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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
600
| 9.574074
| 9.574074
| 0.731481
| -0.962963
| 0.451352
| 89.094
| 82.038
| 89.047678
| 36
| 0
| 0.319678
| -0.480094
| 0.480094
| 0.319678
| 2
| 2.166667
| 2.166667
| 16.367425
| 10.385341
| 1.990289
| -1.897069
| 1.67661
| -2.250004
| 5.718632
| -0.137563
| 1.360964
| 3.257586
| 59.813538
| 5.154701
| 3.510162
| 3.510162
| 2.642734
| 1.62709
| 1.62709
| 1.126913
| 1.126913
| 0.389528
| 0.389528
| 0
| 0
| -0.57
| 13.60964
| 5.43
| 1.767634
| 1.721545
| 35.764782
| 10.840195
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 12.965578
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.117674
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 63.32
| 12.011146
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.574074
| 7.865741
| 4.835648
| -0.962963
| -0.731481
| 0
| 1.418981
| 0
| 0.666667
| 6
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| -0.5818
| 21.2852
| 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
|
CC(C(=O)O)N
|
601
| 10.693371
| 10.693371
| 0.971019
| -4.807226
| 0.257501
| 260.135
| 247.031
| 260.029719
| 96
| 0
| 0.469171
| -0.388476
| 0.469171
| 0.388476
| 1.25
| 1.75
| 2.125
| 31.204461
| 10.055692
| 2.307876
| -2.208799
| 2.353412
| -2.44605
| 7.45829
| -0.142131
| 2.209757
| 4.225831
| 273.172776
| 12.930721
| 8.001504
| 8.895932
| 7.186558
| 4.065916
| 5.596212
| 2.913547
| 4.1529
| 1.616911
| 2.102331
| 0.766462
| 1.113386
| -0.38
| 1,712.561588
| 15.62
| 6.378584
| 5.63505
| 90.154042
| 30.212933
| 24.918781
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 44.096265
| 13.605942
| 0
| 0
| 0
| 18.311899
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 67.521841
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 164.75
| 45.131605
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 30.212933
| 14.075786
| 0
| 27.231332
| 35.557211
| 0
| -1.136361
| 0
| -5.940096
| -2.008423
| -4.807226
| 0.833333
| 16
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 6
| 10
| 7
| 0
| 0
| 0
| 0
| -3.2602
| 48.1093
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(=O)CO)O)O)O)OP(=O)(O)O
|
602
| 10.090871
| 10.090871
| 0.842693
| -2.197963
| 0.268054
| 196.155
| 184.059
| 196.058303
| 78
| 0
| 0.334877
| -0.479251
| 0.479251
| 0.334877
| 1.076923
| 1.538462
| 1.846154
| 16.424188
| 10.037644
| 2.333061
| -2.225668
| 2.043007
| -2.481024
| 5.723017
| -0.163761
| 2.122578
| 4.235101
| 170.365702
| 10.593858
| 6.608038
| 6.608038
| 5.91279
| 3.473678
| 3.473678
| 2.514182
| 2.514182
| 1.507705
| 1.507705
| 0.668453
| 0.668453
| -0.73
| 507.296251
| 12.27
| 5.097846
| 3.247123
| 73.490886
| 30.639164
| 18.311899
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 35.433702
| 5.969305
| 0
| 0
| 0
| 24.415866
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 67.631217
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 138.45
| 36.992053
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.639164
| 0
| 0
| 10.090871
| 51.814193
| 0
| -1.725287
| 0
| -7.837083
| -0.842693
| 0
| 0.833333
| 13
| 6
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 7
| 5
| 0
| 0
| 0
| 0
| -3.4931
| 38.7488
| 1
| 5
| 5
| 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(C(C(C(C(=O)O)O)O)O)O)O
|
603
| 12.682966
| 12.682966
| 0.025584
| -5.580875
| 0.03313
| 911.735
| 861.335
| 911.217114
| 330
| 0
| 0.480708
| -0.386753
| 0.480708
| 0.386753
| 1.034483
| 1.689655
| 2.327586
| 32.166581
| 9.868617
| 2.500618
| -2.29562
| 2.609075
| -2.461804
| 8.131765
| -0.873057
| 3.633387
| 1.459001
| 1,896.115085
| 43.854796
| 31.96019
| 35.459968
| 26.595392
| 17.126646
| 22.633432
| 14.620633
| 20.008689
| 7.925594
| 11.922197
| 5.243159
| 8.81421
| -2.52
| 620,157,409,561.4354
| 49.839896
| 20.361152
| 15.82357
| 335.372272
| 60.480367
| 48.908609
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 0
| 37.099
| 40.6841
| 90.073752
| 69.141353
| 0
| 30.152612
| 5.41499
| 63.436851
| 65.47757
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 166.088666
| 50.697492
| 5.41499
| 32.917019
| 12.65464
| 0
| 11.163878
| 0
| 383.86
| 90.658938
| 62.971985
| 0
| 53.781027
| 11.027787
| 28.983625
| 13.847474
| 0
| 21.143016
| 34.419891
| 19.518025
| 62.596846
| 0.957597
| 87.709984
| 36.122082
| 4.234372
| -1.264563
| 0
| -7.832117
| 0.747198
| -10.7714
| 0.714286
| 58
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 30
| 23
| 0
| 1
| 1
| 3
| -1.8781
| 200.6213
| 0
| 3
| 3
| 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)CC(C[N+](C)(C)C)O)O
|
604
| 10.304124
| 10.304124
| 0.233159
| -4.633043
| 0.411065
| 238.136
| 227.048
| 238.035473
| 86
| 0
| 0.469171
| -0.38756
| 0.469171
| 0.38756
| 1.533333
| 2.2
| 2.666667
| 31.204461
| 10.151943
| 2.233968
| -2.159289
| 2.35835
| -2.232783
| 7.458288
| -0.016785
| 2.640187
| 2.473239
| 335.401135
| 11.474691
| 7.516286
| 8.410713
| 6.899665
| 3.944226
| 5.474523
| 2.805477
| 4.04483
| 1.61595
| 2.101371
| 0.900262
| 1.247187
| -0.76
| 2,191.355215
| 12.310225
| 4.842056
| 4.08319
| 84.795129
| 24.983857
| 12.207933
| 0
| 0
| 0
| 7.822697
| 4.523747
| 9.549027
| 0
| 0
| 0
| 0
| 0
| 24.824974
| 29.088673
| 7.822697
| 0
| 9.967957
| 0
| 12.207933
| 6.606882
| 18.218092
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 42.678683
| 9.088795
| 0
| 11.797894
| 12.524164
| 0
| 0
| 0
| 135.9
| 26.637512
| 14.778103
| 0
| 5.693928
| 0
| 0
| 12.524164
| 0
| 0
| 14.491704
| 9.786823
| 14.336793
| 0
| 22.867476
| 18.707262
| 0.233159
| 0
| 0
| -0.196631
| -0.676127
| -4.633043
| 0.5
| 15
| 5
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 5
| 9
| 5
| 0
| 0
| 0
| 1
| -1.0867
| 47.5504
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(NC=N1)C(C(COP(=O)(O)O)O)O
|
605
| 10.087469
| 10.087469
| 1.83876
| -2.362037
| 0.273973
| 210.138
| 200.058
| 210.037567
| 82
| 0
| 0.334877
| -0.479251
| 0.479251
| 0.334877
| 0.714286
| 0.928571
| 1.071429
| 16.43489
| 10.033156
| 2.367293
| -2.214049
| 2.05073
| -2.494894
| 5.745799
| -0.172184
| 2.121859
| 4.450378
| 201.871394
| 11.464102
| 6.809179
| 6.809179
| 6.285469
| 3.465608
| 3.465608
| 2.547335
| 2.547335
| 1.502931
| 1.502931
| 0.665697
| 0.665697
| -1.22
| 717.188195
| 12.78
| 4.86182
| 2.923515
| 77.652408
| 30.639164
| 12.207933
| 12.207933
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 40.228239
| 11.938611
| 0
| 0
| 0
| 24.415866
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66.99364
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 155.52
| 36.354476
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.639164
| 0
| 0
| 20.174939
| 51.451471
| 0
| -3.677521
| 0
| -9.282222
| 0
| 0
| 0.666667
| 14
| 6
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 8
| 5
| 0
| 0
| 0
| 0
| -3.4008
| 39.2988
| 2
| 4
| 4
| 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(C(=O)O)O)O)(C(C(=O)O)O)O
|
606
| 10.590316
| 10.590316
| 0.637176
| -1.628519
| 0.335314
| 178.14
| 168.06
| 178.047738
| 70
| 0
| 0.337831
| -0.454615
| 0.454615
| 0.337831
| 1.5
| 2.083333
| 2.416667
| 16.590952
| 10.074671
| 2.453289
| -2.168675
| 2.179156
| -2.398498
| 5.773442
| -0.150946
| 2.31518
| 2.638041
| 180.877124
| 9.300965
| 6.121859
| 6.121859
| 5.574586
| 3.431698
| 3.431698
| 2.586854
| 2.586854
| 1.720116
| 1.720116
| 1.002679
| 1.002679
| -0.69
| 518.600378
| 9.398417
| 3.35931
| 1.415744
| 68.010133
| 25.162973
| 12.207933
| 12.207933
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 29.95751
| 5.969305
| 0
| 0
| 0
| 24.415866
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.418162
| 9.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 107.22
| 36.992053
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 20.42611
| 4.389583
| 0
| 10.590316
| 35.342971
| 0
| -0.986111
| 0
| -5.699583
| -0.637176
| 0
| 0.833333
| 12
| 4
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 4
| 6
| 2
| 0
| 1
| 1
| 1
| -3.0132
| 34.9862
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(C1C(C(C(=O)O1)O)O)O)O
|
607
| 10.393298
| 10.393298
| 0.674321
| -4.699238
| 0.287306
| 259.151
| 245.039
| 259.045703
| 96
| 0
| 0.469171
| -0.388487
| 0.469171
| 0.388487
| 1.25
| 1.8125
| 2.3125
| 31.204461
| 9.979579
| 2.421841
| -2.382451
| 2.362485
| -2.614207
| 7.458291
| -0.247337
| 2.169468
| 2.572326
| 281.702101
| 12.508072
| 8.079235
| 8.973662
| 7.221033
| 4.37474
| 5.905036
| 3.409976
| 4.649329
| 2.175645
| 2.661065
| 1.275017
| 1.616133
| -0.09
| 2,182.485057
| 13.972854
| 5.046296
| 3.453383
| 90.645891
| 35.576936
| 18.311899
| 6.290027
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 12.648723
| 38.932064
| 7.822697
| 0
| 0
| 5.733667
| 30.643767
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 62.357054
| 13.825658
| 0
| 0
| 0
| 0
| 0
| 0
| 162.7
| 45.073346
| 19.88463
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 20.257354
| 19.21189
| 0
| 16.840705
| 27.973076
| 5.276985
| 0
| -1.193234
| -5.763642
| -0.674321
| -4.699238
| 1
| 16
| 7
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 10
| 3
| 0
| 1
| 1
| 1
| -3.138
| 48.8649
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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(C(O1)O)N)O)O)OP(=O)(O)O
|
608
| 10.373695
| 10.373695
| 1.516204
| -1.806019
| 0.298358
| 194.139
| 184.059
| 194.042653
| 76
| 0
| 0.335291
| -0.479243
| 0.479243
| 0.335291
| 1
| 1.538462
| 2
| 16.644842
| 9.990879
| 2.456636
| -2.35604
| 2.190767
| -2.591512
| 5.729758
| -0.27934
| 2.069867
| 2.757578
| 205.159448
| 10.171208
| 6.439316
| 6.439316
| 5.947265
| 3.553939
| 3.553939
| 2.757262
| 2.757262
| 1.831594
| 1.831594
| 1.065275
| 1.065275
| -0.73
| 637.519068
| 10.3515
| 3.561129
| 1.788507
| 72.804367
| 30.2695
| 18.311899
| 12.393993
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 35.064037
| 5.969305
| 0
| 0
| 0
| 30.705892
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 62.207835
| 9.5314
| 0
| 0
| 0
| 0
| 0
| 0
| 127.45
| 36.675198
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.736863
| 25.532637
| 4.338657
| 0
| 10.373695
| 44.360101
| 0
| -1.516204
| 0
| -8.722917
| 0
| 0
| 0.833333
| 13
| 5
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 5
| 7
| 1
| 0
| 1
| 1
| 1
| -3.1291
| 36.536
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1(C(C(OC(C1O)O)C(=O)O)O)O
|
609
| 9.99388
| 9.99388
| 0.023148
| -1.165509
| 0.485976
| 147.13
| 138.058
| 147.053158
| 58
| 0
| 0.319984
| -0.481229
| 0.481229
| 0.319984
| 1.4
| 1.9
| 2.2
| 16.370713
| 10.159875
| 2.115643
| -2.009303
| 1.929131
| -2.299667
| 5.74181
| -0.139392
| 1.820357
| 3.49073
| 144.583377
| 8.146264
| 5.279838
| 5.279838
| 4.536581
| 2.739272
| 2.739272
| 1.877144
| 1.877144
| 0.986405
| 0.986405
| 0.402453
| 0.402453
| -1.1
| 111.041752
| 8.9
| 3.837557
| 3.848566
| 57.450422
| 15.946722
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 6.420822
| 6.420822
| 0
| 19.802129
| 11.938611
| 0
| 0
| 5.733667
| 18.883484
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.193506
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 100.62
| 17.980451
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 19.871742
| 16.27261
| 5.001898
| -2.196343
| -1.059167
| -0.224074
| 0
| 0
| 0.6
| 10
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| -0.7369
| 32.481
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C(C(=O)O)N
|
610
| 9.449074
| 9.449074
| 1.185185
| -1.231481
| 0.453936
| 90.078
| 84.03
| 90.031694
| 36
| 0
| 0.331723
| -0.479336
| 0.479336
| 0.331723
| 1.833333
| 2
| 2
| 16.398735
| 10.433967
| 2.009808
| -1.885487
| 1.729192
| -2.130995
| 5.706957
| -0.145058
| 1.360964
| 3.257586
| 57.05865
| 5.154701
| 3.380026
| 3.380026
| 2.642734
| 1.551955
| 1.551955
| 1.014211
| 1.014211
| 0.35739
| 0.35739
| 0
| 0
| -0.57
| 13.60964
| 5.43
| 1.767634
| 1.721545
| 35.219125
| 10.213055
| 6.103966
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 13.027704
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 57.53
| 12.073272
| 4.794537
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 9.449074
| 15.770833
| 0
| -1.185185
| 0
| -1.231481
| 1.196759
| 0
| 0.666667
| 6
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| -0.5482
| 19.3166
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O
|
611
| 12.642903
| 12.642903
| 0.018296
| -5.589364
| 0.038296
| 867.614
| 827.294
| 867.131253
| 310
| 0
| 0.480708
| -0.480685
| 0.480708
| 0.480685
| 1.054545
| 1.709091
| 2.345455
| 32.166581
| 9.868617
| 2.500442
| -2.295617
| 2.608999
| -2.461794
| 8.132767
| -0.143153
| 3.635977
| 1.502066
| 1,863.094521
| 41.517933
| 29.007011
| 32.506789
| 25.338461
| 15.62296
| 21.129746
| 12.29674
| 17.631823
| 7.470082
| 11.616114
| 4.507624
| 8.092767
| -2.97
| 207,597,120,180.303
| 46.412507
| 18.981964
| 13.584007
| 314.469163
| 55.997336
| 42.177792
| 17.692941
| 16.929636
| 0
| 29.437397
| 37.31649
| 28.64708
| 4.310631
| 0
| 25.609359
| 6.923737
| 30.678179
| 19.541084
| 90.385258
| 75.110659
| 0
| 30.152612
| 11.332897
| 57.8358
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 133.783201
| 55.492029
| 11.332897
| 33.419934
| 12.65464
| 0
| 11.163878
| 0
| 400.93
| 101.55746
| 62.659995
| 0
| 42.244929
| 0
| 28.983625
| 20.771212
| 0
| 0
| 34.419891
| 24.624552
| 61.874593
| 0.725811
| 97.776256
| 34.338577
| 4.187713
| -4.013628
| 0
| -7.125321
| 1.348945
| -16.446279
| 0.64
| 55
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 30
| 21
| 0
| 1
| 1
| 3
| -1.6146
| 183.8979
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C(=O)O)C(=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
|
612
| 10.139074
| 10.139074
| 0.268519
| -0.719907
| 0.498209
| 115.132
| 106.06
| 115.063329
| 46
| 0
| 0.320192
| -0.480081
| 0.480081
| 0.320192
| 1.75
| 2.5
| 2.75
| 16.367973
| 10.225316
| 2.195555
| -1.990335
| 2.028683
| -2.294649
| 5.731893
| -0.138517
| 2.115968
| 2.349937
| 96.601792
| 5.983128
| 4.554132
| 4.554132
| 3.80453
| 2.766883
| 2.766883
| 1.987176
| 1.987176
| 1.358409
| 1.358409
| 0.895327
| 0.895327
| -0.57
| 93.102593
| 5.56459
| 2.132
| 0.979577
| 47.698806
| 10.423316
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 0
| 0
| 9.901065
| 5.969305
| 0
| 5.316789
| 0
| 18.883484
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.66243
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 6.041841
| 0
| 19.3864
| 0
| 0
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.139074
| 11.207222
| 0
| -0.719907
| -0.268519
| 1.784028
| 0.858102
| 0
| 0.8
| 8
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 1
| 1
| 1
| -0.177
| 28.6605
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(NC1)C(=O)O
|
613
| 10.800602
| 10.800602
| 0.844427
| -4.774053
| 0.31166
| 230.109
| 219.021
| 230.019154
| 84
| 0
| 0.469508
| -0.393565
| 0.469508
| 0.393565
| 1.357143
| 1.857143
| 2.214286
| 31.204461
| 10.129891
| 2.256607
| -2.136349
| 2.349034
| -2.37816
| 7.458633
| -0.136571
| 2.099672
| 4.030539
| 233.886138
| 11.353371
| 6.976941
| 7.871368
| 6.275874
| 3.474383
| 5.00468
| 2.425086
| 3.664439
| 1.256389
| 1.721838
| 0.547512
| 0.842927
| -0.34
| 673.994828
| 13.66
| 5.51886
| 5.402931
| 78.994866
| 25.106405
| 18.814815
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 38.989738
| 13.605942
| 0
| 0
| 0
| 12.207933
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 56.311347
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 144.52
| 39.027639
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 25.106405
| 13.89547
| 0
| 27.175129
| 25.971974
| 0
| -1.129745
| 0
| -3.616277
| -1.883609
| -4.774053
| 0.8
| 14
| 5
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 9
| 6
| 0
| 0
| 0
| 0
| -2.6211
| 42.1025
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O
|
614
| 10.788908
| 10.788908
| 1.025258
| -4.860266
| 0.217781
| 290.161
| 275.041
| 290.040283
| 108
| 0
| 0.469171
| -0.388476
| 0.469171
| 0.388476
| 1.111111
| 1.611111
| 2
| 31.204462
| 10.00717
| 2.343733
| -2.249093
| 2.353927
| -2.489736
| 7.458291
| -0.14862
| 2.305174
| 4.401428
| 313.348056
| 14.508072
| 9.026068
| 9.920495
| 8.097241
| 4.657448
| 6.187745
| 3.40414
| 4.643493
| 1.966821
| 2.452241
| 0.970414
| 1.317338
| -0.42
| 4,312.979849
| 17.58
| 7.238221
| 5.956551
| 101.313218
| 35.31946
| 31.022748
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 49.202793
| 13.605942
| 0
| 0
| 0
| 24.415866
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 78.732335
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 184.98
| 51.235572
| 24.679168
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 19.999878
| 14.155573
| 0
| 27.427861
| 45.209285
| 0
| -1.190133
| 0
| -8.328198
| -2.108568
| -4.860266
| 0.857143
| 18
| 7
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 7
| 11
| 8
| 0
| 0
| 0
| 0
| -3.8993
| 54.1161
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O
|
615
| 9.645324
| 9.645324
| 0.50463
| -1.178241
| 0.39424
| 105.093
| 98.037
| 105.042593
| 42
| 0
| 0.322371
| -0.480021
| 0.480021
| 0.322371
| 1.857143
| 2.285714
| 2.285714
| 16.370563
| 10.349473
| 2.064689
| -1.959683
| 1.705001
| -2.328894
| 5.725956
| -0.138901
| 1.645711
| 3.343417
| 72.580271
| 5.861807
| 3.664483
| 3.664483
| 3.180739
| 1.774215
| 1.774215
| 1.127305
| 1.127305
| 0.513894
| 0.513894
| 0.078093
| 0.078093
| -0.61
| 27.977093
| 6.39
| 2.543994
| 2.132115
| 40.559016
| 15.946722
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 15.007592
| 5.969305
| 0
| 0
| 5.733667
| 6.041841
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.831083
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 83.55
| 18.618028
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 9.645324
| 15.896343
| 4.766204
| -1.178241
| -1.125
| 0
| -0.50463
| 0
| 0.666667
| 7
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 0
| -1.6094
| 22.697
| 1
| 1
| 1
| 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
|
C(C(C(=O)O)N)O
|
616
| 10.245792
| 10.245792
| 0.842959
| -4.784798
| 0.230354
| 262.151
| 247.031
| 262.045369
| 98
| 0
| 0.469171
| -0.393579
| 0.469171
| 0.393579
| 1
| 1.4375
| 1.8125
| 31.204461
| 10.042221
| 2.310109
| -2.248658
| 2.353756
| -2.467517
| 7.458288
| -0.122207
| 2.209757
| 4.171761
| 240.153709
| 12.930721
| 8.11782
| 9.012247
| 7.186558
| 4.219343
| 5.74964
| 3.084798
| 4.32415
| 1.73889
| 2.224311
| 0.835261
| 1.182186
| -0.09
| 1,712.561588
| 15.91
| 6.598175
| 5.8484
| 90.786754
| 35.31946
| 24.415866
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 44.408256
| 7.822697
| 0
| 0
| 0
| 24.415866
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 72.94909
| 9.088795
| 0
| 0
| 0
| 0
| 0
| 0
| 167.91
| 45.452327
| 9.671576
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 30.212933
| 14.123007
| 0
| 16.573069
| 44.766586
| 0
| 0
| 0
| -7.266108
| -1.772867
| -4.784798
| 1
| 16
| 7
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 10
| 7
| 0
| 0
| 0
| 0
| -3.4684
| 49.1091
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
|
617
| 10.341019
| 10.341019
| 0.701481
| -1.685185
| 0.34836
| 150.13
| 140.05
| 150.052823
| 60
| 0
| 0.188756
| -0.393565
| 0.393565
| 0.188756
| 1.3
| 1.8
| 2.1
| 16.361169
| 10.13
| 2.213824
| -2.114088
| 1.923252
| -2.373799
| 5.838221
| -0.136823
| 1.997119
| 3.80886
| 112.605938
| 8.146264
| 5.266017
| 5.266017
| 4.629428
| 2.736788
| 2.736788
| 1.819186
| 1.819186
| 1.037243
| 1.037243
| 0.407954
| 0.407954
| -0.49
| 139.798352
| 9.51
| 4.345142
| 2.402433
| 57.537477
| 20.42611
| 18.814815
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 25.220647
| 5.783245
| 0
| 0
| 0
| 12.207933
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 51.631051
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 97.99
| 31.204942
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 10.341019
| 33.615741
| 0
| -0.901343
| 0
| -3.185509
| -1.536574
| 0
| 0.8
| 10
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 5
| 4
| 0
| 0
| 0
| 0
| -2.7381
| 31.1922
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O
|
618
| 11.451039
| 11.451039
| 0.08182
| -5.227407
| 0.37181
| 411.204
| 396.084
| 411.0345
| 144
| 0
| 0.480704
| -0.390147
| 0.480704
| 0.390147
| 1.307692
| 2.038462
| 2.730769
| 31.270249
| 10.169913
| 2.391678
| -2.176206
| 2.572985
| -2.256278
| 7.602401
| -0.042306
| 3.070011
| 1.686753
| 900.143881
| 19.11252
| 12.891693
| 14.680547
| 12.056262
| 7.063324
| 10.089066
| 5.351745
| 8.181407
| 3.51298
| 5.664696
| 2.442287
| 4.041452
| -1.47
| 538,077.704296
| 19.295983
| 6.925011
| 4.257088
| 144.966706
| 30.257293
| 24.175888
| 11.46504
| 0
| 0
| 15.645394
| 9.090847
| 24.082032
| 4.310631
| 0
| 0
| 0
| 6.420822
| 19.038168
| 42.4881
| 32.627135
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 15.645394
| 58.120612
| 22.701338
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 212.37
| 40.68811
| 19.130036
| 0
| 12.238684
| 11.163878
| 0
| 17.22174
| 0
| 0
| 23.786314
| 20.257354
| 37.258105
| 0
| 38.277505
| 10.052374
| 6.411962
| 0.169429
| 0
| -0.158179
| -0.643654
| -10.256432
| 0.5
| 26
| 6
| 14
| 0
| 1
| 1
| 0
| 2
| 2
| 11
| 5
| 16
| 6
| 0
| 1
| 1
| 3
| -0.7168
| 83.1756
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O
|
619
| 10.706109
| 10.706109
| 0.198961
| -4.617566
| 0.518965
| 331.225
| 317.113
| 331.06817
| 120
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.454545
| 2.227273
| 2.954545
| 31.204462
| 10.169913
| 2.36841
| -2.155757
| 2.381909
| -2.254564
| 7.4583
| -0.042381
| 2.998634
| 1.784071
| 731.665451
| 15.905413
| 11.180769
| 12.075196
| 10.349155
| 6.315602
| 7.845899
| 4.80154
| 6.040893
| 3.308466
| 3.793887
| 2.287209
| 2.628325
| -1.62
| 109,899.953147
| 15.2824
| 5.539021
| 2.950298
| 123.509316
| 25.363881
| 24.175888
| 11.46504
| 0
| 0
| 7.822697
| 9.090847
| 19.516984
| 0
| 0
| 0
| 0
| 6.420822
| 19.038168
| 28.719009
| 24.804438
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 7.822697
| 53.227201
| 13.825658
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 165.84
| 32.865413
| 9.671576
| 0
| 12.238684
| 11.163878
| 0
| 12.65464
| 4.5671
| 0
| 19.475683
| 20.257354
| 22.215533
| 0
| 29.378484
| 9.932536
| 6.552746
| 0.225628
| 0
| 0.543099
| -0.424904
| -4.617566
| 0.5
| 22
| 5
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 12
| 4
| 0
| 1
| 1
| 3
| -0.8338
| 72.2653
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
|
620
| 11.763924
| 11.763924
| 0.000206
| -5.638866
| 0.251821
| 491.183
| 475.055
| 491.000831
| 168
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.133333
| 1.833333
| 2.5
| 31.29809
| 10.169913
| 2.42554
| -2.189853
| 2.659073
| -2.256481
| 7.661521
| -0.042297
| 3.135855
| 1.636512
| 1,072.088995
| 22.319626
| 14.602616
| 17.285898
| 13.763369
| 7.811047
| 12.332234
| 5.901951
| 10.321921
| 3.719343
| 7.521963
| 2.587586
| 5.617468
| -1.32
| 2,633,162.158395
| 23.345362
| 8.314509
| 5.675151
| 166.424095
| 35.150704
| 24.175888
| 11.46504
| 0
| 0
| 23.468091
| 9.090847
| 28.64708
| 8.621263
| 0
| 0
| 0
| 6.420822
| 19.038168
| 56.257192
| 40.449832
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.468091
| 63.014024
| 31.577018
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 258.9
| 48.510807
| 23.695084
| 0
| 12.238684
| 11.163878
| 0
| 17.22174
| 0
| 0
| 28.096945
| 25.150765
| 52.33212
| 0
| 47.428268
| 10.126918
| 6.306399
| 0.126393
| 0
| -0.643228
| -0.786599
| -16.473605
| 0.5
| 30
| 7
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 6
| 20
| 8
| 0
| 1
| 1
| 3
| -0.5998
| 94.0859
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
621
| 11.702046
| 11.702046
| 0.005077
| -5.24194
| 0.361364
| 387.178
| 372.058
| 387.023267
| 136
| 0
| 0.480704
| -0.390147
| 0.480704
| 0.390147
| 1.416667
| 2.083333
| 2.666667
| 31.270249
| 10.169748
| 2.389172
| -2.177195
| 2.572608
| -2.279573
| 7.602394
| -0.044909
| 2.746305
| 2.00046
| 747.334619
| 18.120956
| 11.905514
| 13.694368
| 10.966946
| 6.391254
| 9.416995
| 4.811034
| 7.640696
| 2.977431
| 5.129147
| 2.00655
| 3.605715
| -1.14
| 122,927.356103
| 19.188263
| 7.001129
| 5.178431
| 134.017755
| 30.257293
| 18.14973
| 0
| 0
| 0
| 21.335138
| 9.090847
| 13.924634
| 9.29461
| 0
| 0
| 6.066367
| 12.617665
| 12.710848
| 42.4881
| 21.463257
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 15.645394
| 48.152655
| 22.701338
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 203.66
| 46.377854
| 19.031161
| 0
| 12.238684
| 0
| 4.5671
| 12.263211
| 0
| 0
| 13.818357
| 25.150765
| 36.248471
| 0
| 41.317251
| 9.864402
| 4.639375
| 0.005077
| 1.344011
| -1.974002
| -0.705758
| -10.294383
| 0.555556
| 24
| 6
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 10
| 5
| 15
| 6
| 0
| 1
| 1
| 2
| -1.2998
| 76.3496
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
|
622
| 11.611963
| 11.611963
| 0.061276
| -4.640984
| 0.489914
| 307.199
| 293.087
| 307.056936
| 112
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.6
| 2.3
| 2.9
| 31.204462
| 10.169748
| 2.364632
| -2.15792
| 2.375352
| -2.27899
| 7.458296
| -0.044985
| 2.666826
| 2.063166
| 585.149062
| 14.913849
| 10.19459
| 11.089017
| 9.259839
| 5.643531
| 7.173828
| 4.260829
| 5.500181
| 2.772917
| 3.258338
| 1.851472
| 2.192588
| -1.29
| 24,961.493598
| 15.105589
| 5.602297
| 3.629203
| 112.560365
| 25.363881
| 18.14973
| 0
| 0
| 0
| 13.512441
| 9.090847
| 9.359585
| 4.983979
| 0
| 0
| 6.066367
| 12.617665
| 12.710848
| 28.719009
| 13.64056
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 7.822697
| 43.259244
| 13.825658
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 157.13
| 38.555156
| 14.466113
| 0
| 12.238684
| 0
| 4.5671
| 12.263211
| 0
| 0
| 9.507726
| 20.257354
| 21.345187
| 0
| 32.322074
| 9.744564
| 4.715054
| 0.061276
| 1.399417
| -1.320691
| -0.487008
| -4.640984
| 0.555556
| 20
| 5
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 11
| 4
| 0
| 1
| 1
| 2
| -1.4168
| 65.4393
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
|
623
| 11.766265
| 11.766265
| 0.037959
| -5.653399
| 0.246067
| 467.157
| 451.029
| 466.989597
| 160
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.214286
| 1.857143
| 2.428571
| 31.29809
| 10.169748
| 2.424397
| -2.190383
| 2.658874
| -2.27964
| 7.661511
| -0.0449
| 2.819008
| 1.980401
| 914.005662
| 21.328063
| 13.616437
| 16.299719
| 12.674052
| 7.138976
| 11.660163
| 5.361239
| 9.78121
| 3.183794
| 6.986414
| 2.151849
| 5.181731
| -0.99
| 604,522.162303
| 23.290514
| 8.399724
| 6.810728
| 155.475144
| 35.150704
| 18.14973
| 0
| 0
| 0
| 29.157835
| 9.090847
| 18.489682
| 13.605241
| 0
| 0
| 6.066367
| 12.617665
| 12.710848
| 56.257192
| 29.285954
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 23.468091
| 53.046067
| 31.577018
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 250.19
| 54.200551
| 28.489621
| 0
| 12.238684
| 0
| 4.5671
| 12.263211
| 0
| 0
| 18.128988
| 25.150765
| 51.22101
| 0
| 50.535318
| 9.938946
| 4.582785
| -0.037959
| 1.302113
| -2.42216
| -0.848704
| -16.521349
| 0.555556
| 28
| 7
| 16
| 0
| 1
| 1
| 0
| 1
| 1
| 12
| 6
| 19
| 8
| 0
| 1
| 1
| 2
| -1.1828
| 87.2599
| 0
| 1
| 1
| 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
|
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
624
| 10.009852
| 10.009852
| 0.668426
| -1.633241
| 0.319909
| 180.156
| 168.06
| 180.063388
| 72
| 0
| 0.305579
| -0.481158
| 0.481158
| 0.305579
| 1.166667
| 1.666667
| 2
| 16.384555
| 10.063966
| 2.251174
| -2.191701
| 2.030087
| -2.399901
| 5.669079
| -0.14328
| 2.000802
| 3.90791
| 146.973737
| 9.723615
| 6.290581
| 6.290581
| 5.48527
| 3.355272
| 3.355272
| 2.405725
| 2.405725
| 1.359268
| 1.359268
| 0.664085
| 0.664085
| -0.69
| 304.121978
| 11.31
| 5.044312
| 3.629072
| 68.696652
| 25.532637
| 12.207933
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 19.13167
| 30.327174
| 5.969305
| 0
| 0
| 0
| 24.732721
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.420723
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 118.22
| 37.308908
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.532637
| 0
| 0
| 10.009852
| 43.047943
| 0
| -1.285472
| 0
| -5.381296
| -0.724359
| 0
| 0.833333
| 12
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 6
| 5
| 0
| 0
| 0
| 0
| -2.4639
| 37.359
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CO)O)O)O)C(=O)O
|
625
| 10.651852
| 10.651852
| 0.785193
| -1.827685
| 0.353194
| 178.14
| 168.06
| 178.047738
| 70
| 0
| 0.310483
| -0.480906
| 0.480906
| 0.310483
| 1.25
| 1.75
| 2.083333
| 16.371496
| 10.084964
| 2.24278
| -2.119577
| 1.972857
| -2.367834
| 5.969
| -0.145035
| 2.000802
| 4.006027
| 176.877124
| 9.723615
| 6.174265
| 6.174265
| 5.48527
| 3.201844
| 3.201844
| 2.231587
| 2.231587
| 1.206862
| 1.206862
| 0.568042
| 0.568042
| -0.98
| 304.121978
| 11.02
| 4.809045
| 3.42242
| 68.063941
| 20.42611
| 18.628754
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 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
| 20.600871
| 33.897943
| 0
| -2.409037
| 0
| -4.304583
| -0.785193
| 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)CC(=O)O)O)O)O
|
626
| 12.414632
| 12.414632
| 0.046389
| -5.384346
| 0.078024
| 665.422
| 638.206
| 665.100414
| 240
| 0
| 0.480708
| -0.477476
| 0.480708
| 0.477476
| 0.977273
| 1.613636
| 2.272727
| 31.270372
| 10.123525
| 2.500003
| -2.20046
| 2.604285
| -2.457971
| 7.60754
| -0.765424
| 3.606233
| 1.157628
| 1,627.461428
| 31.973963
| 22.101444
| 23.890299
| 20.671142
| 12.535338
| 15.526228
| 9.630817
| 12.674635
| 6.708836
| 9.31046
| 4.556506
| 6.647376
| -3.01
| 4,391,373,025.084091
| 32.385361
| 12.410403
| 6.649831
| 245.408555
| 50.526854
| 47.927304
| 36.190595
| 0
| 6.227901
| 21.6147
| 13.614594
| 28.876569
| 8.877731
| 0
| 0
| 6.066367
| 6.066367
| 19.541084
| 76.643045
| 38.59644
| 0
| 19.519035
| 0
| 49.079601
| 18.947431
| 42.744513
| 0
| 0
| 10.300767
| 5.817863
| 0
| 15.645394
| 110.645363
| 31.961948
| 0
| 22.813791
| 37.181061
| 0
| 11.163878
| 0
| 312.47
| 83.908064
| 44.137567
| 0
| 22.545192
| 0
| 17.091263
| 29.223997
| 0
| 0
| 23.786314
| 24.837668
| 51.819051
| 0
| 43.052998
| 50.70499
| 5.939905
| -1.218623
| 2.629899
| -7.22212
| -1.829217
| -10.765771
| 0.47619
| 44
| 9
| 21
| 0
| 2
| 2
| 0
| 3
| 3
| 17
| 8
| 23
| 11
| 0
| 2
| 2
| 5
| -2.4166
| 137.8185
| 0
| 4
| 4
| 1
| 1
| 5
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O
|
627
| 12.262538
| 12.262538
| 0.064253
| -1.455696
| 0.147866
| 423.43
| 398.23
| 423.186632
| 164
| 0
| 0.334952
| -0.47925
| 0.47925
| 0.334952
| 1.433333
| 2.133333
| 2.733333
| 16.536339
| 10.058846
| 2.346615
| -2.306953
| 2.199894
| -2.509728
| 5.79819
| -0.158886
| 2.658115
| 2.013595
| 939.014858
| 22.421921
| 16.277705
| 16.277705
| 14.078295
| 9.063311
| 9.063311
| 6.840768
| 6.840768
| 4.48578
| 4.48578
| 2.782422
| 2.782422
| -3.45
| 2,526,158.105017
| 22.835111
| 9.844665
| 6.021882
| 170.358179
| 31.527424
| 0
| 18.291422
| 5.90718
| 5.559267
| 11.659049
| 24.549436
| 9.589074
| 0
| 0
| 6.07602
| 12.496842
| 38.318301
| 6.041841
| 19.432465
| 17.83604
| 5.409284
| 19.767777
| 11.467335
| 37.257192
| 13.592428
| 45.253336
| 0
| 0
| 28.033134
| 0
| 0
| 0
| 69.173631
| 14.325937
| 5.409284
| 19.069544
| 34.004325
| 0
| 0
| 0
| 209.62
| 47.541045
| 24.284676
| 0
| 12.380376
| 12.965578
| 10.633467
| 23.248794
| 7.047672
| 0
| 10.300767
| 21.613482
| 6.464013
| 0
| 50.469177
| 19.299916
| 9.897472
| -1.922929
| -0.388411
| 1.829146
| 0.392433
| 1.62585
| 0.470588
| 30
| 8
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 6
| 13
| 8
| 0
| 0
| 0
| 2
| -2.50763
| 105.6927
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=O)NC2=O)N)C(=N)N
|
628
| 10.891227
| 10.891227
| 0.5325
| -2.240347
| 0.375765
| 190.151
| 180.071
| 190.047738
| 74
| 0
| 0.335752
| -0.479102
| 0.479102
| 0.335752
| 1.461538
| 2
| 2.384615
| 16.411319
| 9.806025
| 2.478482
| -2.322795
| 2.261712
| -2.537023
| 5.918006
| -0.175919
| 1.99566
| 2.84976
| 249.367322
| 10.223615
| 6.674265
| 6.674265
| 5.865697
| 3.712777
| 3.712777
| 3.196136
| 3.196136
| 2.105943
| 2.105943
| 1.300086
| 1.300086
| -0.98
| 550.802038
| 10.103195
| 3.058412
| 1.691936
| 73.423052
| 20.42611
| 6.103966
| 11.384296
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 12.841643
| 6.103966
| 30.015184
| 11.75255
| 0
| 0
| 0
| 30.650627
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 49.987643
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 115.06
| 42.403177
| 14.695602
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 21.370154
| 35.835078
| -2.240347
| -2.42088
| 0
| -4.294005
| 0
| 0
| 0.714286
| 13
| 4
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 1
| 1
| 0
| 1
| 1
| -2.1132
| 38.8402
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(=O)CC1(C(=O)O)O)O)O
|
629
| 11.39042
| 11.39042
| 0.000531
| -0.664513
| 0.416272
| 299.499
| 262.203
| 299.282429
| 126
| 0
| 0.151376
| -0.394286
| 0.394286
| 0.151376
| 0.809524
| 1.190476
| 1.571429
| 16.253523
| 10.02806
| 2.101461
| -2.061849
| 2.125981
| -2.332571
| 5.832683
| -0.120714
| 2.503159
| 3.106159
| 231.258216
| 15.761302
| 14.116764
| 14.116764
| 10.218744
| 9.111269
| 9.111269
| 6.248021
| 6.248021
| 4.136989
| 4.136989
| 2.604211
| 2.604211
| -0.41
| 37,282.052065
| 20.59
| 15.969103
| 14.29728
| 131.238914
| 10.840195
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 83.973597
| 6.420822
| 6.420822
| 12.648723
| 9.901065
| 5.783245
| 0
| 0
| 5.733667
| 102.857081
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 23.538495
| 4.794537
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 63.32
| 6.041841
| 4.794537
| 0
| 12.390127
| 6.420822
| 12.841643
| 70.629038
| 0
| 0
| 6.923737
| 10.840195
| 0
| 0
| 11.39042
| 8.763201
| 5.464116
| 0.000531
| -0.664513
| 17.51035
| 2.035895
| 0
| 0.944444
| 21
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 3
| 16
| 0
| 0
| 0
| 0
| 4.3564
| 90.3802
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)C(CO)N
|
630
| 10.422491
| 10.422491
| 0.019769
| -1.110231
| 0.618599
| 171.152
| 162.08
| 171.053158
| 66
| 0
| 0.349287
| -0.479656
| 0.479656
| 0.349287
| 1.416667
| 2.083333
| 2.583333
| 16.372004
| 10.03197
| 2.233549
| -2.13547
| 2.130984
| -2.269152
| 6.354966
| -0.138209
| 2.043774
| 2.761951
| 245.790931
| 9.137828
| 6.356808
| 6.356808
| 5.609061
| 3.637744
| 3.637744
| 2.62721
| 2.62721
| 1.734744
| 1.734744
| 1.120915
| 1.120915
| -1.39
| 472.111687
| 8.704251
| 3.337561
| 1.807312
| 68.729907
| 10.213055
| 11.753526
| 0
| 0
| 0
| 11.938611
| 4.992405
| 9.589074
| 0
| 0
| 0
| 19.262465
| 0
| 0
| 19.802129
| 17.650296
| 0
| 0
| 4.992405
| 25.304306
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.905191
| 9.589074
| 0
| 19.262465
| 4.992405
| 0
| 0
| 0
| 86.96
| 17.980451
| 9.589074
| 0
| 5.711685
| 19.262465
| 0
| 0
| 0
| 0
| 4.992405
| 10.213055
| 0
| 0
| 24.419659
| 17.051869
| -0.019769
| -2.157963
| -0.85662
| 1.396157
| 0
| 0
| 0.571429
| 12
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 1
| 0.1491
| 40.3456
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 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
| 0
| 0
| 0
| 0
| 0
|
C1CC(N=C(C1)C(=O)O)C(=O)O
|
631
| 12.797373
| 12.797373
| 0.024692
| -0.069268
| 0.1064
| 703.108
| 632.548
| 702.537581
| 282
| 0
| 0.189706
| -0.289251
| 0.289251
| 0.189706
| 0.423077
| 0.730769
| 1.076923
| 16.143647
| 9.876082
| 2.235842
| -2.135179
| 2.241953
| -2.160075
| 6.24092
| 0.098252
| 3.087653
| 1.59915
| 1,600.294998
| 38.304543
| 34.428652
| 34.428652
| 24.849152
| 19.966763
| 19.966763
| 15.518197
| 15.518197
| 9.984671
| 9.984671
| 6.386698
| 6.386698
| -3.78
| 91,738,158,013.81989
| 44.380884
| 25.239275
| 19.167674
| 318.599642
| 0
| 0
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 117.458465
| 164.701979
| 16.700008
| 0
| 9.589074
| 11.56649
| 0
| 0
| 0
| 158.625959
| 0
| 140.234493
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 0
| 0
| 179.341936
| 129.10759
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 11.56649
| 23.120829
| 77.049859
| 63.5025
| 18.199101
| 6.066367
| 110.921796
| 0
| 0
| 0
| 25.212558
| 0
| 13.249805
| -0.093961
| 7.102047
| 36.616132
| 20.080085
| 0
| 0.48
| 52
| 0
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 23
| 0
| 0
| 0
| 2
| 15.4338
| 228.171
| 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
| 18
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
|
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C)C)C)C)C)C)C)C
|
632
| 10.336982
| 10.336982
| 0.05919
| -4.596148
| 0.42502
| 214.11
| 203.022
| 214.024239
| 78
| 0
| 0.471423
| -0.393568
| 0.471423
| 0.393568
| 1.538462
| 2.153846
| 2.538462
| 31.204462
| 10.182675
| 2.369066
| -2.122104
| 2.403007
| -2.240852
| 7.458466
| -0.101949
| 2.264608
| 2.445736
| 212.928441
| 10.060478
| 6.607077
| 7.501504
| 5.920834
| 3.60476
| 5.135057
| 2.685703
| 3.877676
| 1.624502
| 2.134267
| 1.075903
| 1.517967
| -0.01
| 652.207212
| 11.066982
| 4.015731
| 3.318182
| 74.146824
| 24.736741
| 6.103966
| 6.290027
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 6.420822
| 12.710848
| 33.825536
| 7.822697
| 0
| 0
| 0
| 24.918781
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 45.104719
| 13.825658
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 116.45
| 32.927539
| 4.565048
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 24.736741
| 19.295848
| 0
| 16.776081
| 17.756164
| 0
| 0
| 0
| -3.01189
| -0.414499
| -4.596148
| 1
| 13
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 4
| 8
| 3
| 0
| 1
| 1
| 1
| -1.4361
| 39.4997
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1OP(=O)(O)O)CO)O
|
633
| 10.248693
| 10.248693
| 0.023001
| -4.537174
| 0.42502
| 214.11
| 203.022
| 214.024239
| 78
| 0
| 0.469171
| -0.390125
| 0.469171
| 0.390125
| 1.461538
| 2.076923
| 2.461538
| 31.204461
| 10.182622
| 2.338875
| -2.132986
| 2.36396
| -2.254972
| 7.458288
| -0.106226
| 2.240697
| 2.337843
| 212.928441
| 10.060478
| 6.607077
| 7.501504
| 5.882829
| 3.599704
| 5.130001
| 2.718578
| 3.95793
| 1.611138
| 2.096558
| 1.027298
| 1.368414
| -0.01
| 627.395071
| 11.066982
| 4.015731
| 3.697327
| 74.146824
| 24.736741
| 6.103966
| 6.290027
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 6.420822
| 12.710848
| 33.825536
| 7.822697
| 0
| 0
| 0
| 24.918781
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 45.104719
| 13.825658
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 116.45
| 32.927539
| 4.565048
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 24.736741
| 19.057397
| 0
| 16.638687
| 18.00584
| 0
| 0
| 0
| -2.917234
| -0.44196
| -4.537174
| 1
| 13
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 4
| 8
| 3
| 0
| 1
| 1
| 1
| -1.4361
| 39.4997
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1O)COP(=O)(O)O)O
|
634
| 9.708654
| 9.708654
| 0.220814
| -0.697561
| 0.628993
| 251.246
| 238.142
| 251.101839
| 96
| 0
| 0.167055
| -0.393569
| 0.393569
| 0.167055
| 1.444444
| 2.277778
| 3
| 16.542146
| 10.170038
| 2.347891
| -2.12901
| 2.30453
| -2.239283
| 5.806261
| -0.043176
| 2.928893
| 1.98535
| 571.638535
| 12.698306
| 9.469845
| 9.469845
| 8.702709
| 5.578006
| 5.578006
| 4.197771
| 4.197771
| 3.081434
| 3.081434
| 2.131002
| 2.131002
| -1.77
| 23,375.497973
| 11.327785
| 4.159244
| 1.618408
| 102.051926
| 20.683585
| 24.175888
| 11.46504
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 0
| 6.420822
| 19.038168
| 14.949918
| 16.981741
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 48.546905
| 4.736863
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 119.31
| 18.435834
| 5.106527
| 0
| 6.606882
| 23.402562
| 0
| 6.32732
| 10.89442
| 0
| 14.951936
| 15.577058
| 7.223704
| 0
| 12.089184
| 18.762274
| 6.748627
| 0.301855
| 0
| 1.59517
| -0.220814
| 0
| 0.5
| 18
| 4
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 3
| 8
| 2
| 0
| 1
| 1
| 3
| -0.9508
| 61.355
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
|
635
| 11.476426
| 11.476426
| 0.137503
| -0.778284
| 0.564767
| 227.22
| 214.116
| 227.090606
| 88
| 0
| 0.35112
| -0.393569
| 0.393569
| 0.35112
| 1.6875
| 2.4375
| 3
| 16.542626
| 10.169873
| 2.343102
| -2.133863
| 2.265805
| -2.274689
| 5.230836
| -0.045813
| 2.590761
| 2.232656
| 433.007429
| 11.706742
| 8.483666
| 8.483666
| 7.613392
| 4.905935
| 4.905935
| 3.65706
| 3.65706
| 2.545885
| 2.545885
| 1.695265
| 1.695265
| -1.44
| 5,282.560742
| 11.057618
| 4.203013
| 1.920863
| 91.102976
| 20.683585
| 18.14973
| 0
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 0
| 0
| 6.066367
| 12.617665
| 12.710848
| 14.949918
| 5.817863
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 38.578948
| 4.736863
| 0
| 12.648723
| 17.057748
| 0
| 0
| 0
| 110.6
| 24.125577
| 9.901065
| 0
| 18.845566
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 15.577058
| 6.557018
| 0
| 15.031532
| 18.427211
| 4.820629
| 0.137503
| 1.475608
| -0.333249
| -0.282918
| 0
| 0.555556
| 16
| 4
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 7
| 2
| 0
| 1
| 1
| 2
| -1.5338
| 54.529
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
|
636
| 11.595448
| 11.595448
| 0.017126
| -0.765411
| 0.510373
| 267.245
| 254.141
| 267.096754
| 102
| 0
| 0.302124
| -0.393569
| 0.393569
| 0.302124
| 1.631579
| 2.421053
| 3.105263
| 16.542181
| 10.170104
| 2.348107
| -2.133304
| 2.295529
| -2.23951
| 5.700803
| -0.043173
| 2.91893
| 2.048341
| 665.474031
| 13.56855
| 9.853529
| 9.853529
| 9.096555
| 5.765733
| 5.765733
| 4.391058
| 4.391058
| 3.159148
| 3.159148
| 2.221536
| 2.221536
| -1.97
| 32,508.123984
| 12.083816
| 4.296921
| 1.874329
| 106.213448
| 25.667564
| 17.979045
| 5.516701
| 5.948339
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 0
| 0
| 0
| 6.420822
| 19.038168
| 14.949918
| 17.112217
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 0
| 48.546905
| 4.736863
| 0
| 12.648723
| 11.121857
| 0
| 11.163878
| 0
| 139.28
| 23.995101
| 9.901065
| 0
| 18.071922
| 12.067999
| 0
| 6.32732
| 4.5671
| 0
| 14.951936
| 15.577058
| 7.057923
| 0
| 21.847383
| 18.767269
| 5.503769
| -0.017126
| 0
| -0.219249
| -0.273303
| 0
| 0.5
| 19
| 5
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 4
| 9
| 2
| 0
| 1
| 1
| 3
| -1.6575
| 64.1807
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O
|
637
| 11.454615
| 11.454615
| 0.225035
| -0.730547
| 0.615824
| 252.23
| 240.134
| 252.085855
| 96
| 0
| 0.300316
| -0.393569
| 0.393569
| 0.300316
| 1.555556
| 2.388889
| 3.111111
| 16.54217
| 10.170141
| 2.346936
| -2.13047
| 2.293205
| -2.239386
| 5.683361
| -0.043178
| 2.928893
| 2.01131
| 621.610359
| 12.698306
| 9.353529
| 9.353529
| 8.702709
| 5.550325
| 5.550325
| 4.171551
| 4.171551
| 3.073752
| 3.073752
| 2.142256
| 2.142256
| -1.77
| 23,375.497973
| 11.327785
| 4.159244
| 1.618408
| 100.873558
| 19.933896
| 17.979045
| 5.516701
| 0
| 0
| 5.559267
| 9.361637
| 4.983979
| 4.983979
| 0
| 0
| 0
| 6.420822
| 25.365489
| 14.949918
| 11.163878
| 0
| 19.519035
| 0
| 24.856656
| 6.606882
| 23.008444
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 48.546905
| 4.736863
| 0
| 12.648723
| 17.449177
| 0
| 11.163878
| 0
| 113.26
| 23.995101
| 9.901065
| 0
| 12.123583
| 12.067999
| 0
| 12.65464
| 4.5671
| 0
| 14.951936
| 9.84339
| 7.118035
| 0
| 21.832106
| 18.713254
| 0.299613
| 0
| 0
| 1.28464
| -0.247647
| 0
| 0.5
| 18
| 3
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 3
| 8
| 2
| 0
| 1
| 1
| 3
| -1.2397
| 59.7683
| 0
| 2
| 2
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O
|
638
| 11.411982
| 11.411982
| 0.205533
| -0.81127
| 0.552383
| 228.204
| 216.108
| 228.074621
| 88
| 0
| 0.329943
| -0.393569
| 0.393569
| 0.329943
| 1.5625
| 2.3125
| 2.875
| 16.542663
| 10.170017
| 2.342117
| -2.131019
| 2.262726
| -2.312935
| 4.876115
| -0.045876
| 2.590761
| 2.265898
| 479.277956
| 11.706742
| 8.367351
| 8.367351
| 7.613392
| 4.874171
| 4.874171
| 3.63222
| 3.63222
| 2.545518
| 2.545518
| 1.704298
| 1.704298
| -1.44
| 5,282.560742
| 11.057618
| 4.203013
| 1.920863
| 89.924607
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 0
| 18.684032
| 12.710848
| 14.949918
| 0
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 38.578948
| 4.736863
| 0
| 12.648723
| 21.852285
| 0
| 0
| 0
| 104.55
| 29.684844
| 14.695602
| 0
| 13.027704
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 9.84339
| 6.451349
| 0
| 24.346166
| 18.37819
| -1.081673
| 0
| 1.197831
| -0.648779
| -0.309751
| 0
| 0.555556
| 16
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 7
| 2
| 0
| 1
| 1
| 2
| -1.8227
| 52.9423
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
|
639
| 10.450075
| 10.450075
| 0.706656
| -4.671928
| 0.406245
| 214.11
| 203.022
| 214.024239
| 78
| 0
| 0.469171
| -0.387504
| 0.469171
| 0.387504
| 1.461538
| 1.923077
| 2.230769
| 31.204461
| 10.141523
| 2.240738
| -2.145679
| 2.352423
| -2.35018
| 7.45829
| -0.131597
| 1.967414
| 3.947662
| 220.922791
| 10.646264
| 6.82262
| 7.717047
| 5.737869
| 3.304602
| 4.834899
| 2.409178
| 3.648531
| 1.194446
| 1.679866
| 0.535536
| 0.88246
| -0.3
| 369.873892
| 12.7
| 4.803087
| 5.865273
| 74.200632
| 19.999878
| 12.207933
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 6.923737
| 0
| 6.606882
| 33.883211
| 13.605942
| 0
| 0
| 0
| 19.13167
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 44.597938
| 13.883333
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 124.29
| 32.420757
| 9.359585
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 4.523747
| 19.999878
| 13.989553
| 0
| 26.846344
| 17.771567
| 0
| -0.706656
| 0
| -3.322523
| 0.232532
| -4.671928
| 0.8
| 13
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 8
| 5
| 0
| 0
| 0
| 0
| -1.5935
| 40.6907
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(C(COP(=O)(O)O)O)O
|
640
| 12.405338
| 12.405338
| 0.054042
| -5.347226
| 0.069561
| 687.562
| 652.282
| 687.148878
| 248
| 0
| 0.480708
| -0.387419
| 0.480708
| 0.387419
| 1.136364
| 1.818182
| 2.5
| 32.116872
| 9.868618
| 2.464022
| -2.295266
| 2.60677
| -2.461693
| 7.797838
| -0.136558
| 3.497763
| 1.504533
| 1,415.486895
| 32.871668
| 23.493992
| 26.177274
| 20.4768
| 12.917182
| 16.540527
| 10.222914
| 13.713946
| 6.280287
| 9.085546
| 3.859492
| 6.222737
| -2.26
| 2,011,762,447.646328
| 36.210701
| 14.887348
| 9.379823
| 255.466683
| 46.210513
| 36.259886
| 17.692941
| 11.814359
| 0
| 15.645394
| 23.203668
| 24.082032
| 16.939421
| 0
| 13.847474
| 0
| 30.678179
| 19.541084
| 61.920565
| 57.070284
| 0
| 30.152612
| 5.41499
| 50.912063
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 28.274183
| 112.911796
| 36.81416
| 5.41499
| 26.496197
| 12.65464
| 0
| 11.163878
| 0
| 300.03
| 70.825095
| 43.825576
| 0
| 35.854498
| 12.29761
| 6.32732
| 24.741894
| 0
| 0
| 42.524933
| 19.518025
| 45.314375
| 3.95551
| 55.729257
| 36.158113
| 4.600365
| -0.760343
| 0
| -5.393932
| 1.156454
| -10.676465
| 0.666667
| 44
| 9
| 20
| 0
| 1
| 1
| 0
| 2
| 2
| 17
| 9
| 23
| 16
| 0
| 1
| 1
| 3
| -1.7823
| 152.5758
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C(C(=O)NCCC(=O)NCCS)O
|
641
| 10.942126
| 10.942126
| 0.099041
| -0.736848
| 0.579035
| 214.265
| 196.121
| 214.131742
| 86
| 0
| 0.314858
| -0.48123
| 0.48123
| 0.314858
| 1.333333
| 2.066667
| 2.6
| 16.365163
| 10.03267
| 2.26221
| -2.126717
| 2.108979
| -2.300821
| 5.766934
| -0.136654
| 2.439482
| 2.048978
| 242.822
| 11.259149
| 8.953945
| 8.953945
| 7.092224
| 5.381691
| 5.381691
| 4.006041
| 4.006041
| 2.684579
| 2.684579
| 1.781848
| 1.781848
| -1.26
| 2,251.641971
| 11.81278
| 5.57954
| 4.184454
| 89.234901
| 15.740105
| 0
| 0
| 0
| 0
| 12.00042
| 4.794537
| 4.794537
| 0
| 0
| 12.841643
| 19.76538
| 12.462662
| 6.041841
| 14.695602
| 12.00042
| 0
| 10.633577
| 0
| 51.111527
| 0
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 29.190629
| 4.794537
| 0
| 39.027845
| 0
| 0
| 0
| 0
| 78.43
| 5.969305
| 9.589074
| 0
| 24.535618
| 0
| 25.683286
| 0
| 0
| 6.923737
| 10.633577
| 5.106527
| 0
| 0
| 21.188844
| 14.052834
| 0
| -0.736848
| 0.275313
| 3.747819
| 1.972039
| 0
| 0.8
| 15
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 3
| 5
| 6
| 0
| 1
| 1
| 1
| 1.0914
| 55.6382
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 1
|
CC1C(NC(=O)N1)CCCCCC(=O)O
|
642
| 11.74975
| 11.74975
| 0.001166
| -5.257614
| 0.290762
| 427.203
| 412.083
| 427.029415
| 150
| 0
| 0.480704
| -0.390147
| 0.480704
| 0.390147
| 1.407407
| 2.111111
| 2.777778
| 31.27025
| 10.169979
| 2.391822
| -2.1772
| 2.572926
| -2.256451
| 7.602402
| -0.042303
| 3.060024
| 1.728208
| 999.90879
| 19.982763
| 13.275377
| 15.064231
| 12.450109
| 7.251051
| 10.276793
| 5.545033
| 8.374694
| 3.590694
| 5.74241
| 2.532821
| 4.131986
| -1.67
| 748,399.179036
| 20.074288
| 7.05333
| 4.604442
| 149.128228
| 35.241271
| 17.979045
| 5.516701
| 5.948339
| 0
| 21.204661
| 13.885384
| 14.114075
| 9.29461
| 0
| 0
| 0
| 6.420822
| 19.038168
| 42.4881
| 32.757611
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 15.645394
| 58.120612
| 22.701338
| 0
| 12.648723
| 11.121857
| 0
| 11.163878
| 0
| 232.34
| 46.247377
| 23.924573
| 0
| 23.533039
| 0
| 0
| 10.89442
| 0
| 0
| 23.786314
| 20.257354
| 37.065901
| 0
| 48.15578
| 10.055441
| 5.034678
| -0.149553
| 0
| -1.860001
| -0.696142
| -10.328326
| 0.5
| 27
| 7
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 11
| 6
| 17
| 6
| 0
| 1
| 1
| 3
| -1.4235
| 86.0013
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
|
643
| 11.685531
| 11.685531
| 0.062229
| -4.659254
| 0.405643
| 347.224
| 333.112
| 347.063084
| 126
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.565217
| 2.304348
| 3
| 31.204462
| 10.169979
| 2.36858
| -2.157791
| 2.380438
| -2.254742
| 7.458301
| -0.042378
| 2.988566
| 1.836423
| 828.604428
| 16.775656
| 11.564453
| 12.45888
| 10.743002
| 6.503328
| 8.033625
| 4.994827
| 6.23418
| 3.38618
| 3.871601
| 2.377743
| 2.718859
| -1.82
| 152,841.259746
| 16.052453
| 5.671282
| 3.267507
| 127.670838
| 30.34786
| 17.979045
| 5.516701
| 5.948339
| 0
| 13.381964
| 13.885384
| 9.549027
| 4.983979
| 0
| 0
| 0
| 6.420822
| 19.038168
| 28.719009
| 24.934914
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 7.822697
| 53.227201
| 13.825658
| 0
| 12.648723
| 11.121857
| 0
| 11.163878
| 0
| 185.81
| 38.42468
| 14.466113
| 0
| 23.533039
| 0
| 0
| 10.89442
| 0
| 0
| 19.475683
| 20.257354
| 22.034435
| 0
| 39.207214
| 9.935603
| 5.231661
| -0.093353
| 0
| -1.206691
| -0.477392
| -4.659254
| 0.5
| 23
| 6
| 12
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 5
| 13
| 4
| 0
| 1
| 1
| 3
| -1.5405
| 75.091
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O
|
644
| 11.797848
| 11.797848
| 0.051849
| -5.669072
| 0.204247
| 507.182
| 491.054
| 506.995745
| 174
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.225806
| 1.903226
| 2.548387
| 31.29809
| 10.169979
| 2.425647
| -2.190413
| 2.659045
| -2.256653
| 7.661522
| -0.042293
| 3.125953
| 1.669212
| 1,174.375719
| 23.18987
| 14.986301
| 17.669582
| 14.157216
| 7.998773
| 12.51996
| 6.095238
| 10.515208
| 3.797057
| 7.599677
| 2.67812
| 5.708002
| -1.52
| 3,662,750.937132
| 24.128927
| 8.43985
| 6.04425
| 170.585617
| 40.134683
| 17.979045
| 5.516701
| 5.948339
| 0
| 29.027358
| 13.885384
| 18.679123
| 13.605241
| 0
| 0
| 0
| 6.420822
| 19.038168
| 56.257192
| 40.580309
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 23.468091
| 63.014024
| 31.577018
| 0
| 12.648723
| 11.121857
| 0
| 11.163878
| 0
| 278.87
| 54.070074
| 28.489621
| 0
| 23.533039
| 0
| 0
| 10.89442
| 0
| 0
| 28.096945
| 25.150765
| 52.131536
| 0
| 57.34394
| 10.129985
| 4.886079
| -0.192589
| 0
| -2.30816
| -0.839088
| -16.56837
| 0.5
| 31
| 8
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 7
| 21
| 8
| 0
| 1
| 1
| 3
| -1.3065
| 96.9116
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
645
| 10.800633
| 10.800633
| 0.253858
| -5.009954
| 0.492503
| 246.092
| 233.996
| 246.005826
| 84
| 0
| 0.480916
| -0.302318
| 0.480916
| 0.302318
| 1.285714
| 1.785714
| 2.142857
| 31.270247
| 10.330532
| 2.312188
| -2.103373
| 2.569074
| -1.93649
| 7.602393
| 0.190737
| 1.777958
| 4.165368
| 299.202015
| 11.405777
| 7.653518
| 9.442373
| 6.123609
| 3.498469
| 6.524211
| 2.618023
| 5.447685
| 0.938806
| 3.090522
| 0.456108
| 1.982884
| -0
| 433.821769
| 14
| 5.185596
| 8.591716
| 81.21843
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 0
| 11.649125
| 13.847474
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 0
| 13.847474
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 0
| 13.847474
| 11.649125
| 0
| 0
| 0
| 113.29
| 15.645394
| 9.130097
| 0
| 6.606882
| 0
| 5.573105
| 6.07602
| 13.847474
| 0
| 8.834379
| 14.680235
| 28.758975
| 0
| 25.198668
| 0
| 0.834426
| 0
| 0
| 1.464192
| 3.209434
| -9.687917
| 0.6
| 14
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 5
| 0
| 0
| 0
| 0
| 1.1789
| 48.3374
| 0
| 0
| 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
| 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)C
|
646
| 10.553056
| 10.553056
| 0.207269
| -1.200741
| 0.440162
| 158.113
| 152.065
| 158.032757
| 60
| 0
| 0.326298
| -0.479706
| 0.479706
| 0.326298
| 1.545455
| 2.181818
| 2.636364
| 16.368667
| 10.15465
| 2.280786
| -2.182651
| 1.965268
| -2.545814
| 6.006098
| -0.14134
| 1.846047
| 2.634415
| 208.522307
| 8.430721
| 5.456416
| 5.456416
| 5.092224
| 2.925131
| 2.925131
| 2.116586
| 2.116586
| 1.245891
| 1.245891
| 0.757462
| 0.757462
| -1.59
| 243.678177
| 7.51627
| 2.567881
| 1.664118
| 61.571713
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 12.00042
| 10.111326
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 19.490139
| 17.9076
| 0
| 10.633577
| 0
| 12.462662
| 0
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 29.055968
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 95.5
| 23.94944
| 14.383612
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 5.316789
| 5.316789
| 5.106527
| 0
| 0
| 31.285741
| 12.366667
| 0
| -1.76912
| -1.842685
| -0.207269
| 0
| 0
| 0.4
| 11
| 3
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 6
| 1
| 0
| 1
| 1
| 1
| -1.3309
| 32.7152
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
C1C(NC(=O)NC1=O)C(=O)O
|
647
| 10.301528
| 10.301528
| 0.200231
| -0.387731
| 0.43353
| 114.104
| 108.056
| 114.042927
| 44
| 0
| 0.320947
| -0.33728
| 0.33728
| 0.320947
| 1.375
| 2.125
| 2.5
| 16.179619
| 10.346967
| 2.11188
| -2.099091
| 1.822128
| -2.457179
| 5.959865
| -0.119985
| 1.642371
| 2.451593
| 118
| 5.983128
| 4.23071
| 4.23071
| 3.787694
| 2.365355
| 2.365355
| 1.554077
| 1.554077
| 0.89057
| 0.89057
| 0.522884
| 0.522884
| -1.06
| 64.052487
| 5.084092
| 1.813699
| 0.959499
| 46.251015
| 5.316789
| 0
| 0
| 5.90718
| 0
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 0
| 0
| 12.965578
| 0
| 9.589074
| 11.938294
| 0
| 10.633577
| 0
| 6.420822
| 6.544756
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 18.483051
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 58.2
| 0
| 9.589074
| 0
| 11.938294
| 12.965578
| 0
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 20.531944
| 4.531806
| 0
| -0.200231
| -0.387731
| 0.394583
| 0.462963
| 0
| 0.5
| 8
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 1
| 1
| 1
| -0.7841
| 26.1584
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
C1CNC(=O)NC1=O
|
648
| 9.793981
| 9.793981
| 0.37963
| -0.37963
| 0.425942
| 86.09
| 80.042
| 86.036779
| 34
| 0
| 0.194514
| -0.291234
| 0.291234
| 0.194514
| 1
| 1.166667
| 1.166667
| 16.171947
| 10.32926
| 1.938059
| -1.729205
| 1.660594
| -2.010291
| 6.346873
| -0.133537
| 1.360964
| 3.567703
| 71.548875
| 5.154701
| 3.816497
| 3.816497
| 2.642734
| 1.658248
| 1.658248
| 1.112372
| 1.112372
| 0.495791
| 0.495791
| 0
| 0
| -0.66
| 13.60964
| 5.34
| 1.697853
| 1.639401
| 36.157122
| 0
| 0
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 9.589074
| 11.56649
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 9.589074
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 11.56649
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 0
| 19.587963
| 0
| 0
| -0.759259
| 0
| 0
| 2.50463
| 0
| 0.5
| 6
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0.1644
| 21.362
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(=O)C
|
649
| 11.422057
| 11.422057
| 0.087679
| -4.757027
| 0.246209
| 353.228
| 337.1
| 353.073649
| 130
| 0
| 0.469171
| -0.39123
| 0.469171
| 0.39123
| 1.347826
| 2
| 2.608696
| 31.204462
| 10.128535
| 2.435646
| -2.18107
| 2.368153
| -2.370293
| 7.458301
| -0.015128
| 2.691287
| 2.097304
| 676.395383
| 17.361443
| 11.487483
| 12.38191
| 10.581206
| 6.217237
| 7.747534
| 4.722872
| 5.962225
| 3.030801
| 3.516222
| 1.932156
| 2.273272
| -1.73
| 87,224.600621
| 17.621162
| 6.408981
| 4.172224
| 128.03438
| 46.504843
| 29.817148
| 6.227901
| 5.948339
| 5.559267
| 7.822697
| 9.318284
| 4.565048
| 4.983979
| 0
| 0
| 0
| 0
| 6.606882
| 33.825536
| 25.276285
| 0
| 9.967957
| 0
| 24.5398
| 23.391006
| 10.353804
| 0
| 0
| 22.34339
| 17.453588
| 0
| 7.822697
| 61.114517
| 13.825658
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 226.27
| 44.528646
| 19.57264
| 0
| 17.453588
| 0
| 0
| 0
| 0
| 0
| 19.808493
| 25.991021
| 20.072679
| 0
| 34.480403
| 22.190074
| 9.747032
| -0.322755
| 0
| -5.443315
| -0.661537
| -4.757027
| 0.555556
| 23
| 10
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 10
| 8
| 14
| 5
| 0
| 1
| 1
| 2
| -3.0978
| 75.9759
| 0
| 2
| 2
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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)N=C(N2)N)N)O)O)OP(=O)(O)O
|
650
| 10.159866
| 10.159866
| 0.027291
| -0.725471
| 0.512836
| 188.271
| 168.111
| 188.152478
| 78
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.307692
| 1.923077
| 2.384615
| 16.365127
| 10.033029
| 2.063261
| -2.140891
| 2.054268
| -2.381981
| 5.66016
| -0.136652
| 2.022803
| 3.20655
| 148.550128
| 10.267585
| 8.200397
| 8.200397
| 6.036581
| 4.766883
| 4.766883
| 3.516045
| 3.516045
| 2.103446
| 2.103446
| 1.095934
| 1.095934
| -0.61
| 519.860388
| 12.39
| 6.85794
| 7.741185
| 79.294325
| 16.573862
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.841643
| 19.76538
| 18.504503
| 0
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 51.111527
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.159514
| 4.794537
| 0
| 39.027845
| 0
| 0
| 0
| 0
| 89.34
| 5.969305
| 4.794537
| 0
| 18.504503
| 0
| 25.683286
| 0
| 0
| 6.923737
| 0
| 16.573862
| 0
| 0
| 10.159866
| 8.36553
| 11.296955
| -0.725471
| 0.073428
| 3.772237
| 1.890789
| 0
| 0.888889
| 13
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 7
| 0
| 0
| 0
| 0
| 0.696
| 52.3456
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C(CCCCCC(=O)O)N)N
|
651
| 12.605549
| 12.605549
| 0.114277
| -0.587353
| 0.583574
| 336.299
| 324.203
| 336.063388
| 124
| 0
| 0.289451
| -0.480389
| 0.480389
| 0.289451
| 0.68
| 1.08
| 1.52
| 16.475641
| 10.035123
| 2.199856
| -2.06865
| 2.263373
| -2.152964
| 5.787663
| 0.32682
| 2.607357
| 1.946015
| 1,135.068442
| 17.551677
| 12.853329
| 12.853329
| 12.058551
| 7.533766
| 7.533766
| 5.59888
| 5.59888
| 4.094682
| 4.094682
| 2.825881
| 2.825881
| -3.54
| 639,441.220065
| 15.015095
| 5.521483
| 2.35079
| 139.737914
| 19.047357
| 11.16604
| 10.857581
| 0
| 11.892616
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 24.265468
| 6.420822
| 21.899351
| 19.047357
| 21.938489
| 0
| 0
| 0
| 6.420822
| 0
| 80.104495
| 0
| 11.892616
| 10.857581
| 0
| 11.892616
| 0
| 10.213055
| 6.420822
| 0
| 11.126903
| 66.954313
| 0
| 21.938489
| 0
| 100.88
| 22.750196
| 19.802129
| 0
| 39.486213
| 0
| 0
| 0
| 48.530937
| 0
| 0
| 8.834302
| 10.508636
| 0
| 25.211098
| 20.68508
| -0.682579
| -1.174706
| 12.926676
| -0.307538
| 0
| 0
| 0.052632
| 25
| 2
| 6
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 2
| 6
| 2
| 0
| 0
| 0
| 4
| 2.9014
| 91.1036
| 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
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=O)O
|
652
| 10.525
| 10.525
| 0.188272
| -3.692515
| 0.617025
| 154.102
| 143.014
| 154.039495
| 56
| 0
| 0.471657
| -0.302496
| 0.471657
| 0.302496
| 1.333333
| 1.666667
| 1.888889
| 31.204692
| 10.90604
| 2.169893
| -2.069794
| 2.418569
| -1.925478
| 7.469232
| 0.161233
| 1.642371
| 3.576866
| 103.135263
| 7.328427
| 5.533386
| 6.427813
| 4.12132
| 2.739286
| 4.234732
| 1.304105
| 2.757614
| 0.584487
| 1.753462
| 0.363556
| 1.090669
| 0.11
| 64.052487
| 9.11
| 4.011047
| 4.603218
| 54.405012
| 4.893412
| 0
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 0
| 13.847474
| 0
| 13.213764
| 18.505954
| 7.822697
| 0
| 0
| 0
| 13.847474
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 18.107176
| 13.612543
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 55.76
| 7.822697
| 4.565048
| 0
| 13.213764
| 0
| 0
| 0
| 13.847474
| 0
| 9.047494
| 4.893412
| 19.242222
| 0
| 8.625556
| 0
| 0
| 0
| 0
| 0
| 3.630293
| -3.692515
| 1
| 9
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 5
| 4
| 0
| 0
| 0
| 0
| 1.1598
| 33.0773
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCOP(=O)(O)OCC
|
653
| 8.995926
| 8.995926
| 0.396605
| -2.859182
| 0.644794
| 170.17
| 159.082
| 170.016652
| 56
| 0
| 0.323995
| -0.324399
| 0.324399
| 0.323995
| 1.333333
| 1.666667
| 1.888889
| 32.452945
| 10.906048
| 2.1037
| -2.11525
| 2.423764
| -1.921998
| 8.066664
| 0.212203
| 1.642371
| 3.576866
| 106.380375
| 7.328427
| 5.533386
| 7.244309
| 4.12132
| 2.739286
| 5.330177
| 1.304105
| 4.141939
| 0.584487
| 2.385918
| 0.363556
| 1.723125
| 0.53
| 64.052487
| 9.53
| 4.361966
| 4.998933
| 60.23533
| 13.940906
| 0
| 0
| 0
| 0
| 6.718607
| 0
| 0
| 0
| 0
| 0
| 25.65433
| 0
| 13.213764
| 13.940906
| 18.525463
| 0
| 0
| 0
| 13.847474
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 6.718607
| 18.107176
| 20.85435
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 38.69
| 6.718607
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 13.847474
| 0
| 11.806856
| 13.940906
| 9.457963
| 4.563889
| 8.995926
| 0
| 0
| 0
| 0
| 0
| 1.454444
| 0
| 1
| 9
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 5
| 4
| 0
| 0
| 0
| 0
| 1.2762
| 39.7558
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOP(=S)(O)OCC
|
654
| 11.015357
| 11.015357
| 0.230966
| -1.720736
| 0.061741
| 680.873
| 616.361
| 680.434692
| 278
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.595745
| 1.042553
| 1.531915
| 16.755765
| 9.966387
| 2.508219
| -2.461307
| 2.313096
| -2.645139
| 5.660256
| -0.371535
| 3.053661
| 1.988077
| 801.986223
| 34.605873
| 28.319046
| 28.319046
| 22.636667
| 18.097119
| 18.097119
| 13.28714
| 13.28714
| 9.337212
| 9.337212
| 6.330223
| 6.330223
| -0.97
| 10,891,394,764.66562
| 42.198296
| 24.224936
| 15.2135
| 279.740252
| 59.799671
| 48.831731
| 12.580053
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 103.236062
| 19.262465
| 6.420822
| 19.31773
| 64.594208
| 5.969305
| 0
| 0
| 0
| 196.435099
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 127.551039
| 23.741989
| 0
| 128.919348
| 0
| 0
| 0
| 0
| 215.83
| 80.594854
| 40.540229
| 0
| 12.524788
| 0
| 89.891503
| 25.683286
| 0
| 0
| 6.923737
| 24.053979
| 23.632166
| 0
| 10.631873
| 80.708169
| 0
| -0.742463
| 0
| 3.649171
| 0.954417
| 0
| 0.970588
| 47
| 8
| 13
| 0
| 2
| 2
| 0
| 0
| 0
| 12
| 8
| 13
| 26
| 0
| 2
| 2
| 2
| 2.5121
| 172.3064
| 1
| 7
| 7
| 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
| 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
| 13
| 0
|
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
|
655
| 11.344741
| 11.344741
| 0.224948
| -1.757052
| 0.047861
| 722.91
| 656.382
| 722.445257
| 294
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.64
| 1.14
| 1.66
| 16.757386
| 9.966082
| 2.511113
| -2.461981
| 2.315169
| -2.646018
| 5.661561
| -0.371568
| 3.082455
| 2.039695
| 908.036631
| 36.89033
| 30.188329
| 30.188329
| 23.992509
| 18.977815
| 18.977815
| 13.907152
| 13.907152
| 9.60813
| 9.60813
| 6.516551
| 6.516551
| -1.46
| 39,519,192,210.45616
| 44.699856
| 25.504541
| 16.475383
| 296.950969
| 59.430007
| 55.438613
| 12.580053
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 103.236062
| 19.262465
| 13.344559
| 12.710848
| 69.019081
| 11.938611
| 0
| 0
| 0
| 203.358836
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128.413817
| 33.273389
| 0
| 135.843085
| 0
| 0
| 0
| 0
| 221.9
| 86.564159
| 40.228239
| 0
| 12.524788
| 6.420822
| 83.470681
| 32.607024
| 0
| 0
| 6.923737
| 28.790842
| 28.873952
| 0
| 21.998599
| 72.029308
| 0
| -1.387339
| 0
| 3.148873
| 2.336606
| 0
| 0.944444
| 50
| 7
| 14
| 0
| 2
| 2
| 0
| 0
| 0
| 13
| 7
| 14
| 27
| 0
| 2
| 2
| 2
| 3.0829
| 181.8536
| 1
| 6
| 6
| 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
| 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
| 13
| 0
|
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O
|
656
| 11.586788
| 11.586788
| 0.217203
| -1.781863
| 0.049371
| 764.947
| 696.403
| 764.455821
| 310
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.566038
| 1
| 1.471698
| 16.759078
| 9.965583
| 2.514617
| -2.462944
| 2.318221
| -2.647047
| 5.663414
| -0.371614
| 3.109938
| 2.125407
| 1,014.077926
| 39.174787
| 32.057612
| 32.057612
| 25.348351
| 19.85851
| 19.85851
| 14.527163
| 14.527163
| 9.879048
| 9.879048
| 6.702879
| 6.702879
| -1.95
| 143,295,481,860.403
| 47.202222
| 26.784562
| 18.492138
| 314.161687
| 59.060342
| 62.045495
| 12.580053
| 0
| 0
| 17.907916
| 14.383612
| 0
| 0
| 0
| 103.236062
| 19.262465
| 20.268296
| 6.103966
| 73.443954
| 17.907916
| 0
| 0
| 0
| 210.282573
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 129.276595
| 42.804789
| 0
| 142.766822
| 0
| 0
| 0
| 0
| 227.97
| 85.926582
| 39.916249
| 0
| 19.13167
| 19.262465
| 83.973597
| 26.186202
| 0
| 0
| 6.923737
| 33.527705
| 34.317209
| 0
| 33.670052
| 62.857542
| 0
| -2.009002
| 0
| 2.580175
| 3.750692
| 0
| 0.921053
| 53
| 6
| 15
| 0
| 2
| 2
| 0
| 0
| 0
| 14
| 6
| 15
| 28
| 0
| 2
| 2
| 2
| 3.6537
| 191.4008
| 1
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 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
| 2
| 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
| 13
| 0
|
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O
|
657
| 11.540518
| 11.540518
| 0.018852
| -1.354071
| 0.350074
| 255.234
| 242.13
| 255.096754
| 98
| 0
| 0.302035
| -0.393566
| 0.393566
| 0.302035
| 1.444444
| 2.166667
| 2.833333
| 16.353182
| 10.086202
| 2.253472
| -2.221486
| 2.219465
| -2.407517
| 5.973524
| 0.01798
| 2.360942
| 2.385585
| 540.249799
| 13.284093
| 9.290581
| 9.290581
| 8.524076
| 5.207216
| 5.207216
| 3.802257
| 3.802257
| 2.509071
| 2.509071
| 1.570854
| 1.570854
| -1.97
| 11,393.907622
| 12.485967
| 4.72229
| 2.18338
| 101.018877
| 31.354017
| 18.025796
| 5.687386
| 5.948339
| 0
| 5.559267
| 4.794537
| 4.992405
| 4.983979
| 0
| 0
| 0
| 0
| 18.863323
| 15.319582
| 23.165273
| 0
| 9.967957
| 4.992405
| 12.207933
| 24.202094
| 10.353804
| 0
| 0
| 16.609723
| 17.453588
| 0
| 0
| 56.358795
| 0
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 156.85
| 24.374082
| 15.007592
| 0
| 23.892167
| 5.817863
| 0
| 0
| 0
| 0
| 20.27715
| 10.840195
| 0
| 0
| 21.564701
| 30.520344
| 4.848394
| 0.266463
| 0
| -2.707847
| -0.492055
| 0
| 0.444444
| 18
| 7
| 9
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 6
| 9
| 3
| 0
| 0
| 0
| 2
| -2.4358
| 63.9542
| 0
| 3
| 3
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O
|
658
| 10.803569
| 10.803569
| 0.121574
| -0.121574
| 0.411758
| 148.161
| 140.097
| 148.052429
| 56
| 0
| 0.311028
| -0.426225
| 0.426225
| 0.311028
| 1.181818
| 2
| 2.909091
| 16.537022
| 10.07109
| 2.145515
| -2.134447
| 2.232806
| -2.147138
| 5.746994
| -0.134743
| 2.041226
| 2.414131
| 291.369137
| 7.681798
| 6.040111
| 6.040111
| 5.360173
| 3.646829
| 3.646829
| 2.581793
| 2.581793
| 1.794864
| 1.794864
| 1.220336
| 1.220336
| -1.31
| 487.852973
| 6.40336
| 2.381381
| 1.113406
| 64.795466
| 4.736863
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 18.199101
| 18.05064
| 0
| 6.420822
| 9.5314
| 5.969305
| 0
| 0
| 0
| 12.841643
| 0
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 5.969305
| 11.215359
| 0
| 11.984273
| 24.265468
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 6.420822
| 17.733785
| 0
| 0
| 24.265468
| 0
| 4.736863
| 4.99287
| 0
| 10.803569
| 0
| 1.131574
| 0.60412
| 7.64245
| 1.325417
| 0
| 0
| 0.222222
| 11
| 0
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 1.5382
| 40.398
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(=O)OC2=CC=CC=C21
|
659
| 12.276397
| 12.276397
| 0.001192
| -1.307361
| 0.275611
| 443.42
| 422.252
| 443.155331
| 168
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.1875
| 1.90625
| 2.5625
| 16.371449
| 10.106038
| 2.214405
| -2.174953
| 2.211267
| -2.406271
| 5.980019
| -0.140088
| 2.747642
| 1.591489
| 1,125.976623
| 23.250348
| 16.714376
| 16.714376
| 15.223254
| 9.521545
| 9.521545
| 6.90999
| 6.90999
| 4.547544
| 4.547544
| 2.916551
| 2.916551
| -4.42
| 10,533,591.215823
| 22.269367
| 9.592786
| 5.590146
| 180.325797
| 36.881067
| 11.859704
| 5.687386
| 5.948339
| 5.90718
| 17.497877
| 14.383612
| 9.786942
| 4.983979
| 0
| 0
| 30.68629
| 17.671659
| 18.801198
| 24.596666
| 46.69845
| 0
| 15.284746
| 4.992405
| 18.883484
| 29.456757
| 40.182724
| 0
| 0
| 27.2433
| 23.140975
| 0
| 0
| 62.869841
| 9.589074
| 0
| 23.199632
| 34.05241
| 0
| 0
| 0
| 211.89
| 29.446898
| 19.178149
| 0
| 30.04082
| 30.306447
| 0
| 12.132734
| 12.132734
| 0
| 30.910728
| 15.946722
| 0
| 0
| 56.691239
| 26.282434
| 6.645488
| -2.674646
| 4.954506
| -0.598306
| 0.699284
| 0
| 0.263158
| 32
| 8
| 13
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 7
| 13
| 9
| 0
| 0
| 0
| 3
| 0.01
| 115.5463
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 1
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
660
| 12.178317
| 12.178317
| 0.00081
| -1.488439
| 0.632903
| 288.255
| 276.159
| 288.063388
| 108
| 0
| 0.202444
| -0.507967
| 0.507967
| 0.202444
| 0.952381
| 1.619048
| 2.285714
| 16.508028
| 9.926313
| 2.385175
| -2.297177
| 2.413162
| -2.357407
| 6.051808
| 0.021048
| 2.427967
| 2.066805
| 706.848936
| 15.1459
| 10.724153
| 10.724153
| 9.969234
| 6.209721
| 6.209721
| 4.777104
| 4.777104
| 3.343472
| 3.343472
| 2.328159
| 2.328159
| -2.73
| 58,902.482084
| 13.262205
| 4.675324
| 2.150783
| 119.029495
| 25.162973
| 28.561499
| 12.207933
| 5.783245
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 17.696186
| 12.132734
| 0
| 29.95751
| 5.783245
| 0
| 0
| 0
| 12.207933
| 0
| 47.525105
| 0
| 22.998047
| 4.736863
| 0
| 22.998047
| 0
| 32.313321
| 0
| 0
| 22.025407
| 36.398202
| 0
| 0
| 0
| 107.22
| 23.74069
| 25.220647
| 0
| 22.811987
| 5.563451
| 6.066367
| 30.331835
| 0
| 0
| 0
| 4.736863
| 5.52972
| 0
| 12.178317
| 38.538361
| 0.330982
| -1.336234
| 8.060441
| -2.468254
| 0
| 0
| 0.133333
| 21
| 4
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 4
| 6
| 1
| 0
| 0
| 0
| 3
| 1.4807
| 71.5847
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
|
661
| 10.360596
| 10.360596
| 0.208417
| -0.208417
| 0.431182
| 207.364
| 190.228
| 207.075156
| 72
| 0
| 0.216913
| -0.36968
| 0.36968
| 0.216913
| 1.333333
| 2
| 2.5
| 32.118164
| 10.112331
| 2.012918
| -2.066271
| 2.117391
| -2.096344
| 7.811225
| -0.11764
| 1.98366
| 3.131636
| 130.226268
| 9.397341
| 7.200017
| 8.988871
| 5.663902
| 4.237276
| 5.386129
| 2.8782
| 4.055711
| 1.672847
| 2.447444
| 0.972553
| 1.799581
| 0.17
| 351.10784
| 12.17
| 7.800347
| 8.268328
| 85.105392
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 25.257578
| 0
| 6.420822
| 25.015318
| 11.67076
| 0
| 4.794537
| 31.164758
| 0
| 0
| 5.733667
| 37.354046
| 5.752854
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 25.257578
| 16.909971
| 4.794537
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 11.67076
| 31.43614
| 0
| 0
| 0
| 25.257578
| 5.733667
| 0
| 8.484358
| 10.360596
| 0.426275
| 4.997751
| 0.670537
| 0
| 4.504927
| 0
| 0
| 0.875
| 12
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 7
| 0
| 0
| 0
| 0
| 1.6504
| 58.9064
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCC(=O)N)CC(CCS)S
|
662
| 11.649856
| 11.649856
| 0.021867
| -4.771417
| 0.286019
| 335.213
| 321.101
| 335.063084
| 122
| 0
| 0.469171
| -0.387572
| 0.469171
| 0.387572
| 1.409091
| 2.090909
| 2.727273
| 31.204462
| 10.08611
| 2.281369
| -2.232094
| 2.354848
| -2.411485
| 7.458303
| 0.016784
| 2.423926
| 2.171816
| 698.086039
| 16.491199
| 11.001504
| 11.895932
| 10.170522
| 5.944811
| 7.475108
| 4.406025
| 5.645378
| 2.735483
| 3.220904
| 1.735617
| 2.082541
| -1.82
| 53,643.908084
| 16.548798
| 6.121591
| 3.881695
| 122.476267
| 36.034313
| 18.025796
| 5.687386
| 5.948339
| 0
| 13.381964
| 9.318284
| 9.557453
| 4.983979
| 0
| 0
| 0
| 0
| 18.863323
| 29.088673
| 30.98797
| 0
| 9.967957
| 4.992405
| 12.207933
| 24.202094
| 10.353804
| 0
| 0
| 16.609723
| 17.453588
| 0
| 7.822697
| 61.039091
| 9.088795
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 203.38
| 32.196779
| 19.57264
| 0
| 29.71003
| 0
| 0
| 0
| 0
| 0
| 24.800898
| 15.520491
| 14.642592
| 0
| 38.633354
| 22.276101
| 4.489354
| 0.111051
| 0
| -3.236388
| -0.83909
| -4.771417
| 0.444444
| 22
| 8
| 12
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 7
| 13
| 5
| 0
| 0
| 0
| 2
| -2.3188
| 74.8645
| 0
| 2
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(COP(=O)(O)O)O)O
|
663
| 11.780654
| 11.780654
| 0.102966
| -5.726263
| 0.165939
| 495.171
| 479.043
| 494.995745
| 170
| 0
| 0.489543
| -0.387572
| 0.489543
| 0.387572
| 1.1
| 1.733333
| 2.333333
| 31.29809
| 10.08611
| 2.4098
| -2.239119
| 2.658055
| -2.411775
| 7.661525
| 0.016708
| 2.551217
| 2.036247
| 1,035.562064
| 22.905413
| 14.423352
| 17.106634
| 13.584736
| 7.440256
| 11.961443
| 5.506436
| 9.926407
| 3.14636
| 6.94898
| 2.035994
| 5.071685
| -1.52
| 1,293,502.837247
| 24.746768
| 8.919088
| 7.021945
| 165.391046
| 45.821136
| 18.025796
| 5.687386
| 5.948339
| 0
| 29.027358
| 9.318284
| 18.68755
| 13.605241
| 0
| 0
| 0
| 0
| 18.863323
| 56.626856
| 46.633365
| 0
| 9.967957
| 4.992405
| 12.207933
| 24.202094
| 10.353804
| 0
| 0
| 16.609723
| 17.453588
| 0
| 23.468091
| 70.825914
| 26.840155
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 296.44
| 47.842173
| 33.596148
| 0
| 29.71003
| 0
| 0
| 0
| 0
| 0
| 33.42216
| 20.413902
| 44.540057
| 0
| 56.720933
| 22.640651
| 4.057606
| -0.090105
| 0
| -3.81235
| -1.368105
| -16.77202
| 0.444444
| 30
| 10
| 18
| 0
| 1
| 1
| 0
| 1
| 1
| 13
| 9
| 21
| 9
| 0
| 0
| 0
| 2
| -2.0848
| 96.6851
| 0
| 2
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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)C(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
|
664
| 11.588172
| 11.588172
| 0.030064
| -5.196078
| 0.355381
| 355.14
| 344.052
| 355.008286
| 122
| 0
| 0.48098
| -0.369249
| 0.48098
| 0.369249
| 1.318182
| 2
| 2.636364
| 31.270249
| 10.282507
| 2.325396
| -2.177294
| 2.569757
| -2.259455
| 7.602565
| 0.194163
| 2.334375
| 2.122169
| 768.638453
| 16.543606
| 10.6633
| 12.452155
| 10.056262
| 5.499433
| 8.525175
| 3.996607
| 6.826269
| 2.257436
| 4.389181
| 1.501576
| 3.077601
| -1.59
| 42,385.24548
| 16.774931
| 5.893593
| 4.450404
| 121.615305
| 30.714669
| 5.817863
| 5.687386
| 5.948339
| 0
| 21.204661
| 9.318284
| 14.122501
| 9.29461
| 0
| 0
| 0
| 0
| 18.863323
| 32.64471
| 38.810668
| 0
| 9.967957
| 4.992405
| 0
| 24.202094
| 10.353804
| 0
| 0
| 16.609723
| 17.453588
| 0
| 15.645394
| 43.511515
| 17.964475
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 209.45
| 27.811543
| 13.924634
| 0
| 29.71003
| 0
| 0
| 0
| 0
| 0
| 29.111529
| 20.413902
| 29.766729
| 0
| 47.469488
| 2.72683
| 4.620674
| 0.111993
| 0
| 0
| -0.577045
| -10.174223
| 0.285714
| 22
| 7
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 6
| 15
| 5
| 0
| 0
| 0
| 2
| -0.9236
| 73.7612
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O
|
665
| 12.627504
| 12.627504
| 0.107678
| -1.404353
| 0.09085
| 866.874
| 816.474
| 866.322182
| 334
| 0
| 0.307408
| -0.48123
| 0.48123
| 0.307408
| 0.596774
| 1.112903
| 1.645161
| 16.386445
| 9.662601
| 2.521985
| -2.352942
| 2.522871
| -2.391365
| 6.004594
| -0.141149
| 3.770421
| 1.924328
| 2,297.995342
| 45.843842
| 34.077155
| 34.077155
| 29.013527
| 19.986882
| 19.986882
| 16.709727
| 16.709727
| 12.513009
| 12.513009
| 9.658133
| 9.658133
| -6.73
| 9,648,386,887,347.229
| 46.33821
| 18.487114
| 10.231169
| 353.009382
| 56.136965
| 0
| 0
| 0
| 0
| 47.754442
| 43.348702
| 0
| 0
| 0
| 13.847474
| 60.089133
| 101.072198
| 31.725127
| 79.208517
| 59.542147
| 0
| 15.284746
| 27.658198
| 109.780818
| 0
| 62.499617
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 110.328144
| 76.881227
| 22.665793
| 110.243565
| 22.462503
| 0
| 6.07602
| 0
| 354.37
| 127.828649
| 79.208517
| 0
| 78.145452
| 22.514759
| 0
| 12.15204
| 13.847474
| 0
| 15.284746
| 4.992405
| 0
| 0
| 109.517381
| 83.158357
| 0.068938
| -11.568735
| -0.973278
| -1.768817
| 3.232821
| 0
| 0.5
| 62
| 11
| 20
| 0
| 3
| 3
| 0
| 2
| 2
| 10
| 11
| 20
| 20
| 0
| 1
| 1
| 5
| 3.3535
| 214.5465
| 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
| 3
| 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(C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)C=C5C(C(C(=CC(=N2)C1CCC(=O)O)N5)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
|
666
| 10.140139
| 10.140139
| 0.763117
| -4.564715
| 0.450689
| 170.057
| 163.001
| 169.998025
| 60
| 0
| 0.469508
| -0.38849
| 0.469508
| 0.38849
| 1.5
| 2
| 2.3
| 31.204461
| 10.460967
| 2.147118
| -2.008704
| 2.346531
| -2.105937
| 7.458621
| -0.123715
| 1.810779
| 3.560527
| 158.375864
| 8.198671
| 4.927813
| 5.82224
| 4.454507
| 2.281282
| 3.811579
| 1.460803
| 2.700156
| 0.570065
| 1.035514
| 0.201727
| 0.513893
| -0.26
| 99.592822
| 9.74
| 3.798894
| 5.869199
| 56.676515
| 14.893351
| 13.213764
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 28.776683
| 13.605942
| 0
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 33.890359
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 104.06
| 26.819706
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 14.893351
| 13.629112
| 0
| 26.174306
| 8.049113
| 0
| -0.774699
| 0
| 0
| -1.540895
| -4.564715
| 0.666667
| 10
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 4
| 0
| 0
| 0
| 0
| -1.3429
| 30.0889
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=O)COP(=O)(O)O)O
|
667
| 10.277653
| 10.277653
| 0.598657
| -4.571505
| 0.486127
| 184.084
| 175.012
| 184.013675
| 66
| 0
| 0.469183
| -0.382882
| 0.469183
| 0.382882
| 1.636364
| 2.090909
| 2.363636
| 31.204461
| 10.271217
| 2.181513
| -2.071544
| 2.350538
| -2.220718
| 7.45831
| -0.125925
| 1.80443
| 3.720985
| 183.021305
| 9.068914
| 5.798056
| 6.692483
| 4.827186
| 2.71307
| 4.243367
| 1.912791
| 3.152144
| 0.869841
| 1.355261
| 0.285051
| 0.620445
| -0.26
| 140.745514
| 10.74
| 3.941017
| 6.150678
| 63.041457
| 14.893351
| 6.103966
| 5.783245
| 0
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 6.923737
| 0
| 6.606882
| 28.776683
| 13.605942
| 0
| 0
| 0
| 13.027704
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 33.387444
| 13.883333
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 104.06
| 26.31679
| 9.359585
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 4.523747
| 14.893351
| 13.856346
| 0
| 26.507231
| 8.671898
| 0
| -0.598657
| 0
| -1.469792
| 0.410033
| -4.571505
| 0.75
| 11
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 7
| 4
| 0
| 0
| 0
| 0
| -0.9544
| 34.6839
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)C(COP(=O)(O)O)O
|
668
| 9.680556
| 9.680556
| 0.546296
| -0.559028
| 0.435385
| 90.078
| 84.03
| 90.031694
| 36
| 0
| 0.18291
| -0.388491
| 0.388491
| 0.18291
| 1.333333
| 1.666667
| 1.666667
| 16.288743
| 10.461378
| 1.89474
| -1.805788
| 1.593887
| -2.069733
| 5.797472
| -0.123926
| 1.650022
| 2.988161
| 44
| 4.991564
| 3.216889
| 3.216889
| 2.80806
| 1.543686
| 1.543686
| 0.854903
| 0.854903
| 0.352706
| 0.352706
| 0.05
| 0.05
| -0.41
| 19.800269
| 5.59
| 2.807865
| 1.868552
| 35.219125
| 10.213055
| 13.213764
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.007592
| 5.783245
| 0
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.210064
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 57.53
| 18.997009
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 9.680556
| 15.650463
| 0
| -0.546296
| 0
| 0
| -1.118056
| 0
| 0.666667
| 6
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| -1.4599
| 19.1786
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)CO)O
|
669
| 10.746558
| 10.746558
| 0.152037
| -1.269858
| 0.620174
| 204.181
| 196.117
| 204.042259
| 76
| 0
| 0.339135
| -0.507279
| 0.507279
| 0.339135
| 1.066667
| 1.666667
| 2.266667
| 16.367992
| 10.042906
| 2.147545
| -2.058094
| 2.344165
| -1.965235
| 6.024493
| 0.069334
| 2.229679
| 2.903274
| 545.524373
| 10.999636
| 7.63664
| 7.63664
| 7.109061
| 4.279645
| 4.279645
| 3.142596
| 3.142596
| 2.224723
| 2.224723
| 1.503911
| 1.503911
| -2.23
| 2,789.328546
| 9.329878
| 3.164717
| 1.357331
| 85.022233
| 15.319582
| 17.062475
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 24.265468
| 6.066367
| 10.772448
| 0
| 20.114119
| 16.741754
| 0
| 0
| 0
| 0
| 0
| 35.895287
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.288887
| 0
| 0
| 10.357989
| 30.331835
| 0
| 10.772448
| 0
| 77.76
| 5.969305
| 15.007592
| 0
| 17.062475
| 10.772448
| 6.066367
| 0
| 24.265468
| 0
| 0
| 5.106527
| 0
| 0
| 10.746558
| 28.74095
| -0.299815
| -1.745136
| 7.557442
| 0
| 0
| 0
| 0
| 15
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 2
| 1.9492
| 54.2369
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
|
670
| 11.833163
| 11.833163
| 0.035566
| -1.607278
| 0.39131
| 326.309
| 308.165
| 326.122634
| 126
| 0
| 0.349447
| -0.393579
| 0.393579
| 0.349447
| 1.130435
| 1.782609
| 2.391304
| 16.374536
| 10.084711
| 2.269431
| -2.250353
| 2.176271
| -2.422718
| 5.499633
| -0.080677
| 2.50711
| 2.533012
| 785.220457
| 17.309037
| 12.593256
| 12.593256
| 10.756127
| 6.890105
| 6.890105
| 5.244385
| 5.244385
| 3.663593
| 3.663593
| 2.209576
| 2.209576
| -2.14
| 99,429.458098
| 17.217595
| 6.542256
| 3.2931
| 129.61066
| 24.993209
| 18.311899
| 11.518332
| 0
| 5.559267
| 5.689743
| 9.778516
| 9.778516
| 4.983979
| 0
| 0
| 13.847474
| 5.693928
| 18.845566
| 20.42611
| 0
| 0
| 19.519035
| 0
| 38.70413
| 6.606882
| 32.225941
| 0
| 11.518332
| 11.24901
| 0
| 0
| 0
| 64.863926
| 6.544756
| 13.847474
| 11.387856
| 9.589074
| 0
| 11.518332
| 0
| 161.56
| 36.167791
| 24.908657
| 0
| 18.063089
| 11.387856
| 0
| 4.5671
| 13.847474
| 4.983979
| 9.967957
| 5.106527
| 1.367349
| 0
| 33.055815
| 38.006273
| -0.626208
| -0.035566
| 0
| -4.585448
| 2.317786
| 0
| 0.538462
| 23
| 5
| 10
| 0
| 2
| 2
| 0
| 0
| 0
| 9
| 5
| 10
| 5
| 0
| 0
| 0
| 2
| -2.87676
| 78.1149
| 0
| 4
| 4
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C
|
671
| 9.768056
| 9.768056
| 0.111111
| -0.787037
| 0.518172
| 103.121
| 94.049
| 103.063329
| 42
| 0
| 0.317182
| -0.480286
| 0.480286
| 0.317182
| 1.714286
| 2.142857
| 2.142857
| 16.366712
| 10.611931
| 1.942341
| -2.013764
| 1.691893
| -2.200558
| 5.684059
| -0.137155
| 1.272906
| 3.126007
| 70.090046
| 5.861807
| 4.509782
| 4.509782
| 3.125898
| 1.991939
| 1.991939
| 1.631522
| 1.631522
| 0.451488
| 0.451488
| 0.270521
| 0.270521
| -0.57
| 19.093584
| 6.43
| 2.577421
| 5.43
| 42.549667
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 0
| 14.095344
| 0
| 6.544756
| 9.901065
| 5.969305
| 0
| 4.89991
| 0
| 0
| 20.6401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.615843
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 40.54
| 5.969305
| 4.794537
| 0
| 6.544756
| 0
| 0
| 0
| 18.995254
| 0
| 0
| 5.106527
| 0
| 0
| 11.367593
| 8.042222
| 0
| -0.787037
| 0
| 0
| 0.111111
| 3.432778
| 0.75
| 7
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| -0.3674
| 26.1898
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CC(=O)O
|
672
| 2.75
| 2.75
| 1.875
| 1.875
| 0.398671
| 45.085
| 38.029
| 45.057849
| 20
| 0
| -0.016745
| -0.322772
| 0.322772
| 0.016745
| 1.333333
| 1.333333
| 1.333333
| 14.740109
| 11.278891
| 1.253262
| -1.59178
| 0.980713
| -1.892813
| 3.907242
| 1.019758
| 0.918296
| 1.632993
| 2.754888
| 2.707107
| 2.5
| 2.5
| 1.414214
| 1
| 1
| 0.5
| 0.5
| 0
| 0
| 0
| 0
| -0.04
| 2.754888
| 2.96
| 1.96
| 1.96
| 20.654055
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 14.095344
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.095344
| 5.316789
| 0
| 0
| 0
| 0
| 2.75
| 0
| 0
| 0
| 0
| 0
| 3.75
| 1
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| -0.1644
| 14.9837
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC
|
673
| 4.165093
| 4.165093
| 1.049167
| 1.049167
| 0.605928
| 146.193
| 136.113
| 146.084398
| 56
| 0
| 0.093137
| -0.344588
| 0.344588
| 0.093137
| 1.181818
| 1.909091
| 2.727273
| 14.858487
| 10.106251
| 1.972654
| -1.9674
| 2.143397
| -1.794492
| 5.7573
| 1.343803
| 2.362776
| 2.857747
| 351.362105
| 7.844935
| 6.679264
| 6.679264
| 5.270857
| 3.675181
| 3.675181
| 2.856153
| 2.856153
| 2.035718
| 2.035718
| 1.194726
| 1.194726
| -1.31
| 526.899052
| 6.40336
| 2.0875
| 0.908555
| 65.27176
| 4.983979
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 37.107112
| 0
| 17.360722
| 0
| 11.033401
| 0
| 9.967957
| 0
| 13.847474
| 0
| 29.586957
| 0
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 13.847474
| 11.126903
| 18.460054
| 0
| 11.033401
| 0
| 28.68
| 0
| 0
| 0
| 0
| 0
| 11.033401
| 11.126903
| 6.32732
| 0
| 35.948166
| 0
| 0
| 0
| 7.241574
| 0
| 4.77088
| 0
| 4.221065
| 1.725741
| 4.207407
| 0
| 0.222222
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 2.17974
| 45.5677
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1C)N=CN2
|
674
| 11.544697
| 11.544697
| 0.134729
| -4.636187
| 0.508191
| 332.209
| 319.105
| 332.052185
| 120
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.5
| 2.272727
| 3
| 31.204462
| 10.170016
| 2.367639
| -2.156562
| 2.379987
| -2.254646
| 7.458299
| -0.042383
| 2.998634
| 1.798685
| 782.918176
| 15.905413
| 11.064453
| 11.95888
| 10.349155
| 6.28792
| 7.818217
| 4.77532
| 6.014673
| 3.300784
| 3.786204
| 2.298462
| 2.639578
| -1.62
| 109,899.953147
| 15.2824
| 5.539021
| 2.950298
| 122.330947
| 24.614192
| 17.979045
| 5.516701
| 0
| 0
| 13.381964
| 13.885384
| 9.549027
| 4.983979
| 0
| 0
| 0
| 6.420822
| 25.365489
| 28.719009
| 18.986575
| 0
| 19.519035
| 0
| 24.856656
| 6.606882
| 23.008444
| 0
| 0
| 5.559267
| 0
| 0
| 7.822697
| 53.227201
| 13.825658
| 0
| 12.648723
| 17.449177
| 0
| 11.163878
| 0
| 159.79
| 38.42468
| 14.466113
| 0
| 11.937522
| 5.647177
| 0
| 17.22174
| 0
| 0
| 19.475683
| 14.523686
| 22.071843
| 0
| 39.158649
| 9.905703
| 0.024715
| 0
| 0
| 0.232569
| -0.451737
| -4.636187
| 0.5
| 22
| 4
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 4
| 12
| 4
| 0
| 1
| 1
| 3
| -1.1227
| 70.6786
| 0
| 1
| 1
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O
|
675
| 9.935949
| 9.935949
| 1.227963
| -1.710648
| 0.461845
| 134.131
| 124.051
| 134.057909
| 54
| 0
| 0.335051
| -0.479244
| 0.479244
| 0.335051
| 1.555556
| 1.888889
| 1.888889
| 16.415214
| 10.028882
| 2.300161
| -2.193284
| 2.066286
| -2.412603
| 5.728462
| -0.158831
| 1.615171
| 4.040216
| 112.616627
| 7.654701
| 5.327239
| 5.327239
| 3.854059
| 2.486887
| 2.486887
| 2.394437
| 2.394437
| 0.903074
| 0.903074
| 0.30217
| 0.30217
| -0.61
| 50.070311
| 8.39
| 2.325941
| 2.434954
| 52.743243
| 15.319582
| 0
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 13.847474
| 0
| 5.601051
| 20.114119
| 5.969305
| 0
| 0
| 0
| 25.552492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.993905
| 4.794537
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 77.76
| 17.674322
| 4.794537
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 9.935949
| 25.546782
| -1.563657
| -1.414352
| 0
| -1.710648
| 2.455926
| 0
| 0.8
| 9
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 0
| -0.7972
| 29.9404
| 1
| 2
| 1
| 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
|
CC(C)(C(C(=O)O)O)O
|
676
| 11.74809
| 11.74809
| 0.020651
| -5.652485
| 0.244464
| 492.167
| 477.047
| 491.984846
| 168
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.166667
| 1.866667
| 2.533333
| 31.29809
| 10.170016
| 2.42532
| -2.190105
| 2.659013
| -2.25656
| 7.661519
| -0.042298
| 3.135855
| 1.643369
| 1,125.80822
| 22.319626
| 14.486301
| 17.169582
| 13.763369
| 7.783365
| 12.304552
| 5.875731
| 10.295701
| 3.711661
| 7.514281
| 2.598839
| 5.628721
| -1.32
| 2,633,162.158395
| 23.345362
| 8.314509
| 5.675151
| 165.245727
| 34.401015
| 17.979045
| 5.516701
| 0
| 0
| 29.027358
| 13.885384
| 18.679123
| 13.605241
| 0
| 0
| 0
| 6.420822
| 25.365489
| 56.257192
| 34.631969
| 0
| 19.519035
| 0
| 24.856656
| 6.606882
| 23.008444
| 0
| 0
| 5.559267
| 0
| 0
| 23.468091
| 63.014024
| 31.577018
| 0
| 12.648723
| 17.449177
| 0
| 11.163878
| 0
| 252.85
| 54.070074
| 28.489621
| 0
| 17.5847
| 0
| 6.32732
| 10.89442
| 0
| 0
| 28.096945
| 19.417098
| 52.139761
| 0
| 57.281254
| 10.100086
| -0.321024
| 0
| 0
| -0.953758
| -0.813432
| -16.516219
| 0.5
| 30
| 6
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 6
| 20
| 8
| 0
| 1
| 1
| 3
| -0.8887
| 92.4992
| 0
| 1
| 1
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
677
| 9.555556
| 9.555556
| 0.611111
| -0.611111
| 0.398185
| 78.136
| 72.088
| 78.013936
| 26
| 0
| 0.014804
| -0.260158
| 0.260158
| 0.014804
| 1.5
| 1.5
| 1.5
| 32.19696
| 11.912196
| 1.571634
| -1.598664
| 1.470819
| -1.701198
| 7.829987
| 0.690012
| 0.811278
| 2.803039
| 29.01955
| 3.57735
| 2.816497
| 3.632993
| 1.732051
| 0.983163
| 2.94949
| 0.741582
| 2.224745
| 0
| 0
| 0
| 0
| 0.15
| 3.245112
| 4.15
| 1.46746
| 126.372222
| 28.478447
| 0
| 0
| 0
| 0
| 0
| 0
| 4.208898
| 0
| 0
| 0
| 0
| 0
| 23.311107
| 0
| 4.208898
| 10.799569
| 0
| 0
| 0
| 0
| 12.511538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.720437
| 10.799569
| 0
| 0
| 0
| 0
| 0
| 0
| 17.07
| 10.799569
| 4.208898
| 0
| 0
| 0
| 0
| 0
| 12.511538
| 0
| 0
| 0
| 9.555556
| 0
| 0
| 0
| 0
| 0
| 0
| 3.277778
| 0
| -0.611111
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| -0.0053
| 19.9904
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CS(=O)C
|
678
| 10.445584
| 10.445584
| 0.134198
| -4.280318
| 0.378767
| 264.302
| 239.102
| 264.149046
| 102
| 0
| 0.469076
| -0.302629
| 0.469076
| 0.302629
| 1.411765
| 2.058824
| 2.588235
| 31.204461
| 10.002668
| 2.133229
| -2.108093
| 2.356463
| -2.005379
| 7.458259
| 0.184389
| 2.218071
| 3.535947
| 269.679194
| 13.311555
| 11.055479
| 11.949906
| 7.848354
| 6.205254
| 7.735551
| 4.552581
| 5.791934
| 2.821637
| 3.34056
| 1.476256
| 1.8195
| -0.15
| 3,134.134931
| 16.85
| 8.870767
| 12.102366
| 104.315635
| 9.786823
| 0
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 31.917421
| 38.52493
| 0
| 6.606882
| 18.875619
| 7.822697
| 0
| 0
| 5.917906
| 52.87532
| 6.606882
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 16.393705
| 9.088795
| 5.917906
| 52.87532
| 11.649125
| 0
| 0
| 0
| 66.76
| 7.822697
| 4.565048
| 0
| 6.606882
| 12.338728
| 25.683286
| 5.573105
| 0
| 0
| 31.370979
| 9.786823
| 14.862229
| 0
| 17.028008
| 0
| 1.418968
| 0.441558
| 0
| 7.33524
| 6.499871
| -4.280318
| 0.833333
| 17
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 9
| 0
| 0
| 0
| 0
| 3.6485
| 69.6761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCC(=CCCCC(C)CCOP(=O)(O)O)C
|
679
| 9.035909
| 9.035909
| 0.087083
| -0.091878
| 0.544873
| 153.181
| 142.093
| 153.078979
| 60
| 0
| 0.157163
| -0.50426
| 0.50426
| 0.157163
| 1.181818
| 1.909091
| 2.454545
| 16.302876
| 10.130944
| 1.9804
| -2.00038
| 2.241247
| -2.015716
| 5.39989
| 0.402907
| 1.975947
| 2.864712
| 247.847416
| 8.267585
| 6.118042
| 6.118042
| 5.236382
| 3.447049
| 3.447049
| 2.361742
| 2.361742
| 1.472838
| 1.472838
| 0.891185
| 0.891185
| -1.22
| 310.223668
| 7.882249
| 3.253809
| 1.847588
| 65.089646
| 15.946722
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 30.661764
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 5.733667
| 6.420822
| 6.544756
| 23.762553
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 16.757811
| 6.420822
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 66.48
| 0
| 0
| 0
| 11.499024
| 12.965578
| 5.563451
| 12.132734
| 6.066367
| 0
| 0
| 15.946722
| 0
| 0
| 0
| 17.966588
| 6.237682
| -0.178962
| 4.712731
| 0.716111
| 0.545848
| 0
| 0.25
| 11
| 4
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 2
| 0
| 0
| 0
| 1
| 0.599
| 42.53
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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=C1CCN)O)O
|
680
| 10.890415
| 10.890415
| 0.046481
| -1.13551
| 0.46359
| 195.174
| 186.102
| 195.053158
| 74
| 0
| 0.320316
| -0.480078
| 0.480078
| 0.320316
| 1.357143
| 2
| 2.5
| 16.367602
| 9.991817
| 2.173898
| -2.081375
| 2.103678
| -2.303568
| 6.461137
| -0.138033
| 2.109223
| 2.683343
| 353.823455
| 10.715178
| 7.265817
| 7.265817
| 6.502908
| 3.957823
| 3.957823
| 2.929942
| 2.929942
| 1.780938
| 1.780938
| 1.020697
| 1.020697
| -1.75
| 1,115.779106
| 10.331633
| 3.972117
| 2.366714
| 79.892441
| 10.840195
| 6.041841
| 0
| 11.56649
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 6.07602
| 24.145966
| 0
| 0
| 19.490139
| 17.535795
| 0
| 0
| 5.733667
| 12.462662
| 0
| 23.801165
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.684163
| 14.383612
| 0
| 6.420822
| 23.801165
| 0
| 0
| 0
| 97.46
| 23.577636
| 14.383612
| 0
| 6.420822
| 5.573105
| 12.15204
| 6.07602
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 32.011861
| 8.502352
| 5.719427
| -2.373718
| -1.049165
| 3.689243
| 0
| 0
| 0.222222
| 14
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| -0.5772
| 47.4652
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=O)C(=O)C=C1CC(C(=O)O)N
|
681
| 10.578139
| 10.578139
| 1.149691
| -5.099223
| 0.353372
| 266.035
| 257.971
| 265.95927
| 90
| 0
| 0.526555
| -0.379231
| 0.526555
| 0.379231
| 1.133333
| 1.6
| 1.933333
| 31.205996
| 10.395159
| 2.280545
| -2.108633
| 2.375753
| -2.264064
| 7.465789
| -0.146269
| 1.947721
| 4.123563
| 310.62919
| 12.276021
| 6.956194
| 8.745048
| 6.511637
| 3.182342
| 6.242936
| 2.20304
| 4.606121
| 0.881545
| 1.784745
| 0.413781
| 1.105261
| -0.31
| 714.813763
| 14.69
| 5.149982
| 8.669397
| 82.928138
| 19.417098
| 0
| 6.103966
| 0
| 0
| 21.6147
| 14.31057
| 13.924634
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 47.652302
| 21.6147
| 0
| 0
| 0
| 6.103966
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 43.360327
| 22.972128
| 0
| 0
| 0
| 0
| 0
| 0
| 170.82
| 34.325548
| 13.924634
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 24.680174
| 27.291254
| 0
| 43.139359
| 8.758148
| 0
| -1.752978
| 0
| -2.203472
| -1.149691
| -9.971508
| 0.666667
| 15
| 5
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 12
| 5
| 0
| 0
| 0
| 0
| -1.9075
| 42.139
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O
|
682
| 12.174825
| 12.174825
| 0.171907
| -5.536389
| 0.135345
| 564.33
| 538.122
| 564.075756
| 206
| 0
| 0.483058
| -0.393567
| 0.483058
| 0.393567
| 1.055556
| 1.722222
| 2.361111
| 31.270371
| 9.995068
| 2.483771
| -2.391241
| 2.611331
| -2.584578
| 7.607618
| -0.280111
| 3.143321
| 1.592683
| 1,137.887749
| 26.999271
| 18.463843
| 20.252698
| 16.636667
| 10.298243
| 13.289133
| 8.028107
| 11.024544
| 5.35414
| 7.9546
| 3.462507
| 5.620441
| -1.34
| 42,460,429.33722
| 29.219438
| 11.183901
| 6.746384
| 200.997942
| 44.793186
| 36.747733
| 6.290027
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 4.310631
| 0
| 0
| 6.923737
| 18.181117
| 19.31773
| 67.281408
| 15.645394
| 0
| 9.551078
| 0
| 62.486285
| 13.213764
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 100.998127
| 31.961948
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 276.76
| 89.249895
| 48.932104
| 0
| 11.984273
| 0
| 4.5671
| 13.120581
| 0
| 0
| 18.342104
| 14.580253
| 48.777093
| 0
| 45.167792
| 48.532325
| -1.265505
| 0
| 0
| -12.203207
| -0.305003
| -10.925718
| 0.75
| 36
| 8
| 18
| 0
| 2
| 2
| 0
| 1
| 1
| 15
| 8
| 20
| 9
| 0
| 2
| 2
| 3
| -3.45608
| 112.1333
| 0
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O
|
683
| 12.144536
| 12.144536
| 0.158981
| -5.473937
| 0.188855
| 546.315
| 522.123
| 546.065191
| 198
| 0
| 0.483059
| -0.390147
| 0.483059
| 0.390147
| 1.142857
| 1.8
| 2.457143
| 31.270371
| 10.021637
| 2.473735
| -2.341005
| 2.610844
| -2.542214
| 7.607624
| -0.226257
| 3.106631
| 1.591562
| 1,166.349355
| 26.292164
| 18.193207
| 19.982062
| 16.098662
| 10.007726
| 12.998616
| 7.815331
| 10.811768
| 5.138461
| 7.73892
| 3.301625
| 5.45956
| -1.59
| 24,934,343.45171
| 27.988697
| 10.414504
| 6.595735
| 195.570996
| 34.580131
| 30.643767
| 12.073272
| 0
| 5.559267
| 21.335138
| 28.187647
| 13.924634
| 4.310631
| 0
| 0
| 13.847474
| 18.181117
| 12.710848
| 61.862891
| 21.428639
| 0
| 9.551078
| 0
| 63.306056
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 83.857469
| 36.756485
| 6.923737
| 25.135911
| 15.785918
| 0
| 0
| 0
| 253.37
| 82.322291
| 48.620114
| 0
| 11.984273
| 0
| 4.5671
| 20.044318
| 0
| 0
| 18.342104
| 9.473726
| 48.731352
| 0
| 56.65421
| 29.546663
| -1.240504
| -0.921376
| 0
| -10.099551
| 1.764821
| -10.824503
| 0.6875
| 35
| 6
| 17
| 0
| 2
| 2
| 0
| 1
| 1
| 14
| 6
| 19
| 8
| 0
| 2
| 2
| 3
| -2.22028
| 109.7217
| 0
| 3
| 3
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
|
684
| 12.158652
| 12.158652
| 0.151907
| -5.444269
| 0.166706
| 548.331
| 522.123
| 548.080841
| 200
| 0
| 0.483058
| -0.390147
| 0.483058
| 0.390147
| 1.085714
| 1.742857
| 2.4
| 31.270371
| 10.0024
| 2.474277
| -2.384778
| 2.611272
| -2.565728
| 7.607617
| -0.270922
| 3.106631
| 1.586912
| 1,122.912455
| 26.292164
| 18.309523
| 20.098377
| 16.098662
| 10.151117
| 13.142007
| 8.012199
| 11.008637
| 5.314082
| 7.914542
| 3.408511
| 5.566445
| -1.3
| 24,934,343.45171
| 28.274112
| 10.591461
| 6.724301
| 196.203708
| 39.686659
| 30.643767
| 6.290027
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 4.310631
| 0
| 0
| 13.847474
| 18.181117
| 18.814815
| 62.174881
| 15.645394
| 0
| 9.551078
| 0
| 69.410022
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 89.284718
| 31.961948
| 6.923737
| 25.135911
| 15.785918
| 0
| 0
| 0
| 256.53
| 82.643013
| 48.932104
| 0
| 11.984273
| 0
| 4.5671
| 20.044318
| 0
| 0
| 18.342104
| 9.473726
| 48.959463
| 0
| 45.151846
| 39.336112
| -1.226115
| 0
| 0
| -11.046443
| 1.880195
| -10.777281
| 0.75
| 35
| 7
| 17
| 0
| 2
| 2
| 0
| 1
| 1
| 14
| 7
| 19
| 8
| 0
| 2
| 2
| 3
| -2.42848
| 110.7215
| 0
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
|
685
| 11.637602
| 11.637602
| 0.088237
| -5.25556
| 0.352175
| 388.162
| 374.05
| 388.007283
| 136
| 0
| 0.480704
| -0.390147
| 0.480704
| 0.390147
| 1.333333
| 2
| 2.583333
| 31.270249
| 10.169892
| 2.388654
| -2.17665
| 2.572561
| -2.31409
| 7.602393
| -0.044971
| 2.746305
| 2.012791
| 797.174343
| 18.120956
| 11.789198
| 13.578052
| 10.966946
| 6.359489
| 9.385231
| 4.786194
| 7.615856
| 2.977064
| 5.12878
| 2.015583
| 3.614748
| -1.14
| 122,927.356103
| 19.188263
| 7.001129
| 5.178431
| 132.839386
| 24.523625
| 12.331868
| 0
| 0
| 5.559267
| 21.335138
| 18.869363
| 13.924634
| 4.310631
| 0
| 0
| 0
| 18.684032
| 12.710848
| 42.4881
| 15.645394
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 48.152655
| 22.701338
| 0
| 12.648723
| 21.852285
| 0
| 0
| 0
| 197.61
| 51.93712
| 23.825698
| 0
| 6.420822
| 0
| 16.83031
| 0
| 0
| 4.983979
| 8.834379
| 19.417098
| 36.077114
| 0
| 50.710964
| 9.837569
| -1.398691
| 0
| 1.066233
| -2.289532
| -0.732591
| -10.326622
| 0.555556
| 24
| 5
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 5
| 15
| 6
| 0
| 1
| 1
| 2
| -1.5887
| 74.7629
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O
|
686
| 11.547519
| 11.547519
| 0.028905
| -4.659604
| 0.480107
| 308.183
| 295.079
| 308.040952
| 112
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.5
| 2.2
| 2.8
| 31.204462
| 10.169892
| 2.363836
| -2.156695
| 2.374893
| -2.313972
| 7.458295
| -0.045048
| 2.666826
| 2.081829
| 633.324985
| 14.913849
| 10.078274
| 10.972702
| 9.259839
| 5.611766
| 7.142063
| 4.235989
| 5.475342
| 2.77255
| 3.257971
| 1.860505
| 2.20162
| -1.29
| 24,961.493598
| 15.105589
| 5.602297
| 3.629203
| 111.381997
| 19.630214
| 12.331868
| 0
| 0
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 0
| 0
| 0
| 0
| 18.684032
| 12.710848
| 28.719009
| 7.822697
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 43.259244
| 13.825658
| 0
| 12.648723
| 21.852285
| 0
| 0
| 0
| 151.08
| 44.114423
| 19.26065
| 0
| 6.420822
| 0
| 10.633467
| 6.196844
| 0
| 4.983979
| 4.523747
| 14.523686
| 21.201497
| 0
| 41.673952
| 9.717731
| -1.266264
| 0
| 1.121639
| -1.636221
| -0.513841
| -4.659604
| 0.555556
| 20
| 4
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 11
| 4
| 0
| 1
| 1
| 2
| -1.7057
| 63.8526
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
|
687
| 11.70182
| 11.70182
| 0.170263
| -5.667018
| 0.238611
| 468.141
| 453.021
| 467.973613
| 160
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.142857
| 1.785714
| 2.357143
| 31.29809
| 10.169892
| 2.42418
| -2.190097
| 2.658842
| -2.314101
| 7.66151
| -0.044962
| 2.819008
| 1.989343
| 965.29402
| 21.328063
| 13.500122
| 16.183403
| 12.674052
| 7.107212
| 11.628399
| 5.3364
| 9.75637
| 3.183427
| 6.986047
| 2.160881
| 5.190763
| -0.99
| 604,522.162303
| 23.290514
| 8.399724
| 6.810728
| 154.296776
| 29.417037
| 12.331868
| 0
| 0
| 5.559267
| 29.157835
| 18.869363
| 18.489682
| 8.621263
| 0
| 0
| 0
| 18.684032
| 12.710848
| 56.257192
| 23.468091
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 23.468091
| 53.046067
| 31.577018
| 0
| 12.648723
| 21.852285
| 0
| 0
| 0
| 244.14
| 59.759818
| 33.284158
| 0
| 6.420822
| 0
| 16.83031
| 0
| 0
| 4.983979
| 13.14501
| 19.417098
| 51.028651
| 0
| 59.960016
| 9.912113
| -1.497926
| 0
| 1.024335
| -2.73769
| -0.875537
| -16.563964
| 0.555556
| 28
| 6
| 16
| 0
| 1
| 1
| 0
| 1
| 1
| 11
| 6
| 19
| 8
| 0
| 1
| 1
| 2
| -1.4717
| 85.6732
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
688
| 10.382407
| 10.382407
| 0.43287
| -0.796991
| 0.534932
| 142.158
| 132.078
| 142.074228
| 56
| 0
| 0.32572
| -0.479717
| 0.479717
| 0.32572
| 1.9
| 2.6
| 3
| 16.367971
| 10.162555
| 2.186901
| -2.179845
| 1.983025
| -2.424851
| 5.859802
| -0.138775
| 1.875714
| 2.531342
| 176.58663
| 7.560478
| 5.794239
| 5.794239
| 4.698377
| 3.203164
| 3.203164
| 2.290967
| 2.290967
| 1.447963
| 1.447963
| 0.916529
| 0.916529
| -1.06
| 178.192787
| 7.051857
| 2.682445
| 1.462392
| 58.959071
| 10.423316
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.992405
| 4.794537
| 0
| 0
| 0
| 13.344559
| 6.544756
| 5.83562
| 9.901065
| 11.804925
| 0
| 5.316789
| 4.992405
| 19.3864
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 29.49805
| 4.794537
| 0
| 13.344559
| 4.992405
| 0
| 0
| 0
| 61.69
| 12.011146
| 4.794537
| 0
| 0
| 12.965578
| 5.83562
| 0
| 6.923737
| 0
| 10.309193
| 5.106527
| 0
| 0
| 14.38713
| 11.304722
| 0
| -0.076019
| -0.43287
| 0.589954
| 2.39375
| 0
| 0.666667
| 10
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| -0.1487
| 37.1525
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 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
|
CC1=NCCC(N1)C(=O)O
|
689
| 10.185355
| 10.185355
| 0.651667
| -1.320506
| 0.515973
| 164.16
| 156.096
| 164.047344
| 62
| 0
| 0.370452
| -0.501813
| 0.501813
| 0.370452
| 1.166667
| 1.75
| 2.25
| 16.395839
| 10.180909
| 2.014703
| -1.922206
| 2.033996
| -1.975582
| 5.887046
| -0.134877
| 2.057052
| 2.885385
| 300.809503
| 8.974691
| 6.266777
| 6.266777
| 5.698377
| 3.389372
| 3.389372
| 2.245414
| 2.245414
| 1.322076
| 1.322076
| 0.768871
| 0.768871
| -1.77
| 526.605419
| 8.327752
| 3.571755
| 2.124548
| 69.586616
| 10.213055
| 0
| 0
| 5.759165
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 11.639472
| 0
| 0
| 15.007592
| 12.045325
| 0
| 0
| 0
| 0
| 0
| 41.654452
| 0
| 0
| 0
| 0
| 0
| 0
| 16.18236
| 4.794537
| 0
| 5.563451
| 36.091
| 0
| 6.07602
| 0
| 57.53
| 11.72847
| 4.794537
| 0
| 0
| 5.563451
| 0
| 6.07602
| 24.265468
| 6.066367
| 0
| 10.213055
| 0
| 0
| 10.185355
| 17.166472
| 0.664259
| -1.972173
| 8.759328
| 1.196759
| 0
| 0
| 0
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 1.6701
| 44.6836
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C=C(C(=O)O)O
|
690
| 13.076865
| 13.076865
| 0.489867
| -1.836501
| 0.08873
| 669.552
| 642.336
| 669.144217
| 252
| 0
| 0.331836
| -0.504242
| 0.504242
| 0.331836
| 0.479167
| 0.729167
| 0.979167
| 16.569096
| 10.125868
| 2.344609
| -2.247072
| 2.297099
| -2.524173
| 6.014684
| -0.160316
| 3.051624
| 1.625755
| 1,572.8394
| 35.120227
| 24.40704
| 24.40704
| 22.776672
| 13.73363
| 13.73363
| 9.988179
| 9.988179
| 6.72436
| 6.72436
| 4.155728
| 4.155728
| -6.72
| 21,395,409,702.88952
| 34.158862
| 14.583848
| 7.732057
| 268.643823
| 60.800119
| 19.820646
| 52.622593
| 0
| 17.721539
| 17.907916
| 14.383612
| 14.383612
| 0
| 0
| 18.199101
| 36.398202
| 0
| 16.690354
| 73.616976
| 35.629455
| 0
| 15.950366
| 0
| 18.125522
| 19.820646
| 71.287658
| 0
| 34.497071
| 15.950366
| 0
| 34.497071
| 0
| 104.214788
| 28.5942
| 0
| 31.073966
| 54.597304
| 0
| 0
| 0
| 287.58
| 124.763049
| 59.406387
| 0
| 0
| 0
| 36.398202
| 18.199101
| 0
| 0
| 15.950366
| 14.210589
| 15.285806
| 0
| 77.886848
| 65.90874
| -1.469602
| -11.905552
| 4.64237
| 0
| -2.848611
| 0
| 0.2
| 48
| 9
| 18
| 0
| 1
| 1
| 3
| 0
| 3
| 15
| 9
| 18
| 6
| 0
| 1
| 1
| 4
| -0.741
| 155.9544
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O
|
691
| 5.676509
| 5.676509
| 0.132318
| 0.132318
| 0.144095
| 426.729
| 376.329
| 426.386166
| 176
| 0
| 0.089218
| -0.366654
| 0.366654
| 0.089218
| 0.580645
| 0.935484
| 1.322581
| 16.611832
| 10.015174
| 2.462447
| -2.028043
| 2.384779
| -2.020472
| 5.077143
| 0.319779
| 3.295898
| 2.154839
| 677.200239
| 23.27781
| 21.943418
| 21.943418
| 14.597061
| 12.535581
| 12.535581
| 10.425375
| 10.425375
| 6.271509
| 6.271509
| 3.84663
| 3.84663
| -1.34
| 4,409,510.085837
| 27.693715
| 14.670903
| 14.362692
| 193.982271
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58.245623
| 119.598114
| 0
| 11.705017
| 4.736863
| 0
| 0
| 0
| 0
| 131.303131
| 0
| 58.245623
| 0
| 0
| 0
| 0
| 0
| 0
| 11.705017
| 4.736863
| 0
| 119.598114
| 58.245623
| 0
| 0
| 0
| 12.53
| 0
| 0
| 0
| 5.601051
| 6.103966
| 12.841643
| 79.232096
| 0
| 0
| 85.769998
| 4.736863
| 5.676509
| 0
| 0
| 0
| 7.646443
| 0
| 0
| 24.268278
| 17.825437
| 0
| 0.666667
| 31
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 15
| 0
| 1
| 1
| 1
| 9.8162
| 139.581
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
|
692
| 8.061355
| 8.061355
| 0.791667
| 0.791667
| 0.341298
| 122.127
| 116.079
| 122.048013
| 46
| 0
| 0.07488
| -0.410848
| 0.410848
| 0.07488
| 1.666667
| 2.555556
| 3.111111
| 16.432851
| 10.309
| 1.806614
| -1.841413
| 1.882281
| -1.791856
| 5.776596
| 0.321567
| 1.910086
| 2.847948
| 195.472651
| 6.527098
| 4.728392
| 4.728392
| 4.431852
| 2.507289
| 2.507289
| 1.530928
| 1.530928
| 0.891221
| 0.891221
| 0.519
| 0.519
| -1.38
| 145.166537
| 5.751234
| 2.813948
| 1.526834
| 52.659588
| 5.207253
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 11.22208
| 6.066367
| 17.957139
| 6.214601
| 5.207253
| 6.214601
| 0
| 4.983979
| 5.155713
| 0
| 0
| 30.089873
| 0
| 0
| 0
| 0
| 0
| 0
| 16.405832
| 0
| 0
| 5.563451
| 29.682134
| 0
| 0
| 0
| 45.48
| 0
| 0
| 0
| 0
| 0
| 5.563451
| 6.214601
| 24.526421
| 0
| 10.139691
| 5.207253
| 0
| 0
| 3.800926
| 10.902281
| 0.791667
| 0
| 3.573148
| 4.598645
| 0
| 0
| 0
| 9
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0.8897
| 33.6175
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CN=C1)C=NO
|
693
| 10.044576
| 10.044576
| 1.000571
| -4.773969
| 0.346115
| 215.074
| 207.01
| 214.996227
| 78
| 0
| 0.469171
| -0.547209
| 0.547209
| 0.469171
| 1.461538
| 1.923077
| 2.230769
| 31.204461
| 10.208503
| 2.220205
| -2.177188
| 2.352067
| -2.44613
| 7.458289
| -0.318209
| 1.967414
| 3.947662
| 220.183916
| 10.646264
| 6.230868
| 7.125296
| 5.737869
| 3.008726
| 4.539023
| 2.117564
| 3.356916
| 1.019426
| 1.504846
| 0.421691
| 0.768615
| -0.5
| 369.873892
| 12.5
| 4.657025
| 5.694787
| 72.629924
| 29.900943
| 12.207933
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 12.576187
| 38.989738
| 13.792002
| 0
| 0
| 0
| 12.207933
| 6.606882
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 7.822697
| 44.783998
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 147.35
| 32.606817
| 14.466113
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 19.999878
| 13.772539
| 0
| 26.134538
| 27.153586
| 0
| -1.956656
| 0
| -4.190579
| -1.000571
| -4.773969
| 0.75
| 13
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 4
| 9
| 5
| 0
| 0
| 0
| 0
| -3.4326
| 35.0167
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)[O-])O)O)OP(=O)(O)O
|
694
| 10.060201
| 10.060201
| 0.960571
| -4.753561
| 0.328477
| 216.082
| 207.01
| 216.003504
| 78
| 0
| 0.469171
| -0.479251
| 0.479251
| 0.469171
| 1.384615
| 1.846154
| 2.153846
| 31.204461
| 10.208503
| 2.261713
| -2.134238
| 2.352266
| -2.362081
| 7.458289
| -0.153707
| 1.967414
| 3.947662
| 220.183916
| 10.646264
| 6.269834
| 7.164261
| 5.737869
| 3.028209
| 4.558506
| 2.136766
| 3.376118
| 1.03095
| 1.516371
| 0.429187
| 0.776112
| -0.5
| 369.873892
| 12.5
| 4.657025
| 5.694787
| 72.629924
| 25.106405
| 6.103966
| 6.103966
| 0
| 0
| 13.792002
| 4.523747
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 38.989738
| 13.792002
| 0
| 0
| 0
| 12.207933
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 49.890525
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 144.52
| 32.606817
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 25.106405
| 13.815942
| 0
| 26.276899
| 25.483803
| 0
| -1.706656
| 0
| -4.016968
| -0.960571
| -4.753561
| 0.75
| 13
| 5
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 9
| 5
| 0
| 0
| 0
| 0
| -2.0979
| 37.6455
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)O)O)O)OP(=O)(O)O
|
695
| 10.037773
| 10.037773
| 0.035419
| -4.656811
| 0.298984
| 200.083
| 191.011
| 200.008589
| 72
| 0
| 0.469171
| -0.387516
| 0.469171
| 0.387516
| 1.416667
| 1.916667
| 2.25
| 31.204461
| 10.231699
| 2.207581
| -2.120806
| 2.351666
| -2.306649
| 7.458287
| -0.121185
| 1.968901
| 3.786896
| 185.845397
| 9.776021
| 5.89997
| 6.794398
| 5.365191
| 2.880839
| 4.411135
| 1.980366
| 3.219719
| 0.947121
| 1.432542
| 0.362743
| 0.709667
| -0.3
| 261.86378
| 11.7
| 4.658999
| 5.363379
| 67.83569
| 24.794415
| 12.207933
| 6.286161
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 33.883211
| 14.108858
| 0
| 0
| 0
| 12.207933
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 45.100853
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 124.29
| 26.637512
| 9.359585
| 0
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 19.999878
| 13.849625
| 0
| 26.068849
| 17.303697
| 0
| 0
| 0
| -3.291734
| -0.801404
| -4.656811
| 0.75
| 12
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 8
| 5
| 0
| 0
| 0
| 0
| -1.9836
| 36.0737
| 0
| 2
| 2
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C=O)O)O)OP(=O)(O)O
|
696
| 12.261953
| 12.261953
| 0.032154
| -0.032154
| 0.777884
| 270.372
| 248.196
| 270.16198
| 106
| 0
| 0.138556
| -0.507956
| 0.507956
| 0.138556
| 1.2
| 2.05
| 2.9
| 16.254715
| 9.554594
| 2.539262
| -2.478404
| 2.59055
| -2.419633
| 5.867884
| -0.128862
| 2.741257
| 1.728441
| 576.780996
| 13.905413
| 12.062204
| 12.062204
| 9.593172
| 7.945187
| 7.945187
| 7.216626
| 7.216626
| 6.419142
| 6.419142
| 5.339787
| 5.339787
| -1.31
| 62,569.188964
| 12.432139
| 4.094793
| 1.537762
| 119.748971
| 5.106527
| 11.532757
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.990104
| 73.117463
| 11.835812
| 0
| 9.901065
| 5.783245
| 0
| 0
| 17.250803
| 51.366573
| 0
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.889772
| 11.215359
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 37.3
| 0
| 9.901065
| 0
| 5.41499
| 29.286475
| 32.104108
| 17.547725
| 0
| 12.132734
| 12.990104
| 0
| 0
| 0
| 12.261953
| 9.665589
| 2.745278
| 2.78483
| 5.897719
| 6.343483
| 2.217816
| 0
| 0.611111
| 20
| 1
| 2
| 3
| 0
| 3
| 1
| 0
| 1
| 2
| 1
| 2
| 0
| 2
| 0
| 2
| 4
| 3.8174
| 77.7308
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
|
697
| 12.330777
| 12.330777
| 0.132254
| -4.49055
| 0.827912
| 350.436
| 328.26
| 350.118795
| 130
| 0
| 0.445975
| -0.361799
| 0.445975
| 0.361799
| 1.208333
| 2
| 2.75
| 32.251814
| 9.554593
| 2.539782
| -2.478566
| 2.591103
| -2.41986
| 7.808227
| -0.128865
| 2.807079
| 1.646445
| 799.627189
| 17.11252
| 13.695197
| 14.511694
| 11.277624
| 8.608278
| 9.973427
| 7.705194
| 8.727322
| 6.608558
| 7.011626
| 5.503185
| 5.850054
| -1.4
| 301,898.490333
| 16.089258
| 5.296653
| 2.470282
| 141.905922
| 4.183085
| 11.532757
| 0
| 0
| 0
| 10.399001
| 9.347287
| 0
| 8.417797
| 0
| 12.990104
| 73.117463
| 11.835812
| 0
| 21.948169
| 16.182246
| 0
| 0
| 17.250803
| 51.366573
| 0
| 29.326004
| 0
| 5.749512
| 4.183085
| 0
| 5.749512
| 0
| 18.753792
| 21.614359
| 17.250803
| 56.072654
| 18.199101
| 0
| 0
| 0
| 80.67
| 10.399001
| 13.212334
| 0
| 11.164502
| 23.536963
| 44.088381
| 5.563451
| 12.132734
| 6.066367
| 11.106823
| 4.55275
| 35.201511
| 0
| 12.330777
| 0
| 2.229472
| 2.054849
| 5.279385
| 5.573343
| 2.154547
| -4.49055
| 0.611111
| 24
| 1
| 5
| 3
| 0
| 3
| 1
| 0
| 1
| 4
| 1
| 6
| 2
| 2
| 0
| 2
| 4
| 3.2934
| 88.2426
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
|
698
| 7.75
| 7.75
| 0.097222
| 0.097222
| 0.405578
| 61.084
| 54.028
| 61.052764
| 26
| 0
| 0.055325
| -0.395063
| 0.395063
| 0.055325
| 1.75
| 2
| 2
| 16.250708
| 10.760281
| 1.557952
| -1.707225
| 1.325375
| -2.015889
| 4.171488
| 0.30613
| 1.370951
| 1.974745
| 8
| 3.414214
| 2.438777
| 2.438777
| 1.914214
| 1.224476
| 1.224476
| 0.512282
| 0.512282
| 0.129099
| 0.129099
| 0
| 0
| -0.08
| 6.854753
| 3.92
| 2.92
| 1.92
| 25.238318
| 10.840195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 6.606882
| 5.106527
| 0
| 0
| 0
| 5.733667
| 0
| 13.151638
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 18.258166
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 46.25
| 0
| 0
| 0
| 6.606882
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 0
| 7.75
| 4.777778
| 0
| 0
| 0
| 0.472222
| 0
| 1
| 4
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| -1.0626
| 16.1402
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CO)N
|
699
| 10.741435
| 10.741435
| 0.154213
| -0.611157
| 0.433853
| 144.17
| 132.074
| 144.078644
| 58
| 0
| 0.315658
| -0.465449
| 0.465449
| 0.315658
| 1.5
| 2
| 2.3
| 16.533116
| 10.104249
| 2.172128
| -2.044705
| 1.982545
| -2.20356
| 5.966715
| -0.149812
| 1.865835
| 3.823193
| 139.786646
| 8.146264
| 6.509202
| 6.509202
| 4.591423
| 3.262855
| 3.262855
| 2.084387
| 2.084387
| 1.249939
| 1.249939
| 0.433223
| 0.433223
| -0.86
| 121.279303
| 9.14
| 4.035942
| 2.617936
| 60.365493
| 4.736863
| 11.701151
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 20.771212
| 0
| 6.606882
| 14.325937
| 11.75255
| 0
| 0
| 5.917906
| 20.771212
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.359432
| 14.325937
| 5.917906
| 20.771212
| 0
| 0
| 0
| 0
| 43.37
| 11.887211
| 9.589074
| 0
| 5.783245
| 6.606882
| 0
| 6.923737
| 13.847474
| 0
| 4.736863
| 0
| 4.605185
| 0
| 21.300606
| 0
| 0
| -1.200556
| 0
| 0
| 4.961431
| 0
| 0.714286
| 10
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0.7746
| 36.478
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(C)C(=O)C
|
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