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 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
300
| 13.374399
| 13.374399
| 0.024599
| -0.762299
| 0.662271
| 406.563
| 368.259
| 406.271924
| 164
| 0
| 0.30285
| -0.48123
| 0.48123
| 0.30285
| 1.137931
| 1.862069
| 2.551724
| 16.365316
| 9.431152
| 2.653609
| -2.611959
| 2.671788
| -2.609752
| 5.832368
| -0.181716
| 3.005472
| 1.615405
| 676.18217
| 21.137464
| 18.140901
| 18.140901
| 13.585095
| 11.692549
| 11.692549
| 11.251216
| 11.251216
| 10.121049
| 10.121049
| 8.39718
| 8.39718
| -0.94
| 2,910,447.767677
| 21.298075
| 7.333224
| 3.183689
| 173.815341
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 20.771212
| 79.950272
| 24.17454
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 46.337417
| 90.766539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 94.83
| 12.073272
| 19.802129
| 0
| 58.862205
| 25.04571
| 32.104108
| 0
| 0
| 0
| 20.771212
| 5.106527
| 0
| 0
| 24.431299
| 30.699314
| -0.264632
| 0.774617
| 0
| 5.740979
| 6.618423
| 0
| 0.916667
| 29
| 3
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 3
| 5
| 4
| 4
| 0
| 4
| 4
| 3.6569
| 109.0374
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C
|
301
| 11.469886
| 11.469886
| 0.095681
| -0.748183
| 0.571136
| 408.579
| 368.259
| 408.287574
| 166
| 0
| 0.30285
| -0.48123
| 0.48123
| 0.30285
| 1.034483
| 1.758621
| 2.448276
| 16.365363
| 9.427704
| 2.65185
| -2.632113
| 2.679169
| -2.619596
| 5.661102
| -0.206566
| 3.005472
| 1.606327
| 636.760559
| 21.137464
| 18.257216
| 18.257216
| 13.585095
| 11.845977
| 11.845977
| 11.435396
| 11.435396
| 10.334235
| 10.334235
| 8.684026
| 8.684026
| -0.65
| 2,910,447.767677
| 21.577078
| 7.490652
| 3.266728
| 174.448052
| 20.42611
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 20.771212
| 97.70399
| 6.420822
| 18.311899
| 25.220647
| 5.969305
| 0
| 0
| 46.337417
| 96.870505
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.707314
| 4.794537
| 46.337417
| 78.558606
| 0
| 0
| 0
| 0
| 97.99
| 12.073272
| 20.114119
| 0
| 41.294547
| 30.092446
| 44.945751
| 0
| 0
| 0
| 20.771212
| 5.106527
| 0
| 0
| 11.068498
| 42.022055
| -0.142965
| 0.997438
| 0
| 5.998568
| 6.723073
| 0
| 0.958333
| 29
| 4
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 4
| 5
| 4
| 4
| 0
| 4
| 4
| 3.4487
| 110.0372
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
|
302
| 10.209831
| 10.209831
| 0.076592
| -0.076592
| 0.488312
| 386.664
| 340.296
| 386.354866
| 160
| 0
| 0.05774
| -0.392797
| 0.392797
| 0.05774
| 1
| 1.785714
| 2.535714
| 16.265945
| 9.466457
| 2.585078
| -2.580744
| 2.66855
| -2.503936
| 5.249769
| -0.057257
| 2.989782
| 1.489453
| 591.069706
| 20.104084
| 19.34419
| 19.34419
| 13.253691
| 12.629845
| 12.629845
| 12.186367
| 12.186367
| 10.279081
| 10.279081
| 8.666245
| 8.666245
| -0.3
| 2,160,246.041455
| 20.952003
| 7.750697
| 3.420973
| 174.309052
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 65.530276
| 97.70399
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 46.337417
| 111.35169
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 46.337417
| 105.247724
| 11.649125
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 10.829981
| 48.34908
| 57.787395
| 5.573105
| 0
| 40.694706
| 0
| 0
| 0
| 0
| 10.209831
| 2.603107
| 5.457281
| 0
| 17.161939
| 12.567843
| 0
| 0.925926
| 28
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 3
| 0
| 3
| 4
| 7.3887
| 119.0528
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
|
303
| 8.38625
| 8.38625
| 0.28125
| 0.28125
| 0.476184
| 104.173
| 90.061
| 104.10699
| 44
| 0
| 0.101493
| -0.390515
| 0.390515
| 0.101493
| 1.285714
| 1.714286
| 1.714286
| 16.251733
| 10.539126
| 2.01676
| -2.213794
| 1.842325
| -2.364053
| 4.186396
| -0.870214
| 1.295836
| 3.15449
| 46.532069
| 5.914214
| 5.308641
| 5.308641
| 3.06066
| 2.474096
| 2.474096
| 2.737538
| 2.737538
| 0.77082
| 0.77082
| 0.3
| 0.3
| -0.08
| 18.141709
| 6.92
| 2.284555
| 5.92
| 44.963058
| 9.589558
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.749898
| 9.589558
| 0
| 0
| 0
| 0
| 0
| 34.294654
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.884213
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 0
| 11.027787
| 0
| 0
| 0
| 21.143016
| 5.106527
| 0.84375
| 0
| 0
| 8.38625
| 0
| 0
| 0
| 0
| 1.114583
| 6.155417
| 1
| 7
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| -0.3151
| 29.9852
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CCO
|
304
| 10.630764
| 10.630764
| 0.075473
| -1.368493
| 0.456894
| 226.184
| 216.104
| 226.047738
| 86
| 0
| 0.370042
| -0.477646
| 0.477646
| 0.370042
| 1.375
| 2
| 2.5
| 16.525321
| 10.023245
| 2.240628
| -2.214861
| 2.164726
| -2.292985
| 5.900042
| -0.137411
| 2.201002
| 2.795772
| 392.113435
| 12.292529
| 8.160244
| 8.160244
| 7.413591
| 4.317724
| 4.317724
| 3.087666
| 3.087666
| 1.917217
| 1.917217
| 1.10387
| 1.10387
| -2.08
| 2,790.870256
| 11.991839
| 4.626327
| 2.705779
| 90.76838
| 20.056445
| 12.207933
| 5.759165
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 6.07602
| 18.730976
| 0
| 5.573105
| 29.64552
| 11.938611
| 0
| 0
| 0
| 12.207933
| 0
| 36.139265
| 0
| 0
| 0
| 0
| 0
| 0
| 39.466126
| 14.325937
| 0
| 0
| 36.139265
| 0
| 0
| 0
| 104.06
| 29.905708
| 14.695602
| 0
| 5.573105
| 0
| 6.07602
| 12.15204
| 0
| 0
| 6.578936
| 14.949918
| 4.810417
| 0
| 21.064611
| 26.618713
| -0.075473
| -3.106431
| 0
| 1.402513
| 3.118985
| 0
| 0.2
| 16
| 3
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 6
| 4
| 0
| 0
| 0
| 1
| -0.0884
| 52.5144
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
|
305
| 9.891373
| 9.891373
| 0.770833
| 0.770833
| 0.443369
| 132.162
| 124.098
| 132.057515
| 50
| 0
| 0.142357
| -0.298564
| 0.298564
| 0.142357
| 1.1
| 1.8
| 2.4
| 16.128435
| 10.195129
| 1.785388
| -1.862335
| 1.986023
| -1.673235
| 5.731507
| -0.103567
| 2.029574
| 2.758767
| 223.743399
| 7.234205
| 5.52705
| 5.52705
| 4.931852
| 3.101728
| 3.101728
| 1.905883
| 1.905883
| 1.166815
| 1.166815
| 0.714545
| 0.714545
| -1.37
| 251.667162
| 6.745875
| 3.616588
| 1.859789
| 59.998149
| 0
| 6.286161
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.407855
| 11.639472
| 0
| 0
| 4.794537
| 12.362181
| 0
| 0
| 0
| 0
| 0
| 41.971307
| 0
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 4.794537
| 0
| 5.563451
| 36.407855
| 0
| 6.07602
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 0
| 11.849612
| 6.07602
| 6.07602
| 30.331835
| 0
| 0
| 0
| 0
| 9.891373
| 0
| 1.050556
| 0
| 9.70159
| 4.023148
| 0
| 0
| 0
| 10
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 1.8987
| 41.54
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C=CC=O
|
306
| 8.440765
| 8.440765
| 0.106046
| 0.106046
| 0.65221
| 134.178
| 124.098
| 134.073165
| 52
| 0
| 0.061517
| -0.392295
| 0.392295
| 0.061517
| 1.2
| 1.9
| 2.5
| 16.249458
| 10.193632
| 1.787612
| -1.877221
| 1.990175
| -1.716452
| 5.479754
| 0.343265
| 2.029574
| 2.670645
| 201.228068
| 7.234205
| 5.695772
| 5.695772
| 4.931852
| 3.257168
| 3.257168
| 1.995627
| 1.995627
| 1.215283
| 1.215283
| 0.752937
| 0.752937
| -1.08
| 251.667162
| 7.032108
| 3.854021
| 2.033781
| 60.63086
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.483876
| 5.563451
| 0
| 6.606882
| 5.106527
| 6.07602
| 0
| 0
| 0
| 0
| 6.606882
| 41.971307
| 0
| 0
| 0
| 0
| 0
| 0
| 11.713409
| 0
| 0
| 5.563451
| 36.407855
| 0
| 6.07602
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 0
| 5.563451
| 0
| 6.07602
| 36.407855
| 0
| 5.106527
| 0
| 0
| 0
| 8.440765
| 1.121806
| 0
| 9.891568
| 3.606481
| 0.106046
| 0
| 0.111111
| 10
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 1.6921
| 42.5618
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C(C=C1)C=CCO
|
307
| 10.175509
| 10.175509
| 0.357593
| -1.541852
| 0.497668
| 174.108
| 168.06
| 174.016438
| 66
| 0
| 0.331923
| -0.480983
| 0.480983
| 0.331923
| 1.083333
| 1.583333
| 1.833333
| 16.376994
| 10.160309
| 2.124051
| -1.941286
| 2.003684
| -2.082756
| 5.975062
| -0.139527
| 1.831372
| 4.552105
| 250.763925
| 9.723615
| 5.850843
| 5.850843
| 5.430428
| 2.81765
| 2.81765
| 1.883481
| 1.883481
| 0.914083
| 0.914083
| 0.500352
| 0.500352
| -1.85
| 249.066526
| 10.15
| 4.117027
| 4.044246
| 66.741626
| 15.319582
| 0
| 0
| 0
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 0
| 0
| 0
| 6.07602
| 11.993926
| 29.703194
| 17.907916
| 0
| 0
| 0
| 6.420822
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 33.227498
| 14.383612
| 0
| 6.420822
| 11.649125
| 0
| 0
| 0
| 111.9
| 29.901842
| 14.383612
| 0
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 30.137066
| 24.537656
| -0.657407
| -4.404306
| 0
| -0.446343
| 0
| 0
| 0.166667
| 12
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 0
| -0.4433
| 35.6074
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=CC(=O)O)C(=O)O)C(=O)O
|
308
| 9.775857
| 9.775857
| 0.846667
| -1.101816
| 0.437701
| 142.11
| 136.062
| 142.026609
| 54
| 0
| 0.327799
| -0.478074
| 0.478074
| 0.327799
| 0.9
| 1.2
| 1.4
| 16.367535
| 10.41711
| 1.826219
| -1.746334
| 1.764435
| -1.861172
| 5.818769
| -0.132066
| 1.794104
| 3.730806
| 167.924497
| 7.983128
| 5.020325
| 5.020325
| 4.625898
| 2.432812
| 2.432812
| 1.394709
| 1.394709
| 0.588715
| 0.588715
| 0.275745
| 0.275745
| -1.58
| 116.616745
| 8.42
| 4.313698
| 6.42
| 57.096267
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 12.15204
| 0
| 12.15204
| 0
| 19.802129
| 11.938611
| 0
| 0
| 0
| 0
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 0
| 0
| 24.30408
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 0
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 19.551715
| 16.021176
| 0
| -2.203632
| 0
| 3.964074
| 0
| 0
| 0
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 0
| 0
| 0
| 0
| 0.268
| 33.5516
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=CC(=O)O)C=CC(=O)O
|
309
| 10.315556
| 10.315556
| 1.144213
| -2.738426
| 0.427421
| 192.123
| 184.059
| 192.027003
| 74
| 0
| 0.336419
| -0.481139
| 0.481139
| 0.336419
| 0.923077
| 1.230769
| 1.384615
| 16.41749
| 9.95882
| 2.402769
| -2.178395
| 2.151701
| -2.422098
| 5.875366
| -0.169898
| 1.815019
| 4.619312
| 227.367322
| 10.646264
| 6.427813
| 6.427813
| 5.77638
| 3.171013
| 3.171013
| 2.477768
| 2.477768
| 1.285437
| 1.285437
| 0.714077
| 0.714077
| -1.63
| 333.963488
| 11.37
| 3.853987
| 3.518164
| 72.225463
| 20.42611
| 0
| 5.601051
| 0
| 0
| 17.907916
| 9.589074
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 34.809721
| 17.907916
| 0
| 0
| 0
| 18.442694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.935076
| 14.383612
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 132.13
| 36.35061
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.484752
| 33.810989
| -2.738426
| -5.018889
| 0
| -2.288426
| 0
| 0
| 0.5
| 13
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -1.2485
| 37.0912
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
|
310
| 0
| 0
| 0
| 0
| 0.268227
| 35.453
| 35.453
| 34.969401
| 8
| 0
| -1
| -1
| 1
| 1
| 1
| 1
| 1
| 35.453
| 35.453
| -1
| -1
| -2.996
| -2.996
| 0
| 0
| 0
| 0
| 0
| 0
| 0.377964
| 1.133893
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0.29
| 0
| 1.29
| 1.738276
| 10.083103
| 13.521571
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| -2.996
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[Cl-]
|
311
| 0
| 0
| 0
| 0
| 0.365164
| 36.461
| 35.453
| 35.976678
| 8
| 0
| -0.146589
| -0.146589
| 0.146589
| 0.146589
| 1
| 1
| 1
| 35.453
| 35.453
| -0.146589
| -0.146589
| 0.6895
| 0.6895
| 5.853
| 5.853
| 0
| 0
| 0
| 0
| 0.408248
| 1.224745
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0.29
| 0
| 1.29
| 1.738276
| 10.083103
| 13.521571
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.407033
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0.4218
| 7.248
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
Cl
|
312
| 11.646408
| 11.646408
| 0.02253
| -4.742363
| 0.37359
| 323.198
| 309.086
| 323.051851
| 118
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.428571
| 2.095238
| 2.666667
| 31.204462
| 10.128203
| 2.444578
| -2.164547
| 2.376672
| -2.357468
| 7.458297
| -0.054174
| 2.635591
| 2.158002
| 615.255482
| 15.784093
| 10.512047
| 11.406474
| 9.687359
| 5.7519
| 7.282197
| 4.374877
| 5.61423
| 2.869866
| 3.355287
| 1.886772
| 2.227888
| -1.33
| 36,879.826536
| 16.047672
| 5.811942
| 3.656152
| 117.354599
| 30.470408
| 24.129762
| 6.227901
| 0
| 0
| 13.512441
| 9.090847
| 9.359585
| 4.983979
| 0
| 0
| 6.066367
| 6.196844
| 6.606882
| 33.825536
| 13.64056
| 0
| 9.551078
| 0
| 24.5398
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 7.822697
| 54.469737
| 13.825658
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 177.36
| 44.659123
| 19.57264
| 0
| 5.817863
| 0
| 4.5671
| 12.263211
| 0
| 0
| 9.507726
| 20.257354
| 20.932222
| 0
| 32.286655
| 19.624217
| 4.524288
| -0.02253
| 1.294973
| -4.268649
| -0.656591
| -4.742363
| 0.555556
| 21
| 6
| 11
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 5
| 12
| 4
| 0
| 1
| 1
| 2
| -2.446
| 66.8291
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
|
313
| 12.070904
| 12.070904
| 0.105908
| -4.999453
| 0.083082
| 543.375
| 517.167
| 543.110154
| 204
| 0
| 0.471867
| -0.4755
| 0.4755
| 0.471867
| 1.138889
| 1.75
| 2.333333
| 31.204695
| 9.994731
| 2.450686
| -2.260661
| 2.441791
| -2.466076
| 7.469364
| -0.152622
| 3.082663
| 1.889125
| 1,036.808024
| 27.369515
| 18.249261
| 19.143688
| 16.640443
| 10.10785
| 11.603295
| 7.696955
| 9.150464
| 5.044706
| 5.995426
| 3.0435
| 3.794458
| -2.35
| 35,438,609.230341
| 29.877549
| 12.259986
| 7.575172
| 200.88766
| 51.109634
| 42.441661
| 6.227901
| 5.783245
| 0
| 19.481746
| 18.409131
| 14.154123
| 4.983979
| 0
| 0
| 6.066367
| 12.617665
| 19.31773
| 68.577583
| 25.39311
| 0
| 9.551078
| 0
| 55.376488
| 18.947431
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 7.822697
| 117.88426
| 27.93848
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 301.65
| 93.855242
| 54.481236
| 0
| 5.817863
| 0
| 10.763943
| 6.066367
| 0
| 0
| 14.031473
| 15.577058
| 27.31077
| 0
| 46.673974
| 67.745594
| 4.469547
| -3.481516
| 1.225337
| -14.813669
| -1.991693
| -4.999453
| 0.647059
| 36
| 10
| 18
| 0
| 1
| 1
| 0
| 1
| 1
| 16
| 9
| 19
| 13
| 0
| 1
| 1
| 2
| -4.9343
| 111.8493
| 1
| 6
| 6
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OCC(C(C(C(CC(=O)C(=O)O)O)O)O)O)O)O
|
314
| 12.798051
| 12.798051
| 0.135213
| -5.515939
| 0.104024
| 614.454
| 583.206
| 614.147268
| 232
| 0
| 0.474856
| -0.477246
| 0.477246
| 0.474856
| 1.317073
| 1.97561
| 2.536585
| 31.204698
| 9.884231
| 2.585638
| -2.459612
| 2.51068
| -2.672664
| 7.470268
| -0.288522
| 3.157217
| 1.785447
| 1,217.94462
| 30.861078
| 21.234859
| 22.129287
| 19.013381
| 11.893163
| 13.388608
| 9.322965
| 10.700849
| 6.314122
| 7.315124
| 4.316728
| 5.273097
| -2.59
| 413,705,821.000103
| 32.91865
| 12.732706
| 7.2547
| 229.640063
| 61.163285
| 42.441661
| 6.227901
| 5.90718
| 5.787111
| 19.481746
| 13.885384
| 18.67787
| 4.983979
| 0
| 0
| 6.066367
| 19.541402
| 25.359571
| 73.314446
| 25.517045
| 0
| 14.867867
| 0
| 74.129177
| 18.947431
| 22.747491
| 0
| 0
| 16.740199
| 5.817863
| 0
| 7.822697
| 129.837147
| 32.675343
| 0
| 19.57246
| 17.057748
| 0
| 0
| 0
| 322.91
| 105.808129
| 59.587763
| 0
| 5.817863
| 0
| 17.68768
| 6.066367
| 0
| 0
| 10.300767
| 24.254888
| 33.717909
| 0
| 49.608783
| 72.675864
| 4.462386
| -6.195646
| -0.362366
| -14.621506
| -1.047263
| -5.515939
| 0.7
| 41
| 11
| 20
| 0
| 2
| 2
| 0
| 1
| 1
| 17
| 10
| 21
| 11
| 0
| 2
| 2
| 3
| -5.2722
| 128.263
| 1
| 6
| 6
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O
|
315
| 12.577838
| 12.577838
| 0.036265
| -5.536896
| 0.059877
| 767.541
| 731.253
| 767.115209
| 272
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.104167
| 1.770833
| 2.416667
| 32.116874
| 9.868618
| 2.499897
| -2.295602
| 2.608801
| -2.461696
| 7.797851
| -0.136563
| 3.535139
| 1.606434
| 1,593.472183
| 36.078775
| 25.204916
| 28.782625
| 22.161251
| 13.659833
| 18.813476
| 10.792924
| 15.475928
| 6.511523
| 9.834842
| 4.135054
| 7.075875
| -2.11
| 9,481,983,848.977167
| 40.320656
| 16.275895
| 11.203781
| 276.924073
| 50.890809
| 36.259886
| 17.692941
| 11.814359
| 0
| 23.468091
| 27.727416
| 28.64708
| 16.939421
| 0
| 13.847474
| 0
| 30.678179
| 19.541084
| 75.689656
| 64.892981
| 0
| 30.152612
| 5.41499
| 50.912063
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 36.096881
| 117.592092
| 45.902955
| 5.41499
| 26.496197
| 12.65464
| 0
| 11.163878
| 0
| 346.56
| 78.647792
| 53.07092
| 0
| 35.854498
| 12.29761
| 17.22174
| 13.847474
| 0
| 0
| 47.04868
| 19.518025
| 61.69829
| 3.948529
| 74.613355
| 26.087562
| 4.298737
| -0.943293
| 0
| -6.739694
| 0.723385
| -16.297983
| 0.666667
| 48
| 10
| 23
| 0
| 1
| 1
| 0
| 2
| 2
| 18
| 10
| 27
| 18
| 0
| 1
| 1
| 3
| -1.6653
| 163.4861
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
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)NCCS)O
|
316
| 13.524623
| 13.524623
| 0
| -1.370582
| 0.088738
| 993.13
| 917.53
| 992.513203
| 379
| 1
| 0.219618
| -0.391584
| 0.391584
| 0.219618
| 0.735294
| 1.294118
| 1.823529
| null | null | null | null | null | null | null | null | 3.803193
| 0.00001
| 2,238.576205
| 50.352278
| 41.202431
| 42.243466
| 30.936698
| 23.628694
| 23.628694
| 21.629254
| 21.629254
| 16.664667
| 16.664667
| 12.928918
| 12.928918
| -4.823506
| 61,443,568,180,564.83
| 55.769977
| 20.641375
| 10.511041
| 409.58819
| 44.825321
| 0
| 0
| 41.350258
| 0
| 0
| 53.531379
| 0
| 0
| 0
| 41.542423
| 57.945509
| 142.868453
| 29.423613
| 55.447085
| 64.196998
| 0
| 5.316789
| 105.621116
| 163.090068
| 6.544756
| 11.270144
| 0
| 0
| 39.718793
| 0
| 0
| 0
| 99.574855
| 50.340558
| 51.249492
| 139.363494
| 31.239763
| 0
| 0
| 0
| 357.31
| 104.501238
| 38.668288
| 0
| 105.777678
| 34.82602
| 5.711685
| 0
| 6.923737
| 41.542423
| 19.164263
| 54.371624
| 0
| 0
| 113.605822
| 12.772346
| 34.079778
| -6.472687
| -1.394529
| -0.232204
| 17.224807
| 0
| 0.729167
| 68
| 14
| 19
| 0
| 5
| 5
| 0
| 0
| 0
| 12
| 8
| 20
| 20
| 0
| 0
| 0
| 5
| 1.8218
| 254.9079
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 4
| 4
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)O)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)C(C3CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N.[Co]
|
317
| 13.524623
| 13.524623
| 0.006039
| -1.370582
| 0.088808
| 934.197
| 858.597
| 933.580008
| 370
| 0
| 0.219618
| -0.391584
| 0.391584
| 0.219618
| 0.731343
| 1.298507
| 1.835821
| 16.266621
| 9.549585
| 2.665598
| -2.479702
| 2.622988
| -2.557803
| 6.122054
| -0.123975
| 3.803193
| 1.944132
| 2,231.056708
| 50.352278
| 40.869098
| 40.869098
| 30.936698
| 23.628694
| 23.628694
| 21.629254
| 21.629254
| 16.664667
| 16.664667
| 12.928918
| 12.928918
| -5.33
| 61,443,568,180,564.83
| 52.636609
| 19.34562
| 9.978131
| 393.268156
| 44.825321
| 0
| 0
| 41.350258
| 0
| 0
| 53.531379
| 0
| 0
| 0
| 41.542423
| 57.945509
| 126.089655
| 29.423613
| 38.668288
| 64.196998
| 0
| 5.316789
| 105.621116
| 163.090068
| 6.544756
| 11.270144
| 0
| 0
| 39.718793
| 0
| 0
| 0
| 99.574855
| 33.56176
| 51.249492
| 139.363494
| 31.239763
| 0
| 0
| 0
| 357.31
| 104.501238
| 38.668288
| 0
| 88.99888
| 34.82602
| 5.711685
| 0
| 6.923737
| 41.542423
| 19.164263
| 54.371624
| 0
| 0
| 113.605822
| 12.772346
| 34.079778
| -6.472687
| -1.394529
| -0.232204
| 17.224807
| 0
| 0.729167
| 67
| 14
| 19
| 0
| 5
| 5
| 0
| 0
| 0
| 12
| 8
| 19
| 20
| 0
| 0
| 0
| 5
| 1.8243
| 254.9079
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 0
| 0
| 4
| 4
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)O)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)C(C3CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N
|
318
| 10.009938
| 10.009938
| 0.187481
| -1.204088
| 0.423296
| 284.272
| 268.144
| 284.11207
| 110
| 0
| 0.165281
| -0.393567
| 0.393567
| 0.165281
| 1.35
| 2.15
| 2.85
| 16.5627
| 10.126072
| 2.440286
| -2.18625
| 2.339764
| -2.327665
| 5.758275
| -0.051808
| 2.91541
| 1.939486
| 518.911804
| 14.275656
| 10.494409
| 10.494409
| 9.630229
| 6.252313
| 6.252313
| 4.768927
| 4.768927
| 3.49989
| 3.49989
| 2.416458
| 2.416458
| -1.52
| 52,666.878772
| 13.462475
| 5.110059
| 1.996041
| 113.713723
| 30.479761
| 35.927656
| 6.227901
| 0
| 0
| 0
| 9.559504
| 4.983979
| 0
| 0
| 0
| 0
| 0
| 25.817494
| 25.162973
| 12.156398
| 0
| 9.551078
| 4.992405
| 30.643767
| 18.468427
| 12.021248
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 67.779261
| 4.736863
| 0
| 18.025796
| 11.319725
| 0
| 0
| 0
| 132.36
| 37.250649
| 15.319582
| 0
| 6.544756
| 11.511791
| 0
| 17.232955
| 0
| 0
| 15.293172
| 9.84339
| 6.900139
| 0
| 8.027364
| 41.634671
| 0.38911
| 0.438509
| 0
| -2.177597
| -0.212196
| 0
| 0.636364
| 20
| 5
| 9
| 0
| 2
| 2
| 0
| 1
| 1
| 9
| 5
| 9
| 2
| 0
| 1
| 1
| 3
| -2.0182
| 67.1779
| 0
| 4
| 4
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O
|
319
| 11.643952
| 11.643952
| 0.020445
| -0.897722
| 0.091194
| 660.768
| 616.416
| 660.315914
| 256
| 0
| 0.303179
| -0.481222
| 0.481222
| 0.303179
| 0.395833
| 0.583333
| 0.791667
| 16.37413
| 9.961225
| 2.253054
| -2.070082
| 2.330141
| -2.037463
| 5.687054
| -0.137515
| 3.659072
| 1.714737
| 1,900.171556
| 34.860714
| 27.907129
| 27.907129
| 22.726162
| 16.367778
| 16.367778
| 13.024702
| 13.024702
| 10.055209
| 10.055209
| 7.338265
| 7.338265
| -5
| 27,922,726,502.90729
| 34.337709
| 14.005554
| 7.268698
| 277.555362
| 40.362024
| 0
| 0
| 0
| 0
| 23.877221
| 19.178149
| 0
| 0
| 0
| 0
| 97.885847
| 96.917997
| 0
| 39.604258
| 23.877221
| 0
| 19.935914
| 0
| 104.744808
| 0
| 90.059036
| 0
| 0
| 0
| 0
| 0
| 0
| 64.239245
| 70.544722
| 27.694949
| 115.742322
| 0
| 0
| 0
| 0
| 212.36
| 23.877221
| 39.604258
| 0
| 25.683286
| 51.366573
| 90.059036
| 0
| 0
| 27.694949
| 19.935914
| 0
| 0
| 0
| 60.948964
| 38.149174
| 14.79873
| -3.567956
| 0
| 3.057239
| 7.947182
| 0
| 0.444444
| 48
| 8
| 12
| 0
| 1
| 1
| 0
| 4
| 4
| 4
| 8
| 12
| 12
| 0
| 0
| 0
| 5
| 4.97808
| 177.17
| 4
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 4
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C
|
320
| 10.103372
| 10.103372
| 0.168958
| -0.983264
| 0.650834
| 164.16
| 156.096
| 164.047344
| 62
| 0
| 0.327821
| -0.507966
| 0.507966
| 0.327821
| 1.25
| 1.833333
| 2.333333
| 16.364576
| 10.179853
| 1.889192
| -1.916154
| 2.098143
| -1.846733
| 5.847442
| -0.130858
| 2.03323
| 2.772026
| 298.054616
| 8.974691
| 6.266777
| 6.266777
| 5.681541
| 3.383389
| 3.383389
| 2.263103
| 2.263103
| 1.311449
| 1.311449
| 0.752946
| 0.752946
| -1.77
| 496.108219
| 8.327752
| 3.571755
| 2.457858
| 69.586616
| 10.213055
| 5.749512
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 12.132734
| 23.772206
| 6.07602
| 0
| 15.007592
| 12.045325
| 0
| 0
| 0
| 0
| 0
| 35.90494
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.18236
| 4.794537
| 0
| 5.563451
| 30.341488
| 0
| 6.07602
| 0
| 57.53
| 5.969305
| 4.794537
| 0
| 5.749512
| 0
| 11.639472
| 18.208754
| 12.132734
| 0
| 0
| 10.213055
| 0
| 0
| 10.103372
| 17.186858
| 0.745556
| -0.814306
| 6.270431
| 2.50809
| 0
| 0
| 0
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 1.49
| 44.7766
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C=CC(=O)O)O
|
321
| 10.716763
| 10.716763
| 0.30213
| -0.30213
| 0.530222
| 146.145
| 140.097
| 146.036779
| 54
| 0
| 0.33569
| -0.422729
| 0.422729
| 0.33569
| 1
| 1.818182
| 2.727273
| 16.391861
| 10.22605
| 1.915625
| -1.90896
| 2.08406
| -1.928548
| 5.751854
| 0.560829
| 2.041226
| 2.935351
| 428.510821
| 7.681798
| 5.780598
| 5.780598
| 5.360173
| 3.350406
| 3.350406
| 2.292257
| 2.292257
| 1.528535
| 1.528535
| 1.011383
| 1.011383
| -1.57
| 487.852973
| 6.160248
| 2.234974
| 1.026122
| 63.079407
| 4.417151
| 5.58302
| 0
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 18.199101
| 12.132734
| 11.452591
| 0
| 4.417151
| 10.969244
| 0
| 0
| 0
| 0
| 0
| 46.818326
| 0
| 0
| 5.625586
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.609891
| 0
| 10.969244
| 0
| 30.21
| 0
| 4.794537
| 0
| 5.625586
| 5.58302
| 5.386224
| 6.066367
| 12.132734
| 18.199101
| 0
| 4.417151
| 4.906065
| 0
| 10.716763
| 0.951019
| 0.336759
| 0
| 10.589394
| 0
| 0
| 0
| 0
| 11
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 1.793
| 42.484
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC(=O)O2
|
322
| 12.687973
| 12.687973
| 0.024337
| -5.583716
| 0.038423
| 913.686
| 871.35
| 913.151988
| 326
| 0
| 0.480708
| -0.507966
| 0.507966
| 0.480708
| 1.033898
| 1.711864
| 2.389831
| 32.16658
| 9.868617
| 2.500369
| -2.295613
| 2.60914
| -2.461769
| 8.135902
| -0.136583
| 3.707454
| 1.203784
| 2,137.592474
| 43.760573
| 30.985514
| 34.485292
| 27.466583
| 16.996187
| 22.502972
| 13.16168
| 18.496763
| 8.051057
| 11.979618
| 5.079619
| 8.478211
| -3.68
| 2,164,267,546,265.0024
| 47.991758
| 20.254083
| 14.484545
| 338.31019
| 55.997336
| 42.009398
| 17.692941
| 16.929636
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 43.818114
| 23.772206
| 30.678179
| 19.541084
| 85.590721
| 75.217374
| 0
| 30.152612
| 5.41499
| 50.912063
| 37.789798
| 48.55958
| 0
| 5.749512
| 16.367245
| 5.817863
| 5.749512
| 35.229976
| 127.813896
| 50.697492
| 5.41499
| 32.059649
| 42.996129
| 0
| 17.239898
| 0
| 383.86
| 84.554972
| 62.971985
| 0
| 53.109718
| 5.563451
| 28.983625
| 32.056229
| 18.208754
| 0
| 34.419891
| 19.518025
| 62.12643
| 0.956422
| 87.717648
| 35.400787
| 4.94
| -1.172907
| 6.211968
| -4.095112
| 0.345127
| -16.430362
| 0.466667
| 59
| 11
| 25
| 0
| 1
| 1
| 1
| 2
| 3
| 20
| 10
| 29
| 21
| 0
| 1
| 1
| 4
| 0.0837
| 204.2389
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
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)C=CC4=CC=C(C=C4)O)O
|
323
| 8.76709
| 8.76709
| 0.137277
| 0.137277
| 0.685484
| 150.221
| 136.109
| 150.104465
| 60
| 0
| 0.068137
| -0.39168
| 0.39168
| 0.068137
| 1.181818
| 1.727273
| 2.090909
| 16.250248
| 10.021556
| 1.965036
| -2.041622
| 2.137262
| -1.877582
| 5.234455
| 0.281562
| 2.045606
| 2.827409
| 210.819316
| 8.267585
| 7.041072
| 7.041072
| 5.236382
| 3.934524
| 3.934524
| 3.054396
| 3.054396
| 1.82896
| 1.82896
| 1.007947
| 1.007947
| -0.82
| 335.47939
| 8.278232
| 3.536051
| 2.053752
| 67.685405
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.112943
| 17.044809
| 0
| 6.606882
| 5.106527
| 0
| 0
| 0
| 0
| 26.372262
| 0
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 6.606882
| 0
| 30.892283
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 5.917906
| 5.563451
| 5.563451
| 0
| 12.132734
| 25.980209
| 5.106527
| 0
| 0
| 0
| 8.76709
| 2.302407
| 0.571984
| 8.066574
| 0
| 4.458611
| 0
| 0.4
| 11
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 2.3023
| 46.4538
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=CC=C(C=C1)CO
|
324
| 10.287637
| 10.287637
| 0.537687
| 0.537687
| 0.589055
| 148.205
| 136.109
| 148.088815
| 58
| 0
| 0.149548
| -0.297896
| 0.297896
| 0.149548
| 1.181818
| 1.727273
| 2.090909
| 16.128922
| 10.023117
| 1.96406
| -2.028407
| 2.130107
| -1.867071
| 5.741136
| 0.111832
| 2.045606
| 2.909823
| 233.554619
| 8.267585
| 6.87235
| 6.87235
| 5.236382
| 3.78912
| 3.78912
| 2.939218
| 2.939218
| 1.739216
| 1.739216
| 0.959479
| 0.959479
| -1.11
| 335.47939
| 7.991112
| 3.330811
| 1.903491
| 67.052694
| 0
| 6.286161
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 38.112943
| 11.481358
| 5.563451
| 0
| 4.794537
| 6.286161
| 0
| 0
| 0
| 19.76538
| 0
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 0
| 0
| 35.686821
| 24.265468
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 5.917906
| 11.849612
| 5.563451
| 0
| 24.265468
| 13.847474
| 0
| 0
| 0
| 10.287637
| 0
| 2.018519
| 0.537687
| 7.687963
| 0.865185
| 4.269676
| 0
| 0.3
| 11
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 2.6225
| 45.9185
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=CC=C(C=C1)C=O
|
325
| 12.162682
| 12.162682
| 0.128899
| -1.511737
| 0.406145
| 332.224
| 324.16
| 332.028065
| 122
| 0
| 0.351835
| -0.502653
| 0.502653
| 0.351835
| 0.875
| 1.458333
| 2
| 16.373275
| 9.974855
| 2.27558
| -2.13309
| 2.362244
| -2.128085
| 6.096132
| 0.067759
| 2.963062
| 2.605527
| 1,074.56703
| 17.75663
| 11.576548
| 11.576548
| 11.218122
| 6.365624
| 6.365624
| 4.911564
| 4.911564
| 3.523092
| 3.523092
| 2.49271
| 2.49271
| -3.82
| 246,935.63591
| 15.09021
| 4.84283
| 1.970752
| 130.495845
| 30.394067
| 11.387856
| 5.749512
| 5.42879
| 0
| 17.907916
| 4.794537
| 14.383612
| 0
| 0
| 0
| 12.132734
| 5.563451
| 22.160304
| 34.809721
| 28.810841
| 0
| 9.967957
| 0
| 0
| 0
| 39.307369
| 0
| 17.006891
| 5.42879
| 0
| 5.749512
| 0
| 48.301982
| 0
| 0
| 31.334919
| 16.927271
| 0
| 22.160304
| 0
| 180.78
| 46.037526
| 29.391204
| 0
| 22.160304
| 0
| 12.132734
| 0
| 0
| 0
| 9.967957
| 10.213055
| 0
| 0
| 50.496517
| 37.175289
| -3.157678
| -5.29938
| 1.785252
| 0
| 0
| 0
| 0
| 24
| 6
| 10
| 1
| 1
| 2
| 0
| 1
| 1
| 5
| 6
| 10
| 3
| 0
| 0
| 0
| 3
| 0.7612
| 78.0841
| 0
| 0
| 0
| 0
| 3
| 2
| 2
| 1
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(NC2=C1C(=O)C(=C3C2=C(C=C(N3)C(=O)O)C(=O)O)O)C(=O)O
|
326
| 10.272154
| 10.272154
| 0.038277
| -1.522593
| 0.600823
| 168.148
| 160.084
| 168.042259
| 64
| 0
| 0.336714
| -0.507967
| 0.507967
| 0.336714
| 1.25
| 1.75
| 2.166667
| 16.399422
| 10.10959
| 2.142519
| -2.038341
| 2.158152
| -2.093248
| 5.735115
| -0.146478
| 2.042911
| 2.892561
| 277.614264
| 9.137828
| 6.13664
| 6.13664
| 5.609061
| 3.308254
| 3.308254
| 2.332306
| 2.332306
| 1.442741
| 1.442741
| 0.79919
| 0.79919
| -1.55
| 473.955341
| 8.545694
| 3.23154
| 1.733155
| 68.705511
| 15.319582
| 5.749512
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 12.132734
| 17.696186
| 0
| 0
| 20.114119
| 5.969305
| 0
| 0
| 0
| 6.103966
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 21.288887
| 4.794537
| 0
| 11.667418
| 24.265468
| 0
| 0
| 0
| 77.76
| 12.073272
| 4.794537
| 0
| 11.312963
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 10.272154
| 26.247727
| 0.250278
| -1.26664
| 5.352407
| -1.522593
| 0
| 0
| 0.125
| 12
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 1
| 0.5102
| 40.7024
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(C(=O)O)O)O
|
327
| 11.018383
| 11.018383
| 0.141684
| -4.723695
| 0.418429
| 260.204
| 247.1
| 260.01196
| 90
| 0
| 0.469508
| -0.389078
| 0.469508
| 0.389078
| 1.466667
| 2
| 2.4
| 32.166366
| 10.139995
| 2.258519
| -2.150783
| 2.349427
| -2.371515
| 7.981529
| -0.134027
| 2.118335
| 4.045562
| 251.864965
| 12.060478
| 7.937975
| 9.648899
| 6.775874
| 3.855079
| 6.779223
| 2.697854
| 4.84789
| 1.406757
| 2.547061
| 0.709574
| 1.528801
| 0.05
| 1,078.23234
| 15.05
| 6.593369
| 7.017811
| 90.688685
| 19.999878
| 12.710848
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 11.761885
| 0
| 0
| 6.255769
| 5.752854
| 6.103966
| 33.883211
| 25.367827
| 0
| 0
| 0
| 12.207933
| 18.615505
| 0
| 0
| 0
| 0
| 0
| 0
| 19.584582
| 56.60656
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 124.29
| 32.420757
| 14.466113
| 0
| 5.752854
| 0
| 0
| 11.761885
| 6.255769
| 0
| 4.523747
| 14.893351
| 14.105382
| 1.222508
| 27.575791
| 18.34459
| 0
| -0.830654
| 0
| -1.288055
| -0.933645
| -4.723695
| 0.833333
| 15
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 4
| 9
| 7
| 0
| 0
| 0
| 0
| -1.2504
| 53.3987
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSCC(C(C(=O)COP(=O)(O)O)O)O
|
328
| 10.234603
| 10.234603
| 0.030897
| -0.030897
| 0.483966
| 386.664
| 340.296
| 386.354866
| 160
| 0
| 0.054313
| -0.393119
| 0.393119
| 0.054313
| 0.964286
| 1.75
| 2.5
| 16.265992
| 9.502444
| 2.552291
| -2.547457
| 2.655085
| -2.452041
| 5.3403
| 0.013202
| 2.989782
| 1.524067
| 603.383543
| 20.104084
| 19.396597
| 19.396597
| 13.253691
| 12.658483
| 12.658483
| 12.12934
| 12.12934
| 10.165272
| 10.165272
| 8.462804
| 8.462804
| -0.3
| 2,160,246.041455
| 20.952003
| 7.750697
| 3.420973
| 174.309052
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 65.02736
| 98.206906
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 40.419511
| 117.772512
| 0
| 11.146209
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 40.419511
| 111.668545
| 11.146209
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 10.829981
| 42.431173
| 64.208216
| 0
| 11.146209
| 34.618686
| 0
| 0
| 0
| 0
| 10.234603
| 4.772924
| 4.306905
| 0
| 15.959538
| 12.559363
| 0
| 0.925926
| 28
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 2
| 0
| 2
| 4
| 7.5328
| 119.1228
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C
|
329
| 10.070395
| 10.070395
| 0.001528
| -0.867454
| 0.499675
| 146.19
| 132.078
| 146.105528
| 60
| 0
| 0.304418
| -0.481187
| 0.481187
| 0.304418
| 1.6
| 2.1
| 2.4
| 16.365298
| 10.078463
| 2.08516
| -2.099311
| 1.962182
| -2.306556
| 5.669427
| -0.136936
| 1.577634
| 3.431381
| 114.315444
| 8.146264
| 6.079077
| 6.079077
| 4.519745
| 3.250046
| 3.250046
| 2.570928
| 2.570928
| 1.111344
| 1.111344
| 0.785168
| 0.785168
| -0.61
| 88.34748
| 9.39
| 4.244434
| 5.525318
| 60.199499
| 16.573862
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 13.344559
| 12.083682
| 6.420822
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 31.849062
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.159514
| 4.794537
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 89.34
| 5.969305
| 4.794537
| 0
| 18.504503
| 6.420822
| 0
| 0
| 0
| 6.923737
| 0
| 16.573862
| 0
| 0
| 10.070395
| 8.275967
| 10.81083
| -0.867454
| -0.326991
| 0.563333
| 1.807252
| 0
| 0.833333
| 10
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 4
| 0
| 0
| 0
| 0
| -0.4743
| 38.4946
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC(CC(=O)O)N)N
|
330
| 9.171178
| 9.171178
| 0.151019
| 0.151019
| 0.698637
| 150.177
| 140.097
| 150.06808
| 58
| 0
| 0.160571
| -0.504254
| 0.504254
| 0.160571
| 1.545455
| 2.272727
| 2.818182
| 16.473992
| 10.178339
| 1.983966
| -2.022427
| 2.257689
| -1.831116
| 5.533812
| 0.373165
| 2.054948
| 3.116164
| 266.265285
| 8.267585
| 6.37197
| 6.37197
| 5.274387
| 3.270937
| 3.270937
| 2.13541
| 2.13541
| 1.439481
| 1.439481
| 0.821183
| 0.821183
| -1.44
| 343.17628
| 7.664603
| 3.101259
| 1.521466
| 65.744405
| 9.84339
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.721323
| 17.696186
| 0
| 7.109798
| 9.84339
| 6.07602
| 0
| 0
| 0
| 0
| 7.109798
| 30.341488
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 12.216325
| 0
| 0
| 5.563451
| 24.778037
| 0
| 6.07602
| 0
| 29.46
| 0
| 5.106527
| 0
| 5.749512
| 5.749512
| 5.563451
| 7.109798
| 24.275121
| 0
| 6.578936
| 4.736863
| 4.889676
| 0
| 0
| 9.171178
| 0.930231
| 0.625463
| 5.072454
| 1.696389
| 3.598813
| 1.515796
| 0.111111
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 2.0438
| 44.7498
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)C=C)O
|
331
| 11.243765
| 11.243765
| 0.202817
| -4.833153
| 0.205197
| 356.228
| 339.092
| 356.073315
| 132
| 0
| 0.469171
| -0.391293
| 0.469171
| 0.391293
| 1.173913
| 1.782609
| 2.347826
| 31.204462
| 10.095999
| 2.272673
| -2.230593
| 2.353588
| -2.432242
| 7.458296
| -0.070535
| 2.444877
| 2.622572
| 682.334538
| 17.784093
| 11.539889
| 12.434317
| 10.508726
| 6.11206
| 7.642357
| 4.489455
| 5.728808
| 2.669454
| 3.154875
| 1.491374
| 1.838298
| -1.73
| 57,469.272881
| 19.317015
| 7.697708
| 6.11259
| 127.542531
| 36.156861
| 23.713182
| 0
| 0
| 5.559267
| 13.512441
| 19.286241
| 9.359585
| 0
| 0
| 0
| 0
| 6.544756
| 12.710848
| 34.195201
| 19.327946
| 0
| 9.967957
| 0
| 18.311899
| 24.202094
| 20.838085
| 0
| 0
| 22.299466
| 11.505249
| 0
| 7.822697
| 66.5379
| 9.088795
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 231.22
| 50.535245
| 29.473705
| 0
| 11.505249
| 0
| 0
| 0
| 0
| 4.983979
| 14.824514
| 15.520491
| 14.452597
| 0
| 43.268506
| 31.097282
| 3.318452
| -0.202817
| 0
| -5.257823
| -1.370821
| -4.833153
| 0.555556
| 23
| 10
| 13
| 0
| 0
| 0
| 0
| 1
| 1
| 9
| 9
| 14
| 8
| 0
| 0
| 0
| 1
| -3.7507
| 76.602
| 0
| 3
| 3
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N
|
332
| 12.048723
| 12.048723
| 0.152881
| -0.245512
| 0.566608
| 400.647
| 356.295
| 400.334131
| 164
| 0
| 0.155199
| -0.392485
| 0.392485
| 0.155199
| 1.068966
| 1.827586
| 2.551724
| 16.267435
| 9.454511
| 2.611104
| -2.595005
| 2.672152
| -2.55232
| 5.912778
| -0.124174
| 2.998278
| 1.536612
| 663.448948
| 20.974327
| 19.545332
| 19.545332
| 13.664375
| 12.584786
| 12.584786
| 12.145535
| 12.145535
| 10.185114
| 10.185114
| 8.551001
| 8.551001
| -0.63
| 3,136,834.677005
| 21.596327
| 7.808521
| 3.557465
| 178.470574
| 5.106527
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 59.454255
| 90.938367
| 6.420822
| 6.103966
| 9.901065
| 5.783245
| 0
| 0
| 46.337417
| 104.930869
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 16.993739
| 4.794537
| 46.337417
| 98.826902
| 11.649125
| 0
| 0
| 0
| 37.3
| 0
| 9.901065
| 0
| 17.302202
| 29.58953
| 30.595361
| 50.518856
| 0
| 6.07602
| 34.618686
| 0
| 0
| 0
| 12.048723
| 11.280732
| 1.823497
| 4.400503
| 0
| 13.431128
| 12.182084
| 0
| 0.888889
| 29
| 1
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 2
| 5
| 3
| 0
| 3
| 4
| 6.5677
| 119.4428
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C
|
333
| 8.919259
| 8.919259
| 0.368056
| 0.368056
| 0.535935
| 108.14
| 100.076
| 108.057515
| 42
| 0
| 0.11798
| -0.507687
| 0.507687
| 0.11798
| 1.25
| 1.875
| 2.25
| 16.255274
| 10.214592
| 1.86469
| -1.917935
| 2.117131
| -1.683916
| 5.292269
| 0.470915
| 1.768177
| 3.134862
| 160.496629
| 5.983128
| 4.756615
| 4.756615
| 3.80453
| 2.550957
| 2.550957
| 1.786487
| 1.786487
| 1.115454
| 1.115454
| 0.563421
| 0.563421
| -0.98
| 72.495266
| 5.16245
| 1.864622
| 0.808017
| 48.590579
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 18.553556
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 5.106527
| 0
| 6.923737
| 5.563451
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 0
| 5.749512
| 5.563451
| 0
| 6.066367
| 25.122838
| 0
| 5.106527
| 0
| 0
| 0
| 8.919259
| 0.923611
| 0.368056
| 7.252037
| 0
| 1.87037
| 0
| 0.142857
| 8
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1.70062
| 32.8438
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=CC=C1O
|
334
| 9.801944
| 9.801944
| 1.078796
| -1.914352
| 0.328782
| 134.091
| 128.043
| 134.032757
| 52
| 0
| 0.353428
| -0.477914
| 0.477914
| 0.353428
| 1.555556
| 2
| 2.111111
| 16.407858
| 10.569317
| 2.122569
| -2.024618
| 1.724925
| -2.427803
| 5.795133
| -0.147156
| 1.634374
| 3.632432
| 133.774438
| 7.439158
| 4.365624
| 4.365624
| 4.036581
| 2.006079
| 2.006079
| 1.249362
| 1.249362
| 0.512892
| 0.512892
| 0.196487
| 0.196487
| -1.3
| 60.471844
| 7.7
| 2.875981
| 3.297015
| 50.2704
| 21.263511
| 0
| 0
| 6.227901
| 0
| 12.00042
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 19.802129
| 12.00042
| 0
| 5.316789
| 5.733667
| 6.227901
| 0
| 0
| 0
| 0
| 11.050456
| 4.794537
| 0
| 0
| 28.441376
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 112.65
| 18.228321
| 9.589074
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 5.733667
| 10.213055
| 0
| 0
| 19.516435
| 17.733009
| 4.457778
| -1.547407
| -1.078796
| -1.914352
| 0
| 0
| 0.333333
| 9
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 6
| 2
| 0
| 0
| 0
| 0
| -1.9423
| 26.3617
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C(C(=O)O)(NC(=O)N)O
|
335
| 10.222963
| 10.222963
| 0.544861
| -1.449074
| 0.429203
| 134.131
| 124.051
| 134.057909
| 54
| 0
| 0.160469
| -0.393565
| 0.393565
| 0.160469
| 1.555556
| 2
| 2.111111
| 16.357589
| 10.141658
| 2.182456
| -2.101659
| 1.917175
| -2.342538
| 5.802133
| -0.131713
| 1.84345
| 3.716137
| 101.131117
| 7.439158
| 5.111696
| 5.111696
| 4.091423
| 2.567006
| 2.567006
| 1.80541
| 1.80541
| 0.968034
| 0.968034
| 0.370773
| 0.370773
| -0.45
| 75.581432
| 8.55
| 3.55159
| 2.549918
| 52.743243
| 15.319582
| 12.207933
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 6.606882
| 20.114119
| 5.783245
| 0
| 0
| 0
| 19.13167
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.917642
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 77.76
| 24.59806
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 10.222963
| 25.403287
| 0
| -0.544861
| 0
| -2.793981
| 0.545926
| 0
| 0.8
| 9
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 4
| 3
| 0
| 0
| 0
| 0
| -1.7105
| 29.7804
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(C(CO)O)O
|
336
| 10.261759
| 10.261759
| 0.06713
| -1.11287
| 0.610259
| 138.122
| 132.074
| 138.031694
| 52
| 0
| 0.338969
| -0.507053
| 0.507053
| 0.338969
| 1.3
| 1.9
| 2.3
| 16.36767
| 10.187505
| 2.0512
| -1.945616
| 2.138185
| -1.945909
| 5.900329
| 0.069352
| 1.878745
| 3.152941
| 254.783061
| 7.560478
| 5.112077
| 5.112077
| 4.715214
| 2.728688
| 2.728688
| 1.822302
| 1.822302
| 1.134458
| 1.134458
| 0.654489
| 0.654489
| -1.51
| 182.238219
| 6.607786
| 2.389633
| 1.074894
| 57.546335
| 10.213055
| 11.312963
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 12.132734
| 12.132734
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.18236
| 0
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 57.53
| 5.969305
| 4.794537
| 0
| 11.312963
| 0
| 0
| 12.132734
| 12.132734
| 0
| 0
| 10.213055
| 0
| 0
| 10.261759
| 17.305741
| -0.06713
| -1.311944
| 5.811574
| 0
| 0
| 0
| 0
| 10
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 1.0904
| 35.0661
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)O)O
|
337
| 9.845694
| 9.845694
| 0.04591
| -3.790702
| 0.418367
| 125.064
| 117
| 125.02418
| 44
| 0
| 0.32633
| -0.329832
| 0.329832
| 0.32633
| 1.571429
| 2
| 2
| 31.190889
| 10.820417
| 2.081518
| -1.96216
| 2.318733
| -2.038352
| 7.512902
| 0.373461
| 1.295836
| 3.364699
| 86.935697
| 5.914214
| 3.741453
| 4.63588
| 3.06066
| 1.80705
| 3.604654
| 1.176966
| 2.953548
| 0.420387
| 1.26116
| 0.168175
| 0.504524
| 0.11
| 18.141709
| 7.11
| 2.425724
| 6.11
| 41.495492
| 15.520491
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 6.16191
| 14.351871
| 7.595762
| 0
| 0
| 5.733667
| 0
| 12.706666
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 22.49349
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 83.55
| 7.595762
| 4.565048
| 0
| 12.706666
| 0
| 0
| 0
| 0
| 0
| 0
| 15.520491
| 9.845694
| 0
| 16.0975
| 0
| 4.822431
| 0
| 0
| -0.215278
| 0.04591
| -3.790702
| 1
| 7
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 2
| 0
| 0
| 0
| 0
| -0.8772
| 25.9655
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CP(=O)(O)O)N
|
338
| 8.956296
| 8.956296
| 0.030093
| -0.060185
| 0.513122
| 124.139
| 116.075
| 124.052429
| 48
| 0
| 0.159877
| -0.504253
| 0.504253
| 0.159877
| 1.222222
| 1.888889
| 2.333333
| 16.303288
| 10.193942
| 1.975177
| -1.973588
| 2.260954
| -1.720705
| 5.42615
| 0.400901
| 1.828959
| 3.247835
| 197.906178
| 6.853371
| 5.126478
| 5.126478
| 4.215214
| 2.691231
| 2.691231
| 1.942643
| 1.942643
| 1.216461
| 1.216461
| 0.643477
| 0.643477
| -1.18
| 109.737515
| 5.947877
| 1.973221
| 0.964056
| 53.384813
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 18.553556
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 6.923737
| 5.563451
| 18.199101
| 0
| 0
| 0
| 40.46
| 0
| 0
| 0
| 11.499024
| 5.563451
| 0
| 6.066367
| 19.056471
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 17.806389
| 0.689815
| -0.090278
| 4.86287
| 0
| 1.731204
| 0
| 0.142857
| 9
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1.40622
| 34.5086
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=CC=C1)O)O
|
339
| 11.908252
| 11.908252
| 0.39128
| -1.432851
| 0.275781
| 322.225
| 312.145
| 322.032482
| 120
| 0
| 0.343441
| -0.504144
| 0.504144
| 0.343441
| 0.73913
| 1.217391
| 1.73913
| 16.542653
| 10.14269
| 2.197316
| -2.095153
| 2.383755
| -2.090931
| 5.939323
| 0.068508
| 2.478327
| 2.390996
| 787.13062
| 17.309037
| 11.217428
| 11.217428
| 10.701285
| 5.967538
| 5.967538
| 4.399892
| 4.399892
| 2.809819
| 2.809819
| 1.675248
| 1.675248
| -3.62
| 93,621.283688
| 15.762911
| 5.638183
| 3.02441
| 127.420373
| 35.376027
| 0
| 28.747559
| 5.749512
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 0
| 11.126903
| 44.965102
| 11.938611
| 0
| 0
| 0
| 0
| 0
| 35.392371
| 0
| 34.497071
| 4.736863
| 0
| 34.497071
| 0
| 42.577775
| 0
| 0
| 20.715977
| 24.265468
| 0
| 0
| 0
| 164.75
| 57.562585
| 35.121711
| 0
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 0
| 9.84339
| 4.736618
| 0
| 22.780362
| 55.709167
| -0.836187
| -7.355541
| 3.132246
| 0
| 0
| 0
| 0
| 23
| 6
| 9
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 6
| 9
| 3
| 0
| 0
| 0
| 2
| 1.132
| 73.1258
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 5
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
|
340
| 8.813056
| 8.813056
| 0.337963
| 0.337963
| 0.535935
| 108.14
| 100.076
| 108.057515
| 42
| 0
| 0.11534
| -0.507957
| 0.507957
| 0.11534
| 1.375
| 2.125
| 2.5
| 16.254657
| 10.224553
| 1.826185
| -1.89429
| 2.078239
| -1.664622
| 5.250715
| 0.474665
| 1.642371
| 3.07766
| 164.246629
| 5.983128
| 4.756615
| 4.756615
| 3.787694
| 2.544974
| 2.544974
| 1.839003
| 1.839003
| 1.001656
| 1.001656
| 0.62797
| 0.62797
| -0.98
| 64.052487
| 5.16245
| 1.864622
| 0.997109
| 48.590579
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 24.619923
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 5.106527
| 0
| 6.923737
| 5.563451
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 0
| 5.749512
| 5.563451
| 0
| 12.132734
| 19.056471
| 0
| 5.106527
| 0
| 0
| 0
| 8.813056
| 1.087963
| 0.337963
| 7.150185
| 0
| 1.944167
| 0
| 0.142857
| 8
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1.70062
| 32.8438
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=CC=C1)O
|
341
| 11.010353
| 11.010353
| 1.324784
| -4.318503
| 0.289895
| 242.12
| 231.032
| 242.019154
| 88
| 0
| 0.472603
| -0.387497
| 0.472603
| 0.387497
| 0.8
| 1.133333
| 1.466667
| 31.204719
| 9.849679
| 2.580825
| -2.375968
| 2.551982
| -2.620313
| 7.472453
| -0.191711
| 2.480401
| 2.270003
| 281.50702
| 11.378315
| 7.372128
| 8.266555
| 6.833004
| 4.251923
| 5.747368
| 3.570975
| 4.929724
| 2.556584
| 3.576276
| 1.758535
| 2.912819
| -0.05
| 2,281.9693
| 11.435844
| 3.474074
| 1.728345
| 84.300169
| 25.319521
| 36.623798
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 38.932064
| 7.822697
| 0
| 0
| 0
| 36.623798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 61.94332
| 13.612543
| 0
| 0
| 0
| 0
| 0
| 0
| 136.68
| 44.446495
| 24.991158
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 4.893412
| 19.93415
| 0
| 8.958981
| 37.353968
| 0
| 0
| 0
| -9.12304
| 0
| -4.318503
| 1
| 15
| 5
| 8
| 1
| 1
| 2
| 0
| 0
| 0
| 7
| 5
| 9
| 0
| 1
| 1
| 2
| 2
| -2.672
| 43.5985
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1(C(C(C2C(C1O)OP(=O)(O2)O)O)O)O
|
342
| 10.610417
| 10.610417
| 0.405694
| -1.758102
| 0.34358
| 160.125
| 152.061
| 160.037173
| 62
| 0
| 0.229093
| -0.389833
| 0.389833
| 0.229093
| 1.181818
| 1.727273
| 2.272727
| 16.367369
| 9.90004
| 2.400416
| -2.249998
| 2.127445
| -2.508182
| 6.393046
| -0.157519
| 1.971898
| 2.784894
| 199.149324
| 8.593858
| 5.597295
| 5.597295
| 5.036581
| 3.149988
| 3.149988
| 2.494329
| 2.494329
| 1.655704
| 1.655704
| 0.941745
| 0.941745
| -0.78
| 256.346785
| 8.317847
| 2.689337
| 1.301064
| 62.263876
| 15.319582
| 12.207933
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 6.103966
| 24.908657
| 11.56649
| 0
| 0
| 0
| 24.732721
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.197971
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 94.83
| 36.299211
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 21.190231
| 26.52125
| 0
| -1.86287
| 0
| -5.015278
| 0
| 0
| 0.666667
| 11
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 3
| 5
| 0
| 1
| 0
| 1
| 1
| -2.389
| 32.6514
| 0
| 3
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C(=O)C1=O)O)O)O
|
343
| 10.396343
| 10.396343
| 0.463056
| -1.525648
| 0.532833
| 188.135
| 180.071
| 188.032088
| 72
| 0
| 0.332194
| -0.480983
| 0.480983
| 0.332194
| 1
| 1.461538
| 1.692308
| 16.377541
| 10.073304
| 2.18194
| -2.00264
| 2.087605
| -2.123502
| 6.005864
| -0.139748
| 1.974014
| 5.000169
| 287.357893
| 10.593858
| 6.773492
| 6.773492
| 5.857948
| 3.2403
| 3.2403
| 2.284374
| 2.284374
| 1.359624
| 1.359624
| 0.648899
| 0.648899
| -1.85
| 416.516875
| 11.15
| 4.244195
| 3.367196
| 73.106568
| 15.319582
| 0
| 0
| 0
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 0
| 0
| 6.923737
| 5.573105
| 11.993926
| 29.703194
| 17.907916
| 0
| 0
| 0
| 13.344559
| 0
| 11.146209
| 0
| 0
| 0
| 0
| 0
| 0
| 33.227498
| 14.383612
| 0
| 13.344559
| 11.146209
| 0
| 0
| 0
| 111.9
| 35.474947
| 14.383612
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 30.859659
| 25.129971
| -1.074167
| -4.334306
| 0
| -0.798148
| 1.050324
| 0
| 0.285714
| 13
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 0
| -0.0532
| 40.2244
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=C(CC(=O)O)C(=O)O)C(=O)O
|
344
| 9.746066
| 9.746066
| 0.056623
| -1.47869
| 0.457391
| 272.253
| 256.125
| 272.089603
| 106
| 0
| 0.228721
| -0.507962
| 0.507962
| 0.228721
| 1
| 1.631579
| 2.210526
| 16.705322
| 9.992692
| 2.441567
| -2.390453
| 2.246435
| -2.595665
| 5.297905
| -0.277059
| 2.415824
| 2.080328
| 405.043855
| 13.991199
| 9.955824
| 9.955824
| 9.024076
| 5.788611
| 5.788611
| 4.309029
| 4.309029
| 2.937407
| 2.937407
| 1.823559
| 1.823559
| -1.38
| 19,133.325852
| 14.038108
| 5.722384
| 2.963955
| 108.813484
| 35.006363
| 35.914889
| 0
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 0
| 6.606882
| 35.006363
| 0
| 0
| 0
| 0
| 30.705892
| 6.606882
| 24.265468
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 62.845411
| 4.736863
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 119.61
| 37.312774
| 15.319582
| 0
| 5.749512
| 5.749512
| 0
| 24.265468
| 0
| 0
| 0
| 19.686781
| 10.477797
| 0
| 0
| 47.06824
| 0
| 0.36415
| 5.686752
| -6.583432
| -0.513507
| 0
| 0.5
| 19
| 5
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 5
| 7
| 3
| 0
| 1
| 1
| 2
| -1.4291
| 62.502
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
|
345
| 9.817973
| 9.817973
| 0.160832
| -1.4797
| 0.449993
| 286.28
| 268.136
| 286.105253
| 112
| 0
| 0.228721
| -0.461975
| 0.461975
| 0.228721
| 1.05
| 1.8
| 2.45
| 16.705324
| 9.992456
| 2.441771
| -2.390853
| 2.242407
| -2.595722
| 5.278076
| -0.277067
| 2.477508
| 2.10455
| 436.482778
| 14.698306
| 10.662931
| 10.662931
| 9.562081
| 6.234785
| 6.234785
| 4.620647
| 4.620647
| 3.181707
| 3.181707
| 2.016005
| 2.016005
| -1.22
| 33,057.386878
| 15.174225
| 6.487109
| 3.088748
| 115.178426
| 35.006363
| 30.165377
| 0
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 0
| 13.213764
| 35.006363
| 0
| 0
| 0
| 0
| 37.312774
| 6.606882
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 62.845411
| 11.343745
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 119.61
| 37.312774
| 15.319582
| 0
| 6.606882
| 11.312963
| 0
| 0
| 24.265468
| 0
| 0
| 19.686781
| 10.60857
| 0
| 0
| 47.193729
| 0.617676
| 0.334148
| 6.507039
| -6.587916
| -0.673246
| 0
| 0.538462
| 20
| 5
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 5
| 7
| 4
| 0
| 1
| 1
| 2
| -1.6424
| 66.76
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)CO
|
346
| 10.699111
| 10.699111
| 0.008483
| -4.789493
| 0.350153
| 352.232
| 335.096
| 352.055933
| 130
| 0
| 0.469171
| -0.507962
| 0.507962
| 0.469171
| 1.043478
| 1.652174
| 2.217391
| 31.204462
| 9.992627
| 2.452037
| -2.395438
| 2.367116
| -2.597065
| 7.458299
| -0.276245
| 2.476438
| 2.058532
| 557.464761
| 17.198306
| 11.666748
| 12.561175
| 10.670522
| 6.526207
| 8.056503
| 4.912798
| 6.152151
| 3.164439
| 3.649859
| 1.980958
| 2.322073
| -1.23
| 90,112.613324
| 18.113625
| 7.118487
| 4.868256
| 130.270874
| 39.686659
| 35.914889
| 0
| 6.290027
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 24.265468
| 0
| 6.606882
| 48.775454
| 7.822697
| 0
| 0
| 0
| 30.705892
| 6.606882
| 24.265468
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 7.822697
| 67.525707
| 13.825658
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 166.14
| 45.135471
| 24.991158
| 0
| 11.499024
| 0
| 0
| 24.265468
| 0
| 0
| 4.523747
| 19.260549
| 25.433823
| 0
| 17.32886
| 38.603228
| 0
| 0.19068
| 5.405111
| -7.649057
| -0.717597
| -4.789493
| 0.5
| 23
| 6
| 10
| 0
| 1
| 1
| 1
| 0
| 1
| 8
| 6
| 11
| 5
| 0
| 1
| 1
| 2
| -1.3121
| 73.4123
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
|
347
| 10.853704
| 10.853704
| 0.58662
| -1.733519
| 0.340375
| 178.14
| 168.06
| 178.047738
| 70
| 0
| 0.197093
| -0.393553
| 0.393553
| 0.197093
| 1.25
| 1.833333
| 2.333333
| 16.636781
| 10.014826
| 2.416395
| -2.315736
| 2.14762
| -2.55364
| 5.880579
| -0.238182
| 2.075422
| 2.702431
| 180.877124
| 9.300965
| 6.121859
| 6.121859
| 5.574586
| 3.418618
| 3.418618
| 2.539715
| 2.539715
| 1.699438
| 1.699438
| 0.969499
| 0.969499
| -0.53
| 454.517504
| 9.557184
| 3.461461
| 1.473848
| 68.010133
| 25.162973
| 12.207933
| 18.177238
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 29.95751
| 5.783245
| 0
| 0
| 0
| 24.601926
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.418162
| 9.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 107.22
| 36.992053
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 20.42611
| 4.515093
| 0
| 10.853704
| 35.289167
| 0
| -0.937222
| 0
| -6.13412
| -0.58662
| 0
| 0.833333
| 12
| 4
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 4
| 6
| 1
| 0
| 1
| 1
| 1
| -3.0132
| 34.9862
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(=O)C(C(O1)O)O)O)O
|
348
| 11.621517
| 11.621517
| 0.151768
| -4.814489
| 0.214045
| 343.338
| 321.162
| 343.08546
| 124
| 0
| 0.469428
| -0.479643
| 0.479643
| 0.469428
| 1.238095
| 1.809524
| 2.285714
| 32.116869
| 10.115343
| 2.314997
| -2.214071
| 2.376248
| -2.478401
| 7.797385
| -0.144073
| 2.326526
| 4.277623
| 386.768034
| 16.466255
| 11.766402
| 13.555257
| 9.669721
| 6.540521
| 8.703273
| 4.572347
| 6.211533
| 2.667492
| 3.590883
| 1.653849
| 2.432356
| -0.6
| 17,928.205722
| 20.4
| 10.18052
| 10.726759
| 128.462502
| 20.210139
| 0
| 6.041841
| 5.90718
| 0
| 13.792002
| 9.318284
| 9.359585
| 12.628789
| 0
| 12.841643
| 25.518234
| 6.420822
| 6.103966
| 33.57122
| 32.327971
| 0
| 5.316789
| 0
| 51.173653
| 5.752854
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 20.451486
| 44.668496
| 18.67787
| 0
| 39.027845
| 0
| 0
| 0
| 0
| 133.16
| 31.844989
| 14.154123
| 0
| 6.420822
| 6.420822
| 25.015318
| 6.923737
| 0
| 0
| 22.469325
| 14.893351
| 14.969468
| 4.065303
| 39.950203
| 11.182591
| 0
| -1.126254
| -1.511512
| 2.14099
| 1.171478
| -4.814489
| 0.818182
| 21
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 10
| 11
| 0
| 0
| 0
| 0
| 0.9339
| 79.0956
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
|
349
| 11.815077
| 11.815077
| 0.072086
| -4.871968
| 0.091652
| 483.523
| 457.315
| 483.045646
| 166
| 0
| 0.469428
| -0.479643
| 0.479643
| 0.469428
| 1.107143
| 1.678571
| 2.214286
| 33.114616
| 10.115341
| 2.31538
| -2.214122
| 2.376633
| -2.478401
| 8.76314
| -0.144075
| 2.507901
| 3.901908
| 638.475622
| 21.794682
| 15.221857
| 18.565774
| 12.816168
| 8.272893
| 13.900388
| 5.77873
| 11.244894
| 3.245003
| 7.323415
| 1.960214
| 5.860464
| -0.34
| 378,113.767791
| 27.66
| 13.804185
| 16.599633
| 171.312138
| 20.210139
| 0
| 6.041841
| 5.90718
| 10.118127
| 13.792002
| 13.871034
| 9.359585
| 8.417797
| 0
| 34.429439
| 19.76538
| 17.926529
| 11.85682
| 46.541767
| 51.405105
| 0
| 5.316789
| 0
| 51.173653
| 17.258561
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 29.410493
| 69.144751
| 28.795997
| 0
| 39.027845
| 0
| 0
| 0
| 0
| 187.53
| 41.963116
| 22.57192
| 0
| 12.173675
| 12.173675
| 31.939056
| 21.587796
| 0
| 0
| 9.840536
| 19.4461
| 44.691249
| 0
| 40.401515
| 11.257402
| 0
| -1.198824
| -1.572884
| 1.609274
| 1.142671
| -5.941513
| 0.846154
| 28
| 5
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 5
| 15
| 16
| 0
| 0
| 0
| 0
| 1.2733
| 106.5742
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CC(C(C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
|
350
| 12.785012
| 12.785012
| 0.007654
| -1.478167
| 0.084867
| 626.58
| 592.308
| 626.229619
| 242
| 0
| 0.329227
| -0.481229
| 0.481229
| 0.329227
| 0.795455
| 1.272727
| 1.772727
| 16.592566
| 10.09264
| 2.349978
| -2.307499
| 2.357278
| -2.443422
| 5.840732
| -0.16555
| 2.948146
| 2.342495
| 1,305.981986
| 33.137099
| 23.426446
| 23.426446
| 20.581203
| 13.044708
| 13.044708
| 9.516892
| 9.516892
| 5.91802
| 5.91802
| 3.546005
| 3.546005
| -5.08
| 1,406,311,133.67591
| 35.117891
| 15.953719
| 10.637081
| 248.625864
| 63.098418
| 29.916875
| 11.921829
| 5.948339
| 5.879988
| 35.815832
| 23.972686
| 4.794537
| 9.967957
| 0
| 0
| 26.186202
| 25.46242
| 5.697039
| 58.297394
| 53.26942
| 0
| 9.967957
| 17.201002
| 75.782122
| 16.367245
| 11.896994
| 0
| 5.879988
| 38.30511
| 17.453588
| 5.879988
| 0
| 91.436826
| 38.240949
| 0
| 45.448667
| 11.896994
| 0
| 0
| 0
| 344.72
| 91.29174
| 28.767223
| 0
| 42.413093
| 0
| 0
| 13.123692
| 0
| 0
| 20.601534
| 52.464841
| 16.069076
| 0
| 78.278287
| 32.128864
| 22.81085
| -7.476266
| -4.052259
| -3.58044
| 1.321885
| 0
| 0.5
| 44
| 13
| 20
| 0
| 1
| 1
| 0
| 1
| 1
| 17
| 9
| 20
| 17
| 0
| 0
| 0
| 2
| -1.9372
| 147.3774
| 3
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 3
| 3
| 6
| 3
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C1=CNC2=C(N1)C(=NC(=N2)N)OC(=O)C(CCC(=O)O)N)OC(=O)C(CCC(=O)O)N)OC(=O)C(CCC(=O)O)N
|
351
| 12.900941
| 12.900941
| 0.020004
| -1.464278
| 0.086018
| 640.607
| 604.319
| 640.245269
| 248
| 0
| 0.329227
| -0.481229
| 0.481229
| 0.329227
| 0.822222
| 1.288889
| 1.777778
| 16.592749
| 10.079555
| 2.375799
| -2.356461
| 2.396262
| -2.461398
| 5.847037
| -0.165727
| 2.95242
| 2.418869
| 1,339.116596
| 34.007343
| 24.37366
| 24.37366
| 21.008723
| 13.439135
| 13.439135
| 9.89404
| 9.89404
| 6.324964
| 6.324964
| 3.869174
| 3.869174
| -5.08
| 2,070,336,156.549665
| 36.113115
| 16.120704
| 10.547724
| 255.200777
| 62.681539
| 29.916875
| 11.921829
| 5.948339
| 5.879988
| 35.815832
| 23.972686
| 4.794537
| 9.967957
| 0
| 0
| 26.186202
| 32.510092
| 5.697039
| 58.297394
| 53.26942
| 0
| 9.967957
| 17.201002
| 75.782122
| 22.998038
| 11.896994
| 0
| 5.879988
| 37.888231
| 17.453588
| 5.879988
| 0
| 98.484498
| 38.240949
| 0
| 45.448667
| 11.896994
| 0
| 0
| 0
| 335.93
| 91.29174
| 28.767223
| 0
| 42.413093
| 0
| 0
| 25.071274
| 0
| 0
| 15.284746
| 52.464841
| 16.313243
| 0
| 80.184053
| 29.489249
| 23.156894
| -7.359589
| -4.051904
| -3.495537
| 1.341885
| 1.421706
| 0.52
| 45
| 12
| 20
| 0
| 1
| 1
| 0
| 1
| 1
| 17
| 8
| 20
| 17
| 0
| 0
| 0
| 2
| -1.9129
| 152.1577
| 3
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 3
| 3
| 6
| 3
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C1=CNC2=C(N1C)C(=NC(=N2)N)OC(=O)C(CCC(=O)O)N)OC(=O)C(CCC(=O)O)N)OC(=O)C(CCC(=O)O)N
|
352
| 10.353728
| 10.353728
| 0.107739
| -1.540208
| 0.451584
| 172.136
| 164.072
| 172.037173
| 66
| 0
| 0.376068
| -0.481222
| 0.481222
| 0.376068
| 1.166667
| 1.75
| 2.166667
| 16.376398
| 10.239161
| 2.044236
| -1.858131
| 1.9034
| -2.078562
| 6.369629
| -0.146299
| 1.966328
| 3.696899
| 227.951235
| 9.560478
| 6.188086
| 6.188086
| 5.536581
| 3.193396
| 3.193396
| 2.004186
| 2.004186
| 1.004881
| 1.004881
| 0.468469
| 0.468469
| -1.65
| 312.646102
| 10.35
| 5.060493
| 5.15986
| 68.312334
| 10.213055
| 0
| 0
| 0
| 5.783245
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 6.07602
| 12.496842
| 6.420822
| 0
| 24.596666
| 17.721856
| 0
| 0
| 0
| 12.841643
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 27.93491
| 14.383612
| 0
| 12.841643
| 12.15204
| 0
| 0
| 0
| 91.67
| 17.721856
| 14.383612
| 0
| 12.841643
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 30.206684
| 16.226159
| 0
| -3.565382
| 0
| 2.132539
| 0
| 0
| 0.285714
| 12
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 5
| 0
| 0
| 0
| 0
| 0.0611
| 38.6526
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C=CC(=O)C(=O)O
|
353
| 10.774575
| 10.774575
| 0.002834
| -1.499361
| 0.499522
| 166.132
| 160.084
| 166.026609
| 62
| 0
| 0.376732
| -0.507966
| 0.507966
| 0.376732
| 1.083333
| 1.583333
| 2
| 16.375632
| 10.127977
| 2.127442
| -1.942588
| 2.092726
| -2.115597
| 6.393551
| -0.131362
| 2.042911
| 2.975135
| 312.334675
| 9.137828
| 6.020325
| 6.020325
| 5.609061
| 3.176829
| 3.176829
| 2.181151
| 2.181151
| 1.323736
| 1.323736
| 0.73628
| 0.73628
| -1.84
| 473.955341
| 8.258425
| 3.04193
| 1.601893
| 68.072799
| 10.213055
| 5.749512
| 0
| 0
| 5.783245
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 24.265468
| 5.563451
| 0
| 19.802129
| 11.75255
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 21.965605
| 4.794537
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 74.6
| 11.75255
| 9.589074
| 0
| 11.312963
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 20.947192
| 17.111023
| 0.055833
| -2.479048
| 5.031667
| 0
| 0
| 0
| 0
| 12
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 0.6595
| 40.0731
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)C(=O)O)O
|
354
| 2.255899
| 2.255899
| 1.364796
| 1.364796
| 0.480611
| 114.232
| 96.088
| 114.140851
| 50
| 0
| -0.053316
| -0.065382
| 0.065382
| 0.053316
| 0.625
| 1
| 1.25
| 13.894659
| 10.132494
| 1.829101
| -1.933065
| 2.027759
| -1.734406
| 4.386659
| 0.624494
| 1.808812
| 2.53006
| 25.01955
| 6.242641
| 6.242641
| 6.242641
| 3.914214
| 3.914214
| 3.914214
| 2.414214
| 2.414214
| 1.457107
| 1.457107
| 0.853553
| 0.853553
| 0
| 61.499612
| 8
| 7
| 6
| 53.293846
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.372404
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.372404
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.372404
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.52493
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.488203
| 4.511797
| 0
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 3.3668
| 39.05
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCCCC
|
355
| 5.707562
| 5.707562
| 0.315586
| -0.315586
| 0.545719
| 217.91
| 213.878
| 215.906711
| 56
| 0
| 0.088411
| -0.112233
| 0.112233
| 0.088411
| 0.9
| 1.2
| 1.5
| 35.500873
| 10.173358
| 2.174602
| -2.129923
| 2.292719
| -2.071735
| 6.427162
| 1.189807
| 1.841127
| 2.812911
| 171.924497
| 7.723615
| 4.821259
| 7.844975
| 4.609061
| 2.635767
| 4.264568
| 1.90663
| 3.71989
| 1.137998
| 2.805732
| 0.622647
| 1.546533
| 0.64
| 156.495801
| 8.733985
| 3.357549
| 1.821352
| 79.391989
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 23.20188
| 12.15204
| 10.064573
| 10.754176
| 0
| 46.40376
| 0
| 0
| 0
| 10.754176
| 0
| 22.216613
| 0
| 0
| 0
| 0
| 0
| 46.40376
| 10.754176
| 0
| 0
| 0
| 22.216613
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.754176
| 10.064573
| 0
| 0
| 12.15204
| 0
| 0
| 46.40376
| 0
| 22.752654
| 0
| 0.435617
| 0
| 0
| 0
| 3.256173
| 0
| 0
| 0.333333
| 10
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 3.4602
| 47.154
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(C=C(C1Cl)Cl)Cl)Cl
|
356
| 10.603056
| 10.603056
| 0.145139
| -1.091991
| 0.535162
| 145.158
| 134.07
| 145.073893
| 58
| 0
| 0.310369
| -0.480908
| 0.480908
| 0.310369
| 1.6
| 2.1
| 2.4
| 16.365957
| 10.123537
| 2.083051
| -1.995203
| 1.92209
| -2.205007
| 5.943632
| -0.139755
| 1.577634
| 3.543995
| 141.928355
| 8.146264
| 5.832624
| 5.832624
| 4.519745
| 3.011447
| 3.011447
| 2.290598
| 2.290598
| 0.898041
| 0.898041
| 0.599956
| 0.599956
| -0.9
| 88.34748
| 9.1
| 4.002755
| 5.240845
| 59.02113
| 10.840195
| 12.204067
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 6.923737
| 12.462662
| 0
| 14.695602
| 11.75255
| 0
| 0
| 5.733667
| 25.807221
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.900918
| 9.589074
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 80.39
| 12.390127
| 9.589074
| 0
| 18.245907
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 10.840195
| 0
| 0
| 20.532617
| 8.135134
| 5.255274
| -1.40912
| -0.243657
| -0.27
| 1.666419
| 0
| 0.666667
| 10
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| -0.2325
| 35.5262
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC(=O)CC(=O)O)N
|
357
| 8.673889
| 8.673889
| 0.145833
| -0.145833
| 0.481545
| 126.111
| 120.063
| 126.031694
| 48
| 0
| 0.122453
| -0.50768
| 0.50768
| 0.122453
| 0.666667
| 0.888889
| 1.111111
| 16.277574
| 10.28928
| 1.935029
| -1.936098
| 2.233544
| -1.655166
| 5.3877
| 0.427793
| 1.588091
| 3.16567
| 169.065178
| 6.853371
| 4.573692
| 4.573692
| 4.181541
| 2.402871
| 2.402871
| 1.707609
| 1.707609
| 0.887298
| 0.887298
| 0.579547
| 0.579547
| -1.38
| 85.756938
| 5.751234
| 1.85388
| 1.252832
| 51.814104
| 15.319582
| 17.248535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 0
| 15.319582
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 15.319582
| 0
| 0
| 0
| 18.199101
| 0
| 0
| 0
| 60.69
| 0
| 0
| 0
| 17.248535
| 0
| 18.199101
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 0
| 26.021667
| 0
| -0.4375
| 3.415833
| 0
| 0
| 0
| 0
| 9
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0.8034
| 31.4364
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C=C1O)O)O
|
358
| 12.066337
| 12.066337
| 0.017665
| -4.555608
| 0.177822
| 426.443
| 391.163
| 426.201869
| 166
| 0
| 0.474123
| -0.393567
| 0.474123
| 0.393567
| 1.214286
| 1.892857
| 2.5
| 31.204696
| 9.995067
| 2.462726
| -2.391344
| 2.46274
| -2.584689
| 7.469525
| -0.280747
| 2.646688
| 2.378521
| 525.185663
| 21.319626
| 16.807474
| 17.701901
| 13.107391
| 9.727341
| 11.222786
| 7.333246
| 8.739375
| 4.902154
| 5.885212
| 2.788855
| 3.622816
| -0.35
| 762,502.886223
| 25.686166
| 12.369211
| 8.568073
| 166.109248
| 30.056384
| 24.415866
| 6.290027
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 31.917421
| 38.52493
| 0
| 13.213764
| 43.668927
| 7.822697
| 0
| 0
| 5.917906
| 83.581212
| 13.213764
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 69.239177
| 18.349406
| 5.917906
| 52.87532
| 11.649125
| 0
| 0
| 0
| 145.91
| 45.135471
| 24.778042
| 0
| 6.606882
| 12.338728
| 25.683286
| 5.573105
| 0
| 6.923737
| 19.923495
| 18.890885
| 26.815119
| 0
| 9.816449
| 38.330791
| 1.36347
| 0.294067
| 0
| -1.16078
| 5.568715
| -4.555608
| 0.888889
| 28
| 5
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 8
| 5
| 10
| 12
| 0
| 1
| 1
| 1
| 1.4727
| 102.3095
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCC(=CCCCC(C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C
|
359
| 10.4875
| 10.4875
| 0.015046
| -0.678241
| 0.48795
| 128.127
| 120.063
| 128.047344
| 50
| 0
| 0.161111
| -0.512089
| 0.512089
| 0.161111
| 1.555556
| 2.222222
| 2.666667
| 16.281216
| 10.024152
| 2.163336
| -2.11431
| 2.118939
| -2.174242
| 5.907551
| -0.116852
| 1.588091
| 2.671297
| 159.685908
| 6.853371
| 4.87159
| 4.87159
| 4.181541
| 2.786883
| 2.786883
| 2.16406
| 2.16406
| 1.209171
| 1.209171
| 0.849495
| 0.849495
| -0.83
| 85.756938
| 6.292399
| 2.187677
| 1.536009
| 52.618517
| 10.213055
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 18.917663
| 11.863131
| 15.007592
| 5.783245
| 0
| 0
| 0
| 18.94561
| 0
| 11.835185
| 0
| 0
| 0
| 0
| 0
| 0
| 22.100266
| 4.794537
| 0
| 12.841643
| 11.835185
| 0
| 0
| 0
| 57.53
| 6.103966
| 4.794537
| 0
| 24.384053
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 10.4875
| 17.558611
| 0
| -0.217593
| 0
| 0.838148
| 0
| 0
| 0.5
| 9
| 2
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 0.1521
| 30.9596
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(CC(=O)C=C1O)O
|
360
| 9.528611
| 9.528611
| 0.763981
| -0.772037
| 0.599527
| 162.188
| 152.108
| 162.06808
| 62
| 0
| 0.109028
| -0.385949
| 0.385949
| 0.109028
| 1.083333
| 1.833333
| 2.666667
| 16.327031
| 9.931724
| 2.204555
| -2.206086
| 2.266313
| -2.185248
| 5.575736
| 0.046993
| 2.121216
| 2.515555
| 317.369548
| 8.552042
| 6.513229
| 6.513229
| 5.787694
| 3.921098
| 3.921098
| 2.923464
| 2.923464
| 2.111109
| 2.111109
| 1.423499
| 1.423499
| -1.12
| 770.001585
| 7.525059
| 2.734249
| 1.053303
| 70.784205
| 10.213055
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.417508
| 11.126903
| 0
| 0
| 10.213055
| 6.07602
| 0
| 0
| 0
| 12.207933
| 0
| 41.468391
| 0
| 0
| 0
| 0
| 0
| 0
| 16.317021
| 0
| 0
| 17.230869
| 30.341488
| 0
| 6.07602
| 0
| 40.46
| 12.207933
| 10.213055
| 0
| 0
| 0
| 11.126903
| 0
| 6.07602
| 30.341488
| 0
| 0
| 0
| 0
| 0
| 18.816262
| 1.78037
| 0
| 7.509108
| 1.894259
| 0
| 0
| 0.2
| 12
| 2
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1.1077
| 46.4426
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(C(C=CC2=C1)O)O
|
361
| 9.048611
| 9.048611
| 0.138889
| 0.138889
| 0.399438
| 59.068
| 54.028
| 59.037114
| 24
| 0
| 0.133036
| -0.324303
| 0.324303
| 0.133036
| 2
| 2.25
| 2.25
| 16.12923
| 10.801518
| 1.507554
| -1.548068
| 1.178613
| -1.966086
| 5.507035
| -0.106239
| 1.370951
| 2.296835
| 20
| 3.414214
| 2.270056
| 2.270056
| 1.914214
| 1.052199
| 1.052199
| 0.402369
| 0.402369
| 0.096225
| 0.096225
| 0
| 0
| -0.37
| 6.854753
| 3.63
| 2.63
| 1.63
| 24.605606
| 10.528205
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 4.794537
| 6.286161
| 0
| 0
| 5.733667
| 0
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 12.830917
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 43.09
| 0
| 0
| 0
| 6.544756
| 6.286161
| 0
| 0
| 0
| 0
| 5.733667
| 4.794537
| 0
| 0
| 9.048611
| 0
| 4.659722
| 0
| 0
| 0.652778
| 0.138889
| 0
| 0.5
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| -0.856
| 15.1184
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C=O)N
|
362
| 9.725324
| 9.725324
| 0.00463
| -1.053241
| 0.391559
| 104.109
| 96.045
| 104.058577
| 42
| 0
| 0.321291
| -0.48005
| 0.48005
| 0.321291
| 1.857143
| 2.285714
| 2.285714
| 16.367614
| 10.327755
| 2.05426
| -1.967954
| 1.68097
| -2.36841
| 5.727635
| -0.137745
| 1.645711
| 3.343417
| 73.335159
| 5.861807
| 3.794619
| 3.794619
| 3.180739
| 1.866236
| 1.866236
| 1.180433
| 1.180433
| 0.571131
| 0.571131
| 0.100817
| 0.100817
| -0.61
| 27.977093
| 6.39
| 2.543994
| 2.132115
| 41.104673
| 16.573862
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 6.041841
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.66243
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 89.34
| 12.011146
| 4.794537
| 0
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 16.573862
| 0
| 0
| 9.725324
| 7.976991
| 9.758333
| -1.053241
| -0.902778
| 0
| -0.00463
| 0
| 0.666667
| 7
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 0
| -1.643
| 24.6656
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)N
|
363
| 12.738427
| 12.738427
| 0.032263
| -5.576318
| 0.027022
| 1,029.978
| 963.45
| 1,029.344875
| 380
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 0.910448
| 1.567164
| 2.253731
| 32.166581
| 9.868617
| 2.500681
| -2.295615
| 2.609351
| -2.461773
| 8.131716
| -0.136587
| 3.813564
| 1.30931
| 2,090.918759
| 49.676941
| 37.868882
| 41.36866
| 31.555098
| 21.900849
| 27.407634
| 16.270522
| 21.658578
| 10.096366
| 14.130426
| 6.447984
| 9.997471
| -2.96
| 85,383,606,842,013.19
| 58.353862
| 28.642213
| 21.699242
| 393.24339
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 88.941285
| 38.52493
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 134.885659
| 37.789798
| 36.958721
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 110.469794
| 36.958721
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 12.173675
| 80.350198
| 33.109939
| 0
| 0
| 65.647709
| 19.518025
| 62.411301
| 1.142116
| 88.328113
| 26.635701
| 4.281463
| -1.043116
| 0
| 14.56306
| 2.757594
| -16.409566
| 0.692308
| 67
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 33
| 0
| 1
| 1
| 3
| 4.4782
| 246.4561
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
CCCCCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
364
| 11.163346
| 11.163346
| 0.369213
| -0.41206
| 0.417187
| 218.208
| 208.128
| 218.057909
| 82
| 0
| 0.335962
| -0.426587
| 0.426587
| 0.335962
| 1.3125
| 2.0625
| 2.75
| 16.53515
| 10.129846
| 2.045801
| -2.032122
| 2.215816
| -2.018885
| 5.81758
| -0.13139
| 2.148125
| 2.613041
| 609.935137
| 11.706742
| 8.942394
| 8.942394
| 7.558551
| 4.790129
| 4.790129
| 3.500057
| 3.500057
| 2.184404
| 2.184404
| 1.534697
| 1.534697
| -2.1
| 3,836.552121
| 10.418896
| 3.808863
| 1.953869
| 91.4493
| 9.154014
| 11.332532
| 0
| 0
| 0
| 11.594892
| 4.794537
| 4.794537
| 0
| 0
| 0
| 24.619923
| 24.442696
| 0
| 13.948551
| 16.93855
| 0
| 0
| 0
| 13.847474
| 0
| 40.249043
| 0
| 5.749512
| 10.362449
| 0
| 5.749512
| 0
| 5.969305
| 4.794537
| 6.923737
| 12.487189
| 33.477156
| 0
| 10.969244
| 0
| 56.51
| 11.594892
| 9.589074
| 0
| 0
| 11.332532
| 10.949676
| 19.056471
| 12.132734
| 6.923737
| 0
| 9.154014
| 9.918933
| 0
| 21.93189
| 0.829169
| 0.841991
| -0.038796
| 6.376568
| 0
| 3.140246
| 0
| 0.166667
| 16
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 4
| 1
| 0
| 0
| 0
| 2
| 2.02672
| 58.53
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
|
365
| 10.964397
| 10.964397
| 0.123843
| -0.170741
| 0.664909
| 176.171
| 168.107
| 176.047344
| 66
| 0
| 0.281959
| -0.480691
| 0.480691
| 0.281959
| 1.307692
| 2.076923
| 2.846154
| 16.471733
| 10.063916
| 2.084842
| -2.060186
| 2.276301
| -1.979347
| 5.626644
| 0.327571
| 2.017804
| 2.863431
| 470.321354
| 9.422285
| 7.073111
| 7.073111
| 6.164704
| 3.901363
| 3.901363
| 2.925616
| 2.925616
| 1.932425
| 1.932425
| 1.31797
| 1.31797
| -1.77
| 970.56361
| 7.857386
| 2.622441
| 1.284035
| 74.593037
| 9.523678
| 5.760247
| 5.42879
| 0
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.619923
| 17.696186
| 0
| 9.523678
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 40.052247
| 0
| 17.270007
| 5.42879
| 0
| 5.946308
| 0
| 5.106527
| 0
| 6.923737
| 5.563451
| 33.477156
| 0
| 11.323699
| 0
| 50.44
| 0
| 4.794537
| 0
| 11.375098
| 5.760247
| 11.126903
| 18.199101
| 6.066367
| 6.923737
| 0
| 9.523678
| 4.978843
| 0
| 10.964397
| 9.133262
| 1.608704
| 0.250556
| 6.048317
| 0
| 1.849255
| 0
| 0.1
| 13
| 1
| 3
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 1.75862
| 48.0018
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C=CC(=O)C=C2OC(=C1)O
|
366
| 5.346642
| 5.346642
| 0.81
| 0.81
| 0.43859
| 159.277
| 138.109
| 159.173548
| 68
| 0
| -0.004845
| -0.330473
| 0.330473
| 0.004845
| 0.727273
| 1.181818
| 1.545455
| 14.840398
| 10.261207
| 1.866032
| -2.017296
| 1.847514
| -2.179013
| 4.492659
| 0.594821
| 2.033931
| 2.690916
| 58.35751
| 8.363961
| 7.311555
| 7.311555
| 5.414214
| 4.523603
| 4.523603
| 2.741564
| 2.741564
| 1.615355
| 1.615355
| 0.913675
| 0.913675
| -0.12
| 292.886063
| 10.88
| 9.88
| 9.88
| 69.523489
| 16.784124
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 51.862312
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 11.467335
| 25.683286
| 26.179026
| 0
| 0
| 0
| 16.784124
| 0
| 0
| 0
| 26.179026
| 0
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 64.07
| 0
| 0
| 0
| 0
| 0
| 39.020669
| 12.841643
| 0
| 0
| 5.316789
| 11.467335
| 0
| 0
| 0
| 3.343889
| 10.693283
| 0
| 0
| 4.644869
| 3.817959
| 0
| 1
| 11
| 5
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 8
| 0
| 0
| 0
| 0
| 0.0538
| 49.4465
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
C(CCNCCCCN)CN
|
367
| 12.330104
| 12.330104
| 0.032529
| -5.815017
| 0.116448
| 621.342
| 596.142
| 621.072068
| 226
| 0
| null | null | null | null | 1.125
| 1.8
| 2.45
| null | null | null | null | null | null | null | null | 3.377136
| 1.396948
| 1,354.805869
| 29.731322
| 19.637723
| 21.53215
| 18.509345
| 10.981176
| 14.187545
| 8.579563
| 11.837836
| 5.795036
| 8.68397
| 3.909062
| 6.32714
| -2.24
| 355,967,979.331892
| 30.712463
| 11.208741
| 6.158624
| 220.553481
| 0
| 0
| 0
| 0
| 0
| 220.371676
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 77.510836
| 39.074438
| 0
| 19.519035
| 0
| 55.245693
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 15.992915
| 126.432413
| 32.191437
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 351.95
| 89.374062
| 54.366994
| 0
| 17.112217
| 0
| 10.89442
| 0
| 0
| 0
| 33.046924
| 15.577058
| 36.846711
| 0
| 62.793189
| 59.095786
| 4.507166
| -2.109444
| 0
| -16.492718
| -1.005579
| -11.301778
| 0.625
| 40
| 12
| 22
| 0
| 2
| 2
| 0
| 2
| 2
| 19
| 11
| 24
| 9
| 0
| 2
| 2
| 4
| -5.2421
| 123.5018
| 1
| 5
| 5
| 1
| 0
| 4
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(O)(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N
|
368
| 10.312816
| 10.312816
| 0.289074
| -1.291111
| 0.459888
| 170.12
| 164.072
| 170.021523
| 64
| 0
| 0.335462
| -0.504144
| 0.504144
| 0.335462
| 1.083333
| 1.5
| 1.833333
| 16.366899
| 10.163775
| 2.111007
| -2.008538
| 2.34611
| -1.945389
| 5.888604
| 0.069559
| 1.986727
| 3.306535
| 307.563775
| 9.300965
| 5.851803
| 5.851803
| 5.519745
| 3.003252
| 3.003252
| 2.168257
| 2.168257
| 1.316632
| 1.316632
| 0.727664
| 0.727664
| -1.91
| 405.292308
| 8.189108
| 2.612657
| 1.242693
| 67.134802
| 20.42611
| 0
| 17.248535
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 0
| 5.563451
| 25.220647
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 17.696186
| 0
| 17.248535
| 0
| 0
| 17.248535
| 0
| 26.395415
| 0
| 0
| 10.357989
| 12.132734
| 0
| 0
| 0
| 97.99
| 23.217841
| 4.794537
| 0
| 5.563451
| 0
| 12.132734
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 10.312816
| 34.953296
| -0.289074
| -3.332963
| 1.689259
| 0
| 0
| 0
| 0
| 12
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 5
| 1
| 0
| 0
| 0
| 1
| 0.5016
| 38.3957
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C(=C1O)O)O)C(=O)O
|
369
| 9.466806
| 9.466806
| 1.412037
| -1.437593
| 0.402415
| 114.056
| 112.04
| 113.995309
| 42
| 0
| 0.381995
| -0.471617
| 0.471617
| 0.381995
| 1
| 1.25
| 1.375
| 16.369674
| 10.573642
| 1.856997
| -1.677603
| 1.569615
| -1.918235
| 5.959064
| -0.132101
| 1.613568
| 3.866639
| 152.212669
| 6.568914
| 3.710924
| 3.710924
| 3.625898
| 1.605462
| 1.605462
| 0.860305
| 0.860305
| 0.276365
| 0.276365
| 0.106933
| 0.106933
| -1.5
| 40.339204
| 6.5
| 2.636095
| 4.5
| 44.744814
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 11.840869
| 0
| 19.802129
| 11.938611
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.840869
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 11.840869
| 0
| 0
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 11.840869
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 18.933611
| 15.450833
| 0
| -0.051111
| 0
| 0
| 0
| 0
| 0
| 8
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| -0.841
| 23.0476
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(#CC(=O)O)C(=O)O
|
370
| 10.626667
| 10.626667
| 0.408657
| -1.485926
| 0.671518
| 184.103
| 180.071
| 184.000788
| 68
| 0
| 0.371477
| -0.477634
| 0.477634
| 0.371477
| 1.153846
| 1.769231
| 2.230769
| 16.431535
| 10.227483
| 2.117702
| -1.938278
| 2.006664
| -2.093583
| 5.909998
| 0.065593
| 2.025521
| 3.350193
| 379.986098
| 10.008072
| 6.182121
| 6.182121
| 6.002908
| 3.122535
| 3.122535
| 2.139671
| 2.139671
| 1.228235
| 1.228235
| 0.706035
| 0.706035
| -2.11
| 652.217654
| 8.981827
| 3.095651
| 1.923666
| 71.039138
| 14.630206
| 0
| 0
| 5.760247
| 0
| 17.564197
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 12.132734
| 5.563451
| 24.21928
| 11.938611
| 0
| 0
| 0
| 0
| 0
| 33.876557
| 0
| 0
| 5.625586
| 0
| 0
| 0
| 22.151665
| 0
| 0
| 20.912773
| 21.344422
| 0
| 0
| 0
| 104.81
| 28.887896
| 14.383612
| 0
| 0
| 6.066367
| 6.066367
| 0
| 0
| 0
| 4.417151
| 10.213055
| 4.211065
| 0
| 31.283548
| 16.831915
| -1.411157
| -3.555093
| 1.473056
| 0
| 0
| 0
| 0
| 13
| 2
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 6
| 2
| 0
| 0
| 0
| 1
| 0.0362
| 38.8966
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C(C=C(OC1=O)C(=O)O)C(=O)O
|
371
| 10.50739
| 10.50739
| 0.261019
| -1.838352
| 0.210944
| 202.118
| 196.07
| 202.011353
| 76
| 0
| 0.376108
| -0.481084
| 0.481084
| 0.376108
| 0.785714
| 1.285714
| 1.571429
| 16.462484
| 10.177561
| 2.129865
| -1.926935
| 1.996005
| -2.115187
| 6.379234
| -0.14636
| 2.011341
| 5.027156
| 331.947473
| 11.300965
| 6.6683
| 6.6683
| 6.341112
| 3.1615
| 3.1615
| 2.076772
| 2.076772
| 1.028934
| 1.028934
| 0.507199
| 0.507199
| -2.31
| 671.787998
| 11.69
| 4.651378
| 3.904419
| 77.211199
| 20.42611
| 0
| 0
| 0
| 11.72847
| 11.938611
| 4.794537
| 9.589074
| 0
| 0
| 0
| 0
| 12.15204
| 5.573105
| 34.809721
| 17.721856
| 0
| 0
| 0
| 0
| 0
| 23.67037
| 0
| 0
| 0
| 0
| 0
| 0
| 38.147965
| 14.383612
| 0
| 0
| 23.67037
| 0
| 0
| 0
| 132.13
| 29.240185
| 14.383612
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.830615
| 33.040479
| -0.835741
| -6.29952
| 0
| 0.5975
| 0
| 0
| 0
| 14
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 7
| 4
| 0
| 0
| 0
| 0
| -0.3915
| 41.7022
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=C(C=C(O)O)C(=O)O)C(=O)C(=O)O
|
372
| 10.506982
| 10.506982
| 0.276574
| -1.83876
| 0.389728
| 202.118
| 196.07
| 202.011353
| 76
| 0
| 0.376096
| -0.480983
| 0.480983
| 0.376096
| 0.928571
| 1.428571
| 1.714286
| 16.380059
| 10.128657
| 2.162828
| -1.952659
| 2.013865
| -2.138191
| 6.378758
| -0.146525
| 2.011341
| 4.820167
| 324.930012
| 11.300965
| 6.759091
| 6.759091
| 6.341112
| 3.271774
| 3.271774
| 2.214647
| 2.214647
| 1.132488
| 1.132488
| 0.571287
| 0.571287
| -2.18
| 671.787998
| 11.82
| 4.750659
| 3.999747
| 77.26809
| 15.319582
| 0
| 0
| 0
| 5.783245
| 17.907916
| 9.589074
| 9.589074
| 0
| 0
| 0
| 0
| 6.07602
| 11.993926
| 34.497731
| 23.691161
| 0
| 0
| 0
| 6.420822
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 39.010743
| 19.178149
| 0
| 6.420822
| 11.649125
| 0
| 0
| 0
| 128.97
| 35.685087
| 19.178149
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 40.93456
| 24.70972
| -0.773241
| -6.4059
| 0
| -0.631806
| 0
| 0
| 0.142857
| 14
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 5
| 0
| 0
| 0
| 0
| -0.8742
| 40.6144
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O
|
373
| 8.98824
| 8.98824
| 0.149127
| 0.149127
| 0.06969
| 767.324
| 676.604
| 766.699168
| 316
| 0
| 0.061444
| -0.392297
| 0.392297
| 0.061444
| 0.232143
| 0.375
| 0.517857
| 16.249526
| 10.022635
| 1.981094
| -2.042932
| 2.183447
| -1.840316
| 5.112712
| 0.34122
| 3.112806
| 4.258911
| 1,412.701274
| 41.97827
| 39.147309
| 39.147309
| 26.708524
| 22.517919
| 22.517919
| 17.355568
| 17.355568
| 10.81428
| 10.81428
| 6.681126
| 6.681126
| -2.9
| 309,668,391,112.5474
| 53.1
| 35.27738
| 35.509733
| 349.654726
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128.140371
| 211.501279
| 0
| 6.606882
| 5.106527
| 0
| 0
| 0
| 0
| 211.501279
| 6.606882
| 128.140371
| 0
| 0
| 0
| 0
| 0
| 0
| 11.713409
| 0
| 0
| 211.501279
| 128.140371
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 0
| 70.629038
| 119.091544
| 0
| 6.07602
| 143.845047
| 5.106527
| 0
| 0
| 0
| 8.98824
| 16.357319
| 0
| 0
| 49.259413
| 27.228361
| 0
| 0.6
| 56
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 31
| 0
| 0
| 0
| 0
| 18.2099
| 256.4268
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C)C
|
374
| 10.282723
| 10.282723
| 0.077083
| -1.08912
| 0.575622
| 146.142
| 136.062
| 146.057909
| 58
| 0
| 0.305485
| -0.481159
| 0.481159
| 0.305485
| 1.4
| 1.9
| 2.2
| 16.368527
| 10.131885
| 2.101356
| -2.021153
| 1.969969
| -2.152028
| 5.766978
| -0.138966
| 1.577634
| 3.530176
| 124.683243
| 8.146264
| 5.702488
| 5.702488
| 4.519745
| 2.913657
| 2.913657
| 2.157825
| 2.157825
| 0.933327
| 0.933327
| 0.605555
| 0.605555
| -0.9
| 88.34748
| 9.1
| 4.002755
| 5.240845
| 58.475473
| 10.213055
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 6.923737
| 6.420822
| 12.524788
| 19.802129
| 11.75255
| 0
| 0
| 0
| 25.869347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28.069571
| 9.589074
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 74.6
| 12.073272
| 9.589074
| 0
| 18.624888
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 20.202634
| 16.913817
| 0
| -1.289352
| 0
| -1.471019
| 1.310586
| 0
| 0.666667
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| -0.1989
| 33.5576
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)CC(CC(=O)O)O
|
375
| 12.357541
| 12.357541
| 0.166571
| -5.340093
| 0.098642
| 547.475
| 508.163
| 547.194749
| 206
| 0
| 0.483038
| -0.393567
| 0.483038
| 0.393567
| 1.142857
| 1.8
| 2.371429
| 31.270371
| 9.969337
| 2.488683
| -2.416159
| 2.610115
| -2.639153
| 7.607606
| -0.247401
| 2.742455
| 2.637475
| 794.066794
| 26.81119
| 20.479433
| 22.268287
| 16.208345
| 11.459664
| 14.450554
| 8.619166
| 11.615604
| 5.510841
| 8.144803
| 3.33753
| 5.502712
| -0.69
| 13,840,010.091414
| 32.339146
| 14.899595
| 11.933596
| 205.213672
| 35.160057
| 24.35374
| 6.290027
| 5.90718
| 0
| 15.645394
| 13.842032
| 9.130097
| 4.310631
| 0
| 31.917421
| 38.52493
| 6.923737
| 13.213764
| 57.126028
| 21.552574
| 0
| 5.316789
| 5.917906
| 90.442824
| 13.213764
| 11.649125
| 0
| 0
| 5.316789
| 0
| 0
| 15.645394
| 74.871116
| 32.019622
| 5.917906
| 59.799057
| 11.649125
| 0
| 0
| 0
| 201.31
| 58.803223
| 39.031039
| 0
| 12.524788
| 6.420822
| 32.607024
| 5.573105
| 0
| 6.923737
| 29.550914
| 13.784357
| 43.502165
| 0
| 31.246452
| 31.620453
| 1.314442
| -0.531214
| -1.550759
| -0.437543
| 6.156001
| -10.375554
| 0.85
| 35
| 6
| 13
| 0
| 1
| 1
| 0
| 0
| 0
| 10
| 6
| 15
| 15
| 0
| 1
| 1
| 1
| 1.7335
| 124.8177
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 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
| 1
| 0
|
CCC(=CCCCC(C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C
|
376
| 10.357802
| 10.357802
| 0.121358
| -4.596302
| 0.446469
| 219.089
| 213.041
| 218.993274
| 76
| 0
| 0.524296
| -0.404254
| 0.524296
| 0.404254
| 1.285714
| 1.785714
| 2.142857
| 31.204462
| 10.295015
| 2.157685
| -2.046702
| 2.371866
| -1.908766
| 7.462877
| -0.384449
| 2.016311
| 2.84149
| 381.813132
| 10.767585
| 6.731249
| 7.625676
| 6.382829
| 3.379395
| 4.909692
| 2.332875
| 3.496603
| 1.271866
| 1.720519
| 0.766026
| 1.162371
| -1.43
| 911.372575
| 10.649554
| 3.748517
| 3.13585
| 78.336002
| 4.523747
| 5.749512
| 0
| 0
| 5.687386
| 7.822697
| 19.901141
| 4.565048
| 0
| 0
| 0
| 12.132734
| 12.132734
| 4.923311
| 23.79893
| 13.510083
| 0
| 0
| 0
| 0
| 0
| 34.379787
| 0
| 5.749512
| 4.523747
| 5.687386
| 5.749512
| 7.822697
| 14.710134
| 4.565048
| 10.114318
| 0
| 24.265468
| 0
| 0
| 0
| 109.9
| 12.746008
| 14.679367
| 0
| 11.436898
| 0
| 24.265468
| 0
| 0
| 0
| 4.523747
| 9.786823
| 14.538278
| 0
| 26.394055
| 10.208649
| -0.17772
| -0.121358
| 4.393287
| 0
| 0
| -4.596302
| 0
| 14
| 2
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 8
| 3
| 0
| 0
| 0
| 1
| 1.0663
| 45.7685
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
|
377
| 10.031994
| 10.031994
| 0.337018
| -0.669909
| 0.581156
| 144.214
| 128.086
| 144.11503
| 60
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.2
| 1.8
| 2.3
| 16.36512
| 10.124243
| 1.942099
| -1.947288
| 2.036137
| -1.926893
| 5.660136
| -0.13665
| 1.870989
| 2.838589
| 89.258381
| 7.819991
| 6.598103
| 6.598103
| 4.770056
| 3.988391
| 3.988391
| 2.557952
| 2.557952
| 1.494196
| 1.494196
| 0.879779
| 0.879779
| -0.53
| 142.195161
| 9.47
| 6.588064
| 7.47
| 62.249602
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 32.607024
| 6.420822
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 45.448667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 45.448667
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 12.841643
| 19.262465
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 10.031994
| 8.270004
| 0
| -0.669909
| 0
| 5.884581
| 2.149996
| 0
| 0.875
| 10
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 0
| 0
| 0
| 0
| 2.4315
| 41.0118
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCCCC(=O)O
|
378
| 12.679871
| 12.679871
| 0.032507
| -5.565768
| 0.049613
| 893.74
| 843.34
| 893.219674
| 324
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1
| 1.684211
| 2.368421
| 32.166581
| 9.868617
| 2.500323
| -2.295615
| 2.609076
| -2.461773
| 8.131708
| -0.136586
| 3.67599
| 1.451296
| 1,817.276351
| 42.605873
| 31.31684
| 34.816618
| 26.555098
| 17.601189
| 23.107975
| 13.454001
| 18.842057
| 8.249286
| 12.283346
| 5.24011
| 8.789598
| -2.44
| 669,084,140,102.9451
| 48.92566
| 21.707605
| 15.923974
| 330.973175
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 58.216383
| 6.420822
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 96.36073
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 71.944864
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 12.173675
| 61.087733
| 13.847474
| 0
| 0
| 41.343629
| 19.518025
| 62.141139
| 1.134005
| 87.596448
| 26.479677
| 4.274702
| -1.032894
| 0
| -1.220324
| 2.673516
| -16.379602
| 0.724138
| 57
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 25
| 0
| 1
| 1
| 3
| 1.0252
| 200.4741
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
379
| 12.663718
| 12.663718
| 0.019822
| -5.589116
| 0.044316
| 895.668
| 851.316
| 895.162553
| 322
| 0
| 0.480708
| -0.392177
| 0.480708
| 0.392177
| 1.017544
| 1.684211
| 2.333333
| 32.166581
| 9.868617
| 2.500443
| -2.295616
| 2.609046
| -2.461779
| 8.131766
| -0.136633
| 3.638188
| 1.469003
| 1,899.257211
| 42.932146
| 30.421225
| 33.921003
| 26.304787
| 16.526455
| 22.033241
| 13.053874
| 18.44193
| 7.690205
| 11.686807
| 4.950349
| 8.5214
| -2.81
| 489,731,223,061.1739
| 48.558031
| 20.440126
| 15.38217
| 327.199047
| 55.997336
| 42.043131
| 22.808218
| 11.814359
| 0
| 23.468091
| 37.31649
| 28.64708
| 4.310631
| 0
| 25.609359
| 6.923737
| 43.519822
| 25.64505
| 90.385258
| 74.924598
| 0
| 30.152612
| 5.41499
| 76.78141
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 139.701107
| 55.492029
| 5.41499
| 46.261578
| 12.65464
| 0
| 11.163878
| 0
| 400.93
| 90.658938
| 67.766522
| 0
| 65.985094
| 0
| 28.983625
| 20.771212
| 0
| 0
| 34.419891
| 19.518025
| 61.983376
| 0.854328
| 98.304117
| 35.485763
| 4.200861
| -1.667564
| 0
| -8.546522
| 1.497899
| -16.445592
| 0.666667
| 57
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 21
| 10
| 30
| 23
| 0
| 1
| 1
| 3
| -1.6052
| 193.0199
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=O)CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
|
380
| 12.674464
| 12.674464
| 0.011885
| -5.581501
| 0.051332
| 887.648
| 847.328
| 887.136338
| 316
| 0
| 0.480708
| -0.507966
| 0.507966
| 0.480708
| 1.017544
| 1.684211
| 2.350877
| 32.166581
| 9.868617
| 2.500361
| -2.295615
| 2.60911
| -2.461773
| 8.136921
| -0.136567
| 3.67888
| 1.226366
| 2,053.242869
| 42.34636
| 29.830814
| 33.330592
| 26.48342
| 16.335503
| 21.842288
| 12.75211
| 18.055615
| 7.837945
| 11.843797
| 4.954759
| 8.476045
| -3.42
| 840,186,865,064.7997
| 46.27197
| 19.100234
| 13.29704
| 326.269908
| 55.997336
| 42.009398
| 17.692941
| 16.929636
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 24.265468
| 36.24163
| 19.541084
| 85.590721
| 69.141353
| 0
| 30.152612
| 5.41499
| 50.912063
| 37.789798
| 42.48356
| 0
| 5.749512
| 16.367245
| 5.817863
| 5.749512
| 35.229976
| 127.813896
| 45.902955
| 5.41499
| 36.854186
| 36.920108
| 0
| 11.163878
| 0
| 383.86
| 84.554972
| 62.971985
| 0
| 53.109718
| 5.563451
| 28.983625
| 38.112943
| 0
| 0
| 34.419891
| 19.518025
| 62.063854
| 0.947536
| 87.754349
| 35.363099
| 4.598948
| -1.27212
| 5.652385
| -7.01535
| 0.331369
| -16.424071
| 0.5
| 57
| 11
| 25
| 0
| 1
| 1
| 1
| 2
| 3
| 20
| 10
| 29
| 20
| 0
| 1
| 1
| 4
| -0.3159
| 194.5284
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
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)C4=CC=C(C=C4)O)O
|
381
| 12.974563
| 12.974563
| 0.013677
| -5.604463
| 0.055933
| 1,158.105
| 1,083.513
| 1,157.392219
| 430
| 0
| 0.480708
| -0.39312
| 0.480708
| 0.39312
| 0.947368
| 1.657895
| 2.368421
| 32.166582
| 9.427712
| 2.655712
| -2.63214
| 2.684809
| -2.619589
| 8.131726
| -0.206534
| 4.025057
| 0.784113
| 2,563.633395
| 55.923346
| 42.975953
| 46.475731
| 35.370138
| 25.458775
| 30.96556
| 22.331444
| 27.7195
| 17.089325
| 21.123385
| 13.045621
| 16.568622
| -2.56
| 9,145,988,589,530,754
| 61.067632
| 23.874887
| 13.600593
| 443.171626
| 66.210391
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 46.380571
| 97.70399
| 37.099
| 37.852983
| 95.803776
| 69.141353
| 0
| 30.152612
| 51.752408
| 147.782568
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 156.33885
| 50.697492
| 51.752408
| 105.054803
| 12.65464
| 0
| 11.163878
| 0
| 424.32
| 96.762905
| 73.18504
| 0
| 94.048736
| 37.856962
| 54.666911
| 13.847474
| 0
| 0
| 55.191103
| 19.518025
| 62.72621
| 1.10225
| 89.73886
| 60.614475
| 3.86224
| -0.099274
| 0
| -1.834021
| 7.045172
| -16.489245
| 0.822222
| 76
| 13
| 27
| 4
| 1
| 5
| 0
| 2
| 2
| 22
| 12
| 31
| 23
| 4
| 1
| 5
| 7
| 2.0424
| 269.4995
| 0
| 5
| 5
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(C7)O)C)O)O)C
|
382
| 10.592075
| 10.592075
| 0.437454
| -1.039488
| 0.559169
| 189.211
| 174.091
| 189.100108
| 76
| 0
| 0.320212
| -0.480088
| 0.480088
| 0.320212
| 1.307692
| 1.846154
| 2.153846
| 16.373524
| 10.128329
| 2.208357
| -2.156825
| 1.981343
| -2.449863
| 5.765984
| -0.141873
| 2.025616
| 4.088403
| 192.583048
| 10.430721
| 7.779838
| 7.779838
| 5.98527
| 4.202868
| 4.202868
| 2.906091
| 2.906091
| 1.697056
| 1.697056
| 0.939837
| 0.939837
| -1.1
| 492.224615
| 11.9
| 5.529263
| 4.468656
| 76.75522
| 10.213055
| 12.083682
| 0
| 0
| 0
| 11.938611
| 14.905863
| 0
| 0
| 0
| 13.344559
| 13.344559
| 0
| 0
| 19.802129
| 11.938611
| 0
| 5.316789
| 0
| 38.772799
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.235347
| 9.589074
| 0
| 26.689118
| 0
| 0
| 0
| 0
| 86.63
| 24.022292
| 9.589074
| 0
| 0
| 12.841643
| 0
| 6.923737
| 0
| 6.923737
| 5.316789
| 10.213055
| 0
| 0
| 20.99827
| 19.722733
| 0
| -2.044164
| -1.59375
| 1.142122
| 3.274789
| 0
| 0.75
| 13
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 6
| 0
| 0
| 0
| 0
| 0.3024
| 46.5653
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(C(=O)O)NC(C)C(=O)O
|
383
| 9.980007
| 9.980007
| 0.138511
| -0.819144
| 0.57046
| 160.169
| 148.073
| 160.073559
| 64
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.818182
| 1.181818
| 1.454545
| 16.368107
| 10.142193
| 1.981786
| -1.939205
| 2.017695
| -1.959513
| 5.667166
| -0.137148
| 1.853217
| 3.025608
| 125.376
| 8.690234
| 6.246458
| 6.246458
| 5.125898
| 3.562569
| 3.562569
| 2.348137
| 2.348137
| 1.281284
| 1.281284
| 0.729228
| 0.729228
| -1.06
| 194.587771
| 9.94
| 5.704345
| 8.94
| 64.840415
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 6.420822
| 12.841643
| 12.841643
| 0
| 19.802129
| 11.938611
| 0
| 0
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 12.841643
| 19.262465
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 19.960014
| 16.411343
| 0
| -1.638287
| 0
| 2.100263
| 0
| 0
| 0.714286
| 11
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 0
| 0
| 0
| 0
| 1.1061
| 38.3566
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCC(=O)O)CCC(=O)O
|
384
| 12.76266
| 12.76266
| 0.033166
| -5.578934
| 0.033025
| 1,062.064
| 987.472
| 1,061.407475
| 396
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 0.869565
| 1.463768
| 2.072464
| 32.166581
| 9.868616
| 2.501071
| -2.295617
| 2.609592
| -2.461776
| 8.131737
| -0.136589
| 3.798347
| 1.328429
| 2,098.450025
| 51.743701
| 40.454668
| 43.954446
| 32.092481
| 23.138572
| 28.645357
| 18.995984
| 24.38404
| 11.546051
| 15.542654
| 7.533341
| 11.196522
| -2.44
| 133,274,151,117,244.28
| 60.862472
| 28.129667
| 22.064936
| 407.352481
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 118.01544
| 23.671624
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 29.086615
| 149.738965
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 29.086615
| 125.323099
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 47.525258
| 18.091581
| 60.081902
| 52.372404
| 0
| 0
| 69.038577
| 19.518025
| 62.529351
| 1.159003
| 88.857574
| 26.734435
| 4.287881
| 1.454847
| 0
| 4.518468
| 11.875389
| -16.416948
| 0.804878
| 69
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 33
| 0
| 1
| 1
| 3
| 5.13
| 255.5981
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
385
| 12.680463
| 12.680463
| 0.029621
| -5.571955
| 0.049824
| 885.676
| 843.34
| 885.157074
| 316
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.017544
| 1.701754
| 2.385965
| 32.166581
| 9.868617
| 2.500327
| -2.295615
| 2.609058
| -2.461777
| 8.131843
| -0.136586
| 3.681798
| 1.217169
| 2,022.893907
| 42.183223
| 30.168057
| 33.667835
| 26.572736
| 16.658319
| 22.165105
| 12.952162
| 18.340218
| 7.956118
| 11.930391
| 5.10861
| 8.638151
| -3.22
| 919,856,062,627.5852
| 46.469585
| 19.688229
| 13.948154
| 327.840617
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 55.941195
| 5.563451
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 57.332884
| 37.789798
| 48.549927
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 57.118314
| 5.41499
| 32.059649
| 42.986475
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 48.028174
| 5.752854
| 34.547076
| 13.847474
| 0
| 30.331835
| 34.419891
| 19.518025
| 62.125072
| 1.065048
| 87.749347
| 26.334153
| 5.128408
| -1.129668
| 9.160164
| -6.676671
| 0.474559
| -16.397078
| 0.517241
| 57
| 10
| 24
| 0
| 1
| 1
| 1
| 2
| 3
| 19
| 9
| 28
| 21
| 0
| 1
| 1
| 4
| -0.0926
| 197.2441
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
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)CC4=CC=CC=C4)O
|
386
| 12.644935
| 12.644935
| 0.005666
| -5.598138
| 0.042992
| 883.613
| 843.293
| 883.126168
| 316
| 0
| 0.480708
| -0.479317
| 0.480708
| 0.479317
| 1.035714
| 1.696429
| 2.339286
| 32.166581
| 9.868617
| 2.500453
| -2.295615
| 2.609006
| -2.461782
| 8.131794
| -0.147582
| 3.6412
| 1.483815
| 1,881.566894
| 42.225039
| 29.161332
| 32.66111
| 25.821624
| 15.776936
| 21.283721
| 12.347947
| 17.736003
| 7.409907
| 11.40651
| 4.599155
| 8.135687
| -3.01
| 323,502,365,544.32605
| 47.365935
| 19.626295
| 14.121977
| 319.263396
| 61.103864
| 36.259886
| 28.912184
| 11.814359
| 0
| 29.437397
| 32.521953
| 33.441618
| 4.310631
| 0
| 25.609359
| 0
| 30.678179
| 25.961906
| 95.491785
| 75.110659
| 0
| 30.152612
| 5.41499
| 63.436851
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 144.993695
| 55.492029
| 5.41499
| 32.917019
| 12.65464
| 0
| 11.163878
| 0
| 421.16
| 108.164342
| 62.659995
| 0
| 42.244929
| 11.761885
| 17.22174
| 13.847474
| 0
| 0
| 34.419891
| 29.73108
| 61.857107
| 0.692616
| 97.464986
| 43.224322
| 4.165153
| -3.150451
| 0
| -9.650638
| 0.034653
| -16.471083
| 0.64
| 56
| 12
| 27
| 0
| 1
| 1
| 0
| 2
| 2
| 21
| 11
| 31
| 22
| 0
| 1
| 1
| 3
| -2.4997
| 185.3577
| 1
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
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(=O)O)O)O
|
387
| 10.039326
| 10.039326
| 0.46412
| -0.955139
| 0.463886
| 132.163
| 120.067
| 132.089878
| 54
| 0
| 0.319968
| -0.480086
| 0.480086
| 0.319968
| 1.666667
| 2.222222
| 2.555556
| 16.367538
| 10.159645
| 2.082462
| -2.019087
| 1.905818
| -2.299165
| 5.724248
| -0.138195
| 1.822759
| 3.265907
| 94.958785
| 7.276021
| 5.208833
| 5.208833
| 4.180739
| 2.866236
| 2.866236
| 1.875634
| 1.875634
| 1.03645
| 1.03645
| 0.46124
| 0.46124
| -0.61
| 80.2014
| 8.39
| 4.286692
| 3.931272
| 53.834557
| 16.573862
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 18.883484
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.66243
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 89.34
| 12.011146
| 4.794537
| 0
| 0
| 19.3864
| 0
| 0
| 0
| 0
| 0
| 16.573862
| 0
| 0
| 10.039326
| 8.242807
| 10.275922
| -0.955139
| -0.742083
| 1.138194
| 0.500972
| 0
| 0.8
| 9
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 4
| 0
| 0
| 0
| 0
| -0.8628
| 33.8996
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(C(=O)O)N)CN
|
388
| 12.151073
| 12.151073
| 0.699716
| -5.723421
| 0.123866
| 580.285
| 558.109
| 580.034285
| 210
| 0
| 0.483058
| -0.479243
| 0.483058
| 0.479243
| 0.972973
| 1.621622
| 2.216216
| 31.270371
| 9.990766
| 2.510575
| -2.380081
| 2.611483
| -2.596595
| 7.607623
| -0.273714
| 3.053098
| 1.625426
| 1,202.056427
| 27.869515
| 18.059792
| 19.848647
| 17.026182
| 9.981875
| 12.972765
| 7.71872
| 10.715157
| 5.120913
| 7.721373
| 3.335589
| 5.493523
| -1.87
| 58,697,135.652564
| 29.682524
| 11.086093
| 6.772139
| 203.588755
| 49.899713
| 36.623798
| 18.621894
| 0
| 5.559267
| 27.304443
| 23.39311
| 18.719171
| 4.310631
| 0
| 0
| 0
| 12.263211
| 6.606882
| 77.182473
| 21.6147
| 0
| 9.551078
| 0
| 55.245693
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 111.571044
| 36.756485
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 314.06
| 94.716284
| 58.833168
| 0
| 0
| 4.5671
| 12.263211
| 0
| 0
| 4.983979
| 18.094989
| 9.84339
| 47.587288
| 0
| 55.534955
| 58.288749
| -1.784032
| -1.850332
| 0.91029
| -17.216178
| -1.074249
| -11.285379
| 0.666667
| 37
| 9
| 20
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 22
| 9
| 0
| 2
| 2
| 3
| -4.7014
| 109.3361
| 1
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
|
389
| 11.190514
| 11.190514
| 0.084552
| -5.03009
| 0.296925
| 344.281
| 318.073
| 344.115376
| 126
| 0
| 0.480609
| -0.302318
| 0.480609
| 0.302318
| 1.238095
| 1.857143
| 2.380952
| 31.270248
| 10.002668
| 2.31603
| -2.142484
| 2.570659
| -2.019335
| 7.60237
| 0.169563
| 2.30489
| 3.86557
| 415.829004
| 16.518662
| 12.766402
| 14.555257
| 9.555461
| 6.952977
| 9.978718
| 5.102787
| 7.932448
| 3.026151
| 5.21137
| 1.630681
| 3.230669
| -0
| 15,581.054815
| 21
| 9.903978
| 13.38843
| 125.773024
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 0
| 31.917421
| 38.52493
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 5.917906
| 52.87532
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 5.917906
| 52.87532
| 11.649125
| 0
| 0
| 0
| 113.29
| 15.645394
| 9.130097
| 0
| 12.524788
| 6.420822
| 25.683286
| 5.573105
| 0
| 6.923737
| 28.757873
| 14.680235
| 29.857937
| 0
| 25.959187
| 0
| 1.362769
| 0.287398
| 0
| 6.754164
| 6.111522
| -9.721867
| 0.833333
| 21
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 11
| 0
| 0
| 0
| 0
| 3.7655
| 80.5864
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCC(=CCCCC(C)CCOP(=O)(O)OP(=O)(O)O)C
|
390
| 10.06162
| 10.06162
| 0.041667
| -0.843036
| 0.488719
| 146.19
| 132.078
| 146.105528
| 60
| 0
| 0.304417
| -0.481187
| 0.481187
| 0.304417
| 1.6
| 2.2
| 2.6
| 16.365295
| 10.10629
| 2.053992
| -2.053639
| 1.963428
| -2.238771
| 5.669195
| -0.136933
| 1.818898
| 3.245262
| 105.920939
| 7.983128
| 5.91594
| 5.91594
| 4.663902
| 3.339363
| 3.339363
| 2.288846
| 2.288846
| 1.215848
| 1.215848
| 0.706394
| 0.706394
| -0.61
| 121.866145
| 9.39
| 5.196604
| 5.525318
| 60.199499
| 16.573862
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 6.041841
| 6.420822
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 25.304306
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.66243
| 4.794537
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 89.34
| 5.969305
| 4.794537
| 0
| 12.462662
| 12.965578
| 6.420822
| 0
| 0
| 0
| 0
| 16.573862
| 0
| 0
| 10.06162
| 8.271976
| 10.628938
| -0.843036
| -0.235139
| 1.538935
| 0.576705
| 0
| 0.833333
| 10
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 5
| 0
| 0
| 0
| 0
| -0.4727
| 38.5166
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(CC(=O)O)N)CN
|
391
| 10.959982
| 10.959982
| 1.107616
| -4.893544
| 0.204386
| 274.118
| 263.03
| 274.008983
| 100
| 0
| 0.469171
| -0.478983
| 0.478983
| 0.469171
| 1.176471
| 1.647059
| 2
| 31.204461
| 10.059
| 2.341885
| -2.174884
| 2.352975
| -2.44826
| 7.458296
| -0.158075
| 2.209123
| 4.399339
| 333.687824
| 13.800965
| 8.202646
| 9.097073
| 7.559237
| 4.067882
| 5.598179
| 2.941671
| 4.181024
| 1.572854
| 2.058275
| 0.737668
| 1.084592
| -0.87
| 2,421.199227
| 16.13
| 6.168228
| 5.842105
| 94.315564
| 30.212933
| 12.207933
| 0
| 11.887211
| 0
| 13.792002
| 9.318284
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 48.890803
| 19.575247
| 0
| 0
| 0
| 18.311899
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 66.884264
| 18.67787
| 0
| 0
| 0
| 0
| 0
| 0
| 181.82
| 44.494028
| 14.154123
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 30.212933
| 13.999322
| 0
| 37.629655
| 35.036118
| 0
| -3.558826
| 0
| -6.96622
| -1.107616
| -4.893544
| 0.666667
| 17
| 6
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 6
| 11
| 7
| 0
| 0
| 0
| 0
| -3.1679
| 48.6593
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)C(C(=O)O)O)O)O)OP(=O)(O)O
|
392
| 12.35733
| 12.35733
| 0
| -0.932972
| 0.125466
| 899.942
| 844.502
| 899.303536
| 323
| 1
| 3
| -0.674923
| 3
| 0.674923
| 0.816667
| 1.416667
| 2
| null | null | null | null | null | null | null | null | 3.887614
| 0.000008
| 2,304.883615
| 43.291435
| 35.286925
| 38.024103
| 27.982911
| 19.796084
| 21.893593
| 14.919028
| 17.666575
| 11.063214
| 13.655984
| 7.735353
| 9.955558
| -4.250519
| 4,897,182,922,811.324
| 48.416431
| 21.018164
| 10.7868
| 369.825767
| 47.598713
| 0
| 0
| 11.814359
| 0
| 29.007289
| 19.178149
| 4.992405
| 23.52377
| 33.859168
| 59.030202
| 70.590811
| 48.94257
| 23.492406
| 46.459882
| 77.292505
| 0
| 20.601534
| 16.45974
| 102.27193
| 25.601051
| 83.3432
| 0
| 0
| 42.767122
| 0
| 0
| 23.52377
| 88.654222
| 42.667649
| 13.847474
| 92.269835
| 38.678901
| 0
| 29.620869
| 0
| 239.5
| 30.064133
| 29.391204
| 0
| 65.0662
| 45.727434
| 55.937191
| 0
| 37.619114
| 45.075292
| 31.404789
| 31.744485
| 0
| 3.141852
| 63.695135
| 30.998122
| 23.062756
| -1.573345
| -1.840415
| 8.753673
| 12.131825
| 3.130396
| 0.465116
| 60
| 8
| 14
| 0
| 3
| 3
| 0
| 2
| 2
| 9
| 6
| 17
| 17
| 0
| 0
| 0
| 5
| 3.35004
| 237.4348
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 1
| 4
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=C(C2C=C3C(=C(C(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)[N-]3)CCC(=O)O)C)C(C)SCC(C(=O)NC)N.[Fe+3]
|
393
| 12.367156
| 12.367156
| 0.063267
| -0.906199
| 0.094741
| 847.121
| 788.657
| 846.392074
| 318
| 0
| 0.303179
| -0.481222
| 0.481222
| 0.303179
| 0.745763
| 1.305085
| 1.881356
| 32.167847
| 9.956473
| 2.306444
| -2.201335
| 2.349795
| -2.405143
| 7.997702
| -0.137511
| 3.887614
| 1.832427
| 2,441.079318
| 43.291435
| 35.091731
| 36.724724
| 27.982911
| 19.954443
| 22.051953
| 15.129226
| 17.876773
| 11.300873
| 13.893643
| 7.979361
| 10.205786
| -4.77
| 4,897,182,922,811.324
| 45.316771
| 19.528988
| 10.165474
| 352.182205
| 47.265903
| 0
| 0
| 11.814359
| 0
| 11.938611
| 24.170553
| 0
| 23.52377
| 0
| 6.923737
| 122.712149
| 81.726932
| 23.837207
| 29.391204
| 77.292505
| 0
| 25.585513
| 16.45974
| 102.27193
| 25.601051
| 77.31128
| 0
| 0
| 43.497418
| 0
| 0
| 23.52377
| 103.606157
| 32.019792
| 20.771212
| 90.052179
| 16.138614
| 0
| 24.30408
| 0
| 244.57
| 30.064133
| 29.391204
| 0
| 41.5767
| 24.34735
| 83.022965
| 0
| 37.619114
| 25.999515
| 65.432502
| 16.45974
| 0
| 3.195946
| 64.682504
| 27.83149
| 22.634503
| -1.453127
| -1.755169
| 9.355158
| 12.360004
| 3.148692
| 0.465116
| 59
| 11
| 14
| 0
| 2
| 2
| 0
| 3
| 3
| 9
| 9
| 16
| 17
| 0
| 0
| 0
| 5
| 1.45506
| 238.4839
| 2
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 1
| 1
| 5
| 2
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=C(C2C=C3C(=C(C(=CC4=C(C(=C(N4)C=C5C(=C(C(=CC1=N2)N5)C(C)SCC(C(=O)NC)N)C)C)CCC(=O)O)N3)CCC(=O)O)C)C(C)SCC(C(=O)NC)N
|
394
| 12.35733
| 12.35733
| 0
| -0.932972
| 0.125466
| 899.942
| 844.502
| 899.304085
| 324
| 0
| 2
| -0.674923
| 2
| 0.674923
| 0.816667
| 1.416667
| 2
| null | null | null | null | null | null | null | null | 3.887614
| 0.000008
| 2,304.883615
| 43.291435
| 35.286925
| 38.024103
| 27.982911
| 19.796084
| 21.893593
| 14.919028
| 17.666575
| 11.063214
| 13.655984
| 7.735353
| 9.955558
| -4.250519
| 4,897,182,922,811.324
| 48.416431
| 21.018164
| 10.7868
| 369.825767
| 47.598713
| 0
| 0
| 11.814359
| 0
| 29.007289
| 19.178149
| 4.992405
| 23.52377
| 33.859168
| 59.030202
| 70.590811
| 48.94257
| 23.492406
| 46.459882
| 77.292505
| 0
| 20.601534
| 16.45974
| 102.27193
| 25.601051
| 83.3432
| 0
| 0
| 42.767122
| 0
| 0
| 23.52377
| 88.654222
| 42.667649
| 13.847474
| 92.269835
| 38.678901
| 0
| 29.620869
| 0
| 239.5
| 30.064133
| 29.391204
| 0
| 65.0662
| 45.727434
| 55.937191
| 0
| 37.619114
| 45.075292
| 31.404789
| 31.744485
| 0
| 3.141852
| 63.695135
| 30.998122
| 23.062756
| -1.573345
| -1.840415
| 8.753673
| 12.131825
| 3.130396
| 0.465116
| 60
| 8
| 14
| 0
| 3
| 3
| 0
| 2
| 2
| 9
| 6
| 17
| 17
| 0
| 0
| 0
| 5
| 3.35004
| 237.4348
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 1
| 4
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=C(C2C=C3C(=C(C(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)[N-]3)CCC(=O)O)C)C(C)SCC(C(=O)NC)N.[Fe+2]
|
395
| 10.718688
| 10.718688
| 0.295648
| -0.301155
| 0.705593
| 174.203
| 164.123
| 174.079313
| 66
| 0
| 0.221421
| -0.369389
| 0.369389
| 0.221421
| 1.384615
| 2.153846
| 2.923077
| 16.146049
| 10.116353
| 2.039784
| -1.929538
| 2.169677
| -2.126682
| 5.876979
| -0.116877
| 2.484923
| 2.513962
| 444.876401
| 9.259149
| 7.079457
| 7.079457
| 6.270857
| 4.104607
| 4.104607
| 3.002587
| 3.002587
| 2.039601
| 2.039601
| 1.465579
| 1.465579
| -1.77
| 1,441.255259
| 7.857386
| 2.935678
| 1.402156
| 75.553525
| 10.717646
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 11.629819
| 17.099769
| 6.420822
| 4.794537
| 16.810105
| 0
| 4.983979
| 5.733667
| 6.420822
| 0
| 36.025763
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 10.891158
| 11.215359
| 0
| 5.563451
| 30.462312
| 0
| 10.902925
| 0
| 58.88
| 0
| 4.794537
| 0
| 5.90718
| 6.420822
| 16.466376
| 0
| 0
| 30.462312
| 4.983979
| 5.733667
| 0
| 0
| 13.804429
| 1.070648
| 7.123577
| -0.301155
| 7.844723
| 2.124444
| 0
| 0
| 0.1
| 13
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 3
| 2
| 0
| 0
| 0
| 2
| 1.1957
| 51.1971
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)CC(=O)N
|
396
| 9.50463
| 9.50463
| 0.333333
| -0.425926
| 0.349775
| 89.094
| 82.038
| 89.047678
| 36
| 0
| 0.207176
| -0.264282
| 0.264282
| 0.207176
| 1.666667
| 1.833333
| 1.833333
| 16.629733
| 10.437988
| 1.988217
| -1.879666
| 1.793873
| -2.076987
| 4.281172
| -0.512929
| 1.360964
| 3.257586
| 59.813538
| 5.154701
| 3.84106
| 3.84106
| 2.642734
| 1.778048
| 1.778048
| 1.379102
| 1.379102
| 0.421637
| 0.421637
| 0
| 0
| -0.6
| 13.60964
| 5.4
| 1.744307
| 1.694118
| 36.122111
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 18.770785
| 0
| 4.923311
| 0
| 0
| 0
| 0
| 19.889315
| 0
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 0
| 10.965152
| 0
| 10.114318
| 13.847474
| 0
| 0
| 0
| 0
| 43.14
| 6.041841
| 10.114318
| 0
| 4.923311
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 9.171296
| 9.50463
| 0
| 0
| -0.425926
| 0
| 3.083333
| 0
| 1
| 6
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0.6715
| 22.1304
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)[N+](=O)[O-]
|
397
| 10.271704
| 10.271704
| 0.404537
| -1.500093
| 0.410929
| 186.119
| 180.071
| 186.016438
| 70
| 0
| 0.335452
| -0.478074
| 0.478074
| 0.335452
| 0.846154
| 1.384615
| 1.692308
| 16.373808
| 10.206483
| 2.051552
| -1.899625
| 1.964028
| -2.018884
| 5.977862
| -0.134381
| 1.958138
| 4.737727
| 298.104628
| 10.430721
| 6.298436
| 6.298436
| 5.930428
| 3.021227
| 3.021227
| 1.914641
| 1.914641
| 0.931397
| 0.931397
| 0.475232
| 0.475232
| -2.11
| 436.664687
| 10.89
| 4.704289
| 5.19152
| 72.416965
| 15.319582
| 0
| 0
| 0
| 0
| 17.907916
| 0
| 14.383612
| 0
| 0
| 0
| 6.07602
| 12.15204
| 5.573105
| 29.703194
| 17.907916
| 0
| 0
| 0
| 0
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 33.227498
| 14.383612
| 0
| 0
| 23.801165
| 0
| 0
| 0
| 111.9
| 23.48102
| 14.383612
| 0
| 0
| 18.22806
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 30.267253
| 24.660082
| -0.601944
| -4.301039
| 0
| 1.642315
| 0
| 0
| 0
| 13
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 0
| -0.2772
| 40.1304
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=CC(=O)O)C(=CC(=O)O)C(=O)O
|
398
| 10.346204
| 10.346204
| 0.485741
| 0.485741
| 0.653104
| 149.149
| 142.093
| 149.047678
| 56
| 0
| 0.211031
| -0.328039
| 0.328039
| 0.211031
| 1.181818
| 1.909091
| 2.545455
| 16.139211
| 10.179515
| 1.956443
| -1.98954
| 2.100167
| -1.96592
| 5.878519
| -0.10496
| 2.061776
| 3.006029
| 270.549498
| 8.104448
| 5.780598
| 5.780598
| 5.38054
| 3.126105
| 3.126105
| 1.96729
| 1.96729
| 1.302185
| 1.302185
| 0.794705
| 0.794705
| -1.64
| 383.490289
| 7.466838
| 3.509177
| 1.639878
| 64.034194
| 5.316789
| 0
| 6.286161
| 6.410095
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 12.132734
| 12.132734
| 5.563451
| 5.687386
| 9.589074
| 18.383642
| 0
| 0
| 0
| 0
| 5.316789
| 29.82892
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 12.696256
| 4.794537
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 46.17
| 0
| 9.589074
| 0
| 0
| 23.947094
| 0
| 0
| 24.265468
| 0
| 5.316789
| 0
| 0
| 0
| 20.361578
| 2.415231
| 1.025093
| 0
| 6.787218
| 1.244213
| 0
| 0
| 0
| 11
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 1.0674
| 41.5162
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C=O)NC=O
|
399
| 10.212963
| 10.212963
| 0.236111
| -0.458333
| 0.385893
| 102.093
| 96.045
| 102.042927
| 40
| 0
| 0.262424
| -0.317822
| 0.317822
| 0.262424
| 2
| 2.714286
| 2.857143
| 16.660295
| 10.342898
| 2.192343
| -1.867908
| 1.866641
| -2.308867
| 5.813872
| -0.124176
| 1.9054
| 2.478439
| 92.935697
| 5.276021
| 3.678304
| 3.678304
| 3.30453
| 1.97718
| 1.97718
| 1.38381
| 1.38381
| 0.772423
| 0.772423
| 0.35395
| 0.35395
| -0.61
| 49.540398
| 4.546495
| 1.475686
| 0.702517
| 40.582163
| 5.733667
| 6.041841
| 0
| 0
| 5.90718
| 0
| 9.632126
| 5.480097
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 9.632126
| 5.90718
| 0
| 5.480097
| 5.733667
| 6.041841
| 6.606882
| 0
| 0
| 0
| 11.213764
| 0
| 0
| 0
| 18.555903
| 9.632126
| 0
| 0
| 0
| 0
| 0
| 0
| 64.35
| 6.041841
| 4.794537
| 0
| 5.90718
| 6.606882
| 0
| 0
| 0
| 0
| 10.317685
| 5.733667
| 0
| 0
| 14.657407
| 0
| 7.246528
| -0.236111
| -0.458333
| 0
| 0.290509
| 0
| 0.666667
| 7
| 3
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 0
| 0
| 1
| 1
| 1
| -1.6249
| 22.0701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(=O)NO1)N
|
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