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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,400
| 12.948896
| 12.948896
| 0.132058
| -1.795756
| 0.436683
| 434.305
| 407.089
| 434.212536
| 166
| 0
| 0.475305
| -0.425729
| 0.475305
| 0.425729
| 1.15625
| 1.875
| 2.5625
| 16.378703
| 9.753489
| 2.377182
| -2.282064
| 2.196586
| -2.557673
| 6.433382
| -0.139083
| 3.285517
| 1.647122
| 979.461721
| 23.087211
| 17.723789
| 17.723789
| 15.384249
| 10.642881
| 10.642881
| 8.030873
| 8.030873
| 5.653407
| 5.653407
| 4.003079
| 4.003079
| -3.185065
| 16,909,977.000907
| 23.477467
| 10.910407
| 5.947316
| 187.343311
| 25.998411
| 6.041841
| 0
| 11.814359
| 0
| 7.118392
| 9.589074
| 0
| 5.261892
| 0
| 42.464569
| 48.942924
| 6.544756
| 23.615706
| 19.63712
| 18.932752
| 5.261892
| 10.216698
| 5.733667
| 43.708161
| 6.544756
| 71.287658
| 0
| 6.069221
| 11.050456
| 0
| 0
| 0
| 58.450337
| 22.430718
| 11.331113
| 29.531998
| 54.597304
| 0
| 0
| 0
| 139.68
| 31.050446
| 19.63712
| 0
| 12.328001
| 36.934124
| 5.563451
| 4.89991
| 24.265468
| 36.401057
| 5.316789
| 10.995559
| 0
| 0
| 27.372351
| 31.297193
| 8.213644
| -1.723512
| 16.726314
| 1.649875
| 0.426557
| -1.795756
| 0.347826
| 32
| 5
| 8
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 4
| 9
| 8
| 0
| 1
| 1
| 3
| 0.15858
| 119.8397
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
B(C(CC1=CC(=CC=C1)C#N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)(O)O
|
1,401
| 13.257785
| 13.257785
| 0.133241
| -0.144248
| 0.823531
| 326.465
| 304.289
| 326.145284
| 120
| 0
| 0.248177
| -0.292736
| 0.292736
| 0.248177
| 1
| 1.478261
| 1.956522
| 32.166581
| 10.136652
| 2.316991
| -2.351411
| 2.476433
| -2.457219
| 7.993844
| -0.122021
| 2.595607
| 2.059108
| 666.52073
| 16.396977
| 13.82129
| 14.637786
| 11.168234
| 8.108787
| 8.925283
| 5.608343
| 6.69212
| 4.370094
| 5.500363
| 3.056414
| 4.11435
| -1.78
| 216,785.125262
| 16.091008
| 6.768441
| 2.886845
| 141.84156
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 14.594357
| 0
| 0
| 0
| 49.874828
| 44.278718
| 9.790967
| 17.416613
| 4.794537
| 29.043837
| 0
| 4.89991
| 0
| 36.604019
| 17.989423
| 48.530937
| 0
| 0
| 4.89991
| 11.374773
| 0
| 11.761885
| 29.938443
| 4.794537
| 0
| 20.771212
| 58.321903
| 0
| 0
| 0
| 23.55
| 0
| 4.794537
| 0
| 11.949021
| 0
| 34.255252
| 0
| 11.761885
| 48.221849
| 30.880118
| 0
| 0
| 1.727786
| 19.602246
| 0
| 1.972604
| 0.133241
| 16.124296
| 0
| 7.939827
| 0
| 0.315789
| 23
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 4.5462
| 96.536
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
|
1,402
| 12.405018
| 12.405018
| 0.028379
| -1.38339
| 0.240664
| 482.449
| 460.273
| 482.143764
| 182
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1
| 1.685714
| 2.285714
| 16.374051
| 9.907115
| 2.235248
| -2.154823
| 2.234381
| -2.406435
| 5.964302
| -0.140828
| 2.794761
| 1.77625
| 1,349.878655
| 25.697942
| 18.224919
| 18.224919
| 16.544622
| 10.415035
| 10.415035
| 7.820788
| 7.820788
| 5.362586
| 5.362586
| 3.556888
| 3.556888
| -4.74
| 37,195,840.045751
| 24.893665
| 10.462397
| 6.191598
| 196.974001
| 31.354017
| 6.041841
| 0
| 5.948339
| 11.466447
| 17.907916
| 19.178149
| 4.794537
| 4.983979
| 0
| 18.199101
| 48.234015
| 11.984273
| 16.820831
| 34.497731
| 40.66636
| 0
| 15.284746
| 0
| 31.222212
| 5.733667
| 69.508728
| 0
| 0
| 16.609723
| 5.948339
| 0
| 0
| 55.144476
| 20.804433
| 0
| 40.244441
| 47.259107
| 0
| 10.902925
| 0
| 212.77
| 47.754931
| 34.185741
| 0
| 29.739658
| 16.643604
| 0
| 24.265468
| 18.199101
| 0
| 15.284746
| 10.840195
| 0
| 0
| 64.838993
| 30.211262
| 6.51313
| -5.43027
| 9.029824
| -0.66294
| 0
| 0
| 0.217391
| 35
| 7
| 12
| 0
| 0
| 0
| 2
| 1
| 3
| 7
| 6
| 12
| 10
| 0
| 0
| 0
| 3
| 0.964
| 123.0587
| 3
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
|
1,403
| 12.467227
| 12.467227
| 0.032311
| -1.322121
| 0.268189
| 477.477
| 454.293
| 477.164833
| 180
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.171429
| 1.885714
| 2.514286
| 16.371446
| 10.09234
| 2.214603
| -2.229133
| 2.197829
| -2.406501
| 5.965531
| -0.140088
| 2.810958
| 1.762132
| 1,359.562723
| 25.534805
| 18.523777
| 18.523777
| 16.671943
| 10.499996
| 10.499996
| 7.710892
| 7.710892
| 5.199647
| 5.199647
| 3.470705
| 3.470705
| -4.85
| 42,493,846.436462
| 24.785774
| 10.845559
| 6.354462
| 199.142247
| 31.147399
| 6.041841
| 0
| 5.948339
| 11.466447
| 11.938611
| 14.383612
| 4.794537
| 4.983979
| 6.42335
| 11.986801
| 48.382476
| 24.216416
| 17.447681
| 24.596666
| 40.384441
| 0
| 15.284746
| 0
| 25.42824
| 17.178334
| 63.945277
| 0
| 12.343784
| 21.509633
| 11.635726
| 0
| 0
| 50.613399
| 16.133831
| 12.343784
| 28.763083
| 47.259107
| 0
| 10.902925
| 0
| 178.71
| 29.446898
| 24.284676
| 0
| 30.89819
| 23.135068
| 5.563451
| 12.132734
| 24.265468
| 10.966277
| 21.20518
| 17.263545
| 0
| 0
| 55.071526
| 20.706431
| 7.40572
| -0.498888
| 10.294028
| 4.908109
| 0.613073
| 0
| 0.208333
| 35
| 6
| 11
| 0
| 0
| 0
| 2
| 1
| 3
| 7
| 5
| 11
| 10
| 0
| 0
| 0
| 3
| 1.1929
| 128.8609
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
1,404
| 10.321804
| 10.321804
| 0.227933
| -0.739683
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.695652
| 2.434783
| 16.365188
| 10.153354
| 1.935
| -1.984731
| 2.015263
| -1.980808
| 5.660605
| -0.136604
| 2.518009
| 3.613799
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.299305
| 3.299305
| 1.953615
| 1.953615
| -1.61
| 89,190.380163
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 19.262465
| 19.262465
| 0
| 42.532141
| 12.999757
| 5.106527
| 0
| 0
| 10.321804
| 18.264272
| 0
| -0.739683
| 0
| 23.456425
| 2.197181
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O
|
1,405
| 10.343093
| 10.343093
| 0.257576
| -0.714734
| 0.2637
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.913043
| 1.521739
| 2.217391
| 16.595618
| 10.123994
| 2.354077
| -1.913121
| 2.286094
| -1.918716
| 5.660603
| -0.136603
| 3.269413
| 1.923592
| 395.690967
| 16.752866
| 14.45358
| 14.45358
| 11.236382
| 9.059115
| 9.059115
| 6.116055
| 6.116055
| 3.932373
| 3.932373
| 2.444568
| 2.444568
| -1.35
| 195,841.117321
| 19.696189
| 13.122341
| 11.820719
| 140.667812
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 44.945751
| 6.420822
| 12.207933
| 14.637928
| 5.969305
| 0
| 0
| 0
| 83.339886
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 23.283765
| 9.5314
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 49.83
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.207933
| 32.104108
| 25.683286
| 0
| 0
| 43.379858
| 9.84339
| 5.650645
| 0
| 10.343093
| 8.516522
| 0
| -0.714734
| 0
| 23.806525
| 2.231282
| 0
| 0.65
| 23
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 1
| 1
| 1
| 5.4279
| 95.5608
| 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
| 4
| 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
| 3
| 0
|
CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O
|
1,406
| 13.046582
| 13.046582
| 0.072496
| -0.758115
| 0.493258
| 433.593
| 394.281
| 433.294057
| 174
| 0
| 0.242662
| -0.493586
| 0.493586
| 0.242662
| 1.129032
| 1.83871
| 2.483871
| 16.476822
| 9.97925
| 2.286746
| -2.28528
| 2.158318
| -2.558858
| 5.876127
| -0.13068
| 2.722642
| 2.169823
| 690.569754
| 22.802754
| 19.317858
| 19.317858
| 14.756928
| 11.461665
| 11.461665
| 9.158367
| 9.158367
| 5.505555
| 5.505555
| 3.517722
| 3.517722
| -2.12
| 4,905,526.166132
| 25.143257
| 12.666044
| 8.871039
| 185.87494
| 25.793756
| 11.791353
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 39.827683
| 55.339219
| 12.965578
| 18.752689
| 19.432465
| 11.814359
| 0
| 15.950366
| 11.835812
| 71.565883
| 19.696395
| 29.82892
| 0
| 5.749512
| 20.687229
| 0
| 5.749512
| 0
| 54.80493
| 16.009896
| 11.835812
| 52.520865
| 24.265468
| 0
| 0
| 0
| 99.69
| 18.187648
| 14.695602
| 0
| 17.732266
| 38.332009
| 24.278541
| 0
| 0
| 38.112943
| 29.79784
| 4.736863
| 5.71578
| 0
| 25.386909
| 19.987661
| 0.998967
| 0.817648
| 6.556689
| 1.611216
| 9.758464
| 0
| 0.666667
| 31
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 4
| 7
| 7
| 0
| 0
| 0
| 3
| 2.0239
| 121.9059
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 12
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CCNCC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)C(C)C)O
|
1,407
| 11.611763
| 11.611763
| 0.026871
| -0.809527
| 0.277878
| 368.47
| 336.214
| 368.219889
| 148
| 0
| 0.30853
| -0.48123
| 0.48123
| 0.30853
| 1.307692
| 2.076923
| 2.769231
| 16.547455
| 9.87101
| 2.350786
| -2.324287
| 2.269161
| -2.407801
| 5.710292
| -0.163004
| 2.571136
| 2.53599
| 484.693078
| 19.363597
| 15.549149
| 15.549149
| 12.434759
| 9.543534
| 9.543534
| 6.830905
| 6.830905
| 4.522275
| 4.522275
| 2.981401
| 2.981401
| -1.66
| 382,831.850997
| 22.381085
| 12.654239
| 9.152523
| 155.107405
| 20.056445
| 6.103966
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 44.414262
| 31.759307
| 12.338728
| 18.628754
| 29.64552
| 11.938611
| 0
| 0
| 5.917906
| 83.023031
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 45.570092
| 14.325937
| 5.917906
| 64.711132
| 24.30408
| 0
| 0
| 0
| 104.06
| 30.25051
| 19.802129
| 0
| 18.759549
| 25.683286
| 19.262465
| 0
| 12.15204
| 12.15204
| 6.923737
| 9.84339
| 5.346614
| 0
| 22.08404
| 28.812204
| 0
| -1.50691
| 0
| 10.82866
| 2.102059
| 0
| 0.7
| 26
| 3
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 3
| 6
| 12
| 0
| 1
| 1
| 1
| 2.9776
| 98.5264
| 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
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O
|
1,408
| 13.588681
| 13.588681
| 0.026631
| -1.830251
| 0.401287
| 511.527
| 482.295
| 511.184232
| 196
| 0
| 0.201489
| -0.506753
| 0.506753
| 0.201489
| 1.189189
| 1.918919
| 2.567568
| 16.693244
| 9.723691
| 2.471045
| -2.415101
| 2.482561
| -2.522543
| 6.300641
| -0.246668
| 2.842256
| 1.636278
| 1,309.440471
| 26.808672
| 20.685954
| 20.685954
| 17.462252
| 12.095764
| 12.095764
| 10.01592
| 10.01592
| 7.6653
| 7.6653
| 5.584088
| 5.584088
| -3.15
| 143,712,244.157509
| 25.497503
| 8.999805
| 3.960325
| 212.49293
| 35.263839
| 17.100074
| 17.856517
| 5.783245
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 12.132734
| 31.54366
| 41.99466
| 36.5486
| 43.913783
| 17.349735
| 0
| 0
| 5.733667
| 69.354757
| 7.109798
| 57.646177
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 69.919966
| 20.689085
| 0
| 75.762867
| 24.265468
| 0
| 0
| 0
| 165.61
| 59.344064
| 29.703194
| 0
| 52.829234
| 5.563451
| 0
| 26.166269
| 19.056471
| 0
| 0
| 19.944256
| 17.184354
| 0
| 39.459977
| 32.768761
| 4.681147
| -1.82518
| 5.466586
| -3.764995
| 2.895541
| 1.383809
| 0.444444
| 37
| 5
| 10
| 2
| 1
| 3
| 2
| 0
| 2
| 10
| 4
| 10
| 4
| 0
| 1
| 1
| 5
| 1.3233
| 128.6778
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 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
|
CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)C)O)N)O
|
1,409
| 11.425903
| 11.425903
| 0.014313
| -0.861136
| 0.752986
| 344.451
| 316.227
| 344.198759
| 136
| 0
| 0.330752
| -0.507509
| 0.507509
| 0.330752
| 1.32
| 2.08
| 2.76
| 16.505003
| 9.666311
| 2.462598
| -2.464705
| 2.537792
| -2.453981
| 5.866726
| -0.132789
| 2.532159
| 1.974349
| 702.092755
| 18.18987
| 15.340316
| 15.340316
| 11.830536
| 9.302604
| 9.302604
| 7.876703
| 7.876703
| 5.704189
| 5.704189
| 4.349243
| 4.349243
| -1.97
| 346,217.036433
| 17.840262
| 6.736594
| 3.394105
| 149.067804
| 14.949918
| 17.100074
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 25.841401
| 57.226947
| 22.972368
| 0
| 19.744455
| 5.969305
| 0
| 0
| 5.917906
| 70.815098
| 0
| 34.908762
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 21.783411
| 11.215359
| 5.917906
| 69.920129
| 23.781859
| 0
| 0
| 0
| 66.76
| 5.969305
| 15.007592
| 0
| 23.186375
| 18.414748
| 36.13888
| 6.420822
| 0
| 18.208754
| 20.771212
| 4.736863
| 6.275592
| 0
| 11.425903
| 20.05928
| 1.933016
| 0.268501
| 3.882379
| 7.271644
| 6.300351
| 0
| 0.571429
| 25
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 3
| 2
| 4
| 5
| 0
| 0
| 0
| 3
| 4.8005
| 97.2266
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)O
|
1,410
| 10.321923
| 10.321923
| 0.220151
| -0.746729
| 0.238308
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.875
| 1.625
| 2.375
| 16.365232
| 10.137735
| 1.935656
| -1.99196
| 2.024846
| -1.981602
| 5.660609
| -0.136605
| 2.551076
| 3.608859
| 407.861911
| 17.882623
| 14.517109
| 14.517109
| 11.663902
| 8.805201
| 8.805201
| 5.653523
| 5.653523
| 3.353865
| 3.353865
| 1.996163
| 1.996163
| -1.65
| 146,209.846465
| 22.35
| 17.699934
| 18.39914
| 145.458962
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 55.028982
| 44.945751
| 13.027704
| 6.103966
| 20.114119
| 5.969305
| 0
| 0
| 0
| 63.891361
| 6.606882
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 33.999736
| 4.794537
| 0
| 57.787395
| 48.608161
| 0
| 0
| 0
| 77.76
| 12.073272
| 9.901065
| 0
| 13.027704
| 12.841643
| 38.52493
| 0
| 6.07602
| 36.456121
| 6.07602
| 10.213055
| 0
| 0
| 10.321923
| 26.919074
| 0
| -0.746729
| 0
| 22.240598
| 0.265134
| 0
| 0.55
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 15
| 0
| 0
| 0
| 0
| 4.1599
| 98.8414
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
C(CCC=CCC(C=CC=CCC=CCCCC(=O)O)O)CCO
|
1,411
| 10.318723
| 10.318723
| 0.230016
| -0.738153
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.695652
| 2.434783
| 16.365188
| 10.141246
| 1.933651
| -1.989555
| 2.022715
| -1.981334
| 5.660607
| -0.136604
| 2.518923
| 3.621524
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.299305
| 3.299305
| 1.957583
| 1.957583
| -1.61
| 89,230.345311
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 19.262465
| 19.262465
| 6.07602
| 36.456121
| 12.999757
| 5.106527
| 0
| 0
| 10.318723
| 18.255593
| 0
| -0.738153
| 0
| 23.468354
| 2.195483
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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|
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
|
1,412
| 10.281032
| 10.281032
| 0.234957
| -0.735252
| 0.31919
| 280.408
| 252.184
| 280.203845
| 114
| 0
| 0.302851
| -0.48123
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| 1.1
| 1.9
| 2.6
| 16.365185
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| -1.35
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| 5.969305
| 4.794537
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| 62.642323
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| 22.286326
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| 20
| 2
| 3
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| 2
| 2
| 3
| 12
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| 2
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|
CCCCCC(C=CC=CCC=CCCCC(=O)O)O
|
1,413
| 10.335922
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| 136
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| 15
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|
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO
|
1,414
| 10.343769
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| 122
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| 1
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|
CCCCCC1C(O1)CC=CCCCCCCCC(=O)O
|
1,415
| 12.46502
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| 0.117859
| -0.585728
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| 412.482
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| 160
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|
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)OC(=O)C
|
1,416
| 12.323739
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| 146
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| 27.694949
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| 1.698041
| 1.357949
| 3.483483
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| 0
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| 27
| 2
| 5
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| 2
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 2
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| 4
| 4.2659
| 105.6894
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| 6
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|
CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)N
|
1,417
| 12.405008
| 12.405008
| 0.07897
| -0.508363
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| 395.459
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| 395.184506
| 152
| 0
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| 0.335987
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| -2.92
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| 29
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| 7
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| 2
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| 2
| 5
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| 7
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| 4
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| 111.361
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|
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)N=[N+]=[N-]
|
1,418
| 10.24944
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| 96
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| 0.875
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| 65.6818
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| 0
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| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
COCCCCCCCCCCCC(=O)O
|
1,419
| 13.12761
| 13.12761
| 0.06335
| -0.508561
| 0.728812
| 368.429
| 344.237
| 368.162374
| 142
| 0
| 0.336001
| -0.48828
| 0.48828
| 0.336001
| 1.148148
| 1.888889
| 2.592593
| 16.511781
| 9.85767
| 2.391698
| -2.342947
| 2.488585
| -2.351584
| 6.13754
| 0.072767
| 2.580828
| 2.184162
| 1,041.074791
| 19.507707
| 16.342206
| 16.342206
| 12.731183
| 9.489974
| 9.489974
| 8.006462
| 8.006462
| 5.417005
| 5.417005
| 3.821858
| 3.821858
| -2.56
| 1,043,044.089525
| 17.833977
| 5.976614
| 2.6772
| 157.511001
| 13.890877
| 28.767492
| 11.366265
| 0
| 0
| 5.625586
| 4.794537
| 4.794537
| 0
| 0
| 20.268296
| 44.907525
| 6.066367
| 16.867582
| 18.685414
| 22.828509
| 0
| 0
| 5.917906
| 59.165346
| 0
| 39.252865
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 0
| 17.488262
| 6.420822
| 5.917906
| 62.524399
| 21.354075
| 0
| 17.045264
| 0
| 65.74
| 11.226637
| 9.589074
| 0
| 23.388138
| 28.869521
| 17.547725
| 6.066367
| 0
| 46.770726
| 0
| 13.890877
| 17.972253
| 0
| 25.366881
| 0.709563
| 1.262549
| 0.699117
| 1.507341
| 5.202658
| 9.696306
| 0
| 0.454545
| 27
| 0
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 0
| 5
| 2
| 0
| 0
| 0
| 4
| 4.5294
| 103.8045
| 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
| 6
| 0
| 0
| 0
| 0
| 2
| 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
|
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)C(C(O4)C)C
|
1,420
| 12.325627
| 12.325627
| 0.00966
| -0.44273
| 0.560665
| 386.513
| 360.305
| 386.15518
| 144
| 0
| 0.335988
| -0.48914
| 0.48914
| 0.335988
| 1.222222
| 1.962963
| 2.666667
| 32.116997
| 9.862181
| 2.386855
| -2.375499
| 2.532429
| -2.324912
| 7.801432
| 0.131885
| 2.580828
| 2.166374
| 1,001.765468
| 19.507707
| 16.458522
| 17.352949
| 12.731183
| 9.627382
| 10.14378
| 8.196165
| 8.752506
| 5.622273
| 6.350747
| 3.979308
| 4.456222
| -1.88
| 1,043,044.089525
| 18.481772
| 6.333077
| 2.87052
| 164.504546
| 13.890877
| 17.100074
| 5.58302
| 0
| 0
| 5.625586
| 0
| 4.794537
| 12.628789
| 0
| 20.268296
| 44.907525
| 17.234211
| 22.617094
| 13.890877
| 29.674054
| 0
| 0
| 5.917906
| 64.415284
| 0
| 39.252865
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 12.628789
| 11.705017
| 6.420822
| 5.917906
| 62.9798
| 21.354075
| 0
| 17.045264
| 0
| 48.67
| 5.601051
| 4.794537
| 0
| 22.897397
| 5.58302
| 46.417246
| 0
| 6.066367
| 19.923495
| 26.847232
| 26.519666
| 18.402498
| 4.886001
| 12.325627
| 0.798094
| 2.513101
| 1.656973
| 1.593698
| 5.832622
| 10.296941
| 0
| 0.5
| 27
| 0
| 4
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 2
| 0
| 0
| 0
| 4
| 5.3176
| 111.201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)S
|
1,421
| 10.459183
| 10.459183
| 0.338929
| -0.65371
| 0.436631
| 311.51
| 274.214
| 311.282429
| 130
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1
| 1.727273
| 2.5
| 16.365139
| 9.952293
| 2.252601
| -2.207787
| 2.298224
| -2.32656
| 5.660181
| -0.136654
| 2.933133
| 1.98889
| 280.608748
| 16.045759
| 14.616764
| 14.616764
| 10.736382
| 9.688698
| 9.688698
| 7.012441
| 7.012441
| 5.061492
| 5.061492
| 3.703407
| 3.703407
| -0.57
| 95,227.111365
| 19.476664
| 12.92311
| 9.447766
| 136.807996
| 10.423316
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 58.29031
| 44.566771
| 12.462662
| 0
| 9.901065
| 5.969305
| 0
| 5.316789
| 5.917906
| 102.857081
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.66243
| 4.794537
| 5.917906
| 96.81524
| 0
| 0
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 24.80139
| 77.173794
| 0
| 0
| 12.240526
| 5.106527
| 0
| 0
| 10.459183
| 12.417429
| 0
| 0.216768
| 0.75481
| 17.020322
| 3.464822
| 0
| 0.947368
| 22
| 2
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 1
| 0
| 1
| 1
| 5.1403
| 93.2285
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 0
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| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCCCNC1CCCC1CCCCCCC(=O)O
|
1,422
| 10.322939
| 10.322939
| 0.296905
| -0.692961
| 0.355493
| 296.451
| 264.195
| 296.235145
| 122
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1
| 1.714286
| 2.428571
| 16.365187
| 10.089669
| 1.96764
| -2.025584
| 2.076985
| -2.002712
| 5.660183
| -0.136654
| 2.443783
| 3.366936
| 294.838564
| 15.761302
| 13.467601
| 13.467601
| 10.163902
| 8.39642
| 8.39642
| 5.576363
| 5.576363
| 3.445331
| 3.445331
| 2.135646
| 2.135646
| -1.09
| 33,032.616797
| 19.91
| 15.301718
| 16.857283
| 129.314051
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 69.752747
| 25.683286
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 83.656741
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 77.552775
| 24.30408
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 6.103966
| 6.420822
| 51.366573
| 12.841643
| 0
| 18.22806
| 12.999757
| 5.106527
| 0
| 0
| 10.322939
| 18.17815
| 0
| -0.692961
| 0
| 18.528063
| 2.163809
| 0
| 0.722222
| 21
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 4.8553
| 88.3836
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 3
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
|
1,423
| 10.304922
| 10.304922
| 0.263016
| -0.717054
| 0.295625
| 294.435
| 264.195
| 294.219495
| 120
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.047619
| 1.857143
| 2.571429
| 16.365186
| 10.111094
| 1.961109
| -2.024282
| 2.042564
| -2.002622
| 5.660258
| -0.136644
| 2.443783
| 3.513264
| 329.35514
| 15.761302
| 13.208088
| 13.208088
| 10.163902
| 8.04625
| 8.04625
| 5.222809
| 5.222809
| 3.134163
| 3.134163
| 1.880302
| 1.880302
| -1.35
| 33,032.616797
| 19.65
| 15.046765
| 16.596553
| 128.624447
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 62.642323
| 32.104108
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 36.456121
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 12.524788
| 0
| 38.52493
| 12.841643
| 0
| 24.30408
| 19.075777
| 5.106527
| 0
| 0
| 10.304922
| 18.146149
| 0
| -0.717054
| 0
| 19.608605
| 2.157378
| 0
| 0.611111
| 21
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 13
| 0
| 0
| 0
| 0
| 4.6313
| 88.2896
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
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| 0
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| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC(C=CC=CCC=CCCCCC(=O)O)O
|
1,424
| 10.337956
| 10.337956
| 0.203301
| -0.699465
| 0.184969
| 312.45
| 280.194
| 312.23006
| 128
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.045455
| 1.772727
| 2.454545
| 17.111582
| 10.08949
| 2.020465
| -2.065574
| 2.086531
| -2.059594
| 5.660185
| -0.266658
| 2.501972
| 3.510022
| 310.209017
| 16.468409
| 13.87585
| 13.87585
| 10.701907
| 8.556497
| 8.556497
| 5.652876
| 5.652876
| 3.561977
| 3.561977
| 2.211203
| 2.211203
| -1.13
| 57,210.082403
| 20.87
| 16.244142
| 15.262486
| 134.356891
| 5.106527
| 6.103966
| 0
| 0
| 0
| 5.969305
| 10.051773
| 4.887571
| 0
| 0
| 69.752747
| 25.683286
| 6.420822
| 0
| 20.045871
| 5.969305
| 0
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| 0
| 83.656741
| 0
| 24.30408
| 0
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| 0
| 0
| 0
| 0
| 22.437034
| 9.682108
| 0
| 77.552775
| 24.30408
| 0
| 0
| 0
| 66.76
| 5.969305
| 4.794537
| 0
| 12.524788
| 0
| 64.208216
| 0
| 0
| 18.22806
| 17.887328
| 10.363763
| 0
| 0
| 14.771793
| 17.304817
| 0
| -0.699465
| 0
| 18.470526
| 2.152329
| 0
| 0.722222
| 22
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 15
| 0
| 0
| 0
| 0
| 5.3526
| 89.8786
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
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| 0
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| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
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| 0
| 0
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| 0
| 0
| 6
| 0
|
CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
|
1,425
| 11.950687
| 11.950687
| 0.019291
| -0.785736
| 0.347613
| 354.487
| 320.215
| 354.240624
| 144
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.96
| 1.68
| 2.36
| 16.365311
| 9.856692
| 2.400635
| -2.217888
| 2.378495
| -2.222975
| 5.777981
| -0.136657
| 2.817703
| 2.377068
| 431.80245
| 18.65649
| 15.400414
| 15.400414
| 11.951596
| 9.698843
| 9.698843
| 7.225638
| 7.225638
| 5.173404
| 5.173404
| 3.673202
| 3.673202
| -1.2
| 271,685.710636
| 21.842017
| 12.201558
| 8.63432
| 150.683462
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 31.917421
| 50.360742
| 19.262465
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 11.835812
| 89.760708
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 11.835812
| 77.552775
| 12.15204
| 0
| 0
| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 24.039879
| 44.945751
| 19.262465
| 0
| 0
| 12.15204
| 6.923737
| 5.106527
| 0
| 0
| 22.411308
| 28.985939
| 0
| -0.583918
| 0
| 10.241693
| 2.111645
| 0
| 0.8
| 25
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 13
| 1
| 0
| 1
| 1
| 3.4751
| 97.2374
| 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
| 2
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 1
| 1
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O
|
1,426
| 12.159681
| 12.159681
| 0.020977
| -0.75773
| 0.412547
| 356.503
| 320.215
| 356.256274
| 146
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.08
| 1.8
| 2.48
| 16.365288
| 9.846652
| 2.400973
| -2.220601
| 2.363567
| -2.223496
| 5.837876
| -0.136699
| 2.817703
| 2.29609
| 395.547751
| 18.65649
| 15.659927
| 15.659927
| 11.951596
| 10.05905
| 10.05905
| 7.581715
| 7.581715
| 5.464832
| 5.464832
| 3.937606
| 3.937606
| -0.94
| 271,685.710636
| 22.101563
| 12.419164
| 8.816308
| 151.373066
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 45.448667
| 38.022014
| 18.759549
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 11.835812
| 102.602351
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 11.835812
| 90.394418
| 0
| 0
| 0
| 0
| 94.83
| 12.073272
| 19.802129
| 0
| 36.564667
| 19.262465
| 51.366573
| 0
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 22.639872
| 28.889192
| 0
| -0.7085
| 0
| 9.208059
| 2.138044
| 0
| 0.9
| 25
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 14
| 1
| 0
| 1
| 1
| 3.6991
| 97.3314
| 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
| 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
| 4
| 0
|
CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O
|
1,427
| 11.32296
| 11.32296
| 0.203639
| -0.700737
| 0.302763
| 280.408
| 252.184
| 280.203845
| 114
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.9
| 1.6
| 2.3
| 16.365152
| 10.092299
| 1.955341
| -1.973877
| 2.071701
| -1.928492
| 5.892625
| -0.136691
| 2.417017
| 3.370086
| 316.196806
| 15.054195
| 12.644179
| 12.644179
| 9.663902
| 7.742992
| 7.742992
| 5.057316
| 5.057316
| 3.067474
| 3.067474
| 1.840759
| 1.840759
| -1.38
| 20,261.849468
| 18.62
| 14.038108
| 14.680168
| 122.316397
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 50.835084
| 31.759307
| 12.841643
| 0
| 14.695602
| 11.75255
| 0
| 0
| 0
| 71.131953
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 9.589074
| 0
| 71.131953
| 24.30408
| 0
| 0
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 12.204067
| 6.420822
| 51.366573
| 0
| 6.07602
| 12.15204
| 12.999757
| 5.106527
| 0
| 0
| 21.62436
| 8.48384
| 0
| -0.497097
| 0
| 16.640315
| 2.081915
| 0
| 0.647059
| 20
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 13
| 0
| 0
| 0
| 0
| 4.6734
| 82.7668
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCC(=O)C=CC=CCCCCCCCC(=O)O
|
1,428
| 10.345662
| 10.345662
| 0.072284
| -0.846834
| 0.289387
| 334.456
| 304.216
| 334.214409
| 134
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.958333
| 1.625
| 2.25
| 16.3653
| 10.127841
| 2.007604
| -2.017505
| 2.022065
| -2.032099
| 5.660475
| -0.136702
| 2.533028
| 3.847443
| 465.765858
| 18.045759
| 14.525545
| 14.525545
| 11.557749
| 8.611726
| 8.611726
| 5.590147
| 5.590147
| 3.231916
| 3.231916
| 1.868323
| 1.868323
| -1.83
| 129,546.639312
| 22.17
| 16.042815
| 16.538968
| 145.147791
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.840869
| 56.221501
| 19.262465
| 19.262465
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 70.498243
| 0
| 36.456121
| 0
| 11.840869
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 11.840869
| 58.29031
| 36.456121
| 0
| 0
| 0
| 77.76
| 18.177238
| 15.007592
| 0
| 6.420822
| 19.262465
| 12.841643
| 12.841643
| 36.456121
| 0
| 18.764606
| 5.106527
| 0
| 0
| 10.345662
| 27.803317
| 0
| 5.18789
| 0
| 14.838862
| 2.157602
| 0
| 0.55
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 12
| 0
| 0
| 0
| 0
| 3.6055
| 97.4554
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC#CCC(C=CC=CC=CC(CCCC(=O)O)O)O
|
1,429
| 10.333047
| 10.333047
| 0.259071
| -0.713925
| 0.2637
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.652174
| 2.347826
| 16.595647
| 10.095978
| 2.357891
| -1.926797
| 2.298056
| -1.919173
| 5.660603
| -0.136603
| 3.265298
| 1.900512
| 395.690967
| 16.752866
| 14.45358
| 14.45358
| 11.236382
| 9.059115
| 9.059115
| 6.116055
| 6.116055
| 3.954
| 3.954
| 2.497318
| 2.497318
| -1.35
| 195,379.092965
| 19.696189
| 13.122341
| 11.820719
| 140.667812
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 62.642323
| 38.52493
| 6.420822
| 12.207933
| 14.637928
| 5.969305
| 0
| 0
| 0
| 83.339886
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 23.283765
| 9.5314
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 49.83
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.207933
| 32.104108
| 25.683286
| 0
| 0
| 43.379858
| 9.84339
| 5.655027
| 0
| 10.333047
| 8.508488
| 0
| -0.713925
| 0
| 23.8178
| 2.232897
| 0
| 0.65
| 23
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 1
| 1
| 1
| 5.4279
| 95.5608
| 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
| 5
| 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
| 2
| 0
|
CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O
|
1,430
| 9.952034
| 9.952034
| 0.240237
| 0.240237
| 0.71567
| 380.311
| 362.167
| 379.035395
| 116
| 0
| 0.130047
| -0.50675
| 0.50675
| 0.130047
| 1.363636
| 2.136364
| 2.818182
| 79.918731
| 10.038131
| 2.243616
| -2.24688
| 2.420098
| -2.234453
| 9.104427
| 0.320355
| 2.873798
| 2.249372
| 786.61005
| 15.853007
| 12.721712
| 15.124205
| 10.540913
| 6.977643
| 9.164488
| 5.492979
| 7.196661
| 3.881361
| 5.33317
| 2.756537
| 4.085954
| -1.24
| 125,984.44704
| 15.647923
| 6.101656
| 2.488808
| 141.947431
| 14.990416
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 11.761885
| 0
| 0
| 54.480158
| 22.899373
| 27.419117
| 5.106527
| 38.594754
| 0
| 14.867867
| 0
| 6.041841
| 26.103967
| 34.562592
| 0
| 17.006891
| 0
| 0
| 5.749512
| 27.691829
| 46.078361
| 0
| 0
| 11.735769
| 28.868664
| 0
| 22.160304
| 0
| 52.15
| 0
| 5.106527
| 0
| 11.791353
| 4.47272
| 33.607086
| 0
| 6.066367
| 30.091463
| 46.164945
| 4.983979
| 0.704555
| 5.302832
| 10.373739
| 10.916763
| 4.025602
| 1.2246
| 5.810833
| 4.061792
| 0
| 4.162617
| 0.3125
| 22
| 2
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 2
| 6
| 4
| 0
| 0
| 0
| 3
| 4.1015
| 96.8905
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C(CSC)C1=C2C(=C3C(=N2)C=CC(=C3Br)O)C=CN1
|
1,431
| 5.51415
| 5.51415
| 0.568613
| 0.568613
| 0.534548
| 177.251
| 162.131
| 177.126597
| 70
| 0
| 0.090927
| -0.3877
| 0.3877
| 0.090927
| 1.384615
| 2.076923
| 2.692308
| 14.831442
| 10.123369
| 1.923897
| -1.999733
| 2.05052
| -2.051472
| 5.768478
| 1.02113
| 2.150079
| 2.71881
| 300.793097
| 9.681798
| 7.825529
| 7.825529
| 6.219545
| 4.265232
| 4.265232
| 2.981684
| 2.981684
| 1.738128
| 1.738128
| 1.070967
| 1.070967
| -1.35
| 885.832547
| 9.735837
| 4.620926
| 3.253517
| 78.466275
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 24.265468
| 18.05064
| 6.544756
| 12.380376
| 0
| 5.83562
| 0
| 0
| 16.45974
| 20.01325
| 0
| 35.392371
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 5.83562
| 13.089513
| 0
| 18.05064
| 29.257873
| 0
| 0
| 0
| 64.4
| 0
| 0
| 0
| 0
| 18.925133
| 11.126903
| 0
| 6.923737
| 24.265468
| 4.992405
| 11.467335
| 0
| 0
| 4.123851
| 0
| 13.223523
| 0.6094
| 8.055014
| 0
| 2.988212
| 0
| 0.3
| 13
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 1
| 1.0224
| 55.3338
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=NCC1=CC=CC(=C1)CN)N
|
1,432
| 10.352587
| 10.352587
| 0.298771
| -0.68119
| 0.285373
| 324.505
| 288.217
| 324.266445
| 134
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.913043
| 1.565217
| 2.217391
| 16.36519
| 10.069508
| 1.969902
| -2.026022
| 2.098043
| -2.002706
| 5.660187
| -0.136655
| 2.514862
| 3.317904
| 320.848476
| 17.175516
| 14.881815
| 14.881815
| 11.163902
| 9.39642
| 9.39642
| 6.28347
| 6.28347
| 3.945331
| 3.945331
| 2.489199
| 2.489199
| -1.09
| 88,995.92885
| 21.91
| 17.266798
| 18.862297
| 142.043935
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 82.594391
| 25.683286
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 96.498385
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 90.394418
| 24.30408
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 6.103966
| 6.420822
| 38.52493
| 38.52493
| 0
| 18.22806
| 12.999757
| 5.106527
| 0
| 0
| 10.352587
| 18.242777
| 0
| -0.68119
| 0
| 21.414761
| 2.171064
| 0
| 0.75
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 16
| 0
| 0
| 0
| 0
| 5.6355
| 97.6176
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
CCCCCC(C=CC=CCCCCCCCCCC(=O)O)O
|
1,433
| 10.314393
| 10.314393
| 0.238175
| -0.732337
| 0.286435
| 318.457
| 288.217
| 318.219495
| 128
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.652174
| 2.347826
| 16.365188
| 10.177959
| 1.927349
| -1.97978
| 1.991424
| -1.980245
| 5.660611
| -0.136604
| 2.514862
| 3.628447
| 428.16774
| 17.175516
| 14.103276
| 14.103276
| 11.163902
| 8.34591
| 8.34591
| 5.195936
| 5.195936
| 2.999495
| 2.999495
| 1.765227
| 1.765227
| -1.87
| 88,995.92885
| 21.13
| 16.49965
| 18.080459
| 139.975126
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 67.683938
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 57.973455
| 0
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 51.869489
| 60.760201
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 25.683286
| 0
| 6.07602
| 30.380101
| 31.227818
| 5.106527
| 0
| 0
| 10.314393
| 18.131743
| 0
| -0.732337
| 0
| 24.712548
| 2.073653
| 0
| 0.45
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 13
| 0
| 0
| 0
| 0
| 4.9635
| 97.3356
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
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| 0
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| 8
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| 0
| 1
| 0
|
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)O
|
1,434
| 10.317322
| 10.317322
| 0.241858
| -0.729064
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.652174
| 2.347826
| 16.365188
| 10.111497
| 1.959687
| -2.024224
| 2.03978
| -2.002618
| 5.660605
| -0.136604
| 2.514862
| 3.572534
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.322995
| 3.322995
| 1.984044
| 1.984044
| -1.61
| 88,995.92885
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.794363
| 32.104108
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 12.524788
| 6.420822
| 32.104108
| 12.841643
| 0
| 24.30408
| 31.227818
| 5.106527
| 0
| 0
| 10.317322
| 18.185922
| 0
| -0.729064
| 0
| 23.565363
| 2.160458
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 1
| 1
| 1
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| 2
| 0
|
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
|
1,435
| 10.341415
| 10.341415
| 0.293108
| -0.695175
| 0.240607
| 322.489
| 288.217
| 322.250795
| 132
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.956522
| 1.73913
| 2.478261
| 16.365189
| 10.105186
| 1.963778
| -2.024318
| 2.062949
| -2.002621
| 5.660197
| -0.136654
| 2.514862
| 3.454928
| 355.898287
| 17.175516
| 14.622302
| 14.622302
| 11.163902
| 9.04625
| 9.04625
| 5.929916
| 5.929916
| 3.634163
| 3.634163
| 2.233855
| 2.233855
| -1.35
| 88,995.92885
| 21.65
| 17.010981
| 18.601699
| 141.354332
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 75.483966
| 32.104108
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 83.656741
| 0
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| 0
| 0
| 0
| 0
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| 0
| 22.286326
| 4.794537
| 0
| 77.552775
| 36.456121
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 6.103966
| 6.420822
| 51.366573
| 12.841643
| 0
| 18.22806
| 25.151798
| 5.106527
| 0
| 0
| 10.341415
| 18.217619
| 0
| -0.695175
| 0
| 22.471508
| 2.164634
| 0
| 0.65
| 23
| 2
| 3
| 0
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| 0
| 0
| 0
| 2
| 2
| 3
| 15
| 0
| 0
| 0
| 0
| 5.4115
| 97.5236
| 1
| 1
| 1
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| 0
| 0
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| 1
| 1
| 1
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| 5
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| 5
| 0
|
CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O
|
1,436
| 10.364324
| 10.364324
| 0.19229
| -0.686418
| 0.144523
| 340.504
| 304.216
| 340.26136
| 140
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.958333
| 1.625
| 2.25
| 17.111584
| 10.069471
| 2.020754
| -2.065625
| 2.10215
| -2.059593
| 5.660189
| -0.266658
| 2.567653
| 3.442973
| 336.53055
| 17.882623
| 15.290063
| 15.290063
| 11.701907
| 9.556497
| 9.556497
| 6.359983
| 6.359983
| 4.061977
| 4.061977
| 2.564757
| 2.564757
| -1.13
| 153,709.953303
| 22.87
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| 17.227435
| 147.086775
| 5.106527
| 6.103966
| 0
| 0
| 0
| 5.969305
| 10.051773
| 4.887571
| 0
| 0
| 82.594391
| 25.683286
| 6.420822
| 0
| 20.045871
| 5.969305
| 0
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| 0
| 24.30408
| 0
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| 0
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| 0
| 22.437034
| 9.682108
| 0
| 90.394418
| 24.30408
| 0
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| 0
| 66.76
| 5.969305
| 4.794537
| 0
| 6.103966
| 6.420822
| 38.52493
| 38.52493
| 0
| 18.22806
| 17.887328
| 10.363763
| 0
| 0
| 14.820967
| 17.362354
| 0
| -0.686418
| 0
| 21.343512
| 2.159585
| 0
| 0.75
| 24
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 17
| 0
| 0
| 0
| 0
| 6.1328
| 99.1126
| 1
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| 0
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| 0
| 0
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| 1
| 1
| 1
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| 8
| 0
|
CCCCCC(C=CC=CCCCCCCCCCC(=O)O)OO
|
1,437
| 10.32613
| 10.32613
| 0.231708
| -0.737566
| 0.145453
| 334.456
| 304.216
| 334.214409
| 134
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1
| 1.708333
| 2.375
| 17.111577
| 10.177078
| 1.990182
| -2.032798
| 2.017219
| -2.043635
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| -0.264336
| 2.567653
| 3.752547
| 444.555202
| 17.882623
| 14.511524
| 14.511524
| 11.701907
| 8.505987
| 8.505987
| 5.272449
| 5.272449
| 3.118206
| 3.118206
| 1.833765
| 1.833765
| -1.91
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| 22.09
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| 145.017966
| 5.106527
| 6.103966
| 0
| 0
| 0
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| 10.051773
| 4.887571
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| 67.683938
| 38.52493
| 6.420822
| 0
| 20.045871
| 5.969305
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| 0
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| 0
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| 0
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| 22.437034
| 9.682108
| 0
| 51.869489
| 60.760201
| 0
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| 0
| 66.76
| 5.969305
| 4.794537
| 0
| 12.524788
| 12.841643
| 25.683286
| 0
| 0
| 42.532141
| 30.039368
| 10.363763
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| 17.272668
| 0
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| 0
| 24.692792
| 2.062173
| 0
| 0.45
| 24
| 2
| 4
| 0
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| 0
| 3
| 2
| 4
| 14
| 0
| 0
| 0
| 0
| 5.4608
| 98.8306
| 1
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| 0
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| 1
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| 0
| 1
| 0
|
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
|
1,438
| 10.329058
| 10.329058
| 0.219439
| -0.734293
| 0.132583
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1
| 1.708333
| 2.375
| 17.111584
| 10.11052
| 2.019122
| -2.065043
| 2.069344
| -2.059551
| 5.660607
| -0.266658
| 2.567653
| 3.696883
| 407.861911
| 17.882623
| 14.771037
| 14.771037
| 11.701907
| 8.856157
| 8.856157
| 5.652876
| 5.652876
| 3.439642
| 3.439642
| 2.059601
| 2.059601
| -1.65
| 153,709.953303
| 22.35
| 17.699934
| 16.715932
| 145.707569
| 5.106527
| 6.103966
| 0
| 0
| 0
| 5.969305
| 10.051773
| 4.887571
| 0
| 0
| 74.794363
| 32.104108
| 6.420822
| 0
| 20.045871
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.437034
| 9.682108
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 66.76
| 5.969305
| 4.794537
| 0
| 12.524788
| 6.420822
| 44.945751
| 0
| 0
| 30.380101
| 30.039368
| 10.363763
| 0
| 0
| 14.764112
| 17.309485
| 0
| -0.734293
| 0
| 23.511718
| 2.148979
| 0
| 0.55
| 24
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 15
| 0
| 0
| 0
| 0
| 5.6848
| 98.9246
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
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| 7
| 0
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| 0
| 0
| 2
| 0
|
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
|
1,439
| 12.069476
| 12.069476
| 0.023859
| -0.808983
| 0.319407
| 350.455
| 320.215
| 350.209324
| 140
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.16
| 1.92
| 2.6
| 16.365248
| 9.899044
| 2.386298
| -2.152262
| 2.328776
| -2.179528
| 5.899509
| -0.136689
| 2.817703
| 2.491753
| 506.215902
| 18.65649
| 15.024585
| 15.024585
| 11.951596
| 9.238955
| 9.238955
| 6.697238
| 6.697238
| 4.581986
| 4.581986
| 3.110177
| 3.110177
| -1.75
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| 21.293011
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| 149.361148
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| 5.783245
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| 37.993441
| 31.759307
| 31.098277
| 6.103966
| 24.596666
| 17.535795
| 0
| 0
| 11.835812
| 70.815098
| 0
| 24.30408
| 0
| 0
| 0
| 0
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| 0
| 33.852816
| 14.383612
| 11.835812
| 64.711132
| 24.30408
| 0
| 0
| 0
| 91.67
| 12.073272
| 19.490139
| 0
| 36.243945
| 25.683286
| 19.262465
| 6.07602
| 6.07602
| 12.15204
| 6.923737
| 5.106527
| 0
| 0
| 34.352348
| 18.667353
| 0
| -1.354872
| 0
| 11.751241
| 2.083929
| 0
| 0.65
| 25
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 2
| 5
| 12
| 1
| 0
| 1
| 1
| 3.4593
| 96.1436
| 1
| 1
| 1
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| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
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| 3
| 0
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| 0
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| 0
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| 2
| 1
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(=O)C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O
|
1,440
| 11.863882
| 11.863882
| 0.074076
| -0.794868
| 0.284638
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.04
| 1.8
| 2.48
| 16.36531
| 9.893111
| 2.388679
| -2.185878
| 2.358649
| -2.197234
| 5.890786
| -0.136645
| 2.817703
| 2.476829
| 468.706971
| 18.65649
| 15.140901
| 15.140901
| 11.951596
| 9.392383
| 9.392383
| 6.887213
| 6.887213
| 4.783312
| 4.783312
| 3.299751
| 3.299751
| -1.46
| 271,685.710636
| 21.582481
| 11.984622
| 8.453347
| 149.993859
| 15.319582
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 37.993441
| 37.677213
| 25.180371
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 11.835812
| 76.919065
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 11.835812
| 64.711132
| 24.30408
| 0
| 0
| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 24.039879
| 32.104108
| 19.262465
| 0
| 12.15204
| 12.15204
| 6.923737
| 5.106527
| 0
| 0
| 22.316898
| 28.893195
| 0
| -1.040967
| 0
| 11.903912
| 2.093628
| 0
| 0.7
| 25
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 12
| 1
| 0
| 1
| 1
| 3.2511
| 97.1434
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
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| 0
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| 3
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| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O
|
1,441
| 11.462444
| 11.462444
| 0.200627
| -0.734452
| 0.201933
| 318.457
| 288.217
| 318.219495
| 128
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.826087
| 1.521739
| 2.217391
| 16.365154
| 10.126912
| 1.938952
| -1.923511
| 2.006
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| -0.136641
| 2.514862
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| 428.16774
| 17.175516
| 14.246473
| 14.246473
| 11.163902
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| 8.542652
| 5.410869
| 5.410869
| 3.195139
| 3.195139
| 1.88738
| 1.88738
| -1.9
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| 21.1
| 16.470162
| 18.050385
| 140.032017
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| 5.783245
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| 0
| 5.969305
| 9.589074
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| 0
| 62.297521
| 38.180128
| 12.841643
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| 14.695602
| 11.75255
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| 0
| 64.711132
| 0
| 48.608161
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| 0
| 0
| 0
| 0
| 16.859078
| 9.589074
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| 64.711132
| 48.608161
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| 0
| 0
| 54.37
| 5.969305
| 9.589074
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| 12.204067
| 12.841643
| 38.52493
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| 6.07602
| 24.30408
| 25.151798
| 5.106527
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| 0
| 21.775003
| 8.488446
| 0
| -0.533825
| 0
| 22.972918
| 2.130791
| 0
| 0.5
| 23
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 0
| 0
| 0
| 5.3957
| 96.4298
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
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| 0
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| 8
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O
|
1,442
| 11.882733
| 11.882733
| 0.104153
| -0.751235
| 0.331177
| 316.441
| 288.217
| 316.203845
| 126
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.173913
| 1.956522
| 2.695652
| 16.365156
| 9.971355
| 2.20349
| -2.058346
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| -2.010503
| 6.069608
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| 2.864645
| 2.379263
| 495.016176
| 16.916003
| 14.039367
| 14.039367
| 11.147066
| 8.6082
| 8.6082
| 5.868877
| 5.868877
| 3.868224
| 3.868224
| 2.50938
| 2.50938
| -1.9
| 133,512.521937
| 19.147393
| 11.638991
| 8.339511
| 139.026186
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| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 56.221501
| 38.180128
| 17.911832
| 0
| 14.695602
| 11.75255
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| 0
| 5.917906
| 58.29031
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| 48.105245
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| 0
| 0
| 0
| 0
| 0
| 16.859078
| 9.589074
| 5.917906
| 58.29031
| 48.105245
| 0
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| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 18.121973
| 6.420822
| 24.835569
| 19.262465
| 6.07602
| 30.380101
| 12.999757
| 5.106527
| 0
| 0
| 22.301681
| 8.572359
| 0.853637
| -0.495678
| 0
| 20.912502
| 2.188833
| 0
| 0.5
| 23
| 1
| 3
| 1
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| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 11
| 0
| 0
| 0
| 1
| 5.0056
| 94.2458
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| 1
| 2
| 1
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| 8
| 0
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| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
|
1,443
| 12.219266
| 12.219266
| 0.048212
| -0.802673
| 0.352636
| 380.525
| 344.237
| 380.256274
| 154
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.296296
| 2
| 2.62963
| 16.365294
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| 5.844205
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| 2.862411
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| 534.821227
| 20.449383
| 16.933794
| 16.933794
| 12.685576
| 10.126363
| 10.126363
| 8.336574
| 8.336574
| 5.541879
| 5.541879
| 3.53349
| 3.53349
| -1.46
| 554,137.099086
| 23.579154
| 11.398372
| 7.974603
| 162.723744
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
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| 0
| 57.916935
| 31.098277
| 24.677455
| 12.207933
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| 0
| 17.250803
| 84.345717
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 17.250803
| 72.137785
| 24.30408
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| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 35.875691
| 19.262465
| 19.262465
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| 6.07602
| 32.075535
| 6.923737
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| 0
| 22.713479
| 29.376071
| -0.236492
| -1.313978
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| 11.188034
| 6.189552
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| 0.727273
| 27
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 12
| 1
| 0
| 1
| 1
| 3.8872
| 106.3074
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| 2
| 2
| 0
| 0
| 0
| 0
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| 1
| 1
| 2
| 1
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| 2
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| 1
| 0
|
CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
|
1,444
| 9.488246
| 9.488246
| 0.802455
| -0.863379
| 0.398975
| 258.361
| 236.185
| 258.16198
| 102
| 0
| 0.13389
| -0.376687
| 0.376687
| 0.13389
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| 1.526316
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| 1.9023
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| 5.305118
| 0.279543
| 2.419041
| 3.804328
| 398.448677
| 14.347089
| 11.308276
| 11.308276
| 9.201907
| 6.476741
| 6.476741
| 4.01889
| 4.01889
| 2.323277
| 2.323277
| 1.279855
| 1.279855
| -1.74
| 13,326.499527
| 17.26
| 12.710072
| 12.506002
| 116.096434
| 10.213055
| 12.207933
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| 0
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| 0
| 6.578936
| 43.068686
| 43.600175
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| 10.213055
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| 0
| 44.312041
| 0
| 37.461952
| 0
| 23.681737
| 0
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| 0
| 0
| 22.420988
| 0
| 23.681737
| 32.104108
| 37.461952
| 0
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| 0
| 40.46
| 12.207933
| 5.106527
| 0
| 0
| 0
| 19.262465
| 18.917663
| 6.07602
| 12.15204
| 36.839609
| 5.106527
| 0
| 0
| 0
| 18.531362
| 0
| 9.958011
| 0
| 10.617752
| 7.059542
| 0
| 0.411765
| 19
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 8
| 0
| 0
| 0
| 0
| 2.5937
| 80.1846
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| 2
| 2
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| 0
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| 0
| 0
| 4
| 0
|
C=CCCCCCC=CC(C#CC#CC(C=C)O)O
|
1,445
| 9.039715
| 9.039715
| 0.713812
| -0.772771
| 0.391379
| 242.362
| 220.186
| 242.167065
| 96
| 0
| 0.133629
| -0.376687
| 0.376687
| 0.133629
| 1
| 1.777778
| 2.5
| 16.264455
| 10.129465
| 1.847131
| -1.932821
| 2.033451
| -1.93893
| 5.287214
| 0.280947
| 2.393405
| 3.524187
| 367.884948
| 13.476845
| 10.990819
| 10.990819
| 8.80806
| 6.358336
| 6.358336
| 3.853868
| 3.853868
| 2.25982
| 2.25982
| 1.251927
| 1.251927
| -1.7
| 9,104.514234
| 16.3
| 13.365359
| 12.36993
| 111.3022
| 5.106527
| 6.103966
| 0
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| 0
| 0
| 0
| 0
| 0
| 6.578936
| 49.144706
| 37.524155
| 6.420822
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| 5.106527
| 0
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| 0
| 44.628896
| 0
| 37.461952
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 23.681737
| 38.52493
| 37.461952
| 0
| 0
| 0
| 20.23
| 6.103966
| 0
| 0
| 0
| 6.420822
| 12.841643
| 25.338485
| 0
| 6.07602
| 48.991649
| 5.106527
| 0
| 0
| 0
| 9.039715
| 0
| 10.725604
| 0
| 13.450913
| 7.117102
| 0
| 0.411765
| 18
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 8
| 0
| 0
| 0
| 0
| 3.6229
| 78.7948
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 3
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| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
C=CCCCCCC=CCC#CC#CC(C=C)O
|
1,446
| 12.347912
| 12.347912
| 0.142466
| -0.830193
| 0.599725
| 361.482
| 330.234
| 361.225308
| 144
| 0
| 0.33074
| -0.477882
| 0.477882
| 0.33074
| 1.115385
| 1.807692
| 2.461538
| 16.552322
| 9.875434
| 2.439151
| -2.2404
| 2.326491
| -2.380862
| 5.86019
| -0.143008
| 2.853624
| 2.266058
| 629.922335
| 19.26722
| 16.325914
| 16.325914
| 12.290601
| 9.414413
| 9.414413
| 7.687842
| 7.687842
| 5.308989
| 5.308989
| 3.823813
| 3.823813
| -1.88
| 469,264.262361
| 20.432132
| 9.171684
| 5.306589
| 155.948279
| 9.84339
| 12.145807
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| 0
| 11.938611
| 9.694447
| 4.794537
| 0
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| 23.298249
| 72.543768
| 11.491011
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| 19.432465
| 11.938611
| 0
| 4.89991
| 5.917906
| 64.518211
| 14.095344
| 34.947374
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| 0
| 0
| 0
| 48.186199
| 14.325937
| 5.917906
| 52.372404
| 34.947374
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| 0
| 66.84
| 5.969305
| 14.695602
| 0
| 24.033019
| 18.414748
| 31.256391
| 5.573105
| 0
| 31.995011
| 19.075777
| 4.736863
| 5.678132
| 0
| 25.683748
| 9.343134
| 2.858681
| -0.833043
| -0.20531
| 10.347822
| 4.104753
| 3.855417
| 0.619048
| 26
| 1
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 1
| 5
| 2
| 0
| 1
| 1
| 2
| 3.716
| 101.7798
| 1
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| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
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| 1
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| 0
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| 0
| 4
| 0
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| 1
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| 0
| 0
| 0
|
CC1=CCCC(=CCCC(=CC2C(CC1)C(C(=O)O2)N(C)C)C)C(=O)O
|
1,447
| 10.324581
| 10.324581
| 0.334665
| -0.662694
| 0.314988
| 280.452
| 248.196
| 280.24023
| 116
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.7
| 1.05
| 1.4
| 16.365132
| 10.040635
| 1.965071
| -2.023009
| 2.127022
| -1.929474
| 5.660169
| -0.136653
| 2.42555
| 2.959146
| 252.634062
| 14.891059
| 13.039414
| 13.039414
| 9.770056
| 8.423513
| 8.423513
| 5.694057
| 5.694057
| 3.711756
| 3.711756
| 2.447831
| 2.447831
| -0.97
| 22,676.463752
| 19.03
| 16.085463
| 17.03
| 124.898248
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 12.343784
| 70.629038
| 12.841643
| 12.841643
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.312324
| 0
| 0
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 12.343784
| 96.312324
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 19.262465
| 70.629038
| 0
| 0
| 5.920434
| 11.529877
| 0
| 0
| 10.324581
| 8.508695
| 0
| 2.024845
| 0
| 22.808546
| 0
| 0
| 0.833333
| 20
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 15
| 0
| 0
| 0
| 0
| 5.5557
| 85.7238
| 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
| 1
| 0
| 0
| 0
| 0
| 13
| 0
|
C#CCCCCCCCCCCCCCCCC(=O)O
|
1,448
| 12.191735
| 12.191735
| 0.038066
| -0.806929
| 0.400615
| 386.488
| 356.248
| 386.209324
| 152
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.214286
| 1.964286
| 2.678571
| 16.365289
| 9.897398
| 2.386249
| -2.164031
| 2.330518
| -2.185188
| 5.844205
| -0.136657
| 2.94027
| 1.824761
| 679.492915
| 20.35516
| 16.113438
| 16.113438
| 13.469234
| 9.949513
| 9.949513
| 7.391223
| 7.391223
| 5.178002
| 5.178002
| 3.571187
| 3.571187
| -2.24
| 1,679,046.961171
| 22.053368
| 11.568685
| 7.408369
| 165.956127
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 54.635916
| 37.66756
| 24.677455
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 11.835812
| 57.153684
| 0
| 60.199367
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 16.009896
| 11.835812
| 44.088381
| 54.635916
| 0
| 0
| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 30.4607
| 25.683286
| 11.984273
| 0
| 12.15204
| 42.483876
| 0
| 5.106527
| 0
| 0
| 22.68443
| 29.044712
| 1.163834
| -1.346788
| 9.942519
| 9.344626
| 0
| 0
| 0.478261
| 28
| 3
| 5
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 3
| 5
| 11
| 1
| 0
| 1
| 2
| 3.3036
| 107.7644
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
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| 0
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| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1C(C(C(C1=O)CC=CCCCC(=O)O)C=CC(CCC2=CC=CC=C2)O)O
|
1,449
| 11.05945
| 11.05945
| 0.105213
| -0.900899
| 0.728371
| 364.529
| 332.273
| 364.24023
| 144
| 0
| 0.130336
| -0.490434
| 0.490434
| 0.130336
| 1.111111
| 1.925926
| 2.703704
| 16.489682
| 9.531567
| 2.605571
| -2.516573
| 2.636869
| -2.496199
| 5.410604
| -0.06465
| 3.277916
| 1.396474
| 771.018814
| 18.648054
| 16.545332
| 16.545332
| 13.038755
| 11.036061
| 11.036061
| 9.799881
| 9.799881
| 8.693304
| 8.693304
| 7.083831
| 7.083831
| -1.46
| 2,844,421.623301
| 17.625808
| 6.278194
| 2.578179
| 163.248983
| 9.84339
| 11.350563
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 18.910539
| 105.221571
| 5.41499
| 6.103966
| 9.84339
| 0
| 0
| 0
| 17.250803
| 88.754877
| 0
| 29.326004
| 0
| 18.093296
| 4.736863
| 0
| 5.749512
| 0
| 16.811545
| 6.420822
| 29.594587
| 81.755941
| 18.199101
| 0
| 0
| 0
| 29.46
| 5.601051
| 5.106527
| 0
| 5.41499
| 23.857685
| 37.85362
| 37.66756
| 5.563451
| 0
| 31.043273
| 11.160213
| 6.249424
| 0
| 0
| 11.05945
| 2.039052
| 5.701259
| 6.880257
| 17.645159
| 2.258734
| 0
| 0.68
| 27
| 1
| 2
| 4
| 0
| 4
| 1
| 0
| 1
| 2
| 1
| 2
| 2
| 3
| 0
| 3
| 5
| 5.2284
| 107.7258
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
|
1,450
| 11.009199
| 11.009199
| 0.067164
| -0.994574
| 0.726175
| 375.509
| 342.245
| 375.240959
| 150
| 0
| 0.344089
| -0.478646
| 0.478646
| 0.344089
| 1.148148
| 1.888889
| 2.62963
| 16.637909
| 9.462855
| 2.617502
| -2.585755
| 2.668767
| -2.534665
| 5.959818
| -0.141695
| 2.843857
| 1.558212
| 696.426347
| 19.449383
| 16.831499
| 16.831499
| 12.672287
| 10.513626
| 10.513626
| 10.02103
| 10.02103
| 8.909319
| 8.909319
| 7.056874
| 7.056874
| -1.36
| 1,151,918.58829
| 18.978129
| 6.330217
| 2.843961
| 161.403004
| 15.050643
| 0
| 0
| 6.606882
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 24.576292
| 92.950029
| 0
| 11.312736
| 19.845181
| 11.68099
| 0
| 0
| 33.739412
| 77.738835
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 34.101978
| 9.632126
| 28.583699
| 72.137785
| 16.804837
| 0
| 0
| 0
| 79.12
| 11.570356
| 9.901065
| 0
| 17.436863
| 17.753718
| 44.236615
| 18.414748
| 0
| 0
| 32.002944
| 9.944116
| 0
| 0
| 15.575355
| 23.77406
| 2.113979
| 1.038923
| 0
| 10.804426
| 6.443258
| 0
| 0.818182
| 27
| 2
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 2
| 5
| 3
| 3
| 0
| 3
| 4
| 4.1574
| 103.3496
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=NOCC(=O)O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
|
1,451
| 12.100225
| 12.100225
| 0.019381
| -0.815094
| 0.310103
| 368.47
| 336.214
| 368.219889
| 148
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.230769
| 1.961538
| 2.615385
| 16.365345
| 9.897698
| 2.386203
| -2.164533
| 2.330529
| -2.184846
| 5.844162
| -0.136658
| 2.810994
| 2.474542
| 496.529874
| 19.526733
| 15.458358
| 15.458358
| 12.307438
| 9.429074
| 9.429074
| 7.146875
| 7.146875
| 4.728188
| 4.728188
| 3.234361
| 3.234361
| -1.5
| 373,991.517892
| 22.540816
| 11.989796
| 8.738185
| 154.788093
| 20.42611
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 24.30408
| 45.448667
| 24.677455
| 18.311899
| 30.015184
| 11.75255
| 0
| 0
| 11.835812
| 76.602209
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 50.490559
| 9.589074
| 11.835812
| 58.29031
| 24.30408
| 0
| 0
| 0
| 115.06
| 18.177238
| 24.908657
| 0
| 36.564667
| 38.52493
| 0
| 0
| 19.075777
| 12.15204
| 0
| 5.106527
| 0
| 0
| 22.552381
| 37.912443
| 0
| -1.407545
| 0
| 9.231901
| 1.710819
| 0
| 0.7
| 26
| 4
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 12
| 1
| 0
| 1
| 1
| 2.2219
| 98.5332
| 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
| 2
| 0
| 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
| 1
| 0
|
CC(CCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O)O
|
1,452
| 10.463754
| 10.463754
| 0.109595
| -0.800979
| 0.264885
| 370.486
| 336.214
| 370.235539
| 150
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.115385
| 1.846154
| 2.5
| 16.365411
| 9.891869
| 2.388587
| -2.193672
| 2.360043
| -2.201062
| 5.660615
| -0.136609
| 2.810994
| 2.460881
| 459.217759
| 19.526733
| 15.574673
| 15.574673
| 12.307438
| 9.582502
| 9.582502
| 7.336849
| 7.336849
| 4.929514
| 4.929514
| 3.423935
| 3.423935
| -1.21
| 373,991.517892
| 22.830339
| 12.226497
| 8.940255
| 155.420805
| 25.532637
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 24.30408
| 51.366573
| 18.759549
| 24.415866
| 30.327174
| 5.969305
| 0
| 0
| 11.835812
| 82.706176
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 55.917808
| 4.794537
| 11.835812
| 58.29031
| 24.30408
| 0
| 0
| 0
| 118.22
| 24.281204
| 25.220647
| 0
| 24.3606
| 38.52493
| 6.420822
| 0
| 19.075777
| 12.15204
| 0
| 5.106527
| 0
| 0
| 10.463754
| 48.194217
| 0
| -1.118829
| 0
| 9.407006
| 1.720518
| 0
| 0.75
| 26
| 5
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 5
| 6
| 12
| 1
| 0
| 1
| 1
| 2.0137
| 99.533
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O
|
1,453
| 6.181497
| 6.181497
| 0.369939
| 0.369939
| 0.417406
| 423.723
| 406.587
| 422.024327
| 140
| 0
| 0.15647
| -0.496708
| 0.496708
| 0.15647
| 0.703704
| 1.296296
| 1.851852
| 35.497912
| 10.141951
| 2.073529
| -2.112074
| 2.327891
| -1.989462
| 6.366772
| 0.302359
| 2.672671
| 1.572526
| 890.795441
| 19.225404
| 14.546355
| 16.814141
| 13.062882
| 8.175442
| 9.309336
| 5.740982
| 6.962582
| 3.858466
| 4.749098
| 2.394311
| 3.125951
| -2.07
| 1,364,473.290089
| 19.68498
| 9.225548
| 5.225392
| 172.890852
| 14.210589
| 24.712788
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 65.134655
| 35.392371
| 6.066367
| 22.177697
| 14.210589
| 34.80282
| 0
| 0
| 0
| 13.213764
| 7.109798
| 86.858474
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 34.80282
| 7.109798
| 13.213764
| 0
| 11.126903
| 60.663671
| 15.0679
| 0
| 0
| 27.69
| 0
| 0
| 0
| 0
| 45.530199
| 11.126903
| 0
| 37.441633
| 30.331835
| 0
| 49.013409
| 16.632416
| 18.396719
| 0
| 1.489601
| 2.012618
| 1.787921
| 18.476776
| 0
| 0.776216
| 1.594399
| 0.142857
| 27
| 0
| 3
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 0
| 6
| 7
| 0
| 0
| 0
| 3
| 6.8134
| 109.572
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl
|
1,454
| 11.298707
| 11.298707
| 0.424722
| -0.487407
| 0.522737
| 187.158
| 182.118
| 187.038176
| 68
| 0
| 0.446165
| -0.295104
| 0.446165
| 0.295104
| 1.285714
| 2.142857
| 3.071429
| 16.505529
| 10.281721
| 2.054826
| -1.957835
| 2.097493
| -2.061527
| 5.761525
| 0.388071
| 2.60851
| 2.723667
| 668.179462
| 9.543606
| 7.044889
| 7.044889
| 6.860173
| 4.083081
| 4.083081
| 2.889004
| 2.889004
| 2.070679
| 2.070679
| 1.453748
| 1.453748
| -2.17
| 3,560.615696
| 7.25433
| 2.411887
| 0.806358
| 77.588219
| 0
| 0
| 0
| 5.647177
| 0
| 5.756063
| 9.507073
| 9.195232
| 0
| 0
| 17.289397
| 12.132734
| 0
| 17.230245
| 4.523095
| 16.680579
| 0
| 14.541336
| 0
| 0
| 0
| 41.012912
| 0
| 0
| 5.756063
| 0
| 0
| 0
| 14.541336
| 0
| 0
| 0
| 39.779944
| 0
| 16.680579
| 0
| 60.4
| 5.756063
| 4.794537
| 0
| 0
| 11.163878
| 5.516701
| 10.597538
| 6.066367
| 18.199101
| 14.663737
| 0
| 5.931631
| 0
| 15.43917
| 3.581334
| 1.870602
| -0.487407
| 7.324161
| 1.507176
| 0
| 0
| 0
| 14
| 0
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 0
| 5
| 0
| 0
| 0
| 0
| 3
| 0.8357
| 49.029
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)N=CC3=NOC(=O)N23
|
1,455
| 10.163023
| 10.163023
| 0.364326
| -1.115364
| 0.553756
| 280.323
| 264.195
| 280.109944
| 106
| 0
| 0.110194
| -0.389965
| 0.389965
| 0.110194
| 0.809524
| 1.52381
| 2.285714
| 16.360203
| 9.820597
| 2.335265
| -2.312163
| 2.360138
| -2.379805
| 5.997567
| -0.068216
| 2.505543
| 2.04284
| 840.355892
| 14.560113
| 11.399601
| 11.399601
| 10.147867
| 7.134475
| 7.134475
| 5.760739
| 5.760739
| 4.483515
| 4.483515
| 3.321979
| 3.321979
| -1.94
| 98,540.502349
| 12.774602
| 4.530921
| 1.858776
| 121.631371
| 15.319582
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 44.804534
| 6.420822
| 6.103966
| 15.319582
| 21.544897
| 0
| 0
| 0
| 24.732721
| 0
| 59.65784
| 0
| 0
| 0
| 0
| 0
| 0
| 27.527515
| 6.420822
| 0
| 17.230869
| 48.530937
| 0
| 21.544897
| 0
| 60.69
| 18.311899
| 15.319582
| 0
| 0
| 6.420822
| 27.285576
| 5.386224
| 0
| 24.265468
| 24.265468
| 0
| 0
| 0
| 0
| 34.38323
| 1.651976
| 0
| 16.170286
| -2.705492
| 0
| 0
| 0.222222
| 21
| 3
| 3
| 1
| 0
| 1
| 3
| 0
| 3
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 2.3043
| 82.1314
| 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
| 3
| 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
|
C1C(C(C(C2=C1C3=CC4=CC=CC=C4C=C3C=C2)O)O)O
|
1,456
| 10.933168
| 10.933168
| 0.24994
| -1.444029
| 0.697553
| 323.353
| 302.185
| 323.159354
| 126
| 0
| 0.176403
| -0.393554
| 0.393554
| 0.176403
| 1.347826
| 2.043478
| 2.652174
| 16.615758
| 9.777327
| 2.686867
| -2.436641
| 2.514328
| -2.609871
| 5.80893
| -0.201124
| 3.015883
| 2.253728
| 747.842895
| 17.043606
| 13.516286
| 13.516286
| 10.725511
| 7.228462
| 7.228462
| 6.20254
| 6.20254
| 5.245236
| 5.245236
| 3.343792
| 3.343792
| -1.81
| 158,517.830487
| 16.062092
| 4.841007
| 1.784189
| 132.62524
| 25.420448
| 29.150089
| 17.190026
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 20.771212
| 7.109798
| 12.934202
| 19.686781
| 16.981741
| 0
| 19.519035
| 0
| 43.802265
| 19.450347
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 60.754838
| 15.198712
| 0
| 20.771212
| 12.65464
| 0
| 11.163878
| 0
| 128.54
| 23.031054
| 10.213055
| 0
| 12.424745
| 11.163878
| 0
| 19.764438
| 25.338311
| 0
| 14.951936
| 15.207393
| 13.311013
| 0
| 12.375271
| 20.538629
| 2.922923
| 0.24994
| 0
| 2.01117
| 4.689963
| 1.484423
| 0.642857
| 23
| 4
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 3
| 9
| 3
| 0
| 1
| 1
| 3
| -0.3716
| 81.38
| 0
| 2
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 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(C(OC(C1(C)OC)(C)N2C=NC3=C(N=CN=C32)N)CO)O
|
1,457
| 13.889843
| 13.889843
| 0.310459
| -5.28681
| 0.458074
| 390.153
| 377.049
| 390.002946
| 136
| 0
| 0.480704
| -0.349062
| 0.480704
| 0.349062
| 1.375
| 2.041667
| 2.625
| 31.270249
| 10.188942
| 2.398478
| -2.172073
| 2.573009
| -2.313885
| 7.602393
| -0.034933
| 2.746305
| 2.012791
| 802.00881
| 18.120956
| 11.719949
| 13.508803
| 10.966946
| 6.319508
| 9.34525
| 4.73484
| 7.564502
| 2.934996
| 5.086712
| 1.989515
| 3.58868
| -1.17
| 122,927.356103
| 19.158667
| 6.982788
| 5.163142
| 132.210688
| 19.417098
| 18.503543
| 0
| 0
| 5.559267
| 21.335138
| 18.869363
| 18.315049
| 4.310631
| 0
| 0
| 0
| 18.684032
| 6.606882
| 41.771988
| 15.645394
| 0
| 9.551078
| 0
| 24.924365
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 4.390415
| 0
| 15.645394
| 43.113837
| 22.701338
| 0
| 12.648723
| 21.852285
| 0
| 0
| 0
| 177.38
| 52.004829
| 23.109586
| 0
| 6.420822
| 0
| 16.83031
| 0
| 0
| 4.983979
| 8.834379
| 19.417098
| 49.575633
| 0
| 50.514441
| 0
| -1.485496
| 0
| 1.025417
| -3.414532
| -0.857591
| -10.413428
| 0.555556
| 24
| 4
| 12
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 15
| 6
| 0
| 1
| 1
| 2
| -0.6115
| 73.6521
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 0
| 0
|
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F
|
1,458
| 11.738886
| 11.738886
| 0.1907
| -5.561104
| 0.32525
| 475.184
| 459.056
| 475.005916
| 162
| 0
| 0.489543
| -0.381731
| 0.489543
| 0.381731
| 1.103448
| 1.827586
| 2.517241
| 31.29809
| 10.224066
| 2.411211
| -2.183147
| 2.659
| -2.160793
| 7.661517
| -0.02047
| 3.160533
| 1.583149
| 1,039.45873
| 21.449383
| 14.285159
| 16.968441
| 13.352685
| 7.719515
| 12.240702
| 5.759808
| 10.179778
| 3.621934
| 7.424554
| 2.575358
| 5.624584
| -1.28
| 1,852,754.968429
| 22.406216
| 8.097906
| 5.874658
| 161.629862
| 30.044177
| 18.071922
| 11.46504
| 0
| 0
| 23.468091
| 9.090847
| 28.64708
| 8.621263
| 0
| 0
| 12.841643
| 0
| 19.038168
| 51.150664
| 40.449832
| 0
| 19.519035
| 0
| 25.173511
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.468091
| 51.80353
| 31.577018
| 0
| 19.069544
| 12.65464
| 0
| 11.163878
| 0
| 238.67
| 42.406841
| 18.588556
| 0
| 5.817863
| 24.005521
| 0
| 12.65464
| 4.5671
| 0
| 28.096945
| 25.150765
| 52.73375
| 0
| 47.565323
| 0
| 6.525996
| 0.1907
| 0
| 2.299764
| -0.523868
| -16.208333
| 0.5
| 29
| 6
| 16
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 5
| 19
| 8
| 0
| 1
| 1
| 3
| 0.4294
| 92.6961
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
|
1,459
| 11.741227
| 11.741227
| 0.026348
| -5.575637
| 0.323648
| 451.158
| 435.03
| 450.994683
| 154
| 0
| 0.489543
| -0.383484
| 0.489543
| 0.383484
| 1.185185
| 1.851852
| 2.444444
| 31.298089
| 10.22388
| 2.41058
| -2.184047
| 2.658804
| -2.274329
| 7.661508
| -0.024206
| 2.896102
| 1.910321
| 882.357753
| 20.457819
| 13.29898
| 15.982262
| 12.263369
| 7.047444
| 11.568631
| 5.219097
| 9.639067
| 3.086385
| 6.889005
| 2.139621
| 5.188847
| -0.95
| 436,752.394976
| 22.340282
| 8.194187
| 7.181303
| 150.680911
| 30.044177
| 12.045764
| 0
| 0
| 0
| 29.157835
| 9.090847
| 18.489682
| 13.605241
| 0
| 0
| 18.90801
| 6.196844
| 12.710848
| 51.150664
| 29.285954
| 0
| 9.551078
| 0
| 25.173511
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 23.468091
| 41.835573
| 31.577018
| 0
| 19.069544
| 17.057748
| 0
| 0
| 0
| 229.96
| 48.096584
| 23.383094
| 0
| 12.238684
| 6.420822
| 4.5671
| 12.263211
| 0
| 0
| 18.128988
| 25.150765
| 51.62264
| 0
| 50.556307
| 0
| 4.718576
| 0.026348
| 1.379116
| 0.455728
| -0.585972
| -16.256077
| 0.555556
| 27
| 6
| 15
| 0
| 1
| 1
| 0
| 1
| 1
| 11
| 5
| 18
| 8
| 0
| 1
| 1
| 2
| -0.1536
| 85.8701
| 0
| 0
| 0
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
|
1,460
| 11.782898
| 11.782898
| 0.031957
| -5.59131
| 0.259509
| 491.183
| 475.055
| 491.000831
| 168
| 0
| 0.489543
| -0.369248
| 0.489543
| 0.369248
| 1.2
| 1.9
| 2.566667
| 31.29809
| 10.224198
| 2.411299
| -2.184073
| 2.658973
| -2.170517
| 7.661519
| -0.020465
| 3.15233
| 1.615869
| 1,141.350444
| 22.319626
| 14.668844
| 17.352125
| 13.746532
| 7.907241
| 12.428428
| 5.953095
| 10.373065
| 3.699648
| 7.502268
| 2.665892
| 5.715117
| -1.48
| 2,578,933.526814
| 23.188749
| 8.221553
| 5.810629
| 165.791384
| 35.028155
| 11.875078
| 5.516701
| 5.948339
| 0
| 29.027358
| 13.885384
| 18.679123
| 13.605241
| 0
| 0
| 12.841643
| 0
| 19.038168
| 51.150664
| 40.580309
| 0
| 19.519035
| 0
| 25.173511
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 23.468091
| 51.80353
| 31.577018
| 0
| 19.069544
| 11.121857
| 0
| 11.163878
| 0
| 258.64
| 47.966108
| 23.383094
| 0
| 17.112217
| 12.841643
| 0
| 10.89442
| 0
| 0
| 28.096945
| 25.150765
| 52.533166
| 0
| 57.476249
| 0
| 5.169983
| -0.128282
| 0
| 0.578338
| -0.576357
| -16.303098
| 0.5
| 30
| 7
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 6
| 20
| 8
| 0
| 1
| 1
| 3
| -0.2773
| 95.5218
| 0
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2NC(=NC3=O)N
|
1,461
| 10.943367
| 10.943367
| 0.257234
| -4.562013
| 0.675412
| 315.226
| 301.114
| 315.073255
| 114
| 0
| 0.469443
| -0.381731
| 0.469443
| 0.381731
| 1.47619
| 2.238095
| 2.952381
| 31.204463
| 10.182659
| 2.382315
| -2.139439
| 2.433672
| -2.19192
| 7.458577
| -0.006486
| 2.930704
| 1.87584
| 714.926368
| 15.198306
| 11.026448
| 11.920876
| 9.849155
| 6.173532
| 7.703829
| 4.748954
| 5.940926
| 3.299277
| 3.844693
| 2.346352
| 2.956573
| -1.58
| 64,941.460344
| 14.361161
| 5.004642
| 2.759908
| 118.715082
| 20.257354
| 18.071922
| 11.46504
| 0
| 0
| 7.822697
| 9.090847
| 19.516984
| 0
| 0
| 0
| 6.923737
| 6.420822
| 18.535253
| 23.612482
| 24.804438
| 0
| 19.519035
| 0
| 31.780393
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 7.822697
| 41.513791
| 13.825658
| 0
| 19.57246
| 12.65464
| 0
| 11.163878
| 0
| 145.61
| 26.258531
| 4.565048
| 0
| 12.238684
| 11.163878
| 0
| 12.65464
| 11.490837
| 0
| 14.951936
| 24.781101
| 22.980128
| 0
| 29.87595
| 0
| 6.659366
| 0.257234
| 0
| 1.411566
| 1.683324
| -4.562013
| 0.5
| 21
| 4
| 10
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 3
| 11
| 3
| 0
| 1
| 1
| 3
| 0.1938
| 70.8535
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)O
|
1,462
| 5.545703
| 5.545703
| 0.65845
| 0.65845
| 0.395859
| 452.562
| 424.338
| 452.23246
| 172
| 0
| 0.138066
| -0.493889
| 0.493889
| 0.138066
| 0.764706
| 1.382353
| 2.088235
| 16.476051
| 10.167454
| 2.156426
| -2.335444
| 2.284032
| -2.439888
| 5.866147
| 0.312643
| 3.483257
| 1.284841
| 1,443.587973
| 23.070339
| 19.506139
| 19.506139
| 16.657331
| 11.8275
| 11.8275
| 8.851915
| 8.851915
| 6.52796
| 6.52796
| 4.565003
| 4.565003
| -3.84
| 135,539,186.288839
| 20.744771
| 8.499192
| 3.88101
| 197.948514
| 24.504639
| 17.398321
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 74.63508
| 42.993315
| 28.673685
| 4.736863
| 27.754189
| 0
| 24.835824
| 0
| 6.923737
| 44.733489
| 60.663671
| 0
| 28.525224
| 9.636773
| 5.687386
| 5.749512
| 0
| 64.669403
| 0
| 0
| 6.923737
| 60.663671
| 0
| 44.842515
| 0
| 73.07
| 0
| 0
| 0
| 0
| 6.606882
| 76.771052
| 5.687386
| 0
| 37.255573
| 57.147284
| 14.70482
| 5.545703
| 0
| 21.417191
| 0
| 7.27118
| 2.575538
| 20.745107
| 0
| 6.932071
| 2.179878
| 0.259259
| 34
| 2
| 7
| 0
| 1
| 1
| 3
| 2
| 5
| 5
| 2
| 7
| 5
| 0
| 1
| 1
| 6
| 4.9237
| 137.4964
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C
|
1,463
| 11.386153
| 11.386153
| 0.297381
| -0.575159
| 0.638245
| 212.205
| 200.109
| 212.079707
| 82
| 0
| 0.329943
| -0.390255
| 0.390255
| 0.329943
| 1.6
| 2.333333
| 2.866667
| 16.533181
| 10.183142
| 2.315489
| -2.120295
| 2.260802
| -2.309978
| 4.868283
| -0.010097
| 2.462309
| 2.317487
| 453.670416
| 10.999636
| 8.21303
| 8.21303
| 7.075387
| 4.727045
| 4.727045
| 3.616312
| 3.616312
| 2.518129
| 2.518129
| 1.625455
| 1.625455
| -1.4
| 2,964.619661
| 10.12918
| 3.633951
| 1.858507
| 85.130373
| 9.84339
| 6.227901
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 6.923737
| 18.684032
| 12.207933
| 9.84339
| 0
| 0
| 9.551078
| 0
| 31.780393
| 0
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 26.865538
| 4.736863
| 0
| 19.57246
| 21.852285
| 0
| 0
| 0
| 84.32
| 23.580878
| 14.695602
| 0
| 6.103966
| 6.420822
| 0
| 16.83031
| 6.923737
| 0
| 4.983979
| 4.736863
| 6.643155
| 0
| 24.348648
| 9.462599
| -0.961441
| 0
| 1.250127
| 0.352761
| 1.737485
| 0
| 0.555556
| 15
| 2
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 2
| 6
| 1
| 0
| 1
| 1
| 2
| -0.7951
| 51.5305
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(CC(O1)N2C=CC(=O)NC2=O)O
|
1,464
| 12.462851
| 12.462851
| 0.048818
| -0.925858
| 0.372966
| 576.727
| 528.343
| 576.329833
| 230
| 0
| 0.330661
| -0.45798
| 0.45798
| 0.330661
| 1.04878
| 1.829268
| 2.512195
| 16.723615
| 9.429061
| 2.674713
| -2.635224
| 2.696116
| -2.626007
| 5.849962
| -0.315193
| 3.464667
| 1.16192
| 1,075.386853
| 29.319262
| 25.174086
| 25.174086
| 19.407688
| 15.696134
| 15.696134
| 14.298719
| 14.298719
| 12.595308
| 12.595308
| 10.366831
| 10.366831
| -1.52
| 1,515,234,905.603207
| 29.547294
| 10.5795
| 4.602613
| 242.807104
| 33.89737
| 18.814815
| 12.393993
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 13.847474
| 99.370851
| 25.524545
| 17.808984
| 43.486444
| 11.938611
| 0
| 0
| 34.501605
| 127.893253
| 13.71668
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 78.279254
| 33.273389
| 34.501605
| 85.482343
| 11.649125
| 0
| 0
| 0
| 120.75
| 42.276248
| 19.802129
| 0
| 34.739065
| 18.442694
| 63.360499
| 14.033535
| 12.999757
| 0
| 13.847474
| 23.684315
| 28.88948
| 0
| 23.727687
| 23.057538
| 0.220557
| 0.650099
| 0
| 6.351723
| 8.188614
| 1.497635
| 0.875
| 41
| 2
| 9
| 4
| 2
| 6
| 0
| 0
| 0
| 9
| 2
| 9
| 5
| 4
| 1
| 5
| 6
| 3.681
| 147.2846
| 0
| 2
| 1
| 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
| 5
| 0
| 0
| 0
| 2
| 5
| 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
|
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
|
1,465
| 10.977664
| 10.977664
| 0.11677
| -4.686303
| 0.518965
| 331.225
| 317.113
| 331.06817
| 120
| 0
| 0.469445
| -0.393568
| 0.469445
| 0.393568
| 1.454545
| 2.227273
| 2.909091
| 31.204463
| 10.169557
| 2.403389
| -2.159713
| 2.434196
| -2.264413
| 7.458581
| -0.04253
| 3.008927
| 1.888767
| 731.665451
| 15.905413
| 11.180769
| 12.075196
| 10.38716
| 6.320658
| 7.850955
| 4.764861
| 5.956834
| 3.330471
| 3.875886
| 2.403262
| 2.977833
| -1.62
| 112,852.79937
| 15.2824
| 5.539021
| 2.81884
| 123.509316
| 25.363881
| 30.279855
| 11.46504
| 0
| 0
| 7.822697
| 9.090847
| 19.516984
| 0
| 0
| 0
| 0
| 6.420822
| 12.934202
| 28.719009
| 24.804438
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 7.822697
| 53.227201
| 13.825658
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 165.84
| 32.865413
| 9.671576
| 0
| 12.238684
| 11.163878
| 0
| 12.65464
| 4.5671
| 0
| 19.475683
| 20.257354
| 22.753869
| 0
| 29.806559
| 9.277502
| 6.513488
| 0.211549
| 0
| 0.368456
| -0.439564
| -4.686303
| 0.5
| 22
| 5
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 12
| 4
| 0
| 1
| 1
| 3
| -0.8338
| 72.2653
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O
|
1,466
| 9.822267
| 9.822267
| 0.297004
| -0.899454
| 0.558398
| 233.231
| 222.143
| 233.091275
| 88
| 0
| 0.165565
| -0.387562
| 0.387562
| 0.165565
| 1.176471
| 2
| 2.705882
| 16.329494
| 10.161829
| 2.304684
| -2.175108
| 2.270335
| -2.274332
| 5.80813
| 0.037514
| 2.86114
| 2.131443
| 593.393824
| 11.991199
| 8.802084
| 8.802084
| 8.181541
| 5.157161
| 5.157161
| 3.93964
| 3.93964
| 2.91356
| 2.91356
| 2.002871
| 2.002871
| -1.99
| 13,916.583033
| 10.182357
| 3.505194
| 1.398712
| 96.248778
| 20.513822
| 24.051954
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 12.15204
| 0
| 0
| 12.369161
| 10.213055
| 16.981741
| 0
| 19.519035
| 0
| 18.249774
| 5.733667
| 24.80668
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 41.940023
| 0
| 0
| 6.041841
| 24.80668
| 0
| 11.163878
| 0
| 110.08
| 12.207933
| 10.213055
| 0
| 6.041841
| 16.981741
| 0
| 12.65464
| 16.71914
| 0
| 14.951936
| 5.733667
| 1.671389
| 0
| 12.039542
| 19.287866
| 6.710167
| 0.297004
| -0.384907
| 4.378939
| 0
| 0
| 0.3
| 17
| 4
| 7
| 1
| 0
| 1
| 0
| 2
| 2
| 7
| 3
| 7
| 1
| 0
| 0
| 0
| 3
| -0.7588
| 59.926
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C1N2C=NC3=C(N=CN=C32)N)O)O
|
1,467
| 10.088362
| 10.088362
| 0.122913
| -0.466713
| 0.195993
| 362.554
| 324.25
| 362.282095
| 148
| 0
| 0.118633
| -0.507952
| 0.507952
| 0.118633
| 0.846154
| 1.461538
| 2.153846
| 16.269251
| 10.010829
| 2.092925
| -2.114974
| 2.239117
| -2.098739
| 5.384206
| 0.159708
| 2.618647
| 1.978372
| 496.22634
| 19.037323
| 16.498131
| 16.498131
| 12.630229
| 10.470433
| 10.470433
| 7.33682
| 7.33682
| 4.817766
| 4.817766
| 3.188473
| 3.188473
| -1.48
| 495,846.08292
| 22.560783
| 14.664763
| 11.196541
| 159.328517
| 15.319582
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64.021529
| 50.303209
| 11.984273
| 6.103966
| 15.319582
| 0
| 0
| 0
| 0
| 96.498385
| 0
| 35.914593
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.423549
| 6.420822
| 0
| 89.537048
| 30.351141
| 0
| 0
| 0
| 60.69
| 6.103966
| 15.319582
| 0
| 11.499024
| 11.984273
| 32.104108
| 63.144853
| 0
| 0
| 19.075777
| 0
| 0
| 0
| 0
| 29.276644
| 0.606599
| 0.259349
| 4.437782
| 18.999702
| 2.253256
| 0
| 0.652174
| 26
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 15
| 0
| 0
| 0
| 1
| 6.2585
| 109.7004
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 8
| 0
|
CCCCCCCCC=CCCCCCC(CC1=C(C=CC(=C1)O)O)O
|
1,468
| 12.795859
| 12.795859
| 0.006251
| -0.6638
| 0.742214
| 340.375
| 320.215
| 340.131074
| 130
| 0
| 0.177111
| -0.507822
| 0.507822
| 0.177111
| 1.2
| 1.96
| 2.68
| 16.480781
| 9.865285
| 2.3255
| -2.253629
| 2.403302
| -2.257704
| 6.043238
| 0.089351
| 2.553836
| 1.998699
| 862.630502
| 18.137464
| 14.113803
| 14.113803
| 11.879918
| 8.052537
| 8.052537
| 6.394978
| 6.394978
| 4.331731
| 4.331731
| 2.933922
| 2.933922
| -2.95
| 387,442.514009
| 16.892061
| 6.511339
| 3.175148
| 145.370369
| 20.056445
| 29.604929
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 17.715492
| 38.467397
| 17.19327
| 11.481358
| 24.850982
| 5.783245
| 0
| 0
| 0
| 26.186202
| 6.606882
| 58.671314
| 0
| 22.998047
| 4.736863
| 0
| 22.998047
| 0
| 27.709709
| 6.420822
| 0
| 41.250272
| 41.98096
| 0
| 0
| 0
| 86.99
| 5.917906
| 20.114119
| 0
| 29.638662
| 28.860688
| 5.573105
| 24.265468
| 6.066367
| 19.923495
| 0
| 4.736863
| 5.598666
| 0
| 12.795859
| 30.16342
| 2.25377
| -0.570185
| 7.386259
| 2.2737
| 3.931845
| 0
| 0.25
| 25
| 3
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 3
| 5
| 3
| 0
| 0
| 0
| 3
| 3.671
| 93.5799
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C
|
1,469
| 13.635325
| 13.635325
| 0.036311
| -1.546373
| 0.308344
| 542.585
| 508.313
| 542.226431
| 210
| 0
| 0.302596
| -0.47128
| 0.47128
| 0.302596
| 1.230769
| 2.025641
| 2.769231
| 16.774501
| 9.708071
| 2.540076
| -2.509955
| 2.491025
| -2.622127
| 5.951463
| -0.339909
| 3.314557
| 1.2295
| 1,173.442782
| 27.421556
| 21.588833
| 21.588833
| 18.816101
| 13.41624
| 13.41624
| 10.868164
| 10.868164
| 8.786815
| 8.786815
| 6.950013
| 6.950013
| -2.96
| 882,265,099.976547
| 26.272311
| 10.216704
| 4.325327
| 225.52139
| 44.483732
| 18.311899
| 12.393993
| 6.290027
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 6.578936
| 24.275121
| 24.471462
| 36.909598
| 30.525749
| 43.856108
| 17.563871
| 0
| 4.89991
| 11.835812
| 74.762887
| 18.468427
| 54.319061
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 94.327216
| 28.536526
| 11.835812
| 31.246738
| 48.755609
| 0
| 0
| 0
| 147.02
| 55.490012
| 24.908657
| 0
| 23.908767
| 24.456589
| 19.031945
| 11.825532
| 6.07602
| 17.032644
| 24.028458
| 18.947452
| 22.618275
| 0
| 27.150082
| 34.600606
| 2.95398
| -1.155962
| 8.340287
| -3.218666
| 5.211398
| 0
| 0.571429
| 39
| 4
| 11
| 0
| 5
| 5
| 1
| 0
| 1
| 10
| 4
| 11
| 5
| 0
| 3
| 3
| 6
| 0.6148
| 135.8611
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(C(OC(C1O)OC2C(C3CC4C5C(CCN4C(=O)C3=CO2)C6=CC=CC=C6N5)C=C)CO)O
|
1,470
| 9.17537
| 9.17537
| 0.241343
| -0.98875
| 0.299663
| 163.173
| 150.069
| 163.084458
| 66
| 0
| 0.09899
| -0.394649
| 0.394649
| 0.09899
| 0.909091
| 1.272727
| 1.454545
| 16.3409
| 10.097279
| 2.393133
| -2.119777
| 2.127078
| -2.371272
| 4.968707
| 0.012951
| 2.296732
| 2.531117
| 113.750691
| 8.430721
| 6.012469
| 6.012469
| 5.201907
| 3.5427
| 3.5427
| 2.725986
| 2.725986
| 1.995961
| 1.995961
| 1.269584
| 1.269584
| -0.2
| 360.586907
| 8.892593
| 3.464719
| 1.520845
| 64.284928
| 25.742898
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.505378
| 20.42611
| 0
| 0
| 5.316789
| 0
| 24.291614
| 13.213764
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 57.931488
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 92.95
| 24.291614
| 10.213055
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 0
| 38.345093
| 0
| 0
| -1.051574
| -1.9775
| -0.482685
| 0
| 1
| 11
| 5
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 5
| 5
| 2
| 0
| 1
| 1
| 1
| -2.9668
| 36.8969
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(N1)CO)O)O)O
|
1,471
| 10.221134
| 10.221134
| 0.146489
| -3.23777
| 0.256994
| 192
| 176.88
| 192.104877
| 78
| 0
| 0.371476
| -0.559573
| 0.559573
| 0.371476
| 1.307692
| 1.846154
| 2.230769
| 16.546666
| 9.737235
| 2.15185
| -2.191478
| 2.073952
| -2.341601
| 6.556027
| -0.138212
| 1.951693
| 3.41494
| 168.897771
| 10.483128
| 7.257581
| 7.257581
| 5.827186
| 4.140833
| 4.140833
| 3.123321
| 3.123321
| 1.673748
| 1.673748
| 0.905925
| 0.905925
| -0.625065
| 396.193584
| 12.374935
| 5.179563
| 7.726585
| 76.005323
| 25.912263
| 6.041841
| 0
| 0
| 0
| 12.723757
| 4.794537
| 0
| 0
| 0
| 19.161817
| 6.420822
| 0
| 0
| 24.973132
| 12.723757
| 0
| 0
| 5.733667
| 31.624479
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 38.944192
| 4.794537
| 0
| 19.262465
| 0
| 6.320173
| 0
| 0
| 124.01
| 18.765597
| 4.794537
| 0
| 12.740995
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 25.912263
| 0
| 0
| 10.221134
| 33.926255
| 5.184373
| -1.075214
| -0.918538
| 0.899761
| -3.23777
| 0
| 0.833333
| 13
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 7
| 6
| 0
| 0
| 0
| 0
| -1.5156
| 46.6796
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
[B-](CCCCC(C(=O)O)N)(O)(O)O
|
1,472
| 4.186481
| 4.186481
| 0.914907
| 0.914907
| 0.631773
| 156.188
| 148.124
| 156.068748
| 58
| 0
| 0.08856
| -0.254621
| 0.254621
| 0.08856
| 0.666667
| 1.166667
| 1.5
| 14.74825
| 10.233912
| 1.948506
| -1.957599
| 2.103176
| -1.832825
| 5.521284
| 1.247342
| 2.206795
| 2.457149
| 305.23159
| 8.225768
| 6.513229
| 6.513229
| 5.966326
| 3.790962
| 3.790962
| 2.429956
| 2.429956
| 1.592217
| 1.592217
| 1.028549
| 1.028549
| -1.7
| 1,023.952729
| 6.976639
| 3.133048
| 1.320753
| 70.927793
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 12.132734
| 24.265468
| 12.393687
| 11.387856
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 48.79189
| 0
| 11.387856
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 48.79189
| 0
| 11.387856
| 0
| 25.78
| 0
| 0
| 0
| 0
| 0
| 11.387856
| 0
| 12.393687
| 36.398202
| 9.967957
| 0
| 0
| 0
| 8.372963
| 0
| 1.829815
| 0
| 11.594815
| 3.535741
| 0
| 0
| 0
| 12
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2.1436
| 47.468
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=NC(=C1)C2=CC=CC=N2
|
1,473
| 12.587892
| 12.587892
| 0.073465
| -4.036615
| 0.510252
| 423.302
| 409.19
| 423.007631
| 140
| 0
| 0.487995
| -0.423176
| 0.487995
| 0.423176
| 0.851852
| 1.555556
| 2.222222
| 32.248386
| 9.801687
| 2.239488
| -2.075923
| 2.288169
| -2.295398
| 7.947129
| 0.425515
| 3.141661
| 1.90352
| 1,157.630998
| 19.65649
| 13.680368
| 16.129858
| 12.698344
| 7.576139
| 11.422118
| 5.522564
| 10.29272
| 3.616995
| 8.336132
| 2.286117
| 6.238373
| -2.175065
| 1,204,676.335057
| 19.582774
| 7.447317
| 4.225325
| 160.603063
| 10.048045
| 4.209179
| 0
| 9.837253
| 10.023291
| 7.118392
| 4.722095
| 16.835594
| 0
| 11.336786
| 30.331835
| 35.794639
| 11.067449
| 9.790967
| 26.883639
| 49.465912
| 0
| 0
| 0
| 14.000146
| 4.722095
| 66.043733
| 0
| 0
| 10.184898
| 5.687386
| 0
| 11.336786
| 34.002031
| 19.860544
| 0
| 0
| 80.04388
| 0
| 0
| 0
| 120.77
| 26.978937
| 26.883639
| 0
| 25.150336
| 0
| 17.403153
| 41.778265
| 18.199101
| 0
| 4.722095
| 0
| 52.379662
| 0.779379
| -0.038937
| 19.625281
| 0.245547
| 0
| 14.433388
| 0
| 0
| -9.590986
| 0
| 27
| 3
| 7
| 0
| 0
| 0
| 2
| 1
| 3
| 7
| 3
| 11
| 6
| 0
| 0
| 0
| 3
| 1.0615
| 103.2889
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
|
B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O
|
1,474
| 9.478426
| 9.478426
| 0.018519
| -0.018519
| 0.402174
| 101.105
| 94.049
| 101.047678
| 40
| 0
| 0.118745
| -0.510595
| 0.510595
| 0.118745
| 1.571429
| 2
| 2
| 16.270845
| 10.43512
| 1.875106
| -1.841972
| 1.970676
| -1.734997
| 4.97812
| 0.406088
| 1.645711
| 3.97588
| 102.257422
| 5.861807
| 4.302675
| 4.302675
| 3.180739
| 1.879788
| 1.879788
| 1.262107
| 1.262107
| 0.660537
| 0.660537
| 0.066056
| 0.066056
| -0.86
| 27.977093
| 6.14
| 2.33683
| 1.91821
| 41.63344
| 5.106527
| 11.456204
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.907065
| 0
| 19.024356
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.176882
| 13.847474
| 0
| 16.363269
| 0
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 4.907065
| 13.847474
| 16.633086
| 0
| 0
| 0
| 49.66
| 0
| 4.907065
| 0
| 11.456204
| 0
| 0
| 13.847474
| 0
| 0
| 5.176882
| 5.106527
| 0
| 0
| 9.478426
| 10.874352
| 0.138889
| -0.018519
| 0
| 0
| 2.860185
| 0
| 0.5
| 7
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| 1.5622
| 26.7978
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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(C)O)N=O
|
1,475
| 10.510231
| 10.510231
| 0.066522
| -1.035988
| 0.357194
| 342.432
| 312.192
| 342.204239
| 138
| 0
| 0.306688
| -0.481002
| 0.481002
| 0.306688
| 1.291667
| 2.041667
| 2.708333
| 16.613337
| 9.868592
| 2.345855
| -2.359978
| 2.286146
| -2.42797
| 5.680045
| -0.199185
| 2.50604
| 2.599258
| 419.732048
| 17.949383
| 14.251251
| 14.251251
| 11.434759
| 8.683882
| 8.683882
| 6.275252
| 6.275252
| 4.167324
| 4.167324
| 2.79245
| 2.79245
| -1.21
| 142,566.102588
| 20.833879
| 11.362735
| 8.056845
| 143.010232
| 25.162973
| 0
| 6.290027
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 50.490282
| 12.841643
| 12.338728
| 24.732721
| 29.95751
| 5.969305
| 0
| 0
| 5.917906
| 76.471414
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 50.997341
| 9.5314
| 5.917906
| 51.869489
| 24.30408
| 0
| 0
| 0
| 107.22
| 30.571231
| 20.114119
| 0
| 18.759549
| 12.841643
| 19.262465
| 0
| 24.30408
| 0
| 6.923737
| 9.84339
| 5.470942
| 0
| 10.510231
| 38.425553
| 0
| -1.188612
| 0
| 8.014686
| 2.100533
| 0
| 0.722222
| 24
| 4
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 10
| 0
| 1
| 1
| 1
| 1.9892
| 90.2922
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O
|
1,476
| 12.886507
| 12.886507
| 0.022176
| -1.478596
| 0.560758
| 406.842
| 385.674
| 406.105191
| 148
| 0
| 0.401738
| -0.477437
| 0.477437
| 0.401738
| 1.107143
| 1.714286
| 2.178571
| 35.495692
| 9.910601
| 2.389639
| -2.17692
| 2.356749
| -2.462058
| 6.335818
| -0.701431
| 2.593462
| 3.122706
| 967.653652
| 21.170844
| 15.946457
| 16.702385
| 13.111167
| 8.640994
| 9.018958
| 6.347491
| 6.754691
| 4.196129
| 4.525717
| 3.143878
| 3.374102
| -2.93
| 925,121.49171
| 21.370981
| 8.392367
| 3.843612
| 166.692441
| 14.949918
| 17.671659
| 5.693928
| 0
| 0
| 23.601844
| 0
| 14.383612
| 4.5671
| 0
| 29.800041
| 26.837579
| 23.073273
| 6.103966
| 33.900629
| 29.508856
| 0
| 0
| 0
| 40.343672
| 0
| 51.802861
| 0
| 11.126903
| 4.5671
| 0
| 0
| 11.60094
| 34.224937
| 11.281619
| 6.923737
| 57.669582
| 24.265468
| 5.022633
| 11.126903
| 0
| 104.78
| 35.269262
| 24.596666
| 0
| 33.951672
| 0
| 0
| 16.699834
| 39.827683
| 0
| 0
| 16.337803
| 6.598805
| 6.276468
| 36.974986
| 19.796365
| -0.501603
| -3.642032
| 6.355068
| -0.450463
| 6.703518
| 0
| 0.3
| 28
| 2
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 8
| 6
| 0
| 0
| 0
| 2
| 3.58442
| 101.9641
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 2
| 2
| 3
| 1
| 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
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+]1=C(C(=C(C(=C1C)C(=O)OC(C)C)C2=CC=CC=C2Cl)C(=O)O)C(=O)O
|
1,477
| 11.884241
| 11.884241
| 0.048059
| -1.025924
| 0.335271
| 342.432
| 312.192
| 342.204239
| 138
| 0
| 0.303289
| -0.481221
| 0.481221
| 0.303289
| 1.166667
| 1.875
| 2.5
| 16.365475
| 9.871522
| 2.405809
| -2.200683
| 2.361755
| -2.238534
| 5.82206
| -0.138339
| 2.770109
| 2.579966
| 433.224923
| 18.11252
| 14.303657
| 14.303657
| 11.345443
| 8.807212
| 8.807212
| 6.69617
| 6.69617
| 4.655898
| 4.655898
| 3.231868
| 3.231868
| -1.24
| 147,649.572887
| 20.803937
| 10.588824
| 7.112075
| 142.747812
| 20.42611
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 38.338242
| 6.420822
| 31.098277
| 24.732721
| 30.015184
| 11.75255
| 0
| 0
| 11.835812
| 76.602209
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 50.490559
| 9.589074
| 11.835812
| 58.29031
| 12.15204
| 0
| 0
| 0
| 115.06
| 36.117017
| 24.908657
| 0
| 31.466531
| 6.420822
| 19.262465
| 0
| 12.15204
| 0
| 6.923737
| 5.106527
| 0
| 0
| 22.410873
| 38.720526
| 0
| -2.074596
| 0
| 4.855439
| 2.087758
| 0
| 0.777778
| 24
| 4
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 11
| 1
| 0
| 1
| 1
| 1.6657
| 89.3932
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O
|
1,478
| 10.208655
| 10.208655
| 0.197654
| -1.090612
| 0.844255
| 255.484
| 250.444
| 253.930427
| 76
| 0
| 0.341224
| -0.480293
| 0.480293
| 0.341224
| 1.214286
| 1.785714
| 2.357143
| 35.499015
| 10.319784
| 2.077836
| -2.060736
| 2.331516
| -2.090985
| 6.431254
| -0.138804
| 2.086239
| 2.866629
| 365.094291
| 10.715178
| 6.759411
| 9.027198
| 6.502908
| 3.495731
| 4.629624
| 2.379152
| 3.600753
| 1.325956
| 2.343476
| 0.754415
| 1.345797
| -0.64
| 1,072.326892
| 11.43485
| 4.731837
| 2.94132
| 95.140387
| 9.84339
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 34.80282
| 6.066367
| 6.066367
| 15.0679
| 14.637928
| 40.772125
| 0
| 0
| 0
| 0
| 6.606882
| 27.200634
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 34.80282
| 17.682715
| 4.794537
| 0
| 0
| 12.132734
| 15.0679
| 0
| 0
| 46.53
| 12.576187
| 4.794537
| 0
| 15.794778
| 5.022633
| 0
| 12.132734
| 0
| 0
| 0
| 44.64621
| 4.85946
| 17.067402
| 10.208655
| 9.136934
| 0
| -0.892958
| 2.761697
| 0
| -0.474523
| 0
| 0.125
| 14
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 6
| 3
| 0
| 0
| 0
| 1
| 3.1102
| 54.6028
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O
|
1,479
| 11.729461
| 11.729461
| 0.113672
| -0.425805
| 0.308205
| 367.7
| 346.532
| 366.055628
| 124
| 0
| 0.343923
| -0.480286
| 0.480286
| 0.343923
| 1.090909
| 1.772727
| 2.454545
| 35.499016
| 10.110323
| 2.124495
| -2.138493
| 2.332977
| -2.204029
| 6.431292
| -0.150463
| 2.457968
| 2.351121
| 491.76953
| 16.535169
| 12.83333
| 15.101117
| 10.434759
| 7.404656
| 8.538549
| 5.135226
| 6.356826
| 3.117166
| 4.134686
| 1.927513
| 2.518895
| -0.64
| 54,810.219749
| 19.406816
| 10.194274
| 7.080227
| 146.379236
| 9.473726
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 60.989022
| 25.831748
| 6.066367
| 21.171866
| 14.268263
| 40.772125
| 0
| 0
| 0
| 52.055549
| 6.606882
| 27.200634
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 34.80282
| 18.680154
| 9.5314
| 0
| 45.951583
| 12.132734
| 15.0679
| 0
| 0
| 35.53
| 5.969305
| 4.794537
| 0
| 12.710848
| 20.817412
| 19.262465
| 24.974377
| 0
| 6.923737
| 6.923737
| 44.276546
| 10.608819
| 17.675039
| 11.729461
| 0.954477
| 0
| -0.116902
| 2.95451
| 5.359371
| 3.835225
| 0
| 0.5625
| 22
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 6
| 9
| 0
| 0
| 0
| 1
| 5.9277
| 91.28
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCCC(C)OC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
|
1,480
| 10.798932
| 10.798932
| 0.227995
| -0.502649
| 0.624269
| 269.511
| 262.455
| 267.946077
| 82
| 0
| 0.343382
| -0.480287
| 0.480287
| 0.343382
| 1.2
| 1.8
| 2.4
| 35.499015
| 10.319687
| 2.086274
| -2.07284
| 2.331952
| -2.121905
| 6.431264
| -0.142434
| 2.206525
| 2.77187
| 379.110473
| 11.422285
| 7.720446
| 9.988232
| 7.040913
| 3.884496
| 5.01839
| 2.561547
| 3.783147
| 1.548003
| 2.565522
| 0.810529
| 1.401911
| -0.64
| 1,952.774721
| 12.429638
| 5.445436
| 3.448415
| 101.824641
| 9.473726
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 34.80282
| 6.066367
| 6.066367
| 22.177697
| 14.268263
| 40.772125
| 0
| 0
| 0
| 0
| 13.71668
| 27.200634
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 34.80282
| 19.685985
| 9.5314
| 0
| 0
| 12.132734
| 15.0679
| 0
| 0
| 35.53
| 5.969305
| 4.794537
| 0
| 17.379027
| 10.045267
| 0
| 19.242532
| 0
| 0
| 4.736863
| 39.539683
| 9.475411
| 17.268509
| 10.798932
| 0.917889
| 0
| -0.214254
| 2.882162
| 0
| -0.227995
| 1.266012
| 0.222222
| 15
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 6
| 3
| 0
| 0
| 0
| 1
| 3.1986
| 58.983
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
|
1,481
| 9.216157
| 9.216157
| 0.225185
| 0.225185
| 0.769106
| 330.801
| 327.777
| 327.773401
| 54
| 0
| 0.143502
| -0.50558
| 0.50558
| 0.143502
| 1
| 1.4
| 1.8
| 79.920796
| 10.339246
| 2.023906
| -1.988887
| 2.342937
| -1.714423
| 9.113597
| 0.468108
| 1.82359
| 3.310533
| 236.164996
| 7.723615
| 4.735808
| 9.493797
| 4.609061
| 2.445254
| 4.824249
| 1.718042
| 4.342391
| 0.981666
| 2.64848
| 0.534585
| 2.793263
| 0.46
| 153.18156
| 8.555602
| 3.238137
| 1.737754
| 83.82828
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 43.992622
| 4.47272
| 8.945439
| 5.106527
| 47.789832
| 0
| 0
| 0
| 0
| 0
| 25.550893
| 0
| 5.749512
| 0
| 0
| 5.749512
| 47.789832
| 5.106527
| 0
| 0
| 0
| 25.550893
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 5.749512
| 8.945439
| 4.47272
| 0
| 12.132734
| 0
| 47.789832
| 0
| 2.269954
| 9.64963
| 0
| 9.216157
| 0
| 0.225185
| 3.555741
| 0
| 0
| 0
| 0
| 10
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| 3.6797
| 51.2068
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 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=C(C=C(C(=C1Br)O)Br)Br
|
1,482
| 5.84887
| 5.84887
| 0.146504
| 0.146504
| 0.599424
| 242.286
| 228.174
| 242.127994
| 92
| 0
| 0.223583
| -0.381743
| 0.381743
| 0.223583
| 1.111111
| 1.888889
| 2.666667
| 15.186766
| 10.052045
| 2.220017
| -2.280014
| 2.333774
| -2.274929
| 5.784879
| 0.79502
| 2.391025
| 1.940135
| 568.280361
| 12.535169
| 9.720336
| 9.720336
| 8.737183
| 5.721613
| 5.721613
| 4.179161
| 4.179161
| 2.94844
| 2.94844
| 2.076821
| 2.076821
| -2.5
| 19,118.6389
| 10.641224
| 4.064014
| 1.772212
| 104.431352
| 22.100912
| 5.687386
| 11.635726
| 5.948339
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 30.331835
| 5.563451
| 6.544756
| 6.041841
| 0
| 23.271451
| 0
| 9.967957
| 0
| 6.041841
| 28.645669
| 35.895287
| 0
| 0
| 22.100912
| 23.271451
| 0
| 0
| 16.512713
| 0
| 0
| 11.605292
| 30.331835
| 0
| 0
| 0
| 101.88
| 0
| 0
| 0
| 11.99018
| 17.323112
| 6.544756
| 5.563451
| 0
| 18.199101
| 32.734268
| 11.467335
| 0
| 0
| 8.072667
| 6.559926
| 13.306568
| 1.205114
| 10.293318
| 0
| 0.729074
| 0
| 0.166667
| 18
| 6
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 4
| 6
| 1
| 0
| 0
| 0
| 3
| 1.2197
| 72.1522
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 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
|
C1C(NC2=C(N=C(N=C2N1)N)N)C3=CC=CC=C3
|
1,483
| 5.765201
| 5.765201
| 0.454367
| 0.454367
| 0.698118
| 176.046
| 168.99
| 174.995555
| 54
| 0
| 0.046518
| -0.326452
| 0.326452
| 0.046518
| 1.3
| 2
| 2.5
| 35.496834
| 10.206216
| 1.963023
| -1.984525
| 2.193952
| -1.956562
| 6.345651
| 1.071622
| 1.878745
| 3.069983
| 235.047758
| 7.560478
| 5.272437
| 6.784295
| 4.736382
| 2.8778
| 3.633729
| 1.939856
| 2.783492
| 1.235026
| 1.821972
| 0.687225
| 1.172871
| -0.24
| 182.238219
| 7.862459
| 3.23986
| 1.62773
| 69.742768
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.268247
| 17.696186
| 16.590023
| 0
| 0
| 23.20188
| 0
| 0
| 5.733667
| 6.544756
| 0
| 33.807819
| 0
| 0
| 5.733667
| 0
| 0
| 23.20188
| 0
| 6.544756
| 0
| 5.563451
| 18.199101
| 10.045267
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 16.590023
| 5.563451
| 0
| 12.132734
| 6.066367
| 0
| 28.935547
| 0
| 11.413857
| 0
| 1.275185
| 6.295479
| 0
| 5.283333
| 0
| 0.454367
| 0
| 0.142857
| 10
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 2.4521
| 44.3534
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1Cl)Cl)CN
|
1,484
| 10.156713
| 10.156713
| 0.299769
| -1.049985
| 0.851993
| 221.039
| 214.991
| 219.969399
| 70
| 0
| 0.341224
| -0.480348
| 0.480348
| 0.341224
| 1.461538
| 2.153846
| 2.692308
| 35.496835
| 10.325604
| 2.03592
| -2.04197
| 2.266823
| -2.089765
| 6.350398
| -0.138804
| 2.020556
| 2.719442
| 325.16522
| 9.844935
| 6.458797
| 7.970655
| 6.092224
| 3.390082
| 4.146011
| 2.257158
| 3.100793
| 1.245074
| 1.77554
| 0.731754
| 1.194803
| -0.93
| 705.173929
| 10.15285
| 4.346852
| 3.125325
| 84.837121
| 9.84339
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 23.20188
| 18.199101
| 5.022633
| 5.022633
| 14.637928
| 29.171185
| 0
| 0
| 0
| 0
| 6.606882
| 28.244368
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 17.682715
| 4.794537
| 0
| 0
| 18.199101
| 10.045267
| 0
| 0
| 46.53
| 12.576187
| 4.794537
| 0
| 0
| 15.794778
| 0
| 12.132734
| 6.066367
| 0
| 0
| 33.04527
| 4.863071
| 11.333927
| 10.156713
| 9.105226
| 0
| -0.73659
| 4.581866
| 0
| -0.415325
| 0
| 0.125
| 13
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 5
| 3
| 0
| 0
| 0
| 1
| 2.4568
| 49.5928
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1Cl)Cl)OCC(=O)O
|
1,485
| 11.677519
| 11.677519
| 0.084587
| -0.385178
| 0.455819
| 333.255
| 311.079
| 332.0946
| 118
| 0
| 0.343923
| -0.480342
| 0.480342
| 0.343923
| 1.238095
| 2
| 2.666667
| 35.496836
| 10.110324
| 2.110816
| -2.135817
| 2.269298
| -2.203749
| 6.350436
| -0.150462
| 2.424279
| 2.26697
| 449.148271
| 15.664926
| 12.532716
| 14.044573
| 10.024076
| 7.299007
| 8.054936
| 5.013231
| 5.856867
| 3.036284
| 3.56675
| 1.904852
| 2.367901
| -0.93
| 36,708.43874
| 18.119826
| 9.907369
| 7.583003
| 136.075969
| 9.473726
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 49.388082
| 37.964482
| 5.022633
| 11.1266
| 14.268263
| 29.171185
| 0
| 0
| 0
| 52.055549
| 6.606882
| 28.244368
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 18.680154
| 9.5314
| 0
| 45.951583
| 18.199101
| 10.045267
| 0
| 0
| 35.53
| 0
| 4.794537
| 0
| 18.680154
| 15.794778
| 12.841643
| 19.262465
| 18.199101
| 6.923737
| 6.923737
| 32.675606
| 10.615176
| 11.743119
| 11.677519
| 0.901428
| 0
| 0.039466
| 4.857852
| 5.468562
| 3.919101
| 0
| 0.5625
| 21
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 5
| 9
| 0
| 0
| 0
| 1
| 5.2743
| 86.27
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl
|
1,486
| 10.746991
| 10.746991
| 0.168797
| -0.462022
| 0.754895
| 235.066
| 227.002
| 233.985049
| 76
| 0
| 0.343382
| -0.480342
| 0.480342
| 0.343382
| 1.428571
| 2.142857
| 2.714286
| 35.496835
| 10.325501
| 2.050488
| -2.05758
| 2.267535
| -2.121052
| 6.35041
| -0.142433
| 2.157568
| 2.632175
| 338.828994
| 10.552042
| 7.419831
| 8.931689
| 6.630229
| 3.778848
| 4.534777
| 2.439552
| 3.283188
| 1.46712
| 1.997587
| 0.787868
| 1.250916
| -0.93
| 1,296.698658
| 11.146511
| 5.076162
| 3.086776
| 91.521374
| 9.473726
| 5.749512
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 23.20188
| 18.199101
| 5.022633
| 12.132431
| 14.268263
| 29.171185
| 0
| 0
| 0
| 0
| 13.71668
| 28.244368
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 19.685985
| 9.5314
| 0
| 0
| 18.199101
| 10.045267
| 0
| 0
| 35.53
| 5.969305
| 4.794537
| 0
| 6.606882
| 15.794778
| 0
| 13.176165
| 12.132734
| 0
| 4.736863
| 27.938743
| 9.481768
| 11.469909
| 10.746991
| 0.876686
| 0
| -0.057886
| 4.753351
| 0
| -0.168797
| 1.286867
| 0.222222
| 14
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 5
| 3
| 0
| 0
| 0
| 1
| 2.5452
| 53.973
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)COC1=C(C=C(C=C1)Cl)Cl
|
1,487
| 10.22316
| 10.22316
| 0.088501
| -0.83259
| 0.814531
| 249.093
| 239.013
| 248.0007
| 82
| 0
| 0.302972
| -0.492014
| 0.492014
| 0.302972
| 1.4
| 2.133333
| 2.733333
| 35.496835
| 10.297187
| 2.024071
| -2.064541
| 2.269689
| -2.017471
| 6.35029
| -0.136764
| 2.144357
| 2.404693
| 352.520779
| 11.259149
| 7.87301
| 9.384868
| 7.092224
| 4.390082
| 5.146011
| 2.920498
| 3.764133
| 1.686471
| 2.216938
| 0.997785
| 1.460834
| -0.93
| 1,953.50963
| 12.141073
| 5.831413
| 4.404224
| 97.567005
| 9.84339
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 23.20188
| 24.619923
| 11.443455
| 11.629515
| 14.637928
| 29.171185
| 0
| 0
| 0
| 12.841643
| 6.606882
| 28.244368
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 17.682715
| 4.794537
| 0
| 12.841643
| 18.199101
| 10.045267
| 0
| 0
| 46.53
| 5.969305
| 4.794537
| 0
| 6.420822
| 28.822482
| 0
| 0
| 18.199101
| 0
| 0
| 33.04527
| 5.288256
| 11.547344
| 10.22316
| 9.37084
| 0
| -0.312724
| 4.903808
| 0.541168
| 0.327036
| 0
| 0.3
| 15
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 5
| 5
| 0
| 0
| 0
| 1
| 3.237
| 58.8268
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
|
1,488
| 10.813438
| 10.813438
| 0.244627
| -0.244627
| 0.603429
| 263.12
| 251.024
| 262.01635
| 88
| 0
| 0.305134
| -0.492014
| 0.492014
| 0.305134
| 1.375
| 2.125
| 2.75
| 35.496835
| 10.295512
| 2.033237
| -2.069908
| 2.269938
| -2.041937
| 6.350296
| -0.140361
| 2.259822
| 2.345399
| 366.24735
| 11.966255
| 8.834045
| 10.345903
| 7.630229
| 4.778848
| 5.534777
| 3.102892
| 3.946527
| 1.904401
| 2.434868
| 1.092959
| 1.556008
| -0.93
| 3,547.920942
| 13.136357
| 6.609124
| 4.289049
| 104.251259
| 9.473726
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 23.20188
| 24.619923
| 11.443455
| 18.739313
| 14.268263
| 29.171185
| 0
| 0
| 0
| 12.841643
| 13.71668
| 28.244368
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 19.685985
| 9.5314
| 0
| 12.841643
| 18.199101
| 10.045267
| 0
| 0
| 35.53
| 0
| 4.794537
| 0
| 5.969305
| 35.243304
| 0
| 7.109798
| 18.199101
| 0
| 4.736863
| 27.938743
| 9.892253
| 11.634641
| 10.813438
| 1.025443
| 0
| 0.321051
| 5.004599
| 0.923946
| 0.413147
| 1.36037
| 0.363636
| 16
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 3.3254
| 63.207
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
|
1,489
| 10.291427
| 10.291427
| 0.159722
| -1.219907
| 0.558539
| 154.121
| 148.073
| 154.026609
| 58
| 0
| 0.338974
| -0.507822
| 0.507822
| 0.338974
| 1.272727
| 1.909091
| 2.363636
| 16.367869
| 10.173688
| 2.078174
| -1.974924
| 2.213728
| -1.949098
| 5.903986
| 0.069351
| 1.853731
| 3.19607
| 292.49209
| 8.430721
| 5.48194
| 5.48194
| 5.109061
| 2.862978
| 2.862978
| 2.006605
| 2.006605
| 1.211724
| 1.211724
| 0.700882
| 0.700882
| -1.71
| 252.107381
| 7.397643
| 2.494363
| 1.402946
| 62.340569
| 15.319582
| 17.062475
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 6.066367
| 0
| 20.114119
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.288887
| 0
| 0
| 10.357989
| 18.199101
| 0
| 0
| 0
| 77.76
| 11.718817
| 4.794537
| 0
| 11.312963
| 0
| 12.132734
| 6.066367
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 10.291427
| 26.102184
| -0.21963
| -1.8125
| 3.305185
| 0
| 0
| 0
| 0
| 11
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 1
| 0.796
| 36.7309
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1O)O)C(=O)O
|
1,490
| 12.373176
| 12.373176
| 0.007538
| -3.921519
| 0.639922
| 338.341
| 324.229
| 338.057257
| 122
| 0
| 0.271304
| -0.496767
| 0.496767
| 0.271304
| 1.043478
| 1.695652
| 2.217391
| 32.233271
| 10.245852
| 2.188207
| -2.116104
| 2.305733
| -2.134088
| 7.923408
| -0.384388
| 2.540344
| 2.386375
| 817.661178
| 17.035169
| 12.346404
| 13.1629
| 10.86854
| 6.364483
| 7.847646
| 4.422724
| 6.105126
| 3.007937
| 4.389346
| 1.847854
| 2.909125
| -2.81
| 117,902.432268
| 16.558628
| 6.52694
| 3.692123
| 132.409086
| 9.473726
| 11.499024
| 0
| 0
| 15.710677
| 0
| 14.836413
| 8.417797
| 0
| 0
| 0
| 30.331835
| 12.132734
| 29.725776
| 22.814834
| 21.398064
| 0
| 0
| 0
| 4.895483
| 18.94169
| 52.578888
| 0
| 11.499024
| 14.195821
| 11.374773
| 11.499024
| 0
| 27.560703
| 10.023291
| 10.114318
| 0
| 47.360053
| 0
| 0
| 0
| 107.77
| 14.946602
| 18.532115
| 0
| 22.019768
| 5.749512
| 6.066367
| 50.617797
| 0
| 0
| 4.722095
| 9.473726
| 37.032457
| 0
| 10.204582
| 10.832536
| -0.267825
| 0.684783
| 9.377378
| 0
| 0
| -1.113912
| 0.142857
| 23
| 1
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 1
| 9
| 6
| 0
| 0
| 0
| 2
| 2.4128
| 83.4509
| 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
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
|
1,491
| 10.219537
| 10.219537
| 0.426389
| -0.886574
| 0.54852
| 184.107
| 180.075
| 184.012021
| 68
| 0
| 0.317063
| -0.502087
| 0.502087
| 0.317063
| 1.153846
| 1.769231
| 2.230769
| 16.634042
| 10.245887
| 2.176801
| -1.941545
| 2.28665
| -1.918275
| 5.519308
| -0.394325
| 2.035589
| 3.267052
| 375.287403
| 10.008072
| 6.206685
| 6.206685
| 6.019745
| 3.139151
| 3.139151
| 2.187237
| 2.187237
| 1.366512
| 1.366512
| 0.771623
| 0.771623
| -2.18
| 675.815708
| 8.912421
| 3.05236
| 1.695453
| 71.531588
| 5.106527
| 0
| 5.749512
| 0
| 5.687386
| 5.687386
| 20.228637
| 0
| 0
| 0
| 0
| 6.066367
| 6.066367
| 15.912989
| 14.953149
| 11.374773
| 0
| 0
| 0
| 0
| 0
| 38.427738
| 0
| 5.749512
| 0
| 11.374773
| 5.749512
| 0
| 14.953149
| 0
| 20.228637
| 0
| 18.199101
| 0
| 0
| 0
| 106.51
| 26.970906
| 20.228637
| 0
| 0
| 6.066367
| 12.132734
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 18.749945
| 29.330796
| -1.098426
| -0.587407
| 2.605093
| 0
| 0
| 0
| 0
| 13
| 1
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 1
| 7
| 2
| 0
| 0
| 0
| 1
| 1.2086
| 41.4156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 1
| 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(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
|
1,492
| 9.11287
| 9.11287
| 0.352454
| -1.099861
| 0.360853
| 164.157
| 152.061
| 164.068473
| 66
| 0
| 0.110886
| -0.393568
| 0.393568
| 0.110886
| 0.909091
| 1.272727
| 1.454545
| 16.558092
| 10.097279
| 2.410715
| -2.10213
| 2.19592
| -2.342647
| 4.891234
| -0.039469
| 2.296732
| 2.531117
| 110.14105
| 8.430721
| 5.920717
| 5.920717
| 5.201907
| 3.436754
| 3.436754
| 2.559319
| 2.559319
| 1.82122
| 1.82122
| 1.127417
| 1.127417
| -0.2
| 360.586907
| 8.892593
| 3.464719
| 1.520845
| 63.848611
| 25.162973
| 24.415866
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 25.162973
| 0
| 0
| 0
| 0
| 24.415866
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58.055739
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 90.15
| 24.415866
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 25.162973
| 4.884259
| 0
| 0
| 35.405278
| 0
| 0
| 0
| -3.751296
| -0.704907
| 0
| 1
| 11
| 4
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 4
| 5
| 2
| 0
| 1
| 1
| 1
| -2.5398
| 34.8462
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(O1)CO)O)O)O
|
1,493
| 10.459715
| 10.459715
| 0.699489
| -4.754651
| 0.288563
| 324.115
| 310.003
| 324.001135
| 114
| 0
| 0.469171
| -0.387501
| 0.469171
| 0.387501
| 0.842105
| 1.157895
| 1.421053
| 31.205996
| 10.097134
| 2.438043
| -2.146465
| 2.386481
| -2.349176
| 7.460727
| -0.038163
| 2.487855
| 2.510553
| 350.646649
| 14.844935
| 9.342565
| 11.131419
| 8.4948
| 4.911946
| 7.972539
| 3.766857
| 6.245563
| 2.275284
| 3.246125
| 1.442214
| 2.124446
| 0.1
| 8,237.286707
| 17.152356
| 6.250069
| 5.941795
| 106.76339
| 34.523564
| 24.415866
| 0
| 0
| 0
| 15.645394
| 9.047494
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 52.701155
| 15.645394
| 0
| 0
| 0
| 24.415866
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 67.416331
| 22.914454
| 0
| 0
| 0
| 0
| 0
| 0
| 183.21
| 53.275024
| 19.343151
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 24.310509
| 34.063384
| 0
| 33.870406
| 18.993162
| 0
| 0
| 0
| -5.574227
| -1.398978
| -9.509302
| 1
| 19
| 6
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 13
| 6
| 0
| 1
| 1
| 1
| -2.3058
| 56.6668
| 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
| 1
| 0
| 0
| 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
|
C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O
|
1,494
| 6.29738
| 6.29738
| 0.115575
| -0.115575
| 0.395719
| 416.569
| 384.313
| 416.257612
| 162
| 0
| 0.134312
| -0.456113
| 0.456113
| 0.134312
| 0.612903
| 1
| 1.322581
| 16.342361
| 9.922984
| 2.207242
| -2.2959
| 2.30052
| -2.408911
| 5.64873
| 0.30777
| 3.23391
| 1.236327
| 907.006253
| 21.208532
| 17.888493
| 17.888493
| 15.153
| 11.493377
| 11.493377
| 8.952243
| 8.952243
| 6.755497
| 6.755497
| 4.207771
| 4.207771
| -2.44
| 13,237,452.439392
| 20.461989
| 8.968285
| 4.600525
| 183.757185
| 15.884486
| 11.520495
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 61.37258
| 48.942924
| 23.210585
| 12.331551
| 4.417151
| 0
| 0
| 10.633577
| 11.467335
| 62.940163
| 0
| 71.790574
| 0
| 22.647398
| 22.100912
| 0
| 0
| 0
| 12.083682
| 0
| 0
| 61.983384
| 65.080822
| 0
| 22.647398
| 0
| 89.24
| 0
| 0
| 0
| 12.331551
| 12.083682
| 33.774301
| 38.52493
| 0
| 12.132734
| 59.164514
| 15.884486
| 6.144875
| 0
| 0
| 6.975216
| 16.89856
| 1.71204
| 21.82022
| 7.282423
| 0
| 0
| 0.384615
| 31
| 6
| 5
| 2
| 0
| 2
| 2
| 1
| 3
| 5
| 4
| 5
| 8
| 2
| 0
| 2
| 5
| 4.8124
| 124.9862
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(C1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCC5)N
|
1,495
| 6.432486
| 6.432486
| 0.127962
| -0.127962
| 0.285976
| 472.677
| 432.357
| 472.320212
| 186
| 0
| 0.134312
| -0.456113
| 0.456113
| 0.134312
| 0.542857
| 0.914286
| 1.285714
| 16.342365
| 9.946836
| 2.180381
| -2.263366
| 2.29974
| -2.380911
| 5.648771
| 0.341092
| 3.404219
| 1.196584
| 962.72037
| 24.036959
| 20.71692
| 20.71692
| 17.153
| 13.493377
| 13.493377
| 10.366457
| 10.366457
| 7.755497
| 7.755497
| 5.596452
| 5.596452
| -2.44
| 180,878,316.658954
| 24.263085
| 11.530007
| 6.224711
| 209.216954
| 15.884486
| 11.520495
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 87.055866
| 48.942924
| 23.210585
| 12.331551
| 4.417151
| 0
| 0
| 10.633577
| 11.467335
| 88.623449
| 0
| 71.790574
| 0
| 22.647398
| 22.100912
| 0
| 0
| 0
| 12.083682
| 0
| 0
| 87.66667
| 65.080822
| 0
| 22.647398
| 0
| 89.24
| 0
| 0
| 0
| 12.331551
| 12.083682
| 33.774301
| 64.208216
| 0
| 12.132734
| 59.164514
| 15.884486
| 6.205711
| 0
| 0
| 7.191929
| 17.198411
| 1.722415
| 21.952465
| 12.562402
| 0
| 0
| 0.466667
| 35
| 6
| 5
| 2
| 0
| 2
| 2
| 1
| 3
| 5
| 4
| 5
| 8
| 2
| 0
| 2
| 5
| 6.3728
| 143.4542
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)NC(C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C(N)NC5CCCCC5)N
|
1,496
| 5.968455
| 5.968455
| 0.62124
| 0.62124
| 0.647803
| 327.388
| 306.22
| 327.169525
| 126
| 0
| 0.204428
| -0.493028
| 0.493028
| 0.204428
| 1.125
| 1.875
| 2.458333
| 16.478884
| 10.05285
| 2.110644
| -2.126289
| 2.282589
| -2.0227
| 5.601825
| 0.296301
| 3.139183
| 1.630579
| 814.126039
| 17.104084
| 14.405936
| 14.405936
| 11.524877
| 7.933136
| 7.933136
| 5.92828
| 5.92828
| 3.717535
| 3.717535
| 2.66143
| 2.66143
| -2.7
| 368,857.17129
| 16.168132
| 6.819024
| 3.612258
| 140.162502
| 9.259958
| 11.509759
| 0
| 5.824404
| 0
| 0
| 0
| 0
| 4.796506
| 10.197364
| 5.156663
| 55.665055
| 18.05064
| 19.348482
| 9.259958
| 0
| 0
| 25.363918
| 7.047672
| 33.612855
| 6.606882
| 40.78018
| 0
| 17.137368
| 4.736863
| 0
| 5.749512
| 0
| 31.9708
| 13.468494
| 20.771212
| 29.0019
| 22.722196
| 0
| 11.387856
| 0
| 78.86
| 0
| 0
| 0
| 0
| 12.431286
| 46.735685
| 4.796506
| 7.047672
| 38.970313
| 20.567412
| 9.259958
| 11.171829
| 0
| 1.453986
| 16.058432
| 3.980859
| 2.431433
| 6.01141
| 1.695957
| 6.609061
| 1.753701
| 0.411765
| 24
| 0
| 7
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 0
| 7
| 6
| 0
| 0
| 0
| 3
| 2.80196
| 88.764
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C
|
1,497
| 13.196332
| 13.196332
| 0.048306
| 0.048306
| 0.35142
| 376.504
| 348.28
| 376.226312
| 146
| 0
| 0.139203
| -0.383682
| 0.383682
| 0.139203
| 0.75
| 1.107143
| 1.428571
| 16.139357
| 9.834832
| 2.290784
| -2.193023
| 2.294085
| -2.249358
| 5.949892
| -0.126158
| 2.848333
| 1.684279
| 783.675991
| 20.095647
| 16.079092
| 16.079092
| 13.435561
| 9.841659
| 9.841659
| 7.710118
| 7.710118
| 5.653993
| 5.653993
| 4.014443
| 4.014443
| -2.95
| 2,067,661.853825
| 19.80174
| 8.825669
| 4.854017
| 165.709035
| 11.467335
| 17.454485
| 0
| 0
| 0
| 0
| 15.613104
| 0
| 0
| 0
| 61.37258
| 36.810189
| 22.962715
| 0
| 4.794537
| 17.454485
| 10.818567
| 0
| 23.303147
| 38.52493
| 0
| 70.784743
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 17.454485
| 17.63618
| 22.654379
| 47.937092
| 48.530937
| 0
| 0
| 0
| 116.81
| 0
| 4.794537
| 0
| 23.507052
| 16.910148
| 49.651833
| 0
| 0
| 48.530937
| 0
| 22.285902
| 0
| 0
| 13.196332
| 14.988985
| 14.699512
| 0.587062
| 15.322611
| 5.53883
| 0
| 0
| 0.347826
| 28
| 6
| 5
| 1
| 0
| 1
| 2
| 0
| 2
| 3
| 4
| 5
| 6
| 1
| 0
| 1
| 3
| 3.41544
| 112.7792
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N
|
1,498
| 13.824372
| 13.824372
| 0.00634
| -0.886825
| 0.302249
| 553.667
| 518.387
| 553.280138
| 212
| 0
| 0.347755
| -0.369395
| 0.369395
| 0.347755
| 1
| 1.634146
| 2.219512
| 16.181056
| 9.840028
| 2.329156
| -2.301478
| 2.323786
| -2.454678
| 5.822171
| -0.124265
| 3.526995
| 1.243803
| 1,632.197453
| 28.509496
| 23.071195
| 23.071195
| 19.88505
| 14.188156
| 14.188156
| 11.190699
| 11.190699
| 8.409916
| 8.409916
| 6.276043
| 6.276043
| -4.6
| 3,045,005,460.05673
| 26.613821
| 11.111774
| 5.290159
| 237.060562
| 16.034435
| 0
| 11.99018
| 5.90718
| 0
| 11.379487
| 4.794537
| 28.503758
| 0
| 0
| 66.236775
| 49.809947
| 30.116337
| 12.7416
| 4.794537
| 11.855519
| 0
| 29.215451
| 0
| 69.61603
| 5.733667
| 116.299031
| 0
| 0
| 22.429943
| 5.948339
| 0
| 0
| 35.847683
| 17.88405
| 0
| 67.305508
| 88.098713
| 0
| 0
| 0
| 132.73
| 17.421328
| 14.383612
| 0
| 30.956439
| 11.866245
| 48.077222
| 13.930706
| 12.272864
| 67.587408
| 15.284746
| 5.733667
| 4.017771
| 0
| 48.274833
| 3.157281
| 8.772818
| 0.272676
| 18.852942
| 6.990066
| 2.32828
| 0
| 0.354839
| 41
| 4
| 10
| 1
| 1
| 2
| 2
| 2
| 4
| 8
| 3
| 10
| 7
| 1
| 0
| 1
| 6
| 3.2925
| 156.6128
| 0
| 0
| 0
| 1
| 0
| 5
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
|
CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5CCC(CC5)C6=CN=C(N6)N
|
1,499
| 13.723844
| 13.723844
| 0.128937
| -0.888279
| 0.235885
| 528.657
| 492.369
| 528.284889
| 204
| 0
| 0.347755
| -0.387429
| 0.387429
| 0.347755
| 0.974359
| 1.564103
| 2.128205
| 16.180993
| 9.812355
| 2.31659
| -2.284924
| 2.286562
| -2.430708
| 5.820384
| -0.123548
| 3.189912
| 1.393554
| 1,436.830567
| 27.517933
| 22.253737
| 22.253737
| 18.829408
| 13.640802
| 13.640802
| 10.827925
| 10.827925
| 8.132946
| 8.132946
| 5.90881
| 5.90881
| -4.14
| 743,658,842.391062
| 26.46645
| 11.308587
| 5.526688
| 226.989895
| 11.050456
| 0
| 6.041841
| 5.90718
| 0
| 11.379487
| 10.203821
| 23.51978
| 0
| 0
| 66.236775
| 55.727853
| 24.925325
| 12.380376
| 4.794537
| 11.7428
| 5.409284
| 19.247494
| 17.56948
| 57.656283
| 6.544756
| 104.408259
| 0
| 0
| 22.429943
| 0
| 0
| 0
| 32.218261
| 17.88405
| 17.245096
| 55.693674
| 81.90187
| 0
| 0
| 0
| 127.9
| 17.421328
| 14.383612
| 0
| 36.668124
| 12.462662
| 42.383294
| 13.930706
| 6.07602
| 67.587408
| 5.316789
| 11.142951
| 3.970051
| 0
| 40.645081
| 10.688731
| 7.637619
| 0.180686
| 18.80301
| 5.268114
| 2.806708
| 0
| 0.4
| 39
| 4
| 9
| 1
| 1
| 2
| 2
| 1
| 3
| 7
| 3
| 9
| 8
| 1
| 0
| 1
| 5
| 3.00317
| 150.8448
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(N2C(=O)N(C(=O)N2C1)CC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5CCC(CC5)C(=N)N
|
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