Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100 | 8.833056 | 8.833056 | 0.019444 | -0.019444 | 0.58316 | 124.139 | 116.075 | 124.052429 | 48 | 0 | 0.115437 | -0.507955 | 0.507955 | 0.115437 | 1.333333 | 2.111111 | 2.555556 | 16.25721 | 10.208004 | 1.88301 | -1.934382 | 2.092155 | -1.787901 | 5.257668 | 0.280922 | 1.881408 | 2.936866 | 195.862569 | 6.690234 | 4.910935 | 4.910935 | 4.325699 | 2.714755 | 2.714755 | 1.828015 | 1.828015 | 1.09314 | 1.09314 | 0.654821 | 0.654821 | -1.02 | 126.054357 | 6.105313 | 2.50609 | 1.435851 | 53.384813 | 10.213055 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 17.696186 | 0 | 6.606882 | 10.213055 | 0 | 0 | 0 | 0 | 6.606882 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 10.213055 | 6.606882 | 0 | 5.563451 | 24.265468 | 0 | 0 | 0 | 40.46 | 0 | 0 | 0 | 12.356394 | 0 | 5.563451 | 6.066367 | 18.199101 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 17.383981 | 0.731481 | 0.19588 | 6.541435 | 0 | -0.019444 | 0 | 0.142857 | 9 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0.8845 | 34.0296 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC(=C1)O)CO |
101 | 12.968418 | 12.968418 | 0.023475 | -5.605971 | 0.056126 | 1,156.089 | 1,083.513 | 1,155.376569 | 428 | 0 | 0.480708 | -0.392808 | 0.480708 | 0.392808 | 0.986842 | 1.697368 | 2.407895 | 32.166582 | 9.428594 | 2.656016 | -2.626954 | 2.683075 | -2.617839 | 8.131727 | -0.200519 | 4.025073 | 0.784569 | 2,612.821844 | 55.923346 | 42.859638 | 46.359416 | 35.370138 | 25.29531 | 30.802096 | 22.146043 | 27.534098 | 16.933079 | 20.967139 | 12.85841 | 16.381411 | -2.85 | 9,146,045,323,990,450 | 60.783424 | 23.696963 | 13.482475 | 442.538914 | 61.103864 | 42.043131 | 22.808218 | 11.814359 | 0 | 23.468091 | 37.31649 | 28.64708 | 4.310631 | 0 | 46.380571 | 84.862347 | 49.940643 | 31.749017 | 95.491785 | 74.924598 | 0 | 30.152612 | 51.752408 | 141.678602 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 150.911601 | 55.492029 | 51.752408 | 105.054803 | 12.65464 | 0 | 11.163878 | 0 | 421.16 | 102.177895 | 72.87305 | 0 | 88.313024 | 44.277783 | 48.24609 | 13.847474 | 0 | 0 | 55.191103 | 19.518025 | 62.713988 | 1.096105 | 102.074534 | 50.136053 | 3.778906 | -0.065655 | 0 | -2.205423 | 6.965022 | -16.493529 | 0.8 | 76 | 12 | 27 | 4 | 1 | 5 | 0 | 2 | 2 | 22 | 11 | 31 | 23 | 4 | 1 | 5 | 7 | 2.2506 | 268.4997 | 0 | 4 | 4 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(=O)C7)C)O)O)C |
102 | 10.367723 | 10.367723 | 0.197037 | -0.985231 | 0.562658 | 142.11 | 136.062 | 142.026609 | 54 | 0 | 0.314347 | -0.480901 | 0.480901 | 0.314347 | 1.8 | 2.5 | 2.9 | 16.542687 | 10.313159 | 2.155027 | -1.946779 | 2.129678 | -1.995117 | 5.776538 | -0.13915 | 2.131573 | 2.44302 | 203.793356 | 7.560478 | 5.163522 | 5.163522 | 4.681541 | 2.797687 | 2.797687 | 1.919147 | 1.919147 | 1.066786 | 1.066786 | 0.68402 | 0.68402 | -1.32 | 198.236323 | 6.795207 | 2.512051 | 1.579747 | 57.099351 | 9.84339 | 12.179986 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 6.07602 | 0 | 6.420822 | 19.432465 | 11.938611 | 0 | 0 | 0 | 12.841643 | 0 | 11.835185 | 0 | 0 | 0 | 0 | 0 | 0 | 17.045138 | 14.325937 | 0 | 12.841643 | 11.835185 | 0 | 0 | 0 | 63.6 | 5.969305 | 9.589074 | 0 | 24.570113 | 0 | 0 | 6.07602 | 0 | 0 | 4.736863 | 5.106527 | 4.513472 | 0 | 20.397538 | 8.228018 | 0 | -1.116019 | 0 | 1.476991 | 0 | 0 | 0.333333 | 10 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 0.2919 | 31.0448 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C=C(OC1=O)CC(=O)O |
103 | 10.12162 | 10.12162 | 1.125386 | -4.743449 | 0.368164 | 184.04 | 179 | 183.977289 | 64 | 0 | 0.469523 | -0.475432 | 0.475432 | 0.469523 | 1.363636 | 1.818182 | 2.090909 | 31.204461 | 10.437461 | 2.191928 | -2.001731 | 2.346916 | -2.174802 | 7.458728 | -0.149671 | 1.80443 | 3.823127 | 213.725576 | 9.068914 | 5.128954 | 6.023382 | 4.827186 | 2.289232 | 3.819529 | 1.492343 | 2.731696 | 0.602355 | 1.067803 | 0.204452 | 0.489881 | -0.75 | 140.745514 | 10.25 | 3.586063 | 5.682432 | 60.838037 | 14.893351 | 6.606882 | 0 | 0 | 5.783245 | 13.792002 | 9.318284 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 33.57122 | 19.575247 | 0 | 0 | 0 | 0 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 33.252783 | 18.67787 | 0 | 0 | 0 | 0 | 0 | 0 | 121.13 | 26.182129 | 14.154123 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 14.893351 | 13.474066 | 0 | 35.839383 | 7.896336 | 0 | -3.20206 | 0 | 0 | -1.125386 | -4.743449 | 0.333333 | 11 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 8 | 4 | 0 | 0 | 0 | 0 | -1.2506 | 30.6389 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)C(=O)O)OP(=O)(O)O |
104 | 9.982029 | 9.982029 | 0.708719 | -4.602616 | 0.392075 | 185.072 | 177.008 | 185.008924 | 66 | 0 | 0.469148 | -0.480021 | 0.480021 | 0.469148 | 1.636364 | 2.090909 | 2.363636 | 31.204461 | 10.349134 | 2.189363 | -2.068256 | 2.348982 | -2.339472 | 7.458313 | -0.13877 | 1.80443 | 3.720985 | 186.266417 | 9.068914 | 5.375407 | 6.269834 | 4.827186 | 2.511811 | 4.042108 | 1.731074 | 2.970427 | 0.739466 | 1.224887 | 0.248685 | 0.603478 | -0.46 | 140.745514 | 10.54 | 3.795131 | 5.959287 | 62.016405 | 20.627018 | 6.041841 | 0 | 0 | 0 | 13.792002 | 9.318284 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 28.776683 | 13.792002 | 0 | 0 | 5.733667 | 6.041841 | 6.606882 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.822697 | 33.511379 | 13.883333 | 0 | 0 | 0 | 0 | 0 | 0 | 130.08 | 26.440725 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 20.627018 | 13.795269 | 0 | 26.135633 | 8.120873 | 4.855787 | -1.376435 | -1.414236 | 0 | -0.708719 | -4.602616 | 0.666667 | 11 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 8 | 4 | 0 | 0 | 0 | 0 | -1.4924 | 33.6073 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)O)N)OP(=O)(O)O |
105 | 10.172623 | 10.172623 | 0.212315 | -0.741803 | 0.711643 | 150.177 | 140.097 | 150.06808 | 58 | 0 | 0.303178 | -0.481222 | 0.481222 | 0.303178 | 1.272727 | 1.909091 | 2.454545 | 16.365125 | 10.117468 | 1.960847 | -1.949501 | 2.009092 | -1.962017 | 5.665465 | -0.136469 | 2.029239 | 2.453019 | 228.577866 | 8.104448 | 6.156427 | 6.156427 | 5.287694 | 3.545521 | 3.545521 | 2.379337 | 2.379337 | 1.470365 | 1.470365 | 0.895948 | 0.895948 | -1.31 | 349.029098 | 7.793199 | 3.760481 | 2.846053 | 65.481985 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 11.984273 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 12.841643 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 11.215359 | 0 | 11.984273 | 30.331835 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 6.420822 | 5.563451 | 0 | 0 | 30.331835 | 0 | 5.106527 | 0 | 0 | 10.172623 | 8.374793 | 1.078611 | -0.741803 | 9.61559 | 0.833519 | 0 | 0 | 0.222222 | 11 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 3 | 0 | 0 | 0 | 1 | 1.7038 | 42.3988 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CCC(=O)O |
106 | 10.14093 | 10.14093 | 0.049444 | -0.825926 | 0.652583 | 137.138 | 130.082 | 137.047678 | 52 | 0 | 0.307374 | -0.480985 | 0.480985 | 0.307374 | 1.7 | 2.5 | 3 | 16.365159 | 10.203994 | 1.967859 | -1.914093 | 1.949676 | -1.990067 | 5.693939 | -0.135731 | 1.881014 | 2.674242 | 220.307533 | 7.397341 | 5.319183 | 5.319183 | 4.787694 | 2.895252 | 2.895252 | 1.931789 | 1.931789 | 1.078142 | 1.078142 | 0.677314 | 0.677314 | -1.38 | 195.625462 | 6.736009 | 2.960888 | 1.85388 | 58.336691 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 9.778516 | 0 | 0 | 0 | 6.066367 | 11.629819 | 12.393687 | 6.420822 | 9.901065 | 5.969305 | 0 | 4.983979 | 0 | 6.420822 | 0 | 30.089873 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 11.215359 | 0 | 5.563451 | 24.526421 | 0 | 0 | 0 | 50.19 | 5.969305 | 4.794537 | 0 | 6.420822 | 0 | 5.563451 | 0 | 24.526421 | 0 | 4.983979 | 5.106527 | 0 | 0 | 13.915328 | 8.339133 | 0.731481 | -0.825926 | 3.457731 | 3.215586 | 0 | 0 | 0.142857 | 10 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 0.7087 | 35.5768 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CN=C1)CC(=O)O |
107 | 9.881944 | 9.881944 | 0.421296 | -2.122068 | 0.43368 | 153.159 | 146.103 | 153.009579 | 54 | 0 | 0.321024 | -0.480062 | 0.480062 | 0.321024 | 1.777778 | 2.222222 | 2.333333 | 32.209188 | 10.376437 | 2.126491 | -1.991631 | 1.808289 | -2.347933 | 7.788054 | -0.137481 | 1.634374 | 3.632432 | 135.774438 | 7.439158 | 4.480979 | 5.297476 | 4.036581 | 2.095904 | 3.371736 | 1.432884 | 2.409189 | 0.639333 | 1.283603 | 0.224894 | 0.674682 | -0.46 | 60.471844 | 8.54 | 3.543481 | 4.070504 | 54.142274 | 15.392945 | 6.041841 | 11.080443 | 0 | 0 | 5.969305 | 4.794537 | 4.208898 | 0 | 0 | 0 | 0 | 0 | 5.752854 | 18.662713 | 17.049748 | 0 | 0 | 5.733667 | 6.041841 | 5.752854 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 31.632175 | 15.87498 | 0 | 0 | 0 | 0 | 0 | 0 | 100.62 | 28.844442 | 9.003436 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.392945 | 17.9825 | -2.122068 | 9.864213 | 8.060324 | 4.864815 | -1.687593 | -1.239969 | 0 | 0 | 0 | 0.666667 | 9 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 3 | 0 | 0 | 0 | 0 | -1.38 | 31.2494 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)O)N)S(=O)O |
108 | 10.000648 | 10.000648 | 0.837963 | -2.346605 | 0.393726 | 152.127 | 148.095 | 151.977944 | 52 | 0 | 0.372758 | -0.475475 | 0.475475 | 0.372758 | 1.444444 | 1.888889 | 2 | 32.209188 | 10.467759 | 2.127129 | -1.857228 | 1.764529 | -2.18869 | 7.796798 | -0.147393 | 1.634374 | 3.788428 | 161.586043 | 7.439158 | 4.234527 | 5.051024 | 4.036581 | 1.873324 | 3.149156 | 1.194153 | 2.1258 | 0.493106 | 1.002245 | 0.173884 | 0.521652 | -0.75 | 60.471844 | 8.25 | 3.309898 | 3.801724 | 52.963905 | 9.659277 | 5.752854 | 11.080443 | 0 | 5.783245 | 5.969305 | 4.794537 | 9.003436 | 0 | 0 | 0 | 0 | 0 | 0 | 23.45725 | 22.832993 | 0 | 0 | 0 | 0 | 5.752854 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.37358 | 20.669517 | 0 | 0 | 0 | 0 | 0 | 0 | 91.67 | 28.585847 | 13.797973 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.659277 | 17.700833 | -2.346605 | 19.640324 | 7.835787 | 0 | -3.774784 | 0 | 0 | 0 | 0 | 0.333333 | 9 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 3 | 0 | 0 | 0 | 0 | -1.1382 | 28.281 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)C(=O)O)S(=O)O |
109 | 9.898973 | 9.898973 | 0.087963 | -0.954861 | 0.465625 | 132.119 | 124.055 | 132.053492 | 52 | 0 | 0.311688 | -0.481182 | 0.481182 | 0.311688 | 1.555556 | 2.111111 | 2.444444 | 16.365287 | 10.429636 | 1.952436 | -1.945896 | 1.72441 | -2.305069 | 5.7259 | -0.136335 | 1.628674 | 3.102826 | 108.981155 | 7.276021 | 4.755274 | 4.755274 | 4.125898 | 2.377637 | 2.377637 | 1.434766 | 1.434766 | 0.638096 | 0.638096 | 0.292633 | 0.292633 | -1.26 | 65.146951 | 7.74 | 3.706822 | 6.74 | 51.841108 | 16.156983 | 0 | 0 | 0 | 0 | 12.00042 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 6.544756 | 6.420822 | 14.695602 | 12.00042 | 0 | 5.316789 | 5.733667 | 6.420822 | 6.544756 | 0 | 0 | 0 | 11.050456 | 4.794537 | 0 | 0 | 23.651704 | 4.794537 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 92.42 | 12.00042 | 9.589074 | 0 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 11.050456 | 5.106527 | 0 | 0 | 19.687651 | 10.169112 | 4.635691 | -0.954861 | -0.697917 | -0.094306 | 0.087963 | 0 | 0.5 | 9 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 5 | 3 | 0 | 0 | 0 | 0 | -0.8706 | 29.8389 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | C(CNC(=O)N)C(=O)O |
110 | 10.31469 | 10.31469 | 1.100108 | -4.81508 | 0.319068 | 213.058 | 207.01 | 212.980577 | 76 | 0 | 0.469183 | -0.541636 | 0.541636 | 0.469183 | 1.461538 | 1.923077 | 2.230769 | 31.204461 | 10.238247 | 2.21397 | -2.100661 | 2.350675 | -2.40513 | 7.458326 | -0.300501 | 1.967414 | 4.027415 | 252.869641 | 10.646264 | 6.114553 | 7.00898 | 5.737869 | 2.871318 | 4.401615 | 1.953849 | 3.193202 | 0.904413 | 1.389834 | 0.379422 | 0.714816 | -0.79 | 369.873892 | 12.21 | 4.447245 | 5.44903 | 71.997212 | 24.794415 | 12.073272 | 0 | 5.783245 | 0 | 7.822697 | 9.318284 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 38.677748 | 19.575247 | 0 | 0 | 0 | 6.103966 | 6.606882 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 7.822697 | 39.356749 | 18.67787 | 0 | 0 | 0 | 0 | 0 | 0 | 144.19 | 32.286096 | 19.26065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 14.893351 | 13.682038 | 0 | 36.290356 | 18.407714 | 0 | -3.851609 | 0 | -2.141088 | -1.100108 | -4.81508 | 0.5 | 13 | 3 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 3 | 9 | 5 | 0 | 0 | 0 | 0 | -3.2244 | 34.0169 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)C(=O)[O-])O)OP(=O)(O)O |
111 | 10.37719 | 10.37719 | 1.060108 | -4.794672 | 0.307102 | 214.066 | 207.01 | 213.987854 | 76 | 0 | 0.469183 | -0.475423 | 0.475423 | 0.469183 | 1.384615 | 1.846154 | 2.153846 | 31.204461 | 10.238247 | 2.254028 | -2.073701 | 2.350815 | -2.31203 | 7.458326 | -0.153527 | 1.967414 | 4.027415 | 252.869641 | 10.646264 | 6.153518 | 7.047945 | 5.737869 | 2.890801 | 4.421098 | 1.971544 | 3.210897 | 0.914014 | 1.399435 | 0.385914 | 0.721308 | -0.79 | 369.873892 | 12.21 | 4.447245 | 5.44903 | 71.997212 | 19.999878 | 6.103966 | 0 | 0 | 5.783245 | 13.792002 | 9.318284 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 38.677748 | 19.575247 | 0 | 0 | 0 | 6.103966 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 44.463277 | 18.67787 | 0 | 0 | 0 | 0 | 0 | 0 | 141.36 | 32.286096 | 14.154123 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 19.999878 | 13.725441 | 0 | 36.495217 | 16.67543 | 0 | -3.490498 | 0 | -2.078588 | -1.060108 | -4.794672 | 0.5 | 13 | 4 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 9 | 5 | 0 | 0 | 0 | 0 | -1.8897 | 36.6457 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)C(=O)O)O)OP(=O)(O)O |
112 | 10.173889 | 10.173889 | 0.231046 | -0.737139 | 0.734864 | 165.192 | 154.104 | 165.078979 | 64 | 0 | 0.302852 | -0.48123 | 0.48123 | 0.302852 | 1.583333 | 2.416667 | 3 | 16.365125 | 10.121694 | 1.965906 | -1.963078 | 2.01671 | -1.953224 | 5.660935 | -0.136609 | 2.054765 | 2.290572 | 245.965265 | 8.811555 | 6.733397 | 6.733397 | 5.787694 | 3.895252 | 3.895252 | 2.608565 | 2.608565 | 1.578886 | 1.578886 | 0.989746 | 0.989746 | -1.38 | 567.115053 | 8.714162 | 4.488186 | 3.142668 | 71.066575 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 9.778516 | 0 | 0 | 0 | 6.066367 | 24.471462 | 18.814509 | 0 | 9.901065 | 5.969305 | 0 | 4.983979 | 0 | 19.262465 | 0 | 30.089873 | 0 | 0 | 0 | 0 | 0 | 0 | 16.059811 | 11.215359 | 0 | 18.405095 | 24.526421 | 0 | 0 | 0 | 50.19 | 5.969305 | 4.794537 | 0 | 6.420822 | 6.420822 | 11.984273 | 0 | 12.393687 | 12.132734 | 4.983979 | 5.106527 | 0 | 0 | 14.108901 | 8.375866 | 1.096065 | -0.737139 | 3.810467 | 5.179174 | 0 | 0 | 0.333333 | 12 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 1 | 1.4889 | 44.8108 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CN=C1)CCCC(=O)O |
113 | 10.401448 | 10.401448 | 0.149907 | -4.75473 | 0.326879 | 229.125 | 217.029 | 229.035138 | 84 | 0 | 0.471521 | -0.388499 | 0.471521 | 0.388499 | 1.357143 | 1.928571 | 2.428571 | 31.204463 | 10.043648 | 2.399411 | -2.346512 | 2.391034 | -2.563616 | 7.458493 | -0.21824 | 2.043732 | 2.596217 | 242.234653 | 10.930721 | 7.054671 | 7.949098 | 6.310349 | 3.783207 | 5.313504 | 2.94275 | 4.134722 | 1.761578 | 2.243988 | 1.045507 | 1.501744 | -0.05 | 850.192653 | 12.021685 | 4.213447 | 2.973905 | 79.486715 | 30.470408 | 12.207933 | 6.290027 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 12.648723 | 33.825536 | 7.822697 | 0 | 0 | 5.733667 | 24.5398 | 6.606882 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.822697 | 51.14656 | 13.825658 | 0 | 0 | 0 | 0 | 0 | 0 | 142.47 | 32.362497 | 14.778103 | 0 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 20.257354 | 19.189434 | 0 | 16.849458 | 18.473373 | 5.310031 | 0 | -0.804055 | -4.474715 | -0.149907 | -4.75473 | 1 | 14 | 6 | 8 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 5 | 9 | 2 | 0 | 1 | 1 | 1 | -2.4989 | 42.8581 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(C(C(O1)OP(=O)(O)O)O)O)N |
114 | 10.67158 | 10.67158 | 0.004527 | -1.312937 | 0.454104 | 225.2 | 214.112 | 225.063722 | 86 | 0 | 0.370041 | -0.477646 | 0.477646 | 0.370041 | 1.4375 | 2.0625 | 2.5625 | 16.516575 | 10.007263 | 2.230512 | -2.22357 | 2.152657 | -2.361563 | 5.900379 | -0.136818 | 2.201002 | 2.795772 | 396.01357 | 12.292529 | 8.29038 | 8.29038 | 7.413591 | 4.392859 | 4.392859 | 3.174424 | 3.174424 | 1.985016 | 1.985016 | 1.137769 | 1.137769 | -2.08 | 2,790.870256 | 11.991839 | 4.626327 | 2.705779 | 91.314037 | 20.683585 | 6.103966 | 5.759165 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 12.15204 | 12.654956 | 0 | 11.614945 | 24.538992 | 11.938611 | 0 | 0 | 5.733667 | 12.145807 | 0 | 36.139265 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 34.297473 | 14.325937 | 0 | 0 | 36.139265 | 0 | 0 | 0 | 109.85 | 29.843583 | 9.589074 | 0 | 5.573105 | 0 | 0 | 18.22806 | 0 | 0 | 6.578936 | 20.683585 | 4.935417 | 0 | 21.146243 | 17.284542 | 5.610954 | -2.91532 | -0.597963 | 3.19492 | 3.17454 | 0 | 0.2 | 16 | 4 | 6 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 6 | 4 | 0 | 0 | 0 | 1 | -0.122 | 54.483 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=C(C(=O)O)OC1C=C(C=CC1N)C(=O)O |
115 | 10.13162 | 10.13162 | 0.016204 | -1.092593 | 0.48209 | 127.103 | 122.063 | 127.038176 | 48 | 0 | 0.355718 | -0.476465 | 0.476465 | 0.355718 | 1.888889 | 2.555556 | 2.777778 | 16.366589 | 10.445093 | 2.072625 | -1.852471 | 2.012674 | -2.003765 | 5.896561 | 0.069215 | 2.131503 | 3.076663 | 229.471549 | 6.853371 | 4.457376 | 4.457376 | 4.215214 | 2.236887 | 2.236887 | 1.467929 | 1.467929 | 0.882529 | 0.882529 | 0.476156 | 0.476156 | -1.52 | 132.153184 | 5.61369 | 1.771795 | 0.83503 | 50.5208 | 15.824173 | 0 | 11.511791 | 0 | 0 | 5.969305 | 0 | 9.778516 | 0 | 0 | 0 | 0 | 0 | 6.32732 | 9.901065 | 11.787168 | 0 | 9.967957 | 0 | 0 | 5.733667 | 12.021248 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 21.04379 | 0 | 0 | 10.488465 | 6.32732 | 0 | 0 | 0 | 92 | 5.969305 | 4.794537 | 0 | 11.511791 | 0 | 0 | 6.32732 | 0 | 0 | 9.967957 | 10.840195 | 0 | 0 | 15.980093 | 8.303287 | 5.058102 | -1.076389 | 0 | 1.234907 | 0 | 0 | 0 | 9 | 4 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 5 | 1 | 0 | 0 | 0 | 1 | -0.3099 | 29.9594 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C(N1)C(=O)O)N |
116 | 9.508194 | 9.508194 | 0.607639 | 0.607639 | 0.386333 | 87.122 | 78.05 | 87.068414 | 36 | 0 | 0.119539 | -0.33046 | 0.33046 | 0.119539 | 1.666667 | 2.333333 | 2.5 | 16.128724 | 10.33844 | 1.744692 | -1.794808 | 1.746116 | -1.968467 | 5.484617 | -0.107413 | 1.614331 | 2.488404 | 36.529325 | 4.828427 | 3.684269 | 3.684269 | 2.914214 | 2.052199 | 2.052199 | 1.09757 | 1.09757 | 0.526099 | 0.526099 | 0.201184 | 0.201184 | -0.37 | 20.986301 | 5.63 | 4.63 | 3.63 | 37.33549 | 10.528205 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.965578 | 6.420822 | 0 | 4.794537 | 6.286161 | 0 | 0 | 5.733667 | 12.841643 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 12.830917 | 4.794537 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 0 | 12.965578 | 12.706982 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 9.508194 | 0 | 5.055694 | 0 | 0 | 2.312361 | 0.62375 | 0 | 0.75 | 6 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 3 | 0 | 0 | 0 | 0 | -0.0758 | 24.3524 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C(CC=O)CN |
117 | 9.702639 | 9.702639 | 0.190972 | -0.772731 | 0.520009 | 103.121 | 94.049 | 103.063329 | 42 | 0 | 0.302889 | -0.48123 | 0.48123 | 0.302889 | 1.714286 | 2.285714 | 2.428571 | 16.365123 | 10.313142 | 1.905211 | -1.855782 | 1.816436 | -2.021254 | 5.66046 | -0.136576 | 1.612197 | 2.821939 | 62.710134 | 5.698671 | 4.054132 | 4.054132 | 3.270056 | 2.189533 | 2.189533 | 1.285967 | 1.285967 | 0.594766 | 0.594766 | 0.253288 | 0.253288 | -0.57 | 29.01955 | 6.43 | 3.614162 | 5.43 | 42.129724 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 12.965578 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 12.841643 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.620589 | 4.794537 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 6.420822 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 9.702639 | 7.989028 | 5.013472 | -0.772731 | 0 | 0.769676 | 0.464583 | 0 | 0.75 | 7 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 3 | 0 | 0 | 0 | 0 | -0.1901 | 25.9242 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=O)O)CN |
118 | 10.292167 | 10.292167 | 0.06713 | -1.130231 | 0.413102 | 140.094 | 136.062 | 140.010959 | 52 | 0 | 0.335788 | -0.477975 | 0.477975 | 0.335788 | 1.6 | 2.3 | 2.7 | 16.541322 | 10.41393 | 2.091867 | -1.898557 | 2.071032 | -1.938804 | 5.889228 | -0.132351 | 2.131573 | 2.704926 | 236.132371 | 7.560478 | 4.904009 | 4.904009 | 4.681541 | 2.528137 | 2.528137 | 1.639375 | 1.639375 | 0.86786 | 0.86786 | 0.533642 | 0.533642 | -1.58 | 198.236323 | 6.538765 | 2.344994 | 1.44611 | 56.409748 | 9.84339 | 5.759165 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 0 | 6.07602 | 6.07602 | 6.07602 | 19.432465 | 11.938611 | 0 | 0 | 0 | 0 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 17.045138 | 14.325937 | 0 | 0 | 23.987225 | 0 | 0 | 0 | 63.6 | 11.938611 | 9.589074 | 0 | 5.759165 | 0 | 12.15204 | 6.07602 | 0 | 0 | 4.736863 | 5.106527 | 4.402361 | 0 | 20.252538 | 8.158573 | 0 | -1.597824 | 0 | 3.284352 | 0 | 0 | 0 | 10 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 1 | 0 | 0 | 0 | 1 | 0.0679 | 30.9508 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=O)OC1=CC(=O)O |
119 | 11.9835 | 11.9835 | 0.105849 | -5.329895 | 0.133114 | 521.309 | 496.109 | 521.081176 | 190 | 0 | 0.480708 | -0.393287 | 0.480708 | 0.393287 | 1.272727 | 1.878788 | 2.454545 | 31.270369 | 10.016535 | 2.459124 | -2.267327 | 2.602568 | -2.44747 | 7.607514 | -0.106926 | 2.979677 | 1.963394 | 972.706036 | 25.18987 | 17.01721 | 18.806064 | 15.082953 | 9.119382 | 12.110272 | 7.229912 | 10.27373 | 4.504729 | 7.106353 | 2.511094 | 4.596242 | -1.3 | 7,109,253.663917 | 27.940908 | 10.53502 | 7.338815 | 185.338712 | 45.789991 | 35.834779 | 6.227901 | 0 | 0 | 21.335138 | 13.614594 | 13.924634 | 9.29461 | 0 | 0 | 12.990104 | 6.196844 | 19.820646 | 62.544545 | 21.463257 | 0 | 9.551078 | 0 | 43.168555 | 25.554313 | 22.747491 | 0 | 0 | 11.423411 | 5.817863 | 0 | 15.645394 | 94.708101 | 27.225085 | 0 | 13.151638 | 17.057748 | 0 | 0 | 0 | 273.58 | 77.400601 | 44.137567 | 0 | 5.817863 | 0 | 17.68768 | 6.066367 | 0 | 0 | 18.342104 | 15.577058 | 42.727953 | 0 | 34.523342 | 48.303835 | 2.352062 | -0.105849 | 1.22133 | -7.073999 | -1.940733 | -10.646831 | 0.714286 | 33 | 9 | 17 | 0 | 1 | 1 | 0 | 1 | 1 | 15 | 8 | 19 | 11 | 0 | 1 | 1 | 2 | -3.2005 | 105.189 | 0 | 5 | 4 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O |
120 | 10.775501 | 10.775501 | 0.587222 | -1.314802 | 0.446882 | 200.146 | 192.082 | 200.032088 | 76 | 0 | 0.327928 | -0.480907 | 0.480907 | 0.327928 | 0.928571 | 1.5 | 1.928571 | 16.368498 | 10.130069 | 2.104727 | -1.916175 | 1.928625 | -2.103035 | 6.092756 | -0.140228 | 1.984022 | 4.007198 | 300.953365 | 11.137828 | 7.096334 | 7.096334 | 6.413591 | 3.588607 | 3.588607 | 2.423851 | 2.423851 | 1.131597 | 1.131597 | 0.64866 | 0.64866 | -1.98 | 688.455578 | 12.02 | 5.628867 | 6.713015 | 78.838799 | 10.213055 | 6.420822 | 11.56649 | 0 | 0 | 11.938611 | 14.383612 | 4.794537 | 0 | 0 | 0 | 6.07602 | 6.07602 | 6.420822 | 29.391204 | 23.5051 | 0 | 0 | 0 | 12.841643 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 33.718155 | 19.178149 | 0 | 12.841643 | 12.15204 | 0 | 0 | 0 | 108.74 | 36.346744 | 19.178149 | 0 | 0 | 6.07602 | 6.07602 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 41.463363 | 16.294491 | 0 | -4.092374 | 0 | 0.001186 | 0 | 0 | 0.25 | 14 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 6 | 6 | 0 | 0 | 0 | 0 | -0.3698 | 43.6596 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)CC(=O)O)C(=O)C=CC(=O)O |
121 | 10.155232 | 10.155232 | 0.045806 | -0.32797 | 0.254321 | 144.178 | 132.082 | 144.101111 | 58 | 0 | 0.216982 | -0.370153 | 0.370153 | 0.216982 | 1.3 | 1.9 | 2.3 | 16.146024 | 10.291883 | 1.910766 | -1.918224 | 1.85897 | -2.227243 | 5.755421 | -0.117577 | 1.794104 | 3.214618 | 138.583377 | 7.983128 | 5.708833 | 5.708833 | 4.625898 | 2.963538 | 2.963538 | 1.876452 | 1.876452 | 0.875668 | 0.875668 | 0.461444 | 0.461444 | -1.26 | 116.616745 | 8.74 | 4.602967 | 6.74 | 59.275536 | 17.201002 | 0 | 5.959555 | 5.90718 | 0 | 0 | 9.786942 | 0 | 0 | 0 | 0 | 6.420822 | 12.965578 | 0 | 4.794537 | 11.866734 | 0 | 0 | 22.193407 | 12.841643 | 6.544756 | 0 | 0 | 0 | 17.201002 | 0 | 0 | 0 | 18.411491 | 4.794537 | 0 | 12.841643 | 4.992405 | 0 | 0 | 0 | 107.49 | 0 | 4.794537 | 0 | 11.866734 | 19.3864 | 0 | 0 | 0 | 0 | 4.992405 | 17.201002 | 0 | 0 | 13.816205 | 0 | 14.90119 | -0.282164 | 0 | 0.934537 | 0.463565 | 0 | 0.6 | 10 | 6 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -1.4747 | 39.1052 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C(CC(=O)N)CN=C(N)N |
122 | 10.193704 | 10.193704 | 0.310185 | -1.489907 | 0.503166 | 132.115 | 124.051 | 132.042259 | 52 | 0 | 0.371755 | -0.4755 | 0.4755 | 0.371755 | 1.555556 | 2 | 2.111111 | 16.376122 | 10.190481 | 2.124779 | -1.961529 | 1.894201 | -2.173181 | 6.322351 | -0.149462 | 1.634374 | 3.647425 | 126.919685 | 7.439158 | 4.995381 | 4.995381 | 4.036581 | 2.479206 | 2.479206 | 1.781474 | 1.781474 | 0.719343 | 0.719343 | 0.355617 | 0.355617 | -0.9 | 60.471844 | 8.1 | 3.190327 | 3.66338 | 52.110531 | 10.213055 | 0 | 0 | 5.783245 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.923737 | 6.420822 | 6.103966 | 19.802129 | 11.75255 | 0 | 0 | 0 | 19.448525 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28.069571 | 9.589074 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 74.6 | 17.856517 | 9.589074 | 0 | 6.420822 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 19.967824 | 16.457731 | 0 | -2.443611 | 0 | -1.177222 | 1.361944 | 0 | 0.6 | 9 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 0 | -0.589 | 28.9406 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC(=O)C(=O)O)O |
123 | 8.770556 | 8.770556 | 0.028056 | 0.028056 | 0.58316 | 124.139 | 116.075 | 124.052429 | 48 | 0 | 0.115098 | -0.507967 | 0.507967 | 0.115098 | 1.111111 | 1.666667 | 2.111111 | 16.255911 | 10.210798 | 1.869884 | -1.927503 | 2.080381 | -1.783866 | 5.245997 | 0.281453 | 1.900373 | 2.881556 | 178.612569 | 6.690234 | 4.910935 | 4.910935 | 4.325699 | 2.714755 | 2.714755 | 1.824561 | 1.824561 | 1.118914 | 1.118914 | 0.601357 | 0.601357 | -1.02 | 129.225339 | 6.105313 | 2.50609 | 1.435851 | 53.384813 | 10.213055 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 17.696186 | 0 | 6.606882 | 10.213055 | 0 | 0 | 0 | 0 | 6.606882 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 10.213055 | 6.606882 | 0 | 5.563451 | 24.265468 | 0 | 0 | 0 | 40.46 | 0 | 0 | 0 | 12.356394 | 0 | 5.563451 | 0 | 24.265468 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 17.317407 | 0.812778 | 0.228889 | 6.446204 | 0 | 0.028056 | 0 | 0.142857 | 9 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0.8845 | 34.0296 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CO)O |
124 | 10.036149 | 10.036149 | 0.181111 | 0.181111 | 0.568137 | 122.123 | 116.075 | 122.036779 | 46 | 0 | 0.149553 | -0.507966 | 0.507966 | 0.149553 | 1.222222 | 1.777778 | 2.222222 | 16.254671 | 10.219471 | 1.864261 | -1.881249 | 2.065018 | -1.74253 | 5.742491 | 0.111834 | 1.900373 | 3.009782 | 200.661065 | 6.690234 | 4.742213 | 4.742213 | 4.325699 | 2.569351 | 2.569351 | 1.709383 | 1.709383 | 1.029171 | 1.029171 | 0.552889 | 0.552889 | -1.31 | 129.225339 | 5.820039 | 2.306764 | 1.287705 | 52.752101 | 5.106527 | 12.035672 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 24.265468 | 5.563451 | 0 | 9.901065 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 11.392688 | 0 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 37.3 | 0 | 4.794537 | 0 | 5.749512 | 5.563451 | 6.286161 | 12.132734 | 12.132734 | 0 | 0 | 5.106527 | 0 | 0 | 10.036149 | 8.736259 | 0.576667 | 0.181111 | 6.067593 | 0.735556 | 0 | 0 | 0 | 9 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 1.2047 | 33.4943 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C=O)O |
125 | 10.191135 | 10.191135 | 0.000278 | -0.865102 | 0.664694 | 152.149 | 144.085 | 152.047344 | 58 | 0 | 0.307315 | -0.507967 | 0.507967 | 0.307315 | 1.272727 | 1.818182 | 2.272727 | 16.36521 | 10.144609 | 1.980213 | -1.949786 | 2.090477 | -1.98471 | 5.696745 | -0.135728 | 1.929127 | 2.736298 | 250.54461 | 8.267585 | 5.819183 | 5.819183 | 5.181541 | 3.179812 | 3.179812 | 2.236962 | 2.236962 | 1.29169 | 1.29169 | 0.788419 | 0.788419 | -1.51 | 285.510741 | 7.595374 | 3.053138 | 2.292304 | 63.911277 | 10.213055 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 17.696186 | 0 | 6.420822 | 15.007592 | 5.969305 | 0 | 0 | 0 | 6.420822 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.18236 | 11.215359 | 0 | 5.563451 | 24.265468 | 0 | 0 | 0 | 57.53 | 5.969305 | 4.794537 | 0 | 12.170333 | 5.563451 | 0 | 12.132734 | 12.132734 | 0 | 0 | 10.213055 | 0 | 0 | 10.191135 | 17.217079 | 0.690093 | -0.713122 | 6.114537 | 0.000278 | 0 | 0 | 0.125 | 11 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 1.0193 | 39.4466 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CC(=O)O)O |
126 | 10.757769 | 10.757769 | 0.018426 | -0.90287 | 0.571027 | 156.141 | 148.077 | 156.053492 | 60 | 0 | 0.302937 | -0.481229 | 0.481229 | 0.302937 | 1.818182 | 2.545455 | 3 | 16.365197 | 10.148669 | 2.202173 | -1.996742 | 2.040151 | -2.246123 | 5.961259 | -0.136771 | 2.310058 | 2.314549 | 211.872935 | 8.267585 | 5.779838 | 5.779838 | 5.198377 | 3.237405 | 3.237405 | 2.23497 | 2.23497 | 1.395579 | 1.395579 | 0.820574 | 0.820574 | -1.39 | 364.989094 | 7.714058 | 3.135756 | 2.030906 | 63.120593 | 10.423316 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 14.581479 | 0 | 0 | 0 | 0 | 6.420822 | 6.420822 | 6.338535 | 14.695602 | 18.21502 | 0 | 5.316789 | 4.992405 | 18.883484 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 29.363389 | 9.589074 | 0 | 12.841643 | 4.992405 | 0 | 0 | 0 | 78.76 | 12.011146 | 9.589074 | 0 | 18.748823 | 0 | 0 | 6.338535 | 0 | 0 | 10.309193 | 5.106527 | 0 | 0 | 24.576554 | 10.646286 | 0 | -1.119306 | -0.494352 | 1.557484 | 0 | 0 | 0.5 | 11 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 5 | 3 | 0 | 0 | 0 | 1 | -0.6221 | 37.2925 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(C(=O)N1)CCC(=O)O |
127 | 9.709306 | 9.709306 | 0.671481 | 0.671481 | 0.492399 | 100.161 | 88.065 | 100.088815 | 42 | 0 | 0.1195 | -0.303403 | 0.303403 | 0.1195 | 1.571429 | 2.142857 | 2.285714 | 16.128724 | 10.106484 | 1.88486 | -1.949202 | 1.991491 | -1.851866 | 5.484822 | -0.107588 | 1.612197 | 2.809982 | 48.141709 | 5.698671 | 4.977162 | 4.977162 | 3.270056 | 2.706899 | 2.706899 | 2.137864 | 2.137864 | 0.861868 | 0.861868 | 0.401375 | 0.401375 | -0.33 | 29.01955 | 6.67 | 3.846367 | 5.67 | 44.725484 | 4.794537 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 12.338728 | 6.420822 | 0 | 4.794537 | 6.286161 | 0 | 0 | 5.917906 | 26.689118 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.286161 | 4.794537 | 5.917906 | 26.689118 | 0 | 0 | 0 | 0 | 17.07 | 0 | 4.794537 | 0 | 0 | 5.917906 | 19.127804 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 9.709306 | 0 | 0 | 0.671481 | 0 | 2.72338 | 4.229167 | 0 | 0.833333 | 7 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1.6215 | 30.136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CCC=O |
128 | 10.628579 | 10.628579 | 1.248657 | -2.887593 | 0.387463 | 220.133 | 212.069 | 220.021917 | 84 | 0 | 0.371786 | -0.481139 | 0.481139 | 0.371786 | 0.933333 | 1.4 | 1.666667 | 16.41486 | 9.931912 | 2.415954 | -2.186056 | 2.160618 | -2.434511 | 6.329604 | -0.168724 | 2.010713 | 4.810342 | 318.951874 | 12.223615 | 7.336061 | 7.336061 | 6.687064 | 3.625137 | 3.625137 | 2.812358 | 2.812358 | 1.533304 | 1.533304 | 0.805127 | 0.805127 | -1.96 | 912.863892 | 13.04 | 4.509118 | 3.729244 | 82.751927 | 20.42611 | 0 | 5.601051 | 5.783245 | 0 | 17.907916 | 9.589074 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 12.841643 | 39.604258 | 23.691161 | 0 | 0 | 0 | 18.442694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 49.718321 | 19.178149 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 149.2 | 42.133855 | 24.284676 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 41.357939 | 34.094929 | -2.887593 | -7.11222 | 0 | -2.536389 | 0 | 0 | 0.428571 | 15 | 4 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 8 | 6 | 0 | 0 | 0 | 0 | -1.6794 | 42.0982 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
129 | 11.492034 | 11.492034 | 0.152126 | -4.68686 | 0.360283 | 299.216 | 281.072 | 299.077003 | 112 | 0 | 0.469097 | -0.481182 | 0.481182 | 0.469097 | 1.368421 | 1.894737 | 2.315789 | 31.204462 | 9.868651 | 2.353702 | -2.286464 | 2.383304 | -2.458247 | 7.458299 | -0.138198 | 2.236285 | 4.351912 | 376.415898 | 15.267585 | 10.567732 | 11.462159 | 8.455013 | 5.331888 | 6.862185 | 4.589898 | 5.82925 | 2.231401 | 2.69685 | 1.073583 | 1.574492 | -0.99 | 5,521.388696 | 18.01 | 6.97043 | 7.910895 | 109.371785 | 25.316667 | 6.103966 | 0 | 5.90718 | 0 | 13.792002 | 14.112822 | 4.565048 | 0 | 0 | 13.847474 | 0 | 11.959747 | 13.027704 | 38.677748 | 19.699182 | 0 | 5.316789 | 5.41499 | 26.372262 | 13.151638 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 7.822697 | 51.131968 | 18.67787 | 5.41499 | 20.268296 | 0 | 0 | 0 | 0 | 153.39 | 37.825021 | 19.26065 | 0 | 12.965578 | 0 | 0 | 13.847474 | 0 | 0 | 9.840536 | 14.893351 | 14.782817 | 0 | 38.822646 | 20.290963 | -1.24164 | -1.93107 | 0 | -1.883738 | 2.069104 | -4.68686 | 0.777778 | 19 | 5 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 10 | 8 | 0 | 0 | 0 | 0 | -0.9263 | 63.0464 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O |
130 | 11.833527 | 11.833527 | 0.097315 | -4.74124 | 0.15947 | 402.362 | 379.178 | 402.086188 | 146 | 0 | 0.469097 | -0.479695 | 0.479695 | 0.469097 | 1.28 | 1.84 | 2.28 | 32.11687 | 9.868612 | 2.354895 | -2.287256 | 2.383445 | -2.470166 | 7.798551 | -0.141009 | 2.483883 | 4.381572 | 536.678882 | 19.836499 | 13.707651 | 15.496505 | 11.297548 | 7.087838 | 9.250591 | 5.837071 | 7.441572 | 3.060486 | 3.891083 | 1.532153 | 2.280534 | -1.17 | 94,121.789237 | 23.83 | 10.094193 | 9.777125 | 149.333063 | 30.633455 | 12.145807 | 0 | 11.814359 | 0 | 13.792002 | 14.112822 | 9.359585 | 12.628789 | 0 | 13.847474 | 0 | 24.133422 | 6.606882 | 43.472285 | 38.235151 | 0 | 10.633577 | 5.41499 | 32.414103 | 18.904492 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 20.451486 | 68.833842 | 23.472407 | 5.41499 | 20.268296 | 0 | 0 | 0 | 0 | 182.49 | 49.774042 | 24.055187 | 0 | 18.718432 | 0 | 0 | 13.847474 | 0 | 0 | 27.786114 | 14.893351 | 14.962827 | 3.786147 | 51.429011 | 23.174613 | -1.297724 | -2.827835 | -1.15198 | -1.873683 | 1.984309 | -4.74124 | 0.75 | 25 | 6 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 7 | 13 | 11 | 0 | 0 | 0 | 0 | -1.5117 | 88.8301 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O |
131 | 9.883761 | 9.883761 | 0.703889 | 0.703889 | 0.310426 | 130.211 | 114.083 | 130.122641 | 54 | 0 | 0.119715 | -0.330904 | 0.330904 | 0.119715 | 1.333333 | 1.888889 | 2.222222 | 16.12874 | 10.289555 | 2.034792 | -2.224908 | 1.938642 | -2.34687 | 5.484437 | -0.870024 | 1.634374 | 3.167108 | 83.407166 | 7.328427 | 6.554132 | 6.554132 | 4.06066 | 3.301819 | 3.301819 | 3.322826 | 3.322826 | 1.15091 | 1.15091 | 0.648962 | 0.648962 | -0.37 | 60.471844 | 8.63 | 3.616588 | 7.63 | 57.060231 | 9.277568 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.841643 | 27.687772 | 9.277568 | 6.286161 | 0 | 0 | 0 | 12.841643 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38.456964 | 4.794537 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 17.07 | 0 | 4.794537 | 0 | 0 | 6.420822 | 23.734769 | 0 | 0 | 0 | 21.143016 | 0 | 0.952222 | 0 | 9.883761 | 0 | 0 | 0 | 0 | 2.692639 | 1.082083 | 6.389294 | 0.857143 | 9 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0.6717 | 38.1974 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C[N+](C)(C)CCCC=O |
132 | 10.078206 | 10.078206 | 0.287222 | -0.700509 | 0.588238 | 146.21 | 130.082 | 146.117555 | 60 | 0 | 0.303069 | -0.481228 | 0.481228 | 0.303069 | 1.4 | 1.9 | 2.2 | 16.365145 | 10.270487 | 2.065387 | -2.225937 | 1.959345 | -2.349393 | 5.660357 | -0.87004 | 1.59291 | 3.290618 | 115.264739 | 8.198671 | 6.923996 | 6.923996 | 4.416502 | 3.439153 | 3.439153 | 3.511223 | 3.511223 | 1.219576 | 1.219576 | 0.704624 | 0.704624 | -0.57 | 81.238399 | 9.43 | 3.562154 | 7.43 | 61.854465 | 9.589558 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 34.108594 | 14.384095 | 5.969305 | 0 | 0 | 0 | 12.841643 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.246636 | 4.794537 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 0 | 17.448609 | 0 | 0 | 0 | 21.143016 | 5.106527 | 0.840556 | 0 | 10.078206 | 8.30337 | 0 | -0.700509 | 0 | 1.049954 | 0.922917 | 6.172174 | 0.857143 | 10 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 4 | 0 | 0 | 0 | 0 | 0.5574 | 39.7692 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+](C)(C)CCCC(=O)O |
133 | 10.230593 | 10.230593 | 0.074074 | -0.986111 | 0.610259 | 138.122 | 132.074 | 138.031694 | 52 | 0 | 0.335183 | -0.507966 | 0.507966 | 0.335183 | 1.2 | 1.7 | 2.1 | 16.365625 | 10.201113 | 1.988244 | -1.9167 | 2.082232 | -1.933751 | 5.87099 | 0.069666 | 1.884505 | 3.003401 | 237.533061 | 7.560478 | 5.112077 | 5.112077 | 4.698377 | 2.722705 | 2.722705 | 1.852027 | 1.852027 | 1.114255 | 1.114255 | 0.604007 | 0.604007 | -1.51 | 180.912515 | 6.607786 | 2.389633 | 1.253905 | 57.546335 | 10.213055 | 5.749512 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 24.265468 | 0 | 5.563451 | 15.007592 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.18236 | 0 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 57.53 | 5.969305 | 4.794537 | 0 | 11.312963 | 0 | 0 | 24.265468 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 10.230593 | 17.139592 | 0.178519 | -0.912037 | 5.363333 | 0 | 0 | 0 | 0 | 10 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 1.0904 | 35.0661 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=O)O)O |
134 | 12.428958 | 12.428958 | 0.016148 | -1.30146 | 0.292547 | 456.439 | 434.263 | 456.162608 | 172 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.272727 | 2 | 2.666667 | 16.371466 | 10.103327 | 2.388995 | -2.206968 | 2.284201 | -2.406648 | 5.968575 | -0.46764 | 3.197315 | 1.491763 | 1,206.374484 | 23.697942 | 17.31629 | 17.31629 | 15.723254 | 10.118206 | 10.118206 | 7.704202 | 7.704202 | 5.463172 | 5.463172 | 3.824775 | 3.824775 | -4.42 | 26,336,219.17902 | 21.798494 | 8.60707 | 4.464309 | 186.104851 | 31.564278 | 18.273984 | 11.859704 | 17.974261 | 5.90718 | 17.497877 | 14.383612 | 14.269973 | 4.983979 | 0 | 0 | 30.68629 | 11.984273 | 6.544756 | 29.172192 | 47.3253 | 0 | 15.284746 | 0 | 24.925325 | 29.039879 | 40.182724 | 0 | 0 | 26.826421 | 23.140975 | 0 | 0 | 74.114058 | 9.589074 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 193.75 | 29.446898 | 24.284676 | 0 | 30.395275 | 24.594762 | 5.687386 | 0 | 30.604004 | 9.475436 | 20.601534 | 10.840195 | 1.830986 | 0 | 55.313324 | 23.450113 | 6.549505 | -2.523424 | 5.190067 | 1.198478 | 1.157618 | 0 | 0.3 | 33 | 7 | 13 | 0 | 2 | 2 | 1 | 1 | 2 | 8 | 6 | 13 | 7 | 0 | 0 | 0 | 4 | -0.6135 | 117.08 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 3 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2CN(C=[N+]2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O |
135 | 10.327917 | 10.327917 | 0.047454 | -0.961296 | 0.532393 | 131.131 | 122.059 | 131.058243 | 52 | 0 | 0.30329 | -0.481221 | 0.481221 | 0.30329 | 1.333333 | 1.888889 | 2.222222 | 16.365231 | 10.209008 | 2.010044 | -1.89978 | 1.874065 | -2.137862 | 5.831588 | -0.137999 | 1.825885 | 3.276212 | 121.371515 | 7.276021 | 4.962381 | 4.962381 | 4.163902 | 2.600764 | 2.600764 | 1.636538 | 1.636538 | 0.845375 | 0.845375 | 0.348414 | 0.348414 | -0.9 | 78.513045 | 8.1 | 4.026688 | 4.96294 | 52.656188 | 10.840195 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 12.965578 | 14.695602 | 11.75255 | 0 | 0 | 5.733667 | 12.841643 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 23.403834 | 9.589074 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 80.39 | 5.969305 | 9.589074 | 0 | 25.169645 | 0 | 0 | 0 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 20.154558 | 8.064844 | 4.915783 | -1.172037 | 0 | -0.067593 | -0.062222 | 0 | 0.6 | 9 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 4 | 0 | 0 | 0 | 0 | -0.621 | 30.9312 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=O)O)C(=O)CN |
136 | 9.833308 | 9.833308 | 0.247222 | -0.737546 | 0.516847 | 117.148 | 106.06 | 117.078979 | 48 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.5 | 2.125 | 2.5 | 16.365119 | 10.230602 | 1.923663 | -1.895581 | 1.906995 | -2.002422 | 5.660171 | -0.136632 | 1.664673 | 2.822355 | 72.828921 | 6.405777 | 4.761239 | 4.761239 | 3.770056 | 2.689533 | 2.689533 | 1.63952 | 1.63952 | 0.844766 | 0.844766 | 0.420563 | 0.420563 | -0.57 | 48.275511 | 7.43 | 4.585521 | 5.43 | 48.494666 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 19.3864 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 19.262465 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.620589 | 4.794537 | 0 | 19.262465 | 0 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 6.420822 | 12.965578 | 6.420822 | 0 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 9.833308 | 8.099289 | 5.121802 | -0.737546 | 0 | 1.759259 | 0.590556 | 0 | 0.8 | 8 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 4 | 0 | 0 | 0 | 0 | 0.2 | 30.5412 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C(CCN)CC(=O)O |
137 | 11.622449 | 11.622449 | 0.04487 | -0.259077 | 0.557135 | 420.678 | 372.294 | 420.360345 | 174 | 0 | 0.060182 | -0.39312 | 0.39312 | 0.060182 | 0.866667 | 1.6 | 2.3 | 16.274556 | 9.427675 | 2.651625 | -2.632197 | 2.679484 | -2.619551 | 5.139291 | -0.206564 | 3.02178 | 1.555416 | 604.915598 | 21.844571 | 20.186211 | 20.186211 | 14.085095 | 13.127641 | 13.127641 | 12.827732 | 12.827732 | 10.96163 | 10.96163 | 9.180955 | 9.180955 | -0.12 | 4,696,493.170128 | 23.052146 | 8.340322 | 3.592689 | 184.587123 | 15.319582 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 53.881151 | 97.201075 | 0 | 18.311899 | 15.319582 | 0 | 0 | 0 | 52.255323 | 117.138801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.631481 | 0 | 52.255323 | 98.826902 | 0 | 0 | 0 | 0 | 60.69 | 0 | 15.319582 | 0 | 29.14188 | 35.507436 | 38.022014 | 32.104108 | 0 | 0 | 34.618686 | 0 | 0 | 0 | 0 | 33.236209 | 0.12815 | 3.592418 | 0 | 10.033961 | 11.842595 | 0 | 1 | 30 | 3 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 3 | 3 | 3 | 5 | 4 | 0 | 4 | 4 | 5.4102 | 121.8564 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
138 | 11.627449 | 11.627449 | 0.095699 | -0.291953 | 0.497969 | 436.677 | 388.293 | 436.35526 | 180 | 0 | 0.060182 | -0.396099 | 0.396099 | 0.060182 | 0.903226 | 1.645161 | 2.354839 | 16.275002 | 9.427674 | 2.651688 | -2.632198 | 2.679518 | -2.619554 | 5.139347 | -0.206566 | 3.081759 | 1.524009 | 624.357691 | 22.551677 | 20.340532 | 20.340532 | 14.6231 | 13.274767 | 13.274767 | 12.721631 | 12.721631 | 11.188753 | 11.188753 | 9.212455 | 9.212455 | -0.16 | 8,260,406.473329 | 23.980117 | 8.889221 | 3.917081 | 189.381356 | 20.42611 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.536592 | 103.621896 | 6.606882 | 18.311899 | 20.42611 | 0 | 0 | 0 | 52.255323 | 110.215064 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45.344891 | 0 | 52.255323 | 91.903165 | 0 | 0 | 0 | 0 | 80.92 | 0 | 20.42611 | 0 | 35.748762 | 41.425342 | 51.366573 | 12.841643 | 0 | 0 | 27.694949 | 0 | 0 | 0 | 0 | 42.570301 | 0.052686 | 2.93165 | 0 | 9.272927 | 9.505769 | 0 | 1 | 31 | 4 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 4 | 4 | 6 | 4 | 0 | 4 | 4 | 4.3826 | 123.2682 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO |
139 | 12.054575 | 12.054575 | 0.730884 | -5.503409 | 0.156765 | 534.26 | 514.1 | 534.028806 | 192 | 0 | 0.483058 | -0.387419 | 0.483058 | 0.387419 | 1.058824 | 1.735294 | 2.382353 | 31.270371 | 10.081156 | 2.473402 | -2.308494 | 2.61003 | -2.507169 | 7.607621 | -0.208985 | 3.003018 | 1.599155 | 1,119.416563 | 25.421921 | 16.717771 | 18.506626 | 15.704815 | 9.239929 | 12.230819 | 7.064768 | 10.061206 | 4.630017 | 7.230477 | 2.976828 | 5.145929 | -1.63 | 16,666,464.203197 | 26.96576 | 10.158035 | 6.130497 | 187.635346 | 39.686659 | 37.126714 | 18.301173 | 0 | 5.559267 | 21.335138 | 28.187647 | 13.924634 | 4.310631 | 0 | 0 | 0 | 12.263211 | 6.606882 | 66.969418 | 21.428639 | 0 | 9.551078 | 0 | 43.03776 | 13.213764 | 33.101295 | 0 | 0 | 11.24901 | 0 | 0 | 15.645394 | 95.570878 | 36.756485 | 0 | 6.227901 | 21.852285 | 0 | 0 | 0 | 273.6 | 88.929173 | 53.726641 | 0 | 0 | 0 | 16.83031 | 0 | 0 | 4.983979 | 18.094989 | 4.736863 | 47.509352 | 0 | 55.47063 | 39.259333 | -1.727565 | -0.947277 | 0.934626 | -11.82214 | -1.800251 | -10.932264 | 0.642857 | 34 | 7 | 18 | 0 | 2 | 2 | 0 | 1 | 1 | 15 | 7 | 20 | 8 | 0 | 2 | 2 | 3 | -3.9464 | 101.7795 | 0 | 4 | 4 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O |
140 | 9.930184 | 9.930184 | 0.263735 | -1.033713 | 0.59718 | 251.246 | 238.142 | 251.101839 | 96 | 0 | 0.167138 | -0.387528 | 0.387528 | 0.167138 | 1.277778 | 2.055556 | 2.722222 | 16.554228 | 10.138974 | 2.414859 | -2.157825 | 2.309018 | -2.298062 | 5.806577 | -0.029924 | 2.876716 | 2.080576 | 585.896881 | 12.861443 | 9.632982 | 9.632982 | 8.592224 | 5.539249 | 5.539249 | 4.295912 | 4.295912 | 3.138325 | 3.138325 | 2.113648 | 2.113648 | -1.77 | 20,439.065521 | 11.327785 | 3.869795 | 1.465203 | 102.051926 | 20.683585 | 24.051954 | 17.692941 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 6.923737 | 0 | 12.431286 | 14.949918 | 16.981741 | 0 | 19.519035 | 0 | 31.463538 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 48.043989 | 4.736863 | 0 | 13.151638 | 12.65464 | 0 | 11.163878 | 0 | 119.31 | 24.5398 | 10.213055 | 0 | 5.817863 | 11.163878 | 0 | 12.65464 | 11.490837 | 0 | 14.951936 | 10.47053 | 7.046296 | 0 | 11.989546 | 19.626107 | 6.590036 | 0.263735 | 0 | -0.373211 | 1.690824 | 0 | 0.5 | 18 | 4 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 8 | 3 | 8 | 1 | 0 | 1 | 1 | 3 | -0.9524 | 61.333 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
141 | 12.331835 | 12.331835 | 0.060326 | -1.328338 | 0.213131 | 473.446 | 450.262 | 473.165896 | 180 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.264706 | 1.970588 | 2.588235 | 16.371512 | 10.102977 | 2.292893 | -2.338087 | 2.2494 | -2.495053 | 5.965468 | -0.140129 | 2.792683 | 1.616786 | 1,148.949793 | 24.827698 | 17.777325 | 17.777325 | 16.18878 | 10.159428 | 10.159428 | 7.453157 | 7.453157 | 5.133263 | 5.133263 | 3.403936 | 3.403936 | -4.62 | 26,473,804.912784 | 24.030936 | 10.331189 | 5.590554 | 191.716772 | 41.780976 | 11.859704 | 5.687386 | 12.358435 | 5.90718 | 17.497877 | 19.178149 | 4.794537 | 4.983979 | 0 | 0 | 30.68629 | 30.761172 | 6.041841 | 29.391204 | 47.39686 | 0 | 15.284746 | 0 | 24.925325 | 34.356667 | 40.182724 | 0 | 0 | 32.14321 | 23.140975 | 0 | 0 | 69.610092 | 14.383612 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 219.84 | 41.90956 | 29.079213 | 0 | 30.164755 | 24.460101 | 0 | 17.032644 | 12.132734 | 0 | 25.918323 | 10.840195 | 0 | 0 | 65.683049 | 26.301012 | 5.7442 | -2.910293 | 4.363924 | -0.100898 | 0.585673 | 0 | 0.3 | 34 | 8 | 14 | 0 | 1 | 1 | 1 | 1 | 2 | 9 | 7 | 14 | 10 | 0 | 0 | 0 | 3 | -0.7311 | 120.7823 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
142 | 10.643948 | 10.643948 | 0.150228 | -1.032868 | 0.615141 | 220.228 | 208.132 | 220.084792 | 84 | 0 | 0.320317 | -0.507941 | 0.507941 | 0.320317 | 1.5 | 2.25 | 2.9375 | 16.367604 | 10.05708 | 2.143406 | -2.042783 | 2.230698 | -2.316139 | 5.851365 | -0.137989 | 2.607276 | 2.37484 | 533.009239 | 11.706742 | 8.473884 | 8.473884 | 7.575387 | 4.850532 | 4.850532 | 3.692655 | 3.692655 | 2.50803 | 2.50803 | 1.659511 | 1.659511 | -2.01 | 5,230.195599 | 10.505888 | 3.861865 | 1.848455 | 91.506935 | 20.930701 | 11.791353 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 23.762553 | 23.52059 | 0 | 15.007592 | 16.87223 | 0 | 4.983979 | 5.733667 | 12.462662 | 0 | 29.959396 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 0 | 27.208179 | 11.215359 | 0 | 5.563451 | 24.395945 | 0 | 10.902925 | 0 | 99.34 | 12.011146 | 9.901065 | 0 | 12.170333 | 0 | 16.466376 | 0 | 24.395945 | 0 | 4.983979 | 10.840195 | 0 | 0 | 13.644016 | 18.8803 | 7.105462 | -0.882639 | 3.969436 | 1.950093 | 0 | 0 | 0.181818 | 16 | 5 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 4 | 5 | 3 | 0 | 0 | 0 | 2 | 0.8279 | 59.2787 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N |
143 | 10.416704 | 10.416704 | 0.927778 | -2.149722 | 0.364346 | 192.123 | 184.059 | 192.027003 | 74 | 0 | 0.371757 | -0.479253 | 0.479253 | 0.371757 | 1.076923 | 1.538462 | 1.846154 | 16.413473 | 10.086772 | 2.273526 | -2.105804 | 1.998567 | -2.360372 | 6.323181 | -0.156429 | 2.018378 | 4.147143 | 233.137266 | 10.593858 | 6.375407 | 6.375407 | 5.857948 | 3.209794 | 3.209794 | 2.282876 | 2.282876 | 1.250549 | 1.250549 | 0.553469 | 0.553469 | -1.47 | 442.02479 | 11.53 | 4.529841 | 3.629069 | 72.225463 | 20.42611 | 0 | 6.103966 | 5.783245 | 0 | 11.938611 | 4.794537 | 9.589074 | 0 | 0 | 0 | 0 | 6.420822 | 6.103966 | 34.809721 | 17.721856 | 0 | 0 | 0 | 18.628754 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50.355898 | 14.383612 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 132.13 | 36.35061 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 30.377577 | 33.620082 | 0 | -4.851734 | 0 | -4.979259 | 0 | 0 | 0.5 | 13 | 4 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 7 | 5 | 0 | 0 | 0 | 0 | -2.1634 | 36.9092 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C(=O)O)O)O)C(=O)C(=O)O |
144 | 12.331835 | 12.331835 | 0.038808 | -1.299634 | 0.260222 | 459.463 | 434.263 | 459.186632 | 176 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.272727 | 1.969697 | 2.606061 | 16.37146 | 10.103125 | 2.267051 | -2.352625 | 2.24613 | -2.480668 | 5.964997 | -0.140088 | 2.751732 | 1.582018 | 1,101.07261 | 24.120591 | 17.791727 | 17.791727 | 15.650775 | 10.112741 | 10.112741 | 7.551383 | 7.551383 | 5.268538 | 5.268538 | 3.430007 | 3.430007 | -4.29 | 15,536,332.870424 | 23.37473 | 9.889514 | 5.695363 | 187.55525 | 41.780976 | 17.54709 | 0 | 5.948339 | 11.466447 | 11.938611 | 14.383612 | 4.794537 | 4.983979 | 0 | 0 | 30.68629 | 37.808844 | 6.041841 | 24.596666 | 40.986765 | 0 | 15.284746 | 0 | 24.925325 | 41.404339 | 40.182724 | 0 | 0 | 32.14321 | 23.140975 | 0 | 0 | 70.247669 | 9.589074 | 0 | 23.199632 | 29.060005 | 0 | 0 | 0 | 202.77 | 29.446898 | 24.284676 | 0 | 30.395275 | 24.594762 | 5.687386 | 12.132734 | 19.180406 | 4.89991 | 25.918323 | 10.840195 | 0 | 0 | 54.813968 | 26.590166 | 6.499918 | -2.495994 | 5.031328 | -0.585885 | 1.025673 | 1.787492 | 0.35 | 33 | 8 | 13 | 0 | 1 | 1 | 1 | 1 | 2 | 9 | 7 | 13 | 9 | 0 | 0 | 0 | 3 | -0.2577 | 120.6423 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 2 | 4 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
145 | 11.69628 | 11.69628 | 0.302956 | -1.206678 | 0.410321 | 350.233 | 333.097 | 351.033342 | 112 | 0 | null | null | null | null | 1.5 | 2.2 | 2.75 | null | null | null | null | null | null | null | null | 2.695153 | 2.37405 | 537.280149 | 14.861443 | 10.800743 | 12.677319 | 9.489601 | 6.073009 | 7.011298 | 4.537751 | 5.376981 | 3.160649 | 3.854987 | 2.11001 | 2.660476 | -0.800519 | 32,441.553946 | 15.585727 | 6.314506 | 2.793037 | 122.77224 | 0 | 0 | 0 | 0 | 0 | 122.513075 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.056445 | 20.735553 | 0 | 14.867867 | 0 | 31.084557 | 13.654554 | 22.114099 | 0 | 0 | 15.59888 | 0 | 0 | 0 | 72.849842 | 11.281619 | 0 | 11.791353 | 10.991381 | 0 | 0 | 0 | 116.84 | 31.146682 | 15.007592 | 0 | 5.559267 | 16.831033 | 0 | 10.763943 | 7.047672 | 0 | 26.313495 | 9.84339 | 7.188336 | 2.116231 | 15.547728 | 31.688096 | 0.05371 | 0 | 0 | -2.635475 | -0.075851 | 1.700557 | 0.636364 | 20 | 4 | 8 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 4 | 9 | 4 | 0 | 1 | 1 | 2 | -3.8997 | 71.0531 | 0 | 3 | 3 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CNCC1=CN(C(=NC1=O)[SeH])C2C(C(C(O2)CO)O)O |
146 | 11.657391 | 11.657391 | 0.059901 | -1.245567 | 0.318316 | 303.34 | 286.204 | 303.088892 | 112 | 0 | 0.277615 | -0.393567 | 0.393567 | 0.277615 | 1.5 | 2.2 | 2.75 | 32.116931 | 10.12634 | 2.432594 | -2.201387 | 2.29907 | -2.33523 | 7.796406 | -0.057726 | 2.695153 | 2.37405 | 537.280149 | 14.861443 | 10.800743 | 11.69517 | 9.489601 | 6.073009 | 6.520223 | 4.537751 | 4.937751 | 3.160649 | 3.491589 | 2.11001 | 2.372377 | -0.97 | 32,441.553946 | 15.419431 | 6.204845 | 2.73093 | 119.992132 | 25.373234 | 18.311899 | 11.384338 | 0 | 5.559267 | 0 | 9.361637 | 0 | 4.983979 | 12.628789 | 0 | 7.047672 | 18.305051 | 6.606882 | 20.056445 | 12.628789 | 0 | 14.867867 | 0 | 36.240993 | 13.654554 | 22.114099 | 0 | 0 | 10.876055 | 0 | 0 | 12.628789 | 56.837113 | 11.281619 | 0 | 11.791353 | 16.147817 | 0 | 0 | 0 | 116.84 | 36.705949 | 15.007592 | 0 | 5.156436 | 12.108208 | 0 | 10.763943 | 7.047672 | 0 | 22.929556 | 9.84339 | 6.738466 | 4.083336 | 15.400814 | 31.666117 | -0.045943 | 0 | 0 | -2.849904 | -0.122698 | 1.685366 | 0.636364 | 20 | 4 | 8 | 0 | 1 | 1 | 0 | 1 | 1 | 9 | 5 | 9 | 4 | 0 | 1 | 1 | 2 | -2.1371 | 71.5221 | 0 | 3 | 3 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CNCC1=CN(C(=NC1=O)S)C2C(C(C(O2)CO)O)O |
147 | 10.147557 | 10.147557 | 0.266156 | -1.040982 | 0.686212 | 297.34 | 282.22 | 297.08956 | 108 | 0 | 0.167138 | -0.387483 | 0.387483 | 0.167138 | 1.35 | 2.15 | 2.9 | 32.166364 | 10.13635 | 2.434419 | -2.158776 | 2.323501 | -2.320814 | 7.981534 | -0.028839 | 2.968928 | 1.973314 | 621.124446 | 14.275656 | 10.748337 | 11.564833 | 9.630229 | 6.067071 | 7.460918 | 4.584587 | 5.495271 | 3.329371 | 3.991238 | 2.317198 | 2.921476 | -1.42 | 56,629.33636 | 13.557909 | 5.167886 | 2.025067 | 118.539978 | 20.683585 | 24.051954 | 17.692941 | 0 | 0 | 0 | 4.5671 | 14.951936 | 11.761885 | 0 | 0 | 6.255769 | 5.752854 | 12.431286 | 14.949918 | 28.743626 | 0 | 19.519035 | 0 | 24.5398 | 17.74229 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 11.761885 | 60.052612 | 4.736863 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 119.31 | 24.5398 | 10.213055 | 0 | 5.817863 | 16.916732 | 0 | 12.65464 | 16.328985 | 6.255769 | 14.951936 | 10.47053 | 7.290648 | 1.543414 | 12.097208 | 20.152508 | 6.643168 | 0.86187 | 0 | 1.57785 | 0 | 0 | 0.545455 | 20 | 4 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 9 | 3 | 9 | 3 | 0 | 1 | 1 | 3 | -0.6093 | 74.041 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
148 | 10.298969 | 10.298969 | 0.531543 | -4.597737 | 0.334084 | 229.125 | 217.029 | 229.035138 | 84 | 0 | 0.469171 | -0.387443 | 0.469171 | 0.387443 | 1.357143 | 1.928571 | 2.285714 | 31.204461 | 10.135858 | 2.411276 | -2.139543 | 2.363544 | -2.366843 | 7.45829 | -0.019691 | 2.282788 | 2.438707 | 242.234653 | 10.930721 | 7.054671 | 7.949098 | 6.310349 | 3.783207 | 5.313504 | 2.906678 | 4.146031 | 1.806335 | 2.291755 | 1.085519 | 1.426634 | -0.05 | 974.750331 | 12.021685 | 4.213447 | 2.973905 | 79.486715 | 30.470408 | 24.5398 | 0 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 33.825536 | 7.822697 | 0 | 0 | 5.733667 | 24.5398 | 6.606882 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.822697 | 51.14656 | 13.825658 | 0 | 0 | 0 | 0 | 0 | 0 | 142.47 | 38.969379 | 9.671576 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 25.363881 | 19.184941 | 0 | 16.707989 | 18.353201 | 5.216558 | 0 | 0 | -4.694521 | -0.531543 | -4.597737 | 1 | 14 | 6 | 8 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 5 | 9 | 3 | 0 | 1 | 1 | 1 | -2.4989 | 42.8581 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(O1)N)O)O)OP(=O)(O)O |
149 | 11.272936 | 11.272936 | 0.302618 | -4.735461 | 0.204737 | 314.187 | 299.067 | 314.051517 | 116 | 0 | 0.469171 | -0.38742 | 0.469171 | 0.38742 | 1.35 | 2 | 2.55 | 31.204462 | 10.12891 | 2.436844 | -2.157288 | 2.365104 | -2.460677 | 7.458297 | -0.127453 | 2.610181 | 2.49011 | 399.408786 | 15.336499 | 10.078274 | 10.972702 | 9.242201 | 5.424158 | 6.954454 | 3.928929 | 5.168282 | 2.418591 | 2.904012 | 1.520212 | 1.861328 | -1.07 | 18,326.083345 | 16.982826 | 7.086332 | 5.133241 | 112.664419 | 35.370318 | 18.311899 | 6.227901 | 12.317275 | 0 | 7.822697 | 14.112822 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 13.151638 | 43.414611 | 20.139972 | 0 | 10.633577 | 0 | 24.5398 | 13.151638 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 7.822697 | 70.008592 | 23.414733 | 0 | 0 | 0 | 0 | 0 | 0 | 174.65 | 44.876559 | 24.367177 | 0 | 6.544756 | 6.410095 | 0 | 0 | 0 | 0 | 15.157324 | 14.523686 | 19.680152 | 0 | 38.298367 | 23.448111 | 0 | -0.676013 | 0 | -5.193021 | -1.016581 | -4.735461 | 0.75 | 20 | 6 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 12 | 7 | 0 | 1 | 1 | 1 | -3.5954 | 60.8801 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O |
150 | 10.979186 | 10.979186 | 0.32706 | -4.697572 | 0.281803 | 286.177 | 271.057 | 286.056602 | 106 | 0 | 0.469171 | -0.38742 | 0.469171 | 0.38742 | 1.388889 | 2 | 2.5 | 31.204462 | 10.129043 | 2.436042 | -2.152002 | 2.365051 | -2.4539 | 7.458295 | -0.125702 | 2.532809 | 2.529817 | 346.337177 | 13.922285 | 9.170026 | 10.064453 | 8.242201 | 4.954475 | 6.484772 | 3.634301 | 4.873654 | 2.258034 | 2.743454 | 1.393742 | 1.734858 | -0.58 | 6,896.83951 | 15.477405 | 6.04214 | 4.264617 | 101.927984 | 35.787197 | 18.311899 | 6.227901 | 5.90718 | 0 | 7.822697 | 9.318284 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 13.151638 | 38.620074 | 13.729877 | 0 | 5.316789 | 5.733667 | 24.5398 | 13.151638 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 7.822697 | 63.598496 | 18.620196 | 0 | 0 | 0 | 0 | 0 | 0 | 171.57 | 44.876559 | 19.57264 | 0 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 9.840536 | 20.257354 | 19.610848 | 0 | 27.944104 | 21.23145 | 5.041245 | -0.608513 | 0 | -5.261467 | -0.95454 | -4.697572 | 0.857143 | 18 | 7 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 11 | 5 | 0 | 1 | 1 | 1 | -3.3827 | 55.8678 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O |
151 | 10.577791 | 10.577791 | 0.215562 | -4.670315 | 0.403199 | 295.188 | 281.076 | 295.056936 | 108 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.473684 | 2.157895 | 2.684211 | 31.204462 | 10.128633 | 2.443882 | -2.167091 | 2.381392 | -2.332574 | 7.458295 | -0.051031 | 2.827767 | 2.065346 | 488.442041 | 14.206742 | 9.603799 | 10.498226 | 8.793512 | 5.283627 | 6.813923 | 4.058402 | 5.297755 | 2.714363 | 3.199783 | 1.794711 | 2.135827 | -1 | 17,769.687368 | 14.409972 | 5.174792 | 3.122449 | 107.182589 | 30.470408 | 24.129762 | 6.227901 | 0 | 0 | 7.822697 | 9.090847 | 9.549027 | 0 | 0 | 0 | 0 | 0 | 19.131046 | 33.825536 | 13.64056 | 0 | 9.551078 | 0 | 24.5398 | 12.340549 | 12.524164 | 0 | 0 | 5.733667 | 5.817863 | 0 | 7.822697 | 54.469737 | 13.825658 | 0 | 6.227901 | 12.524164 | 0 | 0 | 0 | 160.29 | 38.969379 | 14.778103 | 0 | 5.817863 | 0 | 0 | 17.091263 | 0 | 0 | 9.507726 | 20.257354 | 21.398331 | 0 | 20.90177 | 19.556689 | 5.588658 | 0.215562 | 0 | -2.123241 | -0.561898 | -4.670315 | 0.625 | 19 | 6 | 10 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 5 | 11 | 4 | 0 | 1 | 1 | 2 | -1.8062 | 60.5591 | 0 | 2 | 2 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(N(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O)N |
152 | 10.53735 | 10.53735 | 0.051013 | -4.708628 | 0.120826 | 313.203 | 297.075 | 313.067501 | 116 | 0 | 0.469171 | -0.387418 | 0.469171 | 0.387418 | 1.45 | 2.1 | 2.65 | 31.204462 | 10.132299 | 2.431973 | -2.138593 | 2.367418 | -2.350268 | 7.458297 | -0.108826 | 2.610181 | 2.594489 | 412.526165 | 15.336499 | 10.19459 | 11.089017 | 9.242201 | 5.451839 | 6.982136 | 3.951815 | 5.191167 | 2.403758 | 2.889179 | 1.499221 | 1.840337 | -1.07 | 18,326.083345 | 16.982826 | 7.086332 | 5.133241 | 113.188248 | 35.787197 | 24.147519 | 6.227901 | 6.410095 | 0 | 7.822697 | 9.318284 | 9.557453 | 0 | 0 | 0 | 0 | 0 | 13.151638 | 38.620074 | 20.068412 | 0 | 5.316789 | 10.726072 | 24.5398 | 13.151638 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 7.822697 | 69.937032 | 18.620196 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 183.93 | 38.969379 | 19.57264 | 0 | 12.380376 | 6.410095 | 0 | 0 | 0 | 0 | 14.83294 | 20.257354 | 19.79977 | 0 | 30.870054 | 21.518841 | 5.436019 | -0.051013 | 0 | -4.861909 | -0.697579 | -4.708628 | 0.75 | 20 | 7 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 12 | 7 | 0 | 1 | 1 | 1 | -3.3544 | 64.3598 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(O1)N=C(CNC=O)N)O)O)OP(=O)(O)O |
153 | 10.400993 | 10.400993 | 0.087963 | -1.211806 | 0.481895 | 170.128 | 164.08 | 170.04399 | 64 | 0 | 0.355741 | -0.476465 | 0.476465 | 0.355741 | 1.666667 | 2.333333 | 2.833333 | 16.366697 | 10.424622 | 2.12636 | -1.960348 | 2.072336 | -2.205919 | 5.962037 | 0.069211 | 2.333796 | 2.913034 | 318.248163 | 9.137828 | 5.865624 | 5.865624 | 5.609061 | 2.941011 | 2.941011 | 1.920547 | 1.920547 | 1.094807 | 1.094807 | 0.66878 | 0.66878 | -2.05 | 536.772968 | 8.050503 | 2.906758 | 1.509438 | 66.597127 | 15.824173 | 0 | 11.511791 | 0 | 0 | 12.00042 | 5.316789 | 14.573053 | 0 | 0 | 0 | 0 | 0 | 6.32732 | 14.695602 | 17.818283 | 0 | 9.967957 | 5.733667 | 0 | 5.316789 | 12.021248 | 0 | 0 | 11.050456 | 10.6124 | 0 | 0 | 27.074904 | 0 | 0 | 10.488465 | 6.32732 | 0 | 0 | 0 | 121.1 | 12.00042 | 9.589074 | 0 | 11.511791 | 0 | 6.32732 | 0 | 0 | 0 | 15.284746 | 10.840195 | 0 | 0 | 26.56566 | 10.554436 | 4.555644 | -1.299769 | -0.856852 | 1.147546 | 0 | 0 | 0 | 12 | 5 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 4 | 7 | 2 | 0 | 0 | 0 | 1 | -0.4015 | 38.7531 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | C1=NC(=C(N1)C(=O)O)NC(=O)N |
154 | 4.034537 | 4.034537 | 0.903935 | 0.903935 | 0.538744 | 136.158 | 128.094 | 136.074896 | 52 | 0 | 0.15242 | -0.379037 | 0.379037 | 0.15242 | 1.3 | 2.2 | 3.1 | 15.108858 | 10.361922 | 2.055779 | -2.163951 | 2.173407 | -2.208553 | 5.639716 | 0.998763 | 2.050414 | 2.414292 | 209.944355 | 6.811555 | 5.463341 | 5.463341 | 4.966326 | 3.243985 | 3.243985 | 2.138575 | 2.138575 | 1.445152 | 1.445152 | 0.977928 | 0.977928 | -1.32 | 348.570462 | 5.463758 | 2.131452 | 0.774606 | 58.694477 | 10.633577 | 6.32732 | 5.817863 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 0 | 13.089513 | 11.88423 | 0 | 11.505249 | 0 | 9.967957 | 0 | 0 | 23.72309 | 12.524164 | 0 | 0 | 10.633577 | 11.505249 | 0 | 0 | 23.05747 | 0 | 0 | 0 | 12.524164 | 0 | 0 | 0 | 49.84 | 0 | 0 | 0 | 0 | 0 | 24.594762 | 0 | 12.524164 | 0 | 20.601534 | 0 | 0 | 0 | 7.918935 | 6.324074 | 0.994213 | 0.903935 | 0 | 3.312824 | 1.879352 | 0 | 0.333333 | 10 | 2 | 4 | 0 | 1 | 1 | 0 | 1 | 1 | 4 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | 0.314 | 39.0114 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CNC2=NC=NC=C2N1 |
155 | 10.516241 | 10.516241 | 1.037137 | -2.258796 | 0.309274 | 194.139 | 184.059 | 194.042653 | 76 | 0 | 0.334891 | -0.479251 | 0.479251 | 0.334891 | 1.076923 | 1.538462 | 1.846154 | 16.420069 | 10.050695 | 2.331573 | -2.174839 | 2.0112 | -2.46193 | 5.852679 | -0.160787 | 2.122578 | 4.32321 | 201.159448 | 10.593858 | 6.491722 | 6.491722 | 5.91279 | 3.32025 | 3.32025 | 2.342932 | 2.342932 | 1.385725 | 1.385725 | 0.602736 | 0.602736 | -1.02 | 507.296251 | 11.98 | 4.873487 | 3.070999 | 72.858175 | 25.532637 | 18.814815 | 11.887211 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 35.121711 | 11.75255 | 0 | 0 | 0 | 18.311899 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 62.203968 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 135.29 | 36.671331 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 20.577445 | 42.720026 | 0 | -2.925843 | 0 | -6.501157 | -1.037137 | 0 | 0.666667 | 13 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 5 | 7 | 5 | 0 | 0 | 0 | 0 | -3.2849 | 37.749 | 1 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(=O)C(C(C(C(=O)O)O)O)O)O |
156 | 12.091903 | 12.091903 | 0.053527 | -0.800751 | 0.370103 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.28 | 2.04 | 2.72 | 16.365285 | 9.897824 | 2.386092 | -2.163384 | 2.33045 | -2.184129 | 5.844158 | -0.136657 | 2.817703 | 2.477208 | 468.706971 | 18.65649 | 15.140901 | 15.140901 | 11.951596 | 9.392383 | 9.392383 | 6.862732 | 6.862732 | 4.709842 | 4.709842 | 3.215436 | 3.215436 | -1.46 | 271,685.710636 | 21.582481 | 11.984622 | 8.453347 | 149.993859 | 15.319582 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 50.490282 | 25.683286 | 24.677455 | 12.207933 | 24.908657 | 11.75255 | 0 | 0 | 11.835812 | 76.919065 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 39.280065 | 9.589074 | 11.835812 | 64.711132 | 24.30408 | 0 | 0 | 0 | 94.83 | 18.177238 | 19.802129 | 0 | 30.4607 | 25.683286 | 19.262465 | 0 | 12.15204 | 12.15204 | 6.923737 | 5.106527 | 0 | 0 | 22.540396 | 28.681361 | 0 | -1.259437 | 0 | 12.090751 | 2.113596 | 0 | 0.7 | 25 | 3 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 3 | 5 | 12 | 1 | 0 | 1 | 1 | 3.2511 | 97.1434 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O |
157 | 10.536154 | 10.536154 | 0.023838 | -0.769974 | 0.414211 | 352.471 | 320.215 | 352.224974 | 142 | 0 | 0.302851 | -0.494673 | 0.494673 | 0.302851 | 1.36 | 2.16 | 2.88 | 16.500552 | 9.902366 | 2.464334 | -2.155993 | 2.451368 | -2.175699 | 5.660694 | -0.136612 | 3.061748 | 1.825587 | 484.478185 | 18.23384 | 15.140901 | 15.140901 | 12.007239 | 9.628085 | 9.628085 | 7.309116 | 7.309116 | 5.255365 | 5.255365 | 3.856048 | 3.856048 | -1.33 | 411,006.021782 | 19.987708 | 9.974039 | 6.154717 | 149.940051 | 20.056445 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 38.338242 | 25.338485 | 31.098277 | 17.967098 | 24.850982 | 5.969305 | 0 | 0 | 11.835812 | 83.023031 | 0 | 23.987225 | 0 | 0 | 0 | 0 | 0 | 0 | 39.600787 | 9.5314 | 11.835812 | 64.711132 | 23.987225 | 0 | 0 | 0 | 86.99 | 18.177238 | 15.007592 | 0 | 24.3606 | 19.262465 | 37.863273 | 0 | 0 | 18.22806 | 6.923737 | 9.84339 | 5.936615 | 0 | 10.536154 | 28.994371 | 0 | 0.428862 | 0 | 11.961027 | 2.142972 | 0 | 0.75 | 25 | 3 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 3 | 5 | 10 | 1 | 1 | 2 | 2 | 3.4085 | 95.9524 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O |
158 | 10.460091 | 10.460091 | 0.064986 | -0.786636 | 0.318917 | 354.487 | 320.215 | 354.240624 | 144 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.16 | 1.92 | 2.6 | 16.365348 | 9.891979 | 2.388479 | -2.193154 | 2.359979 | -2.200608 | 5.660612 | -0.136607 | 2.817703 | 2.462441 | 431.80245 | 18.65649 | 15.257216 | 15.257216 | 11.951596 | 9.545811 | 9.545811 | 7.052706 | 7.052706 | 4.911169 | 4.911169 | 3.40501 | 3.40501 | -1.17 | 271,685.710636 | 21.871964 | 12.226633 | 8.655267 | 150.626571 | 20.42611 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 50.490282 | 31.601193 | 18.759549 | 18.311899 | 25.220647 | 5.969305 | 0 | 0 | 11.835812 | 83.023031 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 44.707314 | 4.794537 | 11.835812 | 64.711132 | 24.30408 | 0 | 0 | 0 | 97.99 | 24.281204 | 20.114119 | 0 | 18.256634 | 25.683286 | 25.683286 | 0 | 6.07602 | 18.22806 | 6.923737 | 5.106527 | 0 | 0 | 10.460091 | 38.952058 | 0 | -1.004867 | 0 | 12.302756 | 2.123296 | 0 | 0.75 | 25 | 4 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 4 | 5 | 12 | 1 | 0 | 1 | 1 | 3.0429 | 98.1432 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O |
159 | 11.87408 | 11.87408 | 0.1352 | -5.720175 | 0.138178 | 497.187 | 479.043 | 497.011396 | 172 | 0 | 0.489543 | -0.387572 | 0.489543 | 0.387572 | 1.1 | 1.733333 | 2.333333 | 31.29809 | 10.044331 | 2.417734 | -2.321869 | 2.657995 | -2.601219 | 7.661527 | -0.121573 | 2.551217 | 1.972601 | 887.47124 | 22.905413 | 14.578052 | 17.261334 | 13.584736 | 7.670124 | 12.191311 | 5.793542 | 10.213512 | 3.424588 | 7.227208 | 2.2842 | 5.319891 | -1.1 | 1,293,502.837247 | 25.163084 | 9.178318 | 7.246874 | 166.793778 | 35.520369 | 18.373708 | 12.001395 | 0 | 5.90718 | 23.468091 | 24.944266 | 18.68755 | 8.621263 | 0 | 0 | 0 | 6.544756 | 12.318567 | 61.421393 | 41.046511 | 0 | 10.633577 | 15.718477 | 24.415549 | 13.151638 | 0 | 0 | 0 | 16.367245 | 0 | 0 | 23.468091 | 84.932308 | 31.634692 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 292.15 | 60.397702 | 33.596148 | 0 | 18.215996 | 0 | 0 | 0 | 0 | 0 | 33.763397 | 20.413902 | 44.580777 | 0 | 54.931352 | 24.982963 | 5.255672 | -0.767466 | -1.110033 | -4.559411 | -1.311534 | -16.752321 | 0.666667 | 30 | 10 | 18 | 0 | 2 | 2 | 0 | 0 | 0 | 13 | 9 | 21 | 9 | 0 | 0 | 0 | 2 | -3.7651 | 94.6091 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=NC2C(N1)N=C(NC2=O)N)C(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
160 | 11.369907 | 11.369907 | 0.154074 | -0.953472 | 0.575102 | 216.262 | 204.166 | 216.056863 | 78 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.642857 | 2.214286 | 2.714286 | 32.166906 | 9.964549 | 2.621403 | -2.409395 | 2.495406 | -2.682418 | 8.013105 | -0.158553 | 2.335056 | 2.31655 | 317.708253 | 10.671208 | 7.928573 | 8.74507 | 6.359878 | 4.344378 | 5.224031 | 4.123929 | 5.894814 | 2.716089 | 4.308672 | 2.0416 | 3.609482 | -0.75 | 1,179.203452 | 9.791705 | 2.636439 | 1.007579 | 85.622296 | 15.740105 | 17.457554 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 11.761885 | 0 | 13.847474 | 4.747022 | 0 | 14.695602 | 23.63837 | 0 | 4.89991 | 5.733667 | 36.052051 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 44.087499 | 9.589074 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 83.63 | 22.800009 | 9.589074 | 0 | 11.281053 | 0 | 0 | 16.661795 | 0 | 13.847474 | 0 | 10.840195 | -0.458056 | 1.465139 | 23.767729 | 8.872877 | 5.585691 | -1.203032 | -1.269977 | 0 | 3.656296 | 0 | 0.75 | 14 | 3 | 5 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 2 | 6 | 1 | 0 | 2 | 2 | 2 | -0.5394 | 51.7032 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C |
161 | 12.673182 | 12.673182 | 0.02261 | -5.583782 | 0.045138 | 909.695 | 863.327 | 909.178203 | 328 | 0 | 0.480708 | -0.48123 | 0.48123 | 0.480708 | 0.982759 | 1.655172 | 2.327586 | 32.166581 | 9.868617 | 2.500391 | -2.295615 | 2.609079 | -2.461773 | 8.13171 | -0.137473 | 3.673942 | 1.43864 | 1,900.321402 | 43.476116 | 30.965195 | 34.464973 | 26.91094 | 17.175367 | 22.682152 | 13.244186 | 18.632242 | 8.036374 | 12.070434 | 5.089559 | 8.639047 | -2.97 | 923,928,022,793.2042 | 49.392693 | 21.518376 | 15.896731 | 333.563989 | 55.997336 | 36.259886 | 22.808218 | 11.814359 | 0 | 29.437397 | 37.31649 | 28.64708 | 4.310631 | 0 | 32.030181 | 12.841643 | 43.519822 | 19.541084 | 90.385258 | 75.110659 | 0 | 30.152612 | 5.41499 | 83.016171 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 133.783201 | 55.492029 | 5.41499 | 58.600305 | 12.65464 | 0 | 11.163878 | 0 | 400.93 | 90.524277 | 62.659995 | 0 | 54.448995 | 25.015318 | 28.983625 | 13.847474 | 0 | 0 | 34.419891 | 24.624552 | 62.048838 | 1.018232 | 97.963807 | 34.834312 | 4.221786 | -2.123851 | 0 | -5.053944 | 0.354735 | -16.430582 | 0.678571 | 58 | 11 | 26 | 0 | 1 | 1 | 0 | 2 | 2 | 20 | 10 | 30 | 25 | 0 | 1 | 1 | 3 | -0.3002 | 197.8189 | 1 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O |
162 | 10.612306 | 10.612306 | 0.030231 | -1.149317 | 0.314657 | 171.156 | 162.084 | 171.064391 | 66 | 0 | 0.322615 | -0.480086 | 0.480086 | 0.322615 | 1.666667 | 2.25 | 2.666667 | 16.367581 | 10.118286 | 2.130635 | -2.00844 | 1.9359 | -2.301494 | 6.246642 | -0.138257 | 2.002461 | 3.754635 | 232.192809 | 9.560478 | 6.304402 | 6.304402 | 5.574586 | 3.262539 | 3.262539 | 2.194288 | 2.194288 | 1.220666 | 1.220666 | 0.550181 | 0.550181 | -1.52 | 332.408555 | 10.48 | 5.172688 | 4.319928 | 68.603397 | 16.371324 | 6.041841 | 0 | 5.783245 | 0 | 12.183906 | 9.589074 | 0 | 4.789866 | 0 | 0 | 6.420822 | 6.420822 | 0 | 19.485468 | 17.967151 | 0 | 0 | 5.733667 | 18.883484 | 0 | 5.531129 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 33.905385 | 9.589074 | 0 | 12.841643 | 0 | 0 | 5.531129 | 0 | 116.79 | 17.794391 | 9.589074 | 0 | 12.841643 | 6.214601 | 0 | 0 | 0 | 0 | 4.789866 | 16.371324 | 0 | 0 | 23.258287 | 8.305461 | 13.014296 | -1.599132 | -1.040701 | 0.728456 | 0 | 0 | 0.5 | 12 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 5 | 0 | 0 | 0 | 0 | -0.9518 | 39.5356 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=O)C=[N+]=[N-])C(C(=O)O)N |
163 | 10.170767 | 10.170767 | 0.08088 | -1.12154 | 0.420187 | 172.164 | 162.084 | 172.071668 | 66 | 0 | 0.386818 | -0.505398 | 0.505398 | 0.386818 | 1.666667 | 2.25 | 2.666667 | 16.367647 | 10.13975 | 2.120165 | -2.020658 | 2.028428 | -2.293518 | 5.724866 | -0.138185 | 2.002461 | 3.775688 | 230.683034 | 9.560478 | 6.343367 | 6.343367 | 5.574586 | 3.282022 | 3.282022 | 2.219313 | 2.219313 | 1.235437 | 1.235437 | 0.558055 | 0.558055 | -1.61 | 332.408555 | 10.39 | 5.094975 | 4.244434 | 68.92449 | 15.946722 | 6.041841 | 10.735137 | 5.392851 | 0 | 12.16926 | 4.794537 | 0 | 0 | 0 | 0 | 6.420822 | 6.420822 | 0 | 15.007592 | 5.969305 | 5.392851 | 0 | 5.733667 | 18.883484 | 0 | 16.935092 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.224201 | 4.794537 | 5.392851 | 12.841643 | 11.95912 | 0 | 4.975972 | 0 | 111.7 | 12.011146 | 4.794537 | 0 | 18.600808 | 0 | 6.199955 | 0 | 0 | 0 | 4.975972 | 21.339574 | 0 | 0 | 12.728889 | 25.116709 | 5.129945 | -1.321354 | -1.000701 | 1.013178 | 0 | 0 | 0.5 | 12 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 6 | 4 | 0 | 0 | 0 | 0 | 0.43098 | 40.641 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=C[N+]#N)O)C(C(=O)O)N |
164 | 11.606274 | 11.606274 | 0.043421 | -0.699977 | 0.376903 | 239.235 | 226.131 | 239.101839 | 92 | 0 | 0.246939 | -0.369571 | 0.369571 | 0.246939 | 1.470588 | 2.176471 | 2.823529 | 16.174796 | 10.020167 | 2.397719 | -2.362673 | 2.07953 | -2.700384 | 6.379405 | -0.137241 | 2.269984 | 2.119906 | 418.854388 | 12.576986 | 9.188466 | 9.188466 | 7.986071 | 5.171364 | 5.171364 | 3.974037 | 3.974037 | 2.702986 | 2.702986 | 1.862357 | 1.862357 | -1.8 | 6,417.244855 | 11.678586 | 4.224793 | 2.171195 | 97.016492 | 5.733667 | 12.207616 | 11.7428 | 11.690425 | 0 | 0 | 30.333977 | 4.992405 | 0 | 0 | 0 | 0 | 13.468494 | 6.041841 | 14.383612 | 23.433224 | 0 | 15.950366 | 10.726072 | 25.173194 | 6.544756 | 0 | 0 | 0 | 21.684033 | 0 | 0 | 0 | 48.227438 | 14.383612 | 0 | 6.923737 | 4.992405 | 0 | 0 | 0 | 125.68 | 29.815947 | 14.383612 | 0 | 18.411491 | 0 | 0 | 6.923737 | 0 | 0 | 20.942771 | 5.733667 | 0 | 0 | 38.062519 | 8.060355 | 5.404039 | -1.410922 | -1.390394 | -0.500224 | 1.441294 | 0 | 0.555556 | 17 | 5 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 7 | 4 | 8 | 2 | 0 | 1 | 1 | 2 | -3.1549 | 57.9555 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C(=O)C1CNC2C(N1)C(=O)NC(=N2)N |
165 | 4.174259 | 4.174259 | 0.72338 | 0.72338 | 0.443909 | 134.142 | 128.094 | 134.059246 | 50 | 0 | 0.175765 | -0.277877 | 0.277877 | 0.175765 | 1.2 | 2.1 | 3 | 14.951142 | 10.487927 | 1.926788 | -1.944249 | 1.724744 | -2.324779 | 4.818482 | 0.820408 | 2.050414 | 2.843098 | 308.010603 | 6.811555 | 5.357768 | 5.357768 | 4.966326 | 3.116548 | 3.116548 | 1.995029 | 1.995029 | 1.316325 | 1.316325 | 0.875538 | 0.875538 | -1.32 | 348.570462 | 5.463758 | 2.131452 | 0.774606 | 57.385397 | 0 | 11.684551 | 5.487707 | 0 | 0 | 0 | 9.984809 | 9.967957 | 0 | 0 | 0 | 0 | 0 | 19.286356 | 0 | 0 | 0 | 9.967957 | 9.984809 | 0 | 13.089513 | 23.369101 | 0 | 0 | 10.844937 | 0 | 0 | 0 | 23.05747 | 0 | 0 | 0 | 22.508973 | 0 | 0 | 0 | 50.5 | 0 | 0 | 0 | 0 | 0 | 23.93445 | 6.32732 | 6.196844 | 0 | 19.952767 | 0 | 0 | 0 | 16.103287 | 0.813657 | 0.72338 | 0 | 0 | 3.174769 | 1.518241 | 0 | 0.333333 | 10 | 0 | 4 | 0 | 1 | 1 | 0 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | -1.2706 | 34.078 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN=C2C(=N1)C=NC=N2 |
166 | 10.779596 | 10.779596 | 0.759676 | -4.91815 | 0.181865 | 422.276 | 399.092 | 422.082542 | 160 | 0 | 0.469171 | -0.393566 | 0.469171 | 0.393566 | 0.814815 | 1.444444 | 2 | 31.204462 | 9.968708 | 2.500083 | -2.449051 | 2.369941 | -2.640481 | 7.4583 | -0.354454 | 2.596486 | 2.112126 | 526.227144 | 20.516143 | 13.701094 | 14.595521 | 12.457415 | 7.816621 | 9.346918 | 6.130601 | 7.369954 | 4.206004 | 4.691425 | 2.727093 | 3.068208 | -0.29 | 509,531.778121 | 22.993495 | 9.023337 | 5.405254 | 151.893847 | 59.743104 | 48.831731 | 12.580053 | 0 | 0 | 7.822697 | 4.523747 | 4.565048 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 68.831899 | 7.822697 | 0 | 0 | 0 | 61.411785 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 120.158063 | 23.299384 | 0 | 0 | 0 | 0 | 0 | 0 | 236.06 | 82.448246 | 40.31074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.523747 | 23.997412 | 30.250505 | 0 | 17.428993 | 68.14187 | 0 | 0 | 0 | -17.133198 | -1.631132 | -4.91815 | 1 | 27 | 9 | 14 | 0 | 2 | 2 | 0 | 0 | 0 | 12 | 9 | 15 | 6 | 0 | 2 | 2 | 2 | -5.2802 | 79.5297 | 0 | 7 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O |
167 | 10.349837 | 10.349837 | 0.077793 | -0.842061 | 0.252797 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.916667 | 1.583333 | 2.208333 | 16.3653 | 10.126759 | 2.007654 | -2.0181 | 2.031988 | -2.032086 | 5.66047 | -0.136702 | 2.533028 | 3.80966 | 421.354786 | 18.045759 | 14.680246 | 14.680246 | 11.557749 | 8.804449 | 8.804449 | 5.778252 | 5.778252 | 3.408972 | 3.408972 | 2.016025 | 2.016025 | -1.65 | 129,546.639312 | 22.35 | 16.216344 | 16.715932 | 145.458962 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 68.373541 | 32.104108 | 6.420822 | 12.207933 | 20.114119 | 5.969305 | 0 | 0 | 0 | 70.498243 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 0 | 58.29031 | 48.608161 | 0 | 0 | 0 | 77.76 | 18.177238 | 15.007592 | 0 | 6.420822 | 19.262465 | 6.420822 | 19.262465 | 36.456121 | 6.07602 | 12.999757 | 5.106527 | 0 | 0 | 10.349837 | 27.866347 | 0 | -0.842061 | 0 | 19.777515 | 2.181695 | 0 | 0.55 | 24 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 14 | 0 | 0 | 0 | 0 | 4.1583 | 98.8194 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O |
168 | 11.771584 | 11.771584 | 0.038468 | -0.972212 | 0.556895 | 314.305 | 300.193 | 314.112738 | 118 | 0 | 0.335181 | -0.477639 | 0.477639 | 0.335181 | 1.347826 | 2.086957 | 2.782609 | 16.365587 | 10.174346 | 2.157199 | -2.17243 | 2.210161 | -2.277799 | 5.968804 | 0.069667 | 2.531471 | 1.724284 | 840.581376 | 16.396977 | 11.959102 | 11.959102 | 11.024877 | 6.800538 | 6.800538 | 4.918444 | 4.918444 | 3.282006 | 3.282006 | 2.14098 | 2.14098 | -3.36 | 176,909.336347 | 14.571987 | 5.793888 | 3.124965 | 129.833946 | 26.457751 | 5.817863 | 5.687386 | 5.948339 | 0 | 11.528572 | 4.794537 | 9.786942 | 4.983979 | 0 | 0 | 24.265468 | 5.687386 | 24.364649 | 9.901065 | 34.821965 | 0 | 9.967957 | 4.992405 | 0 | 29.456757 | 40.182724 | 0 | 0 | 21.926512 | 23.140975 | 0 | 0 | 39.844988 | 0 | 0 | 10.357989 | 34.05241 | 0 | 0 | 0 | 145.49 | 11.528572 | 9.589074 | 0 | 17.199177 | 18.907376 | 11.399071 | 12.132734 | 12.132734 | 0 | 25.593939 | 10.840195 | 0 | 0 | 33.210757 | 15.004495 | 6.875547 | -0.478132 | 6.36424 | 0 | 0.856426 | 0 | 0.142857 | 23 | 6 | 9 | 0 | 1 | 1 | 1 | 1 | 2 | 7 | 5 | 9 | 4 | 0 | 0 | 0 | 3 | 0.6604 | 86.7458 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)O |
169 | 11.353704 | 11.353704 | 0.099927 | -0.35375 | 0.462741 | 179.183 | 170.111 | 179.08071 | 68 | 0 | 0.283768 | -0.36925 | 0.36925 | 0.283768 | 1.538462 | 2.307692 | 3 | 16.138351 | 10.232075 | 2.070908 | -1.935443 | 2.103806 | -2.118713 | 5.788038 | 1.078863 | 2.466195 | 2.90409 | 497.042478 | 9.422285 | 6.794619 | 6.794619 | 6.219545 | 3.779165 | 3.779165 | 2.695234 | 2.695234 | 1.870697 | 1.870697 | 1.289357 | 1.289357 | -1.82 | 1,314.481777 | 7.809852 | 2.595646 | 1.074343 | 72.96777 | 21.435292 | 5.647177 | 0 | 5.948339 | 5.559267 | 0 | 4.794537 | 0 | 4.983979 | 0 | 0 | 5.563451 | 12.7416 | 5.386224 | 0 | 16.981741 | 0 | 14.951936 | 5.733667 | 6.544756 | 5.733667 | 22.114099 | 0 | 0 | 17.026602 | 5.948339 | 0 | 0 | 14.951936 | 6.544756 | 0 | 5.563451 | 10.991381 | 0 | 11.033401 | 0 | 113.58 | 0 | 4.794537 | 0 | 11.507606 | 17.578158 | 5.563451 | 0 | 6.196844 | 0 | 14.951936 | 11.467335 | 0 | 0 | 20.53338 | 0.483056 | 11.746371 | 0.099927 | 0 | 1.670324 | 0.300276 | 0 | 0.142857 | 13 | 6 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 6 | 1 | 0 | 0 | 0 | 2 | -0.7079 | 49.0182 | 0 | 0 | 0 | 1 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C2=C(N1)NC(=NC2=O)N)CN |
170 | 10.18914 | 10.18914 | 0.105851 | -0.105851 | 0.526628 | 384.648 | 340.296 | 384.339216 | 158 | 0 | 0.057752 | -0.392796 | 0.392796 | 0.057752 | 0.964286 | 1.75 | 2.5 | 16.265943 | 9.496672 | 2.563252 | -2.548476 | 2.656391 | -2.46117 | 5.384026 | 0.032253 | 2.989782 | 1.52793 | 642.647727 | 20.104084 | 19.137084 | 19.137084 | 13.253691 | 12.346041 | 12.346041 | 11.808205 | 11.808205 | 9.745769 | 9.745769 | 8.007803 | 8.007803 | -0.56 | 2,160,246.041455 | 20.702258 | 7.603373 | 3.341061 | 173.619449 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 77.1794 | 85.365263 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 40.419511 | 104.930869 | 0 | 23.298249 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 40.419511 | 98.826902 | 23.298249 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 10.829981 | 42.431173 | 51.366573 | 11.146209 | 0 | 46.770726 | 0 | 0 | 0 | 0 | 10.18914 | 4.189468 | 4.189733 | 0 | 17.813211 | 12.451781 | 0 | 0.851852 | 28 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 5 | 3 | 0 | 3 | 4 | 7.3088 | 119.0288 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C |
171 | 10.998526 | 10.998526 | 0.051227 | -0.779149 | 0.581045 | 187.239 | 170.103 | 187.120843 | 76 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 1.230769 | 1.769231 | 2.230769 | 16.365147 | 10.067513 | 2.059741 | -2.023355 | 2.037791 | -2.25693 | 5.827045 | -0.136658 | 2.022803 | 3.259186 | 177.698628 | 10.267585 | 7.953945 | 7.953945 | 6.036581 | 4.538321 | 4.538321 | 3.209387 | 3.209387 | 1.821686 | 1.821686 | 0.979904 | 0.979904 | -0.9 | 519.860388 | 12.1 | 6.598164 | 7.46036 | 78.115957 | 10.840195 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 6.420822 | 19.76538 | 12.841643 | 6.041841 | 14.695602 | 11.75255 | 0 | 0 | 5.733667 | 45.069686 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.900918 | 9.589074 | 0 | 39.027845 | 0 | 0 | 0 | 0 | 80.39 | 5.969305 | 9.589074 | 0 | 18.245907 | 12.841643 | 12.841643 | 0 | 6.923737 | 0 | 0 | 10.840195 | 0 | 0 | 21.116146 | 8.323285 | 5.355232 | -0.727922 | -0.389376 | 2.823049 | 1.666252 | 0 | 0.777778 | 13 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 7 | 0 | 0 | 0 | 0 | 0.9378 | 49.3772 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC(C(=O)CCCCCC(=O)O)N |
172 | 7.625 | 7.625 | 0.125 | -0.125 | 0.407528 | 62.068 | 56.02 | 62.036779 | 26 | 0 | 0.066227 | -0.393991 | 0.393991 | 0.066227 | 1 | 1.25 | 1.25 | 16.304258 | 10.818324 | 1.575299 | -1.699067 | 1.392607 | -1.845301 | 4.062481 | 0.185939 | 1.370951 | 1.974745 | 6 | 3.414214 | 2.308641 | 2.308641 | 1.914214 | 1.132456 | 1.132456 | 0.447214 | 0.447214 | 0.1 | 0.1 | 0 | 0 | -0.08 | 6.854753 | 3.92 | 2.92 | 1.92 | 24.692661 | 10.213055 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 10.213055 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.426819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.46 | 0 | 0 | 0 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 15.25 | 0 | 0 | 0 | 0 | -0.25 | 0 | 1 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | -1.029 | 14.1716 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CO)O |
173 | 8.888889 | 8.888889 | 0.972222 | -1.083333 | 0.349774 | 59.044 | 56.02 | 59.013853 | 24 | 0 | 0.038279 | -0.550477 | 0.550477 | 0.038279 | 2 | 2 | 2 | 16.363929 | 10.854985 | 1.459607 | -1.766668 | 1.306449 | -2.15936 | 5.598258 | -0.30171 | 0.811278 | 2.803039 | 27.01955 | 3.57735 | 2.316497 | 2.316497 | 1.732051 | 0.908248 | 0.908248 | 0.491582 | 0.491582 | 0 | 0 | 0 | 0 | -0.53 | 3.245112 | 3.47 | 0.874858 | 1.156009 | 24.059949 | 9.901065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 5.969305 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 40.13 | 5.969305 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 9.901065 | 0 | 0 | 8.888889 | 8.888889 | 0 | -1.083333 | 0 | 0 | 0.972222 | 0 | 0.5 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | -1.2438 | 10.681 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)[O-] |
174 | 9 | 9 | 0.833333 | -0.833333 | 0.429883 | 60.052 | 56.02 | 60.021129 | 24 | 0 | 0.299685 | -0.481433 | 0.481433 | 0.299685 | 2 | 2 | 2 | 16.363929 | 10.854985 | 1.650995 | -1.589774 | 1.415654 | -1.777044 | 5.62478 | -0.133929 | 0.811278 | 2.803039 | 27.01955 | 3.57735 | 2.355462 | 2.355462 | 1.732051 | 0.927731 | 0.927731 | 0.519018 | 0.519018 | 0 | 0 | 0 | 0 | -0.53 | 3.245112 | 3.47 | 0.874858 | 1.156009 | 24.059949 | 5.106527 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 9.901065 | 0 | 0 | 9 | 7.416667 | 0 | -0.833333 | 0 | 0 | 1.083333 | 0 | 0.5 | 4 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0.0909 | 13.3098 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)O |
175 | 8.805556 | 8.805556 | 0.75 | 0.75 | 0.355008 | 44.053 | 40.021 | 44.026215 | 18 | 0 | 0.116405 | -0.303715 | 0.303715 | 0.116405 | 2 | 2 | 2 | 16.128146 | 10.960294 | 1.240992 | -1.234885 | 1.128696 | -1.35803 | 5.439544 | -0.10561 | 0.918296 | 2.187496 | 10.264663 | 2.707107 | 1.985599 | 1.985599 | 1.414214 | 0.813053 | 0.813053 | 0.235702 | 0.235702 | 0 | 0 | 0 | 0 | -0.33 | 2.754888 | 2.67 | 1.67 | 1.67 | 19.265715 | 4.794537 | 6.286161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 4.794537 | 6.286161 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.286161 | 4.794537 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 17.07 | 0 | 0 | 0 | 0 | 0 | 6.286161 | 6.923737 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 8.805556 | 0 | 0 | 0 | 0 | 0.75 | 1.444444 | 0 | 0.5 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0.2052 | 11.738 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=O |
176 | 9.222222 | 9.222222 | 0.333333 | -0.333333 | 0.401031 | 59.068 | 54.028 | 59.037114 | 24 | 0 | 0.21379 | -0.369921 | 0.369921 | 0.21379 | 2 | 2 | 2 | 16.145299 | 10.787745 | 1.611286 | -1.597225 | 1.32992 | -2.01369 | 5.698924 | -0.115472 | 0.811278 | 2.803039 | 29.01955 | 3.57735 | 2.485599 | 2.485599 | 1.732051 | 0.992799 | 0.992799 | 0.61065 | 0.61065 | 0 | 0 | 0 | 0 | -0.53 | 3.245112 | 3.47 | 0.874858 | 1.156009 | 24.605606 | 5.733667 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 4.794537 | 5.90718 | 0 | 0 | 5.733667 | 6.923737 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.90718 | 4.794537 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 5.90718 | 0 | 0 | 6.923737 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 9.222222 | 0 | 4.472222 | -0.333333 | 0 | 0 | 1.305556 | 0 | 0.5 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | -0.5084 | 14.8684 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)N |
177 | 9.893519 | 9.893519 | 0.185185 | -0.787037 | 0.487858 | 88.106 | 80.042 | 88.052429 | 36 | 0 | 0.157411 | -0.385639 | 0.385639 | 0.157411 | 1.833333 | 2 | 2 | 16.278995 | 10.296399 | 1.966153 | -1.901701 | 1.764255 | -2.097599 | 5.790165 | -0.123528 | 1.360964 | 3.257586 | 56.568425 | 5.154701 | 3.932812 | 3.932812 | 2.642734 | 1.828348 | 1.828348 | 1.286624 | 1.286624 | 0.58833 | 0.58833 | 0 | 0 | -0.37 | 13.60964 | 5.63 | 1.924764 | 1.905482 | 36.789833 | 5.106527 | 6.103966 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 9.901065 | 5.783245 | 0 | 0 | 0 | 19.951441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.993739 | 4.794537 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 37.3 | 6.103966 | 4.794537 | 0 | 5.783245 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 9.893519 | 8.280093 | 0 | -0.185185 | 0 | -0.787037 | 2.798611 | 0 | 0.75 | 6 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | -0.0438 | 22.3618 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C(=O)C)O |
178 | 9.444444 | 9.444444 | 0.166667 | 0.166667 | 0.398237 | 58.08 | 52.032 | 58.041865 | 24 | 0 | 0.126268 | -0.300344 | 0.300344 | 0.126268 | 1.5 | 1.5 | 1.5 | 16.136528 | 10.550822 | 1.619125 | -1.557836 | 1.500722 | -1.691321 | 5.717069 | -0.114493 | 0.811278 | 2.803039 | 26.264663 | 3.57735 | 2.908248 | 2.908248 | 1.732051 | 1.204124 | 1.204124 | 0.908248 | 0.908248 | 0 | 0 | 0 | 0 | -0.33 | 3.245112 | 3.67 | 1.044532 | 6.883958 | 25.630657 | 4.794537 | 5.783245 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 4.794537 | 5.783245 | 0 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.783245 | 4.794537 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 17.07 | 0 | 4.794537 | 0 | 5.783245 | 0 | 0 | 13.847474 | 0 | 0 | 0 | 0 | 0 | 0 | 9.444444 | 0 | 0 | 0.166667 | 0 | 0 | 3.055556 | 0 | 0.666667 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0.5953 | 16.355 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C |
179 | 12.612956 | 12.612956 | 0.030983 | -5.557256 | 0.058692 | 809.578 | 771.274 | 809.125774 | 288 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.078431 | 1.745098 | 2.392157 | 32.166579 | 9.868617 | 2.500042 | -2.295613 | 2.60888 | -2.461767 | 8.131038 | -0.136584 | 3.56761 | 1.553439 | 1,710.034747 | 38.363232 | 27.074199 | 30.573977 | 23.517094 | 14.540529 | 20.047314 | 11.40936 | 16.916989 | 6.807107 | 10.721594 | 4.324943 | 7.645543 | -2.44 | 34,567,144,578.26425 | 42.968307 | 17.589923 | 12.876498 | 292.783522 | 50.890809 | 36.259886 | 22.808218 | 11.814359 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 25.609359 | 0 | 37.601916 | 19.541084 | 80.484193 | 69.141353 | 0 | 30.152612 | 5.41499 | 57.8358 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 122.707369 | 50.697492 | 5.41499 | 33.419934 | 12.65464 | 0 | 11.163878 | 0 | 363.63 | 84.554972 | 57.865458 | 0 | 41.607352 | 5.752854 | 28.983625 | 20.771212 | 0 | 0 | 34.419891 | 19.518025 | 61.819093 | 1.02507 | 85.927796 | 26.054154 | 4.260428 | -1.084916 | 0 | -6.880791 | 1.901366 | -16.355532 | 0.652174 | 51 | 10 | 24 | 0 | 1 | 1 | 0 | 2 | 2 | 19 | 9 | 28 | 19 | 0 | 1 | 1 | 3 | -1.3154 | 172.7721 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
180 | 12.640234 | 12.640234 | 0.40671 | -5.419592 | 0.025163 | 1,130.476 | 1,024.636 | 1,129.711201 | 444 | 0 | 0.483039 | -0.393567 | 0.483039 | 0.393567 | 0.448718 | 0.730769 | 1 | 31.270378 | 9.969337 | 2.489826 | -2.416112 | 2.610353 | -2.639152 | 7.607719 | -0.247398 | 3.328848 | 2.333786 | 2,255.71868 | 58.685012 | 50.282187 | 52.071041 | 36.714962 | 28.509925 | 31.500815 | 22.025922 | 25.02236 | 13.73824 | 16.3387 | 8.663839 | 10.755809 | -3.29 | 5,480,669,009,900,272 | 72.723385 | 40.816586 | 36.864504 | 472.010153 | 35.160057 | 24.35374 | 6.290027 | 5.90718 | 0 | 15.645394 | 13.842032 | 9.130097 | 4.310631 | 0 | 128.140371 | 211.501279 | 6.923737 | 13.213764 | 57.126028 | 21.552574 | 0 | 5.316789 | 0 | 249.068783 | 13.213764 | 128.140371 | 0 | 0 | 5.316789 | 0 | 0 | 15.645394 | 74.871116 | 32.019622 | 0 | 218.425016 | 128.140371 | 0 | 0 | 0 | 201.31 | 65.410105 | 39.031039 | 0 | 0 | 6.420822 | 128.071631 | 62.151867 | 6.07602 | 6.923737 | 146.54873 | 13.784357 | 44.432002 | 0 | 31.931091 | 32.135668 | 15.312616 | -0.707415 | -1.58013 | 39.623655 | 26.202319 | -10.572029 | 0.634921 | 78 | 6 | 13 | 0 | 1 | 1 | 0 | 0 | 0 | 10 | 6 | 15 | 39 | 0 | 1 | 1 | 1 | 16.4119 | 322.4787 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C)C |
181 | 13.134724 | 13.134724 | 0.477735 | -5.627703 | 0.020252 | 1,333.67 | 1,214.726 | 1,332.790574 | 524 | 0 | 0.483039 | -0.393567 | 0.483039 | 0.393567 | 0.402174 | 0.695652 | 1 | 31.270381 | 9.943641 | 2.534498 | -2.475503 | 2.611499 | -2.687945 | 7.607745 | -0.325449 | 0.781811 | 1.711913 | 2,714.992997 | 68.977541 | 57.995217 | 59.784071 | 43.345191 | 33.011542 | 36.002432 | 25.569019 | 28.565457 | 16.252477 | 18.852937 | 10.558236 | 12.650206 | -3.98 | 6,224,635,226,799,194,000,000 | 84.109363 | 45.454623 | 36.780812 | 551.450801 | 60.163626 | 48.70748 | 12.580053 | 11.814359 | 0 | 15.645394 | 18.636569 | 9.130097 | 4.310631 | 0 | 128.140371 | 211.501279 | 13.847474 | 19.820646 | 81.607346 | 27.459754 | 0 | 10.633577 | 0 | 286.636287 | 19.820646 | 128.140371 | 0 | 0 | 10.633577 | 0 | 0 | 15.645394 | 128.241999 | 46.287885 | 0 | 225.348753 | 128.140371 | 0 | 0 | 0 | 289.33 | 108.567933 | 54.038631 | 0 | 0 | 12.841643 | 134.995368 | 61.807065 | 6.923737 | 0 | 151.865519 | 23.258083 | 57.412766 | 0 | 45.13671 | 57.039353 | 15.128185 | -1.496076 | -3.26289 | 31.982436 | 26.104675 | -10.934046 | 0.661972 | 92 | 9 | 19 | 0 | 2 | 2 | 0 | 0 | 0 | 15 | 9 | 21 | 43 | 0 | 2 | 2 | 2 | 14.3799 | 366.71 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C)C |
182 | 11.786888 | 11.786888 | 0.547421 | -1.510882 | 0.252236 | 335.313 | 314.145 | 335.132865 | 132 | 0 | 0.320508 | -0.480075 | 0.480075 | 0.320508 | 1.217391 | 1.826087 | 2.304348 | 16.541889 | 9.954782 | 2.448616 | -2.422111 | 2.1971 | -2.677201 | 5.839308 | -0.202938 | 2.455429 | 2.823214 | 459.586752 | 17.731686 | 12.377513 | 12.377513 | 10.66681 | 6.842751 | 6.842751 | 5.20157 | 5.20157 | 3.321962 | 3.321962 | 2.140141 | 2.140141 | -1.79 | 66,426.71495 | 19.257148 | 8.171835 | 5.111274 | 130.962445 | 41.530217 | 30.395581 | 6.227901 | 11.814359 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 13.027704 | 39.546584 | 17.783665 | 0 | 10.633577 | 5.733667 | 49.968041 | 6.606882 | 0 | 0 | 0 | 16.367245 | 0 | 0 | 0 | 81.440138 | 19.120475 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 191.44 | 67.43485 | 24.596666 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 10.633577 | 20.683585 | 5.249572 | 0 | 33.612217 | 42.192503 | 5.240409 | -2.707286 | -2.613646 | -6.004012 | 0.530242 | 0 | 0.75 | 23 | 8 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 8 | 7 | 11 | 6 | 0 | 1 | 1 | 1 | -4.1517 | 73.736 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O |
183 | 10.481413 | 10.481413 | 0.106898 | -1.225509 | 0.537443 | 189.167 | 178.079 | 189.063722 | 74 | 0 | 0.325711 | -0.481229 | 0.481229 | 0.325711 | 1.307692 | 1.846154 | 2.153846 | 16.371308 | 10.13887 | 2.183189 | -2.104687 | 1.970722 | -2.393329 | 5.820673 | -0.142339 | 1.958138 | 4.023177 | 224.922791 | 10.430721 | 7.110736 | 7.110736 | 5.930428 | 3.648738 | 3.648738 | 2.523761 | 2.523761 | 1.322468 | 1.322468 | 0.770555 | 0.770555 | -1.59 | 436.664687 | 11.41 | 5.125927 | 5.655506 | 74.5518 | 15.529843 | 6.041841 | 0 | 5.90718 | 0 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 0 | 6.420822 | 13.344559 | 0 | 24.596666 | 17.84579 | 0 | 5.316789 | 0 | 25.807221 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.100686 | 14.383612 | 0 | 19.76538 | 0 | 0 | 0 | 0 | 103.7 | 23.887631 | 14.383612 | 0 | 12.841643 | 0 | 0 | 6.923737 | 0 | 0 | 5.316789 | 10.213055 | 0 | 0 | 31.027763 | 18.932874 | 0 | -2.800147 | -1.117037 | -0.387407 | 1.177289 | 0 | 0.571429 | 13 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 6 | 5 | 0 | 0 | 0 | 0 | -0.5595 | 42.1103 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC(CCC(=O)O)C(=O)O |
184 | 9.744931 | 9.744931 | 0.915764 | -4.571373 | 0.485682 | 140.031 | 134.991 | 139.98746 | 48 | 0 | 0.526482 | -0.370971 | 0.526482 | 0.370971 | 1.625 | 2 | 2 | 31.204461 | 10.853911 | 2.157584 | -1.984082 | 2.349093 | -1.937793 | 7.464336 | -0.132654 | 1.21081 | 3.740353 | 133.364096 | 6.784457 | 4.066386 | 4.960813 | 3.416502 | 1.673397 | 3.203693 | 1.073446 | 2.237174 | 0.247472 | 0.742417 | 0.167465 | 0.502396 | -0.38 | 23.00539 | 7.62 | 2.259334 | 5.62 | 45.517339 | 4.523747 | 0 | 0 | 0 | 0 | 13.792002 | 14.58136 | 4.565048 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 23.670156 | 13.792002 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 15.756128 | 13.883333 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 83.83 | 13.792002 | 9.359585 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 4.523747 | 9.786823 | 13.158333 | 0 | 25.457153 | 0 | 0 | -0.987654 | 0 | 0 | 0.915764 | -4.571373 | 0.5 | 8 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 1 | 0 | 0 | 0 | 0 | -0.3578 | 23.8101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OP(=O)(O)O |
185 | 10.300428 | 10.300428 | 0.200509 | -0.200509 | 0.421378 | 146.21 | 130.082 | 146.117555 | 60 | 0 | 0.30234 | -0.459873 | 0.459873 | 0.30234 | 1.4 | 1.9 | 2.2 | 16.532324 | 10.525199 | 2.057624 | -2.225022 | 1.884911 | -2.373581 | 5.6533 | -0.87006 | 1.59291 | 3.290618 | 115.264739 | 8.198671 | 7.177924 | 7.177924 | 4.416502 | 3.354792 | 3.354792 | 3.353974 | 3.353974 | 1.067433 | 1.067433 | 0.463234 | 0.463234 | -0.57 | 81.238399 | 9.43 | 3.562154 | 7.43 | 62.173776 | 9.219894 | 13.151638 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 21.143016 | 14.014431 | 5.969305 | 0 | 0 | 0 | 6.923737 | 34.294654 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44.74699 | 9.5314 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 6.606882 | 11.027787 | 6.923737 | 0 | 0 | 21.143016 | 4.736863 | 5.59 | 0 | 10.300428 | 0 | 0 | -0.200509 | 0 | 0 | 2.799676 | 6.177072 | 0.857143 | 10 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0.2557 | 39.5324 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC[N+](C)(C)C |
186 | 11.019694 | 11.019694 | 0.685411 | -1.74752 | 0.223703 | 384.334 | 360.142 | 384.126776 | 152 | 0 | 0.304536 | -0.43291 | 0.43291 | 0.304536 | 0.807692 | 1.346154 | 1.884615 | 16.74719 | 9.967838 | 2.506464 | -2.451821 | 2.289655 | -2.643727 | 5.656376 | -0.355275 | 2.603915 | 2.122011 | 470.843577 | 19.593494 | 13.859453 | 13.859453 | 12.204815 | 7.964777 | 7.964777 | 6.114092 | 6.114092 | 4.24248 | 4.24248 | 2.816264 | 2.816264 | -0.93 | 409,502.016504 | 21.370981 | 8.839049 | 4.308445 | 147.647175 | 54.693144 | 48.831731 | 6.290027 | 6.290027 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 13.213764 | 59.487681 | 5.969305 | 0 | 0 | 0 | 68.335522 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 116.340546 | 23.741989 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 195.6 | 80.594854 | 35.433702 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 24.053979 | 20.397967 | 0 | 11.019694 | 68.307001 | 0 | -0.785887 | 0 | -15.611091 | -0.327684 | 0 | 0.928571 | 26 | 7 | 12 | 0 | 2 | 2 | 0 | 0 | 0 | 12 | 7 | 12 | 5 | 0 | 2 | 2 | 2 | -4.8264 | 78.1666 | 0 | 7 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
187 | 10.100084 | 10.100084 | 0.273148 | -1.179398 | 0.497542 | 147.13 | 138.058 | 147.053158 | 58 | 0 | 0.323538 | -0.47999 | 0.47999 | 0.323538 | 1.7 | 2.2 | 2.5 | 16.534151 | 10.340919 | 2.113485 | -2.040383 | 1.816073 | -2.349455 | 5.73674 | -0.14558 | 1.820357 | 3.49073 | 144.583377 | 8.146264 | 5.533766 | 5.533766 | 4.536581 | 2.654911 | 2.654911 | 1.747317 | 1.747317 | 0.783352 | 0.783352 | 0.278422 | 0.278422 | -1.1 | 111.041752 | 8.9 | 3.837557 | 3.848566 | 57.769733 | 15.577058 | 12.648723 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 19.432465 | 11.938611 | 0 | 0 | 5.733667 | 12.965578 | 6.606882 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 29.693861 | 14.325937 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 89.62 | 17.980451 | 9.589074 | 0 | 6.606882 | 0 | 0 | 6.923737 | 0 | 0 | 4.736863 | 10.840195 | 4.320185 | 0 | 20.095597 | 8.178586 | 4.988009 | -1.710231 | -1.121389 | 0 | 0.91591 | 0 | 0.6 | 10 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 5 | 3 | 0 | 0 | 0 | 0 | -1.0386 | 32.2442 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC(C(=O)O)N |
188 | 5.478287 | 5.478287 | 0.43287 | 0.43287 | 0.529676 | 135.13 | 130.09 | 135.054495 | 50 | 0 | 0.182241 | -0.381798 | 0.381798 | 0.182241 | 1.3 | 2.2 | 3 | 15.021488 | 10.504288 | 1.985712 | -1.887793 | 2.085581 | -1.912359 | 5.79688 | 1.206507 | 2.357102 | 2.95009 | 351.565797 | 6.974691 | 5.073692 | 5.073692 | 4.87701 | 2.772767 | 2.772767 | 1.860053 | 1.860053 | 1.25231 | 1.25231 | 0.783746 | 0.783746 | -1.65 | 372.42214 | 5.15986 | 1.662923 | 0.539771 | 56.321063 | 10.717646 | 11.844021 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 0 | 0 | 6.32732 | 0 | 16.981741 | 0 | 19.935914 | 0 | 0 | 5.733667 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 19.935914 | 0 | 0 | 0 | 12.65464 | 0 | 11.163878 | 0 | 80.48 | 0 | 0 | 0 | 0 | 16.981741 | 0 | 12.65464 | 0 | 0 | 19.935914 | 5.733667 | 0 | 0 | 14.363102 | 0 | 6.779213 | 0.43287 | 0 | 2.924815 | 0 | 0 | 0 | 10 | 3 | 5 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | -0.0649 | 36.0961 | 0 | 0 | 0 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=NC=NC(=C2N1)N |
189 | 9.950184 | 9.950184 | 0.218049 | -1.18913 | 0.49052 | 267.245 | 254.141 | 267.096754 | 102 | 0 | 0.167139 | -0.393567 | 0.393567 | 0.167139 | 1.263158 | 2.052632 | 2.736842 | 16.562527 | 10.128487 | 2.434484 | -2.157864 | 2.310288 | -2.326305 | 5.806597 | -0.051066 | 2.943194 | 2.035435 | 602.617579 | 13.56855 | 9.787302 | 9.787302 | 9.130229 | 5.686375 | 5.686375 | 4.311819 | 4.311819 | 3.178383 | 3.178383 | 2.166091 | 2.166091 | -1.81 | 35,227.092268 | 12.235441 | 4.384239 | 1.747613 | 106.84616 | 25.790113 | 30.15592 | 17.692941 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 0 | 0 | 12.934202 | 20.056445 | 16.981741 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 59.757399 | 4.736863 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 139.54 | 31.146682 | 10.213055 | 0 | 5.817863 | 11.163878 | 0 | 17.22174 | 0 | 0 | 14.951936 | 15.577058 | 6.854491 | 0 | 11.892377 | 28.737643 | 6.444158 | 0.218049 | 0 | -1.422987 | -0.390397 | 0 | 0.5 | 19 | 5 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 9 | 4 | 9 | 2 | 0 | 1 | 1 | 3 | -1.98 | 62.7448 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N |
190 | 12.153982 | 12.153982 | 0.057452 | -5.308266 | 0.139656 | 559.318 | 536.134 | 559.071674 | 202 | 0 | 0.480708 | -0.387419 | 0.480708 | 0.387419 | 0.888889 | 1.472222 | 2.055556 | 31.27037 | 10.128388 | 2.469424 | -2.201659 | 2.603652 | -2.338202 | 7.607524 | -0.131912 | 3.422915 | 1.337749 | 1,184.711198 | 26.413485 | 17.936581 | 19.725436 | 16.794131 | 10.097192 | 13.088082 | 7.785821 | 10.829639 | 5.345898 | 7.947522 | 3.532324 | 5.623194 | -1.67 | 75,671,478.885867 | 27.367079 | 10.239123 | 5.592301 | 200.395377 | 50.526854 | 48.467819 | 23.982968 | 0 | 0 | 15.645394 | 13.614594 | 24.082032 | 4.310631 | 0 | 0 | 0 | 0 | 19.541084 | 67.281408 | 32.627135 | 0 | 19.519035 | 0 | 49.141726 | 18.947431 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 15.645394 | 110.966084 | 31.961948 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 291.52 | 78.000884 | 44.449557 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 28.310061 | 15.207393 | 48.844518 | 0 | 31.27339 | 49.000755 | 6.086998 | 0.057452 | 0 | -10.100189 | -1.788283 | -10.596863 | 0.666667 | 36 | 9 | 19 | 0 | 2 | 2 | 0 | 2 | 2 | 17 | 8 | 21 | 9 | 0 | 2 | 2 | 4 | -3.2827 | 111.192 | 0 | 5 | 5 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N |
191 | 10.690205 | 10.690205 | 0.211722 | -1.170865 | 0.35241 | 384.418 | 364.258 | 384.121589 | 142 | 0 | 0.319999 | -0.480086 | 0.480086 | 0.319999 | 1.346154 | 2.115385 | 2.846154 | 32.166492 | 10.13624 | 2.436689 | -2.160275 | 2.328667 | -2.328681 | 7.988324 | -0.138054 | 3.151609 | 1.638365 | 788.273173 | 18.844571 | 13.672713 | 14.489209 | 12.396755 | 7.905485 | 9.060186 | 5.937566 | 7.087396 | 4.170946 | 5.259559 | 2.686194 | 3.781514 | -1.99 | 865,189.292816 | 18.790775 | 7.715445 | 3.591687 | 151.930451 | 31.52378 | 30.093794 | 17.692941 | 0 | 0 | 5.969305 | 9.361637 | 14.951936 | 11.761885 | 0 | 0 | 12.173675 | 5.752854 | 12.431286 | 24.850982 | 34.712931 | 0 | 19.519035 | 5.733667 | 37.002463 | 17.239375 | 12.65464 | 0 | 0 | 11.467335 | 5.817863 | 0 | 11.761885 | 76.66737 | 9.5314 | 0 | 12.648723 | 12.65464 | 0 | 11.163878 | 0 | 182.63 | 36.550946 | 15.007592 | 0 | 5.817863 | 29.090407 | 0 | 28.983625 | 0 | 0 | 14.951936 | 21.310725 | 7.292381 | 1.397442 | 22.774096 | 29.348645 | 11.979371 | 0.040537 | -0.918783 | -0.747022 | 0 | 0 | 0.571429 | 26 | 7 | 11 | 0 | 1 | 1 | 0 | 2 | 2 | 11 | 5 | 12 | 7 | 0 | 1 | 1 | 3 | -1.4371 | 93.2122 | 1 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N |
192 | 12.410764 | 12.410764 | 0.014216 | -6.192622 | 0.05894 | 836.391 | 808.167 | 836.048265 | 292 | 0 | 0.489555 | -0.387419 | 0.489555 | 0.387419 | 0.584906 | 0.943396 | 1.320755 | 31.312452 | 10.128373 | 2.497391 | -2.212016 | 2.712128 | -2.332632 | 7.692695 | -0.050464 | 3.799323 | 1.011909 | 2,042.362168 | 38.672633 | 25.93212 | 29.509829 | 24.674671 | 14.308535 | 20.290316 | 10.969195 | 17.19363 | 7.419858 | 13.32329 | 5.1093 | 10.061604 | -2.98 | 241,869,779,650.68616 | 39.705359 | 14.589986 | 8.484533 | 292.672648 | 60.940817 | 60.31184 | 35.385882 | 0 | 0 | 31.290788 | 18.181694 | 48.164064 | 12.931894 | 0 | 0 | 0 | 0 | 25.868404 | 89.713063 | 65.25427 | 0 | 39.03807 | 0 | 49.079601 | 24.681099 | 25.30928 | 0 | 0 | 11.467335 | 11.635726 | 0 | 31.290788 | 128.875389 | 49.713307 | 0 | 12.455802 | 25.30928 | 0 | 22.327756 | 0 | 433.97 | 93.584153 | 58.259949 | 0 | 33.963481 | 0 | 34.44348 | 0 | 0 | 0 | 51.88326 | 20.941061 | 83.441964 | 0 | 63.03847 | 41.798628 | 11.852221 | -0.028432 | 0 | -8.576693 | -2.216835 | -23.920434 | 0.5 | 53 | 12 | 29 | 0 | 2 | 2 | 0 | 4 | 4 | 25 | 10 | 33 | 14 | 0 | 2 | 2 | 6 | -2.4464 | 165.7782 | 0 | 4 | 4 | 2 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N |
193 | 11.293941 | 11.293941 | 0.027172 | -4.832536 | 0.196678 | 463.296 | 445.152 | 463.074043 | 170 | 0 | 0.469171 | -0.481161 | 0.481161 | 0.469171 | 1.225806 | 1.935484 | 2.548387 | 31.204463 | 10.128127 | 2.448434 | -2.16801 | 2.385099 | -2.332434 | 7.458311 | -0.143935 | 3.209654 | 1.858527 | 1,025.245738 | 22.921921 | 15.416256 | 16.310684 | 14.475053 | 8.57991 | 10.110206 | 6.511978 | 7.751331 | 4.364902 | 4.850322 | 2.950743 | 3.291859 | -2.72 | 5,875,275.122211 | 22.953895 | 8.796469 | 5.13286 | 171.884801 | 40.266584 | 30.68106 | 23.209642 | 0 | 0 | 19.761308 | 13.885384 | 24.311521 | 0 | 0 | 0 | 0 | 0 | 19.355024 | 53.627666 | 36.743048 | 0 | 19.519035 | 0 | 37.002463 | 11.923671 | 12.65464 | 0 | 0 | 5.316789 | 5.817863 | 0 | 7.822697 | 92.631201 | 23.414733 | 0 | 12.648723 | 12.65464 | 0 | 11.163878 | 0 | 246.68 | 63.370652 | 29.473705 | 0 | 16.981741 | 0 | 12.65464 | 4.5671 | 0 | 0 | 24.792471 | 19.630214 | 21.807637 | 0 | 51.633583 | 40.914889 | 0.073256 | -2.873386 | -1.509188 | -4.203247 | -0.705453 | -4.832536 | 0.5 | 31 | 7 | 16 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 7 | 17 | 9 | 0 | 1 | 1 | 3 | -2.1054 | 96.542 | 2 | 2 | 2 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O |
194 | 9.896552 | 9.896552 | 0.062778 | -0.87001 | 0.560077 | 146.142 | 136.062 | 146.057909 | 58 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.9 | 1.2 | 1.4 | 16.368304 | 10.178073 | 1.985089 | -1.915597 | 1.981847 | -1.969187 | 5.674389 | -0.138876 | 1.794104 | 3.05509 | 113.709506 | 7.983128 | 5.539351 | 5.539351 | 4.625898 | 3.062569 | 3.062569 | 1.994584 | 1.994584 | 1.031284 | 1.031284 | 0.552451 | 0.552451 | -1.06 | 116.616745 | 8.94 | 4.784807 | 6.94 | 58.475473 | 10.213055 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 12.841643 | 12.841643 | 0 | 19.802129 | 11.938611 | 0 | 0 | 0 | 25.683286 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22.151665 | 9.589074 | 0 | 25.683286 | 0 | 0 | 0 | 0 | 74.6 | 11.938611 | 9.589074 | 0 | 12.841643 | 12.841643 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 19.793104 | 16.262565 | 0 | -1.740021 | 0 | 1.017685 | 0 | 0 | 0.666667 | 10 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 5 | 0 | 0 | 0 | 0 | 0.716 | 33.7396 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C(CCC(=O)O)CC(=O)O |
195 | 11.470066 | 11.470066 | 0.085623 | -5.288932 | 0.280791 | 427.203 | 412.083 | 427.029415 | 150 | 0 | 0.480704 | -0.387419 | 0.480704 | 0.387419 | 1.185185 | 1.888889 | 2.555556 | 31.27025 | 10.128388 | 2.455414 | -2.172633 | 2.573096 | -2.33234 | 7.602403 | -0.050289 | 3.072773 | 1.748652 | 932.232873 | 19.982763 | 13.20915 | 14.998004 | 12.483782 | 7.171693 | 10.197435 | 5.465794 | 8.295455 | 3.609929 | 5.761645 | 2.478567 | 4.077732 | -1.51 | 807,942.564302 | 20.230095 | 7.144568 | 4.329348 | 149.760939 | 35.36382 | 30.15592 | 17.692941 | 0 | 0 | 15.645394 | 9.090847 | 24.082032 | 4.310631 | 0 | 0 | 0 | 0 | 12.934202 | 47.594628 | 32.627135 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 15.645394 | 69.331106 | 22.701338 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 232.6 | 46.792077 | 24.236563 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 23.786314 | 20.257354 | 36.821537 | 0 | 38.088215 | 20.274097 | 6.107493 | 0.085623 | 0 | -3.199947 | -0.813237 | -10.419336 | 0.5 | 27 | 7 | 15 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 6 | 17 | 6 | 0 | 1 | 1 | 3 | -1.746 | 84.5654 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
196 | 12.277462 | 12.277462 | 0.041114 | -5.564222 | 0.126095 | 589.344 | 564.144 | 589.082238 | 214 | 0 | 0.483058 | -0.393567 | 0.483058 | 0.393567 | 0.921053 | 1.605263 | 2.289474 | 31.270372 | 9.995068 | 2.493086 | -2.391239 | 2.611736 | -2.584579 | 7.607626 | -0.280111 | 3.390648 | 1.376618 | 1,233.068094 | 27.990835 | 18.961145 | 20.75 | 17.74282 | 10.69378 | 13.684671 | 8.246458 | 11.242896 | 5.692295 | 8.292755 | 3.779518 | 5.937453 | -1.71 | 182,194,169.626347 | 29.276977 | 11.04606 | 5.894842 | 211.554553 | 55.633381 | 54.571786 | 23.982968 | 0 | 0 | 15.645394 | 13.614594 | 24.082032 | 4.310631 | 0 | 0 | 0 | 0 | 19.541084 | 72.387936 | 32.627135 | 0 | 19.519035 | 0 | 55.245693 | 18.947431 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 15.645394 | 122.176578 | 31.961948 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 311.75 | 84.104851 | 44.449557 | 0 | 16.981741 | 0 | 6.32732 | 10.89442 | 0 | 0 | 28.310061 | 20.313921 | 49.348233 | 0 | 31.511587 | 59.244695 | 6.04962 | 0.041114 | 0 | -13.260688 | -1.818387 | -11.005063 | 0.6875 | 38 | 10 | 20 | 0 | 2 | 2 | 0 | 2 | 2 | 18 | 9 | 22 | 9 | 0 | 2 | 2 | 4 | -3.9218 | 117.1988 | 0 | 6 | 6 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N |
197 | 5.234425 | 5.234425 | 0.159279 | 0.159279 | 0.25879 | 130.195 | 116.083 | 130.121846 | 54 | 0 | 0.185403 | -0.370153 | 0.370153 | 0.185403 | 1.222222 | 1.888889 | 2.333333 | 14.970702 | 10.306232 | 1.82166 | -1.920318 | 1.841031 | -2.225329 | 5.750884 | 0.754728 | 1.800577 | 2.998449 | 84.958785 | 7.112884 | 5.507692 | 5.507692 | 4.270056 | 3.025433 | 3.025433 | 1.802368 | 1.802368 | 0.906616 | 0.906616 | 0.464297 | 0.464297 | -0.77 | 84.627114 | 8.23 | 5.368313 | 7.23 | 55.114014 | 17.201002 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 0 | 19.3864 | 6.544756 | 0 | 0 | 5.959555 | 0 | 0 | 22.193407 | 12.841643 | 13.089513 | 0 | 0 | 0 | 17.201002 | 0 | 0 | 0 | 19.049067 | 0 | 0 | 12.841643 | 4.992405 | 0 | 0 | 0 | 90.42 | 0 | 0 | 0 | 5.959555 | 13.089513 | 12.841643 | 0 | 0 | 0 | 4.992405 | 17.201002 | 0 | 0 | 3.77875 | 0 | 15.376743 | 0.159279 | 0 | 1.949583 | 1.402311 | 0 | 0.8 | 9 | 6 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 4 | 4 | 0 | 0 | 0 | 0 | -1.0013 | 38.9652 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C(CCN=C(N)N)CN |
198 | 11.080113 | 11.080113 | 0.180272 | -4.752405 | 0.30619 | 338.213 | 323.093 | 338.06275 | 124 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.454545 | 2.090909 | 2.590909 | 31.204462 | 10.127644 | 2.448857 | -2.170451 | 2.383676 | -2.333243 | 7.4583 | -0.051044 | 2.895821 | 2.162564 | 614.757694 | 16.654336 | 11.012047 | 11.906474 | 10.11488 | 5.953159 | 7.483456 | 4.582563 | 5.821916 | 3.083766 | 3.569186 | 2.030416 | 2.371532 | -1.53 | 62,943.559382 | 16.833935 | 5.929094 | 3.277816 | 123.048944 | 36.204076 | 24.129762 | 11.921829 | 0 | 5.90718 | 7.822697 | 13.885384 | 9.549027 | 0 | 0 | 0 | 0 | 0 | 12.934202 | 38.620074 | 19.54774 | 0 | 9.551078 | 5.733667 | 24.5398 | 12.340549 | 12.021248 | 0 | 0 | 11.467335 | 5.817863 | 0 | 7.822697 | 60.376917 | 13.825658 | 0 | 16.716366 | 6.32732 | 0 | 0 | 0 | 203.38 | 44.876559 | 19.57264 | 0 | 11.511791 | 0 | 10.89442 | 0 | 0 | 0 | 9.507726 | 25.991021 | 21.214914 | 0 | 31.993045 | 19.756866 | 10.472947 | -1.063913 | 0 | -4.3261 | -0.656465 | -4.752405 | 0.555556 | 22 | 8 | 12 | 0 | 1 | 1 | 0 | 1 | 1 | 9 | 6 | 13 | 5 | 0 | 1 | 1 | 2 | -2.7073 | 69.077 | 0 | 2 | 2 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N |
199 | 11.449692 | 11.449692 | 0.27052 | -5.098299 | 0.074179 | 654.806 | 594.326 | 654.381428 | 252 | 0 | 0.480916 | -0.302318 | 0.480916 | 0.302318 | 0.477273 | 0.75 | 1.022727 | 31.270252 | 10.028114 | 2.313351 | -2.107928 | 2.56986 | -1.943319 | 7.602445 | 0.190654 | 2.865849 | 4.259642 | 1,159.457226 | 33.597801 | 28.602901 | 30.391756 | 20.48669 | 15.80133 | 18.827072 | 12.152935 | 14.982596 | 7.127653 | 9.279368 | 4.363784 | 5.890561 | -1.56 | 658,117,748.685125 | 42.44 | 23.730623 | 27.950887 | 268.029075 | 14.680235 | 0 | 0 | 0 | 0 | 15.645394 | 4.523747 | 9.130097 | 4.310631 | 0 | 81.543872 | 132.439757 | 0 | 6.606882 | 32.64471 | 15.645394 | 0 | 0 | 0 | 132.439757 | 6.606882 | 81.543872 | 0 | 0 | 0 | 0 | 0 | 15.645394 | 21.287117 | 17.964475 | 0 | 132.439757 | 81.543872 | 0 | 0 | 0 | 113.29 | 15.645394 | 14.023508 | 0 | 6.606882 | 0 | 82.622964 | 33.438627 | 6.07602 | 6.923737 | 93.75666 | 9.786823 | 30.446448 | 0 | 26.513097 | 0 | 9.52318 | 0 | 0 | 28.204662 | 16.984925 | -9.894535 | 0.6 | 44 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 9 | 23 | 0 | 0 | 0 | 0 | 11.5379 | 186.2834 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C |