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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
500
| 10.042314
| 10.042314
| 0.465721
| -0.465721
| 0.444897
| 131.179
| 118.075
| 131.105862
| 54
| 0
| 0.311673
| -0.351669
| 0.351669
| 0.311673
| 1.444444
| 2.111111
| 2.555556
| 16.158106
| 10.300812
| 1.878744
| -1.974996
| 1.801179
| -2.297254
| 5.70922
| 0.248513
| 1.800577
| 2.828868
| 84.272293
| 7.112884
| 5.391376
| 5.391376
| 4.270056
| 3.004601
| 3.004601
| 1.786809
| 1.786809
| 0.930132
| 0.930132
| 0.480926
| 0.480926
| -0.77
| 84.627114
| 8.23
| 5.368313
| 7.23
| 54.590185
| 16.784124
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 0
| 19.3864
| 6.544756
| 0
| 4.794537
| 6.031115
| 0
| 5.316789
| 11.467335
| 12.841643
| 13.089513
| 0
| 0
| 0
| 16.784124
| 4.794537
| 0
| 0
| 19.120627
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 81.14
| 6.031115
| 4.794537
| 0
| 0
| 13.089513
| 12.841643
| 0
| 0
| 0
| 5.316789
| 11.467335
| 0
| 0
| 10.042314
| 2.463611
| 9.99482
| 0
| -0.465721
| 1.833056
| 1.298587
| 0
| 0.8
| 9
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 4
| 4
| 0
| 0
| 0
| 0
| -0.6064
| 35.8745
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
|
C(CCNC(=O)N)CN
|
501
| 10.085278
| 10.085278
| 0.219306
| -0.874583
| 0.375287
| 117.108
| 110.052
| 117.053826
| 46
| 0
| 0.318356
| -0.351301
| 0.351301
| 0.318356
| 1.5
| 2
| 2.125
| 16.175894
| 10.60616
| 1.968297
| -1.922699
| 1.557286
| -2.382807
| 5.93792
| -0.118114
| 1.647869
| 3.3955
| 111.096163
| 6.568914
| 4.178304
| 4.178304
| 3.663902
| 1.958725
| 1.958725
| 1.116551
| 1.116551
| 0.448015
| 0.448015
| 0.188443
| 0.188443
| -1.1
| 42.844591
| 6.9
| 2.975404
| 3.104082
| 46.021823
| 11.467335
| 0
| 0
| 5.90718
| 0
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 9.589074
| 11.938294
| 0
| 5.316789
| 11.467335
| 0
| 6.544756
| 0
| 0
| 0
| 16.784124
| 4.794537
| 0
| 0
| 18.483051
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 98.21
| 11.938294
| 9.589074
| 0
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 5.733667
| 5.733667
| 0
| 0
| 19.888611
| 1.767361
| 9.343009
| -0.571759
| -0.874583
| 0
| -0.219306
| 0
| 0.333333
| 8
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 1
| 0
| 0
| 0
| 0
| -1.86
| 26.7805
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C(C(=O)NC(=O)N)N
|
502
| 10.006944
| 10.006944
| 0.018519
| -0.018519
| 0.407586
| 84.078
| 80.046
| 84.032363
| 32
| 0
| 0.246278
| -0.315551
| 0.315551
| 0.246278
| 2
| 2.833333
| 3
| 16.15062
| 10.659154
| 1.98353
| -1.755965
| 1.725352
| -2.150107
| 5.931335
| -0.117133
| 1.863826
| 2.521182
| 86.96632
| 4.405777
| 3.139919
| 3.139919
| 2.893847
| 1.670779
| 1.670779
| 1.037301
| 1.037301
| 0.551718
| 0.551718
| 0.291838
| 0.291838
| -0.86
| 33.548875
| 3.334553
| 1.082737
| 0.381435
| 35.070011
| 5.316789
| 6.544756
| 0
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 0
| 0
| 0
| 6.338535
| 4.794537
| 12.245715
| 0
| 5.316789
| 4.992405
| 0
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 18.790471
| 4.794537
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 41.46
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 0
| 6.338535
| 0
| 0
| 10.309193
| 0
| 0
| 0
| 13.585648
| 2.388889
| 0
| -0.018519
| 0
| 1.405093
| 0.305556
| 0
| 0.333333
| 6
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| -0.8555
| 21.5017
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=O)NC=N1
|
503
| 11.357613
| 11.357613
| 0.243929
| -4.777688
| 0.243523
| 354.212
| 339.092
| 354.057665
| 130
| 0
| 0.469171
| -0.391292
| 0.469171
| 0.391292
| 1.26087
| 1.913043
| 2.521739
| 31.204462
| 10.12858
| 2.43552
| -2.175731
| 2.367732
| -2.377808
| 7.4583
| -0.015134
| 2.691287
| 2.112677
| 726.46715
| 17.361443
| 11.371168
| 12.265595
| 10.581206
| 6.185473
| 7.715769
| 4.703924
| 5.943277
| 3.035544
| 3.520965
| 1.928337
| 2.269453
| -1.73
| 87,224.600621
| 17.621162
| 6.408981
| 4.172224
| 126.856012
| 35.787197
| 29.817148
| 6.227901
| 0
| 5.559267
| 13.512441
| 19.286241
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 33.825536
| 19.327946
| 0
| 9.967957
| 0
| 24.5398
| 17.657338
| 20.838085
| 0
| 0
| 22.299466
| 11.505249
| 0
| 7.822697
| 61.114517
| 13.825658
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 220.22
| 50.21839
| 24.367177
| 0
| 11.505249
| 0
| 0
| 0
| 0
| 4.983979
| 14.824514
| 20.257354
| 19.979298
| 0
| 43.819961
| 22.020148
| 3.342072
| -0.243929
| 0
| -5.641904
| -0.692401
| -4.777688
| 0.555556
| 23
| 9
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 8
| 14
| 5
| 0
| 1
| 1
| 2
| -3.3867
| 74.3892
| 0
| 2
| 2
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
|
504
| 11.617034
| 11.617034
| 0.143845
| -0.672469
| 0.568281
| 242.238
| 232.158
| 242.080376
| 90
| 0
| 0.349441
| -0.336307
| 0.349441
| 0.336307
| 1
| 1.722222
| 2.5
| 16.156177
| 10.093794
| 2.129724
| -2.070001
| 2.187392
| -2.26055
| 5.792208
| 0.989184
| 2.288085
| 2.521887
| 846.950291
| 12.861443
| 9.865624
| 9.865624
| 8.541714
| 5.457376
| 5.457376
| 4.258713
| 4.258713
| 2.970548
| 2.970548
| 1.878762
| 1.878762
| -2.5
| 13,733.086006
| 10.641224
| 3.49438
| 1.5
| 101.080707
| 4.983979
| 0
| 11.518332
| 0
| 5.559267
| 5.689743
| 9.778516
| 9.778516
| 4.983979
| 0
| 0
| 37.107112
| 0
| 11.033401
| 0
| 11.033401
| 0
| 19.935914
| 0
| 13.847474
| 0
| 44.097722
| 0
| 11.518332
| 11.24901
| 0
| 0
| 0
| 19.935914
| 0
| 13.847474
| 11.126903
| 21.721809
| 0
| 22.551734
| 0
| 91.5
| 11.24901
| 9.589074
| 0
| 11.518332
| 5.516701
| 16.643604
| 0
| 0
| 25.980209
| 19.935914
| 0
| 0
| 0
| 35.781864
| 0
| 2.569244
| 0.207873
| 3.815086
| 0
| 3.959266
| 0
| 0.166667
| 18
| 2
| 6
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 2
| 6
| 0
| 0
| 0
| 0
| 3
| 0.72804
| 66.8754
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 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
|
CC1=CC2=C(C=C1C)N=C3C(=NC(=O)NC3=O)N2
|
505
| 11.848103
| 11.848103
| 0.092874
| -5.241354
| 0.16627
| 477.256
| 456.088
| 477.054961
| 172
| 0
| 0.480708
| -0.393593
| 0.480708
| 0.393593
| 1.233333
| 1.866667
| 2.466667
| 31.270369
| 10.128203
| 2.45664
| -2.192668
| 2.6015
| -2.357659
| 7.607506
| -0.054266
| 2.91967
| 1.979976
| 881.166002
| 22.68987
| 15.069996
| 16.858851
| 13.848973
| 8.161795
| 11.152685
| 6.035225
| 9.079043
| 3.712014
| 6.313638
| 2.294334
| 4.410355
| -1.26
| 2,140,266.952498
| 25.004475
| 9.909171
| 6.617983
| 167.814594
| 40.683463
| 30.233728
| 6.227901
| 0
| 0
| 21.335138
| 13.614594
| 13.924634
| 9.29461
| 0
| 0
| 6.066367
| 6.196844
| 19.820646
| 57.438018
| 21.463257
| 0
| 9.551078
| 0
| 30.643767
| 25.554313
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 15.645394
| 84.000522
| 27.225085
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 253.35
| 71.79955
| 33.924512
| 0
| 5.817863
| 0
| 10.763943
| 6.066367
| 0
| 0
| 18.342104
| 20.683585
| 42.202123
| 0
| 34.188001
| 37.738891
| 4.461723
| -0.092874
| 1.232107
| -6.617975
| -2.591074
| -10.409812
| 0.666667
| 30
| 8
| 16
| 0
| 1
| 1
| 0
| 1
| 1
| 14
| 7
| 18
| 10
| 0
| 1
| 1
| 2
| -2.9515
| 94.5652
| 0
| 4
| 4
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O
|
506
| 11.95545
| 11.95545
| 0.008619
| -6.004789
| 0.146372
| 587.161
| 570.025
| 586.962076
| 198
| 0
| 0.489555
| -0.387419
| 0.489555
| 0.387419
| 0.914286
| 1.514286
| 2.142857
| 31.312408
| 10.128388
| 2.476899
| -2.197098
| 2.702812
| -2.332389
| 7.691188
| -0.05028
| 3.189716
| 1.653695
| 1,280.655385
| 26.396977
| 16.630997
| 20.208706
| 15.897996
| 8.667139
| 14.683771
| 6.566205
| 12.576484
| 4.022655
| 9.476179
| 2.769165
| 7.229764
| -1.21
| 19,251,718.566547
| 28.362704
| 9.922408
| 7.181928
| 192.675719
| 45.150643
| 30.15592
| 17.692941
| 0
| 0
| 31.290788
| 9.090847
| 33.212129
| 12.931894
| 0
| 0
| 0
| 0
| 12.934202
| 75.13281
| 48.272529
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 31.290788
| 79.117929
| 40.452697
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 325.66
| 62.437471
| 38.260071
| 0
| 16.981741
| 0
| 12.65464
| 4.5671
| 0
| 0
| 32.407577
| 25.150765
| 66.974679
| 0
| 56.521583
| 20.503438
| 5.920003
| 0.008619
| 0
| -4.048384
| -1.053547
| -23.270836
| 0.5
| 35
| 9
| 21
| 0
| 1
| 1
| 0
| 2
| 2
| 16
| 8
| 25
| 10
| 0
| 1
| 1
| 3
| -1.512
| 106.386
| 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
| 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
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
|
507
| 12.421625
| 12.421625
| 0.098463
| -6.2457
| 0.053958
| 868.389
| 840.165
| 868.038094
| 304
| 0
| 0.489555
| -0.387419
| 0.489555
| 0.387419
| 0.636364
| 0.981818
| 1.345455
| 31.312453
| 10.128426
| 2.49763
| -2.212174
| 2.712081
| -2.333011
| 7.692699
| -0.05046
| 3.789385
| 1.022632
| 2,257.097675
| 40.41312
| 26.699489
| 30.277198
| 25.462365
| 14.683988
| 20.665768
| 11.355769
| 17.580204
| 7.575287
| 13.478718
| 5.288598
| 10.240903
| -3.38
| 470,690,959,205.80334
| 41.259366
| 14.84756
| 8.798446
| 300.995692
| 70.908774
| 47.918153
| 23.489204
| 11.896679
| 0
| 42.409322
| 27.770768
| 28.22815
| 22.899851
| 0
| 0
| 0
| 0
| 25.868404
| 89.713063
| 65.515223
| 0
| 39.03807
| 0
| 49.079601
| 24.681099
| 33.362248
| 0
| 0
| 22.585869
| 11.896679
| 0
| 31.290788
| 128.875389
| 49.713307
| 0
| 12.455802
| 22.243715
| 0
| 22.327756
| 0
| 473.91
| 104.702687
| 67.849023
| 0
| 34.224434
| 0
| 21.788839
| 0
| 0
| 0
| 51.88326
| 20.941061
| 82.985643
| 0
| 83.188734
| 41.814639
| 8.682531
| -0.679371
| 0
| -11.777404
| -2.346766
| -24.145785
| 0.5
| 55
| 14
| 31
| 0
| 2
| 2
| 0
| 4
| 4
| 25
| 12
| 35
| 14
| 0
| 2
| 2
| 6
| -3.8598
| 171.4296
| 0
| 4
| 4
| 2
| 0
| 8
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N
|
508
| 10.431806
| 10.431806
| 3.442292
| -4.980903
| 0.510963
| 239.937
| 236.913
| 239.898992
| 72
| 0
| 0.489562
| -0.301873
| 0.489562
| 0.301873
| 0.666667
| 0.833333
| 1
| 31.335481
| 15.645989
| 2.517651
| -2.229296
| 2.776209
| -2.021149
| 7.740787
| 0.163306
| 1.442026
| 3.047354
| 254.361587
| 9.62132
| 5.132771
| 7.816053
| 5.12132
| 2.243168
| 6.729503
| 1.650616
| 6.421543
| 0.619089
| 5.571801
| 0.435896
| 4.728048
| 0.45
| 161.506887
| 10.530321
| 2.717587
| 2.741493
| 65.740647
| 14.680235
| 0
| 0
| 0
| 0
| 23.468091
| 0
| 13.695145
| 12.931894
| 0
| 0
| 0
| 0
| 0
| 41.307274
| 23.468091
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.468091
| 14.680235
| 26.627039
| 0
| 0
| 0
| 0
| 0
| 0
| 139.59
| 23.468091
| 13.695145
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.931894
| 14.680235
| 41.622292
| 0
| 25.237083
| 0
| 0
| 0
| 0
| 0
| 0
| -14.942708
| 0
| 12
| 3
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 3
| 12
| 0
| 0
| 1
| 1
| 1
| 0.351
| 32.7309
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
OP1(=O)OP(=O)(OP(=O)(O1)O)O
|
509
| 11.718187
| 11.718187
| 0.145209
| -5.526859
| 0.224856
| 505.299
| 485.139
| 505.01075
| 168
| 0
| 0.489543
| -0.383155
| 0.489543
| 0.383155
| 1.133333
| 1.8
| 2.4
| 32.133488
| 10.241028
| 2.401608
| -2.153317
| 2.657824
| -2.352561
| 7.661538
| -0.689198
| 2.867572
| 1.957876
| 1,056.867444
| 22.742276
| 15.683245
| 19.183023
| 13.674052
| 8.000605
| 13.401445
| 5.861654
| 11.220945
| 3.515192
| 8.495258
| 2.222215
| 6.214923
| -1.08
| 1,614,431.340908
| 25.182911
| 9.595371
| 7.876104
| 174.32878
| 25.307314
| 11.642267
| 12.238684
| 5.510539
| 0
| 23.468091
| 4.523747
| 23.663102
| 13.188362
| 0
| 11.336786
| 6.923737
| 19.541402
| 17.047481
| 50.980901
| 40.62274
| 0
| 9.967957
| 0
| 26.813052
| 12.340549
| 33.666314
| 0
| 0
| 10.300767
| 5.817863
| 0
| 34.804877
| 36.148485
| 39.805733
| 13.847474
| 21.958931
| 11.707383
| 0
| 0
| 0
| 215.5
| 23.468091
| 18.588556
| 0
| 13.027704
| 23.750475
| 10.571075
| 11.336786
| 18.63112
| 11.490837
| 23.112967
| 20.413902
| 47.35816
| 1.333354
| 44.539713
| 0
| 9.216003
| 0.907602
| 0
| 1.76704
| 3.547493
| -16.086032
| 0.416667
| 30
| 6
| 14
| 0
| 0
| 0
| 0
| 2
| 2
| 10
| 5
| 18
| 10
| 0
| 0
| 0
| 2
| 0.95874
| 103.0551
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
|
510
| 11.486043
| 11.486043
| 0.016898
| -1.52462
| 0.461178
| 218.208
| 208.128
| 218.057909
| 82
| 0
| 0.376068
| -0.475247
| 0.475247
| 0.376068
| 1.125
| 1.75
| 2.3125
| 16.375444
| 10.087082
| 2.064117
| -1.949376
| 2.027469
| -2.082493
| 6.370353
| -0.146298
| 2.293581
| 2.542862
| 431.591799
| 11.966255
| 8.420517
| 8.420517
| 7.609061
| 4.630473
| 4.630473
| 3.065098
| 3.065098
| 1.879022
| 1.879022
| 1.086187
| 1.086187
| -2.23
| 3,752.299061
| 11.842622
| 5.602334
| 3.492967
| 92.210253
| 5.106527
| 0
| 5.783245
| 0
| 5.783245
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 36.407855
| 6.07602
| 11.984273
| 0
| 19.490139
| 17.535795
| 0
| 0
| 0
| 6.420822
| 0
| 48.047327
| 0
| 0
| 0
| 0
| 0
| 0
| 22.642323
| 9.589074
| 0
| 16.77881
| 42.483876
| 0
| 0
| 0
| 71.44
| 11.75255
| 14.383612
| 0
| 12.204067
| 5.563451
| 6.07602
| 6.07602
| 30.331835
| 0
| 0
| 5.106527
| 0
| 0
| 32.308493
| 8.278546
| 0.536967
| -2.708972
| 8.586957
| 2.164676
| 0
| 0
| 0.083333
| 16
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 4
| 5
| 0
| 0
| 0
| 1
| 1.4693
| 57.1723
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(=O)CC=CC(=O)C(=O)O
|
511
| 10.499421
| 10.499421
| 0.747083
| -2.593032
| 0.452939
| 206.15
| 196.07
| 206.042653
| 80
| 0
| 0.335816
| -0.48121
| 0.48121
| 0.335816
| 1.214286
| 1.642857
| 1.857143
| 16.414721
| 9.864393
| 2.447586
| -2.234829
| 2.210138
| -2.470161
| 5.874191
| -0.173927
| 1.982191
| 4.908378
| 267.211876
| 11.516508
| 7.298056
| 7.298056
| 6.191282
| 3.595952
| 3.595952
| 2.941361
| 2.941361
| 1.788354
| 1.788354
| 0.850148
| 0.850148
| -1.63
| 566.90666
| 12.37
| 4.052456
| 2.697986
| 78.590405
| 20.42611
| 5.917906
| 5.601051
| 0
| 0
| 17.907916
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 6.420822
| 34.809721
| 17.907916
| 0
| 0
| 5.917906
| 18.94561
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.935076
| 14.383612
| 5.917906
| 13.344559
| 0
| 0
| 0
| 0
| 132.13
| 35.847694
| 19.490139
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 31.157645
| 34.524762
| -2.593032
| -6.803356
| 0
| -0.949769
| 0.747083
| 0
| 0.571429
| 14
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -1.0025
| 41.6382
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(CC(=O)O)C(=O)O)(C(=O)O)O
|
512
| 12.161659
| 12.161659
| 0.090255
| -5.044594
| 0.19004
| 483.33
| 465.186
| 483.079128
| 176
| 0
| 0.529456
| -0.504241
| 0.529456
| 0.504241
| 1.212121
| 1.969697
| 2.727273
| 31.204696
| 10.128387
| 2.453963
| -2.172831
| 2.458782
| -2.33308
| 7.475844
| -0.050766
| 3.305539
| 1.434442
| 1,252.150621
| 23.913485
| 16.493987
| 17.388414
| 15.587025
| 9.256024
| 10.751469
| 6.945617
| 8.323502
| 4.833296
| 5.705199
| 3.196932
| 3.892844
| -3.33
| 24,185,219.794612
| 22.849393
| 8.549569
| 4.324537
| 183.794887
| 35.420387
| 35.719371
| 29.191965
| 0
| 0
| 13.792002
| 13.984258
| 24.311521
| 0
| 0
| 6.066367
| 12.132734
| 0
| 12.934202
| 48.463464
| 30.773743
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 36.417193
| 0
| 11.499024
| 5.733667
| 5.817863
| 11.499024
| 7.822697
| 75.726643
| 18.349406
| 0
| 16.58589
| 30.853741
| 0
| 11.163878
| 0
| 232.6
| 62.00116
| 34.679107
| 0
| 16.981741
| 0
| 12.132734
| 23.288107
| 0
| 0
| 19.475683
| 14.994278
| 28.115591
| 0
| 33.736516
| 39.775139
| 5.603685
| -2.838533
| 3.34412
| -3.127995
| -0.758374
| -5.044594
| 0.294118
| 33
| 7
| 15
| 0
| 1
| 1
| 1
| 2
| 3
| 14
| 6
| 16
| 6
| 0
| 1
| 1
| 4
| -0.5871
| 106.6234
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
|
513
| 10.525972
| 10.525972
| 0.929954
| -2.780093
| 0.452939
| 206.15
| 196.07
| 206.042653
| 80
| 0
| 0.336707
| -0.481139
| 0.481139
| 0.336707
| 1.214286
| 1.642857
| 1.857143
| 16.418609
| 9.857089
| 2.469559
| -2.245674
| 2.21888
| -2.490188
| 5.888692
| -0.177398
| 2.004572
| 4.985333
| 271.211876
| 11.516508
| 7.298056
| 7.298056
| 6.213937
| 3.618607
| 3.618607
| 2.859848
| 2.859848
| 1.877845
| 1.877845
| 0.84874
| 0.84874
| -1.63
| 591.348825
| 12.37
| 4.052456
| 2.426603
| 78.590405
| 20.42611
| 0
| 5.601051
| 0
| 0
| 17.907916
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 12.338728
| 34.809721
| 17.907916
| 0
| 0
| 5.917906
| 18.94561
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.935076
| 14.383612
| 5.917906
| 13.344559
| 0
| 0
| 0
| 0
| 132.13
| 35.847694
| 19.490139
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 31.171742
| 34.636221
| -2.780093
| -6.717546
| 0
| -1.156944
| 0.929954
| 0
| 0.571429
| 14
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -1.0025
| 41.6382
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
|
514
| 10.958498
| 10.958498
| 0.33892
| -5.185432
| 0.378866
| 308.116
| 294.004
| 308.00622
| 108
| 0
| 0.48061
| -0.481151
| 0.481151
| 0.48061
| 1.277778
| 1.777778
| 2.166667
| 31.270248
| 9.99042
| 2.330744
| -2.209342
| 2.57093
| -2.287898
| 7.602368
| -0.141804
| 1.929562
| 4.224341
| 383.829143
| 14.612884
| 9.293057
| 11.081911
| 7.830716
| 4.513544
| 7.539286
| 3.691463
| 6.521124
| 1.636677
| 3.821896
| 0.953038
| 2.538904
| -0.31
| 2,271.094716
| 17.69
| 6.225497
| 9.692771
| 102.022964
| 24.89329
| 0
| 0
| 0
| 0
| 21.6147
| 9.318284
| 9.130097
| 4.310631
| 0
| 0
| 6.923737
| 6.420822
| 18.628754
| 47.652302
| 21.6147
| 0
| 0
| 0
| 25.366431
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 43.070528
| 22.759012
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 170.82
| 40.243454
| 19.031161
| 0
| 6.420822
| 0
| 6.923737
| 0
| 0
| 0
| 8.834379
| 19.786762
| 28.889075
| 0
| 35.741675
| 17.916227
| -1.686549
| -1.279029
| 0
| -0.958523
| 0.546306
| -10.141405
| 0.833333
| 18
| 5
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 12
| 8
| 0
| 0
| 0
| 0
| -0.1715
| 56.4
| 1
| 1
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
|
515
| 12.711581
| 12.711581
| 0.121876
| -1.480564
| 0.088845
| 878.885
| 828.485
| 878.322182
| 338
| 0
| 0.307408
| -0.48123
| 0.48123
| 0.307408
| 0.603175
| 1.095238
| 1.619048
| 16.38645
| 9.678415
| 2.511814
| -2.328165
| 2.539862
| -2.332324
| 6.029429
| -0.140549
| 3.801355
| 2.001319
| 2,413.474614
| 46.714085
| 34.792698
| 34.792698
| 29.441047
| 20.151813
| 20.151813
| 16.754211
| 16.754211
| 12.432452
| 12.432452
| 9.658384
| 9.658384
| -6.99
| 14,775,850,801,186.42
| 47.065384
| 18.549436
| 10.215895
| 358.684721
| 56.136965
| 0
| 0
| 0
| 0
| 47.754442
| 43.348702
| 0
| 0
| 0
| 13.847474
| 72.585974
| 94.651377
| 31.380326
| 79.208517
| 65.115252
| 0
| 15.284746
| 27.658198
| 104.241893
| 0
| 68.196656
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 104.286304
| 70.460406
| 22.665793
| 117.167303
| 28.159543
| 0
| 11.649125
| 0
| 354.37
| 121.786808
| 79.208517
| 0
| 105.509534
| 0
| 0
| 12.15204
| 20.771212
| 0
| 15.284746
| 4.992405
| 0
| 0
| 109.874421
| 83.465222
| -0.128614
| -11.786102
| 0
| -1.999178
| 4.740919
| 0
| 0.465116
| 63
| 11
| 20
| 0
| 3
| 3
| 0
| 2
| 2
| 10
| 11
| 20
| 20
| 0
| 1
| 1
| 5
| 4.1734
| 219.6485
| 8
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 8
| 8
| 8
| 0
| 0
| 0
| 1
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C(C(C(=N2)C=C3C(C(C(=CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O
|
516
| 13.578206
| 13.578206
| 0.058625
| -2.516097
| 0.09582
| 894.884
| 844.484
| 894.317096
| 344
| 0
| 0.308429
| -0.48123
| 0.48123
| 0.308429
| 0.6875
| 1.21875
| 1.765625
| 16.586632
| 9.621661
| 2.73853
| -2.450141
| 2.635747
| -2.569047
| 6.018197
| -0.200027
| 3.86521
| 1.786136
| 2,454.698698
| 47.266491
| 35.200946
| 35.200946
| 29.826787
| 20.560061
| 20.560061
| 17.577168
| 17.577168
| 13.382347
| 13.382347
| 10.542756
| 10.542756
| -6.77
| 27,047,626,615,914.55
| 46.726184
| 17.073506
| 8.378931
| 363.482038
| 60.873828
| 0
| 5.601051
| 5.724986
| 0
| 47.754442
| 38.356297
| 4.992405
| 0
| 0
| 13.847474
| 67.01287
| 83.542458
| 36.792205
| 83.94538
| 59.542147
| 0
| 15.284746
| 27.658198
| 115.567929
| 0
| 62.499617
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 110.011289
| 80.798319
| 22.665793
| 117.167303
| 22.462503
| 0
| 6.07602
| 0
| 363.6
| 133.112845
| 79.208517
| 0
| 94.23939
| 0
| 0
| 19.075777
| 13.847474
| 0
| 15.284746
| 9.729268
| 6.076273
| 0
| 110.907099
| 86.528234
| -6.776568
| -11.691121
| 0
| -2.573412
| 4.362827
| 0
| 0.511628
| 64
| 11
| 21
| 0
| 4
| 4
| 0
| 2
| 2
| 12
| 11
| 21
| 18
| 0
| 2
| 2
| 6
| 2.8184
| 217.8125
| 7
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 7
| 7
| 8
| 1
| 0
| 0
| 1
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC(=O)OC13C(C4=C(C(=C(N4)CC5=C(C(=C(N5)C=C6C(C(C(=CC(=N3)C2CCC(=O)O)N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O
|
517
| 10.94138
| 10.94138
| 0.872205
| -4.846948
| 0.320565
| 258.119
| 247.031
| 258.014069
| 94
| 0
| 0.469508
| -0.481158
| 0.481158
| 0.469508
| 1.25
| 1.75
| 2.125
| 31.204461
| 10.079006
| 2.277032
| -2.143655
| 2.349467
| -2.37026
| 7.458636
| -0.144192
| 2.101484
| 4.177695
| 307.121071
| 12.930721
| 7.885189
| 8.779616
| 7.131716
| 3.93944
| 5.469737
| 2.840374
| 4.079727
| 1.453089
| 1.918538
| 0.738207
| 1.033622
| -0.83
| 1,464.734263
| 15.17
| 6.041289
| 6.61647
| 89.52133
| 25.106405
| 12.710848
| 5.783245
| 0
| 0
| 13.792002
| 14.112822
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 12.524788
| 43.784275
| 19.575247
| 0
| 0
| 0
| 18.628754
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 55.67377
| 18.67787
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 161.59
| 44.810884
| 14.154123
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 25.106405
| 13.953653
| 0
| 37.518625
| 26.25833
| 0
| -2.659878
| 0
| -4.795334
| -1.122893
| -4.846948
| 0.666667
| 16
| 5
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 10
| 7
| 0
| 0
| 0
| 0
| -2.1387
| 47.2695
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)COP(=O)(O)O)O)O)C(=O)O
|
518
| 10.578885
| 10.578885
| 0.329475
| -4.510515
| 0.20831
| 381.494
| 341.174
| 381.26441
| 152
| 0
| 0.469134
| -0.391421
| 0.469134
| 0.391421
| 0.84
| 1.24
| 1.64
| 31.204462
| 10.020348
| 2.201221
| -2.183828
| 2.352637
| -2.380174
| 7.458299
| 0.093105
| 2.555293
| 3.330191
| 337.428114
| 18.968409
| 15.944003
| 16.838431
| 11.865191
| 10.002292
| 11.532589
| 7.048861
| 8.288214
| 4.532829
| 5.01825
| 2.879555
| 3.245879
| 0.03
| 174,564.838819
| 25.03
| 16.221666
| 18.614915
| 153.329015
| 20.627018
| 0
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 90.394418
| 6.420822
| 0
| 18.752689
| 23.982146
| 7.822697
| 0
| 0
| 5.733667
| 108.961047
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 33.64604
| 9.088795
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 113.01
| 19.968504
| 9.671576
| 0
| 6.606882
| 6.420822
| 19.262465
| 64.208216
| 0
| 0
| 11.447484
| 15.520491
| 14.891678
| 0
| 17.197869
| 9.833717
| 5.653236
| 0
| -0.759304
| 16.249003
| 1.916538
| -4.510515
| 1
| 25
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 18
| 0
| 0
| 0
| 0
| 4.2652
| 102.2903
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(C(COP(=O)(O)O)N)O
|
519
| 12.642113
| 12.642113
| 0.025874
| -5.573147
| 0.050098
| 853.631
| 811.295
| 853.151988
| 306
| 0
| 0.480708
| -0.392925
| 0.480708
| 0.392925
| 1.055556
| 1.722222
| 2.37037
| 32.16658
| 9.868617
| 2.500238
| -2.295616
| 2.608968
| -2.461778
| 8.131758
| -0.13659
| 3.603303
| 1.506849
| 1,779.053348
| 40.647689
| 28.80587
| 32.305648
| 24.91094
| 15.63788
| 21.144665
| 12.342933
| 17.730988
| 7.226909
| 11.223512
| 4.595178
| 8.215044
| -2.48
| 129,987,117,283.29327
| 45.906093
| 19.108081
| 13.918428
| 310.30764
| 55.997336
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 6.923737
| 37.099
| 25.64505
| 85.590721
| 69.141353
| 0
| 30.152612
| 5.41499
| 70.360588
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 133.917862
| 50.697492
| 5.41499
| 39.840756
| 12.65464
| 0
| 11.163878
| 0
| 383.86
| 90.658938
| 62.971985
| 0
| 53.781027
| 0
| 28.983625
| 20.771212
| 0
| 0
| 34.419891
| 19.518025
| 61.921428
| 0.938542
| 86.859968
| 35.159396
| 4.232462
| -1.253693
| 0
| -7.790928
| 1.833268
| -16.400442
| 0.68
| 54
| 11
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 29
| 21
| 0
| 1
| 1
| 3
| -1.5644
| 183.3959
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
|
520
| 14.802372
| 14.802372
| 0.010581
| -2.315625
| 0.084116
| 908.911
| 856.495
| 908.332746
| 350
| 0
| 0.307395
| -0.48123
| 0.48123
| 0.307395
| 0.630769
| 1.2
| 1.738462
| 16.386745
| 9.586499
| 2.669011
| -2.436395
| 2.603795
| -2.587192
| 6.074705
| -0.143151
| 3.77864
| 2.046439
| 2,454.588006
| 48.559384
| 36.200566
| 36.200566
| 30.1917
| 20.800862
| 20.800862
| 17.761538
| 17.761538
| 13.605028
| 13.605028
| 10.55278
| 10.55278
| -6.93
| 28,739,521,041,076.08
| 49.091249
| 18.280356
| 9.347883
| 370.29419
| 51.152986
| 5.538925
| 5.783245
| 0
| 0
| 47.754442
| 53.135644
| 0
| 0
| 0
| 13.847474
| 67.879893
| 89.181427
| 37.092011
| 84.003054
| 64.961057
| 0
| 10.300767
| 32.147687
| 123.125377
| 0
| 56.828106
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 116.33618
| 68.834121
| 22.162877
| 114.417924
| 44.298157
| 0
| 0
| 0
| 368.01
| 132.606063
| 84.003054
| 0
| 100.700386
| 0
| 6.923737
| 26.847232
| 0
| 0
| 10.300767
| 9.984809
| 0
| 0
| 127.707161
| 84.432695
| -6.715308
| -12.660275
| 0
| -5.625503
| 5.527898
| 0
| 0.522727
| 65
| 10
| 21
| 0
| 4
| 4
| 0
| 1
| 1
| 12
| 10
| 21
| 21
| 0
| 1
| 1
| 5
| 3.6435
| 224.2288
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 8
| 8
| 9
| 1
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C12C3=C(C(C(=N3)CC4=C(C(=C(N4)CC5=C(C(C(=N5)C=C(N1)C(C2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O
|
521
| 10.143287
| 10.143287
| 0.008796
| -1.475139
| 0.415561
| 130.099
| 124.051
| 130.026609
| 50
| 0
| 0.371662
| -0.475501
| 0.475501
| 0.371662
| 1.444444
| 2
| 2.333333
| 16.375532
| 10.223828
| 2.083223
| -1.849995
| 1.85412
| -2.111689
| 6.323061
| -0.148703
| 1.822759
| 3.508405
| 137.893421
| 7.276021
| 4.663522
| 4.663522
| 4.180739
| 2.379359
| 2.379359
| 1.433671
| 1.433671
| 0.727787
| 0.727787
| 0.296953
| 0.296953
| -1.19
| 80.2014
| 7.81
| 3.76875
| 3.397372
| 51.47782
| 9.901065
| 6.286161
| 0
| 5.783245
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 19.490139
| 18.038711
| 0
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.145238
| 14.383612
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 71.44
| 11.75255
| 14.383612
| 0
| 12.841643
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 29.469714
| 7.943157
| 0
| -2.389861
| 0
| 0.310324
| 0
| 0
| 0.4
| 9
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| -0.3808
| 27.9408
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)C(=O)O)C=O
|
522
| 10.053889
| 10.053889
| 1.743056
| -2.460648
| 0.317594
| 148.07
| 144.038
| 148.000788
| 56
| 0
| 0.375176
| -0.478971
| 0.478971
| 0.375176
| 1.1
| 1.5
| 1.6
| 16.413159
| 10.225914
| 2.279755
| -1.965567
| 1.847165
| -2.342642
| 6.37798
| -0.160866
| 1.840619
| 4.2234
| 182.186838
| 8.309401
| 4.643736
| 4.643736
| 4.464102
| 2.145135
| 2.145135
| 1.410177
| 1.410177
| 0.693049
| 0.693049
| 0.229104
| 0.229104
| -1.43
| 106.755911
| 8.57
| 2.924668
| 1.824424
| 54.701345
| 15.319582
| 0
| 0
| 6.103966
| 5.783245
| 11.938611
| 4.794537
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 29.703194
| 17.721856
| 0
| 0
| 0
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.145404
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 111.9
| 23.825822
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 29.437222
| 23.931019
| 0
| -5.574259
| 0
| -2.460648
| 0
| 0
| 0.25
| 10
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 3
| 0
| 0
| 0
| 0
| -1.9144
| 26.2854
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)C(=O)O)(C(=O)O)O
|
523
| 9.721435
| 9.721435
| 0.75463
| -1.789352
| 0.45534
| 134.087
| 128.039
| 134.021523
| 52
| 0
| 0.332635
| -0.481147
| 0.481147
| 0.332635
| 1.333333
| 1.777778
| 1.888889
| 16.404467
| 10.253331
| 2.15603
| -1.974184
| 1.890044
| -2.221425
| 5.787164
| -0.152494
| 1.634374
| 3.632432
| 128.919685
| 7.439158
| 4.442594
| 4.442594
| 4.036581
| 2.164138
| 2.164138
| 1.451898
| 1.451898
| 0.65303
| 0.65303
| 0.252713
| 0.252713
| -1.1
| 60.471844
| 7.9
| 3.032307
| 3.47971
| 50.539823
| 15.319582
| 0
| 6.103966
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 24.908657
| 11.938611
| 0
| 0
| 0
| 12.524788
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.362159
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 94.83
| 24.463399
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 19.412269
| 24.143472
| 0
| -2.845093
| 0
| -2.543981
| 0
| 0
| 0.5
| 9
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -1.0934
| 25.8954
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)O)C(=O)O
|
524
| 14.841688
| 14.841688
| 0.006063
| -2.328578
| 0.07639
| 922.938
| 868.506
| 922.348396
| 356
| 0
| 0.307088
| -0.48123
| 0.48123
| 0.307088
| 0.651515
| 1.212121
| 1.742424
| 16.386789
| 9.586427
| 2.670617
| -2.436398
| 2.6088
| -2.587191
| 6.181655
| -0.143151
| 3.75412
| 2.048736
| 2,456.466988
| 49.482034
| 37.14778
| 37.14778
| 30.537652
| 21.248076
| 21.248076
| 18.511783
| 18.511783
| 14.113003
| 14.113003
| 11.005099
| 11.005099
| -6.8
| 38,227,597,716,881.08
| 50.203445
| 18.231116
| 9.191209
| 377.052535
| 46.169008
| 5.538925
| 5.783245
| 0
| 0
| 47.754442
| 58.128049
| 0
| 0
| 0
| 13.847474
| 74.822936
| 83.505256
| 42.630936
| 84.003054
| 70.672742
| 0
| 5.316789
| 37.140092
| 135.588039
| 0
| 45.459556
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 122.602812
| 43.150835
| 22.162877
| 124.510189
| 60.43677
| 0
| 0
| 0
| 364.58
| 138.144988
| 84.003054
| 0
| 95.043521
| 0
| 6.923737
| 26.847232
| 6.923737
| 0
| 5.316789
| 14.977214
| 0
| 0
| 130.120983
| 84.819831
| -8.738932
| -12.717832
| 0
| -5.816028
| 7.081979
| 0
| 0.555556
| 66
| 9
| 21
| 0
| 5
| 5
| 0
| 0
| 0
| 13
| 9
| 21
| 21
| 0
| 1
| 1
| 5
| 4.5155
| 229.9541
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 9
| 1
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C12C3=C(C(C(=N3)CC4=NC(CC5=C(C(C(=N5)C=C(N1)C(C2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O
|
525
| 9.173611
| 9.173611
| 0.638889
| 0.638889
| 0.40326
| 58.08
| 52.032
| 58.041865
| 24
| 0
| 0.119215
| -0.303414
| 0.303414
| 0.119215
| 2
| 2.25
| 2.25
| 16.12867
| 10.573322
| 1.52151
| -1.510258
| 1.529667
| -1.546034
| 5.477669
| -0.107089
| 1.370951
| 2.296835
| 17.245112
| 3.414214
| 2.692705
| 2.692705
| 1.914214
| 1.351057
| 1.351057
| 0.574915
| 0.574915
| 0.166667
| 0.166667
| 0
| 0
| -0.33
| 6.854753
| 3.67
| 2.67
| 1.67
| 25.630657
| 4.794537
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 6.420822
| 0
| 4.794537
| 6.286161
| 0
| 0
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 4.794537
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 6.420822
| 6.286161
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 9.173611
| 0
| 0
| 0
| 0
| 1.513889
| 1.8125
| 0
| 0.666667
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0.5953
| 16.355
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC=O
|
526
| 10.184628
| 10.184628
| 0.058333
| -1.08597
| 0.534644
| 161.157
| 150.069
| 161.068808
| 64
| 0
| 0.320104
| -0.480085
| 0.480085
| 0.320104
| 1.636364
| 2.181818
| 2.545455
| 16.531767
| 10.22578
| 2.102315
| -2.044592
| 1.889382
| -2.309866
| 5.726521
| -0.143732
| 1.860992
| 3.387645
| 156.661273
| 8.853371
| 6.240873
| 6.240873
| 5.036581
| 3.154911
| 3.154911
| 2.073449
| 2.073449
| 1.051378
| 1.051378
| 0.453097
| 0.453097
| -1.1
| 182.377185
| 9.9
| 4.675103
| 5.349438
| 64.134675
| 15.577058
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 13.344559
| 6.606882
| 19.432465
| 11.938611
| 0
| 0
| 5.733667
| 19.3864
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 29.693861
| 14.325937
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 89.62
| 17.980451
| 9.589074
| 0
| 13.027704
| 0
| 0
| 6.923737
| 0
| 0
| 4.736863
| 10.840195
| 4.480417
| 0
| 20.294143
| 8.281746
| 5.11186
| -1.514129
| -0.949676
| 0.147731
| 1.314574
| 0
| 0.666667
| 11
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 5
| 4
| 0
| 0
| 0
| 0
| -0.6485
| 36.8612
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)OCCC(C(=O)O)N
|
527
| 9.744583
| 9.744583
| 0.981867
| -4.600424
| 0.460868
| 156.03
| 150.99
| 155.982375
| 54
| 0
| 0.46964
| -0.479521
| 0.479521
| 0.46964
| 1.555556
| 2
| 2.111111
| 31.204461
| 10.770382
| 2.144761
| -1.988956
| 2.345614
| -2.041839
| 7.458593
| -0.139363
| 1.593855
| 3.525453
| 145.13685
| 7.491564
| 4.220706
| 5.115133
| 3.916502
| 1.835108
| 3.365405
| 1.157753
| 2.397105
| 0.3562
| 0.821648
| 0.139307
| 0.417922
| -0.42
| 51.003357
| 8.58
| 2.931903
| 7.58
| 50.311572
| 14.893351
| 0
| 6.606882
| 0
| 0
| 13.792002
| 4.523747
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 28.776683
| 13.792002
| 0
| 0
| 0
| 0
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 27.469538
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 104.06
| 20.398884
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 14.893351
| 13.302454
| 0
| 25.361806
| 7.808472
| 0
| -1.418218
| 0
| 0
| -0.981867
| -4.600424
| 0.5
| 9
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 7
| 3
| 0
| 0
| 0
| 0
| -0.8197
| 25.6319
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)O)OP(=O)(O)O
|
528
| 12.345724
| 12.345724
| 0.029219
| -1.316641
| 0.165562
| 472.462
| 448.27
| 472.18188
| 180
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.294118
| 2
| 2.617647
| 16.371465
| 10.102892
| 2.284266
| -2.348333
| 2.249977
| -2.493934
| 5.96555
| -0.140088
| 2.792683
| 1.616786
| 1,148.742986
| 24.827698
| 17.869077
| 17.869077
| 16.18878
| 10.212401
| 10.212401
| 7.476847
| 7.476847
| 5.158786
| 5.158786
| 3.435124
| 3.435124
| -4.62
| 26,473,804.912784
| 24.030936
| 10.331189
| 5.590554
| 192.240601
| 41.780976
| 11.859704
| 5.687386
| 5.948339
| 5.90718
| 17.497877
| 19.792895
| 4.794537
| 4.983979
| 0
| 0
| 30.68629
| 30.761172
| 12.380376
| 24.596666
| 47.3253
| 5.409284
| 15.284746
| 0
| 24.925325
| 34.356667
| 40.182724
| 0
| 0
| 32.14321
| 23.140975
| 0
| 0
| 69.538532
| 9.589074
| 5.409284
| 23.199632
| 29.060005
| 0
| 0
| 0
| 226.62
| 29.446898
| 24.284676
| 0
| 36.082661
| 24.594762
| 6.338535
| 17.032644
| 12.132734
| 0
| 25.918323
| 16.249478
| 0
| 0
| 54.440888
| 34.162934
| 6.041266
| -2.754931
| 4.612641
| 0.418195
| 0.745673
| 0
| 0.3
| 34
| 9
| 14
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 8
| 14
| 10
| 0
| 0
| 0
| 3
| -0.28043
| 123.502
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 2
| 5
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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(N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
529
| 12.646648
| 12.646648
| 0.028618
| -5.568147
| 0.049925
| 852.647
| 809.303
| 852.167973
| 306
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.074074
| 1.740741
| 2.388889
| 32.16658
| 9.868617
| 2.500231
| -2.295616
| 2.60896
| -2.461782
| 8.131765
| -0.136587
| 3.603303
| 1.506849
| 1,780.276615
| 40.647689
| 28.936006
| 32.435785
| 24.91094
| 15.713014
| 21.2198
| 12.471195
| 17.859251
| 7.253473
| 11.250076
| 4.616867
| 8.258423
| -2.48
| 129,987,117,283.29327
| 45.906093
| 19.108081
| 13.918428
| 310.853297
| 56.624476
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 6.923737
| 43.140841
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 11.148658
| 70.298462
| 37.789798
| 12.65464
| 0
| 0
| 22.100912
| 5.817863
| 0
| 35.229976
| 128.74921
| 50.697492
| 5.41499
| 39.840756
| 12.65464
| 0
| 11.163878
| 0
| 389.65
| 84.554972
| 57.865458
| 0
| 54.070015
| 5.752854
| 28.983625
| 13.847474
| 6.923737
| 0
| 34.419891
| 25.251692
| 61.960873
| 1.018542
| 86.993058
| 26.14994
| 9.802452
| -1.159234
| -0.279712
| -6.740015
| 2.140405
| -16.386311
| 0.68
| 54
| 12
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 29
| 21
| 0
| 1
| 1
| 3
| -1.598
| 185.3645
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N
|
530
| 12.963314
| 12.963314
| 0.077788
| -1.654133
| 0.079854
| 894.928
| 840.496
| 894.353482
| 346
| 0
| 0.307088
| -0.48123
| 0.48123
| 0.307088
| 0.640625
| 1.203125
| 1.75
| 16.386575
| 9.609044
| 2.626432
| -2.437825
| 2.602403
| -2.538579
| 6.125491
| -0.141654
| 3.721256
| 2.012175
| 2,352.340244
| 47.904684
| 36.162561
| 36.162561
| 29.594276
| 20.716981
| 20.716981
| 18.243275
| 18.243275
| 13.956629
| 13.956629
| 10.551104
| 10.551104
| -6.6
| 15,576,341,692,063.855
| 48.432106
| 17.519668
| 9.076304
| 366.491007
| 51.485796
| 0
| 0
| 0
| 0
| 47.754442
| 48.341107
| 0
| 0
| 0
| 13.847474
| 80.898956
| 77.055143
| 48.184507
| 79.208517
| 59.177812
| 0
| 10.633577
| 32.147687
| 129.167218
| 0
| 57.232616
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 111.107882
| 38.356297
| 22.162877
| 118.089367
| 67.217425
| 0
| 0
| 0
| 347.18
| 132.361743
| 79.208517
| 0
| 88.608053
| 0
| 0
| 12.15204
| 34.618686
| 0
| 10.633577
| 9.984809
| 0
| 0
| 109.851599
| 88.097742
| -6.091139
| -11.111178
| 0
| -2.613013
| 7.949323
| 0
| 0.545455
| 64
| 10
| 20
| 0
| 5
| 5
| 0
| 0
| 0
| 12
| 10
| 20
| 20
| 0
| 1
| 1
| 5
| 4.5888
| 224.1138
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 8
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC3=C(C(C(=N3)C=C4C(C(C(N4)(C5=C(C(C(=CC(=N1)C(=C2CC(=O)O)CCC(=O)O)N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O
|
531
| 0
| 0
| 0
| 0
| 0.330795
| 80.976
| 78.96
| 81.932171
| 8
| 0
| null | null | null | null | 1
| 1
| 1
| null | null | null | null | null | null | null | null | 0
| 0
| 0
| 0
| 0.5
| 2.598076
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0.519481
| 0
| 1.519481
| 0.444481
| 4.219481
| 17.964098
| 0
| 0
| 0
| 0
| 0
| 17.068678
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.068678
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.068678
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.068678
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| -0.9162
| 8.544
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[SeH2]
|
532
| 12.979376
| 12.979376
| 0.094586
| -1.549451
| 0.081302
| 896.944
| 840.496
| 896.369132
| 348
| 0
| 0.307088
| -0.48123
| 0.48123
| 0.307088
| 0.6875
| 1.28125
| 1.828125
| 16.386613
| 9.570833
| 2.662277
| -2.484522
| 2.606069
| -2.630825
| 6.124247
| -0.143658
| 3.721256
| 1.984711
| 2,272.830501
| 47.904684
| 36.317262
| 36.317262
| 29.594276
| 20.971035
| 20.971035
| 18.683281
| 18.683281
| 14.543433
| 14.543433
| 11.153399
| 11.153399
| -6.34
| 15,576,341,692,063.855
| 48.687866
| 17.673445
| 9.170758
| 367.18061
| 51.485796
| 0
| 0
| 0
| 0
| 47.754442
| 48.341107
| 0
| 0
| 0
| 13.847474
| 75.325852
| 77.27601
| 54.226348
| 79.208517
| 59.177812
| 0
| 10.633577
| 38.065593
| 135.209058
| 0
| 45.962472
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 117.149723
| 38.356297
| 28.080784
| 118.089367
| 55.947281
| 0
| 0
| 0
| 347.18
| 144.32149
| 79.208517
| 0
| 71.764805
| 5.573105
| 0
| 12.15204
| 34.618686
| 0
| 10.633577
| 9.984809
| 0
| 0
| 109.981452
| 88.375305
| -5.832438
| -11.957119
| -1.073694
| -2.195809
| 8.11897
| 0
| 0.590909
| 64
| 10
| 20
| 0
| 5
| 5
| 0
| 0
| 0
| 12
| 10
| 20
| 20
| 0
| 2
| 2
| 5
| 4.3195
| 224.3658
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 8
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CC3=C(C(C(=N3)C=C4C(C(C(N4)(C5C(C(C(=CC(=N1)C(=C2CC(=O)O)CCC(=O)O)N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O
|
533
| 9.958333
| 9.958333
| 0.641204
| -0.868056
| 0.470407
| 101.105
| 94.049
| 101.047678
| 40
| 0
| 0.323173
| -0.479875
| 0.479875
| 0.323173
| 1.714286
| 2.142857
| 2.142857
| 16.370008
| 10.307911
| 2.455915
| -1.949165
| 2.311989
| -2.314801
| 5.812612
| -0.139106
| 2.20541
| 2.546611
| 106.257422
| 5.491564
| 3.847026
| 3.847026
| 3.150482
| 2.173513
| 2.173513
| 1.961292
| 1.961292
| 1.214602
| 1.214602
| 0.348534
| 0.348534
| -0.57
| 57.340667
| 4.585521
| 0.979577
| 0.587245
| 41.123893
| 10.840195
| 5.538925
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 18.380568
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.614758
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 63.32
| 11.508231
| 4.794537
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.958333
| 8.1875
| 4.356481
| -0.868056
| 0
| 1.282407
| 0
| 0
| 0.75
| 7
| 3
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 1
| 0
| 1
| 1
| -0.4377
| 23.7882
| 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
| 0
| 0
|
C1CC1(C(=O)O)N
|
534
| 13.065376
| 13.065376
| 0.000745
| -1.62822
| 0.081701
| 880.989
| 820.509
| 880.410603
| 344
| 0
| 0.303821
| -0.48123
| 0.48123
| 0.303821
| 0.730159
| 1.285714
| 1.809524
| 16.383596
| 9.552463
| 2.66528
| -2.47594
| 2.622178
| -2.551146
| 6.069105
| -0.143462
| 3.752598
| 1.985397
| 2,205.502241
| 47.360714
| 36.909013
| 36.909013
| 29.05547
| 21.264926
| 21.264926
| 19.262107
| 19.262107
| 15.270095
| 15.270095
| 11.886413
| 11.886413
| -5.68
| 9,984,229,617,898.932
| 48.353418
| 17.125842
| 8.561606
| 364.62486
| 41.06248
| 0
| 0
| 0
| 0
| 41.785137
| 48.538974
| 0
| 0
| 0
| 34.273884
| 63.173812
| 94.852798
| 42.079196
| 69.307452
| 58.920192
| 0
| 5.316789
| 54.89381
| 142.635711
| 0
| 34.692328
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 111.785575
| 33.56176
| 39.916596
| 125.51602
| 49.669542
| 0
| 0
| 0
| 310.21
| 130.925532
| 69.307452
| 0
| 56.354476
| 33.839723
| 0
| 0
| 41.542423
| 6.923737
| 11.895724
| 14.977214
| 0
| 0
| 103.654624
| 75.177211
| -3.707236
| -11.744888
| -1.141326
| -3.300539
| 16.478821
| 0
| 0.644444
| 63
| 8
| 18
| 0
| 5
| 5
| 0
| 0
| 0
| 11
| 8
| 18
| 18
| 0
| 0
| 0
| 5
| 5.7143
| 227.7143
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 7
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC1C2=C(C(=C)C(N2)(CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)C)CCC(=O)O
|
535
| 13.073249
| 13.073249
| 0.008181
| -1.610016
| 0.082975
| 883.005
| 820.509
| 882.426253
| 346
| 0
| 0.303821
| -0.48123
| 0.48123
| 0.303821
| 0.634921
| 1.174603
| 1.698413
| 16.383598
| 9.550797
| 2.668195
| -2.476374
| 2.623764
| -2.551419
| 6.120779
| -0.143467
| 3.749948
| 1.97353
| 2,138.130473
| 47.360714
| 37.303821
| 37.303821
| 29.042851
| 21.61454
| 21.61454
| 19.934448
| 19.934448
| 15.886651
| 15.886651
| 12.391842
| 12.391842
| -5.29
| 9,835,477,242,136.531
| 48.737054
| 17.353248
| 8.696372
| 365.349526
| 35.745692
| 0
| 0
| 0
| 0
| 41.785137
| 53.531379
| 0
| 0
| 0
| 41.542423
| 51.021771
| 100.282434
| 42.582111
| 69.307452
| 64.631877
| 0
| 0
| 71.219111
| 150.062364
| 0
| 11.270144
| 0
| 0
| 0
| 0
| 0
| 0
| 118.000176
| 33.56176
| 51.249492
| 132.439757
| 31.239763
| 0
| 0
| 0
| 310.54
| 136.340523
| 69.307452
| 0
| 62.775297
| 22.70816
| 0
| 0
| 34.618686
| 20.771212
| 0
| 19.969619
| 0
| 0
| 109.126215
| 71.663892
| -4.121138
| -11.915316
| -1.799962
| -2.903108
| 14.199418
| 0
| 0.711111
| 63
| 7
| 18
| 0
| 5
| 5
| 0
| 0
| 0
| 11
| 7
| 18
| 18
| 0
| 0
| 0
| 5
| 6.0077
| 228.5016
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 7
| 0
| 0
| 0
| 4
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)(C)C)CCC(=O)O
|
536
| 13.30936
| 13.30936
| 0.023143
| -1.505325
| 0.097567
| 881.037
| 816.525
| 880.458221
| 346
| 0
| 0.30324
| -0.48123
| 0.48123
| 0.30324
| 0.68254
| 1.222222
| 1.746032
| 16.377631
| 9.550105
| 2.666499
| -2.478379
| 2.623167
| -2.555446
| 6.121419
| -0.140389
| 3.749948
| 1.97353
| 2,140.904117
| 47.360714
| 37.564094
| 37.564094
| 29.042851
| 21.744677
| 21.744677
| 20.079597
| 20.079597
| 15.932662
| 15.932662
| 12.487421
| 12.487421
| -5.29
| 9,835,477,242,136.531
| 48.737054
| 17.353248
| 8.696372
| 366.44084
| 36.999972
| 0
| 0
| 11.814359
| 0
| 29.846526
| 53.531379
| 0
| 0
| 0
| 41.542423
| 51.021771
| 113.124077
| 29.740468
| 59.094397
| 64.507626
| 0
| 0
| 82.686446
| 150.062364
| 0
| 11.270144
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 107.66287
| 33.56176
| 51.249492
| 132.439757
| 31.239763
| 0
| 0
| 0
| 322.12
| 116.953807
| 59.094397
| 0
| 70.629038
| 34.116884
| 0
| 0
| 34.618686
| 20.771212
| 0
| 31.436954
| 0
| 0
| 110.008529
| 50.683802
| 8.847477
| -10.361069
| -1.684407
| -1.925456
| 14.681123
| 0
| 0.711111
| 63
| 9
| 18
| 0
| 5
| 5
| 0
| 0
| 0
| 11
| 7
| 18
| 18
| 0
| 0
| 0
| 5
| 4.8091
| 231.6188
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 7
| 2
| 0
| 0
| 4
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)C(C3CCC(=O)O)(C)CC(=O)N)(C)C)CCC(=O)O
|
537
| 13.30936
| 13.30936
| 0
| -1.505325
| 0.097426
| 939.97
| 875.458
| 939.391416
| 355
| 1
| 0.30324
| -0.48123
| 0.48123
| 0.30324
| 0.6875
| 1.21875
| 1.734375
| null | null | null | null | null | null | null | null | 3.749948
| 0.000009
| 2,148.335482
| 47.360714
| 37.897428
| 38.938463
| 29.042851
| 21.744677
| 21.744677
| 20.079597
| 20.079597
| 15.932662
| 15.932662
| 12.487421
| 12.487421
| -4.783506
| 9,835,477,242,136.531
| 51.84701
| 18.603127
| 9.197092
| 382.760874
| 36.999972
| 0
| 0
| 11.814359
| 0
| 29.846526
| 53.531379
| 0
| 0
| 0
| 41.542423
| 51.021771
| 129.902875
| 29.740468
| 75.873195
| 64.507626
| 0
| 0
| 82.686446
| 150.062364
| 0
| 11.270144
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 107.66287
| 50.340558
| 51.249492
| 132.439757
| 31.239763
| 0
| 0
| 0
| 322.12
| 116.953807
| 59.094397
| 0
| 87.407836
| 34.116884
| 0
| 0
| 34.618686
| 20.771212
| 0
| 31.436954
| 0
| 0
| 110.008529
| 50.683802
| 8.847477
| -10.361069
| -1.684407
| -1.925456
| 14.681123
| 0
| 0.711111
| 64
| 9
| 18
| 0
| 5
| 5
| 0
| 0
| 0
| 11
| 7
| 19
| 18
| 0
| 0
| 0
| 5
| 4.8066
| 231.6188
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 7
| 2
| 0
| 0
| 4
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)C(C3CCC(=O)O)(C)CC(=O)N)(C)C)CCC(=O)O.[Co]
|
538
| 6.875
| 6.875
| 0.75
| 0.75
| 0.383207
| 43.025
| 42.017
| 43.005814
| 16
| 0
| 0.283185
| -0.442832
| 0.442832
| 0.283185
| 2
| 2
| 2
| 16.243986
| 11.640788
| 1.161265
| -1.252698
| 1.061428
| -1.272885
| 4.304633
| 0.502813
| 0.918296
| 2.475534
| 26.264663
| 2.707107
| 1.394427
| 1.394427
| 1.414214
| 0.447214
| 0.447214
| 0.1
| 0.1
| 0
| 0
| 0
| 0
| -0.71
| 2.754888
| 2.29
| 1.29
| 1.29
| 17.926064
| 5.106527
| 0
| 0
| 0
| 6.255282
| 0
| 0
| 0
| 5.261892
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 5.261892
| 0
| 0
| 0
| 0
| 0
| 0
| 6.255282
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 11.517173
| 0
| 0
| 0
| 0
| 0
| 44.02
| 0
| 0
| 0
| 0
| 0
| 6.255282
| 0
| 0
| 0
| 0
| 10.368419
| 0
| 0
| 0
| 13.75
| 0
| 0
| 0
| 0.75
| 0
| 0
| 0
| 3
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| -0.16002
| 7.5488
| 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
| 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
|
C(#N)O
|
539
| 10.117782
| 10.117782
| 0.004074
| -0.505374
| 0.364394
| 151.121
| 146.081
| 151.026943
| 56
| 0
| 0.268969
| -0.297896
| 0.297896
| 0.268969
| 1.272727
| 1.818182
| 2.181818
| 16.628213
| 10.206479
| 2.015592
| -1.890211
| 2.094622
| -1.870627
| 5.745643
| -0.38444
| 2.045606
| 3.000887
| 278.24209
| 8.267585
| 5.55871
| 5.55871
| 5.236382
| 2.9345
| 2.9345
| 1.966493
| 1.966493
| 1.239989
| 1.239989
| 0.674605
| 0.674605
| -1.71
| 335.47939
| 7.397643
| 2.916794
| 1.606169
| 62.610843
| 0
| 6.286161
| 0
| 0
| 5.687386
| 0
| 14.908855
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 4.923311
| 9.717848
| 11.973547
| 0
| 0
| 0
| 0
| 0
| 39.943238
| 0
| 0
| 0
| 5.687386
| 0
| 0
| 11.209472
| 0
| 10.114318
| 10.357989
| 24.265468
| 0
| 0
| 0
| 60.21
| 4.923311
| 14.908855
| 0
| 5.687386
| 11.849612
| 0
| 24.265468
| 0
| 0
| 0
| 0
| 0
| 0
| 19.730189
| 10.117782
| 0.436296
| 0
| 5.406481
| 0.642585
| 0
| 0
| 0
| 11
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 4
| 2
| 0
| 0
| 0
| 1
| 1.4073
| 38.4839
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CC=C1C=O)[N+](=O)[O-]
|
540
| 10.333001
| 10.333001
| 0.150556
| -0.968194
| 0.548486
| 142.11
| 136.062
| 142.026609
| 54
| 0
| 0.330666
| -0.481119
| 0.481119
| 0.330666
| 1.8
| 2.5
| 2.9
| 16.547271
| 10.245535
| 2.182423
| -2.019979
| 2.074517
| -2.121846
| 5.847506
| -0.143758
| 2.131573
| 2.398445
| 193.924497
| 7.560478
| 5.111116
| 5.111116
| 4.681541
| 2.788825
| 2.788825
| 1.932318
| 1.932318
| 1.090292
| 1.090292
| 0.695468
| 0.695468
| -1.32
| 198.236323
| 6.795207
| 2.512051
| 1.579747
| 57.099351
| 9.84339
| 6.103966
| 0
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.07602
| 6.07602
| 6.420822
| 19.432465
| 11.938611
| 0
| 0
| 0
| 12.524788
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 23.149104
| 14.325937
| 0
| 6.420822
| 12.15204
| 0
| 0
| 0
| 63.6
| 18.042577
| 9.589074
| 0
| 6.420822
| 0
| 0
| 12.15204
| 0
| 0
| 4.736863
| 5.106527
| 4.54125
| 0
| 20.36976
| 8.234962
| 0
| -1.43463
| 0
| 1.955324
| 0
| 0
| 0.333333
| 10
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| -0.0573
| 31.2728
| 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
| 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
| 0
| 0
| 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(=O)OC1CC(=O)O
|
541
| 10.612778
| 10.612778
| 0.773241
| -2.024884
| 0.570326
| 186.119
| 180.071
| 186.016438
| 70
| 0
| 0.35249
| -0.481098
| 0.481098
| 0.35249
| 1.461538
| 2.076923
| 2.384615
| 16.576443
| 10.00754
| 2.451285
| -2.181446
| 2.237471
| -2.396755
| 5.956074
| -0.170354
| 2.312479
| 2.906561
| 304.104628
| 10.060478
| 6.389228
| 6.389228
| 5.960832
| 3.335625
| 3.335625
| 2.519588
| 2.519588
| 1.547216
| 1.547216
| 0.960425
| 0.960425
| -1.85
| 709.931166
| 9.239686
| 2.889216
| 1.66047
| 72.420049
| 14.949918
| 6.420822
| 0
| 5.601051
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 0
| 0
| 6.07602
| 6.07602
| 0
| 29.333529
| 17.907916
| 0
| 0
| 0
| 12.021872
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 33.722021
| 19.120475
| 0
| 6.420822
| 12.15204
| 0
| 0
| 0
| 100.9
| 29.929788
| 14.383612
| 0
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 4.736863
| 10.213055
| 4.390787
| 0
| 31.475177
| 17.024337
| -2.024884
| -3.678333
| 0
| 1.062917
| 0
| 0
| 0.285714
| 13
| 2
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 1
| -0.6025
| 37.8516
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(OC1=O)(CC(=O)O)C(=O)O
|
542
| 8.5625
| 8.5625
| 3.9375
| -3.9375
| 0.308466
| 122.919
| 122.919
| 122.907986
| 26
| 0
| null | null | null | null | 1
| 1
| 1
| null | null | null | null | null | null | null | null | 0.811278
| 2.32379
| 8
| 3.57735
| 1.671958
| 3.548535
| 1.732051
| 0.547723
| 2.84605
| 0.223607
| 1.161895
| 0
| 0
| 0
| 0
| 0.438442
| 3.245112
| 4.438442
| 1.729271
| 26.246619
| 28.827549
| 0
| 0
| 0
| 0
| 0
| 27.96253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.287024
| 15.675506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.287024
| 0
| 0
| 0
| 15.675506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.18
| 15.675506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.287024
| 25.6875
| -3.9375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| -3.9478
| 5.754
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[O-][As]([O-])[O-]
|
543
| 7.3125
| 7.3125
| 3.1875
| -3.1875
| 0.327114
| 125.943
| 122.919
| 125.929815
| 26
| 0
| null | null | null | null | 1
| 1
| 1
| null | null | null | null | null | null | null | null | 0.811278
| 2.32379
| 8
| 3.57735
| 1.788854
| 3.665431
| 1.732051
| 0.6
| 3.117691
| 0.268328
| 1.394274
| 0
| 0
| 0
| 0
| 0.438442
| 3.245112
| 4.438442
| 1.729271
| 26.246619
| 28.827549
| 0
| 0
| 0
| 0
| 0
| 27.96253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.287024
| 15.675506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.96253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.69
| 15.675506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.287024
| 21.9375
| -3.1875
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| -2.0518
| 12.4104
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
O[As](O)O
|
544
| 9.755278
| 9.755278
| 1.090278
| -4.321373
| 0.438321
| 140.031
| 134.991
| 139.98746
| 48
| 0
| 0.336208
| -0.480761
| 0.480761
| 0.336208
| 1.5
| 1.875
| 1.875
| 31.190889
| 10.833617
| 2.166417
| -1.946904
| 2.325763
| -2.013961
| 7.523002
| -0.133771
| 1.21081
| 3.740353
| 133.364096
| 6.784457
| 3.812458
| 4.706885
| 3.416502
| 1.680086
| 3.47769
| 1.216537
| 2.862133
| 0.341231
| 1.023694
| 0.1762
| 0.528601
| -0.38
| 23.00539
| 7.62
| 2.259334
| 5.62
| 45.111357
| 14.893351
| 6.16191
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.252936
| 13.565068
| 0
| 0
| 0
| 0
| 6.16191
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 27.024566
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 94.83
| 19.726978
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.893351
| 9.755278
| 0
| 25.359375
| 7.756875
| 0
| -1.487654
| 0
| -1.090278
| 0
| -4.321373
| 0.5
| 8
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 6
| 2
| 0
| 0
| 0
| 0
| -0.7513
| 24.5469
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)O)P(=O)(O)O
|
545
| 10.220803
| 10.220803
| 0.158889
| -0.972139
| 0.568512
| 168.148
| 160.084
| 168.042259
| 64
| 0
| 0.307317
| -0.50426
| 0.50426
| 0.307317
| 1.25
| 1.916667
| 2.416667
| 16.365384
| 10.131107
| 2.03131
| -1.991334
| 2.24301
| -1.987098
| 5.701036
| -0.135727
| 1.956738
| 2.892758
| 305.926212
| 9.137828
| 6.189047
| 6.189047
| 5.592224
| 3.320085
| 3.320085
| 2.393582
| 2.393582
| 1.395175
| 1.395175
| 0.853593
| 0.853593
| -1.71
| 420.698637
| 8.387182
| 3.126514
| 1.884493
| 68.705511
| 15.319582
| 0
| 11.499024
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 17.696186
| 0
| 6.420822
| 20.114119
| 5.969305
| 0
| 0
| 0
| 6.420822
| 0
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.288887
| 11.215359
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 77.76
| 5.969305
| 4.794537
| 0
| 17.919845
| 5.563451
| 0
| 18.199101
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 10.220803
| 26.23343
| 0.456296
| -1.515761
| 3.930787
| -0.158889
| 0
| 0
| 0.125
| 12
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 1
| 0.7249
| 41.1114
| 1
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1CC(=O)O)O)O
|
546
| 10.506358
| 10.506358
| 0.06287
| -1.64457
| 0.251155
| 200.146
| 192.082
| 200.032088
| 76
| 0
| 0.37608
| -0.515293
| 0.515293
| 0.37608
| 1.071429
| 1.642857
| 2
| 16.376523
| 10.157424
| 2.067894
| -1.929217
| 2.015791
| -2.082618
| 6.370591
| -0.146295
| 2.102133
| 4.405967
| 311.793194
| 11.137828
| 7.005543
| 7.005543
| 6.468433
| 3.47425
| 3.47425
| 2.277266
| 2.277266
| 1.180742
| 1.180742
| 0.576237
| 0.576237
| -2.11
| 811.42316
| 11.89
| 5.520977
| 4.704289
| 78.781907
| 15.319582
| 0
| 0
| 0
| 5.783245
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 6.07602
| 11.649125
| 0
| 12.682902
| 29.703194
| 17.721856
| 0
| 0
| 0
| 6.420822
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 33.041438
| 14.383612
| 0
| 6.420822
| 23.987225
| 0
| 0
| 0
| 111.9
| 24.142677
| 14.383612
| 0
| 5.573105
| 12.338101
| 6.07602
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 30.689711
| 24.943805
| -0.06287
| -4.026549
| 0
| 1.622569
| 0
| 0
| 0.125
| 14
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 5
| 0
| 0
| 0
| 0
| 0.1129
| 44.7474
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=CO)C=CC(=O)C(=O)O)C(=O)O
|
547
| 10.536026
| 10.536026
| 0.461019
| -1.723746
| 0.219798
| 216.145
| 208.081
| 216.027003
| 82
| 0
| 0.37608
| -0.480983
| 0.480983
| 0.37608
| 0.933333
| 1.466667
| 1.8
| 16.463182
| 10.147165
| 2.098559
| -1.966466
| 2.063249
| -2.086255
| 6.370621
| -0.146296
| 2.097903
| 4.721383
| 346.001686
| 12.008072
| 7.375407
| 7.375407
| 6.841112
| 3.62459
| 3.62459
| 2.422097
| 2.422097
| 1.275567
| 1.275567
| 0.623009
| 0.623009
| -2.31
| 1,143.357098
| 12.69
| 5.426553
| 5.086493
| 83.576141
| 20.42611
| 0
| 0
| 0
| 11.72847
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 0
| 12.15204
| 5.573105
| 6.420822
| 34.809721
| 17.721856
| 0
| 0
| 0
| 6.420822
| 0
| 23.67037
| 0
| 0
| 0
| 0
| 0
| 0
| 38.147965
| 14.383612
| 0
| 6.420822
| 23.67037
| 0
| 0
| 0
| 132.13
| 35.661007
| 14.383612
| 0
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.782917
| 33.621668
| -0.461019
| -5.636707
| 0
| 0.526474
| 0
| 0
| 0.125
| 15
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -0.0014
| 46.3192
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=C(O)O)C=CC(=O)C(=O)O)C(=O)O
|
548
| 10.528951
| 10.528951
| 0.531806
| -1.730821
| 0.397814
| 216.145
| 208.081
| 216.027003
| 82
| 0
| 0.376068
| -0.481203
| 0.481203
| 0.376068
| 1.066667
| 1.6
| 1.933333
| 16.379486
| 10.050908
| 2.183698
| -2.015044
| 2.05076
| -2.165732
| 6.370316
| -0.146878
| 2.097903
| 4.542883
| 327.881886
| 12.008072
| 7.413792
| 7.413792
| 6.841112
| 3.743136
| 3.743136
| 2.571114
| 2.571114
| 1.402424
| 1.402424
| 0.700634
| 0.700634
| -2.18
| 1,143.357098
| 12.82
| 5.529159
| 5.189721
| 83.633032
| 15.319582
| 0
| 0
| 0
| 5.783245
| 17.907916
| 14.383612
| 4.794537
| 0
| 0
| 6.07602
| 6.07602
| 0
| 12.338728
| 34.497731
| 23.691161
| 0
| 0
| 5.917906
| 6.420822
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 39.010743
| 19.178149
| 5.917906
| 6.420822
| 12.15204
| 0
| 0
| 0
| 128.97
| 36.029888
| 19.178149
| 0
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 41.206584
| 24.959891
| 0
| -7.231652
| 0
| 0.565178
| 0
| 0
| 0.25
| 15
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 6
| 0
| 0
| 0
| 0
| -0.6282
| 45.1614
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C=CC(=O)C(=O)O)C(=O)O)C(=O)O
|
549
| 9.95885
| 9.95885
| 0.204961
| -1.449097
| 0.326608
| 172.136
| 164.072
| 172.037173
| 66
| 0
| 0.370429
| -0.501828
| 0.501828
| 0.370429
| 1.166667
| 1.75
| 2.166667
| 16.396235
| 10.32587
| 1.991032
| -1.860125
| 1.898692
| -1.973369
| 5.835446
| -0.136202
| 1.966328
| 3.948756
| 238.18129
| 9.560478
| 6.097295
| 6.097295
| 5.536581
| 3.046212
| 3.046212
| 1.883075
| 1.883075
| 0.901767
| 0.901767
| 0.399334
| 0.399334
| -1.78
| 312.646102
| 10.22
| 4.948674
| 5.040625
| 68.255443
| 15.319582
| 0
| 0
| 5.759165
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 12.15204
| 6.07602
| 0
| 6.420822
| 24.908657
| 11.938611
| 0
| 0
| 0
| 6.420822
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 27.258193
| 9.589074
| 0
| 6.420822
| 23.987225
| 0
| 0
| 0
| 94.83
| 17.697775
| 9.589074
| 0
| 6.420822
| 0
| 12.15204
| 6.07602
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 19.885942
| 24.813715
| 0
| -3.290668
| 0
| 3.091011
| 0
| 0
| 0.142857
| 12
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| 0.5438
| 39.7404
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C=CC=C(C(=O)O)O)C(=O)O
|
550
| 12.816323
| 12.816323
| 0.00771
| -5.407799
| 0.027436
| 847.725
| 801.357
| 847.263694
| 322
| 0
| 0.473923
| -0.481228
| 0.481228
| 0.473923
| 1.103448
| 1.810345
| 2.448276
| 31.2047
| 10.001745
| 2.46804
| -2.320716
| 2.478382
| -2.542878
| 7.470296
| -0.192531
| 3.446339
| 1.232303
| 1,840.58171
| 42.785517
| 30.449077
| 31.343505
| 27.334176
| 17.55238
| 19.047825
| 13.405502
| 14.783386
| 8.871649
| 9.903525
| 5.847443
| 6.834191
| -4.63
| 1,797,152,925,119.7383
| 46.064491
| 20.368712
| 12.937359
| 327.649469
| 81.575378
| 48.311242
| 18.301173
| 5.948339
| 5.559267
| 19.761308
| 33.542432
| 4.565048
| 4.983979
| 0
| 12.132734
| 17.696186
| 38.039364
| 37.822234
| 82.903521
| 55.474603
| 0
| 15.284746
| 0
| 86.405779
| 47.98731
| 40.182724
| 0
| 0
| 32.560089
| 23.140975
| 0
| 7.822697
| 162.143761
| 48.685239
| 0
| 24.825916
| 29.060005
| 0
| 0
| 0
| 404
| 112.477455
| 58.963783
| 0
| 36.670709
| 30.158213
| 0
| 0
| 24.265468
| 0
| 31.235111
| 34.467942
| 33.092155
| 0
| 74.465977
| 82.045304
| 3.930001
| -2.556237
| 4.953487
| -14.779552
| -0.854446
| -5.407799
| 0.5625
| 58
| 15
| 25
| 0
| 2
| 2
| 1
| 1
| 2
| 21
| 14
| 26
| 24
| 0
| 1
| 1
| 4
| -3.7159
| 196.2208
| 2
| 5
| 5
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 5
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)(C=O)NC(CC(=O)O)C=O)O)O)O)O)O
|
551
| 10.49095
| 10.49095
| 0.116713
| -1.616319
| 0.475158
| 190.151
| 180.071
| 190.047738
| 74
| 0
| 0.371755
| -0.481229
| 0.481229
| 0.371755
| 1.153846
| 1.692308
| 2.076923
| 16.377383
| 10.089379
| 2.16944
| -2.045715
| 2.018944
| -2.20417
| 6.322539
| -0.149704
| 2.002076
| 3.739465
| 221.022657
| 10.430721
| 6.765056
| 6.765056
| 5.930428
| 3.591388
| 3.591388
| 2.51869
| 2.51869
| 1.350983
| 1.350983
| 0.693465
| 0.693465
| -1.43
| 458.475392
| 11.57
| 5.257014
| 5.799224
| 73.796171
| 15.319582
| 0
| 0
| 5.783245
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.420822
| 12.841643
| 6.103966
| 29.703194
| 17.721856
| 0
| 0
| 0
| 25.366431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.145404
| 14.383612
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 111.9
| 30.246644
| 14.383612
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 30.497934
| 25.294493
| 0
| -3.824919
| 0
| -2.134174
| 0
| 0
| 0.571429
| 13
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 6
| 0
| 0
| 0
| 0
| -0.7441
| 40.1364
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C(CC(=O)C(=O)O)O
|
552
| 10.490463
| 10.490463
| 0.277778
| -0.900463
| 0.440507
| 143.186
| 130.082
| 143.094629
| 58
| 0
| 0.128941
| -0.543895
| 0.543895
| 0.128941
| 1.6
| 2.2
| 2.4
| 16.368992
| 10.199067
| 2.340613
| -2.312879
| 2.204936
| -2.526587
| 5.695162
| -0.895295
| 2.080585
| 2.683015
| 153.685097
| 7.776021
| 6.462381
| 6.462381
| 4.538511
| 3.574026
| 3.574026
| 3.47931
| 3.47931
| 2.327798
| 2.327798
| 1.600679
| 1.600679
| -0.57
| 166.4468
| 7.536045
| 2.234974
| 1.137983
| 60.848634
| 14.384095
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 26.609406
| 14.384095
| 5.969305
| 0
| 0
| 0
| 18.883484
| 20.6401
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 37.134277
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 40.13
| 5.969305
| 9.901065
| 0
| 6.041841
| 4.483031
| 19.3864
| 0
| 0
| 14.095344
| 0
| 0
| 0.585648
| 0
| 10.490463
| 10.490463
| 0
| -0.900463
| -0.277778
| 1.77875
| 0.956991
| 3.875926
| 0.857143
| 10
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 1
| 0
| 1
| 1
| 1
| -1.0249
| 35.0044
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCCC1C(=O)[O-])C
|
553
| 10.601574
| 10.601574
| 0.166667
| -0.650463
| 0.537677
| 144.194
| 130.082
| 144.101905
| 58
| 0
| 0.362038
| -0.47685
| 0.47685
| 0.362038
| 1.6
| 2.2
| 2.4
| 16.368992
| 10.199067
| 2.388152
| -2.277489
| 2.211915
| -2.476302
| 5.718431
| -0.893348
| 2.080585
| 2.683015
| 153.685097
| 7.776021
| 6.501346
| 6.501346
| 4.538511
| 3.593508
| 3.593508
| 3.498512
| 3.498512
| 2.340782
| 2.340782
| 1.619921
| 1.619921
| -0.57
| 166.4468
| 7.536045
| 2.234974
| 1.137983
| 60.848634
| 9.589558
| 0
| 6.041841
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 12.841643
| 20.6401
| 14.384095
| 5.969305
| 0
| 0
| 0
| 18.883484
| 20.6401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.240805
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.041841
| 4.483031
| 19.3864
| 0
| 0
| 14.095344
| 0
| 5.106527
| 0.648148
| 0
| 10.601574
| 8.733241
| 0
| -0.650463
| -0.166667
| 1.88125
| 0.996991
| 3.955926
| 0.857143
| 10
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 0
| 1
| 1
| 1
| 0.3098
| 37.6332
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCCC1C(=O)O)C
|
554
| 11.099402
| 11.099402
| 0.002337
| -1.244884
| 0.479456
| 231.204
| 218.1
| 231.074287
| 90
| 0
| 0.325709
| -0.48122
| 0.48122
| 0.325709
| 1.1875
| 1.8125
| 2.25
| 16.370485
| 10.134711
| 2.18864
| -2.11943
| 1.976503
| -2.404022
| 5.850823
| -0.142036
| 2.20339
| 4.069163
| 287.723798
| 12.552042
| 8.510548
| 8.510548
| 7.468433
| 4.646242
| 4.646242
| 3.096093
| 3.096093
| 1.772435
| 1.772435
| 0.979052
| 0.979052
| -1.92
| 2,192.373025
| 14.08
| 7.381923
| 6.521444
| 91.443206
| 20.324381
| 12.328001
| 0
| 5.90718
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.420822
| 12.841643
| 6.420822
| 29.391204
| 24.131951
| 0
| 5.316789
| 0
| 31.725127
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.386846
| 19.178149
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 120.77
| 23.887631
| 19.178149
| 0
| 25.683286
| 6.286161
| 0
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 41.933567
| 19.129579
| 0
| -3.026722
| -1.146764
| -0.056327
| 0
| 0
| 0.555556
| 16
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 8
| 0
| 0
| 0
| 0
| -0.6003
| 51.7343
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(C(=O)O)NC(=O)CCC(=O)O)C=O
|
555
| 10.370324
| 10.370324
| 0.217593
| -0.685185
| 0.548134
| 129.159
| 118.071
| 129.078979
| 52
| 0
| 0.320406
| -0.480075
| 0.480075
| 0.320406
| 1.777778
| 2.444444
| 2.666667
| 16.368411
| 10.215973
| 2.261212
| -2.126669
| 2.133303
| -2.317993
| 5.732072
| -0.141165
| 2.131503
| 2.491484
| 124.226268
| 6.853371
| 5.501346
| 5.501346
| 4.215214
| 3.146295
| 3.146295
| 2.476872
| 2.476872
| 1.805502
| 1.805502
| 1.222268
| 1.222268
| -0.57
| 132.153184
| 6.548624
| 2.351356
| 1.214609
| 54.27372
| 5.106527
| 6.041841
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 0
| 26.434072
| 0
| 0
| 9.901065
| 5.969305
| 0
| 4.89991
| 0
| 18.883484
| 13.592428
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.610012
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 40.54
| 5.969305
| 4.794537
| 0
| 6.041841
| 0
| 19.3864
| 0
| 0
| 11.947582
| 0
| 5.106527
| 0
| 0
| 12.247639
| 8.541991
| 0
| -0.685185
| -0.217593
| 1.832639
| 0.927546
| 1.852963
| 0.833333
| 9
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 1
| 1
| 1
| 0.1652
| 33.2878
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCCC1C(=O)O
|
556
| 10.476992
| 10.476992
| 0.035602
| -1.416944
| 0.206324
| 173.172
| 162.084
| 173.080041
| 68
| 0
| 0.371648
| -0.475501
| 0.475501
| 0.371648
| 1.333333
| 1.916667
| 2.333333
| 16.375506
| 10.206181
| 2.08789
| -1.930492
| 1.907517
| -2.227288
| 6.321042
| -0.148634
| 1.966328
| 3.511964
| 208.08385
| 9.560478
| 6.486945
| 6.486945
| 5.536581
| 3.352593
| 3.352593
| 2.138469
| 2.138469
| 1.094866
| 1.094866
| 0.554703
| 0.554703
| -1.59
| 312.646102
| 10.41
| 5.112229
| 5.214986
| 69.256343
| 16.573862
| 0
| 5.959555
| 5.783245
| 0
| 5.969305
| 9.786942
| 4.794537
| 0
| 0
| 0
| 6.420822
| 12.965578
| 0
| 14.695602
| 17.712105
| 0
| 0
| 16.45974
| 12.841643
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 29.363389
| 9.589074
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 118.77
| 11.75255
| 9.589074
| 0
| 18.925133
| 6.420822
| 0
| 0
| 0
| 0
| 4.992405
| 16.573862
| 0
| 0
| 24.052526
| 8.155769
| 9.991226
| -2.293271
| 0
| 0.31463
| 0.27912
| 0
| 0.5
| 12
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 5
| 0
| 0
| 0
| 0
| -1.3063
| 42.5536
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
C(CC(=O)C(=O)O)CN=C(N)N
|
557
| 9.738566
| 9.738566
| 0.084166
| 0.084166
| 0.22638
| 129.163
| 118.075
| 129.090212
| 52
| 0
| 0.185404
| -0.370153
| 0.370153
| 0.185404
| 1.555556
| 2.222222
| 2.666667
| 16.128731
| 10.331675
| 1.821374
| -1.889174
| 1.827234
| -2.224424
| 5.751238
| -0.107412
| 1.800577
| 3.088224
| 106.770735
| 7.112884
| 5.208833
| 5.208833
| 4.270056
| 2.761135
| 2.761135
| 1.615481
| 1.615481
| 0.774467
| 0.774467
| 0.382777
| 0.382777
| -1.06
| 84.627114
| 7.94
| 5.084092
| 6.94
| 53.935645
| 16.261872
| 6.286161
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 0
| 6.420822
| 12.965578
| 0
| 4.794537
| 12.245715
| 0
| 0
| 16.45974
| 12.841643
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 18.790471
| 4.794537
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 81.47
| 0
| 4.794537
| 0
| 5.959555
| 12.965578
| 12.706982
| 0
| 0
| 0
| 4.992405
| 11.467335
| 0
| 0
| 13.413982
| 0
| 10.02816
| 0.084166
| 0
| 2.097627
| 0.542731
| 0
| 0.6
| 9
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| -0.7611
| 35.9748
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CC=O)CN=C(N)N
|
558
| 10.481797
| 10.481797
| 0.729259
| -1.827685
| 0.377561
| 178.14
| 168.06
| 178.047738
| 70
| 0
| 0.305592
| -0.481158
| 0.481158
| 0.305592
| 1.25
| 1.75
| 2.083333
| 16.374108
| 10.079082
| 2.24566
| -2.123906
| 1.9945
| -2.365722
| 5.845749
| -0.14424
| 2.000802
| 3.998796
| 176.877124
| 9.723615
| 6.174265
| 6.174265
| 5.48527
| 3.201844
| 3.201844
| 2.234474
| 2.234474
| 1.233942
| 1.233942
| 0.598649
| 0.598649
| -0.98
| 304.121978
| 11.02
| 4.809045
| 3.42242
| 68.063941
| 20.42611
| 12.710848
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 12.524788
| 30.015184
| 11.75255
| 0
| 0
| 0
| 18.628754
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 50.993475
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 115.06
| 36.988187
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 20.461982
| 34.001554
| 0
| -2.323111
| 0
| -4.22162
| -0.918804
| 0
| 0.666667
| 12
| 4
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 6
| 5
| 0
| 0
| 0
| 0
| -2.2557
| 36.3592
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)CO)O)O)C(=O)O
|
559
| 10.922977
| 10.922977
| 0.060038
| -4.663427
| 0.477772
| 242.189
| 231.101
| 242.001396
| 82
| 0
| 0.469521
| -0.30262
| 0.469521
| 0.30262
| 1.357143
| 1.928571
| 2.357143
| 32.166365
| 10.208626
| 2.196505
| -2.025863
| 2.347971
| -2.191336
| 7.981266
| -0.137253
| 2.085127
| 3.851988
| 259.047344
| 11.190234
| 7.504203
| 9.215126
| 6.365191
| 3.616102
| 6.540246
| 2.353166
| 4.578117
| 1.208071
| 2.285893
| 0.557387
| 1.232336
| -0.2
| 717.283602
| 13.8
| 6.314739
| 7.227221
| 85.261739
| 9.786823
| 6.606882
| 0
| 11.56649
| 0
| 7.822697
| 14.112822
| 4.565048
| 11.761885
| 0
| 0
| 6.255769
| 12.173675
| 0
| 28.464693
| 31.151072
| 0
| 0
| 0
| 6.420822
| 18.615505
| 0
| 0
| 0
| 0
| 0
| 0
| 19.584582
| 39.968818
| 18.67787
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 100.9
| 25.996069
| 14.154123
| 0
| 6.420822
| 5.752854
| 0
| 11.761885
| 6.255769
| 0
| 4.523747
| 9.786823
| 14.058632
| 1.403573
| 38.282677
| 0
| 0
| -1.087321
| 0
| 1.841686
| -0.863599
| -4.663427
| 0.666667
| 14
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 8
| 7
| 0
| 0
| 0
| 0
| -0.013
| 51.0091
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSCCC(=O)C(=O)COP(=O)(O)O
|
560
| 10.641343
| 10.641343
| 0.267917
| -0.561065
| 0.48245
| 162.21
| 152.13
| 162.035065
| 58
| 0
| 0.200676
| -0.511596
| 0.511596
| 0.200676
| 1.7
| 2.3
| 2.7
| 32.166363
| 10.264826
| 2.049254
| -1.941951
| 2.00019
| -2.021902
| 7.981217
| -0.117266
| 1.981272
| 3.633101
| 141.928355
| 7.983128
| 5.702488
| 6.518984
| 4.718744
| 2.775082
| 4.168929
| 1.680315
| 2.665914
| 0.941221
| 1.553594
| 0.394826
| 0.784346
| -0.64
| 148.595425
| 9.36
| 5.169044
| 3.398133
| 63.747458
| 10.213055
| 6.26208
| 5.759165
| 5.783245
| 0
| 0
| 4.794537
| 0
| 11.761885
| 0
| 0
| 6.255769
| 12.173675
| 0
| 15.007592
| 17.54513
| 0
| 0
| 0
| 6.420822
| 12.008623
| 12.021245
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 28.004923
| 4.794537
| 0
| 6.420822
| 12.021245
| 0
| 0
| 0
| 57.53
| 11.54241
| 4.794537
| 0
| 6.420822
| 12.014934
| 0
| 11.761885
| 0
| 6.255769
| 0
| 10.213055
| 0
| 1.517049
| 10.641343
| 16.770231
| 0
| -0.317222
| 0
| 2.555265
| 0
| 0
| 0.5
| 10
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| 1.266
| 41.3466
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSCCC(=O)C(=CO)O
|
561
| 9.744861
| 9.744861
| 0.278935
| -0.713565
| 0.598884
| 120.173
| 112.109
| 120.0245
| 42
| 0
| 0.303679
| -0.481208
| 0.481208
| 0.303679
| 1.857143
| 2.428571
| 2.571429
| 32.166363
| 10.509846
| 1.907097
| -1.853836
| 1.928778
| -1.941589
| 7.981187
| -0.136001
| 1.612197
| 2.821939
| 62.710134
| 5.698671
| 4.177924
| 4.99442
| 3.270056
| 1.978208
| 3.372055
| 1.136538
| 2.122136
| 0.520052
| 1.132424
| 0.189372
| 0.568117
| -0.18
| 29.01955
| 6.82
| 3.991821
| 5.82
| 46.912943
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 11.761885
| 0
| 0
| 6.255769
| 5.752854
| 6.420822
| 9.901065
| 17.73119
| 0
| 0
| 0
| 6.420822
| 12.008623
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 23.084455
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 5.752854
| 0
| 11.761885
| 6.255769
| 0
| 5.106527
| 0
| 1.54912
| 9.744861
| 8.03125
| 0
| 0.004028
| 0
| 2.170741
| 0
| 0
| 0.75
| 7
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0.8241
| 30.6348
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSCCC(=O)O
|
562
| 9.931203
| 9.931203
| 0.277778
| -0.715721
| 0.536584
| 131.175
| 118.071
| 131.094629
| 54
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.333333
| 2
| 2.444444
| 16.36512
| 10.177822
| 1.935047
| -1.925578
| 1.966312
| -1.990329
| 5.660139
| -0.136648
| 1.800577
| 2.828868
| 83.127046
| 7.112884
| 5.468346
| 5.468346
| 4.270056
| 3.189533
| 3.189533
| 1.993074
| 1.993074
| 1.094766
| 1.094766
| 0.59734
| 0.59734
| -0.57
| 84.627114
| 8.43
| 5.56459
| 7.43
| 54.859608
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.420822
| 19.3864
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 25.683286
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.620589
| 4.794537
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 6.420822
| 6.544756
| 19.262465
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.931203
| 8.181559
| 5.197966
| -0.715721
| 0
| 2.90537
| 0.666289
| 0
| 0.833333
| 9
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 5
| 0
| 0
| 0
| 0
| 0.5901
| 35.1582
| 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
| 2
| 0
|
C(CCC(=O)O)CCN
|
563
| 12.827787
| 12.827787
| 0.003031
| -5.409257
| 0.02744
| 861.752
| 813.368
| 861.279344
| 328
| 0
| 0.473923
| -0.481228
| 0.481228
| 0.473923
| 1.135593
| 1.830508
| 2.457627
| 31.2047
| 10.00163
| 2.468423
| -2.352743
| 2.478538
| -2.542878
| 7.470297
| -0.192531
| 3.448975
| 1.242062
| 1,875.356146
| 43.655761
| 31.396291
| 32.290718
| 27.761696
| 17.942724
| 19.438169
| 13.802576
| 15.180461
| 9.37758
| 10.409457
| 6.169312
| 7.15606
| -4.63
| 2,648,930,710,139.589
| 47.052645
| 20.562989
| 12.929001
| 334.224383
| 81.158499
| 48.311242
| 18.301173
| 5.948339
| 5.559267
| 19.761308
| 33.542432
| 4.565048
| 4.983979
| 0
| 12.132734
| 17.696186
| 45.087036
| 37.822234
| 82.903521
| 55.474603
| 0
| 15.284746
| 0
| 86.405779
| 54.618103
| 40.182724
| 0
| 0
| 32.14321
| 23.140975
| 0
| 7.822697
| 169.191433
| 48.685239
| 0
| 24.825916
| 29.060005
| 0
| 0
| 0
| 395.21
| 112.477455
| 58.963783
| 0
| 30.983323
| 30.158213
| 5.687386
| 0
| 36.21305
| 0
| 25.918323
| 34.467942
| 33.129348
| 0
| 76.655153
| 79.168995
| 4.121445
| -2.510185
| 5.0524
| -14.779299
| -0.805269
| -3.643699
| 0.575758
| 59
| 14
| 25
| 0
| 2
| 2
| 1
| 1
| 2
| 21
| 13
| 26
| 24
| 0
| 1
| 1
| 4
| -3.6916
| 201.0011
| 2
| 5
| 5
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 4
| 1
| 0
| 1
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)(C=O)NC(CC(=O)O)C=O)O)O)O)O)O
|
564
| 9
| 9
| 0.809938
| -0.833333
| 0.715804
| 337.748
| 328.676
| 339.030898
| 55
| 0
| null | null | null | null | 1.363636
| 1.727273
| 1.909091
| null | null | null | null | null | null | null | null | 1.874181
| 0
| 204.59186
| 8.690234
| 6.44932
| 11.94705
| 5.125898
| 3.191968
| 5.940833
| 2.004617
| 5.178733
| 0.842825
| 2.675401
| 0.478011
| 1.536049
| -0.374935
| 209.908218
| 10.625065
| 6.342569
| 9.625065
| 82.213322
| 5.106527
| 0
| 0
| 0
| 5.969305
| 59.525651
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 36.022674
| 9.041511
| 0
| 0
| 0
| 6.923737
| 0
| 30.331835
| 0
| 0
| 3.072205
| 0
| 0
| 0
| 11.075833
| 30.916147
| 0
| 6.923737
| 30.331835
| 0
| 0
| 0
| 37.3
| 5.969305
| 0
| 0
| 0
| 0
| 33.045347
| 3.072205
| 0
| 0
| 30.331835
| 9.901065
| 1.516204
| 0.809938
| 9
| 7.416667
| 0
| -0.833333
| 10.562747
| 0
| 1.083333
| 0
| 0.125
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0.9496
| 39.3858
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)O.C1=CC=C(C=C1)[Hg]
|
565
| 2.169753
| 2.169753
| 0.809938
| 0.809938
| 0.617274
| 277.696
| 272.656
| 279.009768
| 31
| 0
| null | null | null | null | 1
| 1.571429
| 1.857143
| null | null | null | null | null | null | null | null | 1.685616
| 3.021465
| 134.10737
| 5.112884
| 4.093858
| 9.591588
| 3.393847
| 2.264237
| 5.013102
| 1.485599
| 4.659714
| 0.842825
| 2.675401
| 0.478011
| 1.536049
| 0.155065
| 47.197253
| 5.294826
| 2.459496
| 1.59784
| 59.521851
| 0
| 0
| 0
| 0
| 0
| 59.525651
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.12161
| 3.072205
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 0
| 0
| 3.072205
| 0
| 0
| 0
| 0
| 26.12161
| 0
| 0
| 30.331835
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.12161
| 3.072205
| 0
| 0
| 30.331835
| 0
| 1.516204
| 0.809938
| 0
| 0
| 0
| 0
| 10.562747
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0.8587
| 26.076
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)[Hg]
|
566
| 5.652407
| 5.652407
| 0.961759
| 0.961759
| 0.499635
| 168.195
| 160.131
| 168.057515
| 62
| 0
| 0.13492
| -0.456067
| 0.456067
| 0.13492
| 0.615385
| 1.076923
| 1.615385
| 16.335946
| 10.151961
| 2.024992
| -1.847392
| 2.269392
| -1.624746
| 6.040705
| 0.668732
| 2.559015
| 2.642438
| 512.884136
| 8.673362
| 7.02705
| 7.02705
| 6.44949
| 4.312949
| 4.312949
| 3.094381
| 3.094381
| 2.284207
| 2.284207
| 1.674766
| 1.674766
| -1.76
| 2,395.238189
| 6.72342
| 2.361749
| 0.871816
| 75.589061
| 4.417151
| 11.16604
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.398202
| 12.132734
| 10.772448
| 0
| 4.417151
| 21.938489
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52.948087
| 0
| 21.938489
| 0
| 13.14
| 0
| 0
| 0
| 0
| 0
| 11.16604
| 10.772448
| 0
| 36.398202
| 12.132734
| 4.417151
| 5.652407
| 0
| 0
| 2.38537
| 1.923519
| 0
| 16.20537
| 0
| 0
| 0
| 0
| 13
| 0
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 3.586
| 53.72
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 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
| 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)C3=CC=CC=C3O2
|
567
| 9.614318
| 9.614318
| 0.067963
| -0.223148
| 0.622348
| 202.209
| 192.129
| 202.062994
| 76
| 0
| 0.165057
| -0.507309
| 0.507309
| 0.165057
| 0.6
| 1.2
| 1.933333
| 16.303798
| 10.032565
| 2.100201
| -2.070004
| 2.389389
| -1.798935
| 5.767822
| 0.404501
| 2.234772
| 2.64698
| 491.975947
| 10.836499
| 7.883093
| 7.883093
| 7.198377
| 4.492188
| 4.492188
| 3.190455
| 3.190455
| 2.208947
| 2.208947
| 1.450066
| 1.450066
| -2.16
| 3,117.507396
| 9.397152
| 3.534491
| 1.591391
| 86.871199
| 15.319582
| 5.749512
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 12.132734
| 11.126903
| 0
| 15.319582
| 0
| 0
| 0
| 0
| 0
| 0
| 42.464569
| 0
| 28.375438
| 0
| 0
| 17.248535
| 0
| 15.319582
| 0
| 0
| 0
| 42.464569
| 0
| 11.126903
| 0
| 60.69
| 0
| 15.319582
| 0
| 17.248535
| 11.126903
| 0
| 12.132734
| 30.331835
| 0
| 0
| 0
| 0
| 0
| 0
| 28.521531
| 0.901852
| -0.353562
| 11.263513
| 0
| 0
| 0
| 0
| 15
| 3
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 3
| 3
| 1
| 0
| 0
| 0
| 2
| 2.4704
| 56.8724
| 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
| 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
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O
|
568
| 10.663588
| 10.663588
| 0.032372
| -1.524212
| 0.349477
| 218.208
| 208.128
| 218.057909
| 82
| 0
| 0.37608
| -0.507335
| 0.507335
| 0.37608
| 1.0625
| 1.6875
| 2.25
| 16.375479
| 10.155378
| 2.042114
| -1.962342
| 2.092498
| -2.075773
| 6.370381
| -0.14629
| 2.293581
| 2.724496
| 443.346382
| 11.966255
| 8.329726
| 8.329726
| 7.609061
| 4.510162
| 4.510162
| 2.946453
| 2.946453
| 1.782034
| 1.782034
| 1.003081
| 1.003081
| -2.36
| 3,752.299061
| 11.713314
| 5.503714
| 3.416279
| 92.153361
| 10.213055
| 5.759165
| 0
| 0
| 5.783245
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.407855
| 12.15204
| 5.563451
| 0
| 19.802129
| 17.511715
| 0
| 0
| 0
| 0
| 0
| 54.123347
| 0
| 0
| 0
| 0
| 0
| 0
| 21.965605
| 9.589074
| 0
| 5.563451
| 48.559896
| 0
| 5.759165
| 0
| 74.6
| 11.75255
| 14.695602
| 0
| 5.759165
| 5.563451
| 6.07602
| 12.15204
| 30.331835
| 0
| 0
| 5.106527
| 0
| 0
| 20.824595
| 17.803425
| 0.592522
| -2.587036
| 8.703346
| 3.329815
| 0
| 0
| 0
| 16
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 1
| 1.7954
| 58.8306
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
C1=CC=C(C=C1)C(=CC=CC(=O)C(=O)O)O
|
569
| 11.574225
| 11.574225
| 0.059878
| -0.957265
| 0.399589
| 307.437
| 286.269
| 307.0912
| 110
| 0
| 0.303323
| -0.48122
| 0.48122
| 0.303323
| 1.105263
| 1.789474
| 2.315789
| 32.166733
| 10.111952
| 2.146149
| -2.135347
| 2.236252
| -2.115242
| 8.137006
| -0.137514
| 2.316376
| 3.922616
| 310.104508
| 14.673362
| 10.838975
| 12.549899
| 8.951596
| 6.257865
| 7.769974
| 4.229983
| 6.034908
| 2.491453
| 4.021405
| 1.531233
| 3.129511
| -0.69
| 9,374.374241
| 18.31
| 11.163108
| 12.102379
| 122.650482
| 10.840195
| 0
| 5.115277
| 5.90718
| 0
| 5.969305
| 14.383612
| 0
| 12.628789
| 0
| 18.182707
| 25.015318
| 18.091581
| 6.420822
| 19.490139
| 41.382436
| 0
| 0
| 5.733667
| 50.195689
| 5.752854
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 24.390674
| 33.101081
| 14.383612
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 97.46
| 5.969305
| 14.383612
| 0
| 29.114038
| 12.173675
| 25.683286
| 11.761885
| 0
| 0
| 12.628789
| 10.840195
| 0
| 5.354799
| 32.538277
| 8.559346
| 5.050538
| -0.586332
| 0
| 3.47226
| 0
| 0
| 0.75
| 19
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 3
| 7
| 11
| 0
| 0
| 0
| 0
| 1.8452
| 79.3882
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCC(=O)N)CC(CCS)SC(=O)CCC(=O)O
|
570
| 10.207032
| 10.207032
| 0.060903
| -3.986116
| 0.228648
| 183.1
| 173.02
| 183.029659
| 66
| 0
| 0.325132
| -0.324421
| 0.325132
| 0.324421
| 1.454545
| 2
| 2.363636
| 31.190889
| 10.476149
| 2.11554
| -2.07387
| 2.340931
| -2.182498
| 7.512469
| -0.149093
| 1.84621
| 3.424363
| 165.865353
| 8.905777
| 5.751235
| 6.645662
| 4.954507
| 2.908931
| 4.706535
| 2.010326
| 3.786908
| 0.95829
| 1.857092
| 0.491384
| 1.044748
| -0.42
| 162.466515
| 10.58
| 4.456345
| 7.477034
| 63.555113
| 9.786823
| 0
| 0
| 6.410095
| 0
| 7.595762
| 14.566838
| 5.063218
| 0
| 0
| 0
| 6.420822
| 6.544756
| 6.16191
| 24.353662
| 14.005858
| 0
| 5.063218
| 0
| 6.420822
| 12.706666
| 0
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 39.174056
| 9.359585
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 98.07
| 7.595762
| 9.359585
| 0
| 25.537583
| 5.063218
| 0
| 0
| 0
| 0
| 0
| 14.994076
| 10.207032
| 0
| 26.393988
| 8.809993
| 0
| 0
| 0
| -0.058439
| -0.060903
| -3.986116
| 0.75
| 11
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 7
| 5
| 0
| 0
| 0
| 0
| -0.5982
| 36.0846
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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
|
C(CN(C=O)O)CP(=O)(O)O
|
571
| 2.372446
| 2.372446
| 0.291132
| 0.291132
| 0.243513
| 536.888
| 480.44
| 536.438202
| 216
| 0
| -0.010399
| -0.069574
| 0.069574
| 0.010399
| 0.5
| 0.825
| 1.175
| 14.316714
| 9.723908
| 2.267947
| -2.325006
| 2.41355
| -2.185281
| 5.385263
| 0.37636
| 2.849895
| 1.885638
| 1,116.383091
| 29.760938
| 27.325544
| 27.325544
| 18.814205
| 15.300965
| 15.300965
| 13.275419
| 13.275419
| 8.376529
| 8.376529
| 5.790498
| 5.790498
| -2.86
| 240,732,068.955683
| 33.347004
| 15.803328
| 11.324054
| 247.374698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 146.197857
| 102.043543
| 0
| 0
| 0
| 0
| 0
| 0
| 10.829981
| 107.762302
| 0
| 129.649118
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.829981
| 107.762302
| 129.649118
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.829981
| 0
| 71.963557
| 11.146209
| 0
| 154.301653
| 0
| 0
| 0
| 0
| 0
| 11.72637
| 0
| 0
| 38.394285
| 22.712679
| 0
| 0.45
| 40
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 2
| 12.6058
| 181.392
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
|
572
| 11.808822
| 11.808822
| 0.039706
| -1.836498
| 0.227818
| 464.379
| 444.219
| 464.095476
| 176
| 0
| 0.229147
| -0.506891
| 0.506891
| 0.229147
| 0.878788
| 1.606061
| 2.272727
| 16.709023
| 9.989694
| 2.452772
| -2.393046
| 2.501122
| -2.596025
| 5.822817
| -0.277273
| 2.764681
| 1.903086
| 1,202.538657
| 24.024215
| 16.691311
| 16.691311
| 15.6163
| 9.643171
| 9.643171
| 7.443074
| 7.443074
| 5.245056
| 5.245056
| 3.516976
| 3.516976
| -3.55
| 19,075,457.65001
| 22.637082
| 8.42257
| 3.898784
| 184.255737
| 54.743096
| 41.489076
| 28.437573
| 12.039539
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 17.696186
| 6.606882
| 54.743096
| 0
| 0
| 0
| 0
| 30.705892
| 6.606882
| 40.555163
| 0
| 51.394957
| 10.165653
| 0
| 28.747559
| 0
| 78.164993
| 4.736863
| 0
| 0
| 39.543523
| 0
| 22.647398
| 0
| 210.51
| 71.489124
| 45.646756
| 0
| 22.647398
| 0
| 24.265468
| 6.066367
| 0
| 0
| 0
| 13.890877
| 16.522417
| 0
| 11.808822
| 80.209176
| -0.91289
| -3.489557
| 5.248723
| -8.321851
| -0.731507
| 0
| 0.285714
| 33
| 8
| 12
| 1
| 2
| 3
| 1
| 0
| 1
| 12
| 8
| 12
| 4
| 0
| 1
| 1
| 4
| -0.5873
| 108.0904
| 0
| 4
| 4
| 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
| 2
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C2=C(C(=C3C(=CC(=O)C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
|
573
| 11.794707
| 11.794707
| 0.060507
| -1.784093
| 0.277456
| 448.38
| 428.22
| 448.100561
| 170
| 0
| 0.229147
| -0.507966
| 0.507966
| 0.229147
| 0.9375
| 1.625
| 2.28125
| 16.708983
| 9.989845
| 2.452442
| -2.393036
| 2.495388
| -2.596025
| 5.818816
| -0.277273
| 2.752143
| 1.879466
| 1,137.700261
| 23.153972
| 16.321448
| 16.321448
| 15.205616
| 9.502898
| 9.502898
| 7.286454
| 7.286454
| 5.136946
| 5.136946
| 3.465105
| 3.465105
| -3.35
| 13,035,303.366268
| 21.865906
| 8.297053
| 3.720411
| 179.461504
| 49.636569
| 47.238588
| 16.93855
| 12.039539
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 17.696186
| 6.606882
| 49.636569
| 0
| 0
| 0
| 0
| 30.705892
| 6.606882
| 46.62153
| 0
| 45.645445
| 10.165653
| 0
| 22.998047
| 0
| 73.058466
| 4.736863
| 0
| 0
| 45.609891
| 0
| 22.647398
| 0
| 190.28
| 59.9901
| 40.540229
| 0
| 28.39691
| 0
| 12.132734
| 24.265468
| 0
| 0
| 0
| 13.890877
| 16.645945
| 0
| 11.794707
| 70.269441
| -0.569899
| -2.071063
| 7.37818
| -8.082995
| -0.69765
| 0
| 0.285714
| 32
| 7
| 11
| 1
| 2
| 3
| 1
| 0
| 1
| 11
| 7
| 11
| 4
| 0
| 1
| 1
| 4
| -0.2929
| 106.4256
| 0
| 4
| 4
| 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
| 2
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2=C(C(=C3C(=CC(=O)C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
|
574
| 11.395766
| 11.395766
| 0.030315
| -0.586273
| 0.545619
| 286.239
| 276.159
| 286.047738
| 106
| 0
| 0.202265
| -0.507966
| 0.507966
| 0.202265
| 0.857143
| 1.52381
| 2.190476
| 16.370893
| 10.046876
| 2.236436
| -2.132224
| 2.478271
| -1.991641
| 5.813887
| 0.380735
| 2.427967
| 2.35017
| 847.413967
| 15.1459
| 10.569453
| 10.569453
| 9.969234
| 5.982867
| 5.982867
| 4.490809
| 4.490809
| 3.072566
| 3.072566
| 2.087369
| 2.087369
| -3.15
| 58,902.482084
| 12.862252
| 4.447829
| 2.023723
| 117.66789
| 24.843261
| 22.822723
| 16.93855
| 5.749512
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 17.696186
| 0
| 24.843261
| 0
| 0
| 0
| 0
| 0
| 0
| 46.62153
| 0
| 45.645445
| 5.42879
| 0
| 22.998047
| 0
| 20.42611
| 0
| 0
| 0
| 45.609891
| 0
| 22.647398
| 0
| 111.13
| 22.677326
| 25.220647
| 0
| 22.833458
| 5.563451
| 12.132734
| 24.265468
| 0
| 0
| 0
| 4.417151
| 5.40935
| 0
| 11.395766
| 38.967994
| -0.251467
| -1.739459
| 7.717816
| 0
| 0
| 0
| 0
| 21
| 4
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 4
| 6
| 1
| 0
| 0
| 0
| 3
| 2.234
| 73.6952
| 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
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2=C(C(=C3C(=CC(=O)C=C3O2)O)O)O)O
|
575
| 9.910624
| 9.910624
| 0.620492
| -1.769066
| 0.236587
| 342.321
| 318.129
| 342.139472
| 136
| 0
| 0.21358
| -0.393566
| 0.393566
| 0.21358
| 0.73913
| 1.217391
| 1.695652
| 16.706714
| 9.844346
| 2.525865
| -2.44792
| 2.27705
| -2.787349
| 4.999908
| -0.50622
| 2.544581
| 2.127519
| 382.037694
| 17.472173
| 12.159272
| 12.159272
| 10.700484
| 7.216259
| 7.216259
| 5.9242
| 5.9242
| 4.372048
| 4.372048
| 2.784521
| 2.784521
| -0.44
| 98,984.218405
| 18.892352
| 7.207281
| 3.358334
| 130.662803
| 56.059613
| 54.935697
| 6.041841
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 56.059613
| 0
| 0
| 0
| 0
| 67.267565
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 114.726666
| 9.473726
| 0
| 0
| 0
| 0
| 0
| 0
| 207.94
| 73.874447
| 35.745692
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 14.580253
| 10.545522
| 0
| 0
| 77.344549
| 3.568405
| 0
| -1.033948
| -15.637368
| -0.620492
| 0
| 1
| 23
| 11
| 11
| 1
| 1
| 2
| 0
| 0
| 0
| 10
| 9
| 11
| 3
| 1
| 1
| 2
| 2
| -6.7608
| 69.3435
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)[NH3+])O)O)O
|
576
| 9.890216
| 9.890216
| 0.648269
| -1.789474
| 0.235916
| 341.313
| 318.129
| 341.132196
| 136
| 0
| 0.175904
| -0.393567
| 0.393567
| 0.175904
| 0.73913
| 1.217391
| 1.695652
| 16.706714
| 9.844346
| 2.516699
| -2.45794
| 2.280631
| -2.678215
| 5.004481
| -0.316339
| 2.544581
| 2.127519
| 382.037694
| 17.472173
| 12.029515
| 12.029515
| 10.700484
| 7.141344
| 7.141344
| 5.837695
| 5.837695
| 4.292418
| 4.292418
| 2.738547
| 2.738547
| -0.44
| 98,984.218405
| 18.892352
| 7.207281
| 3.358334
| 130.662803
| 56.059613
| 54.935697
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.648723
| 50.325945
| 0
| 0
| 0
| 5.733667
| 67.267565
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 114.726666
| 9.473726
| 0
| 0
| 0
| 0
| 0
| 0
| 206.32
| 73.874447
| 35.745692
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.313921
| 10.420522
| 0
| 0
| 77.137228
| 5.655222
| 0
| -1.283948
| -16.114088
| -0.648269
| 0
| 1
| 23
| 10
| 11
| 1
| 1
| 2
| 0
| 0
| 0
| 11
| 9
| 11
| 3
| 1
| 1
| 2
| 2
| -6.044
| 70.6428
| 0
| 8
| 8
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)O)O)O
|
577
| 11.352626
| 11.352626
| 0.610064
| -1.84226
| 0.223068
| 383.35
| 358.15
| 383.142761
| 152
| 0
| 0.216857
| -0.393567
| 0.393567
| 0.216857
| 0.884615
| 1.384615
| 1.846154
| 16.707112
| 9.844088
| 2.524451
| -2.466064
| 2.288027
| -2.68661
| 5.729179
| -0.318839
| 2.601289
| 2.230105
| 477.513485
| 19.75663
| 13.860413
| 13.860413
| 12.094331
| 8.05081
| 8.05081
| 6.486652
| 6.486652
| 4.614879
| 4.614879
| 3.09927
| 3.09927
| -0.93
| 369,981.399812
| 21.370981
| 8.392367
| 3.989827
| 147.764181
| 55.642734
| 60.977538
| 6.290027
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 6.606882
| 55.120482
| 5.90718
| 0
| 5.316789
| 0
| 74.191302
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 120.633846
| 14.268263
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 209.4
| 79.781627
| 45.646756
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 9.473726
| 10.643577
| 0
| 11.352626
| 80.724714
| 0
| -0.610064
| -1.341819
| -16.859389
| 0.423688
| 0
| 0.928571
| 26
| 9
| 12
| 1
| 1
| 2
| 0
| 0
| 0
| 11
| 9
| 12
| 4
| 1
| 1
| 2
| 2
| -5.8666
| 80.2721
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O
|
578
| 12.555033
| 12.555033
| 0.126236
| -1.912509
| 0.150629
| 486.496
| 456.256
| 486.151945
| 186
| 0
| 0.243414
| -0.393567
| 0.393567
| 0.243414
| 0.9375
| 1.46875
| 1.9375
| 32.116868
| 9.844027
| 2.527589
| -2.468076
| 2.289762
| -2.694627
| 7.798563
| -0.318899
| 2.758036
| 2.268147
| 643.021432
| 24.325544
| 17.000332
| 17.89476
| 14.936866
| 9.80676
| 10.439216
| 7.730401
| 8.095549
| 5.430432
| 5.795581
| 3.568883
| 3.825993
| -1.11
| 5,988,082.90929
| 27.136929
| 11.346464
| 5.68174
| 187.725458
| 60.959522
| 67.019379
| 6.290027
| 11.814359
| 0
| 0
| 9.589074
| 0
| 12.628789
| 0
| 0
| 0
| 12.676591
| 6.606882
| 59.915019
| 24.443149
| 0
| 10.633577
| 0
| 80.233143
| 12.359736
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 12.628789
| 138.33572
| 19.0628
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 238.5
| 91.730647
| 50.441294
| 0
| 5.752854
| 0
| 0
| 6.923737
| 0
| 0
| 23.262366
| 9.473726
| 10.819653
| 3.968822
| 23.83527
| 84.56739
| 0
| -1.506665
| -2.682388
| -17.839722
| 0.393195
| 0
| 0.882353
| 32
| 10
| 14
| 1
| 1
| 2
| 0
| 0
| 0
| 13
| 11
| 15
| 7
| 1
| 1
| 2
| 2
| -6.452
| 106.0558
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
|
CC(=O)NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O
|
579
| 10.309105
| 10.309105
| 0.106065
| -1.06463
| 0.491543
| 163.198
| 154.126
| 163.030314
| 58
| 0
| 0.326557
| -0.479695
| 0.479695
| 0.326557
| 1.7
| 2.2
| 2.3
| 32.116867
| 10.326221
| 2.144961
| -2.078856
| 1.864433
| -2.403563
| 7.798533
| -0.140326
| 1.814395
| 3.833483
| 147.82849
| 8.146264
| 5.495381
| 6.389808
| 4.574586
| 2.683681
| 3.316137
| 1.773921
| 2.13907
| 0.858164
| 1.223312
| 0.430834
| 0.678306
| -0.71
| 112.492516
| 9.29
| 4.160819
| 3.34193
| 64.021226
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 12.628789
| 0
| 0
| 0
| 12.676591
| 0
| 14.695602
| 24.505274
| 0
| 5.316789
| 0
| 12.965578
| 5.752854
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 12.628789
| 28.777707
| 9.589074
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 66.4
| 12.011146
| 9.589074
| 0
| 11.660033
| 0
| 0
| 6.923737
| 0
| 0
| 17.945578
| 5.106527
| 0
| 3.734028
| 20.511512
| 10.572639
| 0
| -1.318333
| -0.874228
| 0
| 1.263272
| 0
| 0.6
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -0.4945
| 39.0935
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CS)C(=O)O
|
580
| 13.645697
| 13.645697
| 0.323307
| -2.069127
| 0.047525
| 970.976
| 912.512
| 970.288241
| 370
| 0
| 0.243456
| -0.393567
| 0.393567
| 0.243456
| 0.46875
| 0.75
| 1.015625
| 33.114608
| 9.844027
| 2.549889
| -2.468451
| 2.318909
| -2.695105
| 8.763124
| -0.318912
| 3.251108
| 1.456488
| 1,424.8863
| 48.065302
| 33.922734
| 35.555727
| 29.959518
| 19.725082
| 22.213116
| 15.664688
| 18.216973
| 11.048466
| 13.470461
| 7.347673
| 9.675551
| -2.22
| 20,754,119,314,657.266
| 54.386036
| 23.676792
| 12.454269
| 370.412656
| 121.919045
| 134.038758
| 12.580053
| 23.628719
| 0
| 0
| 19.178149
| 0
| 0
| 0
| 21.587796
| 0
| 25.353182
| 13.213764
| 119.830039
| 45.216515
| 0
| 21.267154
| 0
| 160.466286
| 24.719471
| 0
| 0
| 0
| 21.267154
| 0
| 0
| 21.587796
| 276.67144
| 38.125601
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 477
| 183.461295
| 100.882587
| 0
| 11.505707
| 0
| 35.43527
| 0
| 0
| 0
| 21.267154
| 18.947452
| 22.115663
| 0
| 51.625829
| 174.525291
| 0
| -4.24962
| -6.551204
| -39.099501
| 0.277772
| 1.689102
| 0.882353
| 64
| 20
| 28
| 2
| 2
| 4
| 0
| 0
| 0
| 26
| 20
| 30
| 17
| 2
| 2
| 4
| 4
| -12.3686
| 209.3216
| 0
| 16
| 16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 1
| 0
|
CC(=O)NC(CSSCC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O
|
581
| 11.361859
| 11.361859
| 0.251395
| 0.251395
| 0.602539
| 191.254
| 176.134
| 191.11789
| 74
| 0
| 0.222417
| -0.338467
| 0.338467
| 0.222417
| 1.571429
| 2.357143
| 2.928571
| 16.153567
| 10.077944
| 2.292865
| -2.180822
| 2.295252
| -2.294151
| 5.781931
| -0.671589
| 2.477551
| 2.275366
| 362.060094
| 10.129392
| 8.60364
| 8.60364
| 6.681541
| 4.891249
| 4.891249
| 3.861873
| 3.861873
| 2.839902
| 2.839902
| 2.0025
| 2.0025
| -1.38
| 2,130.694259
| 9.185809
| 3.40453
| 1.497326
| 83.9662
| 4.89991
| 7.047672
| 12.393687
| 5.90718
| 0
| 0
| 4.794537
| 4.5671
| 0
| 0
| 0
| 12.487189
| 25.098312
| 6.041841
| 9.361637
| 5.90718
| 0
| 4.89991
| 7.047672
| 18.883484
| 7.047672
| 30.089873
| 0
| 0
| 4.5671
| 0
| 0
| 0
| 17.854761
| 11.842209
| 0
| 24.446936
| 24.526421
| 0
| 0
| 0
| 24.19
| 0
| 4.794537
| 0
| 11.949021
| 6.420822
| 6.420822
| 5.563451
| 0
| 35.825564
| 12.263211
| 0
| 2.019811
| 0
| 13.204452
| 0
| 1.225324
| 0.251395
| 4.375968
| 5.707501
| 0
| 3.882215
| 0.454545
| 14
| 0
| 3
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 3
| 1
| 0
| 1
| 1
| 2
| 0.8044
| 52.363
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 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
| 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
|
CN1C(CCC1=O)C2=C[N+](=CC=C2)C
|
582
| 10.65966
| 10.65966
| 0.361019
| -2.241713
| 0.692247
| 192.17
| 184.106
| 192.042259
| 72
| 0
| 0.381226
| -0.476108
| 0.476108
| 0.381226
| 1.357143
| 2.071429
| 2.785714
| 16.64689
| 10.085509
| 2.378834
| -2.249558
| 2.288081
| -2.432009
| 5.814202
| -0.179676
| 2.172058
| 2.431219
| 410.337955
| 10.181798
| 7.175025
| 7.175025
| 6.616809
| 4.04762
| 4.04762
| 2.974815
| 2.974815
| 1.9798
| 1.9798
| 1.230503
| 1.230503
| -1.81
| 1,707.237337
| 8.773528
| 2.8504
| 1.254684
| 80.059272
| 14.949918
| 5.749512
| 0
| 0
| 0
| 11.756416
| 0
| 4.794537
| 0
| 0
| 18.199101
| 18.218407
| 5.563451
| 0
| 19.744455
| 12.045325
| 0
| 0
| 0
| 5.787111
| 0
| 35.90494
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 21.969471
| 4.794537
| 0
| 5.563451
| 30.341488
| 0
| 6.07602
| 0
| 66.76
| 11.756416
| 9.901065
| 0
| 0
| 5.749512
| 11.639472
| 6.07602
| 24.265468
| 0
| 0
| 9.84339
| 4.950046
| 0
| 10.65966
| 18.183555
| 0.748542
| -3.308238
| 6.886851
| 2.629583
| 0
| 0
| 0.1
| 14
| 2
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 0.8654
| 48.6896
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O
|
583
| 10.659467
| 10.659467
| 0.001795
| -1.516971
| 0.554262
| 192.17
| 184.106
| 192.042259
| 72
| 0
| 0.37608
| -0.507335
| 0.507335
| 0.37608
| 1.214286
| 1.857143
| 2.428571
| 16.375477
| 10.151713
| 2.053997
| -1.951734
| 2.161471
| -2.076113
| 6.378141
| -0.146262
| 2.156983
| 2.839631
| 392.863401
| 10.552042
| 7.175025
| 7.175025
| 6.609061
| 3.843496
| 3.843496
| 2.561552
| 2.561552
| 1.561807
| 1.561807
| 0.865221
| 0.865221
| -2.1
| 1,307.131982
| 9.984034
| 4.225739
| 2.447424
| 80.11308
| 10.213055
| 5.749512
| 0
| 0
| 5.783245
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 18.199101
| 18.218407
| 5.563451
| 0
| 19.802129
| 17.82857
| 0
| 0
| 0
| 0
| 0
| 35.90494
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 21.965605
| 9.589074
| 0
| 5.563451
| 30.341488
| 0
| 6.07602
| 0
| 74.6
| 11.75255
| 14.695602
| 0
| 5.749512
| 5.563451
| 6.07602
| 12.142387
| 18.199101
| 0
| 0
| 5.106527
| 0
| 0
| 20.80164
| 17.518057
| 0.404722
| -2.535312
| 6.321635
| 2.155926
| 0
| 0
| 0
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 1
| 1.0591
| 49.7836
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C=CC(=O)C(=O)O)O
|
584
| 9.920278
| 9.920278
| 0.226852
| -0.99287
| 0.327363
| 131.135
| 122.063
| 131.069477
| 52
| 0
| 0.322693
| -0.479925
| 0.479925
| 0.322693
| 1.888889
| 2.333333
| 2.444444
| 16.366817
| 10.574785
| 2.025584
| -2.115775
| 1.763307
| -2.360951
| 5.794696
| -0.136689
| 1.634374
| 3.632432
| 133.774438
| 7.439158
| 5.087133
| 5.087133
| 4.036581
| 2.307008
| 2.307008
| 1.635041
| 1.635041
| 0.783678
| 0.783678
| 0.288063
| 0.288063
| -1.26
| 60.471844
| 7.74
| 2.907106
| 3.333472
| 52.574909
| 15.740105
| 6.544756
| 5.959555
| 0
| 0
| 5.969305
| 10.203821
| 0
| 0
| 0
| 0
| 0
| 7.047672
| 0
| 9.901065
| 11.92886
| 5.409284
| 4.89991
| 5.733667
| 0
| 13.592428
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 35.527725
| 4.794537
| 5.409284
| 0
| 0
| 0
| 0
| 0
| 90.41
| 5.969305
| 4.794537
| 0
| 12.504311
| 0
| 4.89991
| 7.047672
| 0
| 0
| 0
| 16.249478
| 0
| 0
| 11.047593
| 14.872917
| 4.930139
| -1.231389
| 0
| 0
| -0.226852
| 1.440926
| 0.5
| 9
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 2
| 0
| 0
| 0
| 0
| -1.10373
| 32.1799
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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
|
CN(CC(=O)O)C(=N)N
|
585
| 10.284746
| 10.284746
| 0.476852
| -4.590775
| 0.250662
| 211.114
| 201.034
| 211.035807
| 76
| 0
| 0.451368
| -0.479925
| 0.479925
| 0.451368
| 1.615385
| 2.076923
| 2.384615
| 31.196808
| 10.574517
| 2.141066
| -2.142285
| 2.353916
| -2.370029
| 7.500332
| -0.136686
| 1.809565
| 4.420975
| 270.953064
| 10.646264
| 6.784235
| 7.678662
| 5.721033
| 3.063189
| 4.628337
| 2.221277
| 3.447831
| 0.996252
| 1.4617
| 0.493701
| 0.913324
| -1.11
| 314.864367
| 11.89
| 4.218642
| 6.087903
| 73.892497
| 25.526928
| 6.544756
| 0
| 5.959555
| 0
| 13.715794
| 4.794537
| 4.565048
| 0
| 4.762911
| 0
| 0
| 7.047672
| 0
| 24.252936
| 19.675348
| 0
| 4.89991
| 10.496579
| 0
| 13.592428
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.746488
| 45.314549
| 9.359585
| 0
| 0
| 4.762911
| 0
| 0
| 0
| 136.45
| 26.220105
| 9.359585
| 0
| 0
| 0
| 4.89991
| 7.047672
| 0
| 0
| 4.762911
| 20.627018
| 13.070719
| 0
| 27.718867
| 8.284829
| 5.072014
| -1.692504
| 0
| 0
| -0.476852
| -3.338182
| 0.5
| 13
| 5
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 9
| 3
| 0
| 0
| 0
| 0
| -1.5898
| 43.9323
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
CN(CC(=O)O)C(=NP(=O)(O)O)N
|
586
| 10.354722
| 10.354722
| 0.162037
| -0.162037
| 0.427765
| 113.12
| 106.064
| 113.058912
| 44
| 0
| 0.267961
| -0.369408
| 0.369408
| 0.267961
| 1.875
| 2.5
| 2.625
| 16.15045
| 10.606754
| 2.145529
| -2.047803
| 1.924319
| -2.293724
| 5.991772
| -0.116442
| 1.850845
| 2.729
| 151.362413
| 6.146264
| 4.587133
| 4.587133
| 3.698377
| 2.280614
| 2.280614
| 1.719803
| 1.719803
| 1.002779
| 1.002779
| 0.532364
| 0.532364
| -1.06
| 66.630432
| 5.084092
| 1.467127
| 0.640744
| 46.984815
| 10.633577
| 6.544756
| 5.959555
| 0
| 5.90718
| 0
| 4.794537
| 0
| 4.992405
| 0
| 0
| 0
| 7.047672
| 0
| 4.794537
| 11.866734
| 0
| 4.89991
| 10.726072
| 0
| 13.592428
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 30.359072
| 4.794537
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 58.69
| 0
| 4.794537
| 0
| 5.90718
| 12.504311
| 0
| 0
| 11.947582
| 0
| 4.992405
| 5.733667
| 0
| 0
| 15.405648
| 0
| 5.22375
| 0.152778
| 0
| 0
| 0.325231
| 1.725926
| 0.5
| 8
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| -1.2269
| 29.2594
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 1
| 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
| 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
|
CN1CC(=O)N=C1N
|
587
| 9.880289
| 9.880289
| 0.702361
| -1.131065
| 0.375298
| 143.186
| 130.082
| 143.094629
| 58
| 0
| 0.097075
| -0.545475
| 0.545475
| 0.097075
| 1.5
| 2
| 2.3
| 16.364542
| 10.419896
| 2.00312
| -2.209691
| 1.881439
| -2.340743
| 5.769799
| -0.863788
| 1.59291
| 3.64476
| 144.175322
| 8.198671
| 6.625517
| 6.625517
| 4.416502
| 3.096374
| 3.096374
| 3.194303
| 3.194303
| 0.907066
| 0.907066
| 0.465157
| 0.465157
| -0.83
| 81.238399
| 9.17
| 3.366309
| 7.17
| 61.164862
| 14.384095
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.15204
| 0
| 33.657078
| 14.384095
| 5.969305
| 0
| 0
| 0
| 0
| 27.687772
| 12.15204
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 38.140108
| 4.794537
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 40.13
| 5.969305
| 9.901065
| 0
| 0
| 6.544756
| 10.559051
| 0
| 6.07602
| 21.143016
| 0
| 0
| 0.725972
| 0
| 9.880289
| 9.880289
| 0
| -1.131065
| 0
| 2.65162
| 0.702361
| 5.9572
| 0.571429
| 10
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| -1.0013
| 37.0464
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CC=CC(=O)[O-]
|
588
| 9.9914
| 9.9914
| 0.742361
| -0.881065
| 0.457665
| 144.194
| 130.082
| 144.101905
| 58
| 0
| 0.327697
| -0.478079
| 0.478079
| 0.327697
| 1.5
| 2
| 2.3
| 16.364542
| 10.419896
| 2.013011
| -2.207465
| 1.885451
| -2.337448
| 5.791311
| -0.863786
| 1.59291
| 3.64476
| 144.175322
| 8.198671
| 6.664483
| 6.664483
| 4.416502
| 3.115856
| 3.115856
| 3.213505
| 3.213505
| 0.91356
| 0.91356
| 0.46975
| 0.46975
| -0.83
| 81.238399
| 9.17
| 3.366309
| 7.17
| 61.164862
| 9.589558
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 6.07602
| 6.07602
| 27.687772
| 14.384095
| 5.969305
| 0
| 0
| 0
| 0
| 27.687772
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 43.246636
| 4.794537
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 0
| 11.027787
| 6.07602
| 6.07602
| 21.143016
| 0
| 5.106527
| 0.75375
| 0
| 9.9914
| 8.216565
| 0
| -0.881065
| 0
| 2.825231
| 0.742361
| 6.018424
| 0.571429
| 10
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0.3334
| 39.6752
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CC=CC(=O)O
|
589
| 12.677646
| 12.677646
| 0.029742
| -5.571279
| 0.02939
| 893.72
| 845.336
| 893.206549
| 322
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.070175
| 1.736842
| 2.385965
| 32.16658
| 9.868617
| 2.50036
| -2.295614
| 2.609021
| -2.461771
| 8.135746
| -0.863784
| 3.636961
| 1.470764
| 1,907.405475
| 42.984552
| 31.38322
| 34.882998
| 26.201545
| 16.728654
| 22.23544
| 14.112081
| 19.447164
| 7.653168
| 11.581729
| 4.795077
| 8.221853
| -2.74
| 444,571,991,069.8496
| 48.62758
| 20.010103
| 15.750832
| 329.888435
| 55.37384
| 36.259886
| 17.692941
| 16.929636
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 12.15204
| 30.678179
| 47.228856
| 84.967224
| 69.141353
| 0
| 30.152612
| 5.41499
| 50.912063
| 65.47757
| 24.80668
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 154.878172
| 50.697492
| 5.41499
| 26.496197
| 24.80668
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 16.780641
| 28.983625
| 19.923495
| 6.07602
| 21.143016
| 34.419891
| 19.518025
| 62.775242
| 1.027042
| 87.530036
| 26.218288
| 4.257946
| -1.144107
| 0
| -3.689966
| 1.141467
| -10.449282
| 0.642857
| 57
| 10
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 29
| 22
| 0
| 1
| 1
| 3
| -1.0729
| 199.1375
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 5
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC[N+](C)(C)C)O
|
590
| 12.636793
| 12.636793
| 0.030032
| -5.56355
| 0.044947
| 835.616
| 795.296
| 835.141424
| 298
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.09434
| 1.773585
| 2.433962
| 32.16658
| 9.868617
| 2.500114
| -2.295613
| 2.608926
| -2.461769
| 8.13574
| -0.136582
| 3.608186
| 1.524016
| 1,792.292359
| 39.777446
| 28.2289
| 31.728678
| 24.555098
| 15.239888
| 20.746673
| 11.736814
| 17.071897
| 7.048852
| 10.977413
| 4.466002
| 7.932636
| -2.7
| 95,202,964,119.31258
| 44.694949
| 18.759344
| 13.526757
| 304.823804
| 50.890809
| 36.259886
| 17.692941
| 16.929636
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 31.685379
| 12.999757
| 30.678179
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 57.8358
| 37.789798
| 24.80668
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 33.419934
| 24.80668
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 5.752854
| 28.983625
| 19.923495
| 12.999757
| 0
| 34.419891
| 19.518025
| 61.923898
| 1.007987
| 86.680019
| 26.072407
| 4.256036
| -1.133237
| 0
| -3.9391
| 2.171981
| -16.373325
| 0.6
| 53
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 20
| 0
| 1
| 1
| 3
| -0.7592
| 181.9121
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
591
| 11.800709
| 11.800709
| 0.121765
| -5.714924
| 0.193033
| 483.156
| 467.028
| 482.984512
| 166
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.103448
| 1.724138
| 2.275862
| 31.29809
| 10.128203
| 2.463208
| -2.187656
| 2.658934
| -2.357633
| 7.661513
| -0.054105
| 2.775957
| 2.047085
| 945.750535
| 22.198306
| 13.933895
| 16.617176
| 13.101573
| 7.247345
| 11.768532
| 5.475288
| 9.895258
| 3.280743
| 7.083363
| 2.187149
| 5.217031
| -1.03
| 889,963.48855
| 24.241382
| 8.607476
| 6.734407
| 160.269378
| 40.257232
| 24.129762
| 6.227901
| 0
| 0
| 29.157835
| 9.090847
| 18.489682
| 13.605241
| 0
| 0
| 6.066367
| 6.196844
| 6.606882
| 61.363719
| 29.285954
| 0
| 9.551078
| 0
| 24.5398
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 23.468091
| 64.25656
| 31.577018
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 270.42
| 60.304517
| 33.596148
| 0
| 5.817863
| 0
| 10.763943
| 6.066367
| 0
| 0
| 18.128988
| 25.150765
| 50.769821
| 0
| 50.501309
| 19.972775
| 4.39202
| -0.121765
| 1.197669
| -5.384693
| -1.018287
| -16.725516
| 0.555556
| 29
| 8
| 17
| 0
| 1
| 1
| 0
| 1
| 1
| 13
| 7
| 20
| 8
| 0
| 1
| 1
| 2
| -2.212
| 88.6497
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
|
592
| 9.756435
| 9.756435
| 0.189815
| -1.00463
| 0.424382
| 121.161
| 114.105
| 121.019749
| 42
| 0
| 0.320822
| -0.480064
| 0.480064
| 0.320822
| 2
| 2.428571
| 2.428571
| 32.116867
| 10.376545
| 2.056705
| -1.960761
| 1.795249
| -2.30952
| 7.798497
| -0.137419
| 1.645711
| 3.343417
| 75.335159
| 5.861807
| 3.664483
| 4.55891
| 3.180739
| 1.774215
| 2.406671
| 1.127305
| 1.492453
| 0.513894
| 0.907286
| 0.078093
| 0.234278
| -0.22
| 27.977093
| 6.78
| 2.872925
| 2.472042
| 46.919848
| 10.840195
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 12.628789
| 0
| 0
| 0
| 5.752854
| 0
| 9.901065
| 18.598094
| 0
| 0
| 5.733667
| 6.041841
| 5.752854
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 12.628789
| 22.870527
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 63.32
| 12.011146
| 4.794537
| 0
| 5.752854
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 10.840195
| 0
| 3.649043
| 9.756435
| 8.008102
| 4.939815
| -0.814815
| -0.816358
| 0
| 0
| 0
| 0.666667
| 7
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 0
| -0.6719
| 29.4642
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)S
|
593
| 10.269176
| 10.269176
| 0.228511
| -1.068858
| 0.336025
| 240.306
| 228.21
| 240.023849
| 82
| 0
| 0.320865
| -0.480063
| 0.480063
| 0.320865
| 1
| 1.285714
| 1.5
| 33.114601
| 10.376039
| 2.136715
| -2.065808
| 2.215078
| -2.330949
| 8.76307
| -0.138416
| 2.105692
| 3.468179
| 192.008185
| 11.137828
| 7.251035
| 8.884028
| 6.447265
| 3.659992
| 6.148026
| 2.458497
| 5.010782
| 1.212928
| 3.68649
| 0.385411
| 2.613236
| -0.44
| 819.113997
| 13.56
| 6.93244
| 6.080831
| 88.801437
| 21.68039
| 12.083682
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 21.587796
| 0
| 11.505707
| 0
| 19.802129
| 33.526407
| 0
| 0
| 11.467335
| 12.083682
| 11.505707
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 21.587796
| 45.741054
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 126.64
| 24.022292
| 9.589074
| 0
| 11.505707
| 0
| 0
| 21.587796
| 0
| 0
| 0
| 21.68039
| 0
| 0
| 20.538353
| 16.824682
| 10.423766
| -1.680695
| -1.845273
| 0
| 0
| 2.405833
| 0.666667
| 14
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 4
| 8
| 7
| 0
| 0
| 0
| 0
| -0.8084
| 56.1384
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(C(=O)O)N)SSCC(C(=O)O)N
|
594
| 11.510871
| 11.510871
| 0.053698
| -1.309931
| 0.44893
| 243.219
| 230.115
| 243.085521
| 94
| 0
| 0.351213
| -0.393567
| 0.393567
| 0.351213
| 1.470588
| 2.176471
| 2.705882
| 16.562987
| 10.128302
| 2.431834
| -2.162237
| 2.273656
| -2.355745
| 5.232083
| -0.054898
| 2.565407
| 2.319695
| 462.189702
| 12.576986
| 8.801123
| 8.801123
| 8.040913
| 5.014304
| 5.014304
| 3.771108
| 3.771108
| 2.642834
| 2.642834
| 1.729374
| 1.729374
| -1.48
| 7,816.794256
| 11.989605
| 4.414475
| 2.025663
| 95.897209
| 25.790113
| 24.129762
| 6.227901
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 0
| 0
| 6.066367
| 6.196844
| 6.606882
| 20.056445
| 5.817863
| 0
| 9.551078
| 0
| 24.5398
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 49.789441
| 4.736863
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 130.83
| 36.836426
| 15.007592
| 0
| 5.817863
| 0
| 4.5671
| 12.263211
| 0
| 0
| 4.983979
| 15.577058
| 6.187805
| 0
| 14.989309
| 28.153702
| 4.629863
| 0.053698
| 1.371164
| -3.266373
| -0.452502
| 0
| 0.555556
| 17
| 5
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 8
| 2
| 0
| 1
| 1
| 2
| -2.563
| 55.9188
| 0
| 3
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
|
595
| 10.243611
| 10.243611
| 0.337963
| -0.412037
| 0.467042
| 111.104
| 106.064
| 111.043262
| 42
| 0
| 0.345933
| -0.385103
| 0.385103
| 0.345933
| 1.75
| 2.5
| 2.875
| 16.144452
| 10.61154
| 1.803495
| -1.842372
| 1.821468
| -2.097545
| 5.221687
| 1.084402
| 1.642371
| 3.277417
| 228.725074
| 5.983128
| 4.087513
| 4.087513
| 3.787694
| 2.096613
| 2.096613
| 1.330332
| 1.330332
| 0.697154
| 0.697154
| 0.382682
| 0.382682
| -1.32
| 64.052487
| 4.829701
| 1.651203
| 0.841205
| 45.372112
| 5.733667
| 5.817863
| 0
| 0
| 0
| 5.689743
| 4.983979
| 9.778516
| 0
| 0
| 0
| 6.066367
| 6.196844
| 0
| 0
| 5.817863
| 0
| 9.967957
| 0
| 0
| 5.733667
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 17.057748
| 0
| 0
| 0
| 71.77
| 5.689743
| 4.794537
| 0
| 0
| 5.817863
| 0
| 12.263211
| 0
| 0
| 9.967957
| 5.733667
| 0
| 0
| 15.87375
| 0
| 4.751019
| 0.337963
| 1.515278
| 1.355324
| 0
| 0
| 0
| 8
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| -0.6479
| 29.2701
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 0
| 0
| 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(NC(=O)N=C1)N
|
596
| 9.737917
| 9.737917
| 0.165509
| -3.750579
| 0.414618
| 142.201
| 136.153
| 141.975836
| 44
| 0
| 0.265159
| -0.285519
| 0.285519
| 0.265159
| 1.571429
| 2
| 2
| 32.239848
| 10.963255
| 1.980937
| -1.850925
| 1.814047
| -2.033892
| 7.873001
| 0.484898
| 1.295836
| 3.602197
| 123.870334
| 5.914214
| 3.533386
| 5.244309
| 3.06066
| 1.62081
| 3.862431
| 1.009645
| 3.028936
| 0.349241
| 1.595445
| 0.11536
| 1.038244
| 0.26
| 18.141709
| 7.26
| 2.53855
| 6.26
| 47.887896
| 0
| 0
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 21.046586
| 0
| 0
| 0
| 5.752854
| 5.752854
| 12.970547
| 22.746916
| 0
| 0
| 0
| 0
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 24.476254
| 10.118127
| 0
| 0
| 0
| 0
| 0
| 0
| 54.37
| 10.118127
| 8.417797
| 0
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 4.55275
| 27.416806
| 3.5749
| 0
| 0
| 0
| -0.102238
| 0
| 0
| 0
| -3.750579
| 1
| 7
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 0
| -0.196
| 30.2686
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CS(=O)(=O)O)S
|
597
| 10.234815
| 10.234815
| 0.898148
| -1.931852
| 0.432373
| 162.097
| 156.049
| 162.016438
| 62
| 0
| 0.371774
| -0.479317
| 0.479317
| 0.371774
| 1.181818
| 1.636364
| 1.909091
| 16.401795
| 10.167433
| 2.212299
| -1.992105
| 1.922562
| -2.261257
| 6.326355
| -0.153679
| 1.866518
| 3.953867
| 195.149324
| 9.016508
| 5.350843
| 5.350843
| 4.947265
| 2.618262
| 2.618262
| 1.786488
| 1.786488
| 0.902341
| 0.902341
| 0.350229
| 0.350229
| -1.43
| 169.853181
| 9.57
| 3.668646
| 3.311018
| 61.066287
| 15.319582
| 0
| 6.103966
| 5.783245
| 0
| 11.938611
| 4.794537
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 29.703194
| 17.721856
| 0
| 0
| 0
| 12.524788
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39.145404
| 14.383612
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 111.9
| 30.246644
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 29.900816
| 24.438628
| 0
| -4.676111
| 0
| -2.83
| 0
| 0
| 0.4
| 11
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 4
| 0
| 0
| 0
| 0
| -1.5243
| 30.9024
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)O)C(=O)C(=O)O
|
598
| 10.892019
| 10.892019
| 0.79071
| -4.760155
| 0.264677
| 258.119
| 247.031
| 258.014069
| 94
| 0
| 0.469211
| -0.455015
| 0.469211
| 0.455015
| 1.25
| 1.8125
| 2.3125
| 31.204461
| 10.001879
| 2.438679
| -2.333154
| 2.361167
| -2.562681
| 7.458295
| -0.20555
| 2.169468
| 2.608139
| 311.121071
| 12.508072
| 7.832783
| 8.72721
| 7.221033
| 4.169294
| 5.699591
| 3.187704
| 4.427057
| 1.970319
| 2.455739
| 1.137905
| 1.479021
| -0.54
| 2,182.485057
| 13.524683
| 4.75995
| 3.223772
| 89.467522
| 29.843268
| 12.207933
| 12.207933
| 0
| 0
| 13.792002
| 4.523747
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 43.726601
| 13.792002
| 0
| 0
| 0
| 24.415866
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 62.098458
| 18.620196
| 0
| 0
| 0
| 0
| 0
| 0
| 153.75
| 44.81475
| 14.466113
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.26061
| 19.999878
| 18.763399
| 0
| 27.638486
| 27.451928
| 0
| -1.197119
| 0
| -6.800274
| -0.79071
| -4.760155
| 0.833333
| 16
| 5
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 5
| 10
| 3
| 0
| 1
| 1
| 1
| -2.8962
| 45.8965
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(C(=O)O1)O)O)O)OP(=O)(O)O
|
599
| 10.758241
| 10.758241
| 0.458426
| -1.07037
| 0.489454
| 160.173
| 148.077
| 160.084792
| 64
| 0
| 0.325403
| -0.479725
| 0.479725
| 0.325403
| 1.454545
| 1.909091
| 2.181818
| 16.368132
| 10.262307
| 2.150643
| -2.1003
| 1.825308
| -2.452791
| 5.856449
| -0.140898
| 1.866518
| 3.853318
| 167.210331
| 9.016508
| 6.495761
| 6.495761
| 4.947265
| 3.235914
| 3.235914
| 2.357189
| 2.357189
| 1.142755
| 1.142755
| 0.406572
| 0.406572
| -1.1
| 169.853181
| 9.9
| 3.922385
| 3.566442
| 64.570992
| 16.156983
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 6.041841
| 14.695602
| 11.876485
| 0
| 5.316789
| 5.733667
| 25.931156
| 0
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 29.066694
| 9.589074
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 92.42
| 23.960167
| 9.589074
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 5.316789
| 10.840195
| 0
| 0
| 20.960071
| 10.572403
| 5.179394
| -1.528796
| -1.550648
| 0
| 2.867577
| 0
| 0.666667
| 11
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -1.0771
| 38.8899
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)NC(C)C(=O)O)N
|
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