CORAL: Model for No Observed Adverse Effect Level (NOAEL)

CORAL: Model for No Observed Adverse Effect Level (NOAEL)

Andrey A. Toropova*, Alla P. Toropovaa, Fabiola Pizzoa,

Anna Lombardoa, Domenico Gadaletaa,b, Emilio Benfenatia

aIRCCS-Istituto di Ricerche FarmacologicheMario Negri, Via La Masa 19, 20159 Milano, Italy

b Università degli Studi di Bari “Aldo Moro”, Dipartimento di Farmacia, Scienze del Farmaco, Via Orabona 4, 70125 Bari, Italy

Supplementary materials

Table S1

Correlation weights; frequencies of attributes (extracted from SMILES or from graph of atomic orbitals) in the training (TRN) and test (TST) sets; and defects of attributes for three different distributions into the training and test sets. The stable promoters of lgNOAEL increase are indicated by green. The stable promoters of lgNOAEL decrease are indicated by red. The digits “1,2, and 3” are related to three random splits into training and test sets.

Table S2

The numerical data on the correlation weights for twelve different splits into the training set and test set.

Table S3

The calculation of the DCW(1,30) for split 1

SMILES = O=C(C)C(O)C

CAS = 513-86-0

Table S4

List of compounds selected in the external validation set. The data represented in format:

“CAS SMILES lgNOAEL”

Table S5

Twelve random splits into the training set and test set.

Table S1

Correlation weights; frequencies of attributes (extracted from SMILES or from graph of atomic orbitals) in the training (TRN) and test (TST) sets; and defects of attributes for three different distributions into the training and test sets. The stable promoters of lgNOAEL increase are indicated by green. The stable promoters of lgNOAEL decrease are indicated by red. The digits “1,2, and 3” are related to three random splits into training and test sets.

SAk / 1 / 2 / 3 / 1 / 2 / 3 / 1 / 2 / 3
CW(SAk) / CW(SAk) / CW(SAk) / TRN / TST / TRN / TST / TRN / TST / dSAk / dSAk / dSAk
NOSP00000000 / 2.06286 / 0.50255 / 1.80885 / 19 / 0 / 15 / 4 / 18 / 1 / 1 / 0.0050 / 0.0065
NOSP01000000 / -2.56421 / -2.62001 / -1.49964 / 44 / 14 / 51 / 7 / 49 / 9 / 0.0073 / 0.0015 / 0.0010
NOSP01100000 / 8.56034 / 13.37610 / 3.56569 / 3 / 0 / 2 / 1 / 3 / 0 / 1 / 0.0140 / 1
NOSP10000000 / 11.87666 / 12.19009 / 10.49602 / 9 / 1 / 8 / 2 / 8 / 2 / 0.0030 / 0.0043 / 0.0043
NOSP10100000 / 14.75158 / 12.18616 / 8.69173 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
NOSP11000000 / 3.55837 / 3.06251 / 2.12231 / 15 / 0 / 14 / 1 / 11 / 4 / 1 / 0.0055 / 0.0091
NOSP11100000 / 9.18809 / 5.80990 / 6.31109 / 6 / 1 / 6 / 1 / 7 / 0 / 0.0001 / 0.0001 / 1
HALO00000000 / 7.25087 / 4.87581 / 6.99694 / 69 / 13 / 72 / 10 / 68 / 14 / 0.0012 / 0.0014 / 0.0021
HALO01000000 / 1.12347 / -0.87381 / 0.43381 / 27 / 3 / 25 / 5 / 28 / 2 / 0.0030 / 0.0018 / 0.0055
HALO10000000 / 1.69139 / 0.0 / 2.50160 / 1 / 0 / 0 / 1 / 1 / 0 / 1 / 0.0000 / 1
BOND00000000 / 0.75036 / 1.19238 / 1.43274 / 49 / 8 / 50 / 7 / 48 / 9 / 0.0001 / 0.0014 / 0.0012
BOND01000000 / 3.50096 / 3.87342 / 3.62089 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
BOND10000000 / 3.37175 / 3.99819 / 3.06571 / 45 / 8 / 44 / 9 / 46 / 7 / 0.0007 / 0.0021 / 0.0007
BOND11000000 / 10.50478 / 11.18987 / 12.31463 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-1s1 3... / -0.37032 / -0.37246 / 1.37168 / 53 / 9 / 54 / 8 / 53 / 9 / 0.0003 / 0.0009 / 0.0003
EC0-1s2 11.. / 2.81354 / 1.37513 / 0.62211 / 25 / 2 / 23 / 4 / 25 / 2 / 0.0049 / 0.0005 / 0.0049
EC0-1s2 12.. / 1.05852 / 0.62642 / 0.62105 / 18 / 4 / 18 / 4 / 19 / 3 / 0.0029 / 0.0029 / 0.0004
EC0-1s2 13.. / 2.81012 / 1.00035 / 1.94140 / 4 / 0 / 2 / 2 / 4 / 0 / 1 / 0.0261 / 1
EC0-1s2 14.. / 10.00161 / 10.69057 / 10.50140 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
EC0-1s2 18.. / -0.62359 / -2.12073 / -1.87368 / 3 / 1 / 2 / 2 / 3 / 1 / 0.0079 / 0.0261 / 0.0079
EC0-1s2 20.. / 10.18381 / 9.56349 / 6.62050 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-1s2 3... / -1.74865 / -1.93873 / -1.31276 / 96 / 16 / 96 / 16 / 96 / 16 / 0.0001 / 0.0001 / 0.0001
EC0-1s2 5... / -3.99796 / -2.50040 / -3.50331 / 8 / 1 / 7 / 2 / 9 / 0 / 0.0022 / 0.0059 / 1
EC0-1s2 6... / -0.05893 / -0.00349 / -0.05906 / 60 / 12 / 64 / 8 / 63 / 9 / 0.0018 / 0.0022 / 0.0012
EC0-1s2 7... / 1.19072 / -0.37766 / 0.43831 / 53 / 9 / 54 / 8 / 53 / 9 / 0.0003 / 0.0009 / 0.0003
EC0-1s2 8... / 0.55933 / 0.50297 / -0.87302 / 5 / 2 / 6 / 1 / 7 / 0 / 0.0105 / 0.0001 / 1
EC0-1s2 9... / 0.80918 / -0.12816 / -0.31588 / 85 / 13 / 85 / 13 / 83 / 15 / 0.0007 / 0.0007 / 0.0008
EC0-2p2 11.. / 0.49594 / -0.12203 / 0.43623 / 25 / 2 / 23 / 4 / 25 / 2 / 0.0049 / 0.0005 / 0.0049
EC0-2p2 12.. / -0.00433 / -0.06543 / 0.18313 / 12 / 3 / 13 / 2 / 12 / 3 / 0.0043 / 0.0006 / 0.0043
EC0-2p2 13.. / 1.80831 / -0.12657 / 1.74786 / 4 / 0 / 2 / 2 / 4 / 0 / 1 / 0.0261 / 1
EC0-2p2 14.. / 9.75248 / 8.18438 / 6.99533 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-2p2 18.. / -0.87841 / -1.12469 / -1.74992 / 3 / 1 / 2 / 2 / 3 / 1 / 0.0079 / 0.0261 / 0.0079
EC0-2p2 20.. / 9.81557 / 6.93393 / 8.93496 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-2p2 3... / 3.93986 / 3.94131 / 2.94027 / 68 / 12 / 71 / 9 / 69 / 11 / 0.0006 / 0.0021 / 0.0003
EC0-2p2 5... / 12.74776 / 15.00257 / 10.37626 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
EC0-2p2 6... / 0.18695 / 0.44035 / 0.24955 / 48 / 10 / 53 / 5 / 52 / 6 / 0.0022 / 0.0040 / 0.0028
EC0-2p2 7... / 0.18649 / 1.06262 / -0.43903 / 53 / 9 / 54 / 8 / 53 / 9 / 0.0003 / 0.0009 / 0.0003
EC0-2p2 8... / 1.05953 / -1.06199 / 5.56216 / 5 / 1 / 6 / 0 / 6 / 0 / 0.0018 / 1 / 1
EC0-2p2 9... / -0.68638 / 0.50335 / -1.06019 / 84 / 13 / 84 / 13 / 82 / 15 / 0.0006 / 0.0006 / 0.0009
EC0-2p3 3... / -1.00056 / -1.99748 / -1.93261 / 16 / 0 / 14 / 2 / 12 / 4 / 1 / 0.0012 / 0.0079
EC0-2p3 6... / -1.49966 / -1.43328 / -0.56112 / 16 / 1 / 16 / 1 / 14 / 3 / 0.0060 / 0.0060 / 0.0025
EC0-2p3 8... / 0.0 / 0.0 / -3.49581 / 0 / 1 / 0 / 1 / 1 / 0 / 0.0000 / 0.0000 / 1
EC0-2p3 9... / 5.43432 / 6.93384 / 5.68719 / 4 / 0 / 3 / 1 / 4 / 0 / 1 / 0.0079 / 1
EC0-2p4 3... / 0.18758 / -0.62997 / -0.25056 / 56 / 13 / 61 / 8 / 58 / 11 / 0.0034 / 0.0019 / 0.0013
EC0-2p4 5... / -4.31409 / -2.62512 / -2.43561 / 7 / 1 / 6 / 2 / 8 / 0 / 0.0012 / 0.0079 / 1
EC0-2p4 6... / 0.87827 / 1.00375 / 0.81510 / 29 / 7 / 32 / 4 / 29 / 7 / 0.0038 / 0.0022 / 0.0038
EC0-2p5 3... / 3.30930 / 0.0 / 2.74557 / 1 / 0 / 0 / 1 / 1 / 0 / 1 / 0.0000 / 1
EC0-2p6 12.. / 2.44174 / -0.43471 / 4.31356 / 6 / 1 / 5 / 2 / 7 / 0 / 0.0001 / 0.0105 / 1
EC0-2p6 14.. / 2.80816 / 0.43890 / -2.06585 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-2p6 3... / 1.74750 / 2.05951 / 1.87197 / 27 / 3 / 25 / 5 / 28 / 2 / 0.0030 / 0.0018 / 0.0055
EC0-2p6 5... / -2.31549 / -1.93968 / 1.30975 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-2p6 6... / -0.19120 / -4.87185 / -0.05900 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
EC0-2s2 11.. / 0.74971 / 1.18780 / 1.69049 / 25 / 2 / 23 / 4 / 25 / 2 / 0.0049 / 0.0005 / 0.0049
EC0-2s2 12.. / -0.06216 / 0.99722 / 0.87471 / 18 / 4 / 18 / 4 / 19 / 3 / 0.0029 / 0.0029 / 0.0004
EC0-2s2 13.. / 1.44065 / 1.56015 / 0.56044 / 4 / 0 / 2 / 2 / 4 / 0 / 1 / 0.0261 / 1
EC0-2s2 14.. / 9.12652 / 10.68501 / 9.43835 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
EC0-2s2 18.. / -1.12160 / -2.05829 / -1.12049 / 3 / 1 / 2 / 2 / 3 / 1 / 0.0079 / 0.0261 / 0.0079
EC0-2s2 20.. / 9.50097 / 7.12283 / 8.12196 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-2s2 3... / -1.50150 / -1.50137 / -1.62323 / 96 / 16 / 96 / 16 / 96 / 16 / 0.0001 / 0.0001 / 0.0001
EC0-2s2 5... / -4.37904 / -2.74523 / -3.24653 / 8 / 1 / 7 / 2 / 9 / 0 / 0.0022 / 0.0059 / 1
EC0-2s2 6... / -0.56515 / -0.87798 / -0.49623 / 60 / 12 / 64 / 8 / 63 / 9 / 0.0018 / 0.0022 / 0.0012
EC0-2s2 7... / 0.74678 / 1.31039 / 0.18538 / 53 / 9 / 54 / 8 / 53 / 9 / 0.0003 / 0.0009 / 0.0003
EC0-2s2 8... / 0.00408 / 1.12156 / -2.00167 / 5 / 2 / 6 / 1 / 7 / 0 / 0.0105 / 0.0001 / 1
EC0-2s2 9... / -0.12740 / -0.25028 / 1.31364 / 85 / 13 / 85 / 13 / 83 / 15 / 0.0007 / 0.0007 / 0.0008
EC0-3p4 12.. / 3.62388 / -1.62088 / 0.25116 / 6 / 1 / 5 / 2 / 7 / 0 / 0.0001 / 0.0105 / 1
EC0-3p4 14.. / 0.75372 / -2.18349 / -1.68319 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-3p4 3... / 17.81111 / 20.94247 / 17.12429 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-3p4 6... / -1.37787 / -0.24518 / -1.44082 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1
EC0-3p5 3... / 1.56132 / 1.12928 / 1.37114 / 26 / 3 / 24 / 5 / 27 / 2 / 0.0028 / 0.0022 / 0.0053
EC0-3p5 5... / -0.31676 / -1.81734 / -0.24706 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-3s2 12.. / 6.50366 / 2.68465 / 3.30969 / 6 / 1 / 5 / 2 / 7 / 0 / 0.0001 / 0.0105 / 1
EC0-3s2 14.. / -0.49606 / -3.68653 / -0.81163 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-3s2 3... / 0.25493 / 2.12190 / 0.69250 / 27 / 3 / 25 / 5 / 28 / 2 / 0.0030 / 0.0018 / 0.0055
EC0-3s2 5... / -0.62730 / -2.68273 / -1.06306 / 1 / 0 / 1 / 0 / 1 / 0 / 1 / 1 / 1
EC0-3s2 6... / -1.50359 / 0.37967 / 1.31679 / 2 / 0 / 2 / 0 / 2 / 0 / 1 / 1 / 1

Table S2

The numerical data on the correlation weights for twelve different splits into the training set and test set.

SAk / CW(SAk) / Frequency of SAk in the training set / Frequency of SAk in the test set / SAk-Defect
Split 1
BOND00000000 / 0.75036 / 49 / 8 / 0.0001
BOND01000000 / 3.50096 / 2 / 0 / 1.0000
BOND10000000 / 3.37175 / 45 / 8 / 0.0007
BOND11000000 / 10.50478 / 1 / 0 / 1.0000
EC0-1s1 3... / -0.37032 / 53 / 9 / 0.0003
EC0-1s2 11.. / 2.81354 / 25 / 2 / 0.0049
EC0-1s2 12.. / 1.05852 / 18 / 4 / 0.0029
EC0-1s2 13.. / 2.81012 / 4 / 0 / 1.0000
EC0-1s2 14.. / 10.00161 / 2 / 0 / 1.0000
EC0-1s2 18.. / -0.62359 / 3 / 1 / 0.0079
EC0-1s2 20.. / 10.18381 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.74865 / 96 / 16 / 0.0001
EC0-1s2 5... / -3.99796 / 8 / 1 / 0.0022
EC0-1s2 6... / -0.05893 / 60 / 12 / 0.0018
EC0-1s2 7... / 1.19072 / 53 / 9 / 0.0003
EC0-1s2 8... / 0.55933 / 5 / 2 / 0.0105
EC0-1s2 9... / 0.80918 / 85 / 13 / 0.0007
EC0-2p2 11.. / 0.49594 / 25 / 2 / 0.0049
EC0-2p2 12.. / -0.00433 / 12 / 3 / 0.0043
EC0-2p2 13.. / 1.80831 / 4 / 0 / 1.0000
EC0-2p2 14.. / 9.75248 / 1 / 0 / 1.0000
EC0-2p2 18.. / -0.87841 / 3 / 1 / 0.0079
EC0-2p2 20.. / 9.81557 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.93986 / 68 / 12 / 0.0006
EC0-2p2 5... / 12.74776 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.18695 / 48 / 10 / 0.0022
EC0-2p2 7... / 0.18649 / 53 / 9 / 0.0003
EC0-2p2 8... / 1.05953 / 5 / 1 / 0.0018
EC0-2p2 9... / -0.68638 / 84 / 13 / 0.0006
EC0-2p3 3... / -1.00056 / 16 / 0 / 1.0000
EC0-2p3 6... / -1.49966 / 16 / 1 / 0.0060
EC0-2p3 8... / 0.0 / 0 / 1 / 0.0000
EC0-2p3 9... / 5.43432 / 4 / 0 / 1.0000
EC0-2p4 3... / 0.18758 / 56 / 13 / 0.0034
EC0-2p4 5... / -4.31409 / 7 / 1 / 0.0012
EC0-2p4 6... / 0.87827 / 29 / 7 / 0.0038
EC0-2p5 3... / 3.30930 / 1 / 0 / 1.0000
EC0-2p6 12.. / 2.44174 / 6 / 1 / 0.0001
EC0-2p6 14.. / 2.80816 / 1 / 0 / 1.0000
EC0-2p6 3... / 1.74750 / 27 / 3 / 0.0030
EC0-2p6 5... / -2.31549 / 1 / 0 / 1.0000
EC0-2p6 6... / -0.19120 / 2 / 0 / 1.0000
EC0-2s2 11.. / 0.74971 / 25 / 2 / 0.0049
EC0-2s2 12.. / -0.06216 / 18 / 4 / 0.0029
EC0-2s2 13.. / 1.44065 / 4 / 0 / 1.0000
EC0-2s2 14.. / 9.12652 / 2 / 0 / 1.0000
EC0-2s2 18.. / -1.12160 / 3 / 1 / 0.0079
EC0-2s2 20.. / 9.50097 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.50150 / 96 / 16 / 0.0001
EC0-2s2 5... / -4.37904 / 8 / 1 / 0.0022
EC0-2s2 6... / -0.56515 / 60 / 12 / 0.0018
EC0-2s2 7... / 0.74678 / 53 / 9 / 0.0003
EC0-2s2 8... / 0.00408 / 5 / 2 / 0.0105
EC0-2s2 9... / -0.12740 / 85 / 13 / 0.0007
EC0-3p4 12.. / 3.62388 / 6 / 1 / 0.0001
EC0-3p4 14.. / 0.75372 / 1 / 0 / 1.0000
EC0-3p4 3... / 17.81111 / 1 / 0 / 1.0000
EC0-3p4 6... / -1.37787 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.56132 / 26 / 3 / 0.0028
EC0-3p5 5... / -0.31676 / 1 / 0 / 1.0000
EC0-3s2 12.. / 6.50366 / 6 / 1 / 0.0001
EC0-3s2 14.. / -0.49606 / 1 / 0 / 1.0000
EC0-3s2 3... / 0.25493 / 27 / 3 / 0.0030
EC0-3s2 5... / -0.62730 / 1 / 0 / 1.0000
EC0-3s2 6... / -1.50359 / 2 / 0 / 1.0000
HALO00000000 / 7.25087 / 69 / 13 / 0.0012
HALO01000000 / 1.12347 / 27 / 3 / 0.0030
HALO10000000 / 1.69139 / 1 / 0 / 1.0000
NOSP00000000 / 2.06286 / 19 / 0 / 1.0000
NOSP01000000 / -2.56421 / 44 / 14 / 0.0073
NOSP01100000 / 8.56034 / 3 / 0 / 1.0000
NOSP10000000 / 11.87666 / 9 / 1 / 0.0030
NOSP10100000 / 14.75158 / 1 / 0 / 1.0000
NOSP11000000 / 3.55837 / 15 / 0 / 1.0000
NOSP11100000 / 9.18809 / 6 / 1 / 0.0001
Split 2
BOND00000000 / 1.19238 / 50 / 7 / 0.0014
BOND01000000 / 3.87342 / 2 / 0 / 1.0000
BOND10000000 / 3.99819 / 44 / 9 / 0.0021
BOND11000000 / 11.18987 / 1 / 0 / 1.0000
EC0-1s1 3... / -0.37246 / 54 / 8 / 0.0009
EC0-1s2 11.. / 1.37513 / 23 / 4 / 0.0005
EC0-1s2 12.. / 0.62642 / 18 / 4 / 0.0029
EC0-1s2 13.. / 1.00035 / 2 / 2 / 0.0261
EC0-1s2 14.. / 10.69057 / 2 / 0 / 1.0000
EC0-1s2 18.. / -2.12073 / 2 / 2 / 0.0261
EC0-1s2 20.. / 9.56349 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.93873 / 96 / 16 / 0.0001
EC0-1s2 5... / -2.50040 / 7 / 2 / 0.0059
EC0-1s2 6... / -0.00349 / 64 / 8 / 0.0022
EC0-1s2 7... / -0.37766 / 54 / 8 / 0.0009
EC0-1s2 8... / 0.50297 / 6 / 1 / 0.0001
EC0-1s2 9... / -0.12816 / 85 / 13 / 0.0007
EC0-2p2 11.. / -0.12203 / 23 / 4 / 0.0005
EC0-2p2 12.. / -0.06543 / 13 / 2 / 0.0006
EC0-2p2 13.. / -0.12657 / 2 / 2 / 0.0261
EC0-2p2 14.. / 8.18438 / 1 / 0 / 1.0000
EC0-2p2 18.. / -1.12469 / 2 / 2 / 0.0261
EC0-2p2 20.. / 6.93393 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.94131 / 71 / 9 / 0.0021
EC0-2p2 5... / 15.00257 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.44035 / 53 / 5 / 0.0040
EC0-2p2 7... / 1.06262 / 54 / 8 / 0.0009
EC0-2p2 8... / -1.06199 / 6 / 0 / 1.0000
EC0-2p2 9... / 0.50335 / 84 / 13 / 0.0006
EC0-2p3 3... / -1.99748 / 14 / 2 / 0.0012
EC0-2p3 6... / -1.43328 / 16 / 1 / 0.0060
EC0-2p3 8... / 0.0 / 0 / 1 / 0.0000
EC0-2p3 9... / 6.93384 / 3 / 1 / 0.0079
EC0-2p4 3... / -0.62997 / 61 / 8 / 0.0019
EC0-2p4 5... / -2.62512 / 6 / 2 / 0.0079
EC0-2p4 6... / 1.00375 / 32 / 4 / 0.0022
EC0-2p5 3... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 12.. / -0.43471 / 5 / 2 / 0.0105
EC0-2p6 14.. / 0.43890 / 1 / 0 / 1.0000
EC0-2p6 3... / 2.05951 / 25 / 5 / 0.0018
EC0-2p6 5... / -1.93968 / 1 / 0 / 1.0000
EC0-2p6 6... / -4.87185 / 2 / 0 / 1.0000
EC0-2s2 11.. / 1.18780 / 23 / 4 / 0.0005
EC0-2s2 12.. / 0.99722 / 18 / 4 / 0.0029
EC0-2s2 13.. / 1.56015 / 2 / 2 / 0.0261
EC0-2s2 14.. / 10.68501 / 2 / 0 / 1.0000
EC0-2s2 18.. / -2.05829 / 2 / 2 / 0.0261
EC0-2s2 20.. / 7.12283 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.50137 / 96 / 16 / 0.0001
EC0-2s2 5... / -2.74523 / 7 / 2 / 0.0059
EC0-2s2 6... / -0.87798 / 64 / 8 / 0.0022
EC0-2s2 7... / 1.31039 / 54 / 8 / 0.0009
EC0-2s2 8... / 1.12156 / 6 / 1 / 0.0001
EC0-2s2 9... / -0.25028 / 85 / 13 / 0.0007
EC0-3p4 12.. / -1.62088 / 5 / 2 / 0.0105
EC0-3p4 14.. / -2.18349 / 1 / 0 / 1.0000
EC0-3p4 3... / 20.94247 / 1 / 0 / 1.0000
EC0-3p4 6... / -0.24518 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.12928 / 24 / 5 / 0.0022
EC0-3p5 5... / -1.81734 / 1 / 0 / 1.0000
EC0-3s2 12.. / 2.68465 / 5 / 2 / 0.0105
EC0-3s2 14.. / -3.68653 / 1 / 0 / 1.0000
EC0-3s2 3... / 2.12190 / 25 / 5 / 0.0018
EC0-3s2 5... / -2.68273 / 1 / 0 / 1.0000
EC0-3s2 6... / 0.37967 / 2 / 0 / 1.0000
HALO00000000 / 4.87581 / 72 / 10 / 0.0014
HALO01000000 / -0.87381 / 25 / 5 / 0.0018
HALO10000000 / 0.0 / 0 / 1 / 0.0000
NOSP00000000 / 0.50255 / 15 / 4 / 0.0050
NOSP01000000 / -2.62001 / 51 / 7 / 0.0015
NOSP01100000 / 13.37610 / 2 / 1 / 0.0140
NOSP10000000 / 12.19009 / 8 / 2 / 0.0043
NOSP10100000 / 12.18616 / 1 / 0 / 1.0000
NOSP11000000 / 3.06251 / 14 / 1 / 0.0055
NOSP11100000 / 5.80990 / 6 / 1 / 0.0001
Split 3
BOND00000000 / 1.43274 / 48 / 9 / 0.0012
BOND01000000 / 3.62089 / 2 / 0 / 1.0000
BOND10000000 / 3.06571 / 46 / 7 / 0.0007
BOND11000000 / 12.31463 / 1 / 0 / 1.0000
EC0-1s1 3... / 1.37168 / 53 / 9 / 0.0003
EC0-1s2 11.. / 0.62211 / 25 / 2 / 0.0049
EC0-1s2 12.. / 0.62105 / 19 / 3 / 0.0004
EC0-1s2 13.. / 1.94140 / 4 / 0 / 1.0000
EC0-1s2 14.. / 10.50140 / 2 / 0 / 1.0000
EC0-1s2 18.. / -1.87368 / 3 / 1 / 0.0079
EC0-1s2 20.. / 6.62050 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.31276 / 96 / 16 / 0.0001
EC0-1s2 5... / -3.50331 / 9 / 0 / 1.0000
EC0-1s2 6... / -0.05906 / 63 / 9 / 0.0012
EC0-1s2 7... / 0.43831 / 53 / 9 / 0.0003
EC0-1s2 8... / -0.87302 / 7 / 0 / 1.0000
EC0-1s2 9... / -0.31588 / 83 / 15 / 0.0008
EC0-2p2 11.. / 0.43623 / 25 / 2 / 0.0049
EC0-2p2 12.. / 0.18313 / 12 / 3 / 0.0043
EC0-2p2 13.. / 1.74786 / 4 / 0 / 1.0000
EC0-2p2 14.. / 6.99533 / 1 / 0 / 1.0000
EC0-2p2 18.. / -1.74992 / 3 / 1 / 0.0079
EC0-2p2 20.. / 8.93496 / 1 / 0 / 1.0000
EC0-2p2 3... / 2.94027 / 69 / 11 / 0.0003
EC0-2p2 5... / 10.37626 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.24955 / 52 / 6 / 0.0028
EC0-2p2 7... / -0.43903 / 53 / 9 / 0.0003
EC0-2p2 8... / 5.56216 / 6 / 0 / 1.0000
EC0-2p2 9... / -1.06019 / 82 / 15 / 0.0009
EC0-2p3 3... / -1.93261 / 12 / 4 / 0.0079
EC0-2p3 6... / -0.56112 / 14 / 3 / 0.0025
EC0-2p3 8... / -3.49581 / 1 / 0 / 1.0000
EC0-2p3 9... / 5.68719 / 4 / 0 / 1.0000
EC0-2p4 3... / -0.25056 / 58 / 11 / 0.0013
EC0-2p4 5... / -2.43561 / 8 / 0 / 1.0000
EC0-2p4 6... / 0.81510 / 29 / 7 / 0.0038
EC0-2p5 3... / 2.74557 / 1 / 0 / 1.0000
EC0-2p6 12.. / 4.31356 / 7 / 0 / 1.0000
EC0-2p6 14.. / -2.06585 / 1 / 0 / 1.0000
EC0-2p6 3... / 1.87197 / 28 / 2 / 0.0055
EC0-2p6 5... / 1.30975 / 1 / 0 / 1.0000
EC0-2p6 6... / -0.05900 / 2 / 0 / 1.0000
EC0-2s2 11.. / 1.69049 / 25 / 2 / 0.0049
EC0-2s2 12.. / 0.87471 / 19 / 3 / 0.0004
EC0-2s2 13.. / 0.56044 / 4 / 0 / 1.0000
EC0-2s2 14.. / 9.43835 / 2 / 0 / 1.0000
EC0-2s2 18.. / -1.12049 / 3 / 1 / 0.0079
EC0-2s2 20.. / 8.12196 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.62323 / 96 / 16 / 0.0001
EC0-2s2 5... / -3.24653 / 9 / 0 / 1.0000
EC0-2s2 6... / -0.49623 / 63 / 9 / 0.0012
EC0-2s2 7... / 0.18538 / 53 / 9 / 0.0003
EC0-2s2 8... / -2.00167 / 7 / 0 / 1.0000
EC0-2s2 9... / 1.31364 / 83 / 15 / 0.0008
EC0-3p4 12.. / 0.25116 / 7 / 0 / 1.0000
EC0-3p4 14.. / -1.68319 / 1 / 0 / 1.0000
EC0-3p4 3... / 17.12429 / 1 / 0 / 1.0000
EC0-3p4 6... / -1.44082 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.37114 / 27 / 2 / 0.0053
EC0-3p5 5... / -0.24706 / 1 / 0 / 1.0000
EC0-3s2 12.. / 3.30969 / 7 / 0 / 1.0000
EC0-3s2 14.. / -0.81163 / 1 / 0 / 1.0000
EC0-3s2 3... / 0.69250 / 28 / 2 / 0.0055
EC0-3s2 5... / -1.06306 / 1 / 0 / 1.0000
EC0-3s2 6... / 1.31679 / 2 / 0 / 1.0000
HALO00000000 / 6.99694 / 68 / 14 / 0.0021
HALO01000000 / 0.43381 / 28 / 2 / 0.0055
HALO10000000 / 2.50160 / 1 / 0 / 1.0000
NOSP00000000 / 1.80885 / 18 / 1 / 0.0065
NOSP01000000 / -1.49964 / 49 / 9 / 0.0010
NOSP01100000 / 3.56569 / 3 / 0 / 1.0000
NOSP10000000 / 10.49602 / 8 / 2 / 0.0043
NOSP10100000 / 8.69173 / 1 / 0 / 1.0000
NOSP11000000 / 2.12231 / 11 / 4 / 0.0091
NOSP11100000 / 6.31109 / 7 / 0 / 1.0000
Split 4
BOND00000000 / 0.87466 / 51 / 6 / 0.0031
BOND01000000 / 2.93894 / 2 / 0 / 1.0000
BOND10000000 / 2.74881 / 42 / 11 / 0.0040
BOND11000000 / 8.43704 / 1 / 0 / 1.0000
EC0-1s1 3... / 0.87440 / 54 / 8 / 0.0015
EC0-1s2 11.. / 0.62472 / 20 / 7 / 0.0075
EC0-1s2 12.. / 2.56691 / 19 / 3 / 0.0010
EC0-1s2 13.. / 0.93849 / 3 / 1 / 0.0069
EC0-1s2 14.. / 9.99521 / 1 / 1 / 0.0242
EC0-1s2 18.. / -0.56398 / 3 / 1 / 0.0069
EC0-1s2 20.. / 9.50167 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.87938 / 95 / 17 / 0.0001
EC0-1s2 5... / -3.74938 / 7 / 2 / 0.0050
EC0-1s2 6... / 0.18722 / 63 / 9 / 0.0018
EC0-1s2 7... / 0.37818 / 54 / 8 / 0.0015
EC0-1s2 8... / -0.25477 / 7 / 0 / 1.0000
EC0-1s2 9... / 0.56362 / 83 / 15 / 0.0002
EC0-2p2 11.. / 1.24621 / 20 / 7 / 0.0075
EC0-2p2 12.. / 1.87849 / 13 / 2 / 0.0012
EC0-2p2 13.. / 2.24551 / 3 / 1 / 0.0069
EC0-2p2 14.. / 11.81531 / 1 / 0 / 1.0000
EC0-2p2 18.. / -2.31397 / 3 / 1 / 0.0069
EC0-2p2 20.. / 10.74795 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.56106 / 68 / 12 / 0.0000
EC0-2p2 5... / 9.43257 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.06376 / 52 / 6 / 0.0033
EC0-2p2 7... / 0.43746 / 54 / 8 / 0.0015
EC0-2p2 8... / 3.87213 / 6 / 0 / 1.0000
EC0-2p2 9... / -0.37208 / 82 / 15 / 0.0003
EC0-2p3 3... / -3.18967 / 13 / 3 / 0.0026
EC0-2p3 6... / -0.37384 / 14 / 3 / 0.0018
EC0-2p3 8... / -6.24636 / 1 / 0 / 1.0000
EC0-2p3 9... / 9.25236 / 3 / 1 / 0.0069
EC0-2p4 3... / -0.93700 / 57 / 12 / 0.0016
EC0-2p4 5... / -4.81601 / 6 / 2 / 0.0069
EC0-2p4 6... / 1.50384 / 32 / 4 / 0.0027
EC0-2p5 3... / -0.00048 / 1 / 0 / 1.0000
EC0-2p6 12.. / 5.99912 / 6 / 1 / 0.0005
EC0-2p6 14.. / 0.0 / 0 / 1 / 0.0000
EC0-2p6 3... / 1.25295 / 24 / 6 / 0.0034
EC0-2p6 5... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 6... / 3.68772 / 2 / 0 / 1.0000
EC0-2s2 11.. / 0.68265 / 20 / 7 / 0.0075
EC0-2s2 12.. / 0.56182 / 19 / 3 / 0.0010
EC0-2s2 13.. / 2.93460 / 3 / 1 / 0.0069
EC0-2s2 14.. / 13.80785 / 1 / 1 / 0.0242
EC0-2s2 18.. / -0.62145 / 3 / 1 / 0.0069
EC0-2s2 20.. / 8.87335 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.74640 / 95 / 17 / 0.0001
EC0-2s2 5... / -3.99505 / 7 / 2 / 0.0050
EC0-2s2 6... / -0.68891 / 63 / 9 / 0.0018
EC0-2s2 7... / 0.55928 / 54 / 8 / 0.0015
EC0-2s2 8... / -0.62278 / 7 / 0 / 1.0000
EC0-2s2 9... / 0.68934 / 83 / 15 / 0.0002
EC0-3p4 12.. / 2.87410 / 6 / 1 / 0.0005
EC0-3p4 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3p4 3... / 0.0 / 0 / 1 / 0.0000
EC0-3p4 6... / -0.94193 / 2 / 0 / 1.0000
EC0-3p5 3... / 3.00067 / 24 / 5 / 0.0015
EC0-3p5 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 12.. / 5.12664 / 6 / 1 / 0.0005
EC0-3s2 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3s2 3... / 1.50227 / 24 / 6 / 0.0034
EC0-3s2 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 6... / 0.81290 / 2 / 0 / 1.0000
HALO00000000 / 5.74689 / 71 / 11 / 0.0011
HALO01000000 / -0.43337 / 24 / 6 / 0.0034
HALO10000000 / 2.75430 / 1 / 0 / 1.0000
NOSP00000000 / 0.81469 / 17 / 2 / 0.0031
NOSP01000000 / -2.93731 / 49 / 9 / 0.0003
NOSP01100000 / 5.05880 / 3 / 0 / 1.0000
NOSP10000000 / 15.31594 / 9 / 1 / 0.0035
NOSP10100000 / 8.74804 / 1 / 0 / 1.0000
NOSP11000000 / 4.62948 / 13 / 2 / 0.0012
NOSP11100000 / 7.30753 / 4 / 3 / 0.0193
Split 5
BOND00000000 / 1.75326 / 46 / 11 / 0.0029
BOND01000000 / 4.24655 / 2 / 0 / 1.0000
BOND10000000 / 2.37761 / 47 / 6 / 0.0026
BOND11000000 / 10.87853 / 1 / 0 / 1.0000
EC0-1s1 3... / -0.18499 / 49 / 13 / 0.0041
EC0-1s2 11.. / 1.81540 / 23 / 4 / 0.0002
EC0-1s2 12.. / -0.62749 / 21 / 1 / 0.0073
EC0-1s2 13.. / 0.55978 / 3 / 1 / 0.0069
EC0-1s2 14.. / 7.93278 / 2 / 0 / 1.0000
EC0-1s2 18.. / -0.99506 / 4 / 0 / 1.0000
EC0-1s2 20.. / 7.87420 / 1 / 0 / 1.0000
EC0-1s2 3... / -0.94081 / 95 / 17 / 0.0001
EC0-1s2 5... / -2.80865 / 9 / 0 / 1.0000
EC0-1s2 6... / -0.06275 / 64 / 8 / 0.0027
EC0-1s2 7... / -0.30830 / 49 / 13 / 0.0041
EC0-1s2 8... / -1.12280 / 7 / 0 / 1.0000
EC0-1s2 9... / -0.18506 / 82 / 16 / 0.0009
EC0-2p2 11.. / 0.68802 / 23 / 4 / 0.0002
EC0-2p2 12.. / -0.43614 / 14 / 1 / 0.0058
EC0-2p2 13.. / 1.12007 / 3 / 1 / 0.0069
EC0-2p2 14.. / 7.18255 / 1 / 0 / 1.0000
EC0-2p2 18.. / -2.00112 / 4 / 0 / 1.0000
EC0-2p2 20.. / 9.24919 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.68979 / 66 / 14 / 0.0017
EC0-2p2 5... / 10.93853 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.12068 / 50 / 8 / 0.0009
EC0-2p2 7... / 1.37042 / 49 / 13 / 0.0041
EC0-2p2 8... / 6.43979 / 6 / 0 / 1.0000
EC0-2p2 9... / -1.12099 / 81 / 16 / 0.0010
EC0-2p3 3... / -1.18839 / 14 / 2 / 0.0018
EC0-2p3 6... / -0.93434 / 17 / 0 / 1.0000
EC0-2p3 8... / -3.62104 / 1 / 0 / 1.0000
EC0-2p3 9... / 5.24772 / 4 / 0 / 1.0000
EC0-2p4 3... / 0.05905 / 58 / 11 / 0.0006
EC0-2p4 5... / -3.50423 / 8 / 0 / 1.0000
EC0-2p4 6... / 1.31169 / 33 / 3 / 0.0046
EC0-2p5 3... / 2.12421 / 1 / 0 / 1.0000
EC0-2p6 12.. / 2.19154 / 7 / 0 / 1.0000
EC0-2p6 14.. / -0.43749 / 1 / 0 / 1.0000
EC0-2p6 3... / 1.37153 / 26 / 4 / 0.0012
EC0-2p6 5... / -1.18956 / 1 / 0 / 1.0000
EC0-2p6 6... / -0.30762 / 2 / 0 / 1.0000
EC0-2s2 11.. / -0.05813 / 23 / 4 / 0.0002
EC0-2s2 12.. / -0.43628 / 21 / 1 / 0.0073
EC0-2s2 13.. / 2.37151 / 3 / 1 / 0.0069
EC0-2s2 14.. / 7.43360 / 2 / 0 / 1.0000
EC0-2s2 18.. / -1.56523 / 4 / 0 / 1.0000
EC0-2s2 20.. / 7.19171 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.00387 / 95 / 17 / 0.0001
EC0-2s2 5... / -2.62565 / 9 / 0 / 1.0000
EC0-2s2 6... / -0.44044 / 64 / 8 / 0.0027
EC0-2s2 7... / 1.06269 / 49 / 13 / 0.0041
EC0-2s2 8... / -2.12711 / 7 / 0 / 1.0000
EC0-2s2 9... / 0.50003 / 82 / 16 / 0.0009
EC0-3p4 12.. / 3.00335 / 7 / 0 / 1.0000
EC0-3p4 14.. / -1.24742 / 1 / 0 / 1.0000
EC0-3p4 3... / 17.24785 / 1 / 0 / 1.0000
EC0-3p4 6... / -0.31634 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.24678 / 25 / 4 / 0.0009
EC0-3p5 5... / 2.75033 / 1 / 0 / 1.0000
EC0-3s2 12.. / 3.68945 / 7 / 0 / 1.0000
EC0-3s2 14.. / -2.25429 / 1 / 0 / 1.0000
EC0-3s2 3... / 1.62669 / 26 / 4 / 0.0012
EC0-3s2 5... / 0.68688 / 1 / 0 / 1.0000
EC0-3s2 6... / -3.30869 / 2 / 0 / 1.0000
HALO00000000 / 6.12409 / 69 / 13 / 0.0006
HALO01000000 / -1.30879 / 26 / 4 / 0.0012
HALO10000000 / 3.87384 / 1 / 0 / 1.0000
NOSP00000000 / -0.81610 / 15 / 4 / 0.0042
NOSP01000000 / -2.81214 / 47 / 11 / 0.0027
NOSP01100000 / 5.62687 / 3 / 0 / 1.0000
NOSP10000000 / 9.74966 / 8 / 2 / 0.0034
NOSP10100000 / 11.80822 / 1 / 0 / 1.0000
NOSP11000000 / 2.24889 / 15 / 0 / 1.0000
NOSP11100000 / 7.43971 / 7 / 0 / 1.0000
Split 6
BOND00000000 / 3.06388 / 49 / 8 / 0.0007
BOND01000000 / 3.80780 / 2 / 0 / 1.0000
BOND10000000 / 5.75483 / 45 / 8 / 0.0000
BOND11000000 / 0.0 / 0 / 1 / 0.0000
EC0-1s1 3... / -0.18342 / 51 / 11 / 0.0019
EC0-1s2 11.. / -0.06107 / 20 / 7 / 0.0075
EC0-1s2 12.. / -1.43833 / 18 / 4 / 0.0022
EC0-1s2 13.. / 0.25082 / 3 / 1 / 0.0069
EC0-1s2 14.. / 7.75167 / 2 / 0 / 1.0000
EC0-1s2 18.. / -2.25331 / 4 / 0 / 1.0000
EC0-1s2 20.. / 7.43857 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.18379 / 96 / 16 / 0.0005
EC0-1s2 5... / -2.49993 / 8 / 1 / 0.0027
EC0-1s2 6... / -0.37241 / 62 / 10 / 0.0008
EC0-1s2 7... / 0.75005 / 51 / 11 / 0.0019
EC0-1s2 8... / -1.31579 / 4 / 3 / 0.0193
EC0-1s2 9... / 0.24972 / 84 / 14 / 0.0005
EC0-2p2 11.. / 0.87963 / 20 / 7 / 0.0075
EC0-2p2 12.. / 1.56553 / 12 / 3 / 0.0034
EC0-2p2 13.. / 1.19188 / 3 / 1 / 0.0069
EC0-2p2 14.. / 7.43344 / 1 / 0 / 1.0000
EC0-2p2 18.. / -1.31745 / 4 / 0 / 1.0000
EC0-2p2 20.. / 9.56402 / 1 / 0 / 1.0000
EC0-2p2 3... / 4.62305 / 71 / 9 / 0.0026
EC0-2p2 5... / 14.12155 / 2 / 0 / 1.0000
EC0-2p2 6... / -0.31129 / 52 / 6 / 0.0033
EC0-2p2 7... / 0.18391 / 51 / 11 / 0.0019
EC0-2p2 8... / 11.74515 / 3 / 3 / 0.0242
EC0-2p2 9... / -0.87839 / 83 / 14 / 0.0004
EC0-2p3 3... / -3.68734 / 15 / 1 / 0.0061
EC0-2p3 6... / -1.55845 / 14 / 3 / 0.0018
EC0-2p3 8... / -10.81694 / 1 / 0 / 1.0000
EC0-2p3 9... / 6.43565 / 3 / 1 / 0.0069
EC0-2p4 3... / 0.31032 / 58 / 11 / 0.0006
EC0-2p4 5... / -1.56724 / 7 / 1 / 0.0018
EC0-2p4 6... / 0.25193 / 31 / 5 / 0.0008
EC0-2p5 3... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 12.. / 2.49847 / 6 / 1 / 0.0005
EC0-2p6 14.. / 0.18343 / 1 / 0 / 1.0000
EC0-2p6 3... / 2.56103 / 21 / 9 / 0.0104
EC0-2p6 5... / 0.31253 / 1 / 0 / 1.0000
EC0-2p6 6... / -1.25211 / 2 / 0 / 1.0000
EC0-2s2 11.. / 0.68329 / 20 / 7 / 0.0075
EC0-2s2 12.. / -1.06177 / 18 / 4 / 0.0022
EC0-2s2 13.. / 0.81356 / 3 / 1 / 0.0069
EC0-2s2 14.. / 7.62589 / 2 / 0 / 1.0000
EC0-2s2 18.. / -2.31327 / 4 / 0 / 1.0000
EC0-2s2 20.. / 9.44205 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.81630 / 96 / 16 / 0.0005
EC0-2s2 5... / -2.18596 / 8 / 1 / 0.0027
EC0-2s2 6... / 0.18697 / 62 / 10 / 0.0008
EC0-2s2 7... / 0.87833 / 51 / 11 / 0.0019
EC0-2s2 8... / -2.37417 / 4 / 3 / 0.0193
EC0-2s2 9... / -0.24819 / 84 / 14 / 0.0005
EC0-3p4 12.. / 0.62014 / 6 / 1 / 0.0005
EC0-3p4 14.. / -0.19133 / 1 / 0 / 1.0000
EC0-3p4 3... / 21.37741 / 1 / 0 / 1.0000
EC0-3p4 6... / -2.43542 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.37057 / 20 / 9 / 0.0111
EC0-3p5 5... / -2.56259 / 1 / 0 / 1.0000
EC0-3s2 12.. / 2.49899 / 6 / 1 / 0.0005
EC0-3s2 14.. / -2.49600 / 1 / 0 / 1.0000
EC0-3s2 3... / 2.06120 / 21 / 9 / 0.0104
EC0-3s2 5... / 1.06699 / 1 / 0 / 1.0000
EC0-3s2 6... / -2.68367 / 2 / 0 / 1.0000
HALO00000000 / 8.94187 / 75 / 7 / 0.0045
HALO01000000 / -1.74692 / 21 / 9 / 0.0104
HALO10000000 / 0.0 / 0 / 1 / 0.0000
NOSP00000000 / -0.81112 / 16 / 3 / 0.0005
NOSP01000000 / -3.25457 / 49 / 9 / 0.0003
NOSP01100000 / -3.62216 / 2 / 1 / 0.0127
NOSP10000000 / 16.93701 / 10 / 0 / 1.0000
NOSP10100000 / 11.99716 / 1 / 0 / 1.0000
NOSP11000000 / 1.93262 / 11 / 4 / 0.0080
NOSP11100000 / 5.12695 / 7 / 0 / 1.0000
Split 7
BOND00000000 / 1.00360 / 48 / 9 / 0.0019
BOND01000000 / 2.80772 / 2 / 0 / 1.0000
BOND10000000 / 3.19019 / 47 / 6 / 0.0015
BOND11000000 / 11.06237 / 1 / 0 / 1.0000
EC0-1s1 3... / 1.05999 / 54 / 8 / 0.0003
EC0-1s2 11.. / 0.62004 / 24 / 3 / 0.0017
EC0-1s2 12.. / 0.37542 / 19 / 3 / 0.0003
EC0-1s2 13.. / 0.62120 / 4 / 0 / 1.0000
EC0-1s2 14.. / 9.87467 / 1 / 1 / 0.0282
EC0-1s2 18.. / -1.87599 / 3 / 1 / 0.0090
EC0-1s2 20.. / 10.62360 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.87143 / 97 / 15 / 0.0001
EC0-1s2 5... / -3.24647 / 8 / 1 / 0.0017
EC0-1s2 6... / -0.44181 / 63 / 9 / 0.0006
EC0-1s2 7... / 0.81300 / 54 / 8 / 0.0003
EC0-1s2 8... / -1.93396 / 7 / 0 / 1.0000
EC0-1s2 9... / 0.00492 / 85 / 13 / 0.0000
EC0-2p2 11.. / 0.80934 / 24 / 3 / 0.0017
EC0-2p2 12.. / 0.43749 / 12 / 3 / 0.0052
EC0-2p2 13.. / 1.81545 / 4 / 0 / 1.0000
EC0-2p2 14.. / 9.31081 / 1 / 0 / 1.0000
EC0-2p2 18.. / -0.37616 / 3 / 1 / 0.0090
EC0-2p2 20.. / 7.31406 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.74988 / 71 / 9 / 0.0016
EC0-2p2 5... / 14.75488 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.06627 / 51 / 7 / 0.0009
EC0-2p2 7... / -0.75101 / 54 / 8 / 0.0003
EC0-2p2 8... / 6.19009 / 6 / 0 / 1.0000
EC0-2p2 9... / 0.62022 / 84 / 13 / 0.0001
EC0-2p3 3... / -1.99647 / 14 / 2 / 0.0006
EC0-2p3 6... / -3.37601 / 14 / 3 / 0.0034
EC0-2p3 8... / -6.55912 / 1 / 0 / 1.0000
EC0-2p3 9... / 4.43428 / 4 / 0 / 1.0000
EC0-2p4 3... / 0.12271 / 60 / 9 / 0.0002
EC0-2p4 5... / -2.49623 / 7 / 1 / 0.0006
EC0-2p4 6... / -0.00306 / 34 / 2 / 0.0059
EC0-2p5 3... / 3.44124 / 1 / 0 / 1.0000
EC0-2p6 12.. / 2.56605 / 7 / 0 / 1.0000
EC0-2p6 14.. / 0.0 / 0 / 1 / 0.0000
EC0-2p6 3... / 1.81268 / 27 / 3 / 0.0025
EC0-2p6 5... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 6... / 1.19122 / 2 / 0 / 1.0000
EC0-2s2 11.. / 1.68773 / 24 / 3 / 0.0017
EC0-2s2 12.. / -0.06432 / 19 / 3 / 0.0003
EC0-2s2 13.. / 1.74897 / 4 / 0 / 1.0000
EC0-2s2 14.. / 8.43271 / 1 / 1 / 0.0282
EC0-2s2 18.. / -1.93570 / 3 / 1 / 0.0090
EC0-2s2 20.. / 7.56066 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.69012 / 97 / 15 / 0.0001
EC0-2s2 5... / -3.24980 / 8 / 1 / 0.0017
EC0-2s2 6... / 0.12784 / 63 / 9 / 0.0006
EC0-2s2 7... / -0.18646 / 54 / 8 / 0.0003
EC0-2s2 8... / -1.50443 / 7 / 0 / 1.0000
EC0-2s2 9... / -0.56552 / 85 / 13 / 0.0000
EC0-3p4 12.. / 2.00096 / 7 / 0 / 1.0000
EC0-3p4 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3p4 3... / 20.31715 / 1 / 0 / 1.0000
EC0-3p4 6... / -0.81551 / 2 / 0 / 1.0000
EC0-3p5 3... / 1.18260 / 26 / 3 / 0.0023
EC0-3p5 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 12.. / 3.43354 / 7 / 0 / 1.0000
EC0-3s2 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3s2 3... / 1.74971 / 27 / 3 / 0.0025
EC0-3s2 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 6... / -1.80988 / 2 / 0 / 1.0000
HALO00000000 / 8.05777 / 71 / 11 / 0.0001
HALO01000000 / -0.37588 / 26 / 4 / 0.0000
HALO10000000 / 4.12503 / 1 / 0 / 1.0000
NOSP00000000 / -0.30905 / 15 / 4 / 0.0060
NOSP01000000 / -3.19116 / 52 / 6 / 0.0023
NOSP01100000 / 1.00343 / 3 / 0 / 1.0000
NOSP10000000 / 13.24823 / 9 / 1 / 0.0025
NOSP10100000 / 13.99744 / 1 / 0 / 1.0000
NOSP11000000 / 6.37442 / 12 / 3 / 0.0052
NOSP11100000 / 4.81732 / 6 / 1 / 0.0008
Split 8
BOND00000000 / 1.18255 / 48 / 9 / 0.0005
BOND01000000 / 7.94004 / 2 / 0 / 1.0000
BOND10000000 / 0.87261 / 45 / 8 / 0.0000
BOND11000000 / 9.93803 / 1 / 0 / 1.0000
EC0-1s1 3... / 0.87375 / 53 / 9 / 0.0004
EC0-1s2 11.. / 1.19176 / 22 / 5 / 0.0024
EC0-1s2 12.. / -2.43541 / 21 / 1 / 0.0073
EC0-1s2 13.. / 1.12631 / 3 / 1 / 0.0069
EC0-1s2 14.. / 8.56141 / 2 / 0 / 1.0000
EC0-1s2 18.. / -2.50188 / 4 / 0 / 1.0000
EC0-1s2 20.. / 7.80878 / 1 / 0 / 1.0000
EC0-1s2 3... / 0.25475 / 96 / 16 / 0.0005
EC0-1s2 5... / -2.50075 / 7 / 2 / 0.0050
EC0-1s2 6... / -0.31467 / 64 / 8 / 0.0027
EC0-1s2 7... / 0.99687 / 53 / 9 / 0.0004
EC0-1s2 8... / -0.87711 / 6 / 1 / 0.0005
EC0-1s2 9... / 0.69235 / 83 / 15 / 0.0002
EC0-2p2 11.. / -0.18666 / 22 / 5 / 0.0024
EC0-2p2 12.. / 0.31607 / 15 / 0 / 1.0000
EC0-2p2 13.. / 1.00357 / 3 / 1 / 0.0069
EC0-2p2 14.. / 9.62934 / 1 / 0 / 1.0000
EC0-2p2 18.. / -1.99542 / 4 / 0 / 1.0000
EC0-2p2 20.. / 7.87317 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.87166 / 70 / 10 / 0.0018
EC0-2p2 5... / 10.81658 / 1 / 1 / 0.0242
EC0-2p2 6... / 0.19103 / 50 / 8 / 0.0009
EC0-2p2 7... / 0.99812 / 53 / 9 / 0.0004
EC0-2p2 8... / 4.06503 / 5 / 1 / 0.0011
EC0-2p2 9... / -0.80887 / 82 / 15 / 0.0003
EC0-2p3 3... / -0.12329 / 14 / 2 / 0.0018
EC0-2p3 6... / -0.81526 / 15 / 2 / 0.0023
EC0-2p3 8... / -2.06153 / 1 / 0 / 1.0000
EC0-2p3 9... / 6.37361 / 4 / 0 / 1.0000
EC0-2p4 3... / -1.12235 / 58 / 11 / 0.0006
EC0-2p4 5... / -1.74644 / 7 / 1 / 0.0018
EC0-2p4 6... / 0.74644 / 34 / 2 / 0.0066
EC0-2p5 3... / 1.44239 / 1 / 0 / 1.0000
EC0-2p6 12.. / -0.25364 / 6 / 1 / 0.0005
EC0-2p6 14.. / -3.12279 / 1 / 0 / 1.0000
EC0-2p6 3... / 0.06535 / 25 / 5 / 0.0011
EC0-2p6 5... / -1.19177 / 1 / 0 / 1.0000
EC0-2p6 6... / 0.81275 / 1 / 1 / 0.0242
EC0-2s2 11.. / 1.18582 / 22 / 5 / 0.0024
EC0-2s2 12.. / -1.56382 / 21 / 1 / 0.0073
EC0-2s2 13.. / 2.68804 / 3 / 1 / 0.0069
EC0-2s2 14.. / 10.37363 / 2 / 0 / 1.0000
EC0-2s2 18.. / -1.18488 / 4 / 0 / 1.0000
EC0-2s2 20.. / 10.74576 / 1 / 0 / 1.0000
EC0-2s2 3... / -0.99826 / 96 / 16 / 0.0005
EC0-2s2 5... / -1.18470 / 7 / 2 / 0.0050
EC0-2s2 6... / -0.12505 / 64 / 8 / 0.0027
EC0-2s2 7... / -0.37261 / 53 / 9 / 0.0004
EC0-2s2 8... / -1.37130 / 6 / 1 / 0.0005
EC0-2s2 9... / -0.43624 / 83 / 15 / 0.0002
EC0-3p4 12.. / -0.56417 / 6 / 1 / 0.0005
EC0-3p4 14.. / -4.37579 / 1 / 0 / 1.0000
EC0-3p4 3... / 20.87008 / 1 / 0 / 1.0000
EC0-3p4 6... / 1.30947 / 1 / 1 / 0.0242
EC0-3p5 3... / 1.50366 / 24 / 5 / 0.0015
EC0-3p5 5... / -2.74648 / 1 / 0 / 1.0000
EC0-3s2 12.. / 0.12849 / 6 / 1 / 0.0005
EC0-3s2 14.. / -2.25361 / 1 / 0 / 1.0000
EC0-3s2 3... / 2.06534 / 25 / 5 / 0.0011
EC0-3s2 5... / -2.81721 / 1 / 0 / 1.0000
EC0-3s2 6... / 0.18639 / 1 / 1 / 0.0242
HALO00000000 / 5.12716 / 70 / 12 / 0.0003
HALO01000000 / 0.37034 / 25 / 5 / 0.0011
HALO10000000 / 4.30830 / 1 / 0 / 1.0000
NOSP00000000 / -0.62530 / 17 / 2 / 0.0031
NOSP01000000 / -0.56349 / 48 / 10 / 0.0015
NOSP01100000 / 7.18847 / 2 / 1 / 0.0127
NOSP10000000 / 6.93450 / 8 / 2 / 0.0034
NOSP10100000 / 0.0 / 0 / 1 / 0.0000
NOSP11000000 / 1.62500 / 14 / 1 / 0.0058
NOSP11100000 / 9.37393 / 7 / 0 / 1.0000
Split 9
BOND00000000 / 0.68994 / 49 / 8 / 0.0006
BOND01000000 / 5.00001 / 2 / 0 / 1.0000
BOND10000000 / 3.31394 / 46 / 7 / 0.0001
BOND11000000 / 12.18974 / 1 / 0 / 1.0000
EC0-1s1 3... / 1.12577 / 54 / 8 / 0.0003
EC0-1s2 11.. / 0.44198 / 24 / 3 / 0.0017
EC0-1s2 12.. / -0.50160 / 18 / 4 / 0.0038
EC0-1s2 13.. / 1.68964 / 4 / 0 / 1.0000
EC0-1s2 14.. / 8.37085 / 1 / 1 / 0.0282
EC0-1s2 18.. / -0.56471 / 4 / 0 / 1.0000
EC0-1s2 20.. / 9.62970 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.05896 / 97 / 15 / 0.0001
EC0-1s2 5... / -2.87663 / 6 / 3 / 0.0154
EC0-1s2 6... / -0.12635 / 62 / 10 / 0.0005
EC0-1s2 7... / 0.62782 / 54 / 8 / 0.0003
EC0-1s2 8... / -0.56632 / 5 / 2 / 0.0118
EC0-1s2 9... / -0.19099 / 84 / 14 / 0.0008
EC0-2p2 11.. / 1.93507 / 24 / 3 / 0.0017
EC0-2p2 12.. / 0.12098 / 13 / 2 / 0.0000
EC0-2p2 13.. / 1.68947 / 4 / 0 / 1.0000
EC0-2p2 14.. / 10.62622 / 1 / 0 / 1.0000
EC0-2p2 18.. / -0.12610 / 4 / 0 / 1.0000
EC0-2p2 20.. / 10.68387 / 1 / 0 / 1.0000
EC0-2p2 3... / 3.99671 / 67 / 13 / 0.0023
EC0-2p2 5... / 12.37305 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.24559 / 50 / 8 / 0.0004
EC0-2p2 7... / -0.37777 / 54 / 8 / 0.0003
EC0-2p2 8... / 2.37594 / 5 / 1 / 0.0026
EC0-2p2 9... / -0.30805 / 83 / 14 / 0.0009
EC0-2p3 3... / -1.37368 / 13 / 3 / 0.0042
EC0-2p3 6... / -1.56121 / 12 / 5 / 0.0124
EC0-2p3 8... / 0.0 / 0 / 1 / 0.0000
EC0-2p3 9... / 6.81145 / 4 / 0 / 1.0000
EC0-2p4 3... / 0.12684 / 58 / 11 / 0.0021
EC0-2p4 5... / -4.94152 / 5 / 3 / 0.0186
EC0-2p4 6... / 0.74605 / 33 / 3 / 0.0038
EC0-2p5 3... / 3.49601 / 1 / 0 / 1.0000
EC0-2p6 12.. / 6.05778 / 5 / 2 / 0.0118
EC0-2p6 14.. / 0.0 / 0 / 1 / 0.0000
EC0-2p6 3... / 1.50457 / 27 / 3 / 0.0025
EC0-2p6 5... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 6... / 1.18577 / 2 / 0 / 1.0000
EC0-2s2 11.. / 1.55893 / 24 / 3 / 0.0017
EC0-2s2 12.. / 0.43815 / 18 / 4 / 0.0038
EC0-2s2 13.. / 2.56693 / 4 / 0 / 1.0000
EC0-2s2 14.. / 6.56502 / 1 / 1 / 0.0282
EC0-2s2 18.. / -0.00478 / 4 / 0 / 1.0000
EC0-2s2 20.. / 9.62388 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.56207 / 97 / 15 / 0.0001
EC0-2s2 5... / -4.43363 / 6 / 3 / 0.0154
EC0-2s2 6... / -0.62007 / 62 / 10 / 0.0005
EC0-2s2 7... / 0.31576 / 54 / 8 / 0.0003
EC0-2s2 8... / -0.31645 / 5 / 2 / 0.0118
EC0-2s2 9... / -0.12177 / 84 / 14 / 0.0008
EC0-3p4 12.. / 7.31411 / 5 / 2 / 0.0118
EC0-3p4 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3p4 3... / 0.0 / 0 / 1 / 0.0000
EC0-3p4 6... / 2.18417 / 2 / 0 / 1.0000
EC0-3p5 3... / 0.49987 / 27 / 2 / 0.0049
EC0-3p5 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 12.. / 4.93910 / 5 / 2 / 0.0118
EC0-3s2 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3s2 3... / 1.12382 / 27 / 3 / 0.0025
EC0-3s2 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 6... / -1.62979 / 2 / 0 / 1.0000
HALO00000000 / 5.81510 / 70 / 12 / 0.0010
HALO01000000 / -0.37911 / 27 / 3 / 0.0025
HALO10000000 / 0.50038 / 1 / 0 / 1.0000
NOSP00000000 / 2.00219 / 19 / 0 / 1.0000
NOSP01000000 / -0.87270 / 51 / 7 / 0.0009
NOSP01100000 / 4.12119 / 3 / 0 / 1.0000
NOSP10000000 / 12.06275 / 9 / 1 / 0.0025
NOSP10100000 / 11.56349 / 1 / 0 / 1.0000
NOSP11000000 / 2.75115 / 12 / 3 / 0.0052
NOSP11100000 / 5.94003 / 3 / 4 / 0.0337
Split 10
BOND00000000 / 2.19240 / 49 / 8 / 0.0007
BOND01000000 / 5.30965 / 2 / 0 / 1.0000
BOND10000000 / 4.06329 / 44 / 9 / 0.0013
BOND11000000 / 12.44000 / 1 / 0 / 1.0000
EC0-1s1 3... / 0.81506 / 56 / 6 / 0.0037
EC0-1s2 11.. / 2.56090 / 24 / 3 / 0.0027
EC0-1s2 12.. / 1.68960 / 18 / 4 / 0.0022
EC0-1s2 13.. / 4.37076 / 4 / 0 / 1.0000
EC0-1s2 14.. / 11.87452 / 2 / 0 / 1.0000
EC0-1s2 18.. / 1.25185 / 3 / 1 / 0.0069
EC0-1s2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-1s2 3... / -1.12474 / 95 / 17 / 0.0001
EC0-1s2 5... / -5.31281 / 7 / 2 / 0.0050
EC0-1s2 6... / -0.94127 / 62 / 10 / 0.0008
EC0-1s2 7... / 0.43300 / 56 / 6 / 0.0037
EC0-1s2 8... / 0.43745 / 5 / 2 / 0.0094
EC0-1s2 9... / -0.25318 / 84 / 14 / 0.0005
EC0-2p2 11.. / 2.56552 / 24 / 3 / 0.0027
EC0-2p2 12.. / 1.50309 / 13 / 2 / 0.0012
EC0-2p2 13.. / 3.68330 / 4 / 0 / 1.0000
EC0-2p2 14.. / 9.81673 / 1 / 0 / 1.0000
EC0-2p2 18.. / 0.81572 / 3 / 1 / 0.0069
EC0-2p2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-2p2 3... / 3.75082 / 68 / 12 / 0.0000
EC0-2p2 5... / 11.87027 / 2 / 0 / 1.0000
EC0-2p2 6... / -0.00222 / 49 / 9 / 0.0003
EC0-2p2 7... / -0.37447 / 56 / 6 / 0.0037
EC0-2p2 8... / 1.55905 / 5 / 1 / 0.0011
EC0-2p2 9... / -0.74848 / 83 / 14 / 0.0004
EC0-2p3 3... / -2.75322 / 13 / 3 / 0.0026
EC0-2p3 6... / -1.12266 / 17 / 0 / 1.0000
EC0-2p3 8... / 0.0 / 0 / 1 / 0.0000
EC0-2p3 9... / 6.75334 / 4 / 0 / 1.0000
EC0-2p4 3... / -0.12480 / 60 / 9 / 0.0014
EC0-2p4 5... / -5.37425 / 6 / 2 / 0.0069
EC0-2p4 6... / 1.49763 / 29 / 7 / 0.0030
EC0-2p5 3... / 1.69220 / 1 / 0 / 1.0000
EC0-2p6 12.. / 5.18770 / 5 / 2 / 0.0094
EC0-2p6 14.. / 3.43844 / 1 / 0 / 1.0000
EC0-2p6 3... / 1.37475 / 25 / 5 / 0.0011
EC0-2p6 5... / -1.56066 / 1 / 0 / 1.0000
EC0-2p6 6... / -2.62223 / 2 / 0 / 1.0000
EC0-2s2 11.. / 1.18625 / 24 / 3 / 0.0027
EC0-2s2 12.. / 0.99751 / 18 / 4 / 0.0022
EC0-2s2 13.. / 2.62793 / 4 / 0 / 1.0000
EC0-2s2 14.. / 11.94127 / 2 / 0 / 1.0000
EC0-2s2 18.. / 0.25158 / 3 / 1 / 0.0069
EC0-2s2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-2s2 3... / -2.68450 / 95 / 17 / 0.0001
EC0-2s2 5... / -4.62288 / 7 / 2 / 0.0050
EC0-2s2 6... / 0.44236 / 62 / 10 / 0.0008
EC0-2s2 7... / 0.87797 / 56 / 6 / 0.0037
EC0-2s2 8... / 0.62149 / 5 / 2 / 0.0094
EC0-2s2 9... / 1.68773 / 84 / 14 / 0.0005
EC0-3p4 12.. / 4.06727 / 5 / 2 / 0.0094
EC0-3p4 14.. / -1.50101 / 1 / 0 / 1.0000
EC0-3p4 3... / 17.37158 / 1 / 0 / 1.0000
EC0-3p4 6... / -0.56322 / 2 / 0 / 1.0000
EC0-3p5 3... / 0.74555 / 24 / 5 / 0.0015
EC0-3p5 5... / -1.18392 / 1 / 0 / 1.0000
EC0-3s2 12.. / 6.43625 / 5 / 2 / 0.0094
EC0-3s2 14.. / -0.62032 / 1 / 0 / 1.0000
EC0-3s2 3... / -0.31541 / 25 / 5 / 0.0011
EC0-3s2 5... / -2.62178 / 1 / 0 / 1.0000
EC0-3s2 6... / 0.62772 / 2 / 0 / 1.0000
HALO00000000 / 6.00416 / 70 / 12 / 0.0003
HALO01000000 / 0.24622 / 25 / 5 / 0.0011
HALO10000000 / 3.80788 / 1 / 0 / 1.0000
NOSP00000000 / 1.93254 / 17 / 2 / 0.0031
NOSP01000000 / -4.37621 / 47 / 11 / 0.0027
NOSP01100000 / 6.31487 / 3 / 0 / 1.0000
NOSP10000000 / 13.12496 / 9 / 1 / 0.0035
NOSP10100000 / 11.37678 / 1 / 0 / 1.0000
NOSP11000000 / 1.37953 / 14 / 1 / 0.0058
NOSP11100000 / 10.43336 / 5 / 2 / 0.0094
Split 11
BOND00000000 / 0.87135 / 50 / 7 / 0.0019
BOND01000000 / 8.75343 / 1 / 1 / 0.0242
BOND10000000 / 2.37980 / 44 / 9 / 0.0013
BOND11000000 / 9.81306 / 1 / 0 / 1.0000
EC0-1s1 3... / -0.37994 / 50 / 12 / 0.0030
EC0-1s2 11.. / 2.37542 / 20 / 7 / 0.0075
EC0-1s2 12.. / -0.31269 / 21 / 1 / 0.0073
EC0-1s2 13.. / 1.37397 / 2 / 2 / 0.0242
EC0-1s2 14.. / 7.43822 / 1 / 1 / 0.0242
EC0-1s2 18.. / -1.50006 / 2 / 2 / 0.0242
EC0-1s2 20.. / 8.68708 / 1 / 0 / 1.0000
EC0-1s2 3... / -1.81223 / 95 / 17 / 0.0001
EC0-1s2 5... / -2.94175 / 7 / 2 / 0.0050
EC0-1s2 6... / -0.62485 / 62 / 10 / 0.0008
EC0-1s2 7... / -0.00157 / 50 / 12 / 0.0030
EC0-1s2 8... / -0.62970 / 6 / 1 / 0.0005
EC0-1s2 9... / -0.80884 / 84 / 14 / 0.0005
EC0-2p2 11.. / 0.06015 / 20 / 7 / 0.0075
EC0-2p2 12.. / -0.81594 / 15 / 0 / 1.0000
EC0-2p2 13.. / 1.37880 / 2 / 2 / 0.0242
EC0-2p2 14.. / 6.87407 / 1 / 0 / 1.0000
EC0-2p2 18.. / -1.06468 / 2 / 2 / 0.0242
EC0-2p2 20.. / 9.68263 / 1 / 0 / 1.0000
EC0-2p2 3... / 4.43271 / 70 / 10 / 0.0018
EC0-2p2 5... / 15.18753 / 2 / 0 / 1.0000
EC0-2p2 6... / 0.18480 / 51 / 7 / 0.0021
EC0-2p2 7... / 1.31409 / 50 / 12 / 0.0030
EC0-2p2 8... / 5.81358 / 5 / 1 / 0.0011
EC0-2p2 9... / 0.12296 / 83 / 14 / 0.0004
EC0-2p3 3... / -1.74577 / 13 / 3 / 0.0026
EC0-2p3 6... / -1.99572 / 16 / 1 / 0.0063
EC0-2p3 8... / -6.43406 / 1 / 0 / 1.0000
EC0-2p3 9... / -5.25218 / 3 / 1 / 0.0069
EC0-2p4 3... / 0.74967 / 59 / 10 / 0.0004
EC0-2p4 5... / -3.12248 / 6 / 2 / 0.0069
EC0-2p4 6... / 1.12633 / 30 / 6 / 0.0011
EC0-2p5 3... / 5.37364 / 1 / 0 / 1.0000
EC0-2p6 12.. / 3.18847 / 6 / 1 / 0.0005
EC0-2p6 14.. / 0.0 / 0 / 1 / 0.0000
EC0-2p6 3... / 1.69232 / 23 / 7 / 0.0057
EC0-2p6 5... / 0.0 / 0 / 1 / 0.0000
EC0-2p6 6... / -3.87983 / 2 / 0 / 1.0000
EC0-2s2 11.. / 0.62231 / 20 / 7 / 0.0075
EC0-2s2 12.. / 1.12880 / 21 / 1 / 0.0073
EC0-2s2 13.. / 2.94175 / 2 / 2 / 0.0242
EC0-2s2 14.. / 10.81108 / 1 / 1 / 0.0242
EC0-2s2 18.. / -1.50153 / 2 / 2 / 0.0242
EC0-2s2 20.. / 7.55834 / 1 / 0 / 1.0000
EC0-2s2 3... / -1.55927 / 95 / 17 / 0.0001
EC0-2s2 5... / -3.19212 / 7 / 2 / 0.0050
EC0-2s2 6... / -0.06093 / 62 / 10 / 0.0008
EC0-2s2 7... / 0.68281 / 50 / 12 / 0.0030
EC0-2s2 8... / -1.55969 / 6 / 1 / 0.0005
EC0-2s2 9... / -0.19105 / 84 / 14 / 0.0005
EC0-3p4 12.. / 0.00365 / 6 / 1 / 0.0005
EC0-3p4 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3p4 3... / 19.43719 / 1 / 0 / 1.0000
EC0-3p4 6... / -1.81611 / 2 / 0 / 1.0000
EC0-3p5 3... / 0.93297 / 22 / 7 / 0.0063
EC0-3p5 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 12.. / 1.62462 / 6 / 1 / 0.0005
EC0-3s2 14.. / 0.0 / 0 / 1 / 0.0000
EC0-3s2 3... / 1.56285 / 23 / 7 / 0.0057
EC0-3s2 5... / 0.0 / 0 / 1 / 0.0000
EC0-3s2 6... / 0.19248 / 2 / 0 / 1.0000
HALO00000000 / 6.31661 / 73 / 9 / 0.0028
HALO01000000 / 0.12495 / 22 / 8 / 0.0080
HALO10000000 / 7.81706 / 1 / 0 / 1.0000
NOSP00000000 / 0.06647 / 16 / 3 / 0.0005
NOSP01000000 / -4.18986 / 49 / 9 / 0.0003
NOSP01100000 / 3.93819 / 3 / 0 / 1.0000
NOSP10000000 / 12.31701 / 8 / 2 / 0.0034
NOSP10100000 / 14.12412 / 1 / 0 / 1.0000
NOSP11000000 / 3.81383 / 14 / 1 / 0.0058
NOSP11100000 / 7.12745 / 5 / 2 / 0.0094
Split 12
BOND00000000 / 1.62825 / 50 / 7 / 0.0019
BOND01000000 / 1.68535 / 2 / 0 / 1.0000
BOND10000000 / 4.37804 / 44 / 9 / 0.0013
BOND11000000 / 0.0 / 0 / 1 / 0.0000
EC0-1s1 3... / 0.00078 / 53 / 9 / 0.0004
EC0-1s2 11.. / 2.81711 / 21 / 6 / 0.0050
EC0-1s2 12.. / -0.19144 / 18 / 4 / 0.0022
EC0-1s2 13.. / 2.74928 / 3 / 1 / 0.0069
EC0-1s2 14.. / 2.00444 / 1 / 1 / 0.0242
EC0-1s2 18.. / 1.87384 / 4 / 0 / 1.0000
EC0-1s2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-1s2 3... / -1.37788 / 95 / 17 / 0.0001
EC0-1s2 5... / -2.12310 / 7 / 2 / 0.0050
EC0-1s2 6... / -0.25440 / 62 / 10 / 0.0008
EC0-1s2 7... / -0.18750 / 53 / 9 / 0.0004
EC0-1s2 8... / 0.75345 / 5 / 2 / 0.0094
EC0-1s2 9... / 0.37005 / 84 / 14 / 0.0005
EC0-2p2 11.. / -0.00262 / 21 / 6 / 0.0050
EC0-2p2 12.. / 0.87715 / 13 / 2 / 0.0012
EC0-2p2 13.. / 1.87139 / 3 / 1 / 0.0069
EC0-2p2 14.. / 0.0 / 0 / 1 / 0.0000
EC0-2p2 18.. / 0.56632 / 4 / 0 / 1.0000
EC0-2p2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-2p2 3... / 3.69071 / 70 / 10 / 0.0018
EC0-2p2 5... / 3.93921 / 1 / 1 / 0.0242
EC0-2p2 6... / 0.62384 / 49 / 9 / 0.0003
EC0-2p2 7... / 0.12862 / 53 / 9 / 0.0004
EC0-2p2 8... / 5.37698 / 4 / 2 / 0.0127
EC0-2p2 9... / -0.62849 / 83 / 14 / 0.0004
EC0-2p3 3... / 0.81502 / 13 / 3 / 0.0026
EC0-2p3 6... / -2.87908 / 15 / 2 / 0.0023
EC0-2p3 8... / -3.37583 / 1 / 0 / 1.0000
EC0-2p3 9... / 3.75190 / 4 / 0 / 1.0000
EC0-2p4 3... / 0.12715 / 57 / 12 / 0.0016
EC0-2p4 5... / -2.55757 / 6 / 2 / 0.0069
EC0-2p4 6... / 0.18399 / 29 / 7 / 0.0030
EC0-2p5 3... / 1.68706 / 1 / 0 / 1.0000
EC0-2p6 12.. / 0.75441 / 5 / 2 / 0.0094
EC0-2p6 14.. / 4.68599 / 1 / 0 / 1.0000
EC0-2p6 3... / 0.49771 / 23 / 7 / 0.0057
EC0-2p6 5... / -0.24637 / 1 / 0 / 1.0000
EC0-2p6 6... / 4.43586 / 1 / 1 / 0.0242
EC0-2s2 11.. / 1.74611 / 21 / 6 / 0.0050
EC0-2s2 12.. / -0.68357 / 18 / 4 / 0.0022
EC0-2s2 13.. / 2.49975 / 3 / 1 / 0.0069
EC0-2s2 14.. / -2.62885 / 1 / 1 / 0.0242
EC0-2s2 18.. / -0.68684 / 4 / 0 / 1.0000
EC0-2s2 20.. / 0.0 / 0 / 1 / 0.0000
EC0-2s2 3... / -1.12046 / 95 / 17 / 0.0001
EC0-2s2 5... / -2.37896 / 7 / 2 / 0.0050
EC0-2s2 6... / -0.62338 / 62 / 10 / 0.0008
EC0-2s2 7... / 1.75498 / 53 / 9 / 0.0004
EC0-2s2 8... / 0.68946 / 5 / 2 / 0.0094
EC0-2s2 9... / 0.12472 / 84 / 14 / 0.0005
EC0-3p4 12.. / -2.12513 / 5 / 2 / 0.0094
EC0-3p4 14.. / 1.81193 / 1 / 0 / 1.0000
EC0-3p4 3... / 17.75038 / 1 / 0 / 1.0000
EC0-3p4 6... / 7.44105 / 1 / 1 / 0.0242
EC0-3p5 3... / 1.31433 / 22 / 7 / 0.0063
EC0-3p5 5... / 0.37911 / 1 / 0 / 1.0000
EC0-3s2 12.. / -1.31059 / 5 / 2 / 0.0094
EC0-3s2 14.. / 0.62561 / 1 / 0 / 1.0000
EC0-3s2 3... / 0.87304 / 23 / 7 / 0.0057
EC0-3s2 5... / 0.56222 / 1 / 0 / 1.0000
EC0-3s2 6... / 5.62778 / 1 / 1 / 0.0242
HALO00000000 / 5.93572 / 72 / 10 / 0.0020
HALO01000000 / -0.87622 / 23 / 7 / 0.0057
HALO10000000 / 5.06108 / 1 / 0 / 1.0000
NOSP00000000 / -1.31133 / 17 / 2 / 0.0031
NOSP01000000 / -2.74708 / 49 / 9 / 0.0003
NOSP01100000 / 5.68456 / 2 / 1 / 0.0127
NOSP10000000 / 10.87485 / 9 / 1 / 0.0035
NOSP10100000 / 4.55902 / 1 / 0 / 1.0000
NOSP11000000 / 3.37737 / 13 / 2 / 0.0012
NOSP11100000 / 7.12137 / 5 / 2 / 0.0094

Table S3

The calculation of the DCW(1,30) for split 1

SMILES = O=C(C)C(O)C

CAS = 513-86-0

SAk / CW(SAk)
EC0-1s2 3... / -1.7486
EC0-2s2 3... / -1.5015
EC0-2p4 3... / 0.1876
EC0-1s2 9... / 0.8092
EC0-2s2 9... / -0.1274
EC0-2p2 9... / -0.6864
EC0-1s2 3... / -1.7486
EC0-2s2 3... / -1.5015
EC0-2p2 3... / 3.9399
EC0-1s2 9... / 0.8092
EC0-2s2 9... / -0.1274
EC0-2p2 9... / -0.6864
EC0-1s2 3... / -1.7486
EC0-2s2 3... / -1.5015
EC0-2p4 3... / 0.1876
EC0-1s2 3... / -1.7486
EC0-2s2 3... / -1.5015
EC0-2p2 3... / 3.9399
NOSP01000000 / -2.5642
HALO00000000 / 7.2509
BOND10000000 / 3.3717
DCW(1,30) = / 3.30352

Table S4

List of compounds selected in the external validation set. The data represented in format:

“CAS SMILES lgNOAEL”

*5471-51-2 O=C(C)CCc1ccc(O)cc1 -2.000

*108-46-3 Oc1cccc(O)c1 -1.505

*5977-14-0 O=C(N)CC(=O)C -2.248

*2835-39-4 O=C(OCC=C)CC(C)C -1.491

*105-60-2 O=C1NCCCCC1 -1.699

*108-90-7 c1ccc(cc1)Cl -1.699

*77-47-4 C=1(C(=C(C(C=1Cl)(Cl)Cl)Cl)Cl)Cl -1.000

*108-31-6 O=C1OC(=O)C=C1 -1.602

*924-42-5 O=C(C=C)NCO -1.097

*1918-16-7 O=C(N(c1ccccc1)C(C)C)CCl -1.124

*122-42-9 O=C(OC(C)C)Nc1ccccc1 -1.699

*630-20-6 C(C(Cl)(Cl)Cl)Cl -2.000

*1948-33-0 Oc1ccc(O)c(c1)C(C)(C)C -2.097

*118-91-2 O=C(O)c1ccccc1Cl -2.523

*95-57-8 Oc1ccccc1Cl -1.125

*102-81-8 OCCN(CCCC)CCCC -0.921

*100-69-6 n1ccccc1C=C -0.620

*87-59-2 Nc1cccc(c1C)C -0.602

*2416-94-6 Oc1c(ccc(c1C)C)C -1.523

*108-42-9 Nc1cccc(c1)Cl -1.000

*95-64-7 Nc1ccc(c(c1)C)C -0.522

*87-62-7 Nc1c(cccc1C)C -1.000

*626-17-5 N#Cc1cccc(C#N)c1 -0.427

*50-81-7 O=C1OC(C(O)=C1(O))C(O)CO -3.097

*1477-55-0 NCc1cccc(c1)CN -1.699

*608-93-5 c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl -0.342

*87-86-5 Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl -1.000

Table S5

Twelve random splits into the training set and test set.

Split / List of compounds. The data represented in format:
“SET CAS SMILES lgNOAEL”, where SET = training (‘+’ or ‘-‘); test (‘#’)
1 / -513-86-0 O=C(C)C(O)C -2.519
+2432-99-7 O=C(O)CCCCCCCCCCN -3.176
+123-31-9 Oc1ccc(O)cc1 -1.398
+94-26-8 O=C(OCCCC)c1ccc(O)cc1 -2.954
+87-20-7 O=C(OCCC(C)C)c1ccccc1(O) -0.672
+534-73-6 OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1(O) -3.466
+503-74-2 O=C(O)CC(C)C -3.333
-38502-29-3 OC(Cc1ccccc1)CC(C)C -1.000
+108-39-4 Oc1cccc(c1)C -1.699
+93-92-5 O=C(OC(c1ccccc1)C)C -1.699
+122-99-6 OCCOc1ccccc1 -1.903
-698-87-3 OC(C)Cc1ccccc1 -1.000
#142-19-8 O=C(OCC=C)CCCCCC -1.695
+431-03-8 O=C(C(=O)C)C -1.954
+78-59-1 O=C1C=C(C)CC(C)(C)C1 -2.699
#110-43-0 O=C(C)CCCCC -1.301
+93-65-2 O=C(O)C(Oc1ccc(cc1C)Cl)C -0.398
-94-81-5 O=C(O)CCCOc1ccc(cc1C)Cl -1.079
#99911-45-2 O=C(NS(=O)(=O)O)CC(=O)C -3.270
+1646-88-4 O=C(ON=CC(C)(C)S(=O)(=O)C)NC 0.222
+834-12-8 n1c(nc(nc1NC(C)C)SC)NCC -0.934
+108-60-1 O(C(C)CCl)C(C)CCl -2.000
-56-23-5 C(Cl)(Cl)(Cl)Cl 0.149
-609-20-1 Nc1cc(c(N)c(c1)Cl)Cl -2.000
-95-50-1 c1ccc(c(c1)Cl)Cl -1.778
+94-75-7 O=C(O)COc1ccc(cc1Cl)Cl -0.000
+2164-17-2 O=C(Nc1cccc(c1)C(F)(F)F)N(C)C -0.903
-87-68-3 C(C(=C(Cl)Cl)Cl)(=C(Cl)Cl)Cl -0.000
-108-78-1 n1c(nc(nc1N)N)N -2.230
-85-91-6 O=C(OC)c1ccccc1(NC) -1.176
-150-68-5 O=C(Nc1ccc(cc1)Cl)N(C)C -1.875
+76-01-7 C(C(Cl)(Cl)Cl)(Cl)Cl -2.097
-108-45-2 Nc1cccc(N)c1 -0.778
-23950-58-5 O=C(NC(C#C)(C)C)c1cc(cc(c1)Cl)Cl -0.398
+95-94-3 c1c(c(cc(c1Cl)Cl)Cl)Cl 0.469
#58-90-2 Oc1c(cc(c(c1Cl)Cl)Cl)Cl -1.398
+95-95-4 Oc1cc(c(cc1Cl)Cl)Cl -2.000
+5989-27-5 C=C(C)C1CC=C(C)CC1 -2.176
+513-37-1 C(=C(C)C)Cl -2.097
-98-85-1 OC(c1ccccc1)C -1.968
+6731-36-8 O(OC1(OOC(C)(C)C)(CC(C)CC(C)(C)C1))C(C)(C)C -1.523
#112-26-5 O(CCOCCCl)CCCl -1.222
+102-47-6 c1cc(c(cc1CCl)Cl)Cl -0.522
-526-73-8 c1cc(c(c(c1)C)C)C -1.000
+3319-31-1 O=C(OCC(CC)CCCC)c1ccc(C(=O)OCC(CC)CCCC)c(c1)C(=O)OCC(CC)CCCC -2.523
+95-63-6 c1cc(c(cc1C)C)C -1.523
+88-44-8 O=S(=O)(O)c1cc(ccc1(N))C -2.000
+149-57-5 O=C(O)C(CC)CCCC -1.785
-79-39-0 O=C(N)C(=C)C -1.000
+88-18-6 Oc1ccccc1C(C)(C)C -0.824
-118-75-2 O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl -1.000
-96-76-4 Oc1ccc(cc1C(C)(C)C)C(C)(C)C -0.824
+123-63-7 O1C(OC(OC1C)C)C -1.523
+4130-42-1 Oc1c(cc(cc1C(C)(C)C)CC)C(C)(C)C -0.699
-828-00-2 O=C(OC1OC(OC(C)C1)C)C -1.491
-103-44-6 O(C=C)CC(CC)CCCC -0.427
-121-47-1 O=S(=O)(O)c1cccc(N)c1 -2.000
+620-17-7 Oc1cccc(c1)CC -2.000
-4435-53-4 O=C(OCCC(OC)C)C -2.523
-111-17-1 O=C(O)CCSCCC(=O)O -1.824
+108-69-0 Nc1cc(cc(c1)C)C -0.522
#140-66-9 Oc1ccc(cc1)C(C)(C)CC(C)(C)C -0.699
-121-60-8 O=C(Nc1ccc(cc1)S(=O)(=O)Cl)C -1.824
+1570-64-5 Oc1ccc(cc1C)Cl -1.301
-20265-96-7 Nc1ccc(cc1)Cl -0.699
#123-07-9 Oc1ccc(cc1)CC -1.523
-137-09-7 Oc1ccc(N)cc1(N) -1.079
#4286-23-1 Oc1ccc(cc1)C(=C)C -1.000
-99-71-8 Oc1ccc(cc1)C(C)CC -1.523
-98-54-4 Oc1ccc(cc1)C(C)(C)C -1.778
+100-40-3 C=CC1CC=CCC1 -0.301
-88-53-9 O=S(=O)(O)c1cc(c(cc1(N))C)Cl -2.523
-13718-94-0 O=C(CO)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1(O) -3.845
+141-17-3 O=C(OCCOCCOCCCC)CCCCC(=O)OCCOCCOCCCC -2.000
+591-87-7 O=C(OCC=C)C -0.778
+156-43-4 O(c1ccc(N)cc1)CC -0.522
-103-69-5 c1ccc(cc1)NCC 0.477
+1825-21-4 O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C -1.602
#99-94-5 O=C(O)c1ccc(cc1)C -1.523
+100-47-0 N#Cc1ccccc1 -0.824
+140-11-4 O=C(OCc1ccccc1)C -2.495
#141-02-6 O=C(OCC(CC)CCCC)C=CC(=O)OCC(CC)CCCC -2.000
#127-90-2 O(CC(C(Cl)(Cl)Cl)Cl)CC(C(Cl)(Cl)Cl)Cl -1.125
-134-72-5 OC(c1ccccc1)C(NC)C -0.796
#56539-66-3 OCCC(OC)(C)C -1.301
-78-44-4 O=C(OCC(C)(COC(=O)NC(C)C)CCC)N -2.000
#131-17-9 O=C(OCC=C)c1ccccc1(C(=O)OCC=C) -1.398
-3648-21-3 O=C(OCCCCCCC)c1ccccc1(C(=O)OCCCCCCC) -1.319
-205687-03-2 O=C(OCc1ccc(O)c(OC)c1)CCCCCCC(C)C -2.477
+71-55-6 CC(Cl)(Cl)Cl -2.462
-79-34-5 C(C(Cl)Cl)(Cl)Cl -1.004
-544-76-3 CCCCCCCCCCCCCCCC -1.125
-461-72-3 O=C1NC(=O)CN1 -2.000
-100-74-3 O1CCN(CC)CC1 -1.222
#100-61-8 c1ccc(cc1)NC -0.223
+100-54-9 N#Cc1cnccc1 -0.223
+4390-04-9 CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C -1.523
-95-51-2 Nc1ccccc1Cl -1.000
-110-30-5 O=C(NCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC -2.523
+629-62-9 CCCCCCCCCCCCCCC -2.523
+67-72-1 C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl -1.672
-106-48-9 Oc1ccc(cc1)Cl -1.523
+61-76-7 Oc1cccc(c1)C(O)CNC -2.097
#108-73-6 Oc1cc(O)cc(O)c1 -2.000
+9016-45-9 OCCOCCOc1ccc(cc1)CCCCCCCCC -2.523
-51-52-5 O=C1C=C(NC(N1)=S)CCC -0.000
+657-84-1 O=S(=O)(O)c1ccc(cc1)C -2.000
-585-07-9 O=C(OC(C)(C)C)C(=C)C -0.824
#614-45-9 O=C(OOC(C)(C)C)c1ccccc1 -1.477
+126-33-0 O=S1(=O)(CCCC1) -1.301
-98-51-1 c1cc(ccc1C)C(C)(C)C 0.301
-1025-15-6 O=C1N(C(=O)N(C(=O)N1CC=C)CC=C)CC=C -0.223
+598-77-6 CC(C(Cl)Cl)Cl -1.176
2 / +513-86-0 O=C(C)C(O)C -2.519
-2432-99-7 O=C(O)CCCCCCCCCCN -3.176
+123-31-9 Oc1ccc(O)cc1 -1.398
+94-26-8 O=C(OCCCC)c1ccc(O)cc1 -2.954
+87-20-7 O=C(OCCC(C)C)c1ccccc1(O) -0.672
#534-73-6 OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1(O) -3.466
-503-74-2 O=C(O)CC(C)C -3.333
+38502-29-3 OC(Cc1ccccc1)CC(C)C -1.000
-108-39-4 Oc1cccc(c1)C -1.699
-93-92-5 O=C(OC(c1ccccc1)C)C -1.699
-122-99-6 OCCOc1ccccc1 -1.903
+698-87-3 OC(C)Cc1ccccc1 -1.000
+142-19-8 O=C(OCC=C)CCCCCC -1.695
-431-03-8 O=C(C(=O)C)C -1.954
+78-59-1 O=C1C=C(C)CC(C)(C)C1 -2.699
#110-43-0 O=C(C)CCCCC -1.301
-93-65-2 O=C(O)C(Oc1ccc(cc1C)Cl)C -0.398
-94-81-5 O=C(O)CCCOc1ccc(cc1C)Cl -1.079
#99911-45-2 O=C(NS(=O)(=O)O)CC(=O)C -3.270
+1646-88-4 O=C(ON=CC(C)(C)S(=O)(=O)C)NC 0.222
+834-12-8 n1c(nc(nc1NC(C)C)SC)NCC -0.934
-108-60-1 O(C(C)CCl)C(C)CCl -2.000
+56-23-5 C(Cl)(Cl)(Cl)Cl 0.149
+609-20-1 Nc1cc(c(N)c(c1)Cl)Cl -2.000
+95-50-1 c1ccc(c(c1)Cl)Cl -1.778
-94-75-7 O=C(O)COc1ccc(cc1Cl)Cl -0.000
#2164-17-2 O=C(Nc1cccc(c1)C(F)(F)F)N(C)C -0.903
#87-68-3 C(C(=C(Cl)Cl)Cl)(=C(Cl)Cl)Cl -0.000
+108-78-1 n1c(nc(nc1N)N)N -2.230
-85-91-6 O=C(OC)c1ccccc1(NC) -1.176
+150-68-5 O=C(Nc1ccc(cc1)Cl)N(C)C -1.875
#76-01-7 C(C(Cl)(Cl)Cl)(Cl)Cl -2.097
#108-45-2 Nc1cccc(N)c1 -0.778
+23950-58-5 O=C(NC(C#C)(C)C)c1cc(cc(c1)Cl)Cl -0.398
+95-94-3 c1c(c(cc(c1Cl)Cl)Cl)Cl 0.469
+58-90-2 Oc1c(cc(c(c1Cl)Cl)Cl)Cl -1.398
#95-95-4 Oc1cc(c(cc1Cl)Cl)Cl -2.000
#5989-27-5 C=C(C)C1CC=C(C)CC1 -2.176
+513-37-1 C(=C(C)C)Cl -2.097
-98-85-1 OC(c1ccccc1)C -1.968
-6731-36-8 O(OC1(OOC(C)(C)C)(CC(C)CC(C)(C)C1))C(C)(C)C -1.523
-112-26-5 O(CCOCCCl)CCCl -1.222
-102-47-6 c1cc(c(cc1CCl)Cl)Cl -0.522
+526-73-8 c1cc(c(c(c1)C)C)C -1.000
+3319-31-1 O=C(OCC(CC)CCCC)c1ccc(C(=O)OCC(CC)CCCC)c(c1)C(=O)OCC(CC)CCCC -2.523
+95-63-6 c1cc(c(cc1C)C)C -1.523
+88-44-8 O=S(=O)(O)c1cc(ccc1(N))C -2.000
+149-57-5 O=C(O)C(CC)CCCC -1.785
-79-39-0 O=C(N)C(=C)C -1.000
-88-18-6 Oc1ccccc1C(C)(C)C -0.824
+118-75-2 O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl -1.000
+96-76-4 Oc1ccc(cc1C(C)(C)C)C(C)(C)C -0.824
#123-63-7 O1C(OC(OC1C)C)C -1.523
-4130-42-1 Oc1c(cc(cc1C(C)(C)C)CC)C(C)(C)C -0.699
-828-00-2 O=C(OC1OC(OC(C)C1)C)C -1.491
-103-44-6 O(C=C)CC(CC)CCCC -0.427
-121-47-1 O=S(=O)(O)c1cccc(N)c1 -2.000
-620-17-7 Oc1cccc(c1)CC -2.000
+4435-53-4 O=C(OCCC(OC)C)C -2.523
-111-17-1 O=C(O)CCSCCC(=O)O -1.824
-108-69-0 Nc1cc(cc(c1)C)C -0.522
-140-66-9 Oc1ccc(cc1)C(C)(C)CC(C)(C)C -0.699
-121-60-8 O=C(Nc1ccc(cc1)S(=O)(=O)Cl)C -1.824
+1570-64-5 Oc1ccc(cc1C)Cl -1.301
+20265-96-7 Nc1ccc(cc1)Cl -0.699
-123-07-9 Oc1ccc(cc1)CC -1.523
-137-09-7 Oc1ccc(N)cc1(N) -1.079
+4286-23-1 Oc1ccc(cc1)C(=C)C -1.000
-99-71-8 Oc1ccc(cc1)C(C)CC -1.523
+98-54-4 Oc1ccc(cc1)C(C)(C)C -1.778
+100-40-3 C=CC1CC=CCC1 -0.301
+88-53-9 O=S(=O)(O)c1cc(c(cc1(N))C)Cl -2.523
-13718-94-0 O=C(CO)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1(O) -3.845
+141-17-3 O=C(OCCOCCOCCCC)CCCCC(=O)OCCOCCOCCCC -2.000
+591-87-7 O=C(OCC=C)C -0.778
-156-43-4 O(c1ccc(N)cc1)CC -0.522
+103-69-5 c1ccc(cc1)NCC 0.477
-1825-21-4 O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C -1.602
#99-94-5 O=C(O)c1ccc(cc1)C -1.523
-100-47-0 N#Cc1ccccc1 -0.824
+140-11-4 O=C(OCc1ccccc1)C -2.495
+141-02-6 O=C(OCC(CC)CCCC)C=CC(=O)OCC(CC)CCCC -2.000
+127-90-2 O(CC(C(Cl)(Cl)Cl)Cl)CC(C(Cl)(Cl)Cl)Cl -1.125
-134-72-5 OC(c1ccccc1)C(NC)C -0.796
+56539-66-3 OCCC(OC)(C)C -1.301
+78-44-4 O=C(OCC(C)(COC(=O)NC(C)C)CCC)N -2.000
#131-17-9 O=C(OCC=C)c1ccccc1(C(=O)OCC=C) -1.398
+3648-21-3 O=C(OCCCCCCC)c1ccccc1(C(=O)OCCCCCCC) -1.319
-205687-03-2 O=C(OCc1ccc(O)c(OC)c1)CCCCCCC(C)C -2.477
-71-55-6 CC(Cl)(Cl)Cl -2.462
+79-34-5 C(C(Cl)Cl)(Cl)Cl -1.004
+544-76-3 CCCCCCCCCCCCCCCC -1.125
-461-72-3 O=C1NC(=O)CN1 -2.000
-100-74-3 O1CCN(CC)CC1 -1.222
-100-61-8 c1ccc(cc1)NC -0.223
+100-54-9 N#Cc1cnccc1 -0.223
-4390-04-9 CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C -1.523
#95-51-2 Nc1ccccc1Cl -1.000
+110-30-5 O=C(NCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC -2.523
-629-62-9 CCCCCCCCCCCCCCC -2.523
#67-72-1 C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl -1.672
-106-48-9 Oc1ccc(cc1)Cl -1.523
-61-76-7 Oc1cccc(c1)C(O)CNC -2.097
+108-73-6 Oc1cc(O)cc(O)c1 -2.000
-9016-45-9 OCCOCCOc1ccc(cc1)CCCCCCCCC -2.523
-51-52-5 O=C1C=C(NC(N1)=S)CCC -0.000
#657-84-1 O=S(=O)(O)c1ccc(cc1)C -2.000
+585-07-9 O=C(OC(C)(C)C)C(=C)C -0.824
#614-45-9 O=C(OOC(C)(C)C)c1ccccc1 -1.477
+126-33-0 O=S1(=O)(CCCC1) -1.301
+98-51-1 c1cc(ccc1C)C(C)(C)C 0.301
+1025-15-6 O=C1N(C(=O)N(C(=O)N1CC=C)CC=C)CC=C -0.223
+598-77-6 CC(C(Cl)Cl)Cl -1.176
3 / +513-86-0 O=C(C)C(O)C -2.519
+2432-99-7 O=C(O)CCCCCCCCCCN -3.176
-123-31-9 Oc1ccc(O)cc1 -1.398
-94-26-8 O=C(OCCCC)c1ccc(O)cc1 -2.954
-87-20-7 O=C(OCCC(C)C)c1ccccc1(O) -0.672
#534-73-6 OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1(O) -3.466
-503-74-2 O=C(O)CC(C)C -3.333
-38502-29-3 OC(Cc1ccccc1)CC(C)C -1.000
-108-39-4 Oc1cccc(c1)C -1.699
-93-92-5 O=C(OC(c1ccccc1)C)C -1.699
-122-99-6 OCCOc1ccccc1 -1.903
-698-87-3 OC(C)Cc1ccccc1 -1.000
+142-19-8 O=C(OCC=C)CCCCCC -1.695
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1