Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,100
| 5.321642
| 5.321642
| 0.781636
| 0.781636
| 0.429544
| 145.25
| 126.098
| 145.157898
| 62
| 0
| -0.00369
| -0.330473
| 0.330473
| 0.00369
| 0.8
| 1.4
| 2
| 14.844315
| 10.286357
| 1.850466
| -2.007224
| 1.813842
| -2.194137
| 4.485407
| 0.610618
| 1.967154
| 2.647605
| 48.812909
| 7.656854
| 6.604448
| 6.604448
| 4.914214
| 4.023603
| 4.023603
| 2.38801
| 2.38801
| 1.365355
| 1.365355
| 0.7464
| 0.7464
| -0.12
| 175.076748
| 9.88
| 8.88
| 7.88
| 63.158547
| 16.784124
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.44149
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 11.467335
| 19.262465
| 26.179026
| 0
| 0
| 0
| 16.784124
| 0
| 0
| 0
| 26.179026
| 0
| 0
| 19.262465
| 0
| 0
| 0
| 0
| 64.07
| 0
| 0
| 0
| 0
| 0
| 39.020669
| 6.420822
| 0
| 0
| 5.316789
| 11.467335
| 0
| 0
| 0
| 3.285556
| 10.631061
| 0
| 0
| 3.374327
| 3.709057
| 0
| 1
| 10
| 5
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 7
| 0
| 0
| 0
| 0
| -0.3363
| 44.8295
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
C(CCNCCCN)CN
|
1,101
| 5.377234
| 5.377234
| 0.785361
| 0.785361
| 0.345281
| 202.346
| 176.138
| 202.215747
| 86
| 0
| -0.00369
| -0.330425
| 0.330425
| 0.00369
| 0.571429
| 0.928571
| 1.285714
| 14.863441
| 10.267824
| 1.889521
| -2.044984
| 1.844892
| -2.220778
| 4.522496
| 0.570167
| 2.209692
| 2.784766
| 86.122788
| 10.485281
| 9.225768
| 9.225768
| 6.914214
| 5.73071
| 5.73071
| 3.491564
| 3.491564
| 2.072462
| 2.072462
| 1.204124
| 1.204124
| -0.16
| 1,347.912253
| 13.84
| 12.84
| 11.84
| 87.803236
| 22.100912
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64.951825
| 0
| 0
| 0
| 0
| 0
| 10.633577
| 11.467335
| 25.683286
| 39.268538
| 0
| 0
| 0
| 22.100912
| 0
| 0
| 0
| 39.268538
| 0
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 76.1
| 0
| 0
| 0
| 0
| 0
| 52.110182
| 12.841643
| 0
| 0
| 10.633577
| 11.467335
| 0
| 0
| 0
| 6.721202
| 10.754469
| 0
| 0
| 4.628862
| 5.895467
| 0
| 1
| 14
| 6
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 11
| 0
| 0
| 0
| 0
| -0.3566
| 62.3162
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
C(CCNCCCN)CNCCCN
|
1,102
| 9.52303
| 9.52303
| 0.176636
| -0.719715
| 0.316982
| 299.499
| 262.203
| 299.282429
| 126
| 0
| 0.08938
| -0.394646
| 0.394646
| 0.08938
| 0.857143
| 1.333333
| 1.809524
| 16.279095
| 10.049289
| 2.080851
| -2.111251
| 2.116299
| -2.35922
| 4.930202
| 0.143767
| 2.503159
| 3.202629
| 231.258216
| 15.761302
| 13.973567
| 13.973567
| 10.218744
| 8.931363
| 8.931363
| 6.089383
| 6.089383
| 3.957092
| 3.957092
| 2.412769
| 2.412769
| -0.38
| 37,282.052065
| 20.62
| 15.998565
| 14.326282
| 131.182022
| 15.946722
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 83.283994
| 12.841643
| 0
| 18.752689
| 10.213055
| 0
| 0
| 0
| 5.733667
| 96.119404
| 6.606882
| 12.15204
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.965744
| 0
| 0
| 83.973597
| 12.15204
| 0
| 0
| 0
| 66.48
| 12.145807
| 5.106527
| 0
| 6.606882
| 0
| 6.420822
| 70.629038
| 6.07602
| 6.07602
| 6.923737
| 10.840195
| 0
| 0
| 0
| 18.313176
| 5.512403
| 0
| -0.556874
| 18.813791
| 2.084171
| 0
| 0.888889
| 21
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 15
| 0
| 0
| 0
| 0
| 3.9242
| 91.286
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
|
CCCCCCCCCCCCCC=CC(C(CO)N)O
|
1,103
| 2.43395
| 2.43395
| 1.170647
| 1.170647
| 0.18587
| 410.73
| 360.33
| 410.391252
| 170
| 0
| -0.028825
| -0.085571
| 0.085571
| 0.028825
| 0.333333
| 0.566667
| 0.833333
| 14.003961
| 10.041374
| 1.938576
| -2.024508
| 2.142202
| -1.820418
| 5.075957
| 0.895874
| 2.643302
| 4.050488
| 577.525795
| 22.77781
| 21.535169
| 21.535169
| 14.201285
| 12.095754
| 12.095754
| 9.496907
| 9.496907
| 5.397736
| 5.397736
| 3.337223
| 3.337223
| -1.56
| 1,647,583.220698
| 28.44
| 18.228264
| 19.743314
| 189.184954
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.894748
| 119.598114
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 119.598114
| 0
| 69.894748
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 119.598114
| 69.894748
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 97.646843
| 0
| 0
| 91.846018
| 0
| 0
| 0
| 0
| 0
| 8.966642
| 0
| 0
| 26.221342
| 17.812016
| 0
| 0.6
| 30
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15
| 0
| 0
| 0
| 0
| 10.605
| 140.06
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
|
1,104
| 12.741003
| 12.741003
| 0.034004
| -5.573546
| 0.032637
| 1,034.01
| 963.45
| 1,033.376175
| 384
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 0.850746
| 1.432836
| 2.029851
| 32.166581
| 9.868617
| 2.50075
| -2.295615
| 2.60941
| -2.461773
| 8.131715
| -0.136587
| 3.813564
| 1.295343
| 1,995.933108
| 49.676941
| 38.387908
| 41.887686
| 31.555098
| 22.601189
| 28.107975
| 16.989535
| 22.37759
| 10.749286
| 14.783346
| 7.007877
| 10.557365
| -2.44
| 85,383,606,842,013.19
| 58.871442
| 29.035591
| 22.031799
| 394.622596
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 122.424599
| 6.420822
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 160.568946
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 136.15308
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 12.173675
| 48.24609
| 90.897334
| 0
| 0
| 41.343629
| 19.518025
| 62.433609
| 1.156758
| 88.368276
| 26.674201
| 4.290513
| -1.016044
| 0
| 12.337371
| 2.823688
| -16.401706
| 0.794872
| 67
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 35
| 0
| 1
| 1
| 3
| 4.9262
| 246.6441
| 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
| 14
| 0
|
CCCCCCCCCCCCCCCCCC(=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
|
1,105
| 9.894352
| 9.894352
| 0.032981
| 0.032981
| 0.686753
| 248.41
| 220.186
| 248.214016
| 102
| 0
| 0.05427
| -0.39312
| 0.39312
| 0.05427
| 0.555556
| 1.222222
| 2.055556
| 16.265954
| 9.534687
| 2.486307
| -2.519874
| 2.572351
| -2.44658
| 4.985568
| -0.045672
| 2.857604
| 1.534482
| 312.731953
| 12.11252
| 11.559733
| 11.559733
| 8.8265
| 8.507348
| 8.507348
| 7.728058
| 7.728058
| 7.122831
| 7.122831
| 6.450213
| 6.450213
| -0.04
| 33,511.119539
| 11.759138
| 4.507022
| 1.767028
| 111.349234
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 86.874009
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 35.507436
| 70.312183
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 35.507436
| 64.208216
| 0
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 0
| 48.34908
| 38.52493
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 9.894352
| 0
| 6.230117
| 0
| 14.208864
| 0
| 0
| 1
| 18
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 4
| 4
| 3.9999
| 73.1168
| 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
| 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
|
C1CC2CCC3C4CCC(CC4CCC3C2C1)O
|
1,106
| 1.618056
| 1.618056
| 1.155512
| 1.155512
| 0.549326
| 232.411
| 204.187
| 232.219101
| 96
| 0
| -0.035192
| -0.053021
| 0.053021
| 0.035192
| 0.352941
| 0.882353
| 1.588235
| 14.529608
| 9.537293
| 2.477606
| -2.514351
| 2.572026
| -2.429001
| 4.976885
| -0.018377
| 2.863959
| 1.559063
| 281.762898
| 11.242276
| 11.242276
| 11.242276
| 8.432653
| 8.432653
| 8.432653
| 7.545639
| 7.545639
| 7.077154
| 7.077154
| 6.450392
| 6.450392
| 0
| 23,916.921703
| 10.88
| 4.280618
| 1.696052
| 106.555
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.104108
| 74.032366
| 0
| 0
| 0
| 0
| 0
| 0
| 35.507436
| 70.629038
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.507436
| 70.629038
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.835812
| 23.671624
| 70.629038
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.017611
| 0
| 17.482389
| 0
| 0
| 1
| 17
| 0
| 0
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 4
| 4
| 5.0291
| 71.727
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CCC2C(C1)CCC3C2CCC4C3CCC4
|
1,107
| 9.881944
| 9.881944
| 0.5625
| -2.388889
| 0.31317
| 94.135
| 88.087
| 94.00885
| 32
| 0
| 0.048283
| -0.304985
| 0.304985
| 0.048283
| 1.6
| 1.8
| 1.8
| 32.263139
| 11.011
| 2.183913
| -1.839564
| 2.124144
| -1.786441
| 8.039294
| 0.564598
| 1.760964
| 2.715908
| 79.64874
| 3.914214
| 2.716889
| 3.611316
| 2.207107
| 1.51503
| 3.545089
| 1.293512
| 3.880535
| 0.606181
| 1.818543
| 0.085546
| 0.769916
| 0.11
| 17.60964
| 3.305695
| 0.604395
| 0.700753
| 31.443897
| 4.55275
| 0
| 0
| 0
| 0
| 0
| 0
| 4.208898
| 10.213539
| 0
| 0
| 0
| 11.505707
| 0
| 8.761648
| 10.213539
| 0
| 0
| 0
| 0
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.267356
| 10.213539
| 0
| 0
| 0
| 0
| 0
| 0
| 37.3
| 10.213539
| 4.208898
| 0
| 0
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 4.55275
| 18.069444
| 0
| 0
| 0
| 0
| 1.125
| 0
| 0
| 0
| -2.388889
| 1
| 5
| 1
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 3
| 0
| 0
| 1
| 1
| 1
| -0.5103
| 21.9002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CS1(=O)O
|
1,108
| 9.640417
| 9.640417
| 0.296296
| -1.076481
| 0.543771
| 118.088
| 112.04
| 118.026609
| 46
| 0
| 0.303432
| -0.481219
| 0.481219
| 0.303432
| 1
| 1.25
| 1.375
| 16.372473
| 10.314274
| 1.998284
| -1.84706
| 1.854959
| -2.002386
| 5.746235
| -0.143068
| 1.613568
| 3.181846
| 92.605938
| 6.568914
| 4.125137
| 4.125137
| 3.625898
| 2.062569
| 2.062569
| 1.287477
| 1.287477
| 0.552731
| 0.552731
| 0.213865
| 0.213865
| -1.06
| 40.339204
| 6.94
| 3.009687
| 4.94
| 45.745589
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 12.841643
| 19.802129
| 11.938611
| 0
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 19.280833
| 15.798056
| 0
| -2.152963
| 0
| -0.592593
| 0
| 0
| 0.5
| 8
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 0
| 0
| 0
| 0
| -0.0642
| 24.5056
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C(=O)O
|
1,109
| 12.64225
| 12.64225
| 0.019699
| -5.585614
| 0.047679
| 867.614
| 827.294
| 867.131253
| 310
| 0
| 0.480708
| -0.48122
| 0.48122
| 0.480708
| 1.018182
| 1.690909
| 2.345455
| 32.16658
| 9.868617
| 2.500271
| -2.295615
| 2.608981
| -2.461773
| 8.131735
| -0.13786
| 3.63245
| 1.490992
| 1,846.153326
| 41.354796
| 28.843875
| 32.343653
| 25.41094
| 15.675367
| 21.182152
| 12.183526
| 17.571581
| 7.307821
| 11.341881
| 4.576214
| 8.083426
| -2.97
| 217,138,736,821.6763
| 46.412507
| 19.453372
| 14.484067
| 314.469163
| 55.997336
| 36.259886
| 22.808218
| 11.814359
| 0
| 29.437397
| 37.31649
| 28.64708
| 4.310631
| 0
| 25.609359
| 0
| 37.099
| 25.961906
| 90.385258
| 75.110659
| 0
| 30.152612
| 5.41499
| 63.753706
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 133.783201
| 55.492029
| 5.41499
| 39.33784
| 12.65464
| 0
| 11.163878
| 0
| 400.93
| 90.524277
| 62.659995
| 0
| 60.201849
| 0
| 28.983625
| 13.847474
| 0
| 0
| 34.419891
| 24.624552
| 61.882569
| 0.848866
| 97.324312
| 34.365237
| 4.198434
| -2.511985
| 0
| -7.551323
| 0.212909
| -16.435686
| 0.64
| 55
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 30
| 22
| 0
| 1
| 1
| 3
| -1.4705
| 183.9679
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)(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)CCC(=O)O)O
|
1,110
| 9.599306
| 9.599306
| 0.052083
| -0.923981
| 0.512039
| 102.089
| 96.041
| 102.031694
| 40
| 0
| 0.303278
| -0.481221
| 0.481221
| 0.303278
| 1.714286
| 2.285714
| 2.428571
| 16.3652
| 10.339819
| 1.907265
| -1.791635
| 1.799685
| -1.925509
| 5.696371
| -0.137306
| 1.612197
| 2.967053
| 77.004093
| 5.698671
| 3.755274
| 3.755274
| 3.270056
| 1.925235
| 1.925235
| 1.09908
| 1.09908
| 0.476054
| 0.476054
| 0.182401
| 0.182401
| -0.86
| 29.01955
| 6.14
| 3.334553
| 5.14
| 40.951355
| 9.901065
| 6.286161
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 6.420822
| 14.695602
| 12.255466
| 0
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.361993
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 12.841643
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 19.045278
| 7.885694
| 0
| -0.923981
| 0
| 0.659676
| 0
| 0
| 0.5
| 7
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0.0501
| 22.9338
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 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
|
C(CC(=O)O)C=O
|
1,111
| 11.957145
| 11.957145
| 0.189597
| -5.201222
| 0.139989
| 527.409
| 502.209
| 527.076114
| 184
| 0
| 0.482951
| -0.481228
| 0.482951
| 0.481228
| 1.30303
| 2
| 2.636364
| 32.133486
| 10.241027
| 2.369022
| -2.178826
| 2.604868
| -2.352563
| 7.607602
| -0.689198
| 3.004243
| 1.888237
| 1,081.548628
| 24.81119
| 17.727595
| 20.332946
| 15.277295
| 9.41889
| 13.289433
| 6.781901
| 10.717659
| 4.165684
| 7.979159
| 2.545559
| 5.642282
| -1.8
| 8,309,292.327736
| 27.444589
| 11.558159
| 9.161472
| 192.40046
| 25.733545
| 11.642267
| 18.528711
| 5.510539
| 0
| 21.6147
| 13.842032
| 19.098054
| 8.877731
| 0
| 11.336786
| 6.923737
| 25.962224
| 23.468302
| 51.849737
| 38.769348
| 0
| 9.967957
| 0
| 45.944722
| 12.340549
| 33.666314
| 0
| 0
| 10.300767
| 5.817863
| 0
| 26.98218
| 48.834049
| 40.248337
| 13.847474
| 34.800574
| 11.707383
| 0
| 0
| 0
| 215.5
| 40.74637
| 28.817984
| 0
| 13.027704
| 18.187024
| 16.134527
| 11.336786
| 13.120581
| 17.001376
| 18.802336
| 15.363942
| 38.693549
| 1.363648
| 38.661111
| 17.907248
| 9.313392
| -0.346925
| 0
| -1.25258
| 3.659939
| -10.221605
| 0.5
| 33
| 6
| 14
| 0
| 0
| 0
| 0
| 2
| 2
| 11
| 5
| 17
| 13
| 0
| 0
| 0
| 2
| 1.04924
| 113.8876
| 1
| 1
| 1
| 1
| 0
| 3
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OC(CCC(=O)O)O
|
1,112
| 11.616065
| 11.616065
| 0.113426
| -1.360625
| 0.628949
| 240.211
| 228.115
| 240.063388
| 92
| 0
| 0.33447
| -0.48122
| 0.48122
| 0.33447
| 1.235294
| 1.882353
| 2.411765
| 16.371466
| 9.907917
| 2.267137
| -2.165006
| 2.215935
| -2.239022
| 6.064476
| -0.137795
| 2.243912
| 2.943824
| 417.677593
| 12.999636
| 8.919757
| 8.919757
| 7.930428
| 5.002072
| 5.002072
| 3.603287
| 3.603287
| 2.363998
| 2.363998
| 1.557938
| 1.557938
| -1.95
| 4,561.873785
| 13.116445
| 5.399992
| 3.251135
| 96.870903
| 15.319582
| 0
| 5.783245
| 0
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 12.15204
| 6.420822
| 11.993926
| 18.097893
| 29.703194
| 17.721856
| 0
| 0
| 0
| 25.366431
| 0
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 39.145404
| 14.383612
| 0
| 19.262465
| 23.298249
| 0
| 0
| 0
| 111.9
| 23.825822
| 19.490139
| 0
| 30.408674
| 0
| 0
| 12.15204
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 32.82779
| 26.798441
| -0.471862
| -3.072697
| 0
| 1.084995
| 0
| 0
| 0.363636
| 17
| 3
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 3
| 6
| 5
| 0
| 0
| 0
| 1
| 0.1223
| 56.3024
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
|
C1C=CC(=C(C1O)C(=O)O)C(=O)CCC(=O)O
|
1,113
| 9.997826
| 9.997826
| 0.668633
| -2.221748
| 0.237891
| 342.297
| 320.121
| 342.116212
| 136
| 0
| 0.22355
| -0.393567
| 0.393567
| 0.22355
| 0.782609
| 1.391304
| 1.869565
| 16.807205
| 9.986667
| 2.578267
| -2.427675
| 2.35337
| -2.622781
| 4.979621
| -0.383216
| 2.800578
| 2.17727
| 393.203227
| 17.361443
| 12.042576
| 12.042576
| 10.806897
| 7.04946
| 7.04946
| 5.559383
| 5.559383
| 4.070325
| 4.070325
| 2.631316
| 2.631316
| -0.44
| 120,494.873994
| 18.892352
| 7.207281
| 3.226802
| 130.436458
| 55.062808
| 49.334647
| 6.290027
| 5.787111
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 55.062808
| 0
| 0
| 0
| 0
| 54.804903
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 115.477768
| 14.210589
| 0
| 0
| 0
| 0
| 0
| 0
| 189.53
| 74.625548
| 30.639164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.423644
| 15.446321
| 0
| 0
| 76.666778
| 0
| -2.221748
| 0
| -12.652262
| -2.322423
| 0
| 1
| 23
| 8
| 11
| 0
| 2
| 2
| 0
| 0
| 0
| 11
| 8
| 11
| 5
| 0
| 2
| 2
| 2
| -5.3956
| 68.6414
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
|
1,114
| 10.766645
| 10.766645
| 0.762185
| -4.916256
| 0.174318
| 422.276
| 399.092
| 422.082542
| 160
| 0
| 0.469171
| -0.393567
| 0.469171
| 0.393567
| 0.925926
| 1.555556
| 2.074074
| 31.204462
| 9.986665
| 2.583045
| -2.427794
| 2.398858
| -2.622785
| 7.458301
| -0.383126
| 2.84745
| 2.148916
| 540.190796
| 20.56855
| 13.7535
| 14.647927
| 12.453343
| 7.787056
| 9.317353
| 6.163152
| 7.402505
| 4.297357
| 4.782778
| 2.789217
| 3.130333
| -0.29
| 562,465.27412
| 22.993495
| 8.605744
| 4.828717
| 151.893847
| 59.743104
| 49.334647
| 6.290027
| 5.787111
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 68.831899
| 7.822697
| 0
| 0
| 0
| 54.804903
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 120.158063
| 23.299384
| 0
| 0
| 0
| 0
| 0
| 0
| 236.06
| 82.448246
| 35.204213
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 29.103939
| 30.412962
| 0
| 17.407785
| 68.330832
| 0
| -2.420627
| 0
| -13.85306
| -2.739413
| -4.916256
| 1
| 27
| 9
| 14
| 0
| 2
| 2
| 0
| 0
| 0
| 12
| 9
| 15
| 7
| 0
| 2
| 2
| 2
| -5.2786
| 79.5517
| 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)OC2(C(C(C(O2)COP(=O)(O)O)O)O)CO)O)O)O)O
|
1,115
| 8.520833
| 8.520833
| 5.166667
| -5.166667
| 0.275922
| 96.063
| 96.063
| 95.952827
| 32
| 0
| 0.031051
| -0.758769
| 0.758769
| 0.031051
| 1.2
| 1.2
| 1.2
| 32.251618
| 15.817265
| 1.492948
| -2.05864
| 1.57312
| -1.906534
| 7.792806
| 0.352478
| 0.721928
| 4.062942
| 86.816358
| 4.5
| 2.041241
| 2.857738
| 2
| 0.666667
| 2
| 0.408248
| 1.224745
| 0
| 0
| 0
| 0
| -0.13
| 3.60964
| 4.87
| 0.925121
| 800.769408
| 29.006183
| 9.1055
| 0
| 0
| 0
| 0
| 0
| 8.417797
| 0
| 0
| 0
| 0
| 0
| 10.399001
| 0
| 17.523297
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.523297
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 80.26
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.523297
| 34.083333
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -5.166667
| 0
| 5
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| -1.338
| 10.4746
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[O-]S(=O)(=O)[O-]
|
1,116
| 8.743056
| 8.743056
| 4.666667
| -4.666667
| 0.394518
| 98.079
| 96.063
| 97.96738
| 32
| 0
| 0.394347
| -0.263676
| 0.394347
| 0.263676
| 1.2
| 1.2
| 1.2
| 32.251618
| 15.817265
| 1.842773
| -1.678258
| 1.586745
| -1.890469
| 7.794596
| 0.380597
| 0.721928
| 4.062942
| 86.816358
| 4.5
| 2.119172
| 2.935669
| 2
| 0.698482
| 2.095445
| 0.447833
| 1.3435
| 0
| 0
| 0
| 0
| -0.13
| 3.60964
| 4.87
| 0.925121
| 800.769408
| 29.006183
| 0
| 0
| 0
| 0
| 0
| 10.399001
| 9.1055
| 0
| 8.417797
| 0
| 0
| 0
| 0
| 0
| 17.523297
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.523297
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 74.6
| 10.399001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.523297
| 31.583333
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -4.666667
| 0
| 5
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| -0.6528
| 14.1774
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
OS(=O)(=O)O
|
1,117
| 8.291667
| 8.291667
| 0.75
| -0.75
| 0.37409
| 64.065
| 64.065
| 63.9619
| 18
| 0
| 0.335216
| -0.167608
| 0.335216
| 0.167608
| 1.333333
| 1.333333
| 1.333333
| 32.129
| 15.938
| 1.115302
| -0.946694
| 0.845912
| -1.181212
| 7.513476
| 0.629924
| 0.918296
| 3.265986
| 23.774438
| 2.707107
| 1.224745
| 2.041241
| 1.414214
| 0.333333
| 1
| 0.068041
| 0.204124
| 0
| 0
| 0
| 0
| -0.18
| 2.754888
| 2.82
| 1.82
| 1.82
| 21.063621
| 0
| 0
| 0
| 0
| 0
| 11.571062
| 0
| 0
| 8.417797
| 0
| 0
| 0
| 0
| 0
| 8.417797
| 11.571062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.417797
| 11.571062
| 0
| 0
| 0
| 0
| 0
| 0
| 34.14
| 11.571062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.417797
| 16.583333
| -0.75
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| -0.6702
| 8.9198
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
O=S=O
|
1,118
| 11.506697
| 11.506697
| 0.273135
| -5.107513
| 0.045596
| 859.163
| 774.491
| 858.569228
| 336
| 0
| 0.480916
| -0.302318
| 0.480916
| 0.302318
| 0.355932
| 0.559322
| 0.762712
| 31.270255
| 10.02342
| 2.313768
| -2.107932
| 2.570189
| -1.943322
| 7.602471
| 0.190642
| 3.100308
| 4.303081
| 1,635.596549
| 44.693813
| 39.077593
| 40.866447
| 27.668231
| 21.952761
| 24.978503
| 16.92039
| 19.750052
| 10.222076
| 12.373792
| 6.308688
| 7.835465
| -2.34
| 690,599,762,706.9318
| 56.66
| 33.306975
| 38.333029
| 361.434397
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 0
| 116.491246
| 191.735898
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 0
| 191.735898
| 6.606882
| 116.491246
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 0
| 191.735898
| 116.491246
| 0
| 0
| 0
| 113.29
| 15.645394
| 14.023508
| 0
| 6.606882
| 0
| 108.30625
| 62.999584
| 6.07602
| 6.923737
| 132.755931
| 9.786823
| 30.595645
| 0
| 26.642499
| 0
| 14.070318
| 0
| 0
| 42.461876
| 23.921443
| -9.914003
| 0.6
| 59
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 32
| 0
| 0
| 0
| 0
| 16.7174
| 255.2564
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C
|
1,119
| 11.519325
| 11.519325
| 0.273712
| -5.109589
| 0.042848
| 927.282
| 834.546
| 926.631829
| 364
| 0
| 0.480916
| -0.302318
| 0.480916
| 0.302318
| 0.328125
| 0.515625
| 0.703125
| 31.270256
| 10.022634
| 2.313915
| -2.107934
| 2.570304
| -1.943323
| 7.60248
| 0.190638
| 3.164079
| 4.314364
| 1,799.130558
| 48.392484
| 42.569157
| 44.358011
| 30.062078
| 24.003238
| 27.02898
| 18.509542
| 21.339204
| 11.25355
| 13.405266
| 6.95699
| 8.483766
| -2.6
| 6,976,848,252,466.499
| 61.4
| 36.510948
| 40.875852
| 392.569505
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 0
| 128.140371
| 211.501279
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 0
| 211.501279
| 6.606882
| 128.140371
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 0
| 211.501279
| 128.140371
| 0
| 0
| 0
| 113.29
| 15.645394
| 14.023508
| 0
| 6.606882
| 0
| 121.147894
| 68.572689
| 6.07602
| 6.923737
| 145.755689
| 9.786823
| 30.628801
| 0
| 26.671533
| 0
| 15.590974
| 0
| 0
| 47.231307
| 26.240172
| -9.918342
| 0.6
| 64
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 35
| 0
| 0
| 0
| 0
| 18.4439
| 278.2474
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C
|
1,120
| 9.449074
| 9.449074
| 0.053241
| -1.861111
| 0.334565
| 104.061
| 100.029
| 104.010959
| 40
| 0
| 0.339555
| -0.478993
| 0.478993
| 0.339555
| 1.714286
| 2.142857
| 2.142857
| 16.401873
| 10.415674
| 2.082251
| -1.876336
| 1.70745
| -2.195685
| 5.88379
| -0.148075
| 1.645711
| 3.551714
| 86.935697
| 5.861807
| 3.365624
| 3.365624
| 3.180739
| 1.543641
| 1.543641
| 0.919158
| 0.919158
| 0.381916
| 0.381916
| 0.058207
| 0.058207
| -0.9
| 27.977093
| 6.1
| 2.303977
| 1.884314
| 39.380647
| 10.213055
| 0
| 6.286161
| 6.103966
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 19.802129
| 12.255466
| 0
| 0
| 0
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28.572487
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 74.6
| 12.073272
| 9.589074
| 0
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 18.764537
| 15.668333
| 0
| -1.518519
| 0
| -1.914352
| 0
| 0
| 0.333333
| 7
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| -1.3692
| 19.7066
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 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
|
C(=O)C(C(=O)O)O
|
1,121
| 9.706806
| 9.706806
| 0.028935
| -3.79919
| 0.455699
| 125.149
| 118.093
| 125.014664
| 44
| 0
| 0.265602
| -0.329369
| 0.329369
| 0.265602
| 1.571429
| 2
| 2
| 32.239739
| 10.821606
| 1.978673
| -1.858834
| 1.740508
| -2.133707
| 7.853149
| 0.48319
| 1.295836
| 3.602197
| 125.870334
| 5.914214
| 3.663522
| 4.480019
| 3.06066
| 1.712831
| 3.321996
| 1.074714
| 2.64679
| 0.375805
| 1.127415
| 0.14893
| 0.446789
| -0.13
| 18.141709
| 6.87
| 2.247743
| 5.87
| 42.07272
| 5.733667
| 0
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 0
| 0
| 6.544756
| 5.752854
| 12.970547
| 10.118127
| 0
| 0
| 5.733667
| 0
| 12.29761
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 25.268157
| 10.118127
| 0
| 0
| 0
| 0
| 0
| 0
| 80.39
| 10.118127
| 8.417797
| 0
| 12.29761
| 0
| 0
| 0
| 0
| 0
| 0
| 10.286417
| 27.323472
| 0
| 0
| 0
| 4.775486
| -0.354167
| 0
| 0
| -0.028935
| -3.79919
| 1
| 7
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 0
| 0
| 0
| 0
| -1.1671
| 25.47
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CS(=O)(=O)O)N
|
1,122
| 11.789824
| 11.789824
| 0.088792
| -5.2611
| 0.355218
| 402.189
| 386.061
| 402.022933
| 142
| 0
| 0.480704
| -0.390147
| 0.480704
| 0.390147
| 1.36
| 2
| 2.6
| 31.270249
| 10.168068
| 2.389832
| -2.178863
| 2.572609
| -2.33141
| 7.602395
| -0.045023
| 2.790403
| 2.059057
| 841.998821
| 18.991199
| 12.711848
| 14.500702
| 11.377629
| 6.776156
| 9.801898
| 5.247442
| 8.077104
| 3.271774
| 5.42349
| 2.161556
| 3.760721
| -1.14
| 184,442.872064
| 20.17533
| 7.233874
| 5.415025
| 139.204328
| 24.523625
| 12.331868
| 0
| 0
| 5.559267
| 21.335138
| 18.869363
| 13.924634
| 4.310631
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 42.4881
| 15.645394
| 0
| 9.551078
| 0
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 48.152655
| 22.701338
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 197.61
| 51.93712
| 28.71911
| 0
| 11.984273
| 0
| 4.5671
| 13.120581
| 0
| 0
| 13.818357
| 14.523686
| 36.285164
| 0
| 51.369369
| 9.906872
| -1.115919
| 0
| 0
| -2.22128
| 0.726897
| -10.339992
| 0.6
| 25
| 5
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 5
| 15
| 6
| 0
| 1
| 1
| 2
| -1.28028
| 79.4999
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
|
1,123
| 11.564943
| 11.564943
| 0.025532
| -0.979071
| 0.362864
| 241.251
| 226.131
| 241.117489
| 94
| 0
| 0.29953
| -0.390639
| 0.390639
| 0.29953
| 1.529412
| 2.235294
| 2.882353
| 16.328177
| 10.04829
| 2.285732
| -2.312211
| 2.210106
| -2.483113
| 5.667924
| 0.021364
| 2.269984
| 2.27447
| 472.189397
| 12.576986
| 9.266397
| 9.266397
| 7.986071
| 5.250904
| 5.250904
| 4.040124
| 4.040124
| 2.673924
| 2.673924
| 1.748015
| 1.748015
| -1.8
| 6,417.244855
| 11.678586
| 4.224793
| 2.171195
| 96.879183
| 31.564278
| 17.609215
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 6.923737
| 6.544756
| 12.145807
| 10.213055
| 17.453588
| 0
| 9.967957
| 0
| 25.173511
| 22.912001
| 10.353804
| 0
| 0
| 21.926512
| 17.453588
| 0
| 0
| 44.975542
| 0
| 0
| 6.923737
| 4.794537
| 0
| 0
| 0
| 136.29
| 23.80904
| 15.007592
| 0
| 11.635726
| 12.362619
| 0
| 6.923737
| 0
| 0
| 20.601534
| 5.733667
| 0
| 0
| 17.816711
| 24.767849
| 5.111164
| 0.466776
| -0.463866
| -1.871041
| 1.839075
| 0
| 0.555556
| 17
| 7
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 6
| 8
| 2
| 0
| 0
| 0
| 2
| -1.7002
| 62.8581
| 0
| 2
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O
|
1,124
| 12.721221
| 12.721221
| 0.033508
| -5.57103
| 0.038611
| 977.902
| 915.406
| 977.313574
| 360
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 0.904762
| 1.52381
| 2.15873
| 32.166581
| 9.868617
| 2.500578
| -2.295615
| 2.609275
| -2.461773
| 8.131713
| -0.136587
| 3.761765
| 1.353354
| 1,924.438702
| 46.848513
| 35.55948
| 39.059259
| 29.555098
| 20.601189
| 26.107975
| 15.575321
| 20.963377
| 9.749286
| 13.783346
| 6.30077
| 9.850258
| -2.44
| 12,288,090,517,573.1
| 54.891079
| 26.042436
| 19.513974
| 369.162828
| 50.890809
| 36.259886
| 22.808218
| 11.814359
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 96.741313
| 6.420822
| 37.099
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 134.885659
| 37.789798
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 110.469794
| 12.65464
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 12.173675
| 48.24609
| 65.214047
| 0
| 0
| 41.343629
| 19.518025
| 62.339026
| 1.151513
| 88.150168
| 26.617223
| 4.285068
| -1.020378
| 0
| 6.750203
| 2.788379
| -16.394535
| 0.771429
| 63
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 31
| 0
| 1
| 1
| 3
| 3.3658
| 228.1761
| 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
| 10
| 0
|
CCCCCCCCCCCCCC(=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
|
1,125
| 2.074074
| 2.074074
| 1.416667
| 1.416667
| 0.432299
| 88.175
| 80.111
| 88.034671
| 30
| 0
| -0.006724
| -0.162007
| 0.162007
| 0.006724
| 1
| 1.6
| 1.8
| 32.166502
| 10.393584
| 1.950748
| -1.691119
| 2.142401
| -1.580953
| 7.990153
| 0.949365
| 1.760495
| 2.083333
| 15.219281
| 3.535534
| 3.236675
| 4.053172
| 2.5
| 2.07735
| 3.232051
| 1.319479
| 2.544224
| 0.82735
| 1.982051
| 0.51031
| 1.530931
| 0.35
| 22.886435
| 3.536916
| 1.705577
| 0.8393
| 36.951356
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 0
| 0
| 24.34735
| 0
| 0
| 0
| 11.761885
| 0
| 0
| 0
| 12.841643
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 11.505707
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.34735
| 0
| 0
| 11.761885
| 0
| 0
| 2.074074
| 0
| 0
| 0
| 2.833333
| 0
| 2.925926
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 1.5134
| 26.559
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CCSC1
|
1,126
| 10.354167
| 10.354167
| 0.42284
| -0.42284
| 0.437857
| 104.174
| 96.11
| 104.029586
| 36
| 0
| 0.023468
| -0.259585
| 0.259585
| 0.023468
| 1.166667
| 1.666667
| 1.833333
| 32.197227
| 10.393584
| 2.049954
| -1.744276
| 2.030276
| -1.851456
| 7.847311
| 0.686853
| 1.863826
| 2.367352
| 61.948337
| 4.405777
| 3.644924
| 4.46142
| 2.893847
| 2.244017
| 3.732051
| 1.555181
| 3.251331
| 0.994017
| 2.482051
| 0.628161
| 1.884484
| 0.15
| 33.548875
| 4.312602
| 1.734967
| 0.805484
| 40.2025
| 0
| 0
| 0
| 0
| 0
| 0
| 4.208898
| 0
| 0
| 0
| 0
| 12.841643
| 22.305276
| 0
| 4.208898
| 10.799569
| 0
| 0
| 0
| 12.841643
| 11.505707
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.714606
| 10.799569
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 17.07
| 10.799569
| 4.208898
| 0
| 0
| 0
| 11.505707
| 12.841643
| 0
| 0
| 0
| 0
| 10.354167
| 0
| 0
| 0
| 0
| 1.916667
| 0
| 2.374228
| 0
| -0.42284
| 1
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 1
| 0.5289
| 27.1104
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCS(=O)C1
|
1,127
| 12.285513
| 12.285513
| 0.028067
| -1.301134
| 0.251235
| 445.436
| 422.252
| 445.170981
| 170
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.21875
| 1.9375
| 2.59375
| 16.371452
| 10.104771
| 2.224015
| -2.272941
| 2.198004
| -2.411834
| 5.964956
| -0.140087
| 2.747642
| 1.541466
| 1,068.826379
| 23.250348
| 16.844513
| 16.844513
| 15.223254
| 9.722397
| 9.722397
| 7.154308
| 7.154308
| 4.762607
| 4.762607
| 3.108139
| 3.108139
| -4.29
| 10,533,591.215823
| 22.39644
| 9.678742
| 5.65017
| 180.980336
| 42.197855
| 17.54709
| 0
| 5.948339
| 11.466447
| 11.938611
| 14.383612
| 4.794537
| 4.983979
| 0
| 0
| 30.68629
| 30.761172
| 6.041841
| 24.596666
| 40.986765
| 0
| 15.284746
| 0
| 24.925325
| 34.773546
| 40.182724
| 0
| 0
| 32.560089
| 23.140975
| 0
| 0
| 63.199997
| 9.589074
| 0
| 23.199632
| 29.060005
| 0
| 0
| 0
| 211.56
| 29.446898
| 19.178149
| 0
| 30.395275
| 30.282148
| 0
| 12.132734
| 12.132734
| 0
| 31.235111
| 15.946722
| 0
| 0
| 52.549102
| 29.533372
| 6.30809
| -2.546866
| 4.932713
| -0.586806
| 0.977062
| 0
| 0.315789
| 32
| 9
| 13
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 8
| 13
| 9
| 0
| 0
| 0
| 3
| -0.282
| 115.862
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 5
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
1,128
| 8.975183
| 8.975183
| 0.177713
| 0.177713
| 0.794127
| 265.362
| 248.226
| 265.111759
| 96
| 0
| 0.224996
| -0.395996
| 0.395996
| 0.224996
| 1.444444
| 2.222222
| 2.888889
| 32.133481
| 10.241078
| 2.164487
| -2.014541
| 2.131846
| -2.352378
| 7.08956
| -0.689198
| 2.657777
| 2.230917
| 553.005593
| 13.120956
| 10.550474
| 11.36697
| 8.613392
| 5.767564
| 6.647217
| 4.16105
| 5.10037
| 2.854594
| 3.998537
| 1.766778
| 2.750856
| -1.53
| 14,107.478826
| 12.914822
| 5.409529
| 2.651003
| 109.956611
| 10.840195
| 11.642267
| 12.238684
| 5.510539
| 0
| 0
| 0
| 9.967957
| 4.5671
| 0
| 11.336786
| 6.923737
| 26.148284
| 10.440599
| 9.673627
| 17.154649
| 0
| 9.967957
| 0
| 26.813052
| 12.340549
| 33.666314
| 0
| 0
| 10.300767
| 5.817863
| 0
| 11.336786
| 21.681366
| 12.965578
| 13.847474
| 21.958931
| 11.707383
| 0
| 0
| 0
| 75.91
| 0
| 0
| 0
| 6.606882
| 24.607845
| 11.257379
| 4.877147
| 17.533629
| 19.358014
| 14.535057
| 10.840195
| 2.111157
| 1.65033
| 9.525382
| 8.975183
| 10.004728
| 1.216267
| 0
| 2.469117
| 4.714503
| 0
| 0.416667
| 18
| 3
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 2
| 6
| 4
| 0
| 0
| 0
| 2
| 0.60774
| 70.3242
| 0
| 1
| 1
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
|
1,129
| 10.660372
| 10.660372
| 0.026376
| -4.412252
| 0.520728
| 345.341
| 327.197
| 345.078089
| 120
| 0
| 0.469087
| -0.383155
| 0.469087
| 0.383155
| 1.454545
| 2.181818
| 2.818182
| 32.133483
| 10.241028
| 2.190578
| -2.035329
| 2.353294
| -2.352544
| 7.458307
| -0.689197
| 2.732345
| 2.056496
| 715.146973
| 16.328063
| 12.261398
| 13.972321
| 10.259839
| 6.50516
| 8.915109
| 4.761244
| 6.939916
| 3.104315
| 4.767181
| 1.922491
| 3.227738
| -1.38
| 67,117.325619
| 16.98147
| 6.803535
| 4.556209
| 131.414001
| 15.520491
| 11.642267
| 12.238684
| 5.510539
| 0
| 7.822697
| 4.523747
| 14.533005
| 4.5671
| 0
| 11.336786
| 6.923737
| 19.541402
| 17.047481
| 23.442718
| 24.977346
| 0
| 9.967957
| 0
| 26.813052
| 12.340549
| 33.666314
| 0
| 0
| 10.300767
| 5.817863
| 0
| 19.159483
| 26.361662
| 22.054373
| 13.847474
| 21.958931
| 11.707383
| 0
| 0
| 0
| 122.44
| 7.822697
| 4.565048
| 0
| 6.606882
| 24.607845
| 16.134527
| 11.336786
| 13.120581
| 17.001376
| 14.491704
| 15.520491
| 17.13438
| 1.503369
| 26.629034
| 0
| 9.646112
| 1.083841
| 0
| 2.145668
| 4.24207
| -4.412252
| 0.416667
| 22
| 4
| 8
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 3
| 10
| 6
| 0
| 0
| 0
| 2
| 0.72474
| 81.2345
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
|
1,130
| 11.405303
| 11.405303
| 0.245126
| -5.115401
| 0.351107
| 425.32
| 406.168
| 425.04442
| 144
| 0
| 0.48062
| -0.383155
| 0.48062
| 0.383155
| 1.307692
| 2
| 2.615385
| 32.133485
| 10.241028
| 2.319586
| -2.111853
| 2.569953
| -2.352559
| 7.602413
| -0.689198
| 2.802839
| 1.984053
| 884.458818
| 19.535169
| 13.972321
| 16.577672
| 11.966946
| 7.252882
| 11.158277
| 5.311449
| 9.080431
| 3.308829
| 6.637991
| 2.076917
| 4.638907
| -1.23
| 329,367.232883
| 21.074415
| 8.199052
| 6.18516
| 152.87139
| 20.413902
| 11.642267
| 12.238684
| 5.510539
| 0
| 15.645394
| 4.523747
| 19.098054
| 8.877731
| 0
| 11.336786
| 6.923737
| 19.541402
| 17.047481
| 37.21181
| 32.800043
| 0
| 9.967957
| 0
| 26.813052
| 12.340549
| 33.666314
| 0
| 0
| 10.300767
| 5.817863
| 0
| 26.98218
| 31.255074
| 30.930053
| 13.847474
| 21.958931
| 11.707383
| 0
| 0
| 0
| 168.97
| 15.645394
| 14.023508
| 0
| 13.027704
| 18.187024
| 16.134527
| 11.336786
| 13.120581
| 17.001376
| 18.802336
| 15.520491
| 32.233478
| 1.403782
| 35.444565
| 0
| 9.397
| 0.984606
| 0
| 1.921072
| 3.832385
| -9.939111
| 0.416667
| 26
| 5
| 11
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 4
| 14
| 8
| 0
| 0
| 0
| 2
| 0.84174
| 92.1448
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O
|
1,131
| 9.291667
| 9.291667
| 0.083333
| -0.881173
| 0.446627
| 92.119
| 88.087
| 91.9932
| 30
| 0
| 0.312684
| -0.48063
| 0.48063
| 0.312684
| 2
| 2.2
| 2.2
| 32.116866
| 10.83522
| 1.813335
| -1.710148
| 1.659995
| -1.922717
| 7.805503
| -0.133402
| 1.378783
| 2.847379
| 42.912609
| 4.284457
| 2.509782
| 3.404209
| 2.270056
| 1.097512
| 1.729968
| 0.551852
| 0.86808
| 0.13526
| 0.405781
| 0
| 0
| -0.18
| 9.651484
| 4.82
| 2.08178
| 3.82
| 35.215016
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 12.628789
| 0
| 0
| 0
| 0
| 5.752854
| 9.901065
| 18.598094
| 0
| 0
| 0
| 0
| 5.752854
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 16.828686
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 5.752854
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 5.106527
| 0
| 3.415895
| 9.291667
| 7.645833
| 0
| -0.964506
| 0
| 0
| 0
| 0
| 0.5
| 5
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0.0008
| 21.4888
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(=O)O)S
|
1,132
| 11.564204
| 11.564204
| 0.204977
| -0.815616
| 0.584274
| 242.231
| 228.119
| 242.090272
| 94
| 0
| 0.32996
| -0.393569
| 0.393569
| 0.32996
| 1.588235
| 2.294118
| 2.882353
| 16.542676
| 10.168189
| 2.344293
| -2.14022
| 2.26526
| -2.330719
| 5.01501
| -0.04593
| 2.645469
| 2.335396
| 520.162922
| 12.576986
| 9.29
| 9.29
| 8.024076
| 5.290837
| 5.290837
| 4.093468
| 4.093468
| 2.840228
| 2.840228
| 1.850271
| 1.850271
| -1.44
| 7,965.508655
| 12.028506
| 4.438375
| 2.166566
| 96.289549
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 14.949918
| 0
| 0
| 9.551078
| 0
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 38.578948
| 4.736863
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 104.55
| 29.684844
| 14.695602
| 0
| 13.027704
| 5.563451
| 0
| 10.763943
| 6.923737
| 0
| 4.983979
| 9.84339
| 6.543386
| 0
| 24.916213
| 18.502084
| -0.643489
| 0
| 0
| -0.580527
| 1.262333
| 0
| 0.6
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 7
| 2
| 0
| 1
| 1
| 2
| -1.51428
| 57.6793
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
|
1,133
| 10.564259
| 10.564259
| 0.334491
| -0.467037
| 0.485781
| 126.115
| 120.067
| 126.042927
| 48
| 0
| 0.325185
| -0.31385
| 0.325185
| 0.31385
| 1.444444
| 2.111111
| 2.555556
| 16.15546
| 10.39257
| 1.882471
| -1.840071
| 1.727518
| -2.221263
| 4.978296
| 1.006826
| 1.796568
| 3.523898
| 309.2243
| 6.853371
| 4.893847
| 4.893847
| 4.198377
| 2.485599
| 2.485599
| 1.754936
| 1.754936
| 1.004988
| 1.004988
| 0.477131
| 0.477131
| -1.32
| 104.200919
| 5.810208
| 1.889429
| 1.072463
| 50.558685
| 4.983979
| 0
| 0
| 0
| 5.559267
| 5.689743
| 9.778516
| 4.794537
| 0
| 0
| 0
| 6.923737
| 11.760295
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 6.923737
| 0
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 9.967957
| 0
| 6.923737
| 5.563451
| 15.785918
| 0
| 0
| 0
| 65.72
| 5.689743
| 9.589074
| 0
| 5.559267
| 5.563451
| 0
| 6.196844
| 6.923737
| 0
| 9.967957
| 0
| 0
| 0
| 25.296667
| 0
| -0.292639
| 0
| 0
| 1.376157
| 1.619815
| 0
| 0.2
| 9
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| -0.62838
| 32.4204
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CNC(=O)NC1=O
|
1,134
| 8.541389
| 8.541389
| 0.225231
| 0.225231
| 0.669277
| 143.211
| 134.139
| 143.040485
| 50
| 0
| 0.079707
| -0.395999
| 0.395999
| 0.079707
| 1.777778
| 2.555556
| 3
| 32.13348
| 10.30738
| 1.971564
| -1.896911
| 2.1095
| -1.882133
| 7.092708
| 0.300105
| 2.182505
| 2.688675
| 184.93847
| 6.690234
| 5.294239
| 6.110736
| 4.342535
| 2.841413
| 3.721066
| 1.834553
| 2.773873
| 1.183722
| 2.178594
| 0.667676
| 1.438133
| -0.41
| 152.775341
| 6.706414
| 2.939143
| 1.496284
| 58.180474
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 11.336786
| 0
| 6.923737
| 17.904851
| 11.204467
| 5.106527
| 11.336786
| 0
| 4.983979
| 0
| 13.344559
| 6.606882
| 16.081614
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 16.697388
| 6.420822
| 6.923737
| 10.571075
| 5.510539
| 0
| 0
| 0
| 33.12
| 0
| 0
| 0
| 6.606882
| 0
| 12.11475
| 4.877147
| 16.847325
| 6.923737
| 4.983979
| 5.106527
| 0
| 1.603009
| 5.234769
| 8.541389
| 2.855926
| 0
| 0
| 0.746528
| 2.185046
| 0
| 0.5
| 9
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 0.98632
| 37.6408
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=C(SC=N1)CCO
|
1,135
| 10.304656
| 10.304656
| 0.021142
| -4.314903
| 0.747037
| 223.19
| 213.11
| 223.006815
| 74
| 0
| 0.469087
| -0.302629
| 0.469087
| 0.302629
| 1.692308
| 2.384615
| 2.846154
| 32.133482
| 10.307206
| 2.130883
| -2.029729
| 2.35299
| -1.958285
| 7.458299
| 0.199254
| 2.336718
| 2.364578
| 320.189083
| 9.897341
| 7.005163
| 8.716087
| 5.988982
| 3.579009
| 5.988959
| 2.434747
| 4.61342
| 1.433442
| 2.947238
| 0.823389
| 1.915015
| -0.26
| 757.096782
| 10.818493
| 4.302981
| 3.974432
| 79.637864
| 9.786823
| 0
| 0
| 0
| 0
| 7.822697
| 4.523747
| 9.549027
| 0
| 11.336786
| 0
| 6.923737
| 11.297969
| 17.811349
| 18.875619
| 19.159483
| 0
| 4.983979
| 0
| 13.344559
| 6.606882
| 16.081614
| 0
| 0
| 0
| 0
| 0
| 19.159483
| 21.377684
| 15.509617
| 6.923737
| 10.571075
| 5.510539
| 0
| 0
| 0
| 79.65
| 7.822697
| 4.565048
| 0
| 6.606882
| 6.420822
| 10.571075
| 11.336786
| 5.510539
| 6.923737
| 9.507726
| 9.786823
| 14.607851
| 1.456048
| 21.779038
| 0
| 2.584827
| 0
| 0
| 0.487708
| 1.871653
| -4.314903
| 0.5
| 13
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 7
| 4
| 0
| 0
| 0
| 1
| 1.10332
| 48.5511
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=N1)CCOP(=O)(O)O
|
1,136
| 12.650217
| 12.650217
| 0.030073
| -5.56583
| 0.046603
| 849.643
| 807.307
| 849.157074
| 304
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.092593
| 1.759259
| 2.407407
| 32.166581
| 9.868617
| 2.500202
| -2.295615
| 2.608976
| -2.461774
| 8.136753
| -0.136582
| 3.636035
| 1.514457
| 1,842.051193
| 40.647689
| 29.151549
| 32.651327
| 24.965782
| 15.656554
| 21.16334
| 12.176924
| 17.480429
| 7.489926
| 11.582051
| 4.505599
| 8.069658
| -2.7
| 146,892,796,937.17706
| 45.68766
| 18.959668
| 13.212284
| 311.188746
| 50.890809
| 36.259886
| 17.692941
| 16.929636
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 31.685379
| 19.420579
| 30.678179
| 19.541084
| 80.484193
| 69.141353
| 0
| 30.152612
| 5.41499
| 64.759537
| 37.789798
| 24.303765
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 122.707369
| 50.697492
| 5.41499
| 40.343672
| 24.303765
| 0
| 11.163878
| 0
| 363.63
| 84.554972
| 57.865458
| 0
| 41.607352
| 11.325958
| 28.983625
| 13.847474
| 19.923495
| 0
| 34.419891
| 19.518025
| 61.986971
| 1.034607
| 87.171061
| 26.174992
| 4.838868
| -1.130337
| 0
| -5.242942
| 3.879881
| -16.379768
| 0.615385
| 54
| 10
| 24
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 9
| 28
| 20
| 0
| 1
| 1
| 3
| -0.3691
| 186.5291
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
1,137
| 11.699741
| 11.699741
| 0.028349
| -4.667434
| 0.494189
| 322.21
| 307.09
| 322.056602
| 118
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.52381
| 2.190476
| 2.809524
| 31.204462
| 10.168068
| 2.365594
| -2.161256
| 2.375297
| -2.331346
| 7.458296
| -0.045099
| 2.715744
| 2.140956
| 676.370648
| 15.784093
| 11.000924
| 11.895351
| 9.670522
| 6.028433
| 7.55873
| 4.697236
| 5.936589
| 3.06726
| 3.552681
| 2.006478
| 2.347594
| -1.29
| 37,537.018654
| 16.086961
| 5.836042
| 3.876662
| 117.746939
| 19.630214
| 12.331868
| 0
| 0
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 0
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 28.719009
| 7.822697
| 0
| 9.551078
| 0
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 43.259244
| 13.825658
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 151.08
| 44.114423
| 19.26065
| 0
| 6.420822
| 5.563451
| 4.5671
| 13.120581
| 0
| 0
| 9.507726
| 14.523686
| 21.361917
| 0
| 42.316781
| 9.787034
| -0.918387
| 0
| 0
| -1.567969
| 0.993614
| -4.667434
| 0.6
| 21
| 4
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 11
| 4
| 0
| 1
| 1
| 2
| -1.39728
| 68.5896
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
|
1,138
| 2.083333
| 2.083333
| 1.321759
| 1.321759
| 0.458806
| 92.141
| 84.077
| 92.0626
| 36
| 0
| -0.039775
| -0.062249
| 0.062249
| 0.039775
| 1
| 1.571429
| 1.857143
| 13.782105
| 10.244626
| 1.715255
| -1.822324
| 1.916279
| -1.622156
| 5.111827
| 1.475757
| 1.685616
| 3.021465
| 129.96566
| 5.112884
| 4.386751
| 4.386751
| 3.393847
| 2.410684
| 2.410684
| 1.654701
| 1.654701
| 0.940456
| 0.940456
| 0.534378
| 0.534378
| -0.78
| 47.197253
| 4.380772
| 1.783286
| 1.038264
| 43.796345
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.895287
| 6.923737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 5.563451
| 30.331835
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.563451
| 0
| 18.199101
| 19.056471
| 0
| 0
| 0
| 0
| 0
| 1.321759
| 0
| 10.261574
| 0
| 2.083333
| 0
| 0.142857
| 7
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1.99502
| 31.179
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=CC=C1
|
1,139
| 9.076667
| 9.076667
| 0.699074
| -0.712963
| 0.487291
| 126.155
| 116.075
| 126.06808
| 50
| 0
| 0.104502
| -0.385963
| 0.385963
| 0.104502
| 1.444444
| 2.111111
| 2.555556
| 16.32704
| 10.011809
| 2.157679
| -2.169997
| 2.112014
| -2.258581
| 5.22763
| 0.071557
| 1.828959
| 2.733896
| 158.299086
| 6.853371
| 5.281179
| 5.281179
| 4.215214
| 2.927081
| 2.927081
| 2.231014
| 2.231014
| 1.457426
| 1.457426
| 0.794361
| 0.794361
| -0.6
| 109.737515
| 6.519048
| 2.332287
| 1.201738
| 54.132334
| 10.213055
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.22806
| 12.496842
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 19.13167
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 22.420988
| 0
| 0
| 6.923737
| 23.801165
| 0
| 0
| 0
| 40.46
| 12.207933
| 0
| 0
| 0
| 0
| 5.573105
| 0
| 25.151798
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 18.04713
| 0.810185
| 0
| 0
| 3.686944
| 1.789074
| 0
| 0.428571
| 9
| 2
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0.2243
| 34.9106
| 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
| 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
|
CC1=CC=CC(C1O)O
|
1,140
| 12.663008
| 12.663008
| 0.01926
| -5.589847
| 0.038823
| 893.652
| 851.316
| 893.146903
| 320
| 0
| 0.480708
| -0.480995
| 0.480995
| 0.480708
| 1.070175
| 1.736842
| 2.385965
| 32.16658
| 9.868617
| 2.50034
| -2.295614
| 2.609037
| -2.46177
| 8.135782
| -0.137102
| 3.638188
| 1.478956
| 1,961.412874
| 42.932146
| 30.214118
| 33.713896
| 26.304787
| 16.252717
| 21.759502
| 12.79802
| 18.133103
| 7.540418
| 11.450747
| 4.814225
| 8.333069
| -3.23
| 489,731,223,061.1739
| 48.140759
| 20.154238
| 15.144665
| 326.509444
| 55.997336
| 36.259886
| 17.692941
| 16.929636
| 0
| 29.437397
| 37.31649
| 28.64708
| 4.310631
| 0
| 31.182464
| 12.999757
| 30.678179
| 25.961906
| 90.385258
| 75.110659
| 0
| 30.152612
| 5.41499
| 64.256622
| 37.789798
| 24.303765
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 133.783201
| 55.492029
| 5.41499
| 39.840756
| 24.303765
| 0
| 11.163878
| 0
| 400.93
| 90.524277
| 62.659995
| 0
| 53.781027
| 5.573105
| 28.983625
| 26.847232
| 0
| 0
| 34.419891
| 24.624552
| 61.9773
| 0.856307
| 97.976293
| 34.551496
| 4.560214
| -2.481984
| 0
| -6.196602
| 1.704647
| -16.44767
| 0.592593
| 57
| 11
| 26
| 0
| 1
| 1
| 0
| 2
| 2
| 20
| 10
| 30
| 22
| 0
| 1
| 1
| 3
| -0.9143
| 193.1079
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=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)CC(=O)O
|
1,141
| 9.838983
| 9.838983
| 0.667174
| -1.722065
| 0.243258
| 342.297
| 320.121
| 342.116212
| 136
| 0
| 0.189322
| -0.393567
| 0.393567
| 0.189322
| 0.565217
| 0.913043
| 1.217391
| 16.785048
| 9.979275
| 2.489785
| -2.440687
| 2.273584
| -2.633023
| 4.917383
| -0.376018
| 2.549851
| 2.070728
| 344.018438
| 17.309037
| 11.99017
| 11.99017
| 10.810968
| 7.079026
| 7.079026
| 5.530636
| 5.530636
| 3.965145
| 3.965145
| 2.491816
| 2.491816
| -0.44
| 109,799.154346
| 18.892352
| 7.630404
| 3.646723
| 130.436458
| 55.062808
| 48.831731
| 12.580053
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 55.062808
| 0
| 0
| 0
| 0
| 61.411785
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 115.477768
| 14.210589
| 0
| 0
| 0
| 0
| 0
| 0
| 189.53
| 74.625548
| 30.639164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.423644
| 15.31474
| 0
| 0
| 76.44391
| 0
| 0
| 0
| -15.590968
| -1.334349
| 0
| 1
| 23
| 8
| 11
| 0
| 2
| 2
| 0
| 0
| 0
| 11
| 8
| 11
| 4
| 0
| 2
| 2
| 2
| -5.3972
| 68.6194
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
|
1,142
| 10.767548
| 10.767548
| 0.73713
| -4.91517
| 0.181865
| 422.276
| 399.092
| 422.082542
| 160
| 0
| 0.469171
| -0.393567
| 0.469171
| 0.393567
| 0.740741
| 1.185185
| 1.62963
| 31.204462
| 9.979245
| 2.494754
| -2.442552
| 2.369388
| -2.633582
| 7.4583
| -0.375749
| 2.600694
| 2.075428
| 526.227144
| 20.516143
| 13.701094
| 14.595521
| 12.457415
| 7.816621
| 9.346918
| 6.134405
| 7.373758
| 4.192177
| 4.677597
| 2.649215
| 2.99033
| -0.29
| 514,531.660129
| 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
| 35.204213
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 29.103939
| 30.28358
| 0
| 17.409592
| 68.106668
| 0
| 0
| 0
| -17.137388
| -1.608394
| -4.91517
| 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)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O
|
1,143
| 10.041667
| 10.041667
| 0.25
| -0.25
| 0.297545
| 75.111
| 66.039
| 75.068414
| 32
| 0
| 0.067413
| -0.63336
| 0.63336
| 0.067413
| 1.2
| 1.2
| 1.2
| 16.535772
| 10.96018
| 1.789231
| -2.26541
| 1.765119
| -2.24514
| 4.049581
| -0.817828
| 0.721928
| 3.023716
| 22.364528
| 4.5
| 3.855462
| 3.855462
| 2
| 1.524215
| 1.524215
| 1.889363
| 1.889363
| 0
| 0
| 0
| 0
| -0.08
| 3.60964
| 4.92
| 0.953692
| 2,257.92
| 32.187213
| 9.853592
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21.143016
| 4.646339
| 0
| 0
| 0
| 0
| 0
| 21.143016
| 5.207253
| 0
| 0
| 0
| 0
| 0
| 0
| 25.789355
| 0
| 5.207253
| 0
| 0
| 0
| 0
| 0
| 23.06
| 0
| 5.207253
| 0
| 4.646339
| 0
| 0
| 0
| 21.143016
| 0
| 0
| 0
| -0.25
| 0
| 0
| 10.041667
| 0
| 0
| 0
| 0
| 0
| 4.708333
| 1
| 5
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0.1904
| 21.3994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)[O-]
|
1,144
| 2
| 2
| 2
| 2
| 0.384463
| 59.112
| 50.04
| 59.073499
| 26
| 0
| -0.014001
| -0.312432
| 0.312432
| 0.014001
| 1
| 1
| 1
| 15.008502
| 11.011498
| 1.576336
| -1.900769
| 1.472942
| -1.993142
| 4.088581
| 0.505419
| 0.811278
| 2.32379
| 8
| 3.57735
| 3.447214
| 3.447214
| 1.732051
| 1.341641
| 1.341641
| 1.341641
| 1.341641
| 0
| 0
| 0
| 0
| -0.04
| 3.245112
| 3.96
| 1.297838
| 1,128.96
| 27.228969
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21.143016
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 21.143016
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.042926
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.042926
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0.1778
| 19.611
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C
|
1,145
| 2.194444
| 2.194444
| 0.638889
| 0.638889
| 0.369154
| 77.172
| 68.1
| 77.041948
| 26
| 0
| 0.096899
| -0.021857
| 0.096899
| 0.021857
| 1
| 1
| 1
| 32.215496
| 11.864504
| 1.771624
| -1.694582
| 1.632959
| -1.836859
| 7.943232
| 2.176768
| 0.811278
| 2.32379
| 8
| 3.57735
| 3.408248
| 4.224745
| 1.732051
| 1.224745
| 3.674235
| 1.224745
| 3.674235
| 0
| 0
| 0
| 0
| 0.35
| 3.245112
| 4.35
| 1.648507
| 34.962245
| 30.560289
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.894981
| 0
| 18.767308
| 0
| 10.894981
| 0
| 0
| 0
| 0
| 18.767308
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.767308
| 10.894981
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.894981
| 0
| 0
| 0
| 0
| 18.767308
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.583333
| 0
| 0.638889
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0.4941
| 25.137
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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[S+](C)C
|
1,146
| 10.626394
| 10.626394
| 0.346574
| -0.971962
| 0.700584
| 204.229
| 192.133
| 204.089878
| 78
| 0
| 0.320317
| -0.480078
| 0.480078
| 0.320317
| 1.466667
| 2.2
| 2.933333
| 16.367554
| 10.061026
| 2.137162
| -2.038309
| 2.180542
| -2.316122
| 5.838006
| -0.137989
| 2.617486
| 2.323487
| 490.048508
| 10.836499
| 8.104021
| 8.104021
| 7.181541
| 4.716242
| 4.716242
| 3.508352
| 3.508352
| 2.431944
| 2.431944
| 1.624731
| 1.624731
| -1.81
| 3,732.535612
| 9.733912
| 3.744478
| 1.84536
| 86.712701
| 15.824173
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 18.199101
| 11.629819
| 23.52059
| 0
| 9.901065
| 16.87223
| 0
| 4.983979
| 5.733667
| 12.462662
| 0
| 36.025763
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.101652
| 11.215359
| 0
| 5.563451
| 30.462312
| 0
| 10.902925
| 0
| 79.11
| 12.011146
| 4.794537
| 0
| 0
| 6.420822
| 16.466376
| 0
| 0
| 30.462312
| 4.983979
| 10.840195
| 0
| 0
| 13.710351
| 9.753981
| 7.434909
| -0.971962
| 6.913184
| 2.159537
| 0
| 0
| 0.181818
| 15
| 4
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 4
| 3
| 0
| 0
| 0
| 2
| 1.1223
| 57.6139
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
|
1,147
| 12.244915
| 12.244915
| 0.029225
| -1.234247
| 0.028086
| 723.876
| 674.484
| 723.304381
| 274
| 0
| 0.319983
| -0.480086
| 0.480086
| 0.319983
| 0.541667
| 0.916667
| 1.3125
| 32.117977
| 10.135946
| 2.222458
| -2.1659
| 1.98565
| -2.499011
| 7.800196
| -0.139549
| 3.050099
| 3.945063
| 1,004.58616
| 36.484552
| 26.625544
| 28.414398
| 22.707723
| 15.279907
| 16.544818
| 10.518334
| 11.248631
| 6.469118
| 7.199415
| 3.616535
| 4.130755
| -3.66
| 7,119,404,741.061633
| 44.34
| 26.311848
| 22.007789
| 288.94734
| 58.89791
| 24.167363
| 0
| 35.443078
| 0
| 11.938611
| 38.356297
| 0
| 25.257578
| 0
| 0
| 45.193621
| 37.436863
| 13.089513
| 48.569352
| 72.639267
| 0
| 37.21752
| 11.467335
| 69.113115
| 50.774246
| 0
| 0
| 0
| 48.684855
| 0
| 0
| 25.257578
| 132.536353
| 38.356297
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 313.27
| 71.549052
| 38.356297
| 0
| 50.278507
| 39.020669
| 6.420822
| 0
| 0
| 0
| 62.475099
| 21.68039
| 0
| 8.050955
| 93.823016
| 35.72639
| 10.707038
| -5.703442
| -4.388451
| 1.482509
| 1.413096
| 0
| 0.703704
| 48
| 13
| 19
| 0
| 0
| 0
| 0
| 0
| 0
| 13
| 13
| 21
| 27
| 0
| 0
| 0
| 0
| -4.5755
| 180.0173
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 6
| 0
| 0
| 0
| 0
| 7
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N
|
1,148
| 5.496864
| 5.496864
| 0.710166
| 0.710166
| 0.689024
| 160.22
| 148.124
| 160.100048
| 62
| 0
| 0.045629
| -0.360889
| 0.360889
| 0.045629
| 1.25
| 2.083333
| 2.916667
| 14.668167
| 10.121488
| 1.993427
| -1.932901
| 2.167093
| -2.011502
| 5.824929
| 0.976251
| 2.501817
| 2.548405
| 375.973957
| 8.388905
| 6.878315
| 6.878315
| 5.915015
| 4.166502
| 4.166502
| 2.898172
| 2.898172
| 2.088595
| 2.088595
| 1.493955
| 1.493955
| -1.28
| 1,058.26876
| 7.373473
| 2.990847
| 1.101619
| 71.392003
| 10.717646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 24.595397
| 17.099769
| 0
| 0
| 10.902925
| 0
| 4.983979
| 5.733667
| 6.420822
| 6.544756
| 36.025763
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 11.528735
| 6.420822
| 0
| 5.563451
| 30.462312
| 0
| 10.902925
| 0
| 41.81
| 0
| 0
| 0
| 0
| 6.544756
| 6.420822
| 16.466376
| 0
| 12.263211
| 23.18308
| 5.733667
| 0
| 0
| 3.217407
| 1.294398
| 8.005244
| 0
| 8.285146
| 2.987639
| 0.710166
| 0
| 0.2
| 12
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 2
| 1.6691
| 51.0571
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=CN2)CCN
|
1,149
| 11.854042
| 11.854042
| 0.170818
| -5.672558
| 0.239389
| 482.168
| 465.032
| 481.989263
| 166
| 0
| 0.489543
| -0.390147
| 0.489543
| 0.390147
| 1.172414
| 1.793103
| 2.37931
| 31.29809
| 10.168068
| 2.424717
| -2.191307
| 2.658877
| -2.331416
| 7.661512
| -0.045013
| 2.859098
| 2.025104
| 1,011.630376
| 22.198306
| 14.422772
| 17.106053
| 13.084736
| 7.523878
| 12.045065
| 5.797647
| 10.217618
| 3.478137
| 7.280757
| 2.306854
| 5.336737
| -0.99
| 905,399.120307
| 24.281014
| 8.631789
| 7.033679
| 160.661718
| 29.417037
| 12.331868
| 0
| 0
| 5.559267
| 29.157835
| 18.869363
| 18.489682
| 8.621263
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 56.257192
| 23.468091
| 0
| 9.551078
| 0
| 31.780393
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 23.468091
| 53.046067
| 31.577018
| 6.923737
| 18.212174
| 15.785918
| 0
| 0
| 0
| 244.14
| 59.759818
| 33.284158
| 0
| 11.984273
| 0
| 4.5671
| 13.120581
| 0
| 4.983979
| 13.14501
| 19.417098
| 51.271815
| 0
| 60.631394
| 9.981416
| -1.264126
| 0
| 0
| -2.669438
| 0.547061
| -16.581455
| 0.6
| 29
| 6
| 16
| 0
| 1
| 1
| 0
| 1
| 1
| 11
| 6
| 19
| 8
| 0
| 1
| 1
| 2
| -1.16328
| 90.4102
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
1,150
| 8.868056
| 8.868056
| 5.666667
| -5.666667
| 0.556691
| 249.852
| 247.836
| 249.94624
| 32
| 0
| null | null | null | null | 1.2
| 1.2
| 1.2
| null | null | null | null | null | null | null | null | 0.721928
| 4.062942
| 86.816358
| 4.5
| 2.119172
| 5.05258
| 2
| 0.698482
| 5.717319
| 0.447833
| 3.665675
| 0
| 0
| 0
| 0
| 0.208312
| 3.60964
| 5.208312
| 1.123865
| 472.934899
| 31.770967
| 0
| 0
| 0
| 0
| 0
| 31.061422
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.061422
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.519764
| 23.541658
| 0
| 0
| 0
| 0
| 0
| 0
| 74.6
| 16.746544
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.314878
| 32.083333
| -5.666667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| -1.3541
| 5.8106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
O[W](=O)(=O)O
|
1,151
| 10.396196
| 10.396196
| 0.159858
| -1.020301
| 0.62772
| 181.191
| 170.103
| 181.073893
| 70
| 0
| 0.320316
| -0.507967
| 0.507967
| 0.320316
| 1.384615
| 1.923077
| 2.384615
| 16.367595
| 10.071564
| 2.108582
| -2.05119
| 2.101425
| -2.316445
| 5.730395
| -0.137997
| 2.084518
| 2.641764
| 294.233053
| 9.844935
| 6.973884
| 6.973884
| 6.092224
| 3.856515
| 3.856515
| 2.815302
| 2.815302
| 1.709153
| 1.709153
| 0.973275
| 0.973275
| -1.55
| 758.764388
| 9.537336
| 3.909516
| 2.757388
| 75.61611
| 15.946722
| 11.791353
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 24.117007
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 5.733667
| 12.462662
| 0
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 22.224201
| 11.215359
| 0
| 5.563451
| 24.265468
| 0
| 0
| 0
| 83.55
| 12.011146
| 4.794537
| 0
| 12.170333
| 0
| 5.563451
| 12.132734
| 12.132734
| 0
| 0
| 15.946722
| 0
| 0
| 10.396196
| 17.475926
| 6.123313
| -0.860443
| 5.424915
| 0.273426
| 0
| 0
| 0.222222
| 13
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 3
| 0
| 0
| 0
| 1
| 0.3466
| 47.422
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(=O)O)N)O
|
1,152
| 10.844328
| 10.844328
| 0.281832
| -0.904181
| 0.068177
| 867.397
| 772.645
| 866.715211
| 354
| 0
| 0.168827
| -0.494341
| 0.494341
| 0.168827
| 0.365079
| 0.587302
| 0.825397
| 16.522353
| 9.879779
| 2.338958
| -2.298539
| 2.335852
| -2.307667
| 5.39045
| 0.07937
| 3.214291
| 2.302266
| 1,750.389327
| 47.157915
| 43.074156
| 43.074156
| 29.97858
| 24.400611
| 24.400611
| 18.93804
| 18.93804
| 12.439601
| 12.439601
| 7.873886
| 7.873886
| -3.6
| 9,575,954,650,069.34
| 57.416835
| 33.844955
| 26.707852
| 388.440384
| 19.686781
| 12.207933
| 11.51833
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 116.491246
| 216.226666
| 0
| 14.219595
| 19.686781
| 0
| 0
| 0
| 0
| 217.28839
| 14.219595
| 139.155785
| 0
| 0
| 0
| 0
| 0
| 0
| 36.640583
| 9.473726
| 0
| 205.080457
| 139.155785
| 0
| 0
| 0
| 58.92
| 12.207933
| 10.213055
| 0
| 11.51833
| 6.420822
| 107.458533
| 89.213105
| 0
| 6.923737
| 136.92131
| 9.473726
| 10.663548
| 0
| 0
| 21.480328
| 16.195551
| 0.569144
| 0
| 43.012248
| 26.597874
| 2.981307
| 0.59322
| 63
| 2
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 2
| 4
| 31
| 0
| 0
| 0
| 1
| 17.4375
| 276.7246
| 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
| 20
| 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
| 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
|
CC1=C(C(C(=C(C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
|
1,153
| 10.816961
| 10.816961
| 0.282093
| -0.901663
| 0.09184
| 731.159
| 652.535
| 730.590011
| 298
| 0
| 0.168827
| -0.494341
| 0.494341
| 0.168827
| 0.433962
| 0.698113
| 0.981132
| 16.522328
| 9.87978
| 2.338595
| -2.298539
| 2.334809
| -2.307667
| 5.390031
| 0.07937
| 3.090525
| 2.337847
| 1,427.923185
| 39.760573
| 36.091028
| 36.091028
| 25.190886
| 20.299658
| 20.299658
| 15.759736
| 15.759736
| 10.376652
| 10.376652
| 6.577283
| 6.577283
| -3.08
| 93,961,155,010.22998
| 47.940032
| 27.494545
| 20.821073
| 326.170169
| 19.686781
| 12.207933
| 11.51833
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 93.192997
| 176.695905
| 0
| 14.219595
| 19.686781
| 0
| 0
| 0
| 0
| 177.757629
| 14.219595
| 115.857536
| 0
| 0
| 0
| 0
| 0
| 0
| 36.640583
| 9.473726
| 0
| 165.549696
| 115.857536
| 0
| 0
| 0
| 58.92
| 12.207933
| 10.213055
| 0
| 11.51833
| 6.420822
| 88.196069
| 71.646075
| 0
| 6.923737
| 110.921796
| 9.473726
| 10.64235
| 0
| 0
| 21.426937
| 13.145764
| 0.569677
| 0
| 33.450537
| 21.953359
| 2.978043
| 0.591837
| 53
| 2
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 2
| 4
| 25
| 0
| 0
| 0
| 1
| 13.9845
| 230.7426
| 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
| 16
| 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
| 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
|
CC1=C(C(C(=C(C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
|
1,154
| 12.898201
| 12.898201
| 0.006669
| -0.28366
| 0.051463
| 863.365
| 772.645
| 862.683911
| 350
| 0
| 0.227818
| -0.489499
| 0.489499
| 0.227818
| 0.349206
| 0.571429
| 0.809524
| 16.512023
| 9.900723
| 2.336023
| -2.192768
| 2.283584
| -2.243998
| 6.230183
| -0.120714
| 3.214291
| 2.305933
| 1,844.232906
| 47.157915
| 42.841525
| 42.841525
| 29.97858
| 24.137761
| 24.137761
| 18.616264
| 18.616264
| 12.091985
| 12.091985
| 7.590773
| 7.590773
| -4.18
| 9,575,954,650,069.34
| 56.837001
| 33.346107
| 26.265598
| 387.174961
| 9.473726
| 0
| 0
| 23.08482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 116.491246
| 205.080457
| 11.146209
| 14.219595
| 19.0628
| 11.56649
| 0
| 0
| 0
| 205.080457
| 14.219595
| 139.155785
| 0
| 0
| 0
| 0
| 0
| 0
| 25.786085
| 19.0628
| 0
| 205.080457
| 139.155785
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.08482
| 17.567031
| 96.312324
| 89.213105
| 6.923737
| 0
| 136.92131
| 9.473726
| 10.342807
| 0
| 25.541264
| 0
| 15.472046
| -0.571664
| 0
| 44.277451
| 26.327345
| 2.777418
| 0.559322
| 63
| 0
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 4
| 31
| 0
| 0
| 0
| 1
| 17.8539
| 274.725
| 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
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
|
1,155
| 12.864457
| 12.864457
| 0.006398
| -0.283389
| 0.069416
| 727.127
| 652.535
| 726.558711
| 294
| 0
| 0.227818
| -0.489499
| 0.489499
| 0.227818
| 0.415094
| 0.679245
| 0.962264
| 16.512002
| 9.900723
| 2.335664
| -2.192768
| 2.281877
| -2.243998
| 6.230113
| -0.120714
| 3.090525
| 2.343283
| 1,518.921713
| 39.760573
| 35.858397
| 35.858397
| 25.190886
| 20.036808
| 20.036808
| 15.43796
| 15.43796
| 10.029036
| 10.029036
| 6.29417
| 6.29417
| -3.66
| 93,961,155,010.22998
| 47.360268
| 27.00269
| 20.396352
| 324.904746
| 9.473726
| 0
| 0
| 23.08482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 93.192997
| 165.549696
| 11.146209
| 14.219595
| 19.0628
| 11.56649
| 0
| 0
| 0
| 165.549696
| 14.219595
| 115.857536
| 0
| 0
| 0
| 0
| 0
| 0
| 25.786085
| 19.0628
| 0
| 165.549696
| 115.857536
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.08482
| 17.567031
| 77.049859
| 71.646075
| 6.923737
| 0
| 110.921796
| 9.473726
| 10.32161
| 0
| 25.475428
| 0
| 12.425578
| -0.57058
| 0
| 34.721876
| 21.685268
| 2.774154
| 0.55102
| 53
| 0
| 4
| 1
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 4
| 25
| 0
| 0
| 0
| 1
| 14.4009
| 228.743
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
|
1,156
| 11.672046
| 11.672046
| 0.703729
| -5.317084
| 0.268575
| 404.161
| 390.049
| 404.002197
| 142
| 0
| 0.480704
| -0.387419
| 0.480704
| 0.387419
| 1.2
| 1.84
| 2.4
| 31.270249
| 10.128331
| 2.452705
| -2.173264
| 2.572664
| -2.372182
| 7.602395
| -0.054202
| 2.708669
| 2.094179
| 828.365013
| 18.991199
| 12.106655
| 13.89551
| 11.394466
| 6.467858
| 9.4936
| 4.900242
| 7.729904
| 3.074013
| 5.225729
| 2.049998
| 3.649163
| -1.18
| 181,258.683138
| 20.135828
| 7.209648
| 5.151484
| 137.63362
| 29.630153
| 18.311899
| 6.227901
| 0
| 5.559267
| 21.335138
| 18.869363
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 6.606882
| 47.594628
| 15.645394
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 59.363149
| 22.701338
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 217.84
| 58.041087
| 28.932226
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 8.834379
| 19.417098
| 35.640546
| 0
| 50.681396
| 19.777427
| -1.645413
| 0
| 0.961789
| -5.246266
| -0.902174
| -10.489527
| 0.555556
| 25
| 6
| 14
| 0
| 1
| 1
| 0
| 1
| 1
| 10
| 6
| 16
| 6
| 0
| 1
| 1
| 2
| -2.6179
| 76.1527
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
|
1,157
| 12.058658
| 12.058658
| 0.216079
| -5.309698
| 0.140098
| 535.292
| 512.108
| 535.06044
| 194
| 0
| 0.480708
| -0.387419
| 0.480708
| 0.387419
| 1
| 1.617647
| 2.235294
| 31.27037
| 10.128331
| 2.459175
| -2.321827
| 2.602669
| -2.546348
| 7.607515
| -0.162055
| 3.010502
| 1.550702
| 1,063.276696
| 25.258784
| 17.01663
| 18.805484
| 15.794131
| 9.497026
| 12.487916
| 7.162997
| 10.206815
| 4.76707
| 7.368694
| 3.047088
| 5.137958
| -1.34
| 18,619,967.285735
| 27.250902
| 10.732317
| 6.655507
| 189.023686
| 39.686659
| 36.747733
| 6.227901
| 0
| 5.559267
| 21.335138
| 28.709898
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 19.944581
| 62.174881
| 15.645394
| 0
| 14.867867
| 0
| 42.975634
| 19.944581
| 33.101295
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 96.456325
| 31.961948
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 268.56
| 83.083803
| 48.932104
| 0
| 6.730817
| 0
| 16.83031
| 0
| 0
| 4.983979
| 18.674914
| 9.473726
| 48.166585
| 0
| 44.318998
| 41.701057
| -1.68444
| 0
| 0.955167
| -9.656686
| -1.963255
| -10.559649
| 0.714286
| 34
| 8
| 18
| 0
| 2
| 2
| 0
| 1
| 1
| 15
| 8
| 20
| 9
| 0
| 2
| 2
| 3
| -3.9684
| 104.7752
| 0
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1NC(C(C(O1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O
|
1,158
| 13.020009
| 13.020009
| 0.483498
| -5.88251
| 0.054426
| 879.612
| 836.268
| 879.182406
| 328
| 0
| 0.483038
| -0.481229
| 0.483038
| 0.481229
| 0.948276
| 1.603448
| 2.172414
| 31.270375
| 9.960883
| 2.517964
| -2.442547
| 2.612568
| -2.657779
| 7.607671
| -0.260604
| 3.386362
| 1.705996
| 1,877.59799
| 43.860714
| 30.454405
| 32.243259
| 26.854788
| 16.811339
| 19.802229
| 12.731058
| 15.727496
| 8.2754
| 10.87586
| 5.419962
| 7.584321
| -3.99
| 757,851,007,463.1241
| 48.379195
| 20.317466
| 13.263824
| 324.742223
| 70.586942
| 60.853287
| 12.517928
| 17.721539
| 5.559267
| 33.273748
| 42.571258
| 18.719171
| 4.310631
| 0
| 0
| 20.268296
| 25.607769
| 13.213764
| 101.097485
| 45.305544
| 0
| 25.501444
| 0
| 106.98407
| 13.213764
| 33.101295
| 0
| 0
| 27.199376
| 0
| 0
| 15.645394
| 159.994293
| 60.671497
| 0
| 39.840756
| 21.852285
| 0
| 0
| 0
| 427.66
| 155.981177
| 78.011317
| 0
| 0
| 4.5671
| 33.034422
| 0
| 0
| 4.983979
| 24.784744
| 23.840863
| 56.47161
| 0
| 106.035706
| 66.028563
| -1.848761
| -5.941894
| -4.0693
| -16.754235
| 0.948447
| -11.592359
| 0.678571
| 58
| 12
| 28
| 0
| 2
| 2
| 0
| 1
| 1
| 20
| 12
| 30
| 20
| 0
| 2
| 2
| 3
| -5.2982
| 182.7532
| 2
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 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(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
|
1,159
| 13.241854
| 13.241854
| 0.00343
| -5.93665
| 0.036456
| 1,051.796
| 996.356
| 1,051.267198
| 396
| 0
| 0.483038
| -0.480086
| 0.483038
| 0.480086
| 0.842857
| 1.471429
| 2.042857
| 31.270378
| 9.960882
| 2.519121
| -2.442548
| 2.612839
| -2.657783
| 7.607696
| -0.260604
| 3.53073
| 1.640731
| 2,266.093497
| 52.998542
| 37.071486
| 38.860341
| 32.463849
| 20.70905
| 23.69994
| 15.671291
| 18.667729
| 10.247036
| 12.847496
| 6.616824
| 8.781183
| -5.09
| 171,852,644,560,086.72
| 59.219834
| 25.854002
| 17.343631
| 393.303849
| 86.743926
| 72.936969
| 12.517928
| 23.628719
| 5.559267
| 39.243054
| 47.365796
| 23.513708
| 4.310631
| 0
| 0
| 39.530761
| 25.607769
| 13.213764
| 115.793086
| 57.182029
| 0
| 30.818233
| 5.733667
| 138.330216
| 13.213764
| 33.101295
| 0
| 0
| 38.249832
| 0
| 0
| 15.645394
| 189.060987
| 70.260571
| 0
| 59.103221
| 21.852285
| 0
| 0
| 0
| 520.08
| 179.941343
| 92.706919
| 0
| 19.262465
| 4.5671
| 33.034422
| 0
| 0
| 4.983979
| 30.101533
| 29.574531
| 56.786544
| 0
| 131.709802
| 78.397916
| 3.51352
| -8.570325
| -7.111118
| -17.550668
| 0.794287
| -11.692181
| 0.685714
| 70
| 16
| 33
| 0
| 2
| 2
| 0
| 1
| 1
| 23
| 15
| 35
| 27
| 0
| 2
| 2
| 3
| -6.2312
| 224.1461
| 3
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 3
| 3
| 7
| 4
| 0
| 0
| 0
| 1
| 5
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 4
| 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(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
|
1,160
| 12.698245
| 12.698245
| 0.703468
| -5.763563
| 0.054494
| 677.402
| 648.17
| 677.087049
| 248
| 0
| 0.483039
| -0.478392
| 0.483039
| 0.478392
| 1.090909
| 1.75
| 2.318182
| 31.270373
| 9.963225
| 2.518101
| -2.434364
| 2.61232
| -2.647533
| 7.607642
| -0.25058
| 3.180077
| 1.722507
| 1,447.509026
| 33.145535
| 22.343289
| 24.132143
| 20.351881
| 12.187457
| 15.178347
| 9.236825
| 12.233263
| 6.04828
| 8.64874
| 4.096805
| 6.261164
| -2.82
| 1,426,180,199.733363
| 35.656682
| 14.082679
| 8.666389
| 244.754559
| 54.846838
| 36.561673
| 24.381059
| 5.90718
| 5.559267
| 27.304443
| 28.187647
| 18.719171
| 4.310631
| 0
| 0
| 6.578936
| 19.186948
| 13.213764
| 81.607346
| 27.521879
| 0
| 14.867867
| 0
| 62.107304
| 13.213764
| 45.439396
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 118.916453
| 46.287885
| 0
| 13.151638
| 34.190386
| 0
| 0
| 0
| 332.16
| 112.927385
| 58.521178
| 0
| 0
| 4.5671
| 19.186948
| 0
| 0
| 4.983979
| 20.730103
| 23.840863
| 54.95589
| 0
| 68.375558
| 51.725979
| -1.796064
| -3.52103
| -0.892661
| -13.508827
| 1.981535
| -11.375936
| 0.6
| 44
| 9
| 22
| 0
| 2
| 2
| 0
| 1
| 1
| 17
| 9
| 24
| 13
| 0
| 2
| 2
| 3
| -4.0273
| 136.026
| 1
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O
|
1,161
| 12.875308
| 12.875308
| 0.701447
| -5.799281
| 0.075327
| 750.497
| 714.209
| 750.139813
| 278
| 0
| 0.483038
| -0.479725
| 0.483038
| 0.479725
| 1.040816
| 1.693878
| 2.265306
| 31.270374
| 9.960914
| 2.516902
| -2.442414
| 2.612379
| -2.657219
| 7.607652
| -0.260608
| 3.262384
| 1.731393
| 1,571.017627
| 37.007343
| 25.699131
| 27.487985
| 22.656411
| 14.090332
| 17.081222
| 10.73747
| 13.733908
| 6.99108
| 9.591539
| 4.594236
| 6.758595
| -2.93
| 13,330,809,643.21495
| 40.499073
| 16.394397
| 10.538393
| 274.250372
| 60.163626
| 54.811446
| 12.517928
| 11.814359
| 5.559267
| 27.304443
| 37.776721
| 13.924634
| 4.310631
| 0
| 0
| 13.847474
| 19.186948
| 13.213764
| 86.401883
| 33.429059
| 0
| 20.184655
| 0
| 88.100586
| 13.213764
| 33.101295
| 0
| 0
| 21.882588
| 0
| 0
| 15.645394
| 136.96944
| 51.082423
| 0
| 26.999113
| 21.852285
| 0
| 0
| 0
| 361.26
| 125.221207
| 63.315715
| 0
| 0
| 4.5671
| 33.034422
| 0
| 0
| 4.983979
| 19.467956
| 23.840863
| 56.038516
| 0
| 81.310673
| 54.412929
| -1.807987
| -3.257276
| -2.246108
| -15.042855
| 1.145768
| -11.442548
| 0.695652
| 49
| 10
| 24
| 0
| 2
| 2
| 0
| 1
| 1
| 18
| 10
| 26
| 15
| 0
| 2
| 2
| 3
| -4.6478
| 153.9527
| 1
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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(C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
|
1,162
| 12.134558
| 12.134558
| 0.724613
| -5.562411
| 0.120018
| 566.302
| 542.11
| 566.055021
| 206
| 0
| 0.483058
| -0.393579
| 0.483058
| 0.393579
| 1.027778
| 1.694444
| 2.305556
| 31.270371
| 10.071544
| 2.507539
| -2.216372
| 2.612701
| -2.400379
| 7.60762
| -0.143661
| 3.211656
| 1.595351
| 1,125.772869
| 26.999271
| 17.858651
| 19.647505
| 16.653503
| 9.989945
| 12.980835
| 7.683826
| 10.680264
| 5.130843
| 7.731302
| 3.377097
| 5.535032
| -1.38
| 44,780,258.396822
| 29.180035
| 11.159016
| 6.539616
| 199.427233
| 49.899713
| 42.727765
| 12.517928
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 13.213764
| 72.387936
| 15.645394
| 0
| 9.551078
| 0
| 55.245693
| 13.213764
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 112.208621
| 31.961948
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 296.99
| 95.353861
| 54.038631
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 13.358126
| 14.580253
| 48.031936
| 0
| 44.467691
| 58.290952
| -1.742269
| 0
| 0.929514
| -15.074242
| -1.92831
| -11.030827
| 0.733333
| 36
| 9
| 19
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 21
| 10
| 0
| 2
| 2
| 3
| -4.7937
| 108.7861
| 0
| 6
| 6
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O)O)O)O)O
|
1,163
| 12.06869
| 12.06869
| 0.602213
| -5.473742
| 0.146374
| 536.276
| 514.1
| 536.044456
| 194
| 0
| 0.483058
| -0.3879
| 0.483058
| 0.3879
| 1.029412
| 1.705882
| 2.352941
| 31.270371
| 10.063181
| 2.473536
| -2.346148
| 2.610347
| -2.529465
| 7.607614
| -0.245296
| 3.003018
| 1.59427
| 1,076.279072
| 25.421921
| 16.834087
| 18.622941
| 15.704815
| 9.393357
| 12.384247
| 7.233887
| 10.230325
| 4.762168
| 7.362628
| 3.068499
| 5.237601
| -1.34
| 16,666,464.203197
| 27.250902
| 10.336033
| 6.25623
| 188.268057
| 44.793186
| 36.623798
| 12.517928
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 13.213764
| 67.281408
| 15.645394
| 0
| 9.551078
| 0
| 49.141726
| 13.213764
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 100.998127
| 31.961948
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 276.76
| 89.249895
| 54.038631
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 13.358126
| 9.473726
| 47.737463
| 0
| 44.310576
| 48.77376
| -1.717938
| 0
| 0.939389
| -12.952888
| -1.594209
| -10.885042
| 0.714286
| 34
| 8
| 18
| 0
| 2
| 2
| 0
| 1
| 1
| 15
| 8
| 20
| 8
| 0
| 2
| 2
| 3
| -4.1546
| 102.7793
| 0
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O
|
1,164
| 12.154474
| 12.154474
| 0.722789
| -5.592374
| 0.126671
| 566.302
| 542.11
| 566.055021
| 206
| 0
| 0.483058
| -0.393567
| 0.483058
| 0.393567
| 0.916667
| 1.555556
| 2.166667
| 31.270371
| 9.995068
| 2.492036
| -2.391239
| 2.611373
| -2.584579
| 7.607618
| -0.280111
| 3.055525
| 1.611365
| 1,123.772869
| 26.999271
| 17.858651
| 19.647505
| 16.653503
| 9.989945
| 12.980835
| 7.680907
| 10.677345
| 5.156379
| 7.756839
| 3.350949
| 5.508883
| -1.38
| 41,785,932.714808
| 29.180035
| 11.159016
| 6.539616
| 199.427233
| 49.899713
| 42.727765
| 12.517928
| 0
| 5.559267
| 21.335138
| 23.39311
| 13.924634
| 4.310631
| 0
| 0
| 0
| 12.263211
| 13.213764
| 72.387936
| 15.645394
| 0
| 9.551078
| 0
| 55.245693
| 13.213764
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 15.645394
| 112.208621
| 31.961948
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 296.99
| 95.353861
| 54.038631
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 13.358126
| 14.580253
| 48.073991
| 0
| 44.503746
| 58.562808
| -1.74542
| 0
| 0.928242
| -15.378471
| -1.925198
| -11.075253
| 0.733333
| 36
| 9
| 19
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 21
| 9
| 0
| 2
| 2
| 3
| -4.7937
| 108.7861
| 0
| 6
| 6
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
|
1,165
| 12.438665
| 12.438665
| 0.722977
| -5.627088
| 0.112914
| 607.355
| 580.139
| 607.08157
| 222
| 0
| 0.483038
| -0.393567
| 0.483038
| 0.393567
| 1.051282
| 1.692308
| 2.282051
| 31.270372
| 9.969337
| 2.49964
| -2.416204
| 2.611569
| -2.639156
| 7.607631
| -0.247411
| 3.096425
| 1.655835
| 1,239.282494
| 29.283728
| 19.819685
| 21.60854
| 18.04735
| 10.974545
| 13.965436
| 8.416622
| 11.41306
| 5.558703
| 8.159163
| 3.756847
| 5.921206
| -1.87
| 154,682,644.860776
| 31.654917
| 12.332237
| 7.658656
| 217.074268
| 50.109975
| 42.665639
| 12.517928
| 5.90718
| 5.559267
| 21.335138
| 28.187647
| 13.924634
| 4.310631
| 0
| 0
| 0
| 19.186948
| 13.213764
| 72.075946
| 21.552574
| 0
| 14.867867
| 0
| 62.107304
| 13.213764
| 33.101295
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 112.947148
| 36.756485
| 0
| 13.151638
| 21.852285
| 0
| 0
| 0
| 305.86
| 101.198915
| 58.833168
| 0
| 0
| 0
| 23.754047
| 0
| 0
| 4.983979
| 18.674914
| 9.473726
| 49.192488
| 0
| 56.422442
| 51.91914
| -1.753517
| -0.795843
| -0.766499
| -13.024373
| -0.939515
| -11.143213
| 0.705882
| 39
| 9
| 20
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 22
| 10
| 0
| 2
| 2
| 3
| -4.6499
| 120.384
| 0
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
|
1,166
| 12.435264
| 12.435264
| 0.699905
| -5.758134
| 0.111023
| 621.338
| 596.138
| 621.060834
| 226
| 0
| 0.483039
| -0.479243
| 0.483039
| 0.479243
| 1.05
| 1.7
| 2.275
| 31.270372
| 9.965689
| 2.518481
| -2.406225
| 2.61168
| -2.647233
| 7.607636
| -0.243418
| 3.094264
| 1.676244
| 1,316.769624
| 30.153972
| 20.020827
| 21.809681
| 18.420029
| 10.966475
| 13.957366
| 8.454434
| 11.450872
| 5.523237
| 8.123697
| 3.741487
| 5.905846
| -2.36
| 217,366,856.523244
| 32.158313
| 12.24914
| 7.474642
| 221.23579
| 50.109975
| 36.561673
| 18.621894
| 5.90718
| 5.559267
| 27.304443
| 28.187647
| 18.719171
| 4.310631
| 0
| 0
| 0
| 19.186948
| 6.606882
| 76.870483
| 27.521879
| 0
| 14.867867
| 0
| 62.107304
| 6.606882
| 33.101295
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 112.309571
| 41.551023
| 0
| 13.151638
| 21.852285
| 0
| 0
| 0
| 322.93
| 100.561339
| 58.521178
| 0
| 0
| 4.5671
| 19.186948
| 0
| 0
| 10.300767
| 13.358126
| 14.580253
| 48.705786
| 0
| 67.667537
| 51.573652
| -1.792128
| -2.724229
| -0.948525
| -14.698006
| -0.152969
| -11.353339
| 0.647059
| 40
| 9
| 21
| 0
| 2
| 2
| 0
| 1
| 1
| 16
| 9
| 23
| 10
| 0
| 2
| 2
| 3
| -4.5576
| 120.934
| 1
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
|
1,167
| 12.715799
| 12.715799
| 0.708855
| -5.741136
| 0.089318
| 679.418
| 648.17
| 679.102699
| 250
| 0
| 0.483038
| -0.479328
| 0.483038
| 0.479328
| 1.090909
| 1.75
| 2.318182
| 31.270373
| 9.961456
| 2.515886
| -2.440277
| 2.612271
| -2.654269
| 7.607641
| -0.261732
| 3.180077
| 1.718751
| 1,402.54709
| 33.145535
| 22.713532
| 24.502387
| 20.351881
| 12.481507
| 15.472398
| 9.507194
| 12.503632
| 6.240429
| 8.840889
| 4.198164
| 6.362523
| -2.4
| 1,426,180,199.733363
| 36.072182
| 14.353835
| 8.861138
| 245.444162
| 54.846838
| 42.665639
| 18.621894
| 5.90718
| 5.559267
| 27.304443
| 28.187647
| 18.719171
| 4.310631
| 0
| 0
| 6.923737
| 19.186948
| 13.213764
| 81.607346
| 27.521879
| 0
| 14.867867
| 0
| 75.135008
| 13.213764
| 33.101295
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 125.02042
| 46.287885
| 0
| 20.075376
| 21.852285
| 0
| 0
| 0
| 332.16
| 113.272187
| 63.627705
| 0
| 0
| 4.5671
| 26.110685
| 0
| 0
| 4.983979
| 14.151167
| 18.734336
| 55.280435
| 0
| 68.538578
| 51.941699
| -1.787503
| -2.345562
| -0.827587
| -14.84376
| -0.005795
| -11.339394
| 0.7
| 44
| 9
| 22
| 0
| 2
| 2
| 0
| 1
| 1
| 17
| 9
| 24
| 13
| 0
| 2
| 2
| 3
| -4.1525
| 136.348
| 1
| 4
| 4
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
|
1,168
| 12.972365
| 12.972365
| 0.275609
| -5.781729
| 0.038372
| 833.715
| 780.291
| 833.27485
| 316
| 0
| 0.483039
| -0.456994
| 0.483039
| 0.456994
| 0.945455
| 1.581818
| 2.181818
| 31.270375
| 9.962098
| 2.520225
| -2.432101
| 2.612558
| -2.651208
| 7.607659
| -0.253272
| 3.368022
| 1.601948
| 1,593.864002
| 40.92371
| 30.491707
| 32.280561
| 25.873049
| 17.995653
| 20.986543
| 13.355555
| 16.351992
| 8.842124
| 11.442583
| 6.067095
| 8.231454
| -2.4
| 296,528,965,861.6912
| 46.978577
| 21.939529
| 14.804409
| 315.458525
| 54.846838
| 36.561673
| 18.621894
| 5.90718
| 5.559267
| 27.304443
| 32.982184
| 13.924634
| 4.310631
| 0
| 64.711132
| 6.420822
| 19.186948
| 25.738552
| 81.607346
| 27.521879
| 0
| 14.867867
| 0
| 145.764046
| 13.213764
| 33.101295
| 0
| 0
| 16.565799
| 0
| 0
| 15.645394
| 125.02042
| 46.287885
| 0
| 90.704413
| 21.852285
| 0
| 0
| 0
| 332.16
| 119.693009
| 63.627705
| 0
| 6.420822
| 6.420822
| 49.437334
| 25.683286
| 0
| 4.983979
| 21.074904
| 18.734336
| 56.306865
| 0
| 70.969634
| 54.029083
| -1.780832
| -1.876068
| -0.858361
| -5.371091
| 1.101151
| -11.40927
| 0.806452
| 55
| 9
| 22
| 0
| 2
| 2
| 0
| 1
| 1
| 18
| 9
| 24
| 23
| 0
| 2
| 2
| 3
| -0.4271
| 186.725
| 0
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 7
| 0
|
CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
|
1,169
| 12.743729
| 12.743729
| 0.31423
| -5.667016
| 0.040187
| 791.678
| 740.27
| 791.264285
| 300
| 0
| 0.48302
| -0.457536
| 0.48302
| 0.457536
| 0.961538
| 1.596154
| 2.211538
| 31.270374
| 9.971837
| 2.504582
| -2.416019
| 2.611804
| -2.631665
| 7.607648
| -0.248598
| 3.339429
| 1.507627
| 1,479.301033
| 38.639253
| 28.660809
| 30.449663
| 24.479202
| 17.086187
| 20.077077
| 12.706598
| 15.703035
| 8.518658
| 11.119118
| 5.713511
| 7.887285
| -1.91
| 80,332,687,479.85088
| 44.486515
| 20.681565
| 13.435513
| 298.357147
| 55.263717
| 30.519832
| 18.621894
| 0
| 5.559267
| 27.304443
| 28.187647
| 13.924634
| 4.310631
| 0
| 64.711132
| 6.420822
| 12.263211
| 31.780393
| 76.812808
| 21.6147
| 0
| 9.551078
| 5.733667
| 138.840308
| 13.213764
| 33.101295
| 0
| 0
| 16.982678
| 0
| 0
| 15.645394
| 119.11324
| 41.493348
| 0
| 83.780676
| 21.852285
| 0
| 0
| 0
| 329.08
| 113.785829
| 58.833168
| 0
| 0
| 12.841643
| 42.513597
| 25.683286
| 0
| 4.983979
| 15.758116
| 24.468004
| 55.528815
| 0
| 58.280696
| 51.215501
| 4.246638
| -0.980502
| -0.791158
| -4.5366
| 0.201548
| -11.220493
| 0.827586
| 52
| 10
| 21
| 0
| 2
| 2
| 0
| 1
| 1
| 18
| 9
| 23
| 22
| 0
| 2
| 2
| 3
| -0.6045
| 177.0957
| 0
| 5
| 5
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 7
| 0
|
CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O
|
1,170
| 11.581963
| 11.581963
| 0.64753
| -4.760984
| 0.368455
| 324.182
| 311.078
| 324.035867
| 118
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.333333
| 2
| 2.571429
| 31.204462
| 10.128331
| 2.443951
| -2.162279
| 2.37619
| -2.372114
| 7.458296
| -0.054264
| 2.635591
| 2.176581
| 663.672439
| 15.784093
| 10.395731
| 11.290159
| 9.687359
| 5.720135
| 7.250432
| 4.350037
| 5.58939
| 2.869499
| 3.35492
| 1.89492
| 2.236036
| -1.33
| 36,879.826536
| 16.047672
| 5.811942
| 3.656152
| 116.17623
| 24.736741
| 18.311899
| 6.227901
| 0
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 0
| 0
| 0
| 0
| 12.263211
| 6.606882
| 33.825536
| 7.822697
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 54.469737
| 13.825658
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 171.31
| 50.21839
| 24.367177
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 4.523747
| 14.523686
| 20.788533
| 0
| 41.64367
| 19.564398
| -1.512987
| 0
| 1.017195
| -4.584179
| -0.683424
| -4.760984
| 0.555556
| 21
| 5
| 11
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 5
| 12
| 4
| 0
| 1
| 1
| 2
| -2.7349
| 65.2424
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
|
1,171
| 10.774394
| 10.774394
| 0.054962
| -4.397294
| 0.051001
| 847.303
| 755.575
| 846.665498
| 340
| 0
| 0.469383
| -0.302622
| 0.469383
| 0.302622
| 0.316667
| 0.483333
| 0.65
| 31.204465
| 10.022634
| 2.112489
| -2.044545
| 2.351569
| -1.894432
| 7.458374
| 0.215115
| 3.138461
| 4.277095
| 1,604.092394
| 45.185377
| 40.858233
| 41.75266
| 28.354971
| 23.255515
| 24.785812
| 17.959337
| 19.19869
| 11.049036
| 11.534457
| 6.801912
| 7.070639
| -2.75
| 1,446,516,272,459.587
| 57.25
| 35.805318
| 39.389957
| 371.112115
| 9.786823
| 0
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 128.140371
| 211.501279
| 0
| 6.606882
| 18.875619
| 7.822697
| 0
| 0
| 0
| 211.501279
| 6.606882
| 128.140371
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 16.393705
| 9.088795
| 0
| 211.501279
| 128.140371
| 0
| 0
| 0
| 66.76
| 7.822697
| 4.565048
| 0
| 6.606882
| 0
| 114.727072
| 74.99351
| 6.07602
| 6.923737
| 141.445057
| 9.786823
| 15.260616
| 0
| 17.549043
| 0
| 15.915546
| 0
| 0
| 48.107975
| 26.703003
| -4.397294
| 0.6
| 60
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 33
| 0
| 0
| 0
| 0
| 18.3269
| 267.3371
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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)O)C)C)C)C)C)C)C)C)C)C)C
|
1,172
| 10.214722
| 10.214722
| 0.380787
| -0.474537
| 0.454694
| 112.088
| 108.056
| 112.027277
| 42
| 0
| 0.325168
| -0.314118
| 0.325168
| 0.314118
| 1.375
| 2.125
| 2.5
| 16.155191
| 10.672788
| 1.774197
| -1.750587
| 1.5073
| -2.187944
| 4.770358
| 1.03625
| 1.642371
| 3.502117
| 246.361954
| 5.983128
| 3.971197
| 3.971197
| 3.787694
| 2.068932
| 2.068932
| 1.296046
| 1.296046
| 0.685867
| 0.685867
| 0.382688
| 0.382688
| -1.32
| 64.052487
| 4.829701
| 1.651203
| 0.841205
| 44.193743
| 4.983979
| 0
| 0
| 0
| 5.559267
| 5.689743
| 9.778516
| 4.794537
| 0
| 0
| 0
| 0
| 12.263211
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 21.852285
| 0
| 0
| 0
| 65.72
| 5.689743
| 9.589074
| 0
| 5.559267
| 0
| 0
| 12.263211
| 0
| 4.983979
| 4.983979
| 0
| 0
| 0
| 24.658333
| 0
| -0.855324
| 0
| 1.2375
| 1.292824
| 0
| 0
| 0
| 8
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| -0.9368
| 27.6834
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CNC(=O)NC1=O
|
1,173
| 10.947176
| 10.947176
| 0.041296
| -0.650231
| 0.372908
| 168.112
| 164.08
| 168.02834
| 62
| 0
| 0.32688
| -0.299798
| 0.32688
| 0.299798
| 0.75
| 1.333333
| 2
| 16.158578
| 10.548878
| 2.016922
| -1.834706
| 1.882662
| -2.212238
| 5.668101
| 1.067969
| 2.289761
| 3.183503
| 582.739632
| 8.715178
| 5.724745
| 5.724745
| 5.664704
| 3.112372
| 3.112372
| 2.237372
| 2.237372
| 1.419717
| 1.419717
| 0.957754
| 0.957754
| -2.05
| 696.087234
| 6.647233
| 1.968874
| 0.797017
| 63.465738
| 0
| 11.163878
| 0
| 0
| 5.559267
| 11.379487
| 24.730451
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.163878
| 0
| 19.935914
| 0
| 0
| 0
| 31.322365
| 0
| 0
| 16.938754
| 0
| 0
| 0
| 19.935914
| 0
| 0
| 0
| 14.383612
| 0
| 11.163878
| 0
| 114.37
| 16.938754
| 14.383612
| 0
| 11.163878
| 0
| 0
| 0
| 0
| 4.983979
| 14.951936
| 0
| 0
| 0
| 40.985602
| 0
| -1.652269
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 4
| 7
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 4
| 7
| 0
| 0
| 0
| 0
| 2
| -1.7672
| 40.1608
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C12=C(NC(=O)N1)NC(=O)NC2=O
|
1,174
| 9
| 9
| 0.833333
| -0.833333
| 0.370507
| 60.056
| 56.024
| 60.032363
| 24
| 0
| 0.309056
| -0.351846
| 0.351846
| 0.309056
| 1.5
| 1.5
| 1.5
| 16.155051
| 11.195898
| 1.603229
| -1.623988
| 1.253265
| -2.182471
| 5.685859
| 0.25619
| 0.811278
| 2.803039
| 29.01955
| 3.57735
| 2.062949
| 2.062949
| 1.732051
| 0.781474
| 0.781474
| 0.402369
| 0.402369
| 0
| 0
| 0
| 0
| -0.73
| 3.245112
| 3.27
| 0.710529
| 0.173734
| 23.580555
| 11.467335
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 4.794537
| 6.031115
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 4.794537
| 0
| 0
| 6.031115
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.11
| 6.031115
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 4.794537
| 0
| 0
| 9
| 0
| 8.5
| 0
| -0.833333
| 0
| 0
| 0
| 0
| 4
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| -0.9762
| 13.7708
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C(=O)(N)N
|
1,175
| 11.446426
| 11.446426
| 0.479335
| -1.351156
| 0.443511
| 244.203
| 232.107
| 244.069536
| 94
| 0
| 0.330035
| -0.393567
| 0.393567
| 0.330035
| 1.352941
| 2.058824
| 2.588235
| 16.563026
| 10.12843
| 2.431138
| -2.159835
| 2.270753
| -2.371318
| 4.923591
| -0.054989
| 2.565407
| 2.351519
| 508.69781
| 12.576986
| 8.684808
| 8.684808
| 8.040913
| 4.98254
| 4.98254
| 3.746268
| 3.746268
| 2.642467
| 2.642467
| 1.737522
| 1.737522
| -1.48
| 7,816.794256
| 11.989605
| 4.414475
| 2.025663
| 94.718841
| 20.056445
| 18.311899
| 6.227901
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 0
| 12.263211
| 6.606882
| 20.056445
| 0
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 49.789441
| 4.736863
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 124.78
| 42.395693
| 19.802129
| 0
| 0
| 0
| 16.83031
| 0
| 0
| 4.983979
| 0
| 9.84339
| 6.082136
| 0
| 24.309082
| 28.071695
| -1.328395
| 0
| 1.093386
| -3.581903
| -0.479335
| 0
| 0.555556
| 17
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 8
| 2
| 0
| 1
| 1
| 2
| -2.8519
| 54.3321
| 0
| 3
| 3
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
|
1,176
| 9.973396
| 9.973396
| 0.682778
| -0.963333
| 0.584839
| 138.126
| 132.078
| 138.042927
| 52
| 0
| 0.327878
| -0.478073
| 0.478073
| 0.327878
| 1.8
| 2.6
| 3.1
| 16.364536
| 10.3968
| 1.870073
| -1.787367
| 1.92278
| -1.846739
| 5.842677
| -0.130859
| 2.337955
| 2.637338
| 238.260312
| 7.397341
| 5.112077
| 5.112077
| 4.787694
| 2.682163
| 2.682163
| 1.67852
| 1.67852
| 0.924842
| 0.924842
| 0.518853
| 0.518853
| -1.58
| 259.513034
| 6.538765
| 2.816687
| 1.736993
| 57.221191
| 10.090506
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 9.778516
| 0
| 0
| 0
| 6.07602
| 6.07602
| 18.218092
| 9.901065
| 12.045325
| 0
| 9.967957
| 0
| 0
| 0
| 24.294112
| 0
| 0
| 0
| 0
| 0
| 0
| 21.04379
| 4.794537
| 0
| 5.693928
| 18.600184
| 0
| 6.07602
| 0
| 65.98
| 5.969305
| 4.794537
| 0
| 0
| 5.693928
| 6.07602
| 12.40334
| 6.196844
| 0
| 9.967957
| 5.106527
| 0
| 0
| 16.405029
| 8.19119
| 0.682778
| -0.963333
| 0
| 5.517669
| 0
| 0
| 0
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 0.5075
| 35.2575
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C(NC=N1)C=CC(=O)O
|
1,177
| 12.357066
| 12.357066
| 0.127901
| -1.275557
| 0.053465
| 836.804
| 792.452
| 836.275231
| 320
| 0
| 0.307395
| -0.481222
| 0.481222
| 0.307395
| 0.283333
| 0.45
| 0.6
| 16.386239
| 9.928629
| 2.299977
| -2.091312
| 2.349009
| -2.09471
| 5.758067
| -0.137574
| 3.809604
| 1.901159
| 2,389.50377
| 43.998542
| 32.157404
| 32.157404
| 28.30155
| 18.907129
| 18.907129
| 14.720976
| 14.720976
| 10.660112
| 10.660112
| 8.296721
| 8.296721
| -7.12
| 5,275,222,204,135.493
| 43.991848
| 18.641611
| 10.678341
| 338.838154
| 60.788133
| 0
| 0
| 0
| 0
| 47.754442
| 38.356297
| 0
| 0
| 0
| 0
| 70.190898
| 96.917997
| 25.683286
| 79.208517
| 47.754442
| 0
| 19.935914
| 0
| 102.733146
| 0
| 90.059036
| 0
| 0
| 0
| 0
| 0
| 0
| 108.542576
| 115.406157
| 0
| 115.742322
| 0
| 0
| 0
| 0
| 361.56
| 99.121015
| 79.208517
| 0
| 96.396091
| 45.029518
| 0
| 0
| 0
| 0
| 19.935914
| 0
| 0
| 0
| 109.780138
| 78.950857
| 4.453106
| -9.858838
| 0
| -5.325264
| 0
| 0
| 0.4
| 60
| 12
| 20
| 0
| 1
| 1
| 0
| 4
| 4
| 8
| 12
| 20
| 20
| 0
| 0
| 0
| 5
| 2.2528
| 203.5812
| 8
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 8
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
|
1,178
| 12.322182
| 12.322182
| 0.006452
| -1.338829
| 0.084633
| 832.772
| 792.452
| 832.243931
| 316
| 0
| 0.30741
| -0.48123
| 0.48123
| 0.30741
| 0.5
| 1
| 1.5
| 16.386324
| 9.818479
| 2.393984
| -2.190672
| 2.433559
| -2.218688
| 6.165852
| -0.138781
| 3.809604
| 1.913205
| 2,297.033092
| 43.998542
| 31.712069
| 31.712069
| 28.30155
| 18.631862
| 18.631862
| 14.464207
| 14.464207
| 10.400331
| 10.400331
| 7.919739
| 7.919739
| -7.25
| 5,275,222,204,135.493
| 43.864324
| 18.556798
| 10.620958
| 338.997493
| 46.169008
| 0
| 0
| 0
| 0
| 47.754442
| 43.348702
| 9.984809
| 0
| 0
| 0
| 77.85289
| 66.239808
| 48.500735
| 79.208517
| 64.889497
| 0
| 5.316789
| 32.730932
| 77.049859
| 0
| 80.6548
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 105.741716
| 38.356297
| 17.753718
| 77.049859
| 95.632014
| 0
| 0
| 0
| 347.51
| 116.874733
| 79.208517
| 0
| 99.169061
| 0
| 0
| 24.30408
| 0
| 0
| 10.309193
| 9.984809
| 0
| 0
| 110.663005
| 81.789035
| 0.988258
| -13.111876
| 0
| 0.171579
| 0
| 0
| 0.375
| 60
| 9
| 20
| 0
| 5
| 5
| 0
| 0
| 0
| 12
| 9
| 20
| 20
| 0
| 0
| 0
| 5
| 3.5565
| 205.8111
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 8
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 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
|
C1=C2C(C(=C(N2)C=C3C(=C(C(=N3)C=C4C(C(C(=N4)C=C5C(=C(C1=N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
|
1,179
| 11.736265
| 11.736265
| 0.70845
| -5.728543
| 0.188017
| 484.14
| 469.02
| 483.968528
| 166
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.034483
| 1.655172
| 2.206897
| 31.29809
| 10.128331
| 2.462752
| -2.187403
| 2.658902
| -2.372187
| 7.661512
| -0.054195
| 2.775957
| 2.056044
| 997.236599
| 22.198306
| 13.817579
| 16.500861
| 13.101573
| 7.215581
| 11.736768
| 5.450448
| 9.870418
| 3.280376
| 7.082996
| 2.195297
| 5.225179
| -1.03
| 889,963.48855
| 24.241382
| 8.607476
| 6.734407
| 159.09101
| 34.523564
| 18.311899
| 6.227901
| 0
| 5.559267
| 29.157835
| 18.869363
| 18.489682
| 8.621263
| 0
| 0
| 0
| 12.263211
| 6.606882
| 61.363719
| 23.468091
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 33.101295
| 0
| 0
| 11.24901
| 0
| 0
| 23.468091
| 64.25656
| 31.577018
| 0
| 6.227901
| 21.852285
| 0
| 0
| 0
| 264.37
| 65.863784
| 38.390686
| 0
| 0
| 4.5671
| 12.263211
| 0
| 0
| 4.983979
| 13.14501
| 19.417098
| 50.577463
| 0
| 59.931145
| 19.912956
| -1.744648
| 0
| 0.919891
| -5.700223
| -1.04512
| -16.768131
| 0.555556
| 29
| 7
| 17
| 0
| 1
| 1
| 0
| 1
| 1
| 12
| 7
| 20
| 8
| 0
| 1
| 1
| 2
| -2.5009
| 87.063
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
|
1,180
| 10.015741
| 10.015741
| 0.020833
| -0.930556
| 0.536977
| 117.148
| 106.06
| 117.078979
| 48
| 0
| 0.320236
| -0.480079
| 0.480079
| 0.320236
| 1.625
| 2
| 2
| 16.367632
| 10.06995
| 2.137945
| -2.073997
| 1.957445
| -2.344834
| 5.728031
| -0.13904
| 1.640336
| 3.637683
| 90.42946
| 6.732051
| 5.087513
| 5.087513
| 3.553418
| 2.537773
| 2.537773
| 2.108038
| 2.108038
| 1.003387
| 1.003387
| 0.285154
| 0.285154
| -0.57
| 39.368066
| 7.43
| 2.667814
| 1.930322
| 48.494666
| 10.840195
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 13.847474
| 5.917906
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 11.651574
| 19.889315
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.117674
| 4.794537
| 5.917906
| 13.847474
| 0
| 0
| 0
| 0
| 63.32
| 12.011146
| 4.794537
| 0
| 5.917906
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 10.840195
| 0
| 0
| 10.015741
| 8.227407
| 5.159722
| -0.909722
| -0.712963
| 0
| 3.553148
| 0
| 0.8
| 8
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| 0.0543
| 30.4492
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)O)N
|
1,181
| 10.248745
| 10.248745
| 0.039907
| 0.039907
| 0.647744
| 152.149
| 144.085
| 152.047344
| 58
| 0
| 0.160689
| -0.504254
| 0.504254
| 0.160689
| 1.545455
| 2.272727
| 2.818182
| 16.474025
| 10.196382
| 1.99787
| -2.012968
| 2.247075
| -1.853933
| 5.75801
| 0.111801
| 2.054948
| 3.116164
| 268.039723
| 8.267585
| 6.073111
| 6.073111
| 5.274387
| 3.098391
| 3.098391
| 2.049137
| 2.049137
| 1.339862
| 1.339862
| 0.767521
| 0.767521
| -1.51
| 343.17628
| 7.595374
| 3.053138
| 1.490371
| 64.230588
| 9.84339
| 6.286161
| 11.499024
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 5.563451
| 7.109798
| 14.637928
| 6.286161
| 0
| 0
| 0
| 0
| 7.109798
| 23.762553
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 18.502485
| 0
| 0
| 10.357989
| 18.199101
| 0
| 0
| 0
| 46.53
| 0
| 4.794537
| 0
| 5.749512
| 17.599124
| 0
| 25.308899
| 0
| 0
| 0
| 9.84339
| 4.778565
| 0
| 10.248745
| 9.089546
| 0.485787
| 0.354352
| 4.412454
| 0.696389
| 0
| 1.434163
| 0.125
| 11
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1.2133
| 40.0463
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)C=O)O
|
1,182
| 13.018207
| 13.018207
| 0.008489
| -0.022972
| 0.10568
| 717.135
| 644.559
| 716.553232
| 288
| 0
| 0.189972
| -0.288952
| 0.288952
| 0.189972
| 0.415094
| 0.698113
| 1.018868
| 16.144128
| 9.829467
| 2.28144
| -2.178243
| 2.285042
| -2.201217
| 6.262915
| 0.097296
| 3.101563
| 1.622814
| 1,648.60913
| 39.174787
| 35.351302
| 35.351302
| 25.276672
| 20.389413
| 20.389413
| 15.917048
| 15.917048
| 10.418418
| 10.418418
| 6.653492
| 6.653492
| -3.78
| 139,033,178,754.60046
| 45.377713
| 25.276538
| 18.700154
| 324.964584
| 0
| 0
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 117.458465
| 165.549696
| 22.273112
| 0
| 9.589074
| 11.56649
| 0
| 0
| 0
| 165.549696
| 0
| 139.731577
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 0
| 0
| 186.265674
| 128.604674
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 11.56649
| 28.693934
| 77.049859
| 57.426479
| 19.056471
| 12.132734
| 110.921796
| 0
| 0
| 0
| 25.782928
| 0
| 13.910238
| -0.031461
| 7.158806
| 35.130388
| 21.882433
| 0
| 0.490196
| 53
| 0
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 23
| 0
| 0
| 0
| 2
| 15.8239
| 232.788
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
|
1,183
| 8.62963
| 8.62963
| 3.37963
| -3.37963
| 0.369586
| 80.987
| 78.971
| 80.974704
| 26
| 0
| 0.119094
| -0.780964
| 0.780964
| 0.119094
| 2
| 2
| 2
| 31.139145
| 15.835785
| 1.423725
| -1.833678
| 1.893194
| -1.78412
| 7.287768
| -0.180214
| 0.811278
| 2.803039
| 26.264663
| 3.57735
| 1.76371
| 2.76371
| 1.732051
| 0.631855
| 1.895565
| 0.265908
| 0.797723
| 0
| 0
| 0
| 0
| 0.15
| 3.245112
| 4.15
| 1.46746
| 126.372222
| 23.840822
| 14.351871
| 8.254871
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.351871
| 8.254871
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 8.254871
| 4.893412
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 60.36
| 8.254871
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.351871
| 8.62963
| 0
| 15.675926
| 0
| 0
| 0
| 0
| 0
| 0
| -3.37963
| 0
| 4
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| -1.2713
| 11.2203
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
OP(=O)[O-]
|
1,184
| 9.287037
| 9.287037
| 3.231481
| -3.513889
| 0.439713
| 143.959
| 141.943
| 143.938844
| 44
| 0
| 0.12806
| -0.780593
| 0.780593
| 0.12806
| 1.142857
| 1.428571
| 1.428571
| 31.205439
| 15.771736
| 1.748062
| -2.064924
| 2.236742
| -1.903299
| 7.444517
| -0.19826
| 1.272906
| 3.31802
| 82.253277
| 5.861807
| 3.041241
| 5.041241
| 3.125898
| 1.224745
| 3.674235
| 0.602062
| 2.418559
| 0.166667
| 1.5
| 0.068041
| 0.612372
| 0.34
| 19.093584
| 7.34
| 3.355673
| 6.34
| 40.832412
| 18.91692
| 16.509742
| 0
| 0
| 0
| 0
| 4.310631
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.227551
| 16.509742
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.786823
| 0
| 0
| 16.509742
| 0
| 13.440728
| 0
| 0
| 0
| 0
| 0
| 0
| 89.49
| 16.509742
| 18.91692
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.310631
| 0
| 21.805556
| 0
| 18.574074
| 0
| 0
| 0
| 0
| 0
| 0
| -7.027778
| 0
| 7
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 7
| 2
| 0
| 0
| 0
| 0
| -1.497
| 19.088
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
[O-]P(=O)OP(=O)[O-]
|
1,185
| 9.438148
| 9.438148
| 3.201389
| -3.201389
| 0.525144
| 145.975
| 141.943
| 145.953396
| 44
| 0
| 0.323079
| -0.326111
| 0.326111
| 0.323079
| 1.142857
| 1.428571
| 1.428571
| 31.205439
| 15.771736
| 1.9262
| -1.863621
| 2.301737
| -1.578049
| 7.459999
| 0.371062
| 1.272906
| 3.31802
| 82.253277
| 5.861807
| 3.119172
| 5.119172
| 3.125898
| 1.26371
| 3.791131
| 0.633877
| 2.514004
| 0.17462
| 1.571584
| 0.074691
| 0.672215
| 0.34
| 19.093584
| 7.34
| 3.355673
| 6.34
| 40.832412
| 9.786823
| 0
| 0
| 0
| 0
| 16.509742
| 9.130097
| 4.310631
| 0
| 0
| 0
| 0
| 0
| 0
| 23.227551
| 16.509742
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.509742
| 9.786823
| 13.440728
| 0
| 0
| 0
| 0
| 0
| 0
| 83.83
| 16.509742
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.310631
| 9.786823
| 22.33
| 0
| 15.42463
| 0
| 0
| 0
| 0
| 0
| 0
| -6.402778
| 0
| 7
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 7
| 2
| 0
| 0
| 0
| 0
| -0.233
| 23.5256
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
OP(=O)OP(=O)O
|
1,186
| 10.913843
| 10.913843
| 0.27662
| -0.546667
| 0.448668
| 152.113
| 148.081
| 152.033425
| 56
| 0
| 0.326931
| -0.338734
| 0.338734
| 0.326931
| 1.272727
| 2.090909
| 2.909091
| 16.155869
| 10.548925
| 1.993841
| -1.829648
| 1.918725
| -2.211734
| 5.668218
| 1.068458
| 2.337841
| 3.146011
| 490.641994
| 7.844935
| 5.34106
| 5.34106
| 5.270857
| 2.928729
| 2.928729
| 2.034392
| 2.034392
| 1.325397
| 1.325397
| 0.866546
| 0.866546
| -1.85
| 514.325039
| 5.899351
| 1.815283
| 0.759203
| 59.304216
| 4.983979
| 5.516701
| 5.647177
| 0
| 5.559267
| 5.689743
| 14.762494
| 9.778516
| 0
| 0
| 0
| 0
| 0
| 6.32732
| 0
| 11.163878
| 0
| 19.935914
| 0
| 0
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.935914
| 0
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 94.4
| 11.24901
| 9.589074
| 0
| 11.163878
| 0
| 0
| 6.32732
| 0
| 0
| 19.935914
| 0
| 0
| 0
| 32.26875
| 0
| -0.445185
| 0
| 0
| 1.343102
| 0
| 0
| 0
| 11
| 3
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 3
| 6
| 0
| 0
| 0
| 0
| 2
| -1.0605
| 37.3351
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C(N1)C(=O)NC(=O)N2
|
1,187
| 11.55003
| 11.55003
| 0.025613
| -1.326537
| 0.39414
| 284.228
| 272.132
| 284.075684
| 108
| 0
| 0.326887
| -0.393567
| 0.393567
| 0.326887
| 1.3
| 2.05
| 2.7
| 16.562599
| 10.128563
| 2.434333
| -2.159085
| 2.298777
| -2.328434
| 5.683976
| -0.051079
| 2.93086
| 2.11806
| 748.021153
| 14.438793
| 10.054671
| 10.054671
| 9.524076
| 5.842337
| 5.842337
| 4.486158
| 4.486158
| 3.259123
| 3.259123
| 2.254889
| 2.254889
| -2.01
| 48,948.289047
| 12.99548
| 4.523214
| 1.775087
| 109.829314
| 20.056445
| 23.959076
| 11.744602
| 0
| 5.559267
| 5.689743
| 19.329594
| 9.778516
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 20.056445
| 11.163878
| 0
| 19.519035
| 0
| 24.5398
| 6.606882
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 59.757399
| 4.736863
| 0
| 6.227901
| 15.916394
| 0
| 11.163878
| 0
| 153.46
| 42.395693
| 19.802129
| 0
| 11.163878
| 0
| 0
| 10.89442
| 0
| 4.983979
| 9.967957
| 9.84339
| 6.53769
| 0
| 31.069043
| 28.652778
| -1.360033
| 0
| 0
| -3.425728
| -0.47375
| 0
| 0.5
| 20
| 5
| 10
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 5
| 10
| 2
| 0
| 1
| 1
| 3
| -2.9756
| 63.9838
| 0
| 3
| 3
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
|
1,188
| 11.640113
| 11.640113
| 0.044855
| -4.781294
| 0.306523
| 364.207
| 351.103
| 364.042015
| 132
| 0
| 0.469171
| -0.387419
| 0.469171
| 0.387419
| 1.291667
| 2
| 2.666667
| 31.204462
| 10.128464
| 2.446809
| -2.161587
| 2.381373
| -2.333521
| 7.458301
| -0.050365
| 2.995024
| 1.915887
| 912.924944
| 17.6459
| 11.765595
| 12.660022
| 11.170522
| 6.579933
| 8.110229
| 5.089927
| 6.32928
| 3.486155
| 3.971576
| 2.412288
| 2.753404
| -1.86
| 229,769.225951
| 16.979037
| 5.894711
| 3.055435
| 131.286703
| 24.736741
| 23.959076
| 11.744602
| 0
| 5.559267
| 13.512441
| 23.853341
| 14.343564
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 33.825536
| 18.986575
| 0
| 19.519035
| 0
| 24.5398
| 6.606882
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 64.437694
| 13.825658
| 0
| 6.227901
| 15.916394
| 0
| 11.163878
| 0
| 199.99
| 50.21839
| 24.367177
| 0
| 11.163878
| 0
| 10.89442
| 0
| 0
| 4.983979
| 14.491704
| 14.523686
| 21.428089
| 0
| 48.476489
| 19.999274
| -1.711158
| 0
| 0
| -4.428004
| -0.67784
| -4.781294
| 0.5
| 24
| 6
| 13
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 6
| 14
| 4
| 0
| 1
| 1
| 3
| -2.8586
| 74.8941
| 0
| 2
| 2
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
|
1,189
| 11.773344
| 11.773344
| 0.177281
| -5.74539
| 0.163886
| 524.165
| 509.045
| 523.974676
| 180
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.03125
| 1.6875
| 2.3125
| 31.298091
| 10.128464
| 2.464972
| -2.187351
| 2.659075
| -2.334026
| 7.661523
| -0.050295
| 3.121629
| 1.72977
| 1,262.117211
| 24.060113
| 15.187442
| 17.870724
| 14.584736
| 8.075378
| 12.596565
| 6.190338
| 10.610308
| 3.897032
| 7.699652
| 2.712665
| 5.742547
| -1.56
| 5,486,896.752651
| 25.070244
| 8.659077
| 5.672773
| 174.201483
| 34.523564
| 23.959076
| 11.744602
| 0
| 5.559267
| 29.157835
| 23.853341
| 23.473661
| 8.621263
| 0
| 0
| 0
| 0
| 12.934202
| 61.363719
| 34.631969
| 0
| 19.519035
| 0
| 24.5398
| 6.606882
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 23.468091
| 74.224518
| 31.577018
| 0
| 6.227901
| 15.916394
| 0
| 11.163878
| 0
| 293.05
| 65.863784
| 38.390686
| 0
| 11.163878
| 0
| 10.89442
| 0
| 0
| 4.983979
| 23.112967
| 19.417098
| 51.434329
| 0
| 66.693324
| 20.347832
| -2.156132
| 0
| 0
| -5.544048
| -1.039536
| -16.819102
| 0.5
| 32
| 8
| 19
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 8
| 22
| 8
| 0
| 1
| 1
| 3
| -2.6246
| 96.7147
| 0
| 2
| 2
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
|
1,190
| 11.027714
| 11.027714
| 1.048517
| -4.900824
| 0.259456
| 310.088
| 297.992
| 309.985484
| 108
| 0
| 0.469508
| -0.387502
| 0.469508
| 0.387502
| 1
| 1.444444
| 1.833333
| 31.205996
| 10.129766
| 2.285241
| -2.165506
| 2.362387
| -2.383745
| 7.460942
| -0.136444
| 2.18846
| 4.206468
| 367.629862
| 14.560478
| 8.687864
| 10.476719
| 7.922321
| 4.211979
| 7.272573
| 3.028855
| 5.50756
| 1.482801
| 2.43367
| 0.712275
| 1.354614
| -0.19
| 3,221.412557
| 17.81
| 6.826183
| 8.836353
| 100.452256
| 29.786701
| 18.814815
| 5.783245
| 0
| 0
| 15.645394
| 13.842032
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 52.758829
| 21.428639
| 0
| 0
| 0
| 12.207933
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 60.991643
| 22.972128
| 0
| 0
| 0
| 0
| 0
| 0
| 191.05
| 46.850336
| 13.924634
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 29.786701
| 28.06309
| 0
| 44.112311
| 18.206528
| 0
| -1.29154
| 0
| -4.144818
| -2.230645
| -9.770482
| 0.8
| 18
| 6
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 6
| 13
| 8
| 0
| 0
| 0
| 0
| -2.5041
| 53.0128
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
|
1,191
| 11.248491
| 11.248491
| 1.122622
| -4.993707
| 0.172661
| 370.14
| 354.012
| 370.006614
| 132
| 0
| 0.469508
| -0.387885
| 0.469508
| 0.387885
| 0.863636
| 1.318182
| 1.727273
| 31.205996
| 10.007128
| 2.355116
| -2.252675
| 2.360898
| -2.490977
| 7.460919
| -0.148385
| 2.373138
| 4.525695
| 453.304958
| 17.715178
| 10.736992
| 12.525846
| 9.743688
| 5.395044
| 8.455637
| 4.01004
| 6.488745
| 2.185967
| 3.136837
| 1.109972
| 1.752312
| -0.27
| 20,361.525754
| 21.73
| 8.54532
| 9.001252
| 122.770608
| 39.999756
| 31.022748
| 5.783245
| 0
| 0
| 15.645394
| 13.842032
| 9.130097
| 0
| 0
| 0
| 0
| 0
| 6.606882
| 62.971884
| 21.428639
| 0
| 0
| 0
| 24.415866
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 83.41263
| 22.972128
| 0
| 0
| 0
| 0
| 0
| 0
| 231.51
| 59.058269
| 34.350743
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.047494
| 19.573646
| 28.333188
| 0
| 44.675673
| 37.413985
| 0
| -1.418536
| 0
| -9.039043
| -2.410021
| -9.944135
| 0.857143
| 22
| 8
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 8
| 15
| 10
| 0
| 0
| 0
| 0
| -3.7823
| 65.0264
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
|
1,192
| 10.223565
| 10.223565
| 0.34838
| -0.85213
| 0.563146
| 127.143
| 118.071
| 127.063329
| 50
| 0
| 0.349254
| -0.476765
| 0.476765
| 0.349254
| 1.555556
| 2.333333
| 2.666667
| 16.366464
| 10.108586
| 2.104153
| -2.053575
| 2.04596
| -2.159354
| 6.35186
| -0.129082
| 1.900373
| 2.565103
| 151.13685
| 6.690234
| 5.131103
| 5.131103
| 4.30453
| 3.071119
| 3.071119
| 2.090674
| 2.090674
| 1.371227
| 1.371227
| 0.871884
| 0.871884
| -0.86
| 129.225339
| 6.26285
| 2.617936
| 1.520037
| 53.409209
| 5.106527
| 5.711685
| 0
| 0
| 0
| 5.969305
| 4.992405
| 4.794537
| 0
| 0
| 0
| 19.262465
| 6.544756
| 0
| 9.901065
| 11.68099
| 0
| 0
| 4.992405
| 19.262465
| 6.544756
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.332274
| 4.794537
| 0
| 19.262465
| 4.992405
| 0
| 0
| 0
| 49.66
| 5.969305
| 4.794537
| 0
| 0
| 18.677263
| 12.841643
| 0
| 0
| 0
| 4.992405
| 5.106527
| 0
| 0
| 14.06963
| 8.407454
| 0.34838
| -0.85213
| 0
| 2.663935
| 0.696065
| 0
| 0.666667
| 9
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0.6959
| 33.7888
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN=C(C1)C(=O)O
|
1,193
| 10.800224
| 10.800224
| 0.191358
| -5.01169
| 0.475818
| 246.092
| 233.996
| 246.005826
| 84
| 0
| 0.480619
| -0.302318
| 0.480619
| 0.302318
| 1.357143
| 1.857143
| 2.214286
| 31.270247
| 10.26032
| 2.313877
| -2.113862
| 2.570036
| -1.957346
| 7.602362
| 0.179746
| 1.777958
| 4.029377
| 292.45528
| 11.405777
| 7.490381
| 9.279236
| 6.123609
| 3.508653
| 6.534395
| 2.581113
| 5.410774
| 0.992815
| 3.178033
| 0.493217
| 2.079083
| -0
| 433.821769
| 14
| 5.185596
| 8.591716
| 81.21843
| 14.680235
| 0
| 0
| 0
| 0
| 15.645394
| 4.523747
| 9.130097
| 4.310631
| 6.578936
| 5.573105
| 13.344559
| 0
| 6.606882
| 32.64471
| 15.645394
| 0
| 0
| 0
| 13.344559
| 6.606882
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 15.645394
| 21.287117
| 17.964475
| 0
| 13.344559
| 12.15204
| 0
| 0
| 0
| 113.29
| 15.645394
| 9.130097
| 0
| 6.606882
| 11.993926
| 0
| 0
| 6.923737
| 0
| 15.413314
| 14.680235
| 28.771573
| 0
| 25.193977
| 0
| 0.709426
| 0
| 0
| 0.300663
| 4.98832
| -9.686181
| 0.6
| 14
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 6
| 0
| 0
| 0
| 0
| 1.1789
| 48.3374
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=C)CCOP(=O)(O)OP(=O)(O)O
|
1,194
| 10.087824
| 10.087824
| 0.449074
| -0.806713
| 0.531431
| 113.116
| 106.06
| 113.047678
| 44
| 0
| 0.327908
| -0.479657
| 0.479657
| 0.327908
| 1.875
| 2.625
| 2.875
| 16.367763
| 10.21382
| 2.16645
| -1.941727
| 2.062188
| -2.130308
| 5.78159
| -0.137857
| 2.115968
| 2.479291
| 130.39036
| 5.983128
| 4.37159
| 4.37159
| 3.80453
| 2.5493
| 2.5493
| 1.763031
| 1.763031
| 1.139617
| 1.139617
| 0.695954
| 0.695954
| -0.86
| 93.102593
| 5.280056
| 1.94179
| 0.856817
| 47.044267
| 5.106527
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.992405
| 4.794537
| 0
| 0
| 0
| 19.056244
| 0
| 0
| 9.901065
| 12.183906
| 0
| 0
| 4.992405
| 18.883484
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.332274
| 4.794537
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 49.66
| 12.011146
| 4.794537
| 0
| 0
| 6.420822
| 6.420822
| 0
| 6.214601
| 0
| 4.992405
| 5.106527
| 0
| 0
| 13.798472
| 8.299491
| 0
| -0.806713
| -0.449074
| 3.157824
| 0
| 0
| 0.6
| 8
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0.3042
| 29.1498
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(N=C1)C(=O)O
|
1,195
| 11.311028
| 11.311028
| 0.022941
| -1.266138
| 0.341251
| 290.272
| 272.128
| 290.111401
| 114
| 0
| 0.325694
| -0.48122
| 0.48122
| 0.325694
| 0.95
| 1.55
| 2
| 16.373675
| 10.056675
| 2.206523
| -2.144577
| 2.046204
| -2.408579
| 5.849619
| -0.142052
| 2.339627
| 4.168202
| 382.96793
| 15.706742
| 10.742219
| 10.742219
| 9.234959
| 5.960279
| 5.960279
| 4.22771
| 4.22771
| 2.524367
| 2.524367
| 1.409707
| 1.409707
| -2.16
| 12,711.195445
| 17.84
| 8.858235
| 8.032071
| 114.307215
| 26.370038
| 12.083682
| 0
| 5.90718
| 0
| 17.907916
| 14.383612
| 4.794537
| 0
| 0
| 0
| 19.262465
| 6.420822
| 6.420822
| 34.497731
| 23.815096
| 0
| 5.316789
| 5.733667
| 44.18779
| 0
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 51.218359
| 19.178149
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 167.02
| 35.898777
| 19.178149
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 21.05325
| 0
| 0
| 42.95253
| 28.031567
| 5.261481
| -4.276176
| -2.259772
| -0.376297
| 0
| 0
| 0.636364
| 20
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 9
| 10
| 0
| 0
| 0
| 0
| -0.9972
| 65.8985
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(=O)O
|
1,196
| 10.294213
| 10.294213
| 0.927778
| -2.20037
| 0.420979
| 192.123
| 184.059
| 192.027003
| 74
| 0
| 0.33295
| -0.48121
| 0.48121
| 0.33295
| 1
| 1.461538
| 1.692308
| 16.407458
| 9.989202
| 2.332209
| -2.119228
| 2.093902
| -2.356987
| 5.84527
| -0.161844
| 1.974014
| 4.505576
| 233.137266
| 10.593858
| 6.375407
| 6.375407
| 5.857948
| 3.213877
| 3.213877
| 2.325668
| 2.325668
| 1.345877
| 1.345877
| 0.694224
| 0.694224
| -1.63
| 416.516875
| 11.37
| 4.409044
| 3.518164
| 72.225463
| 20.42611
| 5.917906
| 6.103966
| 0
| 0
| 17.907916
| 9.589074
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 34.809721
| 17.907916
| 0
| 0
| 5.917906
| 12.524788
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.437992
| 14.383612
| 5.917906
| 6.420822
| 0
| 0
| 0
| 0
| 132.13
| 36.35061
| 14.383612
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.488455
| 33.520573
| 0
| -6.714213
| 0
| -3.128148
| 0
| 0
| 0.5
| 13
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -1.3926
| 37.0212
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)O)O)C(=O)O)C(=O)O
|
1,197
| 12.7104
| 12.7104
| 0.027153
| -3.98885
| 0.908417
| 339.8
| 325.688
| 339.033207
| 116
| 0
| 0.323878
| -0.479895
| 0.479895
| 0.323878
| 1.181818
| 1.818182
| 2.363636
| 35.495692
| 10.240233
| 2.266224
| -2.225541
| 2.256527
| -2.352838
| 7.924639
| -0.134726
| 2.446368
| 2.526672
| 787.444676
| 16.328063
| 11.731294
| 13.303719
| 10.302568
| 6.372867
| 8.190895
| 4.698343
| 6.997089
| 2.984032
| 5.007207
| 1.906622
| 3.497155
| -2.05
| 64,036.128984
| 16.322748
| 6.37407
| 3.580802
| 133.362955
| 5.106527
| 6.544756
| 0
| 0
| 10.023291
| 5.969305
| 9.099753
| 8.417797
| 0
| 0
| 35.363493
| 37.255573
| 5.022633
| 10.58287
| 18.318862
| 33.280923
| 0
| 0
| 0
| 11.819221
| 10.849972
| 59.117021
| 0
| 0
| 4.305216
| 5.687386
| 0
| 11.60094
| 26.038386
| 14.817828
| 6.923737
| 5.563451
| 53.42642
| 5.022633
| 0
| 0
| 74.68
| 22.537353
| 13.212334
| 0
| 10.58287
| 5.022633
| 9.868667
| 24.265468
| 24.265468
| 6.923737
| 0
| 16.707467
| 26.246077
| 5.873431
| 11.088125
| 9.355692
| 1.112931
| -1.254016
| 12.275998
| 0
| 1.151724
| -3.98885
| 0.133333
| 22
| 1
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 7
| 5
| 0
| 0
| 0
| 2
| 2.92832
| 84.7986
| 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
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=CC=C2)Cl
|
1,198
| 13.107414
| 13.107414
| 0.136346
| -1.740305
| 0.10605
| 605.625
| 578.409
| 605.1468
| 222
| 0
| 0.322471
| -0.480086
| 0.480086
| 0.322471
| 0.953488
| 1.627907
| 2.302326
| 32.166623
| 9.809588
| 2.422645
| -2.308999
| 2.461299
| -2.496862
| 7.992584
| -0.138646
| 2.987318
| 1.500017
| 1,790.831574
| 30.998907
| 22.533359
| 23.349856
| 20.472142
| 13.334468
| 14.383223
| 10.301033
| 11.475567
| 7.505057
| 8.883458
| 5.408704
| 6.769687
| -4.59
| 2,929,219,924.007123
| 29.887059
| 11.954254
| 5.738609
| 247.473339
| 31.686827
| 24.732404
| 0
| 23.380849
| 0
| 11.938611
| 28.767223
| 0
| 0
| 11.761885
| 42.464569
| 50.367985
| 17.737127
| 5.249938
| 44.086805
| 79.39869
| 0
| 10.633577
| 5.733667
| 36.279229
| 12.29761
| 59.65784
| 0
| 0
| 16.367245
| 0
| 0
| 11.761885
| 81.1243
| 23.972686
| 0
| 34.013021
| 48.530937
| 0
| 32.317345
| 0
| 213.19
| 65.301802
| 33.87375
| 0
| 24.157948
| 10.949676
| 38.693006
| 0
| 6.066367
| 42.464569
| 10.633577
| 15.946722
| 0
| 0.961347
| 73.499726
| 37.82108
| 6.025272
| -6.203335
| 12.387357
| -2.267215
| -0.724233
| 0
| 0.266667
| 43
| 7
| 12
| 1
| 0
| 1
| 4
| 0
| 4
| 9
| 6
| 13
| 11
| 0
| 0
| 0
| 5
| 1.3623
| 158.1107
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 4
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C(C(C(=O)C5=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=C2
|
1,199
| 12.268938
| 12.268938
| 0.12147
| -0.777858
| 0.794684
| 370.445
| 344.237
| 370.178024
| 144
| 0
| 0.335989
| -0.489018
| 0.489018
| 0.335989
| 1.222222
| 1.962963
| 2.666667
| 16.512597
| 9.846647
| 2.393067
| -2.37219
| 2.516753
| -2.338508
| 5.967047
| 0.017269
| 2.580828
| 2.166374
| 998.155827
| 19.507707
| 16.458522
| 16.458522
| 12.731183
| 9.627382
| 9.627382
| 8.196165
| 8.196165
| 5.622273
| 5.622273
| 3.979308
| 3.979308
| -2.27
| 1,043,044.089525
| 18.110059
| 6.127719
| 2.758858
| 158.143713
| 18.997404
| 23.204041
| 5.58302
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 20.268296
| 44.907525
| 11.984273
| 22.617094
| 18.997404
| 17.045264
| 0
| 0
| 5.917906
| 65.269313
| 0
| 39.252865
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 0
| 16.811545
| 6.420822
| 5.917906
| 63.833828
| 21.354075
| 0
| 17.045264
| 0
| 68.9
| 17.330604
| 9.901065
| 0
| 12.021872
| 22.645495
| 29.35477
| 6.066367
| 0
| 39.846989
| 6.923737
| 13.890877
| 18.123587
| 0
| 12.268938
| 11.777679
| 1.722013
| 1.09756
| 1.537009
| 4.647211
| 9.909338
| 0
| 0.5
| 27
| 1
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 2
| 0
| 0
| 0
| 4
| 4.3801
| 104.4338
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O
|
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