Datasets:
Q-bert
/
test-dataset

Dataset card Viewer Files Community
1
Unnamed: 0
int64
MaxAbsEStateIndex
float64
MaxEStateIndex
float64
MinAbsEStateIndex
float64
MinEStateIndex
float64
qed
float64
MolWt
float64
HeavyAtomMolWt
float64
ExactMolWt
float64
NumValenceElectrons
int64
NumRadicalElectrons
int64
MaxPartialCharge
float64
MinPartialCharge
float64
MaxAbsPartialCharge
float64
MinAbsPartialCharge
float64
FpDensityMorgan1
float64
FpDensityMorgan2
float64
FpDensityMorgan3
float64
BCUT2D_MWHI
float64
BCUT2D_MWLOW
float64
BCUT2D_CHGHI
float64
BCUT2D_CHGLO
float64
BCUT2D_LOGPHI
float64
BCUT2D_LOGPLOW
float64
BCUT2D_MRHI
float64
BCUT2D_MRLOW
float64
AvgIpc
float64
BalabanJ
float64
BertzCT
float64
Chi0
float64
Chi0n
float64
Chi0v
float64
Chi1
float64
Chi1n
float64
Chi1v
float64
Chi2n
float64
Chi2v
float64
Chi3n
float64
Chi3v
float64
Chi4n
float64
Chi4v
float64
HallKierAlpha
float64
Ipc
float64
Kappa1
float64
Kappa2
float64
Kappa3
float64
LabuteASA
float64
PEOE_VSA1
float64
PEOE_VSA10
float64
PEOE_VSA11
float64
PEOE_VSA12
float64
PEOE_VSA13
float64
PEOE_VSA14
float64
PEOE_VSA2
float64
PEOE_VSA3
float64
PEOE_VSA4
float64
PEOE_VSA5
float64
PEOE_VSA6
float64
PEOE_VSA7
float64
PEOE_VSA8
float64
PEOE_VSA9
float64
SMR_VSA1
float64
SMR_VSA10
float64
SMR_VSA2
float64
SMR_VSA3
float64
SMR_VSA4
float64
SMR_VSA5
float64
SMR_VSA6
float64
SMR_VSA7
float64
SMR_VSA8
float64
SMR_VSA9
float64
SlogP_VSA1
float64
SlogP_VSA10
float64
SlogP_VSA11
float64
SlogP_VSA12
float64
SlogP_VSA2
float64
SlogP_VSA3
float64
SlogP_VSA4
float64
SlogP_VSA5
float64
SlogP_VSA6
float64
SlogP_VSA7
float64
SlogP_VSA8
float64
SlogP_VSA9
float64
TPSA
float64
EState_VSA1
float64
EState_VSA10
float64
EState_VSA11
float64
EState_VSA2
float64
EState_VSA3
float64
EState_VSA4
float64
EState_VSA5
float64
EState_VSA6
float64
EState_VSA7
float64
EState_VSA8
float64
EState_VSA9
float64
VSA_EState1
float64
VSA_EState10
float64
VSA_EState2
float64
VSA_EState3
float64
VSA_EState4
float64
VSA_EState5
float64
VSA_EState6
float64
VSA_EState7
float64
VSA_EState8
float64
VSA_EState9
float64
FractionCSP3
float64
HeavyAtomCount
int64
NHOHCount
int64
NOCount
int64
NumAliphaticCarbocycles
int64
NumAliphaticHeterocycles
int64
NumAliphaticRings
int64
NumAromaticCarbocycles
int64
NumAromaticHeterocycles
int64
NumAromaticRings
int64
NumHAcceptors
int64
NumHDonors
int64
NumHeteroatoms
int64
NumRotatableBonds
int64
NumSaturatedCarbocycles
int64
NumSaturatedHeterocycles
int64
NumSaturatedRings
int64
RingCount
int64
MolLogP
float64
MolMR
float64
fr_Al_COO
int64
fr_Al_OH
int64
fr_Al_OH_noTert
int64
fr_ArN
int64
fr_Ar_COO
int64
fr_Ar_N
int64
fr_Ar_NH
int64
fr_Ar_OH
int64
fr_COO
int64
fr_COO2
int64
fr_C_O
int64
fr_C_O_noCOO
int64
fr_C_S
int64
fr_HOCCN
int64
fr_Imine
int64
fr_NH0
int64
fr_NH1
int64
fr_NH2
int64
fr_N_O
int64
fr_Ndealkylation1
int64
fr_Ndealkylation2
int64
fr_Nhpyrrole
int64
fr_SH
int64
fr_aldehyde
int64
fr_alkyl_carbamate
int64
fr_alkyl_halide
int64
fr_allylic_oxid
int64
fr_amide
int64
fr_amidine
int64
fr_aniline
int64
fr_aryl_methyl
int64
fr_azide
int64
fr_azo
int64
fr_barbitur
int64
fr_benzene
int64
fr_benzodiazepine
int64
fr_bicyclic
int64
fr_diazo
int64
fr_dihydropyridine
int64
fr_epoxide
int64
fr_ester
int64
fr_ether
int64
fr_furan
int64
fr_guanido
int64
fr_halogen
int64
fr_hdrzine
int64
fr_hdrzone
int64
fr_imidazole
int64
fr_imide
int64
fr_isocyan
int64
fr_isothiocyan
int64
fr_ketone
int64
fr_ketone_Topliss
int64
fr_lactam
int64
fr_lactone
int64
fr_methoxy
int64
fr_morpholine
int64
fr_nitrile
int64
fr_nitro
int64
fr_nitro_arom
int64
fr_nitro_arom_nonortho
int64
fr_nitroso
int64
fr_oxazole
int64
fr_oxime
int64
fr_para_hydroxylation
int64
fr_phenol
int64
fr_phenol_noOrthoHbond
int64
fr_phos_acid
int64
fr_phos_ester
int64
fr_piperdine
int64
fr_piperzine
int64
fr_priamide
int64
fr_prisulfonamd
int64
fr_pyridine
int64
fr_quatN
int64
fr_sulfide
int64
fr_sulfonamd
int64
fr_sulfone
int64
fr_term_acetylene
int64
fr_tetrazole
int64
fr_thiazole
int64
fr_thiocyan
int64
fr_thiophene
int64
fr_unbrch_alkane
int64
fr_urea
int64
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C1C=CC(=NC1C(=O)O)C(=O)O
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10.633333
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C(C(C(C(=O)C(=O)C(=O)O)O)O)O
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C1=CC(=C(C(=C1)O)O)C(=O)O
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10.224718
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C1=CC(=C(C(=C1)O)O)CCC(=O)O
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CC(=O)C(C)(C(=O)O)O
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C(=CC(=C(C(=O)O)N)C(=O)O)C=O
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C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O
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11.657917
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C(C(C(C1C(N(C2=C(N1)C(=O)N=C(N2)N)O)O)O)O)O
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CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O
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11.85347
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C(C(C(C1=NC2=C(NC(=NC2=O)N)N(C1O)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
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10.000394
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C(=CC(=O)O)C=C(C(=O)O)N
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9.574074
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C(=O)C(C(=O)O)N
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9.977967
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C(=CC=O)C=C(C(=O)O)N
29
10.167958
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CC(CO)(C(COP(=O)(O)O)O)O
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C(=CC(=O)O)C=C(C(=O)O)C(=O)O
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C(C=O)Cl
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C(CCl)O
33
10.453765
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6.07602
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19.432465
23.53955
0
0
0
11.481054
0
12.15204
0
0
0
0
0
11.60094
22.105371
14.325937
0
6.420822
12.15204
0
0
0
63.6
23.419665
9.589074
0
0
0
6.07602
6.07602
0
0
4.736863
16.707467
4.494182
5.549815
20.611288
6.846397
0
-1.721667
0
1.914429
0
0
0.333333
11
1
4
0
1
1
0
0
0
3
1
5
2
0
0
0
1
0.5092
36.0688
1
0
0
0
0
0
0
0
1
1
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=CC(OC1=O)(CC(=O)O)Cl
34
10.463519
10.463519
0.408704
-1.831019
0.550463
176.168
164.072
176.068473
70
0
0.332943
-0.480935
0.480935
0.332943
1.083333
1.5
1.583333
16.405713
9.903357
2.337172
-2.17987
2.153103
-2.37473
5.811922
-0.161073
1.846047
4.512146
186.235757
9.886751
6.890188
6.890188
5.374785
3.512378
3.512378
2.891113
2.891113
1.596564
1.596564
0.938393
0.938393
-1.1
243.678177
10.9
4.058687
2.50191
69.634649
15.319582
0
6.103966
0
0
11.938611
4.794537
4.794537
0
0
13.847474
5.917906
0
5.917906
24.908657
11.938611
0
0
11.835812
19.951441
0
0
0
0
0
0
0
0
33.362159
9.589074
11.835812
13.847474
0
0
0
0
94.83
29.878389
9.589074
0
0
0
0
0
13.847474
0
0
15.319582
0
0
20.699815
25.823148
0
-4.451759
0
-1.831019
3.093148
0
0.714286
12
3
5
0
0
0
0
0
0
3
3
5
4
0
0
0
0
-0.2113
39.6064
2
1
1
0
0
0
0
0
2
2
2
0
0
0
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0
0
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0
0
0
0
0
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0
0
0
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0
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)C(C(C(=O)O)O)C(=O)O
35
10.421334
10.421334
0.697361
-1.667417
0.353194
178.14
168.06
178.047738
70
0
0.371757
-0.4755
0.4755
0.371757
1.166667
1.666667
2
16.378446
10.092681
2.218521
-2.122945
1.986978
-2.326562
6.322663
-0.150518
2.021137
3.915848
176.877124
9.723615
6.174265
6.174265
5.48527
3.217864
3.217864
2.249723
2.249723
1.26428
1.26428
0.534974
0.534974
-0.98
313.276245
11.02
4.809045
3.42242
68.063941
20.42611
6.103966
0
5.783245
0
5.969305
4.794537
4.794537
0
0
0
0
6.420822
12.710848
30.015184
11.75255
0
0
0
18.628754
6.606882
0
0
0
0
0
0
0
50.993475
9.589074
0
6.420822
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0
0
115.06
36.988187
9.589074
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0
0
0
0
0
0
0
20.42611
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0
20.362251
33.923322
0
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0
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0
0.666667
12
4
6
0
0
0
0
0
0
5
4
6
5
0
0
0
0
-2.2557
36.3592
1
3
3
0
0
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1
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2
1
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(CO)O)O)C(=O)C(=O)O
36
10.636065
10.636065
0.446296
-1.50088
0.5339
146.142
136.062
146.057909
58
0
0.372333
-0.475484
0.475484
0.372333
1.4
1.8
1.9
16.376492
9.892741
2.313516
-2.152479
2.139328
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6.342166
-0.153929
1.860816
4.334994
159.130751
8.361807
5.918031
5.918031
4.414719
2.801636
2.801636
2.676274
2.676274
1.204209
1.204209
0.361282
0.361282
-0.9
102.344884
9.1
2.788887
1.80446
58.475473
10.213055
0
0
5.783245
0
5.969305
4.794537
4.794537
0
0
13.847474
0
0
12.021872
19.802129
11.75255
0
0
5.41499
13.847474
6.606882
0
0
0
0
0
0
0
28.572487
9.589074
5.41499
13.847474
0
0
0
0
74.6
23.774423
9.589074
0
0
0
0
13.847474
0
0
0
10.213055
0
0
20.680255
16.717245
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0
0
2.310556
0
0.666667
10
2
4
0
0
0
0
0
0
3
2
4
3
0
0
0
0
-0.3414
33.5096
1
1
1
0
0
0
0
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1
1
2
1
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)(CO)C(=O)C(=O)O
37
10.752315
10.752315
0.226852
-0.694444
0.343981
128.127
120.063
128.047344
50
0
0.374849
-0.458882
0.458882
0.374849
1.444444
2
2.111111
16.546523
9.916842
2.411866
-2.066528
2.228236
-2.2267
6.367173
-0.14709
1.96506
2.862225
169.141786
7.068914
5.431852
5.431852
4.038511
2.754601
2.754601
2.78914
2.78914
1.364184
1.364184
0.653356
0.653356
-0.86
98.25302
6.26285
1.558993
0.822949
52.99472
4.736863
6.606882
0
5.783245
0
5.969305
4.794537
4.794537
0
0
0
13.847474
0
5.41499
14.325937
11.75255
0
0
5.41499
13.847474
6.606882
0
0
0
0
0
0
0
18.359432
14.325937
5.41499
13.847474
0
0
0
0
43.37
17.167541
9.589074
0
6.606882
0
0
0
13.847474
0
4.736863
0
4.491898
0
21.170255
0
-0.586227
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0
0
3.616204
0
0.666667
9
0
3
0
1
1
0
0
0
3
0
3
0
0
1
1
1
0.1385
29.747
0
0
0
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2
2
0
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1
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1
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC1(COC(=O)C1=O)C
38
9.10912
9.10912
0.016204
-1.107963
0.353173
164.157
152.061
164.068473
66
0
0.157226
-0.393567
0.393567
0.157226
1.272727
1.909091
2.454545
16.625242
10.022506
2.346801
-2.331797
2.175576
-2.492443
4.809579
-0.23897
1.964324
2.512107
128.14105
8.430721
5.920717
5.920717
5.147066
3.45364
3.45364
2.605401
2.605401
1.730089
1.730089
1.082639
1.082639
-0.2
278.933985
8.892593
3.464719
1.881808
63.848611
25.162973
12.207933
6.290027
0
0
0
0
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0
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0
6.420822
12.710848
25.162973
0
0
0
0
31.022748
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0
0
0
0
0
0
0
51.634917
4.736863
0
6.420822
0
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90.15
31.208808
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6.420822
0
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0
25.162973
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0
35.641852
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1
11
4
5
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1
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5
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1
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1
1
1
-2.1922
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0
0
C1C(C(C(OC1O)CO)O)O
39
10.954227
10.954227
0.091288
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0.359484
242.189
231.101
242.001396
82
0
0.523844
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0.523844
0.502235
1.571429
2.142857
2.571429
32.166365
10.264757
2.147433
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2.357911
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7.981227
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2.085127
4.108533
269.495295
11.190234
7.413411
9.124335
6.365191
3.517734
6.441877
2.265053
4.442624
1.120585
2.112995
0.507133
1.133811
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717.283602
13.51
6.080143
6.965785
85.204848
9.630275
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5.759165
5.783245
0
7.822697
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0
6.255769
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28.776683
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6.420822
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19.584582
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104.06
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0.5
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3
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0.8173
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0
CSCCC(=O)C(=COP(=O)(O)O)O
40
10.890386
10.890386
0.15922
-1.50219
0.336982
214.173
204.093
214.047738
82
0
0.370429
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0.501828
0.370429
1
1.6
2.066667
16.396269
10.183413
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2.139115
4.07102
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7.71265
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6.930428
3.984317
3.984317
2.576228
2.576228
1.340595
1.340595
0.631338
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-2.11
1,294.164288
12.89
6.35987
6.999526
85.146849
15.319582
0
5.783245
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11.938611
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4.794537
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0
6.07602
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6.420822
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29.703194
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0
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12.841643
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23.987225
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33.041438
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12.841643
23.987225
0
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111.9
23.48102
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12.841643
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15.319582
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31.034727
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6
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0.503
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0
0
0
C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O
41
9.86888
9.86888
0.24537
-1.559167
0.489464
148.114
140.05
148.037173
58
0
0.332032
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0.481229
0.332032
1.3
1.8
2.1
16.400263
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1.786449
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0.9167
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0.383669
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111.041752
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6.103966
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11.938611
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6.420822
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33.362159
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94.83
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15.319582
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19.691187
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0.6
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3
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3
3
5
4
0
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-0.7033
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0
C(CC(=O)O)C(C(=O)O)O
42
9.358796
9.358796
2.064815
-2.518519
0.370704
118.044
116.028
117.99132
46
0
0.132558
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1.25
1.5
1.5
16.436347
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1.72229
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1.652046
1.040608
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0.446521
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0.096225
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39.368066
6.9
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0
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0
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0
0
0
-1.3418
42.549
1
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
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0
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0
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0
0
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0
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0
0
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0
0
0
0
0
0
0
0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
60
9.046173
9.046173
0.323519
-0.787809
0.593259
199.464
194.424
197.940598
56
0
0.108862
-0.383326
0.383326
0.108862
1.2
1.8
2.3
35.499325
10.146271
2.172803
-2.136668
2.262859
-2.118312
6.394027
0.264522
1.841127
2.812911
175.16961
7.723615
4.890508
7.158295
4.609061
2.675748
3.868113
1.949704
3.292769
1.168637
2.35207
0.640336
1.284611
0.31
156.495801
8.406993
3.139587
1.669275
73.882957
5.106527
6.103966
0
0
0
0
0
0
0
11.60094
23.20188
12.15204
10.064573
5.377088
5.106527
34.80282
0
0
0
11.481054
0
22.216613
0
0
0
0
0
34.80282
16.587582
0
0
0
22.216613
0
0
0
20.23
11.481054
0
0
0
10.064573
0
12.15204
0
0
0
39.909347
0
16.799012
0
9.393889
0
0
0
2.140432
0
0
0.333333
10
1
1
1
0
1
0
0
0
1
1
4
0
0
0
0
1
2.2137
43.5198
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
1
2
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0
0
0
0
0
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0
0
0
0
0
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0
0
3
0
0
0
0
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0
0
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0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=C(C(C=C(C1O)Cl)Cl)Cl
61
10.054213
10.054213
0.1425
-0.993241
0.465617
132.163
120.067
132.089878
54
0
0.32003
-0.480086
0.480086
0.32003
1.666667
2.111111
2.222222
16.367556
10.123305
2.116499
-2.071388
1.904954
-2.353105
5.725502
-0.138282
1.634374
3.501688
103.131117
7.439158
5.37197
5.37197
4.036581
2.77692
2.77692
2.157717
2.157717
0.942916
0.942916
0.50136
0.50136
-0.61
60.471844
8.39
3.422276
3.931272
53.834557
16.573862
6.041841
0
0
0
5.969305
4.794537
0
0
0
0
13.344559
6.041841
0
9.901065
5.969305
0
0
11.467335
25.42824
0
0
0
0
11.467335
0
0
0
23.159514
4.794537
0
13.344559
0
0
0
0
89.34
12.011146
4.794537
0
6.041841
6.420822
0
0
6.923737
0
0
16.573862
0
0
10.054213
8.250324
10.425648
-0.993241
-0.957315
0.328704
1.725
0
0.8
9
5
4
0
0
0
0
0
0
3
3
4
3
0
0
0
0
-0.8644
33.8776
1
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
2
0
0
0
0
0
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0
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0
0
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0
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0
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0
0
0
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0
0
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0
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0
0
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0
0
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0
0
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(CC(C(=O)O)N)N
62
8.993704
8.993704
0.205463
-0.863364
0.583938
181.018
174.97
179.974485
56
0
0.108951
-0.383324
0.383324
0.108951
1
1.3
1.6
35.496802
10.122195
2.17094
-2.142938
2.225588
-2.152987
6.32789
0.233174
1.841127
2.812911
175.924497
7.723615
4.959757
6.471615
4.609061
2.715729
3.471658
1.992777
2.865649
1.199276
1.898408
0.658026
1.022689
-0.02
156.495801
8.0802
2.925956
1.52251
68.373924
10.213055
12.207933
0
0
0
0
0
0
0
0
23.20188
12.15204
10.064573
0
10.213055
23.20188
0
0
0
12.207933
0
22.216613
0
0
0
0
0
23.20188
22.420988
0
0
0
22.216613
0
0
0
40.46
12.207933
0
0
10.064573
0
0
12.15204
0
0
0
33.414935
0
10.950309
0
18.398333
0
0
0
0.87358
0
0
0.333333
10
2
2
1
0
1
0
0
0
2
2
4
0
0
0
0
1
0.9672
39.8856
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
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0
0
0
0
0
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0
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0
0
0
0
0
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0
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2
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0
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0
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0
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0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=C(C(C=C(C1O)Cl)O)Cl
63
8.897037
8.897037
0.085093
-0.134753
0.599913
179.002
174.97
177.958835
54
0
0.135434
-0.506335
0.506335
0.135434
0.9
1.2
1.5
35.496787
10.305002
2.028696
-1.9796
2.329976
-1.700729
6.347111
0.460464
1.841127
3.282463
209.919883
7.723615
4.805057
6.316915
4.609061
2.479879
3.235808
1.755031
2.569431
1.016274
1.621741
0.525839
0.841647
-0.6
156.495801
7.506383
2.561729
1.278057
67.626403
10.213055
11.499024
0
0
0
0
0
0
0
0
23.20188
0
12.132734
10.045267
10.213055
23.20188
0
0
0
0
0
22.178001
0
11.499024
0
0
11.499024
23.20188
10.213055
0
0
0
12.132734
10.045267
0
0
40.46
0
0
0
21.54429
0
0
12.132734
0
0
0
33.414935
0
10.834568
0
17.964259
0
-0.269506
2.359568
0
0
0
0
10
2
2
0
0
0
1
0
1
2
2
4
0
0
0
0
1
2.4046
39.7916
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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1
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2
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0
0
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0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=C(C(=CC(=C1Cl)O)Cl)O
64
8.883704
8.883704
0.017747
0.017747
0.62274
163.003
158.971
161.96392
48
0
0.135153
-0.50634
0.50634
0.135153
1.222222
1.888889
2.333333
35.496786
10.333312
1.950351
-1.932197
2.249969
-1.660299
6.336154
0.475423
1.796568
3.171678
222.297887
6.853371
4.435193
5.947051
4.198377
2.339605
3.095534
1.595733
2.439369
0.908181
1.462891
0.485819
0.769711
-0.4
104.200919
6.716279
2.460285
1.501235
62.832169
5.106527
5.749512
0
0
0
0
0
0
0
0
23.20188
12.132734
11.089
5.022633
5.106527
23.20188
0
0
0
0
0
28.244368
0
5.749512
0
0
5.749512
23.20188
5.106527
0
0
0
18.199101
10.045267
0
0
20.23
0
0
0
5.749512
10.045267
0
6.066367
12.132734
0
0
28.308407
0
10.970309
0
9.685833
0
0.017747
4.548333
0
0
0
0
9
1
1
0
0
0
1
0
1
1
1
3
0
0
0
0
1
2.699
38.1268
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
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0
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1
0
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2
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0
0
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0
0
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0
0
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0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1=CC(=C(C=C1Cl)O)Cl
65
10.47513
10.47513
1.078248
-2.335972
0.3394
192.123
184.059
192.027003
74
0
0.374627
-0.475422
0.475422
0.374627
1.076923
1.538462
1.846154
16.389208
10.065653
2.327362
-2.11227
1.966197
-2.433161
6.346913
-0.157995
2.122578
4.41897
233.137266
10.593858
6.375407
6.375407
5.91279
3.182842
3.182842
2.183505
2.183505
1.264207
1.264207
0.539502
0.539502
-1.31
507.296251
11.69
4.651378
2.898041
72.225463
20.42611
12.710848
11.887211
0
5.783245
5.969305
9.589074
4.794537
0
0
0
0
0
0
34.809721
17.535795
0
0
0
12.207933
6.606882
0
0
0
0
0
0
0
56.77672
14.383612
0
0
0
0
0
0
132.13
36.35061
14.383612
0
0
0
0
0
0
0
0
20.42611
0
0
30.898038
33.764062
0
-4.880843
0
-4.536343
-1.078248
0
0.5
13
4
7
0
0
0
0
0
0
6
4
7
5
0
0
0
0
-3.0767
36.7492
1
3
3
0
0
0
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1
1
3
2
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(=O)C(C(C(=O)C(=O)O)O)O)O
66
11.219028
11.219028
0.689645
-4.912855
0.460297
278.09
265.994
277.995655
96
0
0.481325
-0.393258
0.481325
0.393258
1.375
1.9375
2.4375
31.270368
10.015961
2.479149
-2.351681
2.628872
-2.474635
7.608008
-0.108788
2.09781
3.014965
355.808508
12.612884
8.216087
10.004941
7.102701
4.113148
7.104038
3.392392
6.360585
1.944651
4.718718
0.970317
3.371412
0.18
1,690.834473
14.241805
4.453331
3.334327
90.80998
19.999878
11.705017
0
0
0
15.645394
9.047494
9.130097
4.310631
0
0
6.923737
0
13.213764
42.4881
15.645394
0
0
0
18.628754
13.213764
0
0
0
0
0
0
15.645394
44.918659
22.488222
0
6.923737
0
0
0
0
142.75
40.564175
14.236624
0
0
0
6.923737
0
0
0
13.358126
14.893351
34.749795
0
17.977289
18.407606
-1.828673
0
0
-1.567269
-0.368172
-9.676133
1
16
4
9
0
1
1
0
0
0
7
4
11
1
0
1
1
1
-0.6375
49.2702
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2
2
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2
2
0
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0
0
0
0
0
0
0
0
0
0
0
0
CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO
67
10.249969
10.249969
0.208853
-1.418331
0.357272
156.137
148.073
156.042259
60
0
0.370429
-0.501828
0.501828
0.370429
1.272727
1.818182
2.181818
16.395847
10.330347
1.989265
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1.879622
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5.880362
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1.860992
4.125027
224.595073
8.853371
5.942975
5.942975
5.036581
2.849479
2.849479
1.826827
1.826827
0.804146
0.804146
0.346055
0.346055
-1.58
182.377185
9.42
4.269573
4.895059
63.461209
10.213055
0
5.783245
5.759165
0
5.969305
4.794537
4.794537
0
0
6.07602
19.075777
0
0
19.802129
11.75255
0
0
0
6.923737
0
23.987225
0
0
0
0
0
0
21.965605
9.589074
0
6.923737
23.987225
0
0
0
74.6
11.72847
9.589074
0
5.783245
0
12.15204
12.999757
0
0
0
10.213055
0
0
20.187864
16.648479
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0
3.258611
1.321582
0
0.142857
11
2
4
0
0
0
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3
2
4
3
0
0
0
0
0.6581
38.1686
1
1
1
0
0
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1
1
2
1
0
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3
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0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(=O)C=CC=C(C(=O)O)O
68
10.353704
10.353704
0.132963
-1.329907
0.571526
130.143
120.063
130.062994
52
0
0.371658
-0.475501
0.475501
0.371658
1.444444
1.888889
2
16.375507
10.084822
2.113925
-1.965368
1.985126
-2.137153
6.321529
-0.148971
1.634374
3.647425
126.264663
7.439158
5.548167
5.548167
4.036581
2.798357
2.798357
2.3263
2.3263
0.83218
0.83218
0.458101
0.458101
-0.86
60.471844
8.14
3.222126
3.700224
53.68124
5.106527
0
0
5.783245
0
5.969305
4.794537
4.794537
0
0
13.847474
5.917906
6.420822
0
14.695602
11.75255
0
0
5.917906
20.268296
0
0
0
0
0
0
0
0
16.859078
9.589074
5.917906
20.268296
0
0
0
0
54.37
11.75255
9.589074
0
12.338728
0
0
0
13.847474
0
0
5.106527
0
0
20.238935
8.081343
0
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0
0.134259
3.612778
0
0.666667
9
1
3
0
0
0
0
0
0
2
1
3
3
0
0
0
0
0.6862
32.0978
1
0
0
0
0
0
0
0
1
1
2
1
0
0
0
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CC(C)CC(=O)C(=O)O
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C(CC(=O)C(=O)O)CC(=O)O
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C1=CC(=C(C=C1C(=O)O)O)O
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11.184608
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0.051516
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C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
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CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
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CC(C)C(CC(=O)O)(C(=O)O)O
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C1=CC(=CN=C1)C#N
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10.76963
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C1C(C(C(=O)C=C1C(=O)O)O)O
79
10.689371
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C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O
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10.94357
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0.345427
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C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O
81
10.019167
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0.763889
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C(C(=O)C(=O)O)P(=O)O
82
12.667702
12.667702
0.014732
-5.600135
0.04362
911.667
867.315
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328
0
0.480708
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629,992,248,087.4276
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25.609359
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421.16
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34.419891
24.624552
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98.218973
44.399572
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-8.219022
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58
12
27
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21
11
31
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3
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CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O
83
10.128622
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C[N+](C)(C)CC(CC(=O)O)O
84
10.38287
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C1=CC(=C(C(=C1)O)N)C(=O)O
85
9.770324
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0.282407
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104.105
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42
0
0.308045
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57.53
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CC(CO)C(=O)O
86
12.64332
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0.025859
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853.631
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853.151988
306
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