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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100
| 8.833056
| 8.833056
| 0.019444
| -0.019444
| 0.58316
| 124.139
| 116.075
| 124.052429
| 48
| 0
| 0.115437
| -0.507955
| 0.507955
| 0.115437
| 1.333333
| 2.111111
| 2.555556
| 16.25721
| 10.208004
| 1.88301
| -1.934382
| 2.092155
| -1.787901
| 5.257668
| 0.280922
| 1.881408
| 2.936866
| 195.862569
| 6.690234
| 4.910935
| 4.910935
| 4.325699
| 2.714755
| 2.714755
| 1.828015
| 1.828015
| 1.09314
| 1.09314
| 0.654821
| 0.654821
| -1.02
| 126.054357
| 6.105313
| 2.50609
| 1.435851
| 53.384813
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 0
| 6.606882
| 10.213055
| 0
| 0
| 0
| 0
| 6.606882
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.213055
| 6.606882
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 40.46
| 0
| 0
| 0
| 12.356394
| 0
| 5.563451
| 6.066367
| 18.199101
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 17.383981
| 0.731481
| 0.19588
| 6.541435
| 0
| -0.019444
| 0
| 0.142857
| 9
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0.8845
| 34.0296
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)O)CO
|
101
| 12.968418
| 12.968418
| 0.023475
| -5.605971
| 0.056126
| 1,156.089
| 1,083.513
| 1,155.376569
| 428
| 0
| 0.480708
| -0.392808
| 0.480708
| 0.392808
| 0.986842
| 1.697368
| 2.407895
| 32.166582
| 9.428594
| 2.656016
| -2.626954
| 2.683075
| -2.617839
| 8.131727
| -0.200519
| 4.025073
| 0.784569
| 2,612.821844
| 55.923346
| 42.859638
| 46.359416
| 35.370138
| 25.29531
| 30.802096
| 22.146043
| 27.534098
| 16.933079
| 20.967139
| 12.85841
| 16.381411
| -2.85
| 9,146,045,323,990,450
| 60.783424
| 23.696963
| 13.482475
| 442.538914
| 61.103864
| 42.043131
| 22.808218
| 11.814359
| 0
| 23.468091
| 37.31649
| 28.64708
| 4.310631
| 0
| 46.380571
| 84.862347
| 49.940643
| 31.749017
| 95.491785
| 74.924598
| 0
| 30.152612
| 51.752408
| 141.678602
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 150.911601
| 55.492029
| 51.752408
| 105.054803
| 12.65464
| 0
| 11.163878
| 0
| 421.16
| 102.177895
| 72.87305
| 0
| 88.313024
| 44.277783
| 48.24609
| 13.847474
| 0
| 0
| 55.191103
| 19.518025
| 62.713988
| 1.096105
| 102.074534
| 50.136053
| 3.778906
| -0.065655
| 0
| -2.205423
| 6.965022
| -16.493529
| 0.8
| 76
| 12
| 27
| 4
| 1
| 5
| 0
| 2
| 2
| 22
| 11
| 31
| 23
| 4
| 1
| 5
| 7
| 2.2506
| 268.4997
| 0
| 4
| 4
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(=O)C7)C)O)O)C
|
102
| 10.367723
| 10.367723
| 0.197037
| -0.985231
| 0.562658
| 142.11
| 136.062
| 142.026609
| 54
| 0
| 0.314347
| -0.480901
| 0.480901
| 0.314347
| 1.8
| 2.5
| 2.9
| 16.542687
| 10.313159
| 2.155027
| -1.946779
| 2.129678
| -1.995117
| 5.776538
| -0.13915
| 2.131573
| 2.44302
| 203.793356
| 7.560478
| 5.163522
| 5.163522
| 4.681541
| 2.797687
| 2.797687
| 1.919147
| 1.919147
| 1.066786
| 1.066786
| 0.68402
| 0.68402
| -1.32
| 198.236323
| 6.795207
| 2.512051
| 1.579747
| 57.099351
| 9.84339
| 12.179986
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 6.07602
| 0
| 6.420822
| 19.432465
| 11.938611
| 0
| 0
| 0
| 12.841643
| 0
| 11.835185
| 0
| 0
| 0
| 0
| 0
| 0
| 17.045138
| 14.325937
| 0
| 12.841643
| 11.835185
| 0
| 0
| 0
| 63.6
| 5.969305
| 9.589074
| 0
| 24.570113
| 0
| 0
| 6.07602
| 0
| 0
| 4.736863
| 5.106527
| 4.513472
| 0
| 20.397538
| 8.228018
| 0
| -1.116019
| 0
| 1.476991
| 0
| 0
| 0.333333
| 10
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 0.2919
| 31.0448
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C=C(OC1=O)CC(=O)O
|
103
| 10.12162
| 10.12162
| 1.125386
| -4.743449
| 0.368164
| 184.04
| 179
| 183.977289
| 64
| 0
| 0.469523
| -0.475432
| 0.475432
| 0.469523
| 1.363636
| 1.818182
| 2.090909
| 31.204461
| 10.437461
| 2.191928
| -2.001731
| 2.346916
| -2.174802
| 7.458728
| -0.149671
| 1.80443
| 3.823127
| 213.725576
| 9.068914
| 5.128954
| 6.023382
| 4.827186
| 2.289232
| 3.819529
| 1.492343
| 2.731696
| 0.602355
| 1.067803
| 0.204452
| 0.489881
| -0.75
| 140.745514
| 10.25
| 3.586063
| 5.682432
| 60.838037
| 14.893351
| 6.606882
| 0
| 0
| 5.783245
| 13.792002
| 9.318284
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 33.57122
| 19.575247
| 0
| 0
| 0
| 0
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 33.252783
| 18.67787
| 0
| 0
| 0
| 0
| 0
| 0
| 121.13
| 26.182129
| 14.154123
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 14.893351
| 13.474066
| 0
| 35.839383
| 7.896336
| 0
| -3.20206
| 0
| 0
| -1.125386
| -4.743449
| 0.333333
| 11
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 8
| 4
| 0
| 0
| 0
| 0
| -1.2506
| 30.6389
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)C(=O)O)OP(=O)(O)O
|
104
| 9.982029
| 9.982029
| 0.708719
| -4.602616
| 0.392075
| 185.072
| 177.008
| 185.008924
| 66
| 0
| 0.469148
| -0.480021
| 0.480021
| 0.469148
| 1.636364
| 2.090909
| 2.363636
| 31.204461
| 10.349134
| 2.189363
| -2.068256
| 2.348982
| -2.339472
| 7.458313
| -0.13877
| 1.80443
| 3.720985
| 186.266417
| 9.068914
| 5.375407
| 6.269834
| 4.827186
| 2.511811
| 4.042108
| 1.731074
| 2.970427
| 0.739466
| 1.224887
| 0.248685
| 0.603478
| -0.46
| 140.745514
| 10.54
| 3.795131
| 5.959287
| 62.016405
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.792002
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 28.776683
| 13.792002
| 0
| 0
| 5.733667
| 6.041841
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 33.511379
| 13.883333
| 0
| 0
| 0
| 0
| 0
| 0
| 130.08
| 26.440725
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 20.627018
| 13.795269
| 0
| 26.135633
| 8.120873
| 4.855787
| -1.376435
| -1.414236
| 0
| -0.708719
| -4.602616
| 0.666667
| 11
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 8
| 4
| 0
| 0
| 0
| 0
| -1.4924
| 33.6073
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)OP(=O)(O)O
|
105
| 10.172623
| 10.172623
| 0.212315
| -0.741803
| 0.711643
| 150.177
| 140.097
| 150.06808
| 58
| 0
| 0.303178
| -0.481222
| 0.481222
| 0.303178
| 1.272727
| 1.909091
| 2.454545
| 16.365125
| 10.117468
| 1.960847
| -1.949501
| 2.009092
| -1.962017
| 5.665465
| -0.136469
| 2.029239
| 2.453019
| 228.577866
| 8.104448
| 6.156427
| 6.156427
| 5.287694
| 3.545521
| 3.545521
| 2.379337
| 2.379337
| 1.470365
| 1.470365
| 0.895948
| 0.895948
| -1.31
| 349.029098
| 7.793199
| 3.760481
| 2.846053
| 65.481985
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 11.984273
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 12.841643
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 11.215359
| 0
| 11.984273
| 30.331835
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 6.420822
| 5.563451
| 0
| 0
| 30.331835
| 0
| 5.106527
| 0
| 0
| 10.172623
| 8.374793
| 1.078611
| -0.741803
| 9.61559
| 0.833519
| 0
| 0
| 0.222222
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 1.7038
| 42.3988
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)CCC(=O)O
|
106
| 10.14093
| 10.14093
| 0.049444
| -0.825926
| 0.652583
| 137.138
| 130.082
| 137.047678
| 52
| 0
| 0.307374
| -0.480985
| 0.480985
| 0.307374
| 1.7
| 2.5
| 3
| 16.365159
| 10.203994
| 1.967859
| -1.914093
| 1.949676
| -1.990067
| 5.693939
| -0.135731
| 1.881014
| 2.674242
| 220.307533
| 7.397341
| 5.319183
| 5.319183
| 4.787694
| 2.895252
| 2.895252
| 1.931789
| 1.931789
| 1.078142
| 1.078142
| 0.677314
| 0.677314
| -1.38
| 195.625462
| 6.736009
| 2.960888
| 1.85388
| 58.336691
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 9.778516
| 0
| 0
| 0
| 6.066367
| 11.629819
| 12.393687
| 6.420822
| 9.901065
| 5.969305
| 0
| 4.983979
| 0
| 6.420822
| 0
| 30.089873
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 11.215359
| 0
| 5.563451
| 24.526421
| 0
| 0
| 0
| 50.19
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 5.563451
| 0
| 24.526421
| 0
| 4.983979
| 5.106527
| 0
| 0
| 13.915328
| 8.339133
| 0.731481
| -0.825926
| 3.457731
| 3.215586
| 0
| 0
| 0.142857
| 10
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 0.7087
| 35.5768
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CN=C1)CC(=O)O
|
107
| 9.881944
| 9.881944
| 0.421296
| -2.122068
| 0.43368
| 153.159
| 146.103
| 153.009579
| 54
| 0
| 0.321024
| -0.480062
| 0.480062
| 0.321024
| 1.777778
| 2.222222
| 2.333333
| 32.209188
| 10.376437
| 2.126491
| -1.991631
| 1.808289
| -2.347933
| 7.788054
| -0.137481
| 1.634374
| 3.632432
| 135.774438
| 7.439158
| 4.480979
| 5.297476
| 4.036581
| 2.095904
| 3.371736
| 1.432884
| 2.409189
| 0.639333
| 1.283603
| 0.224894
| 0.674682
| -0.46
| 60.471844
| 8.54
| 3.543481
| 4.070504
| 54.142274
| 15.392945
| 6.041841
| 11.080443
| 0
| 0
| 5.969305
| 4.794537
| 4.208898
| 0
| 0
| 0
| 0
| 0
| 5.752854
| 18.662713
| 17.049748
| 0
| 0
| 5.733667
| 6.041841
| 5.752854
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 31.632175
| 15.87498
| 0
| 0
| 0
| 0
| 0
| 0
| 100.62
| 28.844442
| 9.003436
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.392945
| 17.9825
| -2.122068
| 9.864213
| 8.060324
| 4.864815
| -1.687593
| -1.239969
| 0
| 0
| 0
| 0.666667
| 9
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 3
| 0
| 0
| 0
| 0
| -1.38
| 31.2494
| 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
|
C(C(C(=O)O)N)S(=O)O
|
108
| 10.000648
| 10.000648
| 0.837963
| -2.346605
| 0.393726
| 152.127
| 148.095
| 151.977944
| 52
| 0
| 0.372758
| -0.475475
| 0.475475
| 0.372758
| 1.444444
| 1.888889
| 2
| 32.209188
| 10.467759
| 2.127129
| -1.857228
| 1.764529
| -2.18869
| 7.796798
| -0.147393
| 1.634374
| 3.788428
| 161.586043
| 7.439158
| 4.234527
| 5.051024
| 4.036581
| 1.873324
| 3.149156
| 1.194153
| 2.1258
| 0.493106
| 1.002245
| 0.173884
| 0.521652
| -0.75
| 60.471844
| 8.25
| 3.309898
| 3.801724
| 52.963905
| 9.659277
| 5.752854
| 11.080443
| 0
| 5.783245
| 5.969305
| 4.794537
| 9.003436
| 0
| 0
| 0
| 0
| 0
| 0
| 23.45725
| 22.832993
| 0
| 0
| 0
| 0
| 5.752854
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.37358
| 20.669517
| 0
| 0
| 0
| 0
| 0
| 0
| 91.67
| 28.585847
| 13.797973
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.659277
| 17.700833
| -2.346605
| 19.640324
| 7.835787
| 0
| -3.774784
| 0
| 0
| 0
| 0
| 0.333333
| 9
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 6
| 3
| 0
| 0
| 0
| 0
| -1.1382
| 28.281
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)C(=O)O)S(=O)O
|
109
| 9.898973
| 9.898973
| 0.087963
| -0.954861
| 0.465625
| 132.119
| 124.055
| 132.053492
| 52
| 0
| 0.311688
| -0.481182
| 0.481182
| 0.311688
| 1.555556
| 2.111111
| 2.444444
| 16.365287
| 10.429636
| 1.952436
| -1.945896
| 1.72441
| -2.305069
| 5.7259
| -0.136335
| 1.628674
| 3.102826
| 108.981155
| 7.276021
| 4.755274
| 4.755274
| 4.125898
| 2.377637
| 2.377637
| 1.434766
| 1.434766
| 0.638096
| 0.638096
| 0.292633
| 0.292633
| -1.26
| 65.146951
| 7.74
| 3.706822
| 6.74
| 51.841108
| 16.156983
| 0
| 0
| 0
| 0
| 12.00042
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 6.544756
| 6.420822
| 14.695602
| 12.00042
| 0
| 5.316789
| 5.733667
| 6.420822
| 6.544756
| 0
| 0
| 0
| 11.050456
| 4.794537
| 0
| 0
| 23.651704
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 92.42
| 12.00042
| 9.589074
| 0
| 12.965578
| 0
| 0
| 0
| 0
| 0
| 11.050456
| 5.106527
| 0
| 0
| 19.687651
| 10.169112
| 4.635691
| -0.954861
| -0.697917
| -0.094306
| 0.087963
| 0
| 0.5
| 9
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -0.8706
| 29.8389
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C(CNC(=O)N)C(=O)O
|
110
| 10.31469
| 10.31469
| 1.100108
| -4.81508
| 0.319068
| 213.058
| 207.01
| 212.980577
| 76
| 0
| 0.469183
| -0.541636
| 0.541636
| 0.469183
| 1.461538
| 1.923077
| 2.230769
| 31.204461
| 10.238247
| 2.21397
| -2.100661
| 2.350675
| -2.40513
| 7.458326
| -0.300501
| 1.967414
| 4.027415
| 252.869641
| 10.646264
| 6.114553
| 7.00898
| 5.737869
| 2.871318
| 4.401615
| 1.953849
| 3.193202
| 0.904413
| 1.389834
| 0.379422
| 0.714816
| -0.79
| 369.873892
| 12.21
| 4.447245
| 5.44903
| 71.997212
| 24.794415
| 12.073272
| 0
| 5.783245
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 38.677748
| 19.575247
| 0
| 0
| 0
| 6.103966
| 6.606882
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 7.822697
| 39.356749
| 18.67787
| 0
| 0
| 0
| 0
| 0
| 0
| 144.19
| 32.286096
| 19.26065
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 14.893351
| 13.682038
| 0
| 36.290356
| 18.407714
| 0
| -3.851609
| 0
| -2.141088
| -1.100108
| -4.81508
| 0.5
| 13
| 3
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 3
| 9
| 5
| 0
| 0
| 0
| 0
| -3.2244
| 34.0169
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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(=O)C(=O)[O-])O)OP(=O)(O)O
|
111
| 10.37719
| 10.37719
| 1.060108
| -4.794672
| 0.307102
| 214.066
| 207.01
| 213.987854
| 76
| 0
| 0.469183
| -0.475423
| 0.475423
| 0.469183
| 1.384615
| 1.846154
| 2.153846
| 31.204461
| 10.238247
| 2.254028
| -2.073701
| 2.350815
| -2.31203
| 7.458326
| -0.153527
| 1.967414
| 4.027415
| 252.869641
| 10.646264
| 6.153518
| 7.047945
| 5.737869
| 2.890801
| 4.421098
| 1.971544
| 3.210897
| 0.914014
| 1.399435
| 0.385914
| 0.721308
| -0.79
| 369.873892
| 12.21
| 4.447245
| 5.44903
| 71.997212
| 19.999878
| 6.103966
| 0
| 0
| 5.783245
| 13.792002
| 9.318284
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 38.677748
| 19.575247
| 0
| 0
| 0
| 6.103966
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 44.463277
| 18.67787
| 0
| 0
| 0
| 0
| 0
| 0
| 141.36
| 32.286096
| 14.154123
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 19.999878
| 13.725441
| 0
| 36.495217
| 16.67543
| 0
| -3.490498
| 0
| -2.078588
| -1.060108
| -4.794672
| 0.5
| 13
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 9
| 5
| 0
| 0
| 0
| 0
| -1.8897
| 36.6457
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)C(=O)O)O)OP(=O)(O)O
|
112
| 10.173889
| 10.173889
| 0.231046
| -0.737139
| 0.734864
| 165.192
| 154.104
| 165.078979
| 64
| 0
| 0.302852
| -0.48123
| 0.48123
| 0.302852
| 1.583333
| 2.416667
| 3
| 16.365125
| 10.121694
| 1.965906
| -1.963078
| 2.01671
| -1.953224
| 5.660935
| -0.136609
| 2.054765
| 2.290572
| 245.965265
| 8.811555
| 6.733397
| 6.733397
| 5.787694
| 3.895252
| 3.895252
| 2.608565
| 2.608565
| 1.578886
| 1.578886
| 0.989746
| 0.989746
| -1.38
| 567.115053
| 8.714162
| 4.488186
| 3.142668
| 71.066575
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 9.778516
| 0
| 0
| 0
| 6.066367
| 24.471462
| 18.814509
| 0
| 9.901065
| 5.969305
| 0
| 4.983979
| 0
| 19.262465
| 0
| 30.089873
| 0
| 0
| 0
| 0
| 0
| 0
| 16.059811
| 11.215359
| 0
| 18.405095
| 24.526421
| 0
| 0
| 0
| 50.19
| 5.969305
| 4.794537
| 0
| 6.420822
| 6.420822
| 11.984273
| 0
| 12.393687
| 12.132734
| 4.983979
| 5.106527
| 0
| 0
| 14.108901
| 8.375866
| 1.096065
| -0.737139
| 3.810467
| 5.179174
| 0
| 0
| 0.333333
| 12
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 1
| 1.4889
| 44.8108
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CN=C1)CCCC(=O)O
|
113
| 10.401448
| 10.401448
| 0.149907
| -4.75473
| 0.326879
| 229.125
| 217.029
| 229.035138
| 84
| 0
| 0.471521
| -0.388499
| 0.471521
| 0.388499
| 1.357143
| 1.928571
| 2.428571
| 31.204463
| 10.043648
| 2.399411
| -2.346512
| 2.391034
| -2.563616
| 7.458493
| -0.21824
| 2.043732
| 2.596217
| 242.234653
| 10.930721
| 7.054671
| 7.949098
| 6.310349
| 3.783207
| 5.313504
| 2.94275
| 4.134722
| 1.761578
| 2.243988
| 1.045507
| 1.501744
| -0.05
| 850.192653
| 12.021685
| 4.213447
| 2.973905
| 79.486715
| 30.470408
| 12.207933
| 6.290027
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 12.648723
| 33.825536
| 7.822697
| 0
| 0
| 5.733667
| 24.5398
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 51.14656
| 13.825658
| 0
| 0
| 0
| 0
| 0
| 0
| 142.47
| 32.362497
| 14.778103
| 0
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 20.257354
| 19.189434
| 0
| 16.849458
| 18.473373
| 5.310031
| 0
| -0.804055
| -4.474715
| -0.149907
| -4.75473
| 1
| 14
| 6
| 8
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 5
| 9
| 2
| 0
| 1
| 1
| 1
| -2.4989
| 42.8581
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(C(O1)OP(=O)(O)O)O)O)N
|
114
| 10.67158
| 10.67158
| 0.004527
| -1.312937
| 0.454104
| 225.2
| 214.112
| 225.063722
| 86
| 0
| 0.370041
| -0.477646
| 0.477646
| 0.370041
| 1.4375
| 2.0625
| 2.5625
| 16.516575
| 10.007263
| 2.230512
| -2.22357
| 2.152657
| -2.361563
| 5.900379
| -0.136818
| 2.201002
| 2.795772
| 396.01357
| 12.292529
| 8.29038
| 8.29038
| 7.413591
| 4.392859
| 4.392859
| 3.174424
| 3.174424
| 1.985016
| 1.985016
| 1.137769
| 1.137769
| -2.08
| 2,790.870256
| 11.991839
| 4.626327
| 2.705779
| 91.314037
| 20.683585
| 6.103966
| 5.759165
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 12.15204
| 12.654956
| 0
| 11.614945
| 24.538992
| 11.938611
| 0
| 0
| 5.733667
| 12.145807
| 0
| 36.139265
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 34.297473
| 14.325937
| 0
| 0
| 36.139265
| 0
| 0
| 0
| 109.85
| 29.843583
| 9.589074
| 0
| 5.573105
| 0
| 0
| 18.22806
| 0
| 0
| 6.578936
| 20.683585
| 4.935417
| 0
| 21.146243
| 17.284542
| 5.610954
| -2.91532
| -0.597963
| 3.19492
| 3.17454
| 0
| 0.2
| 16
| 4
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 6
| 4
| 0
| 0
| 0
| 1
| -0.122
| 54.483
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=C(C(=O)O)OC1C=C(C=CC1N)C(=O)O
|
115
| 10.13162
| 10.13162
| 0.016204
| -1.092593
| 0.48209
| 127.103
| 122.063
| 127.038176
| 48
| 0
| 0.355718
| -0.476465
| 0.476465
| 0.355718
| 1.888889
| 2.555556
| 2.777778
| 16.366589
| 10.445093
| 2.072625
| -1.852471
| 2.012674
| -2.003765
| 5.896561
| 0.069215
| 2.131503
| 3.076663
| 229.471549
| 6.853371
| 4.457376
| 4.457376
| 4.215214
| 2.236887
| 2.236887
| 1.467929
| 1.467929
| 0.882529
| 0.882529
| 0.476156
| 0.476156
| -1.52
| 132.153184
| 5.61369
| 1.771795
| 0.83503
| 50.5208
| 15.824173
| 0
| 11.511791
| 0
| 0
| 5.969305
| 0
| 9.778516
| 0
| 0
| 0
| 0
| 0
| 6.32732
| 9.901065
| 11.787168
| 0
| 9.967957
| 0
| 0
| 5.733667
| 12.021248
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 21.04379
| 0
| 0
| 10.488465
| 6.32732
| 0
| 0
| 0
| 92
| 5.969305
| 4.794537
| 0
| 11.511791
| 0
| 0
| 6.32732
| 0
| 0
| 9.967957
| 10.840195
| 0
| 0
| 15.980093
| 8.303287
| 5.058102
| -1.076389
| 0
| 1.234907
| 0
| 0
| 0
| 9
| 4
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 5
| 1
| 0
| 0
| 0
| 1
| -0.3099
| 29.9594
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C(N1)C(=O)O)N
|
116
| 9.508194
| 9.508194
| 0.607639
| 0.607639
| 0.386333
| 87.122
| 78.05
| 87.068414
| 36
| 0
| 0.119539
| -0.33046
| 0.33046
| 0.119539
| 1.666667
| 2.333333
| 2.5
| 16.128724
| 10.33844
| 1.744692
| -1.794808
| 1.746116
| -1.968467
| 5.484617
| -0.107413
| 1.614331
| 2.488404
| 36.529325
| 4.828427
| 3.684269
| 3.684269
| 2.914214
| 2.052199
| 2.052199
| 1.09757
| 1.09757
| 0.526099
| 0.526099
| 0.201184
| 0.201184
| -0.37
| 20.986301
| 5.63
| 4.63
| 3.63
| 37.33549
| 10.528205
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 6.420822
| 0
| 4.794537
| 6.286161
| 0
| 0
| 5.733667
| 12.841643
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 12.830917
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 0
| 12.965578
| 12.706982
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 9.508194
| 0
| 5.055694
| 0
| 0
| 2.312361
| 0.62375
| 0
| 0.75
| 6
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| -0.0758
| 24.3524
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CC=O)CN
|
117
| 9.702639
| 9.702639
| 0.190972
| -0.772731
| 0.520009
| 103.121
| 94.049
| 103.063329
| 42
| 0
| 0.302889
| -0.48123
| 0.48123
| 0.302889
| 1.714286
| 2.285714
| 2.428571
| 16.365123
| 10.313142
| 1.905211
| -1.855782
| 1.816436
| -2.021254
| 5.66046
| -0.136576
| 1.612197
| 2.821939
| 62.710134
| 5.698671
| 4.054132
| 4.054132
| 3.270056
| 2.189533
| 2.189533
| 1.285967
| 1.285967
| 0.594766
| 0.594766
| 0.253288
| 0.253288
| -0.57
| 29.01955
| 6.43
| 3.614162
| 5.43
| 42.129724
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 12.965578
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 12.841643
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.620589
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.965578
| 0
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.702639
| 7.989028
| 5.013472
| -0.772731
| 0
| 0.769676
| 0.464583
| 0
| 0.75
| 7
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| -0.1901
| 25.9242
| 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
|
C(CC(=O)O)CN
|
118
| 10.292167
| 10.292167
| 0.06713
| -1.130231
| 0.413102
| 140.094
| 136.062
| 140.010959
| 52
| 0
| 0.335788
| -0.477975
| 0.477975
| 0.335788
| 1.6
| 2.3
| 2.7
| 16.541322
| 10.41393
| 2.091867
| -1.898557
| 2.071032
| -1.938804
| 5.889228
| -0.132351
| 2.131573
| 2.704926
| 236.132371
| 7.560478
| 4.904009
| 4.904009
| 4.681541
| 2.528137
| 2.528137
| 1.639375
| 1.639375
| 0.86786
| 0.86786
| 0.533642
| 0.533642
| -1.58
| 198.236323
| 6.538765
| 2.344994
| 1.44611
| 56.409748
| 9.84339
| 5.759165
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 6.07602
| 6.07602
| 6.07602
| 19.432465
| 11.938611
| 0
| 0
| 0
| 0
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 17.045138
| 14.325937
| 0
| 0
| 23.987225
| 0
| 0
| 0
| 63.6
| 11.938611
| 9.589074
| 0
| 5.759165
| 0
| 12.15204
| 6.07602
| 0
| 0
| 4.736863
| 5.106527
| 4.402361
| 0
| 20.252538
| 8.158573
| 0
| -1.597824
| 0
| 3.284352
| 0
| 0
| 0
| 10
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 1
| 0
| 0
| 0
| 1
| 0.0679
| 30.9508
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=O)OC1=CC(=O)O
|
119
| 11.9835
| 11.9835
| 0.105849
| -5.329895
| 0.133114
| 521.309
| 496.109
| 521.081176
| 190
| 0
| 0.480708
| -0.393287
| 0.480708
| 0.393287
| 1.272727
| 1.878788
| 2.454545
| 31.270369
| 10.016535
| 2.459124
| -2.267327
| 2.602568
| -2.44747
| 7.607514
| -0.106926
| 2.979677
| 1.963394
| 972.706036
| 25.18987
| 17.01721
| 18.806064
| 15.082953
| 9.119382
| 12.110272
| 7.229912
| 10.27373
| 4.504729
| 7.106353
| 2.511094
| 4.596242
| -1.3
| 7,109,253.663917
| 27.940908
| 10.53502
| 7.338815
| 185.338712
| 45.789991
| 35.834779
| 6.227901
| 0
| 0
| 21.335138
| 13.614594
| 13.924634
| 9.29461
| 0
| 0
| 12.990104
| 6.196844
| 19.820646
| 62.544545
| 21.463257
| 0
| 9.551078
| 0
| 43.168555
| 25.554313
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 15.645394
| 94.708101
| 27.225085
| 0
| 13.151638
| 17.057748
| 0
| 0
| 0
| 273.58
| 77.400601
| 44.137567
| 0
| 5.817863
| 0
| 17.68768
| 6.066367
| 0
| 0
| 18.342104
| 15.577058
| 42.727953
| 0
| 34.523342
| 48.303835
| 2.352062
| -0.105849
| 1.22133
| -7.073999
| -1.940733
| -10.646831
| 0.714286
| 33
| 9
| 17
| 0
| 1
| 1
| 0
| 1
| 1
| 15
| 8
| 19
| 11
| 0
| 1
| 1
| 2
| -3.2005
| 105.189
| 0
| 5
| 4
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O
|
120
| 10.775501
| 10.775501
| 0.587222
| -1.314802
| 0.446882
| 200.146
| 192.082
| 200.032088
| 76
| 0
| 0.327928
| -0.480907
| 0.480907
| 0.327928
| 0.928571
| 1.5
| 1.928571
| 16.368498
| 10.130069
| 2.104727
| -1.916175
| 1.928625
| -2.103035
| 6.092756
| -0.140228
| 1.984022
| 4.007198
| 300.953365
| 11.137828
| 7.096334
| 7.096334
| 6.413591
| 3.588607
| 3.588607
| 2.423851
| 2.423851
| 1.131597
| 1.131597
| 0.64866
| 0.64866
| -1.98
| 688.455578
| 12.02
| 5.628867
| 6.713015
| 78.838799
| 10.213055
| 6.420822
| 11.56649
| 0
| 0
| 11.938611
| 14.383612
| 4.794537
| 0
| 0
| 0
| 6.07602
| 6.07602
| 6.420822
| 29.391204
| 23.5051
| 0
| 0
| 0
| 12.841643
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 33.718155
| 19.178149
| 0
| 12.841643
| 12.15204
| 0
| 0
| 0
| 108.74
| 36.346744
| 19.178149
| 0
| 0
| 6.07602
| 6.07602
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 41.463363
| 16.294491
| 0
| -4.092374
| 0
| 0.001186
| 0
| 0
| 0.25
| 14
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 6
| 6
| 0
| 0
| 0
| 0
| -0.3698
| 43.6596
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(=O)CC(=O)O)C(=O)C=CC(=O)O
|
121
| 10.155232
| 10.155232
| 0.045806
| -0.32797
| 0.254321
| 144.178
| 132.082
| 144.101111
| 58
| 0
| 0.216982
| -0.370153
| 0.370153
| 0.216982
| 1.3
| 1.9
| 2.3
| 16.146024
| 10.291883
| 1.910766
| -1.918224
| 1.85897
| -2.227243
| 5.755421
| -0.117577
| 1.794104
| 3.214618
| 138.583377
| 7.983128
| 5.708833
| 5.708833
| 4.625898
| 2.963538
| 2.963538
| 1.876452
| 1.876452
| 0.875668
| 0.875668
| 0.461444
| 0.461444
| -1.26
| 116.616745
| 8.74
| 4.602967
| 6.74
| 59.275536
| 17.201002
| 0
| 5.959555
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 0
| 6.420822
| 12.965578
| 0
| 4.794537
| 11.866734
| 0
| 0
| 22.193407
| 12.841643
| 6.544756
| 0
| 0
| 0
| 17.201002
| 0
| 0
| 0
| 18.411491
| 4.794537
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 107.49
| 0
| 4.794537
| 0
| 11.866734
| 19.3864
| 0
| 0
| 0
| 0
| 4.992405
| 17.201002
| 0
| 0
| 13.816205
| 0
| 14.90119
| -0.282164
| 0
| 0.934537
| 0.463565
| 0
| 0.6
| 10
| 6
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| -1.4747
| 39.1052
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CC(=O)N)CN=C(N)N
|
122
| 10.193704
| 10.193704
| 0.310185
| -1.489907
| 0.503166
| 132.115
| 124.051
| 132.042259
| 52
| 0
| 0.371755
| -0.4755
| 0.4755
| 0.371755
| 1.555556
| 2
| 2.111111
| 16.376122
| 10.190481
| 2.124779
| -1.961529
| 1.894201
| -2.173181
| 6.322351
| -0.149462
| 1.634374
| 3.647425
| 126.919685
| 7.439158
| 4.995381
| 4.995381
| 4.036581
| 2.479206
| 2.479206
| 1.781474
| 1.781474
| 0.719343
| 0.719343
| 0.355617
| 0.355617
| -0.9
| 60.471844
| 8.1
| 3.190327
| 3.66338
| 52.110531
| 10.213055
| 0
| 0
| 5.783245
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.923737
| 6.420822
| 6.103966
| 19.802129
| 11.75255
| 0
| 0
| 0
| 19.448525
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28.069571
| 9.589074
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 74.6
| 17.856517
| 9.589074
| 0
| 6.420822
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 19.967824
| 16.457731
| 0
| -2.443611
| 0
| -1.177222
| 1.361944
| 0
| 0.6
| 9
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 0
| -0.589
| 28.9406
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC(=O)C(=O)O)O
|
123
| 8.770556
| 8.770556
| 0.028056
| 0.028056
| 0.58316
| 124.139
| 116.075
| 124.052429
| 48
| 0
| 0.115098
| -0.507967
| 0.507967
| 0.115098
| 1.111111
| 1.666667
| 2.111111
| 16.255911
| 10.210798
| 1.869884
| -1.927503
| 2.080381
| -1.783866
| 5.245997
| 0.281453
| 1.900373
| 2.881556
| 178.612569
| 6.690234
| 4.910935
| 4.910935
| 4.325699
| 2.714755
| 2.714755
| 1.824561
| 1.824561
| 1.118914
| 1.118914
| 0.601357
| 0.601357
| -1.02
| 129.225339
| 6.105313
| 2.50609
| 1.435851
| 53.384813
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 0
| 6.606882
| 10.213055
| 0
| 0
| 0
| 0
| 6.606882
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 10.213055
| 6.606882
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 40.46
| 0
| 0
| 0
| 12.356394
| 0
| 5.563451
| 0
| 24.265468
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 17.317407
| 0.812778
| 0.228889
| 6.446204
| 0
| 0.028056
| 0
| 0.142857
| 9
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0.8845
| 34.0296
| 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
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CO)O
|
124
| 10.036149
| 10.036149
| 0.181111
| 0.181111
| 0.568137
| 122.123
| 116.075
| 122.036779
| 46
| 0
| 0.149553
| -0.507966
| 0.507966
| 0.149553
| 1.222222
| 1.777778
| 2.222222
| 16.254671
| 10.219471
| 1.864261
| -1.881249
| 2.065018
| -1.74253
| 5.742491
| 0.111834
| 1.900373
| 3.009782
| 200.661065
| 6.690234
| 4.742213
| 4.742213
| 4.325699
| 2.569351
| 2.569351
| 1.709383
| 1.709383
| 1.029171
| 1.029171
| 0.552889
| 0.552889
| -1.31
| 129.225339
| 5.820039
| 2.306764
| 1.287705
| 52.752101
| 5.106527
| 12.035672
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 5.563451
| 0
| 9.901065
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 11.392688
| 0
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 37.3
| 0
| 4.794537
| 0
| 5.749512
| 5.563451
| 6.286161
| 12.132734
| 12.132734
| 0
| 0
| 5.106527
| 0
| 0
| 10.036149
| 8.736259
| 0.576667
| 0.181111
| 6.067593
| 0.735556
| 0
| 0
| 0
| 9
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1.2047
| 33.4943
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C=O)O
|
125
| 10.191135
| 10.191135
| 0.000278
| -0.865102
| 0.664694
| 152.149
| 144.085
| 152.047344
| 58
| 0
| 0.307315
| -0.507967
| 0.507967
| 0.307315
| 1.272727
| 1.818182
| 2.272727
| 16.36521
| 10.144609
| 1.980213
| -1.949786
| 2.090477
| -1.98471
| 5.696745
| -0.135728
| 1.929127
| 2.736298
| 250.54461
| 8.267585
| 5.819183
| 5.819183
| 5.181541
| 3.179812
| 3.179812
| 2.236962
| 2.236962
| 1.29169
| 1.29169
| 0.788419
| 0.788419
| -1.51
| 285.510741
| 7.595374
| 3.053138
| 2.292304
| 63.911277
| 10.213055
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 17.696186
| 0
| 6.420822
| 15.007592
| 5.969305
| 0
| 0
| 0
| 6.420822
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.18236
| 11.215359
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 57.53
| 5.969305
| 4.794537
| 0
| 12.170333
| 5.563451
| 0
| 12.132734
| 12.132734
| 0
| 0
| 10.213055
| 0
| 0
| 10.191135
| 17.217079
| 0.690093
| -0.713122
| 6.114537
| 0.000278
| 0
| 0
| 0.125
| 11
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 1.0193
| 39.4466
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CC(=O)O)O
|
126
| 10.757769
| 10.757769
| 0.018426
| -0.90287
| 0.571027
| 156.141
| 148.077
| 156.053492
| 60
| 0
| 0.302937
| -0.481229
| 0.481229
| 0.302937
| 1.818182
| 2.545455
| 3
| 16.365197
| 10.148669
| 2.202173
| -1.996742
| 2.040151
| -2.246123
| 5.961259
| -0.136771
| 2.310058
| 2.314549
| 211.872935
| 8.267585
| 5.779838
| 5.779838
| 5.198377
| 3.237405
| 3.237405
| 2.23497
| 2.23497
| 1.395579
| 1.395579
| 0.820574
| 0.820574
| -1.39
| 364.989094
| 7.714058
| 3.135756
| 2.030906
| 63.120593
| 10.423316
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 14.581479
| 0
| 0
| 0
| 0
| 6.420822
| 6.420822
| 6.338535
| 14.695602
| 18.21502
| 0
| 5.316789
| 4.992405
| 18.883484
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 29.363389
| 9.589074
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 78.76
| 12.011146
| 9.589074
| 0
| 18.748823
| 0
| 0
| 6.338535
| 0
| 0
| 10.309193
| 5.106527
| 0
| 0
| 24.576554
| 10.646286
| 0
| -1.119306
| -0.494352
| 1.557484
| 0
| 0
| 0.5
| 11
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| -0.6221
| 37.2925
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(C(=O)N1)CCC(=O)O
|
127
| 9.709306
| 9.709306
| 0.671481
| 0.671481
| 0.492399
| 100.161
| 88.065
| 100.088815
| 42
| 0
| 0.1195
| -0.303403
| 0.303403
| 0.1195
| 1.571429
| 2.142857
| 2.285714
| 16.128724
| 10.106484
| 1.88486
| -1.949202
| 1.991491
| -1.851866
| 5.484822
| -0.107588
| 1.612197
| 2.809982
| 48.141709
| 5.698671
| 4.977162
| 4.977162
| 3.270056
| 2.706899
| 2.706899
| 2.137864
| 2.137864
| 0.861868
| 0.861868
| 0.401375
| 0.401375
| -0.33
| 29.01955
| 6.67
| 3.846367
| 5.67
| 44.725484
| 4.794537
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 12.338728
| 6.420822
| 0
| 4.794537
| 6.286161
| 0
| 0
| 5.917906
| 26.689118
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 4.794537
| 5.917906
| 26.689118
| 0
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 5.917906
| 19.127804
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 9.709306
| 0
| 0
| 0.671481
| 0
| 2.72338
| 4.229167
| 0
| 0.833333
| 7
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1.6215
| 30.136
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCC=O
|
128
| 10.628579
| 10.628579
| 1.248657
| -2.887593
| 0.387463
| 220.133
| 212.069
| 220.021917
| 84
| 0
| 0.371786
| -0.481139
| 0.481139
| 0.371786
| 0.933333
| 1.4
| 1.666667
| 16.41486
| 9.931912
| 2.415954
| -2.186056
| 2.160618
| -2.434511
| 6.329604
| -0.168724
| 2.010713
| 4.810342
| 318.951874
| 12.223615
| 7.336061
| 7.336061
| 6.687064
| 3.625137
| 3.625137
| 2.812358
| 2.812358
| 1.533304
| 1.533304
| 0.805127
| 0.805127
| -1.96
| 912.863892
| 13.04
| 4.509118
| 3.729244
| 82.751927
| 20.42611
| 0
| 5.601051
| 5.783245
| 0
| 17.907916
| 9.589074
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 39.604258
| 23.691161
| 0
| 0
| 0
| 18.442694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 49.718321
| 19.178149
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 149.2
| 42.133855
| 24.284676
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 41.357939
| 34.094929
| -2.887593
| -7.11222
| 0
| -2.536389
| 0
| 0
| 0.428571
| 15
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 8
| 6
| 0
| 0
| 0
| 0
| -1.6794
| 42.0982
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O
|
129
| 11.492034
| 11.492034
| 0.152126
| -4.68686
| 0.360283
| 299.216
| 281.072
| 299.077003
| 112
| 0
| 0.469097
| -0.481182
| 0.481182
| 0.469097
| 1.368421
| 1.894737
| 2.315789
| 31.204462
| 9.868651
| 2.353702
| -2.286464
| 2.383304
| -2.458247
| 7.458299
| -0.138198
| 2.236285
| 4.351912
| 376.415898
| 15.267585
| 10.567732
| 11.462159
| 8.455013
| 5.331888
| 6.862185
| 4.589898
| 5.82925
| 2.231401
| 2.69685
| 1.073583
| 1.574492
| -0.99
| 5,521.388696
| 18.01
| 6.97043
| 7.910895
| 109.371785
| 25.316667
| 6.103966
| 0
| 5.90718
| 0
| 13.792002
| 14.112822
| 4.565048
| 0
| 0
| 13.847474
| 0
| 11.959747
| 13.027704
| 38.677748
| 19.699182
| 0
| 5.316789
| 5.41499
| 26.372262
| 13.151638
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.822697
| 51.131968
| 18.67787
| 5.41499
| 20.268296
| 0
| 0
| 0
| 0
| 153.39
| 37.825021
| 19.26065
| 0
| 12.965578
| 0
| 0
| 13.847474
| 0
| 0
| 9.840536
| 14.893351
| 14.782817
| 0
| 38.822646
| 20.290963
| -1.24164
| -1.93107
| 0
| -1.883738
| 2.069104
| -4.68686
| 0.777778
| 19
| 5
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 10
| 8
| 0
| 0
| 0
| 0
| -0.9263
| 63.0464
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O
|
130
| 11.833527
| 11.833527
| 0.097315
| -4.74124
| 0.15947
| 402.362
| 379.178
| 402.086188
| 146
| 0
| 0.469097
| -0.479695
| 0.479695
| 0.469097
| 1.28
| 1.84
| 2.28
| 32.11687
| 9.868612
| 2.354895
| -2.287256
| 2.383445
| -2.470166
| 7.798551
| -0.141009
| 2.483883
| 4.381572
| 536.678882
| 19.836499
| 13.707651
| 15.496505
| 11.297548
| 7.087838
| 9.250591
| 5.837071
| 7.441572
| 3.060486
| 3.891083
| 1.532153
| 2.280534
| -1.17
| 94,121.789237
| 23.83
| 10.094193
| 9.777125
| 149.333063
| 30.633455
| 12.145807
| 0
| 11.814359
| 0
| 13.792002
| 14.112822
| 9.359585
| 12.628789
| 0
| 13.847474
| 0
| 24.133422
| 6.606882
| 43.472285
| 38.235151
| 0
| 10.633577
| 5.41499
| 32.414103
| 18.904492
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 20.451486
| 68.833842
| 23.472407
| 5.41499
| 20.268296
| 0
| 0
| 0
| 0
| 182.49
| 49.774042
| 24.055187
| 0
| 18.718432
| 0
| 0
| 13.847474
| 0
| 0
| 27.786114
| 14.893351
| 14.962827
| 3.786147
| 51.429011
| 23.174613
| -1.297724
| -2.827835
| -1.15198
| -1.873683
| 1.984309
| -4.74124
| 0.75
| 25
| 6
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 13
| 11
| 0
| 0
| 0
| 0
| -1.5117
| 88.8301
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O
|
131
| 9.883761
| 9.883761
| 0.703889
| 0.703889
| 0.310426
| 130.211
| 114.083
| 130.122641
| 54
| 0
| 0.119715
| -0.330904
| 0.330904
| 0.119715
| 1.333333
| 1.888889
| 2.222222
| 16.12874
| 10.289555
| 2.034792
| -2.224908
| 1.938642
| -2.34687
| 5.484437
| -0.870024
| 1.634374
| 3.167108
| 83.407166
| 7.328427
| 6.554132
| 6.554132
| 4.06066
| 3.301819
| 3.301819
| 3.322826
| 3.322826
| 1.15091
| 1.15091
| 0.648962
| 0.648962
| -0.37
| 60.471844
| 8.63
| 3.616588
| 7.63
| 57.060231
| 9.277568
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 27.687772
| 9.277568
| 6.286161
| 0
| 0
| 0
| 12.841643
| 27.687772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.456964
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 0
| 6.420822
| 23.734769
| 0
| 0
| 0
| 21.143016
| 0
| 0.952222
| 0
| 9.883761
| 0
| 0
| 0
| 0
| 2.692639
| 1.082083
| 6.389294
| 0.857143
| 9
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0.6717
| 38.1974
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
C[N+](C)(C)CCCC=O
|
132
| 10.078206
| 10.078206
| 0.287222
| -0.700509
| 0.588238
| 146.21
| 130.082
| 146.117555
| 60
| 0
| 0.303069
| -0.481228
| 0.481228
| 0.303069
| 1.4
| 1.9
| 2.2
| 16.365145
| 10.270487
| 2.065387
| -2.225937
| 1.959345
| -2.349393
| 5.660357
| -0.87004
| 1.59291
| 3.290618
| 115.264739
| 8.198671
| 6.923996
| 6.923996
| 4.416502
| 3.439153
| 3.439153
| 3.511223
| 3.511223
| 1.219576
| 1.219576
| 0.704624
| 0.704624
| -0.57
| 81.238399
| 9.43
| 3.562154
| 7.43
| 61.854465
| 9.589558
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 34.108594
| 14.384095
| 5.969305
| 0
| 0
| 0
| 12.841643
| 27.687772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.246636
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 0
| 17.448609
| 0
| 0
| 0
| 21.143016
| 5.106527
| 0.840556
| 0
| 10.078206
| 8.30337
| 0
| -0.700509
| 0
| 1.049954
| 0.922917
| 6.172174
| 0.857143
| 10
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 4
| 0
| 0
| 0
| 0
| 0.5574
| 39.7692
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CCCC(=O)O
|
133
| 10.230593
| 10.230593
| 0.074074
| -0.986111
| 0.610259
| 138.122
| 132.074
| 138.031694
| 52
| 0
| 0.335183
| -0.507966
| 0.507966
| 0.335183
| 1.2
| 1.7
| 2.1
| 16.365625
| 10.201113
| 1.988244
| -1.9167
| 2.082232
| -1.933751
| 5.87099
| 0.069666
| 1.884505
| 3.003401
| 237.533061
| 7.560478
| 5.112077
| 5.112077
| 4.698377
| 2.722705
| 2.722705
| 1.852027
| 1.852027
| 1.114255
| 1.114255
| 0.604007
| 0.604007
| -1.51
| 180.912515
| 6.607786
| 2.389633
| 1.253905
| 57.546335
| 10.213055
| 5.749512
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 24.265468
| 0
| 5.563451
| 15.007592
| 5.969305
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.18236
| 0
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 57.53
| 5.969305
| 4.794537
| 0
| 11.312963
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 10.230593
| 17.139592
| 0.178519
| -0.912037
| 5.363333
| 0
| 0
| 0
| 0
| 10
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 1.0904
| 35.0661
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)O)O
|
134
| 12.428958
| 12.428958
| 0.016148
| -1.30146
| 0.292547
| 456.439
| 434.263
| 456.162608
| 172
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.272727
| 2
| 2.666667
| 16.371466
| 10.103327
| 2.388995
| -2.206968
| 2.284201
| -2.406648
| 5.968575
| -0.46764
| 3.197315
| 1.491763
| 1,206.374484
| 23.697942
| 17.31629
| 17.31629
| 15.723254
| 10.118206
| 10.118206
| 7.704202
| 7.704202
| 5.463172
| 5.463172
| 3.824775
| 3.824775
| -4.42
| 26,336,219.17902
| 21.798494
| 8.60707
| 4.464309
| 186.104851
| 31.564278
| 18.273984
| 11.859704
| 17.974261
| 5.90718
| 17.497877
| 14.383612
| 14.269973
| 4.983979
| 0
| 0
| 30.68629
| 11.984273
| 6.544756
| 29.172192
| 47.3253
| 0
| 15.284746
| 0
| 24.925325
| 29.039879
| 40.182724
| 0
| 0
| 26.826421
| 23.140975
| 0
| 0
| 74.114058
| 9.589074
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 193.75
| 29.446898
| 24.284676
| 0
| 30.395275
| 24.594762
| 5.687386
| 0
| 30.604004
| 9.475436
| 20.601534
| 10.840195
| 1.830986
| 0
| 55.313324
| 23.450113
| 6.549505
| -2.523424
| 5.190067
| 1.198478
| 1.157618
| 0
| 0.3
| 33
| 7
| 13
| 0
| 2
| 2
| 1
| 1
| 2
| 8
| 6
| 13
| 7
| 0
| 0
| 0
| 4
| -0.6135
| 117.08
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
|
135
| 10.327917
| 10.327917
| 0.047454
| -0.961296
| 0.532393
| 131.131
| 122.059
| 131.058243
| 52
| 0
| 0.30329
| -0.481221
| 0.481221
| 0.30329
| 1.333333
| 1.888889
| 2.222222
| 16.365231
| 10.209008
| 2.010044
| -1.89978
| 1.874065
| -2.137862
| 5.831588
| -0.137999
| 1.825885
| 3.276212
| 121.371515
| 7.276021
| 4.962381
| 4.962381
| 4.163902
| 2.600764
| 2.600764
| 1.636538
| 1.636538
| 0.845375
| 0.845375
| 0.348414
| 0.348414
| -0.9
| 78.513045
| 8.1
| 4.026688
| 4.96294
| 52.656188
| 10.840195
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 12.965578
| 14.695602
| 11.75255
| 0
| 0
| 5.733667
| 12.841643
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 23.403834
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 80.39
| 5.969305
| 9.589074
| 0
| 25.169645
| 0
| 0
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 20.154558
| 8.064844
| 4.915783
| -1.172037
| 0
| -0.067593
| -0.062222
| 0
| 0.6
| 9
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| -0.621
| 30.9312
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C(=O)CN
|
136
| 9.833308
| 9.833308
| 0.247222
| -0.737546
| 0.516847
| 117.148
| 106.06
| 117.078979
| 48
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.5
| 2.125
| 2.5
| 16.365119
| 10.230602
| 1.923663
| -1.895581
| 1.906995
| -2.002422
| 5.660171
| -0.136632
| 1.664673
| 2.822355
| 72.828921
| 6.405777
| 4.761239
| 4.761239
| 3.770056
| 2.689533
| 2.689533
| 1.63952
| 1.63952
| 0.844766
| 0.844766
| 0.420563
| 0.420563
| -0.57
| 48.275511
| 7.43
| 4.585521
| 5.43
| 48.494666
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 19.262465
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.620589
| 4.794537
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.965578
| 6.420822
| 0
| 0
| 0
| 0
| 10.840195
| 0
| 0
| 9.833308
| 8.099289
| 5.121802
| -0.737546
| 0
| 1.759259
| 0.590556
| 0
| 0.8
| 8
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 4
| 0
| 0
| 0
| 0
| 0.2
| 30.5412
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCN)CC(=O)O
|
137
| 11.622449
| 11.622449
| 0.04487
| -0.259077
| 0.557135
| 420.678
| 372.294
| 420.360345
| 174
| 0
| 0.060182
| -0.39312
| 0.39312
| 0.060182
| 0.866667
| 1.6
| 2.3
| 16.274556
| 9.427675
| 2.651625
| -2.632197
| 2.679484
| -2.619551
| 5.139291
| -0.206564
| 3.02178
| 1.555416
| 604.915598
| 21.844571
| 20.186211
| 20.186211
| 14.085095
| 13.127641
| 13.127641
| 12.827732
| 12.827732
| 10.96163
| 10.96163
| 9.180955
| 9.180955
| -0.12
| 4,696,493.170128
| 23.052146
| 8.340322
| 3.592689
| 184.587123
| 15.319582
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 53.881151
| 97.201075
| 0
| 18.311899
| 15.319582
| 0
| 0
| 0
| 52.255323
| 117.138801
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.631481
| 0
| 52.255323
| 98.826902
| 0
| 0
| 0
| 0
| 60.69
| 0
| 15.319582
| 0
| 29.14188
| 35.507436
| 38.022014
| 32.104108
| 0
| 0
| 34.618686
| 0
| 0
| 0
| 0
| 33.236209
| 0.12815
| 3.592418
| 0
| 10.033961
| 11.842595
| 0
| 1
| 30
| 3
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 3
| 3
| 5
| 4
| 0
| 4
| 4
| 5.4102
| 121.8564
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
|
138
| 11.627449
| 11.627449
| 0.095699
| -0.291953
| 0.497969
| 436.677
| 388.293
| 436.35526
| 180
| 0
| 0.060182
| -0.396099
| 0.396099
| 0.060182
| 0.903226
| 1.645161
| 2.354839
| 16.275002
| 9.427674
| 2.651688
| -2.632198
| 2.679518
| -2.619554
| 5.139347
| -0.206566
| 3.081759
| 1.524009
| 624.357691
| 22.551677
| 20.340532
| 20.340532
| 14.6231
| 13.274767
| 13.274767
| 12.721631
| 12.721631
| 11.188753
| 11.188753
| 9.212455
| 9.212455
| -0.16
| 8,260,406.473329
| 23.980117
| 8.889221
| 3.917081
| 189.381356
| 20.42611
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.536592
| 103.621896
| 6.606882
| 18.311899
| 20.42611
| 0
| 0
| 0
| 52.255323
| 110.215064
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.344891
| 0
| 52.255323
| 91.903165
| 0
| 0
| 0
| 0
| 80.92
| 0
| 20.42611
| 0
| 35.748762
| 41.425342
| 51.366573
| 12.841643
| 0
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 42.570301
| 0.052686
| 2.93165
| 0
| 9.272927
| 9.505769
| 0
| 1
| 31
| 4
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 4
| 4
| 6
| 4
| 0
| 4
| 4
| 4.3826
| 123.2682
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO
|
139
| 12.054575
| 12.054575
| 0.730884
| -5.503409
| 0.156765
| 534.26
| 514.1
| 534.028806
| 192
| 0
| 0.483058
| -0.387419
| 0.483058
| 0.387419
| 1.058824
| 1.735294
| 2.382353
| 31.270371
| 10.081156
| 2.473402
| -2.308494
| 2.61003
| -2.507169
| 7.607621
| -0.208985
| 3.003018
| 1.599155
| 1,119.416563
| 25.421921
| 16.717771
| 18.506626
| 15.704815
| 9.239929
| 12.230819
| 7.064768
| 10.061206
| 4.630017
| 7.230477
| 2.976828
| 5.145929
| -1.63
| 16,666,464.203197
| 26.96576
| 10.158035
| 6.130497
| 187.635346
| 39.686659
| 37.126714
| 18.301173
| 0
| 5.559267
| 21.335138
| 28.187647
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 6.606882
| 66.969418
| 21.428639
| 0
| 9.551078
| 0
| 43.03776
| 13.213764
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 95.570878
| 36.756485
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 273.6
| 88.929173
| 53.726641
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 18.094989
| 4.736863
| 47.509352
| 0
| 55.47063
| 39.259333
| -1.727565
| -0.947277
| 0.934626
| -11.82214
| -1.800251
| -10.932264
| 0.642857
| 34
| 7
| 18
| 0
| 2
| 2
| 0
| 1
| 1
| 15
| 7
| 20
| 8
| 0
| 2
| 2
| 3
| -3.9464
| 101.7795
| 0
| 4
| 4
| 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
| 0
| 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
|
C1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O
|
140
| 9.930184
| 9.930184
| 0.263735
| -1.033713
| 0.59718
| 251.246
| 238.142
| 251.101839
| 96
| 0
| 0.167138
| -0.387528
| 0.387528
| 0.167138
| 1.277778
| 2.055556
| 2.722222
| 16.554228
| 10.138974
| 2.414859
| -2.157825
| 2.309018
| -2.298062
| 5.806577
| -0.029924
| 2.876716
| 2.080576
| 585.896881
| 12.861443
| 9.632982
| 9.632982
| 8.592224
| 5.539249
| 5.539249
| 4.295912
| 4.295912
| 3.138325
| 3.138325
| 2.113648
| 2.113648
| -1.77
| 20,439.065521
| 11.327785
| 3.869795
| 1.465203
| 102.051926
| 20.683585
| 24.051954
| 17.692941
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 6.923737
| 0
| 12.431286
| 14.949918
| 16.981741
| 0
| 19.519035
| 0
| 31.463538
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 48.043989
| 4.736863
| 0
| 13.151638
| 12.65464
| 0
| 11.163878
| 0
| 119.31
| 24.5398
| 10.213055
| 0
| 5.817863
| 11.163878
| 0
| 12.65464
| 11.490837
| 0
| 14.951936
| 10.47053
| 7.046296
| 0
| 11.989546
| 19.626107
| 6.590036
| 0.263735
| 0
| -0.373211
| 1.690824
| 0
| 0.5
| 18
| 4
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 3
| 8
| 1
| 0
| 1
| 1
| 3
| -0.9524
| 61.333
| 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
|
CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
|
141
| 12.331835
| 12.331835
| 0.060326
| -1.328338
| 0.213131
| 473.446
| 450.262
| 473.165896
| 180
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.264706
| 1.970588
| 2.588235
| 16.371512
| 10.102977
| 2.292893
| -2.338087
| 2.2494
| -2.495053
| 5.965468
| -0.140129
| 2.792683
| 1.616786
| 1,148.949793
| 24.827698
| 17.777325
| 17.777325
| 16.18878
| 10.159428
| 10.159428
| 7.453157
| 7.453157
| 5.133263
| 5.133263
| 3.403936
| 3.403936
| -4.62
| 26,473,804.912784
| 24.030936
| 10.331189
| 5.590554
| 191.716772
| 41.780976
| 11.859704
| 5.687386
| 12.358435
| 5.90718
| 17.497877
| 19.178149
| 4.794537
| 4.983979
| 0
| 0
| 30.68629
| 30.761172
| 6.041841
| 29.391204
| 47.39686
| 0
| 15.284746
| 0
| 24.925325
| 34.356667
| 40.182724
| 0
| 0
| 32.14321
| 23.140975
| 0
| 0
| 69.610092
| 14.383612
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 219.84
| 41.90956
| 29.079213
| 0
| 30.164755
| 24.460101
| 0
| 17.032644
| 12.132734
| 0
| 25.918323
| 10.840195
| 0
| 0
| 65.683049
| 26.301012
| 5.7442
| -2.910293
| 4.363924
| -0.100898
| 0.585673
| 0
| 0.3
| 34
| 8
| 14
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 7
| 14
| 10
| 0
| 0
| 0
| 3
| -0.7311
| 120.7823
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
142
| 10.643948
| 10.643948
| 0.150228
| -1.032868
| 0.615141
| 220.228
| 208.132
| 220.084792
| 84
| 0
| 0.320317
| -0.507941
| 0.507941
| 0.320317
| 1.5
| 2.25
| 2.9375
| 16.367604
| 10.05708
| 2.143406
| -2.042783
| 2.230698
| -2.316139
| 5.851365
| -0.137989
| 2.607276
| 2.37484
| 533.009239
| 11.706742
| 8.473884
| 8.473884
| 7.575387
| 4.850532
| 4.850532
| 3.692655
| 3.692655
| 2.50803
| 2.50803
| 1.659511
| 1.659511
| -2.01
| 5,230.195599
| 10.505888
| 3.861865
| 1.848455
| 91.506935
| 20.930701
| 11.791353
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 23.762553
| 23.52059
| 0
| 15.007592
| 16.87223
| 0
| 4.983979
| 5.733667
| 12.462662
| 0
| 29.959396
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 27.208179
| 11.215359
| 0
| 5.563451
| 24.395945
| 0
| 10.902925
| 0
| 99.34
| 12.011146
| 9.901065
| 0
| 12.170333
| 0
| 16.466376
| 0
| 24.395945
| 0
| 4.983979
| 10.840195
| 0
| 0
| 13.644016
| 18.8803
| 7.105462
| -0.882639
| 3.969436
| 1.950093
| 0
| 0
| 0.181818
| 16
| 5
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 4
| 5
| 3
| 0
| 0
| 0
| 2
| 0.8279
| 59.2787
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
|
143
| 10.416704
| 10.416704
| 0.927778
| -2.149722
| 0.364346
| 192.123
| 184.059
| 192.027003
| 74
| 0
| 0.371757
| -0.479253
| 0.479253
| 0.371757
| 1.076923
| 1.538462
| 1.846154
| 16.413473
| 10.086772
| 2.273526
| -2.105804
| 1.998567
| -2.360372
| 6.323181
| -0.156429
| 2.018378
| 4.147143
| 233.137266
| 10.593858
| 6.375407
| 6.375407
| 5.857948
| 3.209794
| 3.209794
| 2.282876
| 2.282876
| 1.250549
| 1.250549
| 0.553469
| 0.553469
| -1.47
| 442.02479
| 11.53
| 4.529841
| 3.629069
| 72.225463
| 20.42611
| 0
| 6.103966
| 5.783245
| 0
| 11.938611
| 4.794537
| 9.589074
| 0
| 0
| 0
| 0
| 6.420822
| 6.103966
| 34.809721
| 17.721856
| 0
| 0
| 0
| 18.628754
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 50.355898
| 14.383612
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 132.13
| 36.35061
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.377577
| 33.620082
| 0
| -4.851734
| 0
| -4.979259
| 0
| 0
| 0.5
| 13
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -2.1634
| 36.9092
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)O)O)O)C(=O)C(=O)O
|
144
| 12.331835
| 12.331835
| 0.038808
| -1.299634
| 0.260222
| 459.463
| 434.263
| 459.186632
| 176
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.272727
| 1.969697
| 2.606061
| 16.37146
| 10.103125
| 2.267051
| -2.352625
| 2.24613
| -2.480668
| 5.964997
| -0.140088
| 2.751732
| 1.582018
| 1,101.07261
| 24.120591
| 17.791727
| 17.791727
| 15.650775
| 10.112741
| 10.112741
| 7.551383
| 7.551383
| 5.268538
| 5.268538
| 3.430007
| 3.430007
| -4.29
| 15,536,332.870424
| 23.37473
| 9.889514
| 5.695363
| 187.55525
| 41.780976
| 17.54709
| 0
| 5.948339
| 11.466447
| 11.938611
| 14.383612
| 4.794537
| 4.983979
| 0
| 0
| 30.68629
| 37.808844
| 6.041841
| 24.596666
| 40.986765
| 0
| 15.284746
| 0
| 24.925325
| 41.404339
| 40.182724
| 0
| 0
| 32.14321
| 23.140975
| 0
| 0
| 70.247669
| 9.589074
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 202.77
| 29.446898
| 24.284676
| 0
| 30.395275
| 24.594762
| 5.687386
| 12.132734
| 19.180406
| 4.89991
| 25.918323
| 10.840195
| 0
| 0
| 54.813968
| 26.590166
| 6.499918
| -2.495994
| 5.031328
| -0.585885
| 1.025673
| 1.787492
| 0.35
| 33
| 8
| 13
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 7
| 13
| 9
| 0
| 0
| 0
| 3
| -0.2577
| 120.6423
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 2
| 4
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
145
| 11.69628
| 11.69628
| 0.302956
| -1.206678
| 0.410321
| 350.233
| 333.097
| 351.033342
| 112
| 0
| null | null | null | null | 1.5
| 2.2
| 2.75
| null | null | null | null | null | null | null | null | 2.695153
| 2.37405
| 537.280149
| 14.861443
| 10.800743
| 12.677319
| 9.489601
| 6.073009
| 7.011298
| 4.537751
| 5.376981
| 3.160649
| 3.854987
| 2.11001
| 2.660476
| -0.800519
| 32,441.553946
| 15.585727
| 6.314506
| 2.793037
| 122.77224
| 0
| 0
| 0
| 0
| 0
| 122.513075
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.056445
| 20.735553
| 0
| 14.867867
| 0
| 31.084557
| 13.654554
| 22.114099
| 0
| 0
| 15.59888
| 0
| 0
| 0
| 72.849842
| 11.281619
| 0
| 11.791353
| 10.991381
| 0
| 0
| 0
| 116.84
| 31.146682
| 15.007592
| 0
| 5.559267
| 16.831033
| 0
| 10.763943
| 7.047672
| 0
| 26.313495
| 9.84339
| 7.188336
| 2.116231
| 15.547728
| 31.688096
| 0.05371
| 0
| 0
| -2.635475
| -0.075851
| 1.700557
| 0.636364
| 20
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 9
| 4
| 0
| 1
| 1
| 2
| -3.8997
| 71.0531
| 0
| 3
| 3
| 0
| 0
| 2
| 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
| 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
|
CNCC1=CN(C(=NC1=O)[SeH])C2C(C(C(O2)CO)O)O
|
146
| 11.657391
| 11.657391
| 0.059901
| -1.245567
| 0.318316
| 303.34
| 286.204
| 303.088892
| 112
| 0
| 0.277615
| -0.393567
| 0.393567
| 0.277615
| 1.5
| 2.2
| 2.75
| 32.116931
| 10.12634
| 2.432594
| -2.201387
| 2.29907
| -2.33523
| 7.796406
| -0.057726
| 2.695153
| 2.37405
| 537.280149
| 14.861443
| 10.800743
| 11.69517
| 9.489601
| 6.073009
| 6.520223
| 4.537751
| 4.937751
| 3.160649
| 3.491589
| 2.11001
| 2.372377
| -0.97
| 32,441.553946
| 15.419431
| 6.204845
| 2.73093
| 119.992132
| 25.373234
| 18.311899
| 11.384338
| 0
| 5.559267
| 0
| 9.361637
| 0
| 4.983979
| 12.628789
| 0
| 7.047672
| 18.305051
| 6.606882
| 20.056445
| 12.628789
| 0
| 14.867867
| 0
| 36.240993
| 13.654554
| 22.114099
| 0
| 0
| 10.876055
| 0
| 0
| 12.628789
| 56.837113
| 11.281619
| 0
| 11.791353
| 16.147817
| 0
| 0
| 0
| 116.84
| 36.705949
| 15.007592
| 0
| 5.156436
| 12.108208
| 0
| 10.763943
| 7.047672
| 0
| 22.929556
| 9.84339
| 6.738466
| 4.083336
| 15.400814
| 31.666117
| -0.045943
| 0
| 0
| -2.849904
| -0.122698
| 1.685366
| 0.636364
| 20
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 5
| 9
| 4
| 0
| 1
| 1
| 2
| -2.1371
| 71.5221
| 0
| 3
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CNCC1=CN(C(=NC1=O)S)C2C(C(C(O2)CO)O)O
|
147
| 10.147557
| 10.147557
| 0.266156
| -1.040982
| 0.686212
| 297.34
| 282.22
| 297.08956
| 108
| 0
| 0.167138
| -0.387483
| 0.387483
| 0.167138
| 1.35
| 2.15
| 2.9
| 32.166364
| 10.13635
| 2.434419
| -2.158776
| 2.323501
| -2.320814
| 7.981534
| -0.028839
| 2.968928
| 1.973314
| 621.124446
| 14.275656
| 10.748337
| 11.564833
| 9.630229
| 6.067071
| 7.460918
| 4.584587
| 5.495271
| 3.329371
| 3.991238
| 2.317198
| 2.921476
| -1.42
| 56,629.33636
| 13.557909
| 5.167886
| 2.025067
| 118.539978
| 20.683585
| 24.051954
| 17.692941
| 0
| 0
| 0
| 4.5671
| 14.951936
| 11.761885
| 0
| 0
| 6.255769
| 5.752854
| 12.431286
| 14.949918
| 28.743626
| 0
| 19.519035
| 0
| 24.5398
| 17.74229
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 11.761885
| 60.052612
| 4.736863
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 119.31
| 24.5398
| 10.213055
| 0
| 5.817863
| 16.916732
| 0
| 12.65464
| 16.328985
| 6.255769
| 14.951936
| 10.47053
| 7.290648
| 1.543414
| 12.097208
| 20.152508
| 6.643168
| 0.86187
| 0
| 1.57785
| 0
| 0
| 0.545455
| 20
| 4
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 3
| 9
| 3
| 0
| 1
| 1
| 3
| -0.6093
| 74.041
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
|
148
| 10.298969
| 10.298969
| 0.531543
| -4.597737
| 0.334084
| 229.125
| 217.029
| 229.035138
| 84
| 0
| 0.469171
| -0.387443
| 0.469171
| 0.387443
| 1.357143
| 1.928571
| 2.285714
| 31.204461
| 10.135858
| 2.411276
| -2.139543
| 2.363544
| -2.366843
| 7.45829
| -0.019691
| 2.282788
| 2.438707
| 242.234653
| 10.930721
| 7.054671
| 7.949098
| 6.310349
| 3.783207
| 5.313504
| 2.906678
| 4.146031
| 1.806335
| 2.291755
| 1.085519
| 1.426634
| -0.05
| 974.750331
| 12.021685
| 4.213447
| 2.973905
| 79.486715
| 30.470408
| 24.5398
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 33.825536
| 7.822697
| 0
| 0
| 5.733667
| 24.5398
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 51.14656
| 13.825658
| 0
| 0
| 0
| 0
| 0
| 0
| 142.47
| 38.969379
| 9.671576
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 25.363881
| 19.184941
| 0
| 16.707989
| 18.353201
| 5.216558
| 0
| 0
| -4.694521
| -0.531543
| -4.597737
| 1
| 14
| 6
| 8
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 5
| 9
| 3
| 0
| 1
| 1
| 1
| -2.4989
| 42.8581
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)N)O)O)OP(=O)(O)O
|
149
| 11.272936
| 11.272936
| 0.302618
| -4.735461
| 0.204737
| 314.187
| 299.067
| 314.051517
| 116
| 0
| 0.469171
| -0.38742
| 0.469171
| 0.38742
| 1.35
| 2
| 2.55
| 31.204462
| 10.12891
| 2.436844
| -2.157288
| 2.365104
| -2.460677
| 7.458297
| -0.127453
| 2.610181
| 2.49011
| 399.408786
| 15.336499
| 10.078274
| 10.972702
| 9.242201
| 5.424158
| 6.954454
| 3.928929
| 5.168282
| 2.418591
| 2.904012
| 1.520212
| 1.861328
| -1.07
| 18,326.083345
| 16.982826
| 7.086332
| 5.133241
| 112.664419
| 35.370318
| 18.311899
| 6.227901
| 12.317275
| 0
| 7.822697
| 14.112822
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.151638
| 43.414611
| 20.139972
| 0
| 10.633577
| 0
| 24.5398
| 13.151638
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 7.822697
| 70.008592
| 23.414733
| 0
| 0
| 0
| 0
| 0
| 0
| 174.65
| 44.876559
| 24.367177
| 0
| 6.544756
| 6.410095
| 0
| 0
| 0
| 0
| 15.157324
| 14.523686
| 19.680152
| 0
| 38.298367
| 23.448111
| 0
| -0.676013
| 0
| -5.193021
| -1.016581
| -4.735461
| 0.75
| 20
| 6
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 12
| 7
| 0
| 1
| 1
| 1
| -3.5954
| 60.8801
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 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)NC(=O)CNC=O)O)O)OP(=O)(O)O
|
150
| 10.979186
| 10.979186
| 0.32706
| -4.697572
| 0.281803
| 286.177
| 271.057
| 286.056602
| 106
| 0
| 0.469171
| -0.38742
| 0.469171
| 0.38742
| 1.388889
| 2
| 2.5
| 31.204462
| 10.129043
| 2.436042
| -2.152002
| 2.365051
| -2.4539
| 7.458295
| -0.125702
| 2.532809
| 2.529817
| 346.337177
| 13.922285
| 9.170026
| 10.064453
| 8.242201
| 4.954475
| 6.484772
| 3.634301
| 4.873654
| 2.258034
| 2.743454
| 1.393742
| 1.734858
| -0.58
| 6,896.83951
| 15.477405
| 6.04214
| 4.264617
| 101.927984
| 35.787197
| 18.311899
| 6.227901
| 5.90718
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.151638
| 38.620074
| 13.729877
| 0
| 5.316789
| 5.733667
| 24.5398
| 13.151638
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 7.822697
| 63.598496
| 18.620196
| 0
| 0
| 0
| 0
| 0
| 0
| 171.57
| 44.876559
| 19.57264
| 0
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 9.840536
| 20.257354
| 19.610848
| 0
| 27.944104
| 21.23145
| 5.041245
| -0.608513
| 0
| -5.261467
| -0.95454
| -4.697572
| 0.857143
| 18
| 7
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 11
| 5
| 0
| 1
| 1
| 1
| -3.3827
| 55.8678
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NC(=O)CN)O)O)OP(=O)(O)O
|
151
| 10.577791
| 10.577791
| 0.215562
| -4.670315
| 0.403199
| 295.188
| 281.076
| 295.056936
| 108
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.473684
| 2.157895
| 2.684211
| 31.204462
| 10.128633
| 2.443882
| -2.167091
| 2.381392
| -2.332574
| 7.458295
| -0.051031
| 2.827767
| 2.065346
| 488.442041
| 14.206742
| 9.603799
| 10.498226
| 8.793512
| 5.283627
| 6.813923
| 4.058402
| 5.297755
| 2.714363
| 3.199783
| 1.794711
| 2.135827
| -1
| 17,769.687368
| 14.409972
| 5.174792
| 3.122449
| 107.182589
| 30.470408
| 24.129762
| 6.227901
| 0
| 0
| 7.822697
| 9.090847
| 9.549027
| 0
| 0
| 0
| 0
| 0
| 19.131046
| 33.825536
| 13.64056
| 0
| 9.551078
| 0
| 24.5398
| 12.340549
| 12.524164
| 0
| 0
| 5.733667
| 5.817863
| 0
| 7.822697
| 54.469737
| 13.825658
| 0
| 6.227901
| 12.524164
| 0
| 0
| 0
| 160.29
| 38.969379
| 14.778103
| 0
| 5.817863
| 0
| 0
| 17.091263
| 0
| 0
| 9.507726
| 20.257354
| 21.398331
| 0
| 20.90177
| 19.556689
| 5.588658
| 0.215562
| 0
| -2.123241
| -0.561898
| -4.670315
| 0.625
| 19
| 6
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 5
| 11
| 4
| 0
| 1
| 1
| 2
| -1.8062
| 60.5591
| 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
| 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(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
|
152
| 10.53735
| 10.53735
| 0.051013
| -4.708628
| 0.120826
| 313.203
| 297.075
| 313.067501
| 116
| 0
| 0.469171
| -0.387418
| 0.469171
| 0.387418
| 1.45
| 2.1
| 2.65
| 31.204462
| 10.132299
| 2.431973
| -2.138593
| 2.367418
| -2.350268
| 7.458297
| -0.108826
| 2.610181
| 2.594489
| 412.526165
| 15.336499
| 10.19459
| 11.089017
| 9.242201
| 5.451839
| 6.982136
| 3.951815
| 5.191167
| 2.403758
| 2.889179
| 1.499221
| 1.840337
| -1.07
| 18,326.083345
| 16.982826
| 7.086332
| 5.133241
| 113.188248
| 35.787197
| 24.147519
| 6.227901
| 6.410095
| 0
| 7.822697
| 9.318284
| 9.557453
| 0
| 0
| 0
| 0
| 0
| 13.151638
| 38.620074
| 20.068412
| 0
| 5.316789
| 10.726072
| 24.5398
| 13.151638
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 7.822697
| 69.937032
| 18.620196
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 183.93
| 38.969379
| 19.57264
| 0
| 12.380376
| 6.410095
| 0
| 0
| 0
| 0
| 14.83294
| 20.257354
| 19.79977
| 0
| 30.870054
| 21.518841
| 5.436019
| -0.051013
| 0
| -4.861909
| -0.697579
| -4.708628
| 0.75
| 20
| 7
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 12
| 7
| 0
| 1
| 1
| 1
| -3.3544
| 64.3598
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 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
| 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)N=C(CNC=O)N)O)O)OP(=O)(O)O
|
153
| 10.400993
| 10.400993
| 0.087963
| -1.211806
| 0.481895
| 170.128
| 164.08
| 170.04399
| 64
| 0
| 0.355741
| -0.476465
| 0.476465
| 0.355741
| 1.666667
| 2.333333
| 2.833333
| 16.366697
| 10.424622
| 2.12636
| -1.960348
| 2.072336
| -2.205919
| 5.962037
| 0.069211
| 2.333796
| 2.913034
| 318.248163
| 9.137828
| 5.865624
| 5.865624
| 5.609061
| 2.941011
| 2.941011
| 1.920547
| 1.920547
| 1.094807
| 1.094807
| 0.66878
| 0.66878
| -2.05
| 536.772968
| 8.050503
| 2.906758
| 1.509438
| 66.597127
| 15.824173
| 0
| 11.511791
| 0
| 0
| 12.00042
| 5.316789
| 14.573053
| 0
| 0
| 0
| 0
| 0
| 6.32732
| 14.695602
| 17.818283
| 0
| 9.967957
| 5.733667
| 0
| 5.316789
| 12.021248
| 0
| 0
| 11.050456
| 10.6124
| 0
| 0
| 27.074904
| 0
| 0
| 10.488465
| 6.32732
| 0
| 0
| 0
| 121.1
| 12.00042
| 9.589074
| 0
| 11.511791
| 0
| 6.32732
| 0
| 0
| 0
| 15.284746
| 10.840195
| 0
| 0
| 26.56566
| 10.554436
| 4.555644
| -1.299769
| -0.856852
| 1.147546
| 0
| 0
| 0
| 12
| 5
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 4
| 7
| 2
| 0
| 0
| 0
| 1
| -0.4015
| 38.7531
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
|
C1=NC(=C(N1)C(=O)O)NC(=O)N
|
154
| 4.034537
| 4.034537
| 0.903935
| 0.903935
| 0.538744
| 136.158
| 128.094
| 136.074896
| 52
| 0
| 0.15242
| -0.379037
| 0.379037
| 0.15242
| 1.3
| 2.2
| 3.1
| 15.108858
| 10.361922
| 2.055779
| -2.163951
| 2.173407
| -2.208553
| 5.639716
| 0.998763
| 2.050414
| 2.414292
| 209.944355
| 6.811555
| 5.463341
| 5.463341
| 4.966326
| 3.243985
| 3.243985
| 2.138575
| 2.138575
| 1.445152
| 1.445152
| 0.977928
| 0.977928
| -1.32
| 348.570462
| 5.463758
| 2.131452
| 0.774606
| 58.694477
| 10.633577
| 6.32732
| 5.817863
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 0
| 13.089513
| 11.88423
| 0
| 11.505249
| 0
| 9.967957
| 0
| 0
| 23.72309
| 12.524164
| 0
| 0
| 10.633577
| 11.505249
| 0
| 0
| 23.05747
| 0
| 0
| 0
| 12.524164
| 0
| 0
| 0
| 49.84
| 0
| 0
| 0
| 0
| 0
| 24.594762
| 0
| 12.524164
| 0
| 20.601534
| 0
| 0
| 0
| 7.918935
| 6.324074
| 0.994213
| 0.903935
| 0
| 3.312824
| 1.879352
| 0
| 0.333333
| 10
| 2
| 4
| 0
| 1
| 1
| 0
| 1
| 1
| 4
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| 0.314
| 39.0114
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CNC2=NC=NC=C2N1
|
155
| 10.516241
| 10.516241
| 1.037137
| -2.258796
| 0.309274
| 194.139
| 184.059
| 194.042653
| 76
| 0
| 0.334891
| -0.479251
| 0.479251
| 0.334891
| 1.076923
| 1.538462
| 1.846154
| 16.420069
| 10.050695
| 2.331573
| -2.174839
| 2.0112
| -2.46193
| 5.852679
| -0.160787
| 2.122578
| 4.32321
| 201.159448
| 10.593858
| 6.491722
| 6.491722
| 5.91279
| 3.32025
| 3.32025
| 2.342932
| 2.342932
| 1.385725
| 1.385725
| 0.602736
| 0.602736
| -1.02
| 507.296251
| 11.98
| 4.873487
| 3.070999
| 72.858175
| 25.532637
| 18.814815
| 11.887211
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 35.121711
| 11.75255
| 0
| 0
| 0
| 18.311899
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 62.203968
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 135.29
| 36.671331
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.532637
| 0
| 0
| 20.577445
| 42.720026
| 0
| -2.925843
| 0
| -6.501157
| -1.037137
| 0
| 0.666667
| 13
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 7
| 5
| 0
| 0
| 0
| 0
| -3.2849
| 37.749
| 1
| 4
| 4
| 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(=O)C(C(C(C(=O)O)O)O)O)O
|
156
| 12.091903
| 12.091903
| 0.053527
| -0.800751
| 0.370103
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.28
| 2.04
| 2.72
| 16.365285
| 9.897824
| 2.386092
| -2.163384
| 2.33045
| -2.184129
| 5.844158
| -0.136657
| 2.817703
| 2.477208
| 468.706971
| 18.65649
| 15.140901
| 15.140901
| 11.951596
| 9.392383
| 9.392383
| 6.862732
| 6.862732
| 4.709842
| 4.709842
| 3.215436
| 3.215436
| -1.46
| 271,685.710636
| 21.582481
| 11.984622
| 8.453347
| 149.993859
| 15.319582
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 50.490282
| 25.683286
| 24.677455
| 12.207933
| 24.908657
| 11.75255
| 0
| 0
| 11.835812
| 76.919065
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 39.280065
| 9.589074
| 11.835812
| 64.711132
| 24.30408
| 0
| 0
| 0
| 94.83
| 18.177238
| 19.802129
| 0
| 30.4607
| 25.683286
| 19.262465
| 0
| 12.15204
| 12.15204
| 6.923737
| 5.106527
| 0
| 0
| 22.540396
| 28.681361
| 0
| -1.259437
| 0
| 12.090751
| 2.113596
| 0
| 0.7
| 25
| 3
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 5
| 12
| 1
| 0
| 1
| 1
| 3.2511
| 97.1434
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
|
157
| 10.536154
| 10.536154
| 0.023838
| -0.769974
| 0.414211
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302851
| -0.494673
| 0.494673
| 0.302851
| 1.36
| 2.16
| 2.88
| 16.500552
| 9.902366
| 2.464334
| -2.155993
| 2.451368
| -2.175699
| 5.660694
| -0.136612
| 3.061748
| 1.825587
| 484.478185
| 18.23384
| 15.140901
| 15.140901
| 12.007239
| 9.628085
| 9.628085
| 7.309116
| 7.309116
| 5.255365
| 5.255365
| 3.856048
| 3.856048
| -1.33
| 411,006.021782
| 19.987708
| 9.974039
| 6.154717
| 149.940051
| 20.056445
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 38.338242
| 25.338485
| 31.098277
| 17.967098
| 24.850982
| 5.969305
| 0
| 0
| 11.835812
| 83.023031
| 0
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 39.600787
| 9.5314
| 11.835812
| 64.711132
| 23.987225
| 0
| 0
| 0
| 86.99
| 18.177238
| 15.007592
| 0
| 24.3606
| 19.262465
| 37.863273
| 0
| 0
| 18.22806
| 6.923737
| 9.84339
| 5.936615
| 0
| 10.536154
| 28.994371
| 0
| 0.428862
| 0
| 11.961027
| 2.142972
| 0
| 0.75
| 25
| 3
| 5
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 3
| 5
| 10
| 1
| 1
| 2
| 2
| 3.4085
| 95.9524
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O
|
158
| 10.460091
| 10.460091
| 0.064986
| -0.786636
| 0.318917
| 354.487
| 320.215
| 354.240624
| 144
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.16
| 1.92
| 2.6
| 16.365348
| 9.891979
| 2.388479
| -2.193154
| 2.359979
| -2.200608
| 5.660612
| -0.136607
| 2.817703
| 2.462441
| 431.80245
| 18.65649
| 15.257216
| 15.257216
| 11.951596
| 9.545811
| 9.545811
| 7.052706
| 7.052706
| 4.911169
| 4.911169
| 3.40501
| 3.40501
| -1.17
| 271,685.710636
| 21.871964
| 12.226633
| 8.655267
| 150.626571
| 20.42611
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 50.490282
| 31.601193
| 18.759549
| 18.311899
| 25.220647
| 5.969305
| 0
| 0
| 11.835812
| 83.023031
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 44.707314
| 4.794537
| 11.835812
| 64.711132
| 24.30408
| 0
| 0
| 0
| 97.99
| 24.281204
| 20.114119
| 0
| 18.256634
| 25.683286
| 25.683286
| 0
| 6.07602
| 18.22806
| 6.923737
| 5.106527
| 0
| 0
| 10.460091
| 38.952058
| 0
| -1.004867
| 0
| 12.302756
| 2.123296
| 0
| 0.75
| 25
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 4
| 5
| 12
| 1
| 0
| 1
| 1
| 3.0429
| 98.1432
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
|
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
|
159
| 11.87408
| 11.87408
| 0.1352
| -5.720175
| 0.138178
| 497.187
| 479.043
| 497.011396
| 172
| 0
| 0.489543
| -0.387572
| 0.489543
| 0.387572
| 1.1
| 1.733333
| 2.333333
| 31.29809
| 10.044331
| 2.417734
| -2.321869
| 2.657995
| -2.601219
| 7.661527
| -0.121573
| 2.551217
| 1.972601
| 887.47124
| 22.905413
| 14.578052
| 17.261334
| 13.584736
| 7.670124
| 12.191311
| 5.793542
| 10.213512
| 3.424588
| 7.227208
| 2.2842
| 5.319891
| -1.1
| 1,293,502.837247
| 25.163084
| 9.178318
| 7.246874
| 166.793778
| 35.520369
| 18.373708
| 12.001395
| 0
| 5.90718
| 23.468091
| 24.944266
| 18.68755
| 8.621263
| 0
| 0
| 0
| 6.544756
| 12.318567
| 61.421393
| 41.046511
| 0
| 10.633577
| 15.718477
| 24.415549
| 13.151638
| 0
| 0
| 0
| 16.367245
| 0
| 0
| 23.468091
| 84.932308
| 31.634692
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 292.15
| 60.397702
| 33.596148
| 0
| 18.215996
| 0
| 0
| 0
| 0
| 0
| 33.763397
| 20.413902
| 44.580777
| 0
| 54.931352
| 24.982963
| 5.255672
| -0.767466
| -1.110033
| -4.559411
| -1.311534
| -16.752321
| 0.666667
| 30
| 10
| 18
| 0
| 2
| 2
| 0
| 0
| 0
| 13
| 9
| 21
| 9
| 0
| 0
| 0
| 2
| -3.7651
| 94.6091
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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(=NC2C(N1)N=C(NC2=O)N)C(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
|
160
| 11.369907
| 11.369907
| 0.154074
| -0.953472
| 0.575102
| 216.262
| 204.166
| 216.056863
| 78
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.642857
| 2.214286
| 2.714286
| 32.166906
| 9.964549
| 2.621403
| -2.409395
| 2.495406
| -2.682418
| 8.013105
| -0.158553
| 2.335056
| 2.31655
| 317.708253
| 10.671208
| 7.928573
| 8.74507
| 6.359878
| 4.344378
| 5.224031
| 4.123929
| 5.894814
| 2.716089
| 4.308672
| 2.0416
| 3.609482
| -0.75
| 1,179.203452
| 9.791705
| 2.636439
| 1.007579
| 85.622296
| 15.740105
| 17.457554
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 11.761885
| 0
| 13.847474
| 4.747022
| 0
| 14.695602
| 23.63837
| 0
| 4.89991
| 5.733667
| 36.052051
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 44.087499
| 9.589074
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 83.63
| 22.800009
| 9.589074
| 0
| 11.281053
| 0
| 0
| 16.661795
| 0
| 13.847474
| 0
| 10.840195
| -0.458056
| 1.465139
| 23.767729
| 8.872877
| 5.585691
| -1.203032
| -1.269977
| 0
| 3.656296
| 0
| 0.75
| 14
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 6
| 1
| 0
| 2
| 2
| 2
| -0.5394
| 51.7032
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
|
161
| 12.673182
| 12.673182
| 0.02261
| -5.583782
| 0.045138
| 909.695
| 863.327
| 909.178203
| 328
| 0
| 0.480708
| -0.48123
| 0.48123
| 0.480708
| 0.982759
| 1.655172
| 2.327586
| 32.166581
| 9.868617
| 2.500391
| -2.295615
| 2.609079
| -2.461773
| 8.13171
| -0.137473
| 3.673942
| 1.43864
| 1,900.321402
| 43.476116
| 30.965195
| 34.464973
| 26.91094
| 17.175367
| 22.682152
| 13.244186
| 18.632242
| 8.036374
| 12.070434
| 5.089559
| 8.639047
| -2.97
| 923,928,022,793.2042
| 49.392693
| 21.518376
| 15.896731
| 333.563989
| 55.997336
| 36.259886
| 22.808218
| 11.814359
| 0
| 29.437397
| 37.31649
| 28.64708
| 4.310631
| 0
| 32.030181
| 12.841643
| 43.519822
| 19.541084
| 90.385258
| 75.110659
| 0
| 30.152612
| 5.41499
| 83.016171
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 133.783201
| 55.492029
| 5.41499
| 58.600305
| 12.65464
| 0
| 11.163878
| 0
| 400.93
| 90.524277
| 62.659995
| 0
| 54.448995
| 25.015318
| 28.983625
| 13.847474
| 0
| 0
| 34.419891
| 24.624552
| 62.048838
| 1.018232
| 97.963807
| 34.834312
| 4.221786
| -2.123851
| 0
| -5.053944
| 0.354735
| -16.430582
| 0.678571
| 58
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 30
| 25
| 0
| 1
| 1
| 3
| -0.3002
| 197.8189
| 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
| 3
| 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)CCCCCC(=O)O)O
|
162
| 10.612306
| 10.612306
| 0.030231
| -1.149317
| 0.314657
| 171.156
| 162.084
| 171.064391
| 66
| 0
| 0.322615
| -0.480086
| 0.480086
| 0.322615
| 1.666667
| 2.25
| 2.666667
| 16.367581
| 10.118286
| 2.130635
| -2.00844
| 1.9359
| -2.301494
| 6.246642
| -0.138257
| 2.002461
| 3.754635
| 232.192809
| 9.560478
| 6.304402
| 6.304402
| 5.574586
| 3.262539
| 3.262539
| 2.194288
| 2.194288
| 1.220666
| 1.220666
| 0.550181
| 0.550181
| -1.52
| 332.408555
| 10.48
| 5.172688
| 4.319928
| 68.603397
| 16.371324
| 6.041841
| 0
| 5.783245
| 0
| 12.183906
| 9.589074
| 0
| 4.789866
| 0
| 0
| 6.420822
| 6.420822
| 0
| 19.485468
| 17.967151
| 0
| 0
| 5.733667
| 18.883484
| 0
| 5.531129
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 33.905385
| 9.589074
| 0
| 12.841643
| 0
| 0
| 5.531129
| 0
| 116.79
| 17.794391
| 9.589074
| 0
| 12.841643
| 6.214601
| 0
| 0
| 0
| 0
| 4.789866
| 16.371324
| 0
| 0
| 23.258287
| 8.305461
| 13.014296
| -1.599132
| -1.040701
| 0.728456
| 0
| 0
| 0.5
| 12
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 6
| 5
| 0
| 0
| 0
| 0
| -0.9518
| 39.5356
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)C=[N+]=[N-])C(C(=O)O)N
|
163
| 10.170767
| 10.170767
| 0.08088
| -1.12154
| 0.420187
| 172.164
| 162.084
| 172.071668
| 66
| 0
| 0.386818
| -0.505398
| 0.505398
| 0.386818
| 1.666667
| 2.25
| 2.666667
| 16.367647
| 10.13975
| 2.120165
| -2.020658
| 2.028428
| -2.293518
| 5.724866
| -0.138185
| 2.002461
| 3.775688
| 230.683034
| 9.560478
| 6.343367
| 6.343367
| 5.574586
| 3.282022
| 3.282022
| 2.219313
| 2.219313
| 1.235437
| 1.235437
| 0.558055
| 0.558055
| -1.61
| 332.408555
| 10.39
| 5.094975
| 4.244434
| 68.92449
| 15.946722
| 6.041841
| 10.735137
| 5.392851
| 0
| 12.16926
| 4.794537
| 0
| 0
| 0
| 0
| 6.420822
| 6.420822
| 0
| 15.007592
| 5.969305
| 5.392851
| 0
| 5.733667
| 18.883484
| 0
| 16.935092
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.224201
| 4.794537
| 5.392851
| 12.841643
| 11.95912
| 0
| 4.975972
| 0
| 111.7
| 12.011146
| 4.794537
| 0
| 18.600808
| 0
| 6.199955
| 0
| 0
| 0
| 4.975972
| 21.339574
| 0
| 0
| 12.728889
| 25.116709
| 5.129945
| -1.321354
| -1.000701
| 1.013178
| 0
| 0
| 0.5
| 12
| 4
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 4
| 0
| 0
| 0
| 0
| 0.43098
| 40.641
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=C[N+]#N)O)C(C(=O)O)N
|
164
| 11.606274
| 11.606274
| 0.043421
| -0.699977
| 0.376903
| 239.235
| 226.131
| 239.101839
| 92
| 0
| 0.246939
| -0.369571
| 0.369571
| 0.246939
| 1.470588
| 2.176471
| 2.823529
| 16.174796
| 10.020167
| 2.397719
| -2.362673
| 2.07953
| -2.700384
| 6.379405
| -0.137241
| 2.269984
| 2.119906
| 418.854388
| 12.576986
| 9.188466
| 9.188466
| 7.986071
| 5.171364
| 5.171364
| 3.974037
| 3.974037
| 2.702986
| 2.702986
| 1.862357
| 1.862357
| -1.8
| 6,417.244855
| 11.678586
| 4.224793
| 2.171195
| 97.016492
| 5.733667
| 12.207616
| 11.7428
| 11.690425
| 0
| 0
| 30.333977
| 4.992405
| 0
| 0
| 0
| 0
| 13.468494
| 6.041841
| 14.383612
| 23.433224
| 0
| 15.950366
| 10.726072
| 25.173194
| 6.544756
| 0
| 0
| 0
| 21.684033
| 0
| 0
| 0
| 48.227438
| 14.383612
| 0
| 6.923737
| 4.992405
| 0
| 0
| 0
| 125.68
| 29.815947
| 14.383612
| 0
| 18.411491
| 0
| 0
| 6.923737
| 0
| 0
| 20.942771
| 5.733667
| 0
| 0
| 38.062519
| 8.060355
| 5.404039
| -1.410922
| -1.390394
| -0.500224
| 1.441294
| 0
| 0.555556
| 17
| 5
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 7
| 4
| 8
| 2
| 0
| 1
| 1
| 2
| -3.1549
| 57.9555
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C(=O)C1CNC2C(N1)C(=O)NC(=N2)N
|
165
| 4.174259
| 4.174259
| 0.72338
| 0.72338
| 0.443909
| 134.142
| 128.094
| 134.059246
| 50
| 0
| 0.175765
| -0.277877
| 0.277877
| 0.175765
| 1.2
| 2.1
| 3
| 14.951142
| 10.487927
| 1.926788
| -1.944249
| 1.724744
| -2.324779
| 4.818482
| 0.820408
| 2.050414
| 2.843098
| 308.010603
| 6.811555
| 5.357768
| 5.357768
| 4.966326
| 3.116548
| 3.116548
| 1.995029
| 1.995029
| 1.316325
| 1.316325
| 0.875538
| 0.875538
| -1.32
| 348.570462
| 5.463758
| 2.131452
| 0.774606
| 57.385397
| 0
| 11.684551
| 5.487707
| 0
| 0
| 0
| 9.984809
| 9.967957
| 0
| 0
| 0
| 0
| 0
| 19.286356
| 0
| 0
| 0
| 9.967957
| 9.984809
| 0
| 13.089513
| 23.369101
| 0
| 0
| 10.844937
| 0
| 0
| 0
| 23.05747
| 0
| 0
| 0
| 22.508973
| 0
| 0
| 0
| 50.5
| 0
| 0
| 0
| 0
| 0
| 23.93445
| 6.32732
| 6.196844
| 0
| 19.952767
| 0
| 0
| 0
| 16.103287
| 0.813657
| 0.72338
| 0
| 0
| 3.174769
| 1.518241
| 0
| 0.333333
| 10
| 0
| 4
| 0
| 1
| 1
| 0
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| -1.2706
| 34.078
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CN=C2C(=N1)C=NC=N2
|
166
| 10.779596
| 10.779596
| 0.759676
| -4.91815
| 0.181865
| 422.276
| 399.092
| 422.082542
| 160
| 0
| 0.469171
| -0.393566
| 0.469171
| 0.393566
| 0.814815
| 1.444444
| 2
| 31.204462
| 9.968708
| 2.500083
| -2.449051
| 2.369941
| -2.640481
| 7.4583
| -0.354454
| 2.596486
| 2.112126
| 526.227144
| 20.516143
| 13.701094
| 14.595521
| 12.457415
| 7.816621
| 9.346918
| 6.130601
| 7.369954
| 4.206004
| 4.691425
| 2.727093
| 3.068208
| -0.29
| 509,531.778121
| 22.993495
| 9.023337
| 5.405254
| 151.893847
| 59.743104
| 48.831731
| 12.580053
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 68.831899
| 7.822697
| 0
| 0
| 0
| 61.411785
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 120.158063
| 23.299384
| 0
| 0
| 0
| 0
| 0
| 0
| 236.06
| 82.448246
| 40.31074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 23.997412
| 30.250505
| 0
| 17.428993
| 68.14187
| 0
| 0
| 0
| -17.133198
| -1.631132
| -4.91815
| 1
| 27
| 9
| 14
| 0
| 2
| 2
| 0
| 0
| 0
| 12
| 9
| 15
| 6
| 0
| 2
| 2
| 2
| -5.2802
| 79.5297
| 0
| 7
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O
|
167
| 10.349837
| 10.349837
| 0.077793
| -0.842061
| 0.252797
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.916667
| 1.583333
| 2.208333
| 16.3653
| 10.126759
| 2.007654
| -2.0181
| 2.031988
| -2.032086
| 5.66047
| -0.136702
| 2.533028
| 3.80966
| 421.354786
| 18.045759
| 14.680246
| 14.680246
| 11.557749
| 8.804449
| 8.804449
| 5.778252
| 5.778252
| 3.408972
| 3.408972
| 2.016025
| 2.016025
| -1.65
| 129,546.639312
| 22.35
| 16.216344
| 16.715932
| 145.458962
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 32.104108
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 70.498243
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 0
| 58.29031
| 48.608161
| 0
| 0
| 0
| 77.76
| 18.177238
| 15.007592
| 0
| 6.420822
| 19.262465
| 6.420822
| 19.262465
| 36.456121
| 6.07602
| 12.999757
| 5.106527
| 0
| 0
| 10.349837
| 27.866347
| 0
| -0.842061
| 0
| 19.777515
| 2.181695
| 0
| 0.55
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 14
| 0
| 0
| 0
| 0
| 4.1583
| 98.8194
| 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
| 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
| 2
| 0
|
CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
|
168
| 11.771584
| 11.771584
| 0.038468
| -0.972212
| 0.556895
| 314.305
| 300.193
| 314.112738
| 118
| 0
| 0.335181
| -0.477639
| 0.477639
| 0.335181
| 1.347826
| 2.086957
| 2.782609
| 16.365587
| 10.174346
| 2.157199
| -2.17243
| 2.210161
| -2.277799
| 5.968804
| 0.069667
| 2.531471
| 1.724284
| 840.581376
| 16.396977
| 11.959102
| 11.959102
| 11.024877
| 6.800538
| 6.800538
| 4.918444
| 4.918444
| 3.282006
| 3.282006
| 2.14098
| 2.14098
| -3.36
| 176,909.336347
| 14.571987
| 5.793888
| 3.124965
| 129.833946
| 26.457751
| 5.817863
| 5.687386
| 5.948339
| 0
| 11.528572
| 4.794537
| 9.786942
| 4.983979
| 0
| 0
| 24.265468
| 5.687386
| 24.364649
| 9.901065
| 34.821965
| 0
| 9.967957
| 4.992405
| 0
| 29.456757
| 40.182724
| 0
| 0
| 21.926512
| 23.140975
| 0
| 0
| 39.844988
| 0
| 0
| 10.357989
| 34.05241
| 0
| 0
| 0
| 145.49
| 11.528572
| 9.589074
| 0
| 17.199177
| 18.907376
| 11.399071
| 12.132734
| 12.132734
| 0
| 25.593939
| 10.840195
| 0
| 0
| 33.210757
| 15.004495
| 6.875547
| -0.478132
| 6.36424
| 0
| 0.856426
| 0
| 0.142857
| 23
| 6
| 9
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 5
| 9
| 4
| 0
| 0
| 0
| 3
| 0.6604
| 86.7458
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O
|
169
| 11.353704
| 11.353704
| 0.099927
| -0.35375
| 0.462741
| 179.183
| 170.111
| 179.08071
| 68
| 0
| 0.283768
| -0.36925
| 0.36925
| 0.283768
| 1.538462
| 2.307692
| 3
| 16.138351
| 10.232075
| 2.070908
| -1.935443
| 2.103806
| -2.118713
| 5.788038
| 1.078863
| 2.466195
| 2.90409
| 497.042478
| 9.422285
| 6.794619
| 6.794619
| 6.219545
| 3.779165
| 3.779165
| 2.695234
| 2.695234
| 1.870697
| 1.870697
| 1.289357
| 1.289357
| -1.82
| 1,314.481777
| 7.809852
| 2.595646
| 1.074343
| 72.96777
| 21.435292
| 5.647177
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 5.563451
| 12.7416
| 5.386224
| 0
| 16.981741
| 0
| 14.951936
| 5.733667
| 6.544756
| 5.733667
| 22.114099
| 0
| 0
| 17.026602
| 5.948339
| 0
| 0
| 14.951936
| 6.544756
| 0
| 5.563451
| 10.991381
| 0
| 11.033401
| 0
| 113.58
| 0
| 4.794537
| 0
| 11.507606
| 17.578158
| 5.563451
| 0
| 6.196844
| 0
| 14.951936
| 11.467335
| 0
| 0
| 20.53338
| 0.483056
| 11.746371
| 0.099927
| 0
| 1.670324
| 0.300276
| 0
| 0.142857
| 13
| 6
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 4
| 6
| 1
| 0
| 0
| 0
| 2
| -0.7079
| 49.0182
| 0
| 0
| 0
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C2=C(N1)NC(=NC2=O)N)CN
|
170
| 10.18914
| 10.18914
| 0.105851
| -0.105851
| 0.526628
| 384.648
| 340.296
| 384.339216
| 158
| 0
| 0.057752
| -0.392796
| 0.392796
| 0.057752
| 0.964286
| 1.75
| 2.5
| 16.265943
| 9.496672
| 2.563252
| -2.548476
| 2.656391
| -2.46117
| 5.384026
| 0.032253
| 2.989782
| 1.52793
| 642.647727
| 20.104084
| 19.137084
| 19.137084
| 13.253691
| 12.346041
| 12.346041
| 11.808205
| 11.808205
| 9.745769
| 9.745769
| 8.007803
| 8.007803
| -0.56
| 2,160,246.041455
| 20.702258
| 7.603373
| 3.341061
| 173.619449
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 77.1794
| 85.365263
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 40.419511
| 104.930869
| 0
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 40.419511
| 98.826902
| 23.298249
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 10.829981
| 42.431173
| 51.366573
| 11.146209
| 0
| 46.770726
| 0
| 0
| 0
| 0
| 10.18914
| 4.189468
| 4.189733
| 0
| 17.813211
| 12.451781
| 0
| 0.851852
| 28
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 3
| 0
| 3
| 4
| 7.3088
| 119.0288
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
|
171
| 10.998526
| 10.998526
| 0.051227
| -0.779149
| 0.581045
| 187.239
| 170.103
| 187.120843
| 76
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.230769
| 1.769231
| 2.230769
| 16.365147
| 10.067513
| 2.059741
| -2.023355
| 2.037791
| -2.25693
| 5.827045
| -0.136658
| 2.022803
| 3.259186
| 177.698628
| 10.267585
| 7.953945
| 7.953945
| 6.036581
| 4.538321
| 4.538321
| 3.209387
| 3.209387
| 1.821686
| 1.821686
| 0.979904
| 0.979904
| -0.9
| 519.860388
| 12.1
| 6.598164
| 7.46036
| 78.115957
| 10.840195
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 6.420822
| 19.76538
| 12.841643
| 6.041841
| 14.695602
| 11.75255
| 0
| 0
| 5.733667
| 45.069686
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.900918
| 9.589074
| 0
| 39.027845
| 0
| 0
| 0
| 0
| 80.39
| 5.969305
| 9.589074
| 0
| 18.245907
| 12.841643
| 12.841643
| 0
| 6.923737
| 0
| 0
| 10.840195
| 0
| 0
| 21.116146
| 8.323285
| 5.355232
| -0.727922
| -0.389376
| 2.823049
| 1.666252
| 0
| 0.777778
| 13
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 7
| 0
| 0
| 0
| 0
| 0.9378
| 49.3772
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C(=O)CCCCCC(=O)O)N
|
172
| 7.625
| 7.625
| 0.125
| -0.125
| 0.407528
| 62.068
| 56.02
| 62.036779
| 26
| 0
| 0.066227
| -0.393991
| 0.393991
| 0.066227
| 1
| 1.25
| 1.25
| 16.304258
| 10.818324
| 1.575299
| -1.699067
| 1.392607
| -1.845301
| 4.062481
| 0.185939
| 1.370951
| 1.974745
| 6
| 3.414214
| 2.308641
| 2.308641
| 1.914214
| 1.132456
| 1.132456
| 0.447214
| 0.447214
| 0.1
| 0.1
| 0
| 0
| -0.08
| 6.854753
| 3.92
| 2.92
| 1.92
| 24.692661
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.426819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.46
| 0
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 15.25
| 0
| 0
| 0
| 0
| -0.25
| 0
| 1
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| -1.029
| 14.1716
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)O
|
173
| 8.888889
| 8.888889
| 0.972222
| -1.083333
| 0.349774
| 59.044
| 56.02
| 59.013853
| 24
| 0
| 0.038279
| -0.550477
| 0.550477
| 0.038279
| 2
| 2
| 2
| 16.363929
| 10.854985
| 1.459607
| -1.766668
| 1.306449
| -2.15936
| 5.598258
| -0.30171
| 0.811278
| 2.803039
| 27.01955
| 3.57735
| 2.316497
| 2.316497
| 1.732051
| 0.908248
| 0.908248
| 0.491582
| 0.491582
| 0
| 0
| 0
| 0
| -0.53
| 3.245112
| 3.47
| 0.874858
| 1.156009
| 24.059949
| 9.901065
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 5.969305
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 40.13
| 5.969305
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 9.901065
| 0
| 0
| 8.888889
| 8.888889
| 0
| -1.083333
| 0
| 0
| 0.972222
| 0
| 0.5
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| -1.2438
| 10.681
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)[O-]
|
174
| 9
| 9
| 0.833333
| -0.833333
| 0.429883
| 60.052
| 56.02
| 60.021129
| 24
| 0
| 0.299685
| -0.481433
| 0.481433
| 0.299685
| 2
| 2
| 2
| 16.363929
| 10.854985
| 1.650995
| -1.589774
| 1.415654
| -1.777044
| 5.62478
| -0.133929
| 0.811278
| 2.803039
| 27.01955
| 3.57735
| 2.355462
| 2.355462
| 1.732051
| 0.927731
| 0.927731
| 0.519018
| 0.519018
| 0
| 0
| 0
| 0
| -0.53
| 3.245112
| 3.47
| 0.874858
| 1.156009
| 24.059949
| 5.106527
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 9.901065
| 0
| 0
| 9
| 7.416667
| 0
| -0.833333
| 0
| 0
| 1.083333
| 0
| 0.5
| 4
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0.0909
| 13.3098
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)O
|
175
| 8.805556
| 8.805556
| 0.75
| 0.75
| 0.355008
| 44.053
| 40.021
| 44.026215
| 18
| 0
| 0.116405
| -0.303715
| 0.303715
| 0.116405
| 2
| 2
| 2
| 16.128146
| 10.960294
| 1.240992
| -1.234885
| 1.128696
| -1.35803
| 5.439544
| -0.10561
| 0.918296
| 2.187496
| 10.264663
| 2.707107
| 1.985599
| 1.985599
| 1.414214
| 0.813053
| 0.813053
| 0.235702
| 0.235702
| 0
| 0
| 0
| 0
| -0.33
| 2.754888
| 2.67
| 1.67
| 1.67
| 19.265715
| 4.794537
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 4.794537
| 6.286161
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 17.07
| 0
| 0
| 0
| 0
| 0
| 6.286161
| 6.923737
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 8.805556
| 0
| 0
| 0
| 0
| 0.75
| 1.444444
| 0
| 0.5
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0.2052
| 11.738
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=O
|
176
| 9.222222
| 9.222222
| 0.333333
| -0.333333
| 0.401031
| 59.068
| 54.028
| 59.037114
| 24
| 0
| 0.21379
| -0.369921
| 0.369921
| 0.21379
| 2
| 2
| 2
| 16.145299
| 10.787745
| 1.611286
| -1.597225
| 1.32992
| -2.01369
| 5.698924
| -0.115472
| 0.811278
| 2.803039
| 29.01955
| 3.57735
| 2.485599
| 2.485599
| 1.732051
| 0.992799
| 0.992799
| 0.61065
| 0.61065
| 0
| 0
| 0
| 0
| -0.53
| 3.245112
| 3.47
| 0.874858
| 1.156009
| 24.605606
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 4.794537
| 5.90718
| 0
| 0
| 5.733667
| 6.923737
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.90718
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 0
| 0
| 6.923737
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 9.222222
| 0
| 4.472222
| -0.333333
| 0
| 0
| 1.305556
| 0
| 0.5
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| -0.5084
| 14.8684
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)N
|
177
| 9.893519
| 9.893519
| 0.185185
| -0.787037
| 0.487858
| 88.106
| 80.042
| 88.052429
| 36
| 0
| 0.157411
| -0.385639
| 0.385639
| 0.157411
| 1.833333
| 2
| 2
| 16.278995
| 10.296399
| 1.966153
| -1.901701
| 1.764255
| -2.097599
| 5.790165
| -0.123528
| 1.360964
| 3.257586
| 56.568425
| 5.154701
| 3.932812
| 3.932812
| 2.642734
| 1.828348
| 1.828348
| 1.286624
| 1.286624
| 0.58833
| 0.58833
| 0
| 0
| -0.37
| 13.60964
| 5.63
| 1.924764
| 1.905482
| 36.789833
| 5.106527
| 6.103966
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 9.901065
| 5.783245
| 0
| 0
| 0
| 19.951441
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.993739
| 4.794537
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 37.3
| 6.103966
| 4.794537
| 0
| 5.783245
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 9.893519
| 8.280093
| 0
| -0.185185
| 0
| -0.787037
| 2.798611
| 0
| 0.75
| 6
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| -0.0438
| 22.3618
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)C)O
|
178
| 9.444444
| 9.444444
| 0.166667
| 0.166667
| 0.398237
| 58.08
| 52.032
| 58.041865
| 24
| 0
| 0.126268
| -0.300344
| 0.300344
| 0.126268
| 1.5
| 1.5
| 1.5
| 16.136528
| 10.550822
| 1.619125
| -1.557836
| 1.500722
| -1.691321
| 5.717069
| -0.114493
| 0.811278
| 2.803039
| 26.264663
| 3.57735
| 2.908248
| 2.908248
| 1.732051
| 1.204124
| 1.204124
| 0.908248
| 0.908248
| 0
| 0
| 0
| 0
| -0.33
| 3.245112
| 3.67
| 1.044532
| 6.883958
| 25.630657
| 4.794537
| 5.783245
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 4.794537
| 5.783245
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.783245
| 4.794537
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 5.783245
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 0
| 0
| 9.444444
| 0
| 0
| 0.166667
| 0
| 0
| 3.055556
| 0
| 0.666667
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0.5953
| 16.355
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C
|
179
| 12.612956
| 12.612956
| 0.030983
| -5.557256
| 0.058692
| 809.578
| 771.274
| 809.125774
| 288
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.078431
| 1.745098
| 2.392157
| 32.166579
| 9.868617
| 2.500042
| -2.295613
| 2.60888
| -2.461767
| 8.131038
| -0.136584
| 3.56761
| 1.553439
| 1,710.034747
| 38.363232
| 27.074199
| 30.573977
| 23.517094
| 14.540529
| 20.047314
| 11.40936
| 16.916989
| 6.807107
| 10.721594
| 4.324943
| 7.645543
| -2.44
| 34,567,144,578.26425
| 42.968307
| 17.589923
| 12.876498
| 292.783522
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 25.609359
| 0
| 37.601916
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 57.8358
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 33.419934
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 5.752854
| 28.983625
| 20.771212
| 0
| 0
| 34.419891
| 19.518025
| 61.819093
| 1.02507
| 85.927796
| 26.054154
| 4.260428
| -1.084916
| 0
| -6.880791
| 1.901366
| -16.355532
| 0.652174
| 51
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 19
| 0
| 1
| 1
| 3
| -1.3154
| 172.7721
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=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
|
180
| 12.640234
| 12.640234
| 0.40671
| -5.419592
| 0.025163
| 1,130.476
| 1,024.636
| 1,129.711201
| 444
| 0
| 0.483039
| -0.393567
| 0.483039
| 0.393567
| 0.448718
| 0.730769
| 1
| 31.270378
| 9.969337
| 2.489826
| -2.416112
| 2.610353
| -2.639152
| 7.607719
| -0.247398
| 3.328848
| 2.333786
| 2,255.71868
| 58.685012
| 50.282187
| 52.071041
| 36.714962
| 28.509925
| 31.500815
| 22.025922
| 25.02236
| 13.73824
| 16.3387
| 8.663839
| 10.755809
| -3.29
| 5,480,669,009,900,272
| 72.723385
| 40.816586
| 36.864504
| 472.010153
| 35.160057
| 24.35374
| 6.290027
| 5.90718
| 0
| 15.645394
| 13.842032
| 9.130097
| 4.310631
| 0
| 128.140371
| 211.501279
| 6.923737
| 13.213764
| 57.126028
| 21.552574
| 0
| 5.316789
| 0
| 249.068783
| 13.213764
| 128.140371
| 0
| 0
| 5.316789
| 0
| 0
| 15.645394
| 74.871116
| 32.019622
| 0
| 218.425016
| 128.140371
| 0
| 0
| 0
| 201.31
| 65.410105
| 39.031039
| 0
| 0
| 6.420822
| 128.071631
| 62.151867
| 6.07602
| 6.923737
| 146.54873
| 13.784357
| 44.432002
| 0
| 31.931091
| 32.135668
| 15.312616
| -0.707415
| -1.58013
| 39.623655
| 26.202319
| -10.572029
| 0.634921
| 78
| 6
| 13
| 0
| 1
| 1
| 0
| 0
| 0
| 10
| 6
| 15
| 39
| 0
| 1
| 1
| 1
| 16.4119
| 322.4787
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C)C
|
181
| 13.134724
| 13.134724
| 0.477735
| -5.627703
| 0.020252
| 1,333.67
| 1,214.726
| 1,332.790574
| 524
| 0
| 0.483039
| -0.393567
| 0.483039
| 0.393567
| 0.402174
| 0.695652
| 1
| 31.270381
| 9.943641
| 2.534498
| -2.475503
| 2.611499
| -2.687945
| 7.607745
| -0.325449
| 0.781811
| 1.711913
| 2,714.992997
| 68.977541
| 57.995217
| 59.784071
| 43.345191
| 33.011542
| 36.002432
| 25.569019
| 28.565457
| 16.252477
| 18.852937
| 10.558236
| 12.650206
| -3.98
| 6,224,635,226,799,194,000,000
| 84.109363
| 45.454623
| 36.780812
| 551.450801
| 60.163626
| 48.70748
| 12.580053
| 11.814359
| 0
| 15.645394
| 18.636569
| 9.130097
| 4.310631
| 0
| 128.140371
| 211.501279
| 13.847474
| 19.820646
| 81.607346
| 27.459754
| 0
| 10.633577
| 0
| 286.636287
| 19.820646
| 128.140371
| 0
| 0
| 10.633577
| 0
| 0
| 15.645394
| 128.241999
| 46.287885
| 0
| 225.348753
| 128.140371
| 0
| 0
| 0
| 289.33
| 108.567933
| 54.038631
| 0
| 0
| 12.841643
| 134.995368
| 61.807065
| 6.923737
| 0
| 151.865519
| 23.258083
| 57.412766
| 0
| 45.13671
| 57.039353
| 15.128185
| -1.496076
| -3.26289
| 31.982436
| 26.104675
| -10.934046
| 0.661972
| 92
| 9
| 19
| 0
| 2
| 2
| 0
| 0
| 0
| 15
| 9
| 21
| 43
| 0
| 2
| 2
| 2
| 14.3799
| 366.71
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C)C
|
182
| 11.786888
| 11.786888
| 0.547421
| -1.510882
| 0.252236
| 335.313
| 314.145
| 335.132865
| 132
| 0
| 0.320508
| -0.480075
| 0.480075
| 0.320508
| 1.217391
| 1.826087
| 2.304348
| 16.541889
| 9.954782
| 2.448616
| -2.422111
| 2.1971
| -2.677201
| 5.839308
| -0.202938
| 2.455429
| 2.823214
| 459.586752
| 17.731686
| 12.377513
| 12.377513
| 10.66681
| 6.842751
| 6.842751
| 5.20157
| 5.20157
| 3.321962
| 3.321962
| 2.140141
| 2.140141
| -1.79
| 66,426.71495
| 19.257148
| 8.171835
| 5.111274
| 130.962445
| 41.530217
| 30.395581
| 6.227901
| 11.814359
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 13.027704
| 39.546584
| 17.783665
| 0
| 10.633577
| 5.733667
| 49.968041
| 6.606882
| 0
| 0
| 0
| 16.367245
| 0
| 0
| 0
| 81.440138
| 19.120475
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 191.44
| 67.43485
| 24.596666
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.633577
| 20.683585
| 5.249572
| 0
| 33.612217
| 42.192503
| 5.240409
| -2.707286
| -2.613646
| -6.004012
| 0.530242
| 0
| 0.75
| 23
| 8
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 8
| 7
| 11
| 6
| 0
| 1
| 1
| 1
| -4.1517
| 73.736
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O
|
183
| 10.481413
| 10.481413
| 0.106898
| -1.225509
| 0.537443
| 189.167
| 178.079
| 189.063722
| 74
| 0
| 0.325711
| -0.481229
| 0.481229
| 0.325711
| 1.307692
| 1.846154
| 2.153846
| 16.371308
| 10.13887
| 2.183189
| -2.104687
| 1.970722
| -2.393329
| 5.820673
| -0.142339
| 1.958138
| 4.023177
| 224.922791
| 10.430721
| 7.110736
| 7.110736
| 5.930428
| 3.648738
| 3.648738
| 2.523761
| 2.523761
| 1.322468
| 1.322468
| 0.770555
| 0.770555
| -1.59
| 436.664687
| 11.41
| 5.125927
| 5.655506
| 74.5518
| 15.529843
| 6.041841
| 0
| 5.90718
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.420822
| 13.344559
| 0
| 24.596666
| 17.84579
| 0
| 5.316789
| 0
| 25.807221
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.100686
| 14.383612
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 103.7
| 23.887631
| 14.383612
| 0
| 12.841643
| 0
| 0
| 6.923737
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 31.027763
| 18.932874
| 0
| -2.800147
| -1.117037
| -0.387407
| 1.177289
| 0
| 0.571429
| 13
| 3
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 5
| 0
| 0
| 0
| 0
| -0.5595
| 42.1103
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CCC(=O)O)C(=O)O
|
184
| 9.744931
| 9.744931
| 0.915764
| -4.571373
| 0.485682
| 140.031
| 134.991
| 139.98746
| 48
| 0
| 0.526482
| -0.370971
| 0.526482
| 0.370971
| 1.625
| 2
| 2
| 31.204461
| 10.853911
| 2.157584
| -1.984082
| 2.349093
| -1.937793
| 7.464336
| -0.132654
| 1.21081
| 3.740353
| 133.364096
| 6.784457
| 4.066386
| 4.960813
| 3.416502
| 1.673397
| 3.203693
| 1.073446
| 2.237174
| 0.247472
| 0.742417
| 0.167465
| 0.502396
| -0.38
| 23.00539
| 7.62
| 2.259334
| 5.62
| 45.517339
| 4.523747
| 0
| 0
| 0
| 0
| 13.792002
| 14.58136
| 4.565048
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 23.670156
| 13.792002
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 15.756128
| 13.883333
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 83.83
| 13.792002
| 9.359585
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 4.523747
| 9.786823
| 13.158333
| 0
| 25.457153
| 0
| 0
| -0.987654
| 0
| 0
| 0.915764
| -4.571373
| 0.5
| 8
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 6
| 1
| 0
| 0
| 0
| 0
| -0.3578
| 23.8101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OP(=O)(O)O
|
185
| 10.300428
| 10.300428
| 0.200509
| -0.200509
| 0.421378
| 146.21
| 130.082
| 146.117555
| 60
| 0
| 0.30234
| -0.459873
| 0.459873
| 0.30234
| 1.4
| 1.9
| 2.2
| 16.532324
| 10.525199
| 2.057624
| -2.225022
| 1.884911
| -2.373581
| 5.6533
| -0.87006
| 1.59291
| 3.290618
| 115.264739
| 8.198671
| 7.177924
| 7.177924
| 4.416502
| 3.354792
| 3.354792
| 3.353974
| 3.353974
| 1.067433
| 1.067433
| 0.463234
| 0.463234
| -0.57
| 81.238399
| 9.43
| 3.562154
| 7.43
| 62.173776
| 9.219894
| 13.151638
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 21.143016
| 14.014431
| 5.969305
| 0
| 0
| 0
| 6.923737
| 34.294654
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.74699
| 9.5314
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 6.606882
| 11.027787
| 6.923737
| 0
| 0
| 21.143016
| 4.736863
| 5.59
| 0
| 10.300428
| 0
| 0
| -0.200509
| 0
| 0
| 2.799676
| 6.177072
| 0.857143
| 10
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0.2557
| 39.5324
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC[N+](C)(C)C
|
186
| 11.019694
| 11.019694
| 0.685411
| -1.74752
| 0.223703
| 384.334
| 360.142
| 384.126776
| 152
| 0
| 0.304536
| -0.43291
| 0.43291
| 0.304536
| 0.807692
| 1.346154
| 1.884615
| 16.74719
| 9.967838
| 2.506464
| -2.451821
| 2.289655
| -2.643727
| 5.656376
| -0.355275
| 2.603915
| 2.122011
| 470.843577
| 19.593494
| 13.859453
| 13.859453
| 12.204815
| 7.964777
| 7.964777
| 6.114092
| 6.114092
| 4.24248
| 4.24248
| 2.816264
| 2.816264
| -0.93
| 409,502.016504
| 21.370981
| 8.839049
| 4.308445
| 147.647175
| 54.693144
| 48.831731
| 6.290027
| 6.290027
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 13.213764
| 59.487681
| 5.969305
| 0
| 0
| 0
| 68.335522
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 116.340546
| 23.741989
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 195.6
| 80.594854
| 35.433702
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 24.053979
| 20.397967
| 0
| 11.019694
| 68.307001
| 0
| -0.785887
| 0
| -15.611091
| -0.327684
| 0
| 0.928571
| 26
| 7
| 12
| 0
| 2
| 2
| 0
| 0
| 0
| 12
| 7
| 12
| 5
| 0
| 2
| 2
| 2
| -4.8264
| 78.1666
| 0
| 7
| 7
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
|
187
| 10.100084
| 10.100084
| 0.273148
| -1.179398
| 0.497542
| 147.13
| 138.058
| 147.053158
| 58
| 0
| 0.323538
| -0.47999
| 0.47999
| 0.323538
| 1.7
| 2.2
| 2.5
| 16.534151
| 10.340919
| 2.113485
| -2.040383
| 1.816073
| -2.349455
| 5.73674
| -0.14558
| 1.820357
| 3.49073
| 144.583377
| 8.146264
| 5.533766
| 5.533766
| 4.536581
| 2.654911
| 2.654911
| 1.747317
| 1.747317
| 0.783352
| 0.783352
| 0.278422
| 0.278422
| -1.1
| 111.041752
| 8.9
| 3.837557
| 3.848566
| 57.769733
| 15.577058
| 12.648723
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 19.432465
| 11.938611
| 0
| 0
| 5.733667
| 12.965578
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 29.693861
| 14.325937
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 89.62
| 17.980451
| 9.589074
| 0
| 6.606882
| 0
| 0
| 6.923737
| 0
| 0
| 4.736863
| 10.840195
| 4.320185
| 0
| 20.095597
| 8.178586
| 4.988009
| -1.710231
| -1.121389
| 0
| 0.91591
| 0
| 0.6
| 10
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 5
| 3
| 0
| 0
| 0
| 0
| -1.0386
| 32.2442
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(C(=O)O)N
|
188
| 5.478287
| 5.478287
| 0.43287
| 0.43287
| 0.529676
| 135.13
| 130.09
| 135.054495
| 50
| 0
| 0.182241
| -0.381798
| 0.381798
| 0.182241
| 1.3
| 2.2
| 3
| 15.021488
| 10.504288
| 1.985712
| -1.887793
| 2.085581
| -1.912359
| 5.79688
| 1.206507
| 2.357102
| 2.95009
| 351.565797
| 6.974691
| 5.073692
| 5.073692
| 4.87701
| 2.772767
| 2.772767
| 1.860053
| 1.860053
| 1.25231
| 1.25231
| 0.783746
| 0.783746
| -1.65
| 372.42214
| 5.15986
| 1.662923
| 0.539771
| 56.321063
| 10.717646
| 11.844021
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 0
| 0
| 6.32732
| 0
| 16.981741
| 0
| 19.935914
| 0
| 0
| 5.733667
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 19.935914
| 0
| 0
| 0
| 12.65464
| 0
| 11.163878
| 0
| 80.48
| 0
| 0
| 0
| 0
| 16.981741
| 0
| 12.65464
| 0
| 0
| 19.935914
| 5.733667
| 0
| 0
| 14.363102
| 0
| 6.779213
| 0.43287
| 0
| 2.924815
| 0
| 0
| 0
| 10
| 3
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| -0.0649
| 36.0961
| 0
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=NC=NC(=C2N1)N
|
189
| 9.950184
| 9.950184
| 0.218049
| -1.18913
| 0.49052
| 267.245
| 254.141
| 267.096754
| 102
| 0
| 0.167139
| -0.393567
| 0.393567
| 0.167139
| 1.263158
| 2.052632
| 2.736842
| 16.562527
| 10.128487
| 2.434484
| -2.157864
| 2.310288
| -2.326305
| 5.806597
| -0.051066
| 2.943194
| 2.035435
| 602.617579
| 13.56855
| 9.787302
| 9.787302
| 9.130229
| 5.686375
| 5.686375
| 4.311819
| 4.311819
| 3.178383
| 3.178383
| 2.166091
| 2.166091
| -1.81
| 35,227.092268
| 12.235441
| 4.384239
| 1.747613
| 106.84616
| 25.790113
| 30.15592
| 17.692941
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 20.056445
| 16.981741
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 59.757399
| 4.736863
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 139.54
| 31.146682
| 10.213055
| 0
| 5.817863
| 11.163878
| 0
| 17.22174
| 0
| 0
| 14.951936
| 15.577058
| 6.854491
| 0
| 11.892377
| 28.737643
| 6.444158
| 0.218049
| 0
| -1.422987
| -0.390397
| 0
| 0.5
| 19
| 5
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 9
| 2
| 0
| 1
| 1
| 3
| -1.98
| 62.7448
| 0
| 3
| 3
| 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
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
|
190
| 12.153982
| 12.153982
| 0.057452
| -5.308266
| 0.139656
| 559.318
| 536.134
| 559.071674
| 202
| 0
| 0.480708
| -0.387419
| 0.480708
| 0.387419
| 0.888889
| 1.472222
| 2.055556
| 31.27037
| 10.128388
| 2.469424
| -2.201659
| 2.603652
| -2.338202
| 7.607524
| -0.131912
| 3.422915
| 1.337749
| 1,184.711198
| 26.413485
| 17.936581
| 19.725436
| 16.794131
| 10.097192
| 13.088082
| 7.785821
| 10.829639
| 5.345898
| 7.947522
| 3.532324
| 5.623194
| -1.67
| 75,671,478.885867
| 27.367079
| 10.239123
| 5.592301
| 200.395377
| 50.526854
| 48.467819
| 23.982968
| 0
| 0
| 15.645394
| 13.614594
| 24.082032
| 4.310631
| 0
| 0
| 0
| 0
| 19.541084
| 67.281408
| 32.627135
| 0
| 19.519035
| 0
| 49.141726
| 18.947431
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 15.645394
| 110.966084
| 31.961948
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 291.52
| 78.000884
| 44.449557
| 0
| 16.981741
| 0
| 6.32732
| 10.89442
| 0
| 0
| 28.310061
| 15.207393
| 48.844518
| 0
| 31.27339
| 49.000755
| 6.086998
| 0.057452
| 0
| -10.100189
| -1.788283
| -10.596863
| 0.666667
| 36
| 9
| 19
| 0
| 2
| 2
| 0
| 2
| 2
| 17
| 8
| 21
| 9
| 0
| 2
| 2
| 4
| -3.2827
| 111.192
| 0
| 5
| 5
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
|
191
| 10.690205
| 10.690205
| 0.211722
| -1.170865
| 0.35241
| 384.418
| 364.258
| 384.121589
| 142
| 0
| 0.319999
| -0.480086
| 0.480086
| 0.319999
| 1.346154
| 2.115385
| 2.846154
| 32.166492
| 10.13624
| 2.436689
| -2.160275
| 2.328667
| -2.328681
| 7.988324
| -0.138054
| 3.151609
| 1.638365
| 788.273173
| 18.844571
| 13.672713
| 14.489209
| 12.396755
| 7.905485
| 9.060186
| 5.937566
| 7.087396
| 4.170946
| 5.259559
| 2.686194
| 3.781514
| -1.99
| 865,189.292816
| 18.790775
| 7.715445
| 3.591687
| 151.930451
| 31.52378
| 30.093794
| 17.692941
| 0
| 0
| 5.969305
| 9.361637
| 14.951936
| 11.761885
| 0
| 0
| 12.173675
| 5.752854
| 12.431286
| 24.850982
| 34.712931
| 0
| 19.519035
| 5.733667
| 37.002463
| 17.239375
| 12.65464
| 0
| 0
| 11.467335
| 5.817863
| 0
| 11.761885
| 76.66737
| 9.5314
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 182.63
| 36.550946
| 15.007592
| 0
| 5.817863
| 29.090407
| 0
| 28.983625
| 0
| 0
| 14.951936
| 21.310725
| 7.292381
| 1.397442
| 22.774096
| 29.348645
| 11.979371
| 0.040537
| -0.918783
| -0.747022
| 0
| 0
| 0.571429
| 26
| 7
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 11
| 5
| 12
| 7
| 0
| 1
| 1
| 3
| -1.4371
| 93.2122
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
|
192
| 12.410764
| 12.410764
| 0.014216
| -6.192622
| 0.05894
| 836.391
| 808.167
| 836.048265
| 292
| 0
| 0.489555
| -0.387419
| 0.489555
| 0.387419
| 0.584906
| 0.943396
| 1.320755
| 31.312452
| 10.128373
| 2.497391
| -2.212016
| 2.712128
| -2.332632
| 7.692695
| -0.050464
| 3.799323
| 1.011909
| 2,042.362168
| 38.672633
| 25.93212
| 29.509829
| 24.674671
| 14.308535
| 20.290316
| 10.969195
| 17.19363
| 7.419858
| 13.32329
| 5.1093
| 10.061604
| -2.98
| 241,869,779,650.68616
| 39.705359
| 14.589986
| 8.484533
| 292.672648
| 60.940817
| 60.31184
| 35.385882
| 0
| 0
| 31.290788
| 18.181694
| 48.164064
| 12.931894
| 0
| 0
| 0
| 0
| 25.868404
| 89.713063
| 65.25427
| 0
| 39.03807
| 0
| 49.079601
| 24.681099
| 25.30928
| 0
| 0
| 11.467335
| 11.635726
| 0
| 31.290788
| 128.875389
| 49.713307
| 0
| 12.455802
| 25.30928
| 0
| 22.327756
| 0
| 433.97
| 93.584153
| 58.259949
| 0
| 33.963481
| 0
| 34.44348
| 0
| 0
| 0
| 51.88326
| 20.941061
| 83.441964
| 0
| 63.03847
| 41.798628
| 11.852221
| -0.028432
| 0
| -8.576693
| -2.216835
| -23.920434
| 0.5
| 53
| 12
| 29
| 0
| 2
| 2
| 0
| 4
| 4
| 25
| 10
| 33
| 14
| 0
| 2
| 2
| 6
| -2.4464
| 165.7782
| 0
| 4
| 4
| 2
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
|
193
| 11.293941
| 11.293941
| 0.027172
| -4.832536
| 0.196678
| 463.296
| 445.152
| 463.074043
| 170
| 0
| 0.469171
| -0.481161
| 0.481161
| 0.469171
| 1.225806
| 1.935484
| 2.548387
| 31.204463
| 10.128127
| 2.448434
| -2.16801
| 2.385099
| -2.332434
| 7.458311
| -0.143935
| 3.209654
| 1.858527
| 1,025.245738
| 22.921921
| 15.416256
| 16.310684
| 14.475053
| 8.57991
| 10.110206
| 6.511978
| 7.751331
| 4.364902
| 4.850322
| 2.950743
| 3.291859
| -2.72
| 5,875,275.122211
| 22.953895
| 8.796469
| 5.13286
| 171.884801
| 40.266584
| 30.68106
| 23.209642
| 0
| 0
| 19.761308
| 13.885384
| 24.311521
| 0
| 0
| 0
| 0
| 0
| 19.355024
| 53.627666
| 36.743048
| 0
| 19.519035
| 0
| 37.002463
| 11.923671
| 12.65464
| 0
| 0
| 5.316789
| 5.817863
| 0
| 7.822697
| 92.631201
| 23.414733
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 246.68
| 63.370652
| 29.473705
| 0
| 16.981741
| 0
| 12.65464
| 4.5671
| 0
| 0
| 24.792471
| 19.630214
| 21.807637
| 0
| 51.633583
| 40.914889
| 0.073256
| -2.873386
| -1.509188
| -4.203247
| -0.705453
| -4.832536
| 0.5
| 31
| 7
| 16
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 7
| 17
| 9
| 0
| 1
| 1
| 3
| -2.1054
| 96.542
| 2
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O
|
194
| 9.896552
| 9.896552
| 0.062778
| -0.87001
| 0.560077
| 146.142
| 136.062
| 146.057909
| 58
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.9
| 1.2
| 1.4
| 16.368304
| 10.178073
| 1.985089
| -1.915597
| 1.981847
| -1.969187
| 5.674389
| -0.138876
| 1.794104
| 3.05509
| 113.709506
| 7.983128
| 5.539351
| 5.539351
| 4.625898
| 3.062569
| 3.062569
| 1.994584
| 1.994584
| 1.031284
| 1.031284
| 0.552451
| 0.552451
| -1.06
| 116.616745
| 8.94
| 4.784807
| 6.94
| 58.475473
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 12.841643
| 12.841643
| 0
| 19.802129
| 11.938611
| 0
| 0
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 12.841643
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 19.793104
| 16.262565
| 0
| -1.740021
| 0
| 1.017685
| 0
| 0
| 0.666667
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 5
| 0
| 0
| 0
| 0
| 0.716
| 33.7396
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCC(=O)O)CC(=O)O
|
195
| 11.470066
| 11.470066
| 0.085623
| -5.288932
| 0.280791
| 427.203
| 412.083
| 427.029415
| 150
| 0
| 0.480704
| -0.387419
| 0.480704
| 0.387419
| 1.185185
| 1.888889
| 2.555556
| 31.27025
| 10.128388
| 2.455414
| -2.172633
| 2.573096
| -2.33234
| 7.602403
| -0.050289
| 3.072773
| 1.748652
| 932.232873
| 19.982763
| 13.20915
| 14.998004
| 12.483782
| 7.171693
| 10.197435
| 5.465794
| 8.295455
| 3.609929
| 5.761645
| 2.478567
| 4.077732
| -1.51
| 807,942.564302
| 20.230095
| 7.144568
| 4.329348
| 149.760939
| 35.36382
| 30.15592
| 17.692941
| 0
| 0
| 15.645394
| 9.090847
| 24.082032
| 4.310631
| 0
| 0
| 0
| 0
| 12.934202
| 47.594628
| 32.627135
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 15.645394
| 69.331106
| 22.701338
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 232.6
| 46.792077
| 24.236563
| 0
| 16.981741
| 0
| 6.32732
| 10.89442
| 0
| 0
| 23.786314
| 20.257354
| 36.821537
| 0
| 38.088215
| 20.274097
| 6.107493
| 0.085623
| 0
| -3.199947
| -0.813237
| -10.419336
| 0.5
| 27
| 7
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 6
| 17
| 6
| 0
| 1
| 1
| 3
| -1.746
| 84.5654
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
|
196
| 12.277462
| 12.277462
| 0.041114
| -5.564222
| 0.126095
| 589.344
| 564.144
| 589.082238
| 214
| 0
| 0.483058
| -0.393567
| 0.483058
| 0.393567
| 0.921053
| 1.605263
| 2.289474
| 31.270372
| 9.995068
| 2.493086
| -2.391239
| 2.611736
| -2.584579
| 7.607626
| -0.280111
| 3.390648
| 1.376618
| 1,233.068094
| 27.990835
| 18.961145
| 20.75
| 17.74282
| 10.69378
| 13.684671
| 8.246458
| 11.242896
| 5.692295
| 8.292755
| 3.779518
| 5.937453
| -1.71
| 182,194,169.626347
| 29.276977
| 11.04606
| 5.894842
| 211.554553
| 55.633381
| 54.571786
| 23.982968
| 0
| 0
| 15.645394
| 13.614594
| 24.082032
| 4.310631
| 0
| 0
| 0
| 0
| 19.541084
| 72.387936
| 32.627135
| 0
| 19.519035
| 0
| 55.245693
| 18.947431
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 15.645394
| 122.176578
| 31.961948
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 311.75
| 84.104851
| 44.449557
| 0
| 16.981741
| 0
| 6.32732
| 10.89442
| 0
| 0
| 28.310061
| 20.313921
| 49.348233
| 0
| 31.511587
| 59.244695
| 6.04962
| 0.041114
| 0
| -13.260688
| -1.818387
| -11.005063
| 0.6875
| 38
| 10
| 20
| 0
| 2
| 2
| 0
| 2
| 2
| 18
| 9
| 22
| 9
| 0
| 2
| 2
| 4
| -3.9218
| 117.1988
| 0
| 6
| 6
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
|
197
| 5.234425
| 5.234425
| 0.159279
| 0.159279
| 0.25879
| 130.195
| 116.083
| 130.121846
| 54
| 0
| 0.185403
| -0.370153
| 0.370153
| 0.185403
| 1.222222
| 1.888889
| 2.333333
| 14.970702
| 10.306232
| 1.82166
| -1.920318
| 1.841031
| -2.225329
| 5.750884
| 0.754728
| 1.800577
| 2.998449
| 84.958785
| 7.112884
| 5.507692
| 5.507692
| 4.270056
| 3.025433
| 3.025433
| 1.802368
| 1.802368
| 0.906616
| 0.906616
| 0.464297
| 0.464297
| -0.77
| 84.627114
| 8.23
| 5.368313
| 7.23
| 55.114014
| 17.201002
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 0
| 19.3864
| 6.544756
| 0
| 0
| 5.959555
| 0
| 0
| 22.193407
| 12.841643
| 13.089513
| 0
| 0
| 0
| 17.201002
| 0
| 0
| 0
| 19.049067
| 0
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 90.42
| 0
| 0
| 0
| 5.959555
| 13.089513
| 12.841643
| 0
| 0
| 0
| 4.992405
| 17.201002
| 0
| 0
| 3.77875
| 0
| 15.376743
| 0.159279
| 0
| 1.949583
| 1.402311
| 0
| 0.8
| 9
| 6
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 4
| 4
| 0
| 0
| 0
| 0
| -1.0013
| 38.9652
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCN=C(N)N)CN
|
198
| 11.080113
| 11.080113
| 0.180272
| -4.752405
| 0.30619
| 338.213
| 323.093
| 338.06275
| 124
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.454545
| 2.090909
| 2.590909
| 31.204462
| 10.127644
| 2.448857
| -2.170451
| 2.383676
| -2.333243
| 7.4583
| -0.051044
| 2.895821
| 2.162564
| 614.757694
| 16.654336
| 11.012047
| 11.906474
| 10.11488
| 5.953159
| 7.483456
| 4.582563
| 5.821916
| 3.083766
| 3.569186
| 2.030416
| 2.371532
| -1.53
| 62,943.559382
| 16.833935
| 5.929094
| 3.277816
| 123.048944
| 36.204076
| 24.129762
| 11.921829
| 0
| 5.90718
| 7.822697
| 13.885384
| 9.549027
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 38.620074
| 19.54774
| 0
| 9.551078
| 5.733667
| 24.5398
| 12.340549
| 12.021248
| 0
| 0
| 11.467335
| 5.817863
| 0
| 7.822697
| 60.376917
| 13.825658
| 0
| 16.716366
| 6.32732
| 0
| 0
| 0
| 203.38
| 44.876559
| 19.57264
| 0
| 11.511791
| 0
| 10.89442
| 0
| 0
| 0
| 9.507726
| 25.991021
| 21.214914
| 0
| 31.993045
| 19.756866
| 10.472947
| -1.063913
| 0
| -4.3261
| -0.656465
| -4.752405
| 0.555556
| 22
| 8
| 12
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 6
| 13
| 5
| 0
| 1
| 1
| 2
| -2.7073
| 69.077
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
|
199
| 11.449692
| 11.449692
| 0.27052
| -5.098299
| 0.074179
| 654.806
| 594.326
| 654.381428
| 252
| 0
| 0.480916
| -0.302318
| 0.480916
| 0.302318
| 0.477273
| 0.75
| 1.022727
| 31.270252
| 10.028114
| 2.313351
| -2.107928
| 2.56986
| -1.943319
| 7.602445
| 0.190654
| 2.865849
| 4.259642
| 1,159.457226
| 33.597801
| 28.602901
| 30.391756
| 20.48669
| 15.80133
| 18.827072
| 12.152935
| 14.982596
| 7.127653
| 9.279368
| 4.363784
| 5.890561
| -1.56
| 658,117,748.685125
| 42.44
| 23.730623
| 27.950887
| 268.029075
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 0
| 81.543872
| 132.439757
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 0
| 132.439757
| 6.606882
| 81.543872
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 0
| 132.439757
| 81.543872
| 0
| 0
| 0
| 113.29
| 15.645394
| 14.023508
| 0
| 6.606882
| 0
| 82.622964
| 33.438627
| 6.07602
| 6.923737
| 93.75666
| 9.786823
| 30.446448
| 0
| 26.513097
| 0
| 9.52318
| 0
| 0
| 28.204662
| 16.984925
| -9.894535
| 0.6
| 44
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 23
| 0
| 0
| 0
| 0
| 11.5379
| 186.2834
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C
|
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