: int64
+  - name: NsCl
+    dtype: int64
+  - name: NsGeH3
+    dtype: int64
+  - name: NssGeH2
+    dtype: int64
+  - name: NsssGeH
+    dtype: int64
+  - name: NssssGe
+    dtype: int64
+  - name: NsAsH2
+    dtype: int64
+  - name: NssAsH
+    dtype: int64
+  - name: NsssAs
+    dtype: int64
+  - name: NsssdAs
+    dtype: int64
+  - name: NsssssAs
+    dtype: int64
+  - name: NsSeH
+    dtype: int64
+  - name: NdSe
+    dtype: int64
+  - name: NssSe
+    dtype: int64
+  - name: NaaSe
+    dtype: int64
+  - name: NdssSe
+    dtype: int64
+  - name: NddssSe
+    dtype: int64
+  - name: NsBr
+    dtype: int64
+  - name: NsSnH3
+    dtype: int64
+  - name: NssSnH2
+    dtype: int64
+  - name: NsssSnH
+    dtype: int64
+  - name: NssssSn
+    dtype: int64
+  - name: NsI
+    dtype: int64
+  - name: NsPbH3
+    dtype: int64
+  - name: NssPbH2
+    dtype: int64
+  - name: NsssPbH
+    dtype: int64
+  - name: NssssPb
+    dtype: int64
+  - name: SsLi
+    dtype: int64
+  - name: SssBe
+    dtype: int64
+  - name: SssssBe
+    dtype: int64
+  - name: SssBH
+    dtype: int64
+  - name: SsssB
+    dtype: float64
+  - name: SssssB
+    dtype: int64
+  - name: SsCH3
+    dtype: float64
+  - name: SdCH2
+    dtype: float64
+  - name: SssCH2
+    dtype: float64
+  - name: StCH
+    dtype: float64
+  - name: SdsCH
+    dtype: float64
+  - name: SaaCH
+    dtype: float64
+  - name: SsssCH
+    dtype: float64
+  - name: SddC
+    dtype: float64
+  - name: StsC
+    dtype: float64
+  - name: SdssC
+    dtype: float64
+  - name: SaasC
+    dtype: float64
+  - name: SaaaC
+    dtype: float64
+  - name: SssssC
+    dtype: float64
+  - name: SsNH3
+    dtype: int64
+  - name: SsNH2
+    dtype: float64
+  - name: SssNH2
+    dtype: int64
+  - name: SdNH
+    dtype: float64
+  - name: SssNH
+    dtype: float64
+  - name: SaaNH
+    dtype: float64
+  - name: StN
+    dtype: float64
+  - name: SsssNH
+    dtype: int64
+  - name: SdsN
+    dtype: float64
+  - name: SaaN
+    dtype: float64
+  - name: SsssN
+    dtype: float64
+  - name: SddsN
+    dtype: float64
+  - name: SaasN
+    dtype: float64
+  - name: SssssN
+    dtype: float64
+  - name: SsOH
+    dtype: float64
+  - name: SdO
+    dtype: float64
+  - name: SssO
+    dtype: float64
+  - name: SaaO
+    dtype: float64
+  - name: SsF
+    dtype: float64
+  - name: SsSiH3
+    dtype: float64
+  - name: SssSiH2
+    dtype: int64
+  - name: SsssSiH
+    dtype: int64
+  - name: SssssSi
+    dtype: int64
+  - name: SsPH2
+    dtype: int64
+  - name: SssPH
+    dtype: int64
+  - name: SsssP
+    dtype: int64
+  - name: SdsssP
+    dtype: float64
+  - name: SsssssP
+    dtype: int64
+  - name: SsSH
+    dtype: float64
+  - name: SdS
+    dtype: float64
+  - name: SssS
+    dtype: float64
+  - name: SaaS
+    dtype: float64
+  - name: SdssS
+    dtype: float64
+  - name: SddssS
+    dtype: float64
+  - name: SsCl
+    dtype: float64
+  - name: SsGeH3
+    dtype: int64
+  - name: SssGeH2
+    dtype: int64
+  - name: SsssGeH
+    dtype: int64
+  - name: SssssGe
+    dtype: int64
+  - name: SsAsH2
+    dtype: int64
+  - name: SssAsH
+    dtype: int64
+  - name: SsssAs
+    dtype: int64
+  - name: SsssdAs
+    dtype: int64
+  - name: SsssssAs
+    dtype: int64
+  - name: SsSeH
+    dtype: int64
+  - name: SdSe
+    dtype: int64
+  - name: SssSe
+    dtype: int64
+  - name: SaaSe
+    dtype: int64
+  - name: SdssSe
+    dtype: int64
+  - name: SddssSe
+    dtype: int64
+  - name: SsBr
+    dtype: float64
+  - name: SsSnH3
+    dtype: int64
+  - name: SssSnH2
+    dtype: int64
+  - name: SsssSnH
+    dtype: int64
+  - name: SssssSn
+    dtype: int64
+  - name: SsI
+    dtype: float64
+  - name: SsPbH3
+    dtype: int64
+  - name: SssPbH2
+    dtype: int64
+  - name: SsssPbH
+    dtype: int64
+  - name: SssssPb
+    dtype: int64
+  - name: MAXsLi
+    dtype: float64
+  - name: MAXssBe
+    dtype: float64
+  - name: MAXssssBe
+    dtype: float64
+  - name: MAXssBH
+    dtype: float64
+  - name: MAXsssB
+    dtype: float64
+  - name: MAXssssB
+    dtype: float64
+  - name: MAXsCH3
+    dtype: float64
+  - name: MAXdCH2
+    dtype: float64
+  - name: MAXssCH2
+    dtype: float64
+  - name: MAXtCH
+    dtype: float64
+  - name: MAXdsCH
+    dtype: float64
+  - name: MAXaaCH
+    dtype: float64
+  - name: MAXsssCH
+    dtype: float64
+  - name: MAXddC
+    dtype: float64
+  - name: MAXtsC
+    dtype: float64
+  - name: MAXdssC
+    dtype: float64
+  - name: MAXaasC
+    dtype: float64
+  - name: MAXaaaC
+    dtype: float64
+  - name: MAXssssC
+    dtype: float64
+  - name: MAXsNH3
+    dtype: float64
+  - name: MAXsNH2
+    dtype: float64
+  - name: MAXssNH2
+    dtype: float64
+  - name: MAXdNH
+    dtype: float64
+  - name: MAXssNH
+    dtype: float64
+  - name: MAXaaNH
+    dtype: float64
+  - name: MAXtN
+    dtype: float64
+  - name: MAXsssNH
+    dtype: float64
+  - name: MAXdsN
+    dtype: float64
+  - name: MAXaaN
+    dtype: float64
+  - name: MAXsssN
+    dtype: float64
+  - name: MAXddsN
+    dtype: float64
+  - name: MAXaasN
+    dtype: float64
+  - name: MAXssssN
+    dtype: float64
+  - name: MAXsOH
+    dtype: float64
+  - name: MAXdO
+    dtype: float64
+  - name: MAXssO
+    dtype: float64
+  - name: MAXaaO
+    dtype: float64
+  - name: MAXsF
+    dtype: float64
+  - name: MAXsSiH3
+    dtype: float64
+  - name: MAXssSiH2
+    dtype: float64
+  - name: MAXsssSiH
+    dtype: float64
+  - name: MAXssssSi
+    dtype: float64
+  - name: MAXsPH2
+    dtype: float64
+  - name: MAXssPH
+    dtype: float64
+  - name: MAXsssP
+    dtype: float64
+  - name: MAXdsssP
+    dtype: float64
+  - name: MAXsssssP
+    dtype: float64
+  - name: MAXsSH
+    dtype: float64
+  - name: MAXdS
+    dtype: float64
+  - name: MAXssS
+    dtype: float64
+  - name: MAXaaS
+    dtype: float64
+  - name: MAXdssS
+    dtype: float64
+  - name: MAXddssS
+    dtype: float64
+  - name: MAXsCl
+    dtype: float64
+  - name: MAXsGeH3
+    dtype: float64
+  - name: MAXssGeH2
+    dtype: float64
+  - name: MAXsssGeH
+    dtype: float64
+  - name: MAXssssGe
+    dtype: float64
+  - name: MAXsAsH2
+    dtype: float64
+  - name: MAXssAsH
+    dtype: float64
+  - name: MAXsssAs
+    dtype: float64
+  - name: MAXsssdAs
+    dtype: float64
+  - name: MAXsssssAs
+    dtype: float64
+  - name: MAXsSeH
+    dtype: float64
+  - name: MAXdSe
+    dtype: float64
+  - name: MAXssSe
+    dtype: float64
+  - name: MAXaaSe
+    dtype: float64
+  - name: MAXdssSe
+    dtype: float64
+  - name: MAXddssSe
+    dtype: float64
+  - name: MAXsBr
+    dtype: float64
+  - name: MAXsSnH3
+    dtype: float64
+  - name: MAXssSnH2
+    dtype: float64
+  - name: MAXsssSnH
+    dtype: float64
+  - name: MAXssssSn
+    dtype: float64
+  - name: MAXsI
+    dtype: float64
+  - name: MAXsPbH3
+    dtype: float64
+  - name: MAXssPbH2
+    dtype: float64
+  - name: MAXsssPbH
+    dtype: float64
+  - name: MAXssssPb
+    dtype: float64
+  - name: MINsLi
+    dtype: float64
+  - name: MINssBe
+    dtype: float64
+  - name: MINssssBe
+    dtype: float64
+  - name: MINssBH
+    dtype: float64
+  - name: MINsssB
+    dtype: float64
+  - name: MINssssB
+    dtype: float64
+  - name: MINsCH3
+    dtype: float64
+  - name: MINdCH2
+    dtype: float64
+  - name: MINssCH2
+    dtype: float64
+  - name: MINtCH
+    dtype: float64
+  - name: MINdsCH
+    dtype: float64
+  - name: MINaaCH
+    dtype: float64
+  - name: MINsssCH
+    dtype: float64
+  - name: MINddC
+    dtype: float64
+  - name: MINtsC
+    dtype: float64
+  - name: MINdssC
+    dtype: float64
+  - name: MINaasC
+    dtype: float64
+  - name: MINaaaC
+    dtype: float64
+  - name: MINssssC
+    dtype: float64
+  - name: MINsNH3
+    dtype: float64
+  - name: MINsNH2
+    dtype: float64
+  - name: MINssNH2
+    dtype: float64
+  - name: MINdNH
+    dtype: float64
+  - name: MINssNH
+    dtype: float64
+  - name: MINaaNH
+    dtype: float64
+  - name: MINtN
+    dtype: float64
+  - name: MINsssNH
+    dtype: float64
+  - name: MINdsN
+    dtype: float64
+  - name: MINaaN
+    dtype: float64
+  - name: MINsssN
+    dtype: float64
+  - name: MINddsN
+    dtype: float64
+  - name: MINaasN
+    dtype: float64
+  - name: MINssssN
+    dtype: float64
+  - name: MINsOH
+    dtype: float64
+  - name: MINdO
+    dtype: float64
+  - name: MINssO
+    dtype: float64
+  - name: MINaaO
+    dtype: float64
+  - name: MINsF
+    dtype: float64
+  - name: MINsSiH3
+    dtype: float64
+  - name: MINssSiH2
+    dtype: float64
+  - name: MINsssSiH
+    dtype: float64
+  - name: MINssssSi
+    dtype: float64
+  - name: MINsPH2
+    dtype: float64
+  - name: MINssPH
+    dtype: float64
+  - name: MINsssP
+    dtype: float64
+  - name: MINdsssP
+    dtype: float64
+  - name: MINsssssP
+    dtype: float64
+  - name: MINsSH
+    dtype: float64
+  - name: MINdS
+    dtype: float64
+  - name: MINssS
+    dtype: float64
+  - name: MINaaS
+    dtype: float64
+  - name: MINdssS
+    dtype: float64
+  - name: MINddssS
+    dtype: float64
+  - name: MINsCl
+    dtype: float64
+  - name: MINsGeH3
+    dtype: float64
+  - name: MINssGeH2
+    dtype: float64
+  - name: MINsssGeH
+    dtype: float64
+  - name: MINssssGe
+    dtype: float64
+  - name: MINsAsH2
+    dtype: float64
+  - name: MINssAsH
+    dtype: float64
+  - name: MINsssAs
+    dtype: float64
+  - name: MINsssdAs
+    dtype: float64
+  - name: MINsssssAs
+    dtype: float64
+  - name: MINsSeH
+    dtype: float64
+  - name: MINdSe
+    dtype: float64
+  - name: MINssSe
+    dtype: float64
+  - name: MINaaSe
+    dtype: float64
+  - name: MINdssSe
+    dtype: float64
+  - name: MINddssSe
+    dtype: float64
+  - name: MINsBr
+    dtype: float64
+  - name: MINsSnH3
+    dtype: float64
+  - name: MINssSnH2
+    dtype: float64
+  - name: MINsssSnH
+    dtype: float64
+  - name: MINssssSn
+    dtype: float64
+  - name: MINsI
+    dtype: float64
+  - name: MINsPbH3
+    dtype: float64
+  - name: MINssPbH2
+    dtype: float64
+  - name: MINsssPbH
+    dtype: float64
+  - name: MINssssPb
+    dtype: float64
+  - name: ECIndex
+    dtype: int64
+  - name: ETA_alpha
+    dtype: float64
+  - name: AETA_alpha
+    dtype: float64
+  - name: ETA_shape_p
+    dtype: float64
+  - name: ETA_shape_y
+    dtype: float64
+  - name: ETA_shape_x
+    dtype: float64
+  - name: ETA_beta
+    dtype: float64
+  - name: AETA_beta
+    dtype: float64
+  - name: ETA_beta_s
+    dtype: float64
+  - name: AETA_beta_s
+    dtype: float64
+  - name: ETA_beta_ns
+    dtype: float64
+  - name: AETA_beta_ns
+    dtype: float64
+  - name: ETA_beta_ns_d
+    dtype: float64
+  - name: AETA_beta_ns_d
+    dtype: float64
+  - name: ETA_eta
+    dtype: float64
+  - name: AETA_eta
+    dtype: float64
+  - name: ETA_eta_L
+    dtype: float64
+  - name: AETA_eta_L
+    dtype: float64
+  - name: ETA_eta_R
+    dtype: float64
+  - name: AETA_eta_R
+    dtype: float64
+  - name: ETA_eta_RL
+    dtype: float64
+  - name: AETA_eta_RL
+    dtype: float64
+  - name: ETA_eta_F
+    dtype: float64
+  - name: AETA_eta_F
+    dtype: float64
+  - name: ETA_eta_FL
+    dtype: float64
+  - name: AETA_eta_FL
+    dtype: float64
+  - name: ETA_eta_B
+    dtype: float64
+  - name: AETA_eta_B
+    dtype: float64
+  - name: ETA_eta_BR
+    dtype: float64
+  - name: AETA_eta_BR
+    dtype: float64
+  - name: ETA_dAlpha_A
+    dtype: float64
+  - name: ETA_dAlpha_B
+    dtype: float64
+  - name: ETA_epsilon_1
+    dtype: float64
+  - name: ETA_epsilon_2
+    dtype: float64
+  - name: ETA_epsilon_3
+    dtype: float64
+  - name: ETA_epsilon_4
+    dtype: float64
+  - name: ETA_epsilon_5
+    dtype: float64
+  - name: ETA_dEpsilon_A
+    dtype: float64
+  - name: ETA_dEpsilon_B
+    dtype: float64
+  - name: ETA_dEpsilon_C
+    dtype: float64
+  - name: ETA_dEpsilon_D
+    dtype: float64
+  - name: ETA_dBeta
+    dtype: float64
+  - name: AETA_dBeta
+    dtype: float64
+  - name: ETA_psi_1
+    dtype: float64
+  - name: ETA_dPsi_A
+    dtype: float64
+  - name: ETA_dPsi_B
+    dtype: float64
+  - name: fragCpx
+    dtype: float64
+  - name: fMF
+    dtype: float64
+  - name: nHBAcc
+    dtype: int64
+  - name: nHBDon
+    dtype: int64
+  - name: IC0
+    dtype: float64
+  - name: IC1
+    dtype: float64
+  - name: IC2
+    dtype: float64
+  - name: IC3
+    dtype: float64
+  - name: IC4
+    dtype: float64
+  - name: IC5
+    dtype: float64
+  - name: TIC0
+    dtype: float64
+  - name: TIC1
+    dtype: float64
+  - name: TIC2
+    dtype: float64
+  - name: TIC3
+    dtype: float64
+  - name: TIC4
+    dtype: float64
+  - name: TIC5
+    dtype: float64
+  - name: SIC0
+    dtype: float64
+  - name: SIC1
+    dtype: float64
+  - name: SIC2
+    dtype: float64
+  - name: SIC3
+    dtype: float64
+  - name: SIC4
+    dtype: float64
+  - name: SIC5
+    dtype: float64
+  - name: BIC0
+    dtype: float64
+  - name: BIC1
+    dtype: float64
+  - name: BIC2
+    dtype: float64
+  - name: BIC3
+    dtype: float64
+  - name: BIC4
+    dtype: float64
+  - name: BIC5
+    dtype: float64
+  - name: CIC0
+    dtype: float64
+  - name: CIC1
+    dtype: float64
+  - name: CIC2
+    dtype: float64
+  - name: CIC3
+    dtype: float64
+  - name: CIC4
+    dtype: float64
+  - name: CIC5
+    dtype: float64
+  - name: MIC0
+    dtype: float64
+  - name: MIC1
+    dtype: float64
+  - name: MIC2
+    dtype: float64
+  - name: MIC3
+    dtype: float64
+  - name: MIC4
+    dtype: float64
+  - name: MIC5
+    dtype: float64
+  - name: ZMIC0
+    dtype: float64
+  - name: ZMIC1
+    dtype: float64
+  - name: ZMIC2
+    dtype: float64
+  - name: ZMIC3
+    dtype: float64
+  - name: ZMIC4
+    dtype: float64
+  - name: ZMIC5
+    dtype: float64
+  - name: Kier1
+    dtype: float64
+  - name: Kier2
+    dtype: float64
+  - name: Kier3
+    dtype: float64
+  - name: Lipinski
+    dtype: int64
+  - name: GhoseFilter
+    dtype: int64
+  - name: FilterItLogS
+    dtype: float64
+  - name: VMcGowan
+    dtype: float64
+  - name: LabuteASA
+    dtype: float64
+  - name: PEOE_VSA1
+    dtype: float64
+  - name: PEOE_VSA2
+    dtype: float64
+  - name: PEOE_VSA3
+    dtype: float64
+  - name: PEOE_VSA4
+    dtype: float64
+  - name: PEOE_VSA5
+    dtype: float64
+  - name: PEOE_VSA6
+    dtype: float64
+  - name: PEOE_VSA7
+    dtype: float64
+  - name: PEOE_VSA8
+    dtype: float64
+  - name: PEOE_VSA9
+    dtype: float64
+  - name: PEOE_VSA10
+    dtype: float64
+  - name: PEOE_VSA11
+    dtype: float64
+  - name: PEOE_VSA12
+    dtype: float64
+  - name: PEOE_VSA13
+    dtype: float64
+  - name: SMR_VSA1
+    dtype: float64
+  - name: SMR_VSA2
+    dtype: float64
+  - name: SMR_VSA3
+    dtype: float64
+  - name: SMR_VSA4
+    dtype: float64
+  - name: SMR_VSA5
+    dtype: float64
+  - name: SMR_VSA6
+    dtype: float64
+  - name: SMR_VSA7
+    dtype: float64
+  - name: SMR_VSA8
+    dtype: int64
+  - name: SMR_VSA9
+    dtype: float64
+  - name: SlogP_VSA1
+    dtype: float64
+  - name: SlogP_VSA2
+    dtype: float64
+  - name: SlogP_VSA3
+    dtype: float64
+  - name: SlogP_VSA4
+    dtype: float64
+  - name: SlogP_VSA5
+    dtype: float64
+  - name: SlogP_VSA6
+    dtype: float64
+  - name: SlogP_VSA7
+    dtype: float64
+  - name: SlogP_VSA8
+    dtype: float64
+  - name: SlogP_VSA9
+    dtype: int64
+  - name: SlogP_VSA10
+    dtype: float64
+  - name: SlogP_VSA11
+    dtype: float64
+  - name: EState_VSA1
+    dtype: float64
+  - name: EState_VSA2
+    dtype: float64
+  - name: EState_VSA3
+    dtype: float64
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+  - name: ClusterNo
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+  - name: MolCount
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   splits:
-    - name: train
-      num_bytes: 58116568
-      num_examples: 5856
-    - name: test
-      num_bytes: 25394344
-      num_examples: 1951
+  - name: train
+    num_bytes: 58116568
+    num_examples: 5856
+  - name: test
+    num_bytes: 25394344
+    num_examples: 1951
 - config_name: B3DB_regression
   features:
-    - name: "B3DB_regression_index"
-      dtype: string  
-    - name: "compound_name"
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-    - name: "IUPAC_name"
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-    - name: "comments"
-      dtype: string
-    - name: "ClusterNo"
-      dtype: int64
-    - name: "MolCount"
-      dtype: int64      
+  - name: B3DB_regression_index
+    dtype: string
+  - name: compound_name
+    dtype: string
+  - name: IUPAC_name
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: CID
+    dtype: string
+  - name: Y
+    dtype: float64
+  - name: Inchi
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+  - name: reference
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+  - name: group
+    dtype: string
+  - name: comments
+    dtype: string
+  - name: ClusterNo
+    dtype: int64
+  - name: MolCount
+    dtype: int64
   splits:
-    - name: train
-      num_bytes: 82808
-      num_examples: 795
-    - name: test
-      num_bytes: 27480
-      num_examples: 263
+  - name: train
+    num_bytes: 82808
+    num_examples: 795
+  - name: test
+    num_bytes: 27480
+    num_examples: 263
 - config_name: B3DB_regression_extended
   features:
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-      dtype: string  
-    - name: "compound_name"
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-    - name: "Xp-5d"
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-    - name: "AXp-3d"
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-    - name: "AXp-7dv"
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-    - name: "SZ"
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-    - name: "Sm"
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-    - name: "Sv"
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-    - name: "Sse"
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-    - name: "Spe"
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-    - name: "Sare"
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-    - name: "Si"
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-    - name: "MZ"
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-    - name: "Mm"
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-    - name: "Mse"
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-    - name: "Mpe"
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-    - name: "Mp"
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-    - name: "Mi"
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-    - name: "VE2_Dt"
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-    - name: "VE3_Dt"
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-    - name: "VR1_Dt"
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-    - name: "VR2_Dt"
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-    - name: "VR3_Dt"
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-    - name: "DetourIndex"
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-    - name: "SpDiam_D"
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-    - name: "VE1_D"
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-    - name: "VE2_D"
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-    - name: "VE3_D"
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-    - name: "VR2_D"
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-    - name: "VR3_D"
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-    - name: "NsLi"
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-    - name: "NssssBe"
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-    - name: "NssBH"
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-    - name: "NssssB"
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-    - name: "NsCH3"
-      dtype: int64
-    - name: "NdCH2"
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-    - name: "NssCH2"
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-    - name: "NtCH"
-      dtype: int64
-    - name: "NdsCH"
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-    - name: "NaaCH"
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-    - name: "NsssCH"
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-    - name: "NddC"
-      dtype: int64
-    - name: "NtsC"
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-    - name: "NdssC"
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-    - name: "NaasC"
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-    - name: "NaaaC"
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-    - name: "NssssC"
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-    - name: "NsNH3"
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-    - name: "NsNH2"
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-    - name: "NssNH2"
-      dtype: int64
-    - name: "NdNH"
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-    - name: "NssNH"
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-    - name: "NaaNH"
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-    - name: "NtN"
-      dtype: int64
-    - name: "NsssNH"
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-    - name: "NdsN"
-      dtype: int64
-    - name: "NaaN"
-      dtype: int64
-    - name: "NsssN"
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-    - name: "NddsN"
-      dtype: int64
-    - name: "NaasN"
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-    - name: "NssssN"
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-    - name: "NsOH"
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-    - name: "NdO"
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-    - name: "NssO"
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-    - name: "NaaO"
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-    - name: "NsF"
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-    - name: "NsSiH3"
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-    - name: "NssSiH2"
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-    - name: "NsssSiH"
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-    - name: "NssssSi"
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-    - name: "NsPH2"
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-    - name: "NssPH"
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-    - name: "NsssP"
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-    - name: "NdsssP"
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-    - name: "NsssssP"
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-    - name: "NsSH"
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-    - name: "NdS"
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-    - name: "NsCl"
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-    - name: "NsGeH3"
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-    - name: "NssGeH2"
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-    - name: "NsssGeH"
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-    - name: "NssssGe"
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-    - name: "NsAsH2"
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-    - name: "NssAsH"
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-    - name: "NsssAs"
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-    - name: "NsssdAs"
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-    - name: "NsssssAs"
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-    - name: "NdssSe"
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-    - name: "NsBr"
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-    - name: "NssSnH2"
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-    - name: "NsssSnH"
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-    - name: "NssssSn"
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-    - name: "NsI"
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-    - name: "NsPbH3"
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-    - name: "NssPbH2"
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-    - name: "NsssPbH"
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-    - name: "NssssPb"
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-    - name: "SdCH2"
-      dtype: float64
-    - name: "SssCH2"
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-    - name: "StCH"
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-    - name: "SdsCH"
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-    - name: "SaaCH"
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-    - name: "SsssCH"
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-    - name: "StsC"
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-    - name: "SdssC"
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-    - name: "SaasC"
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-    - name: "SaaaC"
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-    - name: "SssssC"
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-    - name: "SsNH3"
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-    - name: "SsNH2"
-      dtype: float64
-    - name: "SssNH2"
-      dtype: int64
-    - name: "SdNH"
-      dtype: float64
-    - name: "SssNH"
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-    - name: "SaaNH"
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-    - name: "StN"
-      dtype: float64
-    - name: "SsssNH"
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-    - name: "SdsN"
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-    - name: "SaaN"
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-    - name: "SddsN"
-      dtype: float64
-    - name: "SaasN"
-      dtype: float64
-    - name: "SssssN"
-      dtype: float64
-    - name: "SsOH"
-      dtype: float64
-    - name: "SdO"
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-    - name: "SssO"
-      dtype: float64
-    - name: "SaaO"
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-    - name: "SsF"
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-    - name: "SsSiH3"
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-    - name: "SssSiH2"
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-    - name: "SsssSiH"
-      dtype: int64
-    - name: "SssssSi"
-      dtype: int64
-    - name: "SsPH2"
-      dtype: int64
-    - name: "SssPH"
-      dtype: int64
-    - name: "SsssP"
-      dtype: int64
-    - name: "SdsssP"
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-    - name: "SsssssP"
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-    - name: "SsSH"
-      dtype: int64
-    - name: "SdS"
-      dtype: float64
-    - name: "SssS"
-      dtype: float64
-    - name: "SaaS"
-      dtype: float64
-    - name: "SdssS"
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-    - name: "SddssS"
-      dtype: float64
-    - name: "SsCl"
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-    - name: "SsGeH3"
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-    - name: "SssGeH2"
-      dtype: int64
-    - name: "SsssGeH"
-      dtype: int64
-    - name: "SssssGe"
-      dtype: int64
-    - name: "SsAsH2"
-      dtype: int64
-    - name: "SssAsH"
-      dtype: int64
-    - name: "SsssAs"
-      dtype: int64
-    - name: "SsssdAs"
-      dtype: int64
-    - name: "SsssssAs"
-      dtype: int64
-    - name: "SsSeH"
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-    - name: "SdSe"
-      dtype: int64
-    - name: "SssSe"
-      dtype: int64
-    - name: "SaaSe"
-      dtype: int64
-    - name: "SdssSe"
-      dtype: int64
-    - name: "SddssSe"
-      dtype: int64
-    - name: "SsBr"
-      dtype: float64
-    - name: "SsSnH3"
-      dtype: int64
-    - name: "SssSnH2"
-      dtype: int64
-    - name: "SsssSnH"
-      dtype: int64
-    - name: "SssssSn"
-      dtype: int64
-    - name: "SsI"
-      dtype: float64
-    - name: "SsPbH3"
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-    - name: "SssPbH2"
-      dtype: int64
-    - name: "SsssPbH"
-      dtype: int64
-    - name: "SssssPb"
-      dtype: int64
-    - name: "MAXsLi"
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-    - name: "MAXssBe"
-      dtype: float64
-    - name: "MAXssssBe"
-      dtype: float64
-    - name: "MAXssBH"
-      dtype: float64
-    - name: "MAXsssB"
-      dtype: float64
-    - name: "MAXssssB"
-      dtype: float64
-    - name: "MAXsCH3"
-      dtype: float64
-    - name: "MAXdCH2"
-      dtype: float64
-    - name: "MAXssCH2"
-      dtype: float64
-    - name: "MAXtCH"
-      dtype: float64
-    - name: "MAXdsCH"
-      dtype: float64
-    - name: "MAXaaCH"
-      dtype: float64
-    - name: "MAXsssCH"
-      dtype: float64
-    - name: "MAXddC"
-      dtype: float64
-    - name: "MAXtsC"
-      dtype: float64
-    - name: "MAXdssC"
-      dtype: float64
-    - name: "MAXaasC"
-      dtype: float64
-    - name: "MAXaaaC"
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-    - name: "MAXssssC"
-      dtype: float64
-    - name: "MAXsNH3"
-      dtype: float64
-    - name: "MAXsNH2"
-      dtype: float64
-    - name: "MAXssNH2"
-      dtype: float64
-    - name: "MAXdNH"
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-    - name: "MAXssNH"
-      dtype: float64
-    - name: "MAXaaNH"
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-    - name: "MAXtN"
-      dtype: float64
-    - name: "MAXsssNH"
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-    - name: "MAXdsN"
-      dtype: float64
-    - name: "MAXaaN"
-      dtype: float64
-    - name: "MAXsssN"
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-    - name: "MAXddsN"
-      dtype: float64
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-      dtype: float64
-    - name: "MAXssssN"
-      dtype: float64
-    - name: "MAXsOH"
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-      dtype: float64
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-    - name: "MAXssPH"
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-    - name: "MAXsssP"
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-    - name: "MAXsssssP"
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-    - name: "MAXsSH"
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-    - name: "MAXddssS"
-      dtype: float64
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-      dtype: float64
-    - name: "MAXssGeH2"
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-    - name: "MAXsssGeH"
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-    - name: "MAXssssGe"
-      dtype: float64
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-    - name: "MAXssAsH"
-      dtype: float64
-    - name: "MAXsssAs"
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-    - name: "MAXsssdAs"
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-    - name: "MAXsssssAs"
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-      dtype: float64
-    - name: "MAXddssSe"
-      dtype: float64
-    - name: "MAXsBr"
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-    - name: "MAXssSnH2"
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-    - name: "MAXsssSnH"
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-    - name: "MAXssssSn"
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-    - name: "MAXsI"
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-    - name: "MAXsssPbH"
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-    - name: "MINssssBe"
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-    - name: "MINssBH"
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-    - name: "MINsssB"
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-    - name: "MINssssB"
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-    - name: "MINsCH3"
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-    - name: "MINdCH2"
-      dtype: float64
-    - name: "MINssCH2"
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-    - name: "MINtCH"
-      dtype: float64
-    - name: "MINdsCH"
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-    - name: "MINaaCH"
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-    - name: "MINsssCH"
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-    - name: "MINddC"
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-    - name: "MINtsC"
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-    - name: "MINdssC"
-      dtype: float64
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-    - name: "MINaaaC"
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-    - name: "MINssssC"
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-    - name: "MINsNH3"
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-    - name: "MINsNH2"
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-    - name: "MINssNH2"
-      dtype: float64
-    - name: "MINdNH"
-      dtype: float64
-    - name: "MINssNH"
-      dtype: float64
-    - name: "MINaaNH"
-      dtype: float64
-    - name: "MINtN"
-      dtype: float64
-    - name: "MINsssNH"
-      dtype: float64
-    - name: "MINdsN"
-      dtype: float64
-    - name: "MINaaN"
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-    - name: "MINsssN"
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-    - name: "MINddsN"
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-    - name: "MINaasN"
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-    - name: "MINssssN"
-      dtype: float64
-    - name: "MINsOH"
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-    - name: "MINssO"
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-    - name: "MINaaO"
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-    - name: "MINssPH"
-      dtype: float64
-    - name: "MINsssP"
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-    - name: "MINsssssP"
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-    - name: "MINssS"
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-    - name: "MINddssS"
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-    - name: "MINsCl"
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-    - name: "MINsGeH3"
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-    - name: "MINssGeH2"
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-    - name: "MINsssGeH"
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-    - name: "MINssssGe"
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-    - name: "MINsAsH2"
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-    - name: "MINssAsH"
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+    dtype: float64
+  - name: VR2_Dzpe
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+  - name: VR3_Dzpe
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+  - name: SpAbs_Dzare
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+  - name: SpMax_Dzare
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+  - name: SpDiam_Dzare
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+  - name: SpAD_Dzare
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+  - name: SpMAD_Dzare
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+  - name: LogEE_Dzare
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+  - name: SM1_Dzare
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+  - name: VE1_Dzare
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+  - name: VE2_Dzare
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+  - name: VE3_Dzare
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+  - name: VR1_Dzare
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+  - name: VR2_Dzare
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+  - name: VR3_Dzare
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+  - name: SpAbs_Dzp
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+  - name: SpMax_Dzp
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+  - name: SpDiam_Dzp
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+  - name: SpAD_Dzp
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+  - name: SpMAD_Dzp
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+  - name: LogEE_Dzp
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+  - name: SM1_Dzp
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+  - name: VE1_Dzp
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+  - name: VE2_Dzp
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+  - name: VE3_Dzp
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+  - name: VR1_Dzp
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+  - name: VR2_Dzp
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+  - name: VR3_Dzp
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+  - name: SpAbs_Dzi
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+  - name: SpMax_Dzi
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+  - name: SpDiam_Dzi
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+  - name: SpAD_Dzi
+    dtype: float64
+  - name: SpMAD_Dzi
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+    dtype: float64
+  - name: SM1_Dzi
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+  - name: VE1_Dzi
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+  - name: VR2_Dzi
+    dtype: float64
+  - name: VR3_Dzi
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+  - name: BertzCT
+    dtype: float64
+  - name: nBonds
+    dtype: int64
+  - name: nBondsO
+    dtype: int64
+  - name: nBondsS
+    dtype: int64
+  - name: nBondsD
+    dtype: int64
+  - name: nBondsT
+    dtype: int64
+  - name: nBondsA
+    dtype: int64
+  - name: nBondsM
+    dtype: int64
+  - name: nBondsKS
+    dtype: int64
+  - name: nBondsKD
+    dtype: int64
+  - name: RNCG
+    dtype: float64
+  - name: RPCG
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+  - name: C1SP1
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+  - name: C2SP1
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+  - name: C1SP2
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+  - name: C3SP2
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+  - name: C1SP3
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+  - name: C2SP3
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+  - name: FCSP3
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+  - name: Xch-3d
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+  - name: Xch-4d
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+  - name: Xch-5d
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+  - name: Xch-6d
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+  - name: Xch-7d
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+  - name: Xch-3dv
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+  - name: Xch-4dv
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+  - name: Xch-5dv
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+  - name: Xch-6dv
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+  - name: Xch-7dv
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+  - name: Xc-5d
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+  - name: AXp-3d
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+  - name: AXp-7d
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+  - name: AXp-4dv
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+  - name: AXp-5dv
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+  - name: AXp-6dv
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+  - name: AXp-7dv
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+  - name: SZ
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+  - name: Sm
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+  - name: Sse
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+  - name: Spe
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+  - name: Sare
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+  - name: MZ
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+  - name: Mm
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+  - name: Mv
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+  - name: Mse
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+  - name: Mpe
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+  - name: Mare
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+  - name: Mp
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+  - name: Mi
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+  - name: SpMax_Dt
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+  - name: SpDiam_Dt
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+  - name: SpMAD_Dt
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+  - name: SM1_Dt
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+  - name: DetourIndex
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+  - name: SpMAD_D
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+  - name: NssCH2
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+  - name: NdsCH
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+  - name: NaaCH
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+  - name: NddC
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+  - name: NtsC
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+  - name: NdssC
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+  - name: NaasC
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+  - name: NaaaC
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+  - name: NsNH3
+    dtype: int64
+  - name: NsNH2
+    dtype: int64
+  - name: NssNH2
+    dtype: int64
+  - name: NdNH
+    dtype: int64
+  - name: NssNH
+    dtype: int64
+  - name: NaaNH
+    dtype: int64
+  - name: NtN
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+  - name: NsssNH
+    dtype: int64
+  - name: NdsN
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+  - name: NaaN
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+  - name: NsssN
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+  - name: NddsN
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+  - name: NaasN
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+  - name: NsOH
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+  - name: NdO
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+  - name: NssO
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+  - name: NaaO
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+  - name: NsSiH3
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+  - name: NsssSiH
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+  - name: NddssSe
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+  - name: NsSnH3
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+  - name: SaaNH
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+  - name: StN
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+  - name: SaaS
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+  - name: SsCl
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+  - name: MAXssBe
+    dtype: float64
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+  - name: MAXsssB
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+  - name: MAXddC
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+  - name: MAXtsC
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+  - name: MAXdssC
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+  - name: MAXaasC
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+  - name: MAXaaaC
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+  - name: MAXaaNH
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+  - name: MAXtN
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+  - name: MAXsssNH
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+  - name: MAXaaN
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+  - name: MAXsOH
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+    dtype: int64
+  - name: n9FARing
+    dtype: int64
+  - name: n10FARing
+    dtype: int64
+  - name: n11FARing
+    dtype: int64
+  - name: n12FARing
+    dtype: int64
+  - name: nG12FARing
+    dtype: int64
+  - name: nFAHRing
+    dtype: int64
+  - name: n4FAHRing
+    dtype: int64
+  - name: n5FAHRing
+    dtype: int64
+  - name: n6FAHRing
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+  - name: n7FAHRing
+    dtype: int64
+  - name: n8FAHRing
+    dtype: int64
+  - name: n9FAHRing
+    dtype: int64
+  - name: n10FAHRing
+    dtype: int64
+  - name: n11FAHRing
+    dtype: int64
+  - name: n12FAHRing
+    dtype: int64
+  - name: nG12FAHRing
+    dtype: int64
+  - name: nRot
+    dtype: int64
+  - name: RotRatio
+    dtype: float64
+  - name: SLogP
+    dtype: float64
+  - name: SMR
+    dtype: float64
+  - name: TopoPSA(NO)
+    dtype: float64
+  - name: TopoPSA
+    dtype: float64
+  - name: GGI1
+    dtype: float64
+  - name: GGI2
+    dtype: float64
+  - name: GGI3
+    dtype: float64
+  - name: GGI4
+    dtype: float64
+  - name: GGI5
+    dtype: float64
+  - name: GGI6
+    dtype: float64
+  - name: GGI7
+    dtype: float64
+  - name: GGI8
+    dtype: float64
+  - name: GGI9
+    dtype: float64
+  - name: GGI10
+    dtype: float64
+  - name: JGI1
+    dtype: float64
+  - name: JGI2
+    dtype: float64
+  - name: JGI3
+    dtype: float64
+  - name: JGI4
+    dtype: float64
+  - name: JGI5
+    dtype: float64
+  - name: JGI6
+    dtype: float64
+  - name: JGI7
+    dtype: float64
+  - name: JGI8
+    dtype: float64
+  - name: JGI9
+    dtype: float64
+  - name: JGI10
+    dtype: float64
+  - name: JGT10
+    dtype: float64
+  - name: Diameter
+    dtype: int64
+  - name: Radius
+    dtype: int64
+  - name: TopoShapeIndex
+    dtype: float64
+  - name: PetitjeanIndex
+    dtype: float64
+  - name: Vabc
+    dtype: float64
+  - name: VAdjMat
+    dtype: float64
+  - name: MWC01
+    dtype: int64
+  - name: MWC02
+    dtype: float64
+  - name: MWC03
+    dtype: float64
+  - name: MWC04
+    dtype: float64
+  - name: MWC05
+    dtype: float64
+  - name: MWC06
+    dtype: float64
+  - name: MWC07
+    dtype: float64
+  - name: MWC08
+    dtype: float64
+  - name: MWC09
+    dtype: float64
+  - name: MWC10
+    dtype: float64
+  - name: TMWC10
+    dtype: float64
+  - name: SRW02
+    dtype: float64
+  - name: SRW03
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+  - name: SRW04
+    dtype: float64
+  - name: SRW05
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+  - name: SRW06
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+  - name: SRW07
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+  - name: SRW08
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+  - name: SRW09
+    dtype: float64
+  - name: SRW10
+    dtype: float64
+  - name: TSRW10
+    dtype: float64
+  - name: MW
+    dtype: float64
+  - name: AMW
+    dtype: float64
+  - name: WPath
+    dtype: int64
+  - name: WPol
+    dtype: int64
+  - name: Zagreb1
+    dtype: int64
+  - name: Zagreb2
+    dtype: int64
+  - name: mZagreb1
+    dtype: float64
+  - name: mZagreb2
+    dtype: float64
+  - name: ClusterNo
+    dtype: int64
+  - name: MolCount
+    dtype: int64
   splits:
-    - name: train
-      num_bytes: 10347848
-      num_examples: 795
-    - name: test
-      num_bytes: 3423336
-      num_examples: 263
+  - name: train
+    num_bytes: 10644655
+    num_examples: 795
+  - name: test
+    num_bytes: 3535016
+    num_examples: 263
+  download_size: 9687994
+  dataset_size: 14179671
 ---
 
 # Blood-Brain Barrier Database (B3DB)