Unnamed: 0 int64 | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | MolWt float64 | HeavyAtomMolWt float64 | ExactMolWt float64 | NumValenceElectrons int64 | NumRadicalElectrons int64 | MaxPartialCharge float64 | MinPartialCharge float64 | MaxAbsPartialCharge float64 | MinAbsPartialCharge float64 | FpDensityMorgan1 float64 | FpDensityMorgan2 float64 | FpDensityMorgan3 float64 | BCUT2D_MWHI float64 | BCUT2D_MWLOW float64 | BCUT2D_CHGHI float64 | BCUT2D_CHGLO float64 | BCUT2D_LOGPHI float64 | BCUT2D_LOGPLOW float64 | BCUT2D_MRHI float64 | BCUT2D_MRLOW float64 | AvgIpc float64 | BalabanJ float64 | BertzCT float64 | Chi0 float64 | Chi0n float64 | Chi0v float64 | Chi1 float64 | Chi1n float64 | Chi1v float64 | Chi2n float64 | Chi2v float64 | Chi3n float64 | Chi3v float64 | Chi4n float64 | Chi4v float64 | HallKierAlpha float64 | Ipc float64 | Kappa1 float64 | Kappa2 float64 | Kappa3 float64 | LabuteASA float64 | PEOE_VSA1 float64 | PEOE_VSA10 float64 | PEOE_VSA11 float64 | PEOE_VSA12 float64 | PEOE_VSA13 float64 | PEOE_VSA14 float64 | PEOE_VSA2 float64 | PEOE_VSA3 float64 | PEOE_VSA4 float64 | PEOE_VSA5 float64 | PEOE_VSA6 float64 | PEOE_VSA7 float64 | PEOE_VSA8 float64 | PEOE_VSA9 float64 | SMR_VSA1 float64 | SMR_VSA10 float64 | SMR_VSA2 float64 | SMR_VSA3 float64 | SMR_VSA4 float64 | SMR_VSA5 float64 | SMR_VSA6 float64 | SMR_VSA7 float64 | SMR_VSA8 float64 | SMR_VSA9 float64 | SlogP_VSA1 float64 | SlogP_VSA10 float64 | SlogP_VSA11 float64 | SlogP_VSA12 float64 | SlogP_VSA2 float64 | SlogP_VSA3 float64 | SlogP_VSA4 float64 | SlogP_VSA5 float64 | SlogP_VSA6 float64 | SlogP_VSA7 float64 | SlogP_VSA8 float64 | SlogP_VSA9 float64 | TPSA float64 | EState_VSA1 float64 | EState_VSA10 float64 | EState_VSA11 float64 | EState_VSA2 float64 | EState_VSA3 float64 | EState_VSA4 float64 | EState_VSA5 float64 | EState_VSA6 float64 | EState_VSA7 float64 | EState_VSA8 float64 | EState_VSA9 float64 | VSA_EState1 float64 | VSA_EState10 float64 | VSA_EState2 float64 | VSA_EState3 float64 | VSA_EState4 float64 | VSA_EState5 float64 | VSA_EState6 float64 | VSA_EState7 float64 | VSA_EState8 float64 | VSA_EState9 float64 | FractionCSP3 float64 | HeavyAtomCount int64 | NHOHCount int64 | NOCount int64 | NumAliphaticCarbocycles int64 | NumAliphaticHeterocycles int64 | NumAliphaticRings int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | RingCount int64 | MolLogP float64 | MolMR float64 | fr_Al_COO int64 | fr_Al_OH int64 | fr_Al_OH_noTert int64 | fr_ArN int64 | fr_Ar_COO int64 | fr_Ar_N int64 | fr_Ar_NH int64 | fr_Ar_OH int64 | fr_COO int64 | fr_COO2 int64 | fr_C_O int64 | fr_C_O_noCOO int64 | fr_C_S int64 | fr_HOCCN int64 | fr_Imine int64 | fr_NH0 int64 | fr_NH1 int64 | fr_NH2 int64 | fr_N_O int64 | fr_Ndealkylation1 int64 | fr_Ndealkylation2 int64 | fr_Nhpyrrole int64 | fr_SH int64 | fr_aldehyde int64 | fr_alkyl_carbamate int64 | fr_alkyl_halide int64 | fr_allylic_oxid int64 | fr_amide int64 | fr_amidine int64 | fr_aniline int64 | fr_aryl_methyl int64 | fr_azide int64 | fr_azo int64 | fr_barbitur int64 | fr_benzene int64 | fr_benzodiazepine int64 | fr_bicyclic int64 | fr_diazo int64 | fr_dihydropyridine int64 | fr_epoxide int64 | fr_ester int64 | fr_ether int64 | fr_furan int64 | fr_guanido int64 | fr_halogen int64 | fr_hdrzine int64 | fr_hdrzone int64 | fr_imidazole int64 | fr_imide int64 | fr_isocyan int64 | fr_isothiocyan int64 | fr_ketone int64 | fr_ketone_Topliss int64 | fr_lactam int64 | fr_lactone int64 | fr_methoxy int64 | fr_morpholine int64 | fr_nitrile int64 | fr_nitro int64 | fr_nitro_arom int64 | fr_nitro_arom_nonortho int64 | fr_nitroso int64 | fr_oxazole int64 | fr_oxime int64 | fr_para_hydroxylation int64 | fr_phenol int64 | fr_phenol_noOrthoHbond int64 | fr_phos_acid int64 | fr_phos_ester int64 | fr_piperdine int64 | fr_piperzine int64 | fr_priamide int64 | fr_prisulfonamd int64 | fr_pyridine int64 | fr_quatN int64 | fr_sulfide int64 | fr_sulfonamd int64 | fr_sulfone int64 | fr_term_acetylene int64 | fr_tetrazole int64 | fr_thiazole int64 | fr_thiocyan int64 | fr_thiophene int64 | fr_unbrch_alkane int64 | fr_urea int64 | SMILE string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,700 | 10.586142 | 10.586142 | 0.029929 | -3.821346 | 0.316607 | 261.283 | 245.155 | 261.058851 | 90 | 0 | 0.325062 | -0.397822 | 0.397822 | 0.325062 | 1.25 | 1.9375 | 2.5625 | 32.166537 | 10.316534 | 2.106958 | -2.051533 | 2.353798 | -1.910807 | 7.990302 | 0.371266 | 2.182828 | 2.217133 | 380.081821 | 12.018662 | 8.873316 | 10.58424 | 7.488982 | 5.007627 | 7.790829 | 3.481686 | 6.395017 | 2.020315 | 4.094705 | 1.213941 | 2.827366 | -0.48 | 2,914.076024 | 13.584433 | 6.303261 | 5.561933 | 99.40558 | 15.520491 | 0 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 11.761885 | 12.132734 | 30.727231 | 16.74478 | 0 | 14.351871 | 25.045034 | 0 | 0 | 0 | 17.737127 | 17.648431 | 24.265468 | 0 | 0 | 5.733667 | 5.687386 | 0 | 19.357647 | 21.701587 | 4.565048 | 0 | 12.841643 | 29.160952 | 0 | 0 | 0 | 83.55 | 7.595762 | 4.565048 | 0 | 6.16191 | 6.420822 | 22.756545 | 0 | 11.761885 | 24.265468 | 0 | 15.520491 | 10.586142 | 1.61966 | 18.351417 | 0 | 6.5115 | 0.827593 | 7.599678 | 1.297578 | 0 | -3.821346 | 0.4 | 16 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 6 | 6 | 0 | 0 | 0 | 1 | 2.3188 | 67.7235 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O |
1,701 | 12.837355 | 12.837355 | 0.004289 | -4.094422 | 0.438295 | 278.241 | 266.145 | 278.017795 | 94 | 0 | 0.348242 | -0.506781 | 0.506781 | 0.348242 | 1.411765 | 2.117647 | 2.764706 | 32.166537 | 10.319977 | 2.051998 | -2.024739 | 2.360499 | -1.808623 | 7.989868 | 0.385746 | 2.206988 | 2.437619 | 457.619162 | 12.888905 | 8.78428 | 10.495204 | 7.882829 | 4.725777 | 7.392922 | 3.223048 | 5.836123 | 1.763538 | 3.44056 | 1.052349 | 2.361738 | -0.81 | 4,180.034551 | 14.251767 | 6.211664 | 5.885528 | 102.335856 | 14.893351 | 11.566733 | 0 | 0 | 0 | 7.595762 | 4.565048 | 4.390415 | 0 | 11.761885 | 6.07602 | 24.619923 | 11.569962 | 4.895483 | 23.848814 | 19.357647 | 0 | 0 | 0 | 11.316305 | 5.752854 | 35.909451 | 0 | 5.749512 | 0 | 4.390415 | 5.749512 | 19.357647 | 20.646204 | 4.565048 | 5.817221 | 6.420822 | 34.987713 | 0 | 0 | 0 | 77.76 | 13.412983 | 14.061991 | 0 | 5.749512 | 17.069159 | 11.883476 | 29.970639 | 0 | 0 | 0 | 9.786823 | 23.31176 | 1.217576 | 17.496507 | 9.390715 | 0 | 0.887407 | 3.641793 | 1.787552 | 0 | -4.094422 | 0.2 | 17 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 7 | 5 | 0 | 0 | 0 | 1 | 2.7049 | 64.5899 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC(=C(C=C1F)SCCC=CP(=O)(O)O)O |
1,702 | 11.747065 | 11.747065 | 0.013128 | -3.955479 | 0.540623 | 278.266 | 263.146 | 278.037781 | 96 | 0 | 0.325062 | -0.506689 | 0.506689 | 0.325062 | 1.176471 | 1.823529 | 2.411765 | 32.197262 | 10.336711 | 2.128565 | -2.05044 | 2.349128 | -1.996777 | 7.847096 | 0.371174 | 2.232616 | 2.410993 | 442.077327 | 12.888905 | 9.151427 | 10.862351 | 7.899665 | 5.109225 | 8.225761 | 3.612769 | 6.928469 | 2.139672 | 4.533724 | 1.310576 | 3.164004 | -0.68 | 4,418.347482 | 14.381275 | 6.306036 | 5.456056 | 102.111067 | 14.893351 | 5.749512 | 0 | 0 | 0 | 7.595762 | 8.773947 | 0 | 0 | 0 | 12.132734 | 24.974377 | 11.914764 | 15.695053 | 23.667297 | 18.395331 | 0 | 0 | 0 | 17.737127 | 11.914764 | 24.265468 | 0 | 5.749512 | 0 | 0 | 5.749512 | 7.595762 | 31.017013 | 15.364617 | 0 | 12.841643 | 29.160952 | 0 | 0 | 0 | 94.83 | 18.395331 | 13.880474 | 0 | 17.664275 | 17.737127 | 0 | 6.066367 | 18.199101 | 0 | 0 | 9.786823 | 22.325679 | 0 | 17.643073 | 9.449149 | 0 | 0.276131 | 6.364802 | 0.583969 | 0 | -5.281691 | 0.4 | 17 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 7 | 6 | 0 | 0 | 0 | 1 | 1.4577 | 65.5273 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC=C(C(=C1)O)S(=O)CCCCP(=O)(O)O |
1,703 | 10.479337 | 10.479337 | 0.228211 | -4.026592 | 0.430615 | 260.251 | 247.147 | 260.027217 | 88 | 0 | 0.348242 | -0.506785 | 0.506785 | 0.348242 | 1.3125 | 2 | 2.625 | 32.166537 | 10.337542 | 2.042624 | -2.014098 | 2.359576 | -1.780623 | 7.989862 | 0.385748 | 2.182828 | 2.346298 | 413.034986 | 12.018662 | 8.483666 | 10.19459 | 7.488982 | 4.626111 | 7.293256 | 3.078726 | 5.691801 | 1.70694 | 3.402193 | 1.027994 | 2.316257 | -0.74 | 2,914.076024 | 13.325531 | 6.108403 | 5.372939 | 98.17032 | 14.893351 | 5.749512 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 11.761885 | 18.208754 | 18.553556 | 16.465446 | 0 | 19.458399 | 19.357647 | 0 | 0 | 0 | 11.316305 | 5.752854 | 36.158597 | 0 | 5.749512 | 0 | 0 | 5.749512 | 19.357647 | 20.646204 | 4.565048 | 0 | 6.420822 | 41.05408 | 0 | 0 | 0 | 77.76 | 7.595762 | 9.671576 | 0 | 5.749512 | 12.173675 | 10.712592 | 17.837905 | 18.199101 | 6.066367 | 0 | 9.786823 | 10.479337 | 1.44341 | 17.881695 | 9.432938 | 0 | 1.790199 | 6.973345 | 1.997893 | 0 | -4.026592 | 0.2 | 16 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 6 | 5 | 0 | 0 | 0 | 1 | 2.5658 | 64.6319 | 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 | 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 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC=C(C(=C1)O)SCCC=CP(=O)(O)O |
1,704 | 5.806178 | 5.806178 | 0.364832 | 0.364832 | 0.567651 | 178.239 | 164.127 | 178.121846 | 70 | 0 | 0.220122 | -0.367773 | 0.367773 | 0.220122 | 1.307692 | 2 | 2.538462 | 15.07811 | 9.901872 | 2.163739 | -2.19827 | 2.255954 | -2.232846 | 5.99652 | 0.509517 | 2.531141 | 2.130806 | 290.736563 | 9.259149 | 7.532255 | 7.532255 | 6.25402 | 4.613306 | 4.613306 | 3.554425 | 3.554425 | 2.550154 | 2.550154 | 1.723498 | 1.723498 | -1.16 | 1,488.310777 | 8.438791 | 3.297842 | 1.775941 | 77.427949 | 11.467335 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 9.984809 | 0 | 0 | 0 | 31.256391 | 6.041841 | 11.91164 | 0 | 12.174155 | 0 | 0 | 21.452144 | 31.725127 | 0 | 11.270144 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 18.215996 | 0 | 0 | 25.683286 | 21.254953 | 0 | 0 | 0 | 76.76 | 0 | 0 | 0 | 0 | 12.001395 | 31.380326 | 5.573105 | 6.214601 | 0 | 9.984809 | 11.467335 | 0 | 0 | 8.073629 | 0 | 13.573589 | 0.372567 | 0.364832 | 5.948717 | 0 | 0 | 0.555556 | 13 | 4 | 4 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 1 | 0 | 1 | 2 | 0.5409 | 53.5838 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(=C2C=NC(=N2)N)CCC1N |
1,705 | 11.880759 | 11.880759 | 0.02285 | -3.755522 | 0.789184 | 393.222 | 384.15 | 391.957873 | 116 | 0 | 0.298262 | -0.264845 | 0.298262 | 0.264845 | 1.043478 | 1.73913 | 2.391304 | 79.918731 | 10.243764 | 2.159246 | -1.972808 | 2.174975 | -2.21636 | 9.102997 | -0.112344 | 2.794721 | 1.988717 | 1,060.191494 | 16.61252 | 11.471401 | 13.873894 | 10.842355 | 6.320094 | 8.659412 | 4.665944 | 7.143043 | 3.069017 | 4.4915 | 1.979842 | 2.856367 | -2.23 | 162,440.361008 | 15.657549 | 5.761371 | 3.25858 | 138.994784 | 0 | 0 | 5.697039 | 10.023291 | 5.90718 | 0 | 4.794537 | 18.549175 | 5.11425 | 5.11425 | 15.929944 | 42.464569 | 9.691369 | 15.9401 | 13.212334 | 43.24484 | 0 | 0 | 20.359879 | 4.895483 | 0 | 57.513169 | 0 | 0 | 15.714854 | 5.687386 | 0 | 15.929944 | 14.324977 | 14.817828 | 0 | 0 | 67.053677 | 0 | 5.697039 | 0 | 114.31 | 15.930471 | 13.212334 | 0 | 10.592523 | 16.263267 | 4.47272 | 24.265468 | 18.199101 | 0 | 31.150849 | 5.138974 | 23.160552 | 3.327555 | 15.744834 | 14.041068 | 0.525898 | -0.469439 | 10.758386 | 0 | 0 | -3.755522 | 0 | 23 | 2 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 1 | 9 | 3 | 0 | 0 | 0 | 3 | 1.1484 | 85.6692 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N |
1,706 | 12.122645 | 12.122645 | 0.045323 | -1.094993 | 0.750823 | 292.335 | 272.175 | 292.142307 | 114 | 0 | 0.335259 | -0.477638 | 0.477638 | 0.335259 | 1.095238 | 1.714286 | 2.190476 | 16.365623 | 10.021961 | 2.169542 | -2.158981 | 2.246039 | -2.225946 | 6.013028 | -0.119739 | 2.408776 | 3.102089 | 550.604641 | 15.991199 | 12.395573 | 12.395573 | 9.883448 | 6.843398 | 6.843398 | 4.749373 | 4.749373 | 3.191477 | 3.191477 | 1.973608 | 1.973608 | -2.37 | 31,670.588952 | 16.683677 | 7.422319 | 4.590672 | 123.094407 | 15.740105 | 0 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 13.847474 | 31.040744 | 12.841643 | 16.938224 | 19.490139 | 29.158437 | 0 | 0 | 5.917906 | 33.612855 | 10.633577 | 23.762553 | 0 | 0 | 10.633577 | 11.374773 | 0 | 0 | 22.890192 | 9.589074 | 5.917906 | 43.970844 | 18.199101 | 0 | 0 | 0 | 95.5 | 5.969305 | 14.383612 | 0 | 23.295717 | 24.216416 | 0 | 25.122838 | 0 | 13.847474 | 10.633577 | 5.106527 | 0 | 0 | 34.317293 | 14.287021 | 0.720144 | -1.725632 | 4.182181 | 1.381795 | 5.170531 | 0 | 0.4 | 21 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 6 | 6 | 0 | 0 | 0 | 1 | 2.7179 | 80.4067 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(CC)C(=O)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C |
1,707 | 12.514086 | 12.514086 | 0.020609 | -0.83062 | 0.164581 | 503.708 | 466.412 | 503.249415 | 190 | 0 | 0.30292 | -0.481229 | 0.481229 | 0.30292 | 0.722222 | 1.333333 | 2 | 32.166537 | 10.052985 | 2.145017 | -2.178286 | 2.216931 | -2.365317 | 7.989469 | -0.137065 | 2.894397 | 1.375861 | 1,038.435383 | 25.426228 | 20.90328 | 21.719777 | 17.58052 | 12.890327 | 13.875926 | 9.213993 | 10.307406 | 6.159501 | 7.334036 | 4.139538 | 5.111705 | -3.05 | 119,356,031.27255 | 27.536122 | 15.844349 | 11.127134 | 219.080089 | 10.423316 | 0 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 11.761885 | 85.638048 | 60.927197 | 29.531821 | 0 | 14.695602 | 23.63837 | 0 | 5.316789 | 0 | 68.724719 | 5.752854 | 101.619493 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 28.777707 | 22.430718 | 0 | 61.636106 | 89.824622 | 0 | 0 | 0 | 66.4 | 5.969305 | 9.589074 | 0 | 18.369842 | 18.594497 | 43.420413 | 16.690354 | 11.761885 | 12.132734 | 78.113193 | 5.106527 | 0 | 1.662374 | 24.745605 | 12.200404 | 3.898558 | -0.149171 | 29.200861 | 7.108035 | 0 | 0 | 0.354839 | 36 | 2 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 2 | 5 | 16 | 0 | 0 | 0 | 3 | 6.9123 | 148.4455 | 1 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CSC2=CC=C(C=C2)CC3=CC=CC=C3 |
1,708 | 8.884295 | 8.884295 | 0.557407 | -1.351218 | 0.64584 | 194.115 | 178.995 | 194.093437 | 70 | 0 | 0.487917 | -0.423177 | 0.487917 | 0.423177 | 1 | 1.461538 | 1.769231 | 28.331462 | 9.805193 | 2.169182 | -2.160558 | 1.998702 | -2.391959 | 6.882907 | 0.425548 | 2.028259 | 2.942869 | 276.66133 | 10.060478 | 8.281179 | 9.281179 | 5.909702 | 4.37644 | 7.87644 | 4.245677 | 9.323028 | 2.074851 | 4.140236 | 1.155252 | 2.321919 | -0.578182 | 608.477849 | 10.502322 | 3.655588 | 2.687973 | 80.388288 | 10.048045 | 0 | 0 | 0 | 0 | 7.118392 | 0 | 0 | 0 | 0 | 49.093228 | 5.462803 | 0 | 8.073872 | 10.048045 | 25.841794 | 0 | 0 | 0 | 19.641034 | 0 | 24.265468 | 0 | 0 | 10.649529 | 0 | 0 | 0 | 25.24031 | 0 | 0 | 0 | 24.265468 | 19.641034 | 0 | 0 | 40.46 | 15.192265 | 0 | 0 | 0 | 5.462803 | 0 | 5.186726 | 12.132734 | 12.132734 | 19.641034 | 10.048045 | 0 | 0 | 0 | 19.099053 | 0.557407 | 0 | 7.526281 | 0 | 6.783872 | -2.605502 | 0.333333 | 13 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | -0.0884 | 59.2476 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | B(C1=CC=C(C=C1)[Si](C)(C)C)(O)O |
1,709 | 13.058248 | 13.058248 | 0.025575 | -0.995925 | 0.377606 | 450.538 | 424.33 | 450.194343 | 170 | 0 | 0.335181 | -0.477639 | 0.477639 | 0.335181 | 0.970588 | 1.705882 | 2.470588 | 16.365597 | 9.667573 | 2.337059 | -2.37313 | 2.454301 | -2.271981 | 6.043477 | 0.069645 | 2.836267 | 1.493092 | 1,406.83927 | 23.871668 | 19.208041 | 19.208041 | 16.3145 | 11.455589 | 11.455589 | 9.575153 | 9.575153 | 6.880027 | 6.880027 | 4.928196 | 4.928196 | -3.99 | 55,478,115.989656 | 21.834748 | 8.413956 | 4.052502 | 198.02775 | 10.423316 | 0 | 0 | 0 | 5.90718 | 5.969305 | 9.778516 | 4.794537 | 0 | 0 | 38.112943 | 83.477925 | 28.751812 | 11.080152 | 14.695602 | 28.466796 | 0 | 4.983979 | 0 | 38.022014 | 5.316789 | 106.810506 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 21.966991 | 5.41499 | 0 | 70.013356 | 78.993248 | 0 | 10.902925 | 0 | 79.29 | 5.969305 | 9.589074 | 0 | 22.803528 | 11.250838 | 29.30802 | 23.259637 | 12.132734 | 36.528679 | 42.347343 | 5.106527 | 0 | 0 | 28.80873 | 13.078156 | 5.919175 | -1.044655 | 22.473272 | 4.006503 | 4.508818 | 0 | 0.206897 | 34 | 2 | 5 | 1 | 0 | 1 | 3 | 1 | 4 | 3 | 2 | 5 | 4 | 0 | 0 | 0 | 5 | 6.3886 | 133.6425 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C |
1,710 | 12.521702 | 12.521702 | 0.111123 | -3.747531 | 0.464964 | 449.517 | 434.397 | 449.061631 | 154 | 0 | 0.275526 | -0.380728 | 0.380728 | 0.275526 | 0.967742 | 1.806452 | 2.580645 | 32.233289 | 10.140384 | 2.191922 | -2.093729 | 2.183572 | -2.250858 | 7.923207 | -0.112289 | 3.361284 | 1.373642 | 1,529.690607 | 21.424074 | 15.940842 | 17.573835 | 15.00997 | 9.27419 | 11.637006 | 6.754215 | 9.291386 | 4.796924 | 7.027342 | 3.312811 | 5.179914 | -3.63 | 19,964,091.219662 | 19.340425 | 7.563874 | 3.664918 | 180.623652 | 5.316789 | 5.817863 | 0 | 0 | 15.930471 | 0 | 9.516632 | 23.378159 | 0 | 11.336786 | 6.066367 | 48.530937 | 29.220741 | 25.979874 | 13.212334 | 54.562231 | 0 | 9.967957 | 4.992405 | 4.895483 | 16.58364 | 76.880567 | 0 | 0 | 20.614764 | 11.505249 | 0 | 11.336786 | 30.83769 | 14.817828 | 0 | 0 | 76.192575 | 0 | 15.789725 | 0 | 113.41 | 10.023291 | 13.212334 | 0 | 23.165282 | 16.617721 | 15.435271 | 29.666364 | 41.908742 | 6.066367 | 24.999245 | 0 | 28.416243 | 1.474769 | 24.941658 | 4.651226 | 3.831699 | -0.02796 | 14.930201 | 1.511214 | 0.268481 | -3.747531 | 0.047619 | 31 | 2 | 8 | 0 | 1 | 1 | 2 | 2 | 4 | 7 | 2 | 10 | 6 | 0 | 0 | 0 | 5 | 1.9147 | 118.7932 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC3=C4C(=NC3=O)C=CC5=C4SC=N5 |
1,711 | 5.399506 | 5.399506 | 0.280315 | 0.280315 | 0.799035 | 309.325 | 294.205 | 309.111341 | 116 | 0 | 0.2308 | -0.496741 | 0.496741 | 0.2308 | 1.086957 | 2 | 2.913043 | 16.696736 | 10.157577 | 2.130068 | -2.095777 | 2.325254 | -2.023915 | 5.894394 | 0.173632 | 3.067743 | 1.598776 | 866.826561 | 15.648054 | 12.574838 | 12.574838 | 11.330831 | 7.244757 | 7.244757 | 5.146522 | 5.146522 | 3.739434 | 3.739434 | 2.540282 | 2.540282 | -3.02 | 415,096.329121 | 13.629749 | 5.641236 | 2.588413 | 132.588951 | 19.527377 | 17.894695 | 11.499024 | 6.792942 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 6.066367 | 35.895287 | 11.930981 | 12.626498 | 14.210589 | 16.720788 | 0 | 9.967957 | 0 | 6.544756 | 19.219528 | 48.288974 | 0 | 17.248535 | 19.527377 | 5.817863 | 17.248535 | 0 | 23.870697 | 6.544756 | 0 | 5.563451 | 42.725522 | 0 | 10.902925 | 0 | 65.5 | 0 | 0 | 0 | 6.792942 | 6.544756 | 39.532775 | 0 | 13.437118 | 36.398202 | 15.284746 | 14.210589 | 15.998472 | 0 | 8.612436 | 4.267096 | 1.956384 | 3.106003 | 11.625096 | 1.552369 | 0.905279 | 1.643532 | 0.176471 | 23 | 1 | 6 | 0 | 1 | 1 | 2 | 1 | 3 | 6 | 1 | 6 | 4 | 0 | 0 | 0 | 4 | 2.9792 | 85.9817 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 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 | COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4 |
1,712 | 5.374377 | 5.374377 | 0.64725 | 0.64725 | 0.711707 | 327.409 | 310.273 | 327.104148 | 118 | 0 | 0.162416 | -0.492842 | 0.492842 | 0.162416 | 1 | 1.782609 | 2.521739 | 32.166408 | 10.16879 | 2.107253 | -2.120656 | 2.341495 | -1.976186 | 7.982163 | 0.355521 | 2.606118 | 2.060252 | 839.18147 | 16.23384 | 13.160624 | 13.977121 | 11.245045 | 7.026796 | 8.251541 | 4.803572 | 5.683225 | 3.473128 | 4.198467 | 2.320235 | 2.779703 | -2.47 | 230,002.923641 | 15.42663 | 6.74536 | 3.167297 | 138.604347 | 14.790515 | 12.145183 | 11.499024 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 11.761885 | 6.066367 | 30.521237 | 22.035461 | 19.736296 | 9.473726 | 34.170059 | 0 | 9.967957 | 0 | 4.895483 | 25.792153 | 42.725522 | 0 | 11.499024 | 14.790515 | 11.505249 | 11.499024 | 11.761885 | 30.443321 | 0 | 0 | 0 | 47.621006 | 0 | 10.902925 | 0 | 56.27 | 0 | 0 | 0 | 0 | 11.499024 | 22.408174 | 11.222804 | 25.98148 | 24.265468 | 33.673249 | 9.473726 | 10.698556 | 1.698868 | 9.861225 | 4.224326 | 1.771117 | 2.026806 | 11.907768 | 3.588636 | 0 | 3.222699 | 0.176471 | 23 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 1 | 6 | 5 | 0 | 0 | 0 | 3 | 4.1125 | 94.1477 | 0 | 0 | 0 | 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 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC |
1,713 | 12.922061 | 12.922061 | 0.275629 | 0.275629 | 0.684779 | 424.61 | 392.354 | 424.218449 | 160 | 0 | 0.223685 | -0.496755 | 0.496755 | 0.223685 | 1.1 | 1.9 | 2.666667 | 32.166536 | 9.899589 | 2.227479 | -2.320991 | 2.304196 | -2.382944 | 7.989773 | -0.13152 | 3.007705 | 1.236322 | 834.297198 | 20.760938 | 17.886392 | 18.702889 | 14.707841 | 11.048164 | 12.033763 | 8.362148 | 9.498898 | 6.316585 | 7.412559 | 4.483979 | 5.488703 | -1.98 | 10,116,043.064042 | 21.259607 | 10.36067 | 5.58178 | 184.138927 | 14.536682 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 11.761885 | 30.331835 | 67.595888 | 36.703428 | 7.109798 | 9.5314 | 17.669065 | 0 | 9.799819 | 5.917906 | 37.123526 | 39.041677 | 59.65784 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.761885 | 54.748676 | 17.760115 | 5.917906 | 30.389368 | 53.42642 | 0 | 0 | 0 | 32.78 | 0 | 4.794537 | 0 | 5.90718 | 12.965578 | 43.599297 | 35.284851 | 7.109798 | 22.728162 | 47.364479 | 4.736863 | 5.370335 | 1.837026 | 18.695389 | 0 | 2.647221 | 2.864654 | 17.011984 | 4.266334 | 4.615071 | 1.691985 | 0.48 | 30 | 0 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 0 | 5 | 6 | 0 | 1 | 1 | 4 | 4.4743 | 123.062 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4 |
1,714 | 12.675279 | 12.675279 | 0.026175 | -4.068572 | 0.420158 | 428.419 | 408.259 | 428.088951 | 158 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.103448 | 1.724138 | 2.241379 | 32.233428 | 10.112279 | 2.390134 | -2.206968 | 2.260313 | -2.409824 | 7.887936 | -0.141451 | 3.153907 | 2.141698 | 911.336186 | 21.76722 | 15.146228 | 15.962725 | 13.534618 | 8.639218 | 10.079281 | 6.433096 | 8.323651 | 4.462142 | 6.38454 | 2.955093 | 4.605965 | -2.99 | 1,977,373.262929 | 22.300704 | 9.006601 | 5.294601 | 165.539197 | 20.636371 | 12.083682 | 0 | 10.023291 | 5.90718 | 17.907916 | 14.383612 | 13.212334 | 4.305216 | 0 | 0 | 43.527933 | 18.52903 | 4.895483 | 42.915528 | 33.838387 | 0 | 9.622005 | 0 | 42.662452 | 6.544756 | 29.82892 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 70.486129 | 24.406903 | 0 | 36.041275 | 29.160952 | 0 | 0 | 0 | 178.38 | 52.34289 | 32.702473 | 0 | 29.845335 | 6.420822 | 16.43795 | 12.132734 | 0 | 0 | 5.316789 | 10.213055 | 26.250132 | 0 | 44.995548 | 29.082687 | -0.026175 | -4.64477 | 2.049643 | -0.129969 | 0.074808 | -4.068572 | 0.411765 | 29 | 4 | 11 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 4 | 12 | 9 | 0 | 1 | 1 | 2 | -0.0279 | 96.7514 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O |
1,715 | 13.164785 | 13.164785 | 0.04744 | -0.855064 | 0.308491 | 581.714 | 538.37 | 581.321334 | 228 | 0 | 0.407621 | -0.444684 | 0.444684 | 0.407621 | 0.880952 | 1.47619 | 2.095238 | 16.551325 | 10.025491 | 2.350506 | -2.255989 | 2.133687 | -2.520303 | 5.939814 | -0.127175 | 3.282454 | 1.515798 | 1,160.92082 | 30.484552 | 24.876568 | 24.876568 | 20.083428 | 14.434803 | 14.434803 | 11.512178 | 11.512178 | 6.729567 | 6.729567 | 4.79868 | 4.79868 | -3.99 | 1,367,517,901.089052 | 32.523624 | 16.451935 | 11.478467 | 247.283756 | 25.424092 | 25.297446 | 5.783245 | 5.90718 | 0 | 12.18648 | 19.472963 | 9.589074 | 0 | 0 | 58.026784 | 47.937092 | 31.525041 | 6.544756 | 28.651875 | 23.876905 | 0 | 25.834254 | 11.835812 | 71.875878 | 19.634269 | 65.98516 | 0 | 0 | 15.950366 | 9.589074 | 0 | 0 | 71.520585 | 32.276564 | 11.835812 | 51.663495 | 54.858257 | 0 | 0 | 0 | 138.96 | 30.177342 | 19.178149 | 0 | 37.501512 | 31.849062 | 11.126903 | 0 | 24.526421 | 49.079219 | 34.781819 | 9.473726 | 10.661707 | 0 | 56.817915 | 8.392942 | 1.667059 | -0.144524 | 11.097201 | 3.057144 | 9.117223 | 0 | 0.516129 | 42 | 3 | 11 | 0 | 1 | 1 | 1 | 1 | 2 | 8 | 3 | 11 | 14 | 0 | 1 | 1 | 3 | 3.4331 | 157.1841 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=NC=C2)NC(=O)OCC3=CC=CC=C3 |
1,716 | 12.033114 | 12.033114 | 0.055938 | -0.505993 | 0.34379 | 312.329 | 296.201 | 312.12224 | 118 | 0 | 0.343024 | -0.422938 | 0.422938 | 0.343024 | 1 | 1.608696 | 2.130435 | 16.535875 | 10.181206 | 2.083621 | -2.061392 | 2.181817 | -2.213978 | 5.916865 | -0.113742 | 2.485692 | 2.034707 | 732.925594 | 16.819626 | 12.445461 | 12.445461 | 10.935561 | 6.733795 | 6.733795 | 4.678626 | 4.678626 | 2.74644 | 2.74644 | 1.796657 | 1.796657 | -3.35 | 119,591.63601 | 16.028029 | 7.078138 | 4.849991 | 132.509821 | 21.520987 | 5.749512 | 5.959555 | 5.90718 | 0 | 5.969305 | 4.794537 | 9.786942 | 0 | 0 | 0 | 48.530937 | 12.611123 | 11.250838 | 14.325937 | 29.210812 | 0 | 0 | 16.45974 | 6.923737 | 5.316789 | 54.094388 | 0 | 5.749512 | 21.520987 | 11.374773 | 5.749512 | 0 | 17.83604 | 4.794537 | 0 | 17.281726 | 53.523341 | 0 | 0 | 0 | 119.8 | 5.969305 | 9.589074 | 0 | 11.866734 | 22.687736 | 0 | 6.923737 | 48.530937 | 0 | 10.309193 | 16.204198 | 5.244521 | 0 | 26.829818 | 2.626489 | 12.086332 | -0.360069 | 12.822979 | 0 | 1.416596 | 0 | 0.0625 | 23 | 5 | 7 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 7 | 4 | 0 | 0 | 0 | 2 | 1.7691 | 87.616 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N |
1,717 | 12.239074 | 12.239074 | 0.11143 | -4.495202 | 0.444376 | 216.237 | 207.165 | 216.036877 | 76 | 0 | 0.306084 | -0.383682 | 0.383682 | 0.306084 | 1.357143 | 1.857143 | 2.214286 | 32.253524 | 10.137485 | 2.079774 | -1.994911 | 2.084132 | -2.10329 | 7.850628 | 0.55084 | 2.016311 | 2.895414 | 438.914013 | 10.767585 | 7.196567 | 8.013064 | 6.382829 | 3.739908 | 5.292531 | 2.793777 | 4.160133 | 1.604012 | 2.282157 | 0.979606 | 1.57021 | -1.43 | 911.372575 | 10.649554 | 3.748517 | 3.13585 | 81.27296 | 5.733667 | 11.588473 | 0 | 0 | 0 | 10.223208 | 5.409284 | 0 | 8.417797 | 3.885759 | 24.265468 | 5.563451 | 5.563451 | 0 | 12.303556 | 16.058828 | 5.409284 | 0 | 5.733667 | 5.752854 | 0 | 35.392371 | 0 | 0 | 5.733667 | 3.885759 | 0 | 0 | 14.253417 | 15.976061 | 5.409284 | 11.126903 | 24.265468 | 0 | 0 | 0 | 84.01 | 15.976061 | 12.303556 | 0 | 5.83562 | 11.126903 | 0 | 24.265468 | 0 | 0 | 0 | 11.142951 | 32.810774 | 0 | 0 | 7.071218 | 5.989913 | -0.759064 | 5.799028 | 0 | 0 | -4.495202 | 0.125 | 14 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 6 | 3 | 0 | 0 | 0 | 1 | 0.76997 | 51.1899 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N |
1,718 | 11.62095 | 11.62095 | 0.366944 | -0.366944 | 0.510436 | 212.208 | 204.144 | 212.058577 | 78 | 0 | 0.258269 | -0.398225 | 0.398225 | 0.258269 | 0.9375 | 1.625 | 2.375 | 16.170363 | 9.942578 | 2.243191 | -2.165637 | 2.295394 | -2.341989 | 6.262181 | 0.084477 | 2.273821 | 2.574905 | 626.503974 | 11.284093 | 8.280598 | 8.280598 | 7.681541 | 4.851624 | 4.851624 | 3.713732 | 3.713732 | 2.790672 | 2.790672 | 2.045493 | 2.045493 | -2.36 | 6,293.936023 | 8.909124 | 2.820796 | 0.981579 | 91.049918 | 5.733667 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 12.132734 | 18.199101 | 27.586738 | 0 | 9.589074 | 28.274194 | 0 | 5.316789 | 0 | 0 | 5.733667 | 41.458738 | 0 | 0 | 11.050456 | 5.687386 | 0 | 0 | 11.814359 | 0 | 0 | 20.715977 | 30.331835 | 0 | 10.772448 | 0 | 72.19 | 0 | 9.589074 | 0 | 11.814359 | 22.200513 | 5.386224 | 0 | 24.265468 | 6.066367 | 5.316789 | 5.733667 | 0 | 0 | 23.241901 | 3.693832 | 7.391867 | -0.733889 | 8.572955 | 0 | 0 | 0 | 0 | 16 | 3 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 2 | 4 | 0 | 0 | 0 | 0 | 3 | 1.3056 | 60.1571 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N |
1,719 | 11.127726 | 11.127726 | 0.461191 | -1.619491 | 0.309935 | 290.272 | 272.128 | 290.111401 | 114 | 0 | 0.370386 | -0.478259 | 0.478259 | 0.370386 | 1.5 | 2.1 | 2.55 | 16.531542 | 9.923943 | 2.417234 | -2.380603 | 2.21455 | -2.615445 | 5.844228 | -0.145433 | 2.378283 | 3.036406 | 411.575821 | 15.447229 | 10.762158 | 10.762158 | 9.272963 | 5.889906 | 5.889906 | 4.462709 | 4.462709 | 2.874094 | 2.874094 | 1.900533 | 1.900533 | -1.68 | 17,420.921038 | 16.374585 | 6.659114 | 3.666866 | 114.196515 | 36.213429 | 18.311899 | 0 | 11.666345 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.07602 | 6.923737 | 18.690564 | 34.752047 | 11.876485 | 0 | 5.316789 | 5.733667 | 37.319318 | 6.606882 | 11.835185 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 69.305057 | 14.325937 | 0 | 6.923737 | 11.835185 | 0 | 0 | 0 | 162.34 | 54.638113 | 19.802129 | 0 | 0 | 0 | 6.07602 | 6.923737 | 0 | 0 | 5.316789 | 20.683585 | 5.062269 | 0 | 22.034355 | 39.463858 | 5.735574 | -2.344798 | -1.864729 | -3.382398 | 0.462535 | 0 | 0.636364 | 20 | 7 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 9 | 5 | 0 | 0 | 0 | 1 | -3.1002 | 65.2713 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(OC1C(C(CO)O)O)C(=O)O)N |
1,720 | 12.25754 | 12.25754 | 0.313345 | -5.299685 | 0.556308 | 353.086 | 345.022 | 352.978958 | 120 | 0 | 0.48094 | -0.383281 | 0.48094 | 0.383281 | 1.285714 | 1.857143 | 2.285714 | 31.270249 | 10.307407 | 2.355319 | -2.129812 | 2.574344 | -2.134768 | 7.602276 | -0.144458 | 2.222105 | 2.815256 | 618.113772 | 16.474691 | 9.759189 | 11.548043 | 9.30126 | 4.728416 | 7.754158 | 3.416066 | 6.245728 | 1.744313 | 3.876057 | 0.976846 | 2.542933 | -1.07 | 14,845.883153 | 17.980176 | 5.969162 | 6.05691 | 114.146093 | 20.413902 | 5.817863 | 0 | 5.824404 | 0 | 21.821693 | 4.523747 | 19.098054 | 17.481877 | 0 | 0 | 0 | 11.760295 | 6.606882 | 45.815955 | 21.463257 | 0 | 9.967957 | 0 | 12.78318 | 5.733667 | 17.5847 | 0 | 0 | 5.733667 | 18.989108 | 0 | 15.645394 | 24.648192 | 30.747656 | 0 | 11.387856 | 6.196844 | 0 | 0 | 0 | 165.09 | 40.070842 | 22.301342 | 0 | 5.563451 | 6.196844 | 0 | 0 | 0 | 0 | 18.802336 | 20.413902 | 65.847939 | 0 | 31.449775 | 0 | 4.8645 | -2.212127 | 0 | -4.244103 | -0.905012 | -10.439861 | 0.333333 | 21 | 5 | 10 | 0 | 0 | 0 | 0 | 1 | 1 | 7 | 4 | 15 | 5 | 0 | 0 | 0 | 1 | 0.8039 | 59.1898 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 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 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=NC(=N1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O |
1,721 | 14.132316 | 14.132316 | 0.24187 | -5.217097 | 0.416435 | 426.435 | 408.291 | 426.102512 | 154 | 0 | 0.447306 | -0.397791 | 0.447306 | 0.397791 | 1.068966 | 1.758621 | 2.448276 | 32.166492 | 10.032329 | 2.538106 | -2.247238 | 2.370955 | -2.415542 | 7.972905 | -0.35785 | 2.632348 | 1.792592 | 1,054.566024 | 21.396977 | 15.294763 | 16.111259 | 13.519876 | 8.538872 | 9.693573 | 6.586553 | 7.572152 | 4.550895 | 5.581151 | 2.961248 | 4.047084 | -2.36 | 1,921,140.105234 | 21.351296 | 7.811799 | 4.167015 | 167.92813 | 15.946722 | 5.817221 | 0 | 0 | 5.787111 | 6.176299 | 4.983979 | 4.390415 | 24.93313 | 0 | 24.265468 | 30.68629 | 34.013924 | 10.902925 | 27.774715 | 28.352196 | 0 | 4.983979 | 0 | 30.392854 | 5.733667 | 70.666073 | 0 | 0 | 5.733667 | 23.249046 | 0 | 11.761885 | 21.373332 | 17.292818 | 12.740958 | 22.384282 | 42.464569 | 0 | 10.902925 | 0 | 79.37 | 23.344082 | 27.774715 | 0 | 16.826464 | 28.090385 | 12.132734 | 23.894619 | 25.122838 | 0 | 4.983979 | 5.733667 | 52.582223 | 1.342054 | 4.371912 | 19.067878 | 7.991452 | -3.742995 | 9.514864 | -5.217097 | 1.756376 | 0 | 0.25 | 29 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 3 | 9 | 5 | 0 | 0 | 0 | 3 | 4.39762 | 104.462 | 0 | 2 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=C2C(=N1)C=CC=C2F)N)CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O |
1,722 | 12.973483 | 12.973483 | 0.161418 | -0.903476 | 0.24108 | 531.697 | 490.369 | 531.309707 | 208 | 0 | 0.257756 | -0.483229 | 0.483229 | 0.257756 | 0.897436 | 1.564103 | 2.205128 | 16.483322 | 9.921536 | 2.267524 | -2.290196 | 2.221153 | -2.491181 | 5.947297 | -0.124334 | 2.878681 | 1.719792 | 1,208.843582 | 28.363232 | 23.31534 | 23.31534 | 18.617101 | 13.487722 | 13.487722 | 10.601785 | 10.601785 | 6.631616 | 6.631616 | 4.751815 | 4.751815 | -3.84 | 287,355,680.315931 | 29.712088 | 14.351121 | 9.445283 | 231.325219 | 26.210635 | 5.749512 | 6.606882 | 0 | 11.814359 | 0 | 9.589074 | 0 | 0 | 0 | 68.444778 | 73.917301 | 17.292679 | 12.145807 | 19.432465 | 17.501746 | 0 | 10.633577 | 5.917906 | 65.145062 | 12.340549 | 95.050211 | 0 | 5.749512 | 21.104108 | 5.687386 | 5.749512 | 0 | 41.715417 | 11.215359 | 19.76538 | 53.737461 | 72.796405 | 0 | 0 | 0 | 113.68 | 12.145807 | 14.695602 | 0 | 36.80181 | 29.841993 | 16.690354 | 0 | 24.265468 | 62.378411 | 24.481052 | 10.47053 | 5.844295 | 0 | 25.922728 | 17.421172 | 9.732496 | 0.414779 | 21.485499 | 0.488656 | 7.857043 | 0 | 0.375 | 39 | 5 | 7 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 4 | 7 | 13 | 0 | 0 | 0 | 3 | 4.58764 | 155.6751 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC(=CC=C3)N)O |
1,723 | 7.042816 | 7.042816 | 0.069444 | 0.069444 | 0.298626 | 135.17 | 126.098 | 135.079647 | 52 | 0 | 0.122276 | -0.398728 | 0.398728 | 0.122276 | 1.2 | 1.7 | 2.1 | 14.691853 | 10.175221 | 1.919217 | -1.960331 | 2.030082 | -2.099726 | 5.946167 | 1.424971 | 1.884505 | 3.003401 | 237.533061 | 7.560478 | 5.464102 | 5.464102 | 4.698377 | 2.898717 | 2.898717 | 2.035684 | 2.035684 | 1.221688 | 1.221688 | 0.662678 | 0.662678 | -1.51 | 180.912515 | 6.607786 | 2.389633 | 1.253905 | 59.161478 | 11.467335 | 5.83562 | 0 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 0 | 0 | 24.265468 | 11.250838 | 0 | 0 | 11.523006 | 5.409284 | 0 | 5.733667 | 0 | 5.733667 | 29.82892 | 0 | 0 | 11.467335 | 5.687386 | 0 | 0 | 5.83562 | 0 | 5.409284 | 5.563451 | 24.265468 | 0 | 0 | 0 | 75.89 | 0 | 0 | 0 | 5.83562 | 11.250838 | 0 | 0 | 24.265468 | 0 | 0 | 16.876619 | 0 | 0 | 0 | 7.042816 | 12.009962 | 0.069444 | 6.877778 | 0 | 0 | 0 | 0 | 10 | 5 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 3 | 3 | 1 | 0 | 0 | 0 | 1 | 0.55287 | 41.8705 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=N)N)N |
1,724 | 10.159697 | 10.159697 | 0.0375 | -3.750965 | 0.388774 | 153.118 | 141.022 | 153.05548 | 56 | 0 | 0.325063 | -0.330473 | 0.330473 | 0.325063 | 1.333333 | 1.888889 | 2.222222 | 31.190889 | 10.343324 | 2.097357 | -1.998853 | 2.344809 | -1.991774 | 7.512444 | 0.370995 | 1.634374 | 3.181772 | 110.380375 | 7.328427 | 5.155666 | 6.050094 | 4.06066 | 2.80705 | 4.604654 | 1.884073 | 3.660655 | 0.903525 | 1.802327 | 0.462112 | 1.097661 | 0.11 | 60.471844 | 9.11 | 4.011047 | 8.11 | 54.225376 | 15.520491 | 0 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 0 | 19.3864 | 6.16191 | 0 | 14.351871 | 7.595762 | 0 | 0 | 5.733667 | 12.841643 | 12.706666 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.595762 | 22.49349 | 4.565048 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 83.55 | 7.595762 | 4.565048 | 0 | 6.16191 | 19.3864 | 0 | 0 | 0 | 0 | 0 | 15.520491 | 10.159697 | 0 | 16.629133 | 0 | 5.104905 | 0 | 0 | 1.162785 | 0.5 | -3.750965 | 1 | 9 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -0.097 | 35.1995 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C(CCP(=O)(O)O)CN |
1,725 | 5.317778 | 5.317778 | 0.759259 | 0.759259 | 0.512651 | 94.117 | 88.069 | 94.053098 | 36 | 0 | 0.034436 | -0.398639 | 0.398639 | 0.034436 | 1.285714 | 1.857143 | 2.142857 | 14.637978 | 10.433013 | 1.727514 | -1.827829 | 1.923364 | -1.808029 | 5.330334 | 1.332778 | 1.685616 | 3.021465 | 136.007504 | 5.112884 | 3.833965 | 3.833965 | 3.393847 | 2.04909 | 2.04909 | 1.280547 | 1.280547 | 0.706104 | 0.706104 | 0.363445 | 0.363445 | -1.05 | 47.197253 | 4.118067 | 1.598931 | 0.891825 | 41.990942 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 0 | 12.132734 | 18.081073 | 0 | 0 | 5.687386 | 0 | 4.983979 | 0 | 0 | 5.733667 | 24.526421 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 24.526421 | 0 | 0 | 0 | 38.91 | 0 | 0 | 0 | 0 | 0 | 5.687386 | 0 | 24.526421 | 0 | 4.983979 | 5.733667 | 0 | 0 | 3.765556 | 0 | 6.077037 | 0 | 3.5 | 3.324074 | 0 | 0 | 0 | 7 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0.6638 | 28.6494 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=CN=CC=C1N |
1,726 | 12.472217 | 12.472217 | 0.01591 | -0.402933 | 0.675186 | 344.451 | 316.227 | 344.198759 | 136 | 0 | 0.307647 | -0.422937 | 0.422937 | 0.307647 | 0.96 | 1.68 | 2.4 | 16.540335 | 9.470933 | 2.593963 | -2.565331 | 2.644873 | -2.508683 | 5.970961 | -0.142346 | 2.857007 | 1.723752 | 690.009619 | 17.982763 | 15.521898 | 15.521898 | 11.770528 | 9.757149 | 9.757149 | 9.075474 | 9.075474 | 8.02608 | 8.02608 | 6.698945 | 6.698945 | -1.45 | 492,613.663459 | 16.988497 | 5.521598 | 2.285481 | 148.923277 | 4.736863 | 5.783245 | 11.54241 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 13.847474 | 67.266743 | 25.180371 | 0 | 19.120475 | 17.535795 | 0 | 0 | 28.583699 | 72.137785 | 0 | 11.332269 | 0 | 0 | 0 | 0 | 0 | 0 | 17.535795 | 19.120475 | 28.583699 | 72.137785 | 11.332269 | 0 | 0 | 0 | 60.44 | 5.969305 | 14.383612 | 0 | 16.613226 | 35.71695 | 50.518856 | 6.923737 | 0 | 0 | 13.847474 | 4.736863 | 5.378418 | 0 | 36.356902 | 0 | 0.892964 | 1.936658 | 0 | 6.940289 | 5.828102 | 0 | 0.761905 | 25 | 0 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 0 | 4 | 1 | 3 | 0 | 3 | 4 | 3.9782 | 92.426 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C |
1,727 | 12.43474 | 12.43474 | 0.062186 | -0.062186 | 0.73242 | 316.441 | 288.217 | 316.203845 | 126 | 0 | 0.196845 | -0.493055 | 0.493055 | 0.196845 | 0.913043 | 1.652174 | 2.391304 | 16.473 | 9.470965 | 2.592596 | -2.565678 | 2.644373 | -2.507778 | 5.951663 | -0.132587 | 2.83448 | 1.734371 | 604.008044 | 16.405413 | 14.61365 | 14.61365 | 10.914686 | 9.257149 | 9.257149 | 8.685954 | 8.685954 | 7.984413 | 7.984413 | 6.673733 | 6.673733 | -1.12 | 221,834.893454 | 15.410174 | 4.937891 | 1.882389 | 138.396813 | 4.736863 | 5.783245 | 11.54241 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 13.847474 | 67.266743 | 18.256634 | 7.109798 | 14.325937 | 11.56649 | 0 | 0 | 28.583699 | 65.214047 | 7.109798 | 11.332269 | 0 | 0 | 0 | 0 | 0 | 0 | 18.676287 | 14.325937 | 28.583699 | 65.214047 | 11.332269 | 0 | 0 | 0 | 43.37 | 0 | 9.589074 | 0 | 16.613226 | 35.71695 | 44.945751 | 5.573105 | 7.109798 | 0 | 13.847474 | 4.736863 | 5.517307 | 0 | 24.666277 | 0 | 1.326904 | 3.191182 | 0 | 7.731287 | 4.589228 | 1.644482 | 0.8 | 23 | 0 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 1 | 3 | 0 | 3 | 4 | 4.0615 | 87.669 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)OC |
1,728 | 10.38571 | 10.38571 | 0.326173 | -1.321937 | 0.809439 | 357.158 | 352.118 | 357.96845 | 54 | 0 | null | null | null | null | 1.363636 | 1.909091 | 2.272727 | null | null | null | null | null | null | null | null | 2.045606 | 2.913802 | 257.648013 | 8.267585 | 5.749934 | 12.003593 | 5.236382 | 3.119913 | 12.63714 | 2.135707 | 8.694004 | 1.35519 | 7.095482 | 0.73641 | 3.908819 | -0.084935 | 335.47939 | 9.006681 | 4.06981 | 2.45238 | 80.055917 | 0 | 0 | 0 | 0 | 0 | 80.360413 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.240645 | 17.290848 | 0 | 0 | 0 | 0 | 0 | 29.82892 | 0 | 0 | 3.072205 | 0 | 0 | 8.249337 | 11.075833 | 23.339581 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 37.3 | 29.308886 | 4.794537 | 0 | 0 | 5.563451 | 3.072205 | 0 | 24.265468 | 0 | 0 | 13.355864 | 1.149691 | -1.321937 | 10.38571 | 8.533565 | 0.326173 | -0.886306 | 6.801698 | 0 | 0 | 5.733629 | 0 | 11 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 1.2464 | 38.8883 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=O)O)[Hg]Cl |
1,729 | 8.808148 | 8.808148 | 0.011019 | -0.100309 | 0.582568 | 144.557 | 139.517 | 143.997807 | 48 | 0 | 0.137354 | -0.507821 | 0.507821 | 0.137354 | 1.222222 | 1.888889 | 2.333333 | 35.495691 | 10.310422 | 1.954373 | -1.938403 | 2.256194 | -1.660881 | 6.315233 | 0.450545 | 1.796568 | 3.171678 | 222.297887 | 6.853371 | 4.504442 | 5.260371 | 4.198377 | 2.37423 | 2.752194 | 1.635714 | 2.042915 | 0.929718 | 1.249331 | 0.501058 | 0.618606 | -0.89 | 104.200919 | 6.233305 | 2.150423 | 1.265969 | 57.323137 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 12.132734 | 6.066367 | 5.022633 | 10.213055 | 11.60094 | 0 | 0 | 0 | 0 | 0 | 23.221735 | 0 | 11.499024 | 0 | 0 | 11.499024 | 11.60094 | 10.213055 | 0 | 0 | 0 | 18.199101 | 5.022633 | 0 | 0 | 40.46 | 0 | 0 | 0 | 16.521657 | 0 | 0 | 18.199101 | 0 | 0 | 0 | 21.813995 | 0 | 5.419537 | 0 | 17.77034 | 0 | -0.08929 | 4.010525 | 0 | 0 | 0 | 0 | 9 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 1.7512 | 34.7816 | 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 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1O)O)Cl |
1,730 | 8.878858 | 8.878858 | 0.261019 | 0.261019 | 0.589767 | 142.585 | 135.529 | 142.018543 | 48 | 0 | 0.115445 | -0.507955 | 0.507955 | 0.115445 | 1.444444 | 2.111111 | 2.555556 | 35.495691 | 10.218601 | 1.924981 | -1.949884 | 2.186566 | -1.714622 | 6.308719 | 0.474672 | 1.796568 | 3.171678 | 220.156178 | 6.853371 | 5.057229 | 5.813158 | 4.198377 | 2.650623 | 3.028587 | 1.933487 | 2.340687 | 1.141527 | 1.565607 | 0.628871 | 0.746419 | -0.69 | 104.200919 | 6.430337 | 2.275364 | 1.360161 | 58.893845 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 30.68629 | 5.022633 | 0 | 5.106527 | 11.60094 | 0 | 0 | 0 | 6.923737 | 0 | 28.785186 | 0 | 5.749512 | 0 | 0 | 5.749512 | 11.60094 | 5.106527 | 0 | 6.923737 | 5.563451 | 18.199101 | 5.022633 | 0 | 0 | 20.23 | 0 | 0 | 0 | 5.749512 | 5.022633 | 5.563451 | 0 | 18.199101 | 6.923737 | 0 | 16.707467 | 0 | 5.669537 | 0 | 9.566636 | 0.899691 | 0.261019 | 4.864969 | 0 | 1.849259 | 0 | 0.142857 | 9 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 2.35402 | 37.8538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C=CC(=C1)O)Cl |
1,731 | 8.926447 | 8.926447 | 0.678796 | 0.678796 | 0.605284 | 168.199 | 160.135 | 168.068748 | 62 | 0 | 0.101691 | -0.259555 | 0.259555 | 0.101691 | 1.307692 | 2.076923 | 2.846154 | 14.661409 | 10.065611 | 2.026418 | -2.005322 | 2.181165 | -1.881605 | 5.871065 | 1.203979 | 2.177008 | 2.938815 | 494.906705 | 9.259149 | 7.281179 | 7.281179 | 6.325699 | 4.071438 | 4.071438 | 2.917663 | 2.917663 | 2.101019 | 2.101019 | 1.404194 | 1.404194 | -1.88 | 1,310.558619 | 7.752836 | 2.871856 | 1.146933 | 76.45518 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 5.261892 | 0 | 24.265468 | 6.923737 | 16.969292 | 11.257379 | 0 | 10.772448 | 5.261892 | 4.983979 | 0 | 6.923737 | 0 | 41.719691 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 18.25485 | 11.257379 | 30.462312 | 0 | 10.772448 | 0 | 36.68 | 0 | 0 | 0 | 0 | 5.563451 | 16.466376 | 0 | 6.196844 | 31.189205 | 11.0532 | 5.261892 | 0 | 0 | 4.155602 | 10.928438 | 1.471574 | 0 | 9.961747 | 1.79713 | 1.852176 | 0 | 0.090909 | 13 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2.4149 | 51.195 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | CC1=C(C2=CC=CC=C2C=N1)C#N |
1,732 | 12.946373 | 12.946373 | 0.040347 | -0.350161 | 0.634364 | 324.444 | 298.236 | 324.195805 | 126 | 0 | 0.317709 | -0.461188 | 0.461188 | 0.317709 | 0.916667 | 1.375 | 1.833333 | 16.544142 | 9.910574 | 2.313444 | -2.366993 | 2.277081 | -2.480172 | 5.819515 | -0.895574 | 2.589556 | 1.775392 | 617.252805 | 16.993353 | 14.520341 | 14.520341 | 11.550443 | 8.674722 | 8.674722 | 7.27357 | 7.27357 | 4.897139 | 4.897139 | 3.348849 | 3.348849 | -2.13 | 314,889.960801 | 16.718174 | 7.182701 | 4.035857 | 144.012018 | 9.219894 | 12.021872 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 60.663671 | 11.126903 | 12.841643 | 27.184857 | 14.014431 | 5.969305 | 0 | 0 | 0 | 24.863516 | 27.184857 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 43.741159 | 9.5314 | 0 | 29.886452 | 60.663671 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 17.991178 | 0 | 41.54109 | 0 | 0 | 60.663671 | 14.095344 | 4.736863 | 6.915467 | 0 | 12.946373 | 0 | 1.973371 | -0.484785 | 19.825278 | 1.919393 | 2.109697 | 4.461872 | 0.380952 | 24 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 4 | 0 | 1 | 1 | 3 | 3.6005 | 95.6834 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C |
1,733 | 10.020097 | 10.020097 | 0.134031 | -1.522001 | 0.240682 | 321.326 | 298.142 | 321.142367 | 128 | 0 | 0.18334 | -0.39192 | 0.39192 | 0.18334 | 1 | 1.636364 | 2.227273 | 16.628686 | 9.8637 | 2.447258 | -2.432015 | 2.240702 | -2.657025 | 5.218553 | -0.254454 | 2.487652 | 2.158643 | 418.84427 | 16.60193 | 12.019353 | 12.019353 | 10.272963 | 7.089096 | 7.089096 | 5.756901 | 5.756901 | 4.252158 | 4.252158 | 2.839447 | 2.839447 | -0.62 | 62,813.206382 | 17.729476 | 6.86972 | 3.179185 | 126.640335 | 45.799343 | 30.519832 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.07602 | 12.496842 | 0 | 24.79453 | 40.482555 | 0 | 0 | 5.316789 | 0 | 61.921244 | 6.606882 | 11.649125 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 97.35008 | 4.736863 | 0 | 6.923737 | 11.649125 | 0 | 0 | 0 | 162.87 | 61.604389 | 35.745692 | 0 | 5.573105 | 0 | 0 | 6.07602 | 6.923737 | 0 | 5.316789 | 4.736863 | 5.078814 | 0 | 0 | 70.592609 | 0.134031 | 0 | -1.717242 | -7.987894 | 1.066347 | 0 | 0.846154 | 22 | 8 | 9 | 1 | 1 | 2 | 0 | 0 | 0 | 9 | 8 | 9 | 3 | 0 | 1 | 1 | 2 | -4.2129 | 72.4683 | 0 | 7 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO |
1,734 | 9.926289 | 9.926289 | 0.835833 | -2.227778 | 0.395413 | 192.123 | 184.059 | 192.0281 | 76 | 0 | 0.119204 | -0.547319 | 0.547319 | 0.119204 | 1.076923 | 1.538462 | 1.846154 | 16.417174 | 10.073817 | 2.206872 | -2.208457 | 2.017707 | -2.464726 | 5.714955 | -0.322092 | 2.018378 | 4.063898 | 201.159448 | 10.593858 | 6.413792 | 6.413792 | 5.857948 | 3.318273 | 3.318273 | 2.401756 | 2.401756 | 1.342783 | 1.342783 | 0.610952 | 0.610952 | -1.18 | 442.02479 | 11.82 | 4.750659 | 3.832375 | 72.858175 | 35.121711 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 24.146543 | 35.121711 | 11.938611 | 0 | 0 | 0 | 24.732721 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 45.570092 | 9.589074 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 140.95 | 36.671331 | 19.802129 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 19.836605 | 45.792241 | 0 | -3.803106 | 0 | -6.992407 | 0 | 0 | 0.666667 | 13 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 3 | 7 | 5 | 0 | 0 | 0 | 0 | -5.041 | 32.6514 | 2 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O |
1,735 | 10.053025 | 10.053025 | 0.733333 | -2.088889 | 0.329665 | 194.139 | 184.059 | 194.042653 | 76 | 0 | 0.334765 | -0.479326 | 0.479326 | 0.334765 | 1 | 1.461538 | 1.769231 | 16.417174 | 10.073817 | 2.276802 | -2.144923 | 2.032656 | -2.375745 | 5.737593 | -0.157737 | 2.018378 | 4.063898 | 201.159448 | 10.593858 | 6.491722 | 6.491722 | 5.857948 | 3.357239 | 3.357239 | 2.44016 | 2.44016 | 1.367292 | 1.367292 | 0.623041 | 0.623041 | -1.18 | 442.02479 | 11.82 | 4.750659 | 3.832375 | 72.858175 | 25.532637 | 0 | 12.207933 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 6.420822 | 6.103966 | 35.121711 | 11.938611 | 0 | 0 | 0 | 24.732721 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 55.783147 | 9.589074 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 135.29 | 36.671331 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.532637 | 0 | 0 | 20.090077 | 42.515175 | 0 | -3.262289 | 0 | -6.50963 | 0 | 0 | 0.666667 | 13 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 7 | 5 | 0 | 0 | 0 | 0 | -2.3716 | 37.909 | 2 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(C(=O)O)O)O)C(C(=O)O)O |
1,736 | 10.349948 | 10.349948 | 0.010777 | -0.909497 | 0.732131 | 182.175 | 172.095 | 182.057909 | 70 | 0 | 0.307317 | -0.504255 | 0.504255 | 0.307317 | 1.538462 | 2.230769 | 2.769231 | 16.474107 | 10.129562 | 2.046545 | -2.038907 | 2.257199 | -1.995215 | 5.701498 | -0.135729 | 2.072711 | 2.92263 | 319.390782 | 9.844935 | 7.150081 | 7.150081 | 6.130229 | 3.708851 | 3.708851 | 2.576716 | 2.576716 | 1.599483 | 1.599483 | 1.006617 | 1.006617 | -1.71 | 752.394049 | 9.378574 | 3.798672 | 2.365563 | 75.389764 | 14.949918 | 0 | 11.499024 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.066367 | 17.696186 | 0 | 13.530619 | 19.744455 | 5.969305 | 0 | 0 | 0 | 6.420822 | 7.109798 | 23.762553 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 23.292158 | 11.215359 | 0 | 5.563451 | 18.199101 | 0 | 0 | 0 | 66.76 | 5.969305 | 9.901065 | 0 | 12.170333 | 11.312963 | 0 | 19.242532 | 6.066367 | 0 | 0 | 9.84339 | 4.824264 | 0 | 10.349948 | 17.693146 | 0.599213 | -0.608211 | 4.464815 | -0.072778 | 0 | 1.41627 | 0.222222 | 13 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 4 | 3 | 0 | 0 | 0 | 1 | 1.0279 | 45.9986 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=CC(=C1)CC(=O)O)O |
1,737 | 12.86176 | 12.86176 | 0.206383 | -0.327355 | 0.789517 | 310.349 | 292.205 | 310.120509 | 118 | 0 | 0.289744 | -0.496624 | 0.496624 | 0.289744 | 1.173913 | 1.913043 | 2.565217 | 16.47677 | 9.889003 | 2.229663 | -2.159736 | 2.33583 | -2.144001 | 5.791433 | 0.32881 | 2.583562 | 2.229493 | 881.005356 | 16.396977 | 13.075218 | 13.075218 | 11.151397 | 7.539774 | 7.539774 | 5.383622 | 5.383622 | 4.073722 | 4.073722 | 2.902131 | 2.902131 | -2.75 | 208,090.444992 | 15.157461 | 6.164488 | 2.677845 | 133.504048 | 14.260541 | 11.332532 | 0 | 5.42879 | 5.946308 | 0 | 4.794537 | 0 | 0 | 0 | 37.255573 | 24.117007 | 11.984273 | 18.059473 | 14.260541 | 10.969244 | 0 | 0 | 0 | 19.262465 | 7.109798 | 69.881167 | 0 | 11.69582 | 10.165653 | 0 | 11.69582 | 0 | 12.216325 | 0 | 0 | 30.389368 | 57.742625 | 0 | 10.969244 | 0 | 59.67 | 0 | 9.901065 | 0 | 17.293004 | 28.703029 | 5.563451 | 7.109798 | 18.199101 | 37.255573 | 0 | 9.154014 | 10.622499 | 0 | 12.86176 | 10.746271 | 1.391157 | 0.035471 | 14.63969 | 0.684519 | 1.980918 | 1.537716 | 0.210526 | 23 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 4 | 4 | 0 | 0 | 0 | 3 | 4.0491 | 89.2768 | 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 | 2 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | CCC(C1=CC=CC=C1)C2=C(OC3=C(C2=O)C=CC(=C3)OC)O |
1,738 | 10.059259 | 10.059259 | 0.0875 | -2.55287 | 0.43241 | 187.083 | 184.059 | 186.989523 | 72 | 0 | 0.120152 | -0.546936 | 0.546936 | 0.120152 | 1.153846 | 1.615385 | 1.846154 | 16.406336 | 10.116963 | 2.120612 | -2.162328 | 1.991122 | -2.426104 | 5.980836 | -0.317617 | 1.974014 | 4.926616 | 276.707355 | 10.593858 | 6.051404 | 6.051404 | 5.857948 | 2.887644 | 2.887644 | 1.927744 | 1.927744 | 1.026903 | 1.026903 | 0.503424 | 0.503424 | -1.89 | 416.516875 | 11.11 | 4.214382 | 3.339941 | 71.53586 | 34.809721 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.07602 | 5.573105 | 17.907916 | 34.809721 | 17.907916 | 0 | 0 | 0 | 6.103966 | 0 | 11.649125 | 0 | 0 | 15.319582 | 0 | 0 | 0 | 29.11841 | 14.383612 | 0 | 0 | 11.649125 | 0 | 0 | 0 | 140.62 | 29.584987 | 29.703194 | 0 | 6.07602 | 0 | 0 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 29.817685 | 38.380926 | -1.333333 | -6.224907 | 0 | -2.64037 | 0 | 0 | 0.166667 | 13 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 7 | 4 | 0 | 0 | 0 | 0 | -5.4766 | 29.1108 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-] |
1,739 | 10.225926 | 10.225926 | 0.126111 | -2.339259 | 0.397413 | 190.107 | 184.059 | 190.011353 | 72 | 0 | 0.337006 | -0.479063 | 0.479063 | 0.337006 | 1.076923 | 1.538462 | 1.769231 | 16.406336 | 10.116963 | 2.249634 | -2.037037 | 2.023628 | -2.26829 | 5.998063 | -0.147574 | 1.974014 | 4.926616 | 276.707355 | 10.593858 | 6.1683 | 6.1683 | 5.857948 | 2.946092 | 2.946092 | 1.983844 | 1.983844 | 1.05443 | 1.05443 | 0.523682 | 0.523682 | -1.89 | 416.516875 | 11.11 | 4.214382 | 3.339941 | 71.53586 | 20.42611 | 0 | 6.103966 | 0 | 0 | 17.907916 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 6.07602 | 5.573105 | 34.809721 | 17.907916 | 0 | 0 | 0 | 6.103966 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 44.437992 | 14.383612 | 0 | 0 | 11.649125 | 0 | 0 | 0 | 132.13 | 29.584987 | 14.383612 | 0 | 6.07602 | 0 | 0 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 30.302946 | 33.266776 | -1.097222 | -5.259352 | 0 | -2.213148 | 0 | 0 | 0.166667 | 13 | 4 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 7 | 4 | 0 | 0 | 0 | 0 | -1.4725 | 36.9972 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(=C(C(C(=O)O)O)C(=O)O)C(=O)O |
1,740 | 10.806982 | 10.806982 | 0.123677 | -0.37037 | 0.300882 | 152.153 | 144.089 | 152.058577 | 58 | 0 | 0.264674 | -0.507966 | 0.507966 | 0.264674 | 1.363636 | 1.909091 | 2.363636 | 16.254706 | 10.187155 | 2.002217 | -1.972672 | 2.081506 | -2.292996 | 5.932625 | 0.095342 | 2.045606 | 2.895348 | 255.648013 | 8.267585 | 5.742213 | 5.742213 | 5.236382 | 3.037773 | 3.037773 | 2.020336 | 2.020336 | 1.260588 | 1.260588 | 0.696138 | 0.696138 | -1.55 | 335.47939 | 7.55582 | 3.025733 | 1.683606 | 63.61199 | 5.106527 | 5.749512 | 0 | 0 | 5.90718 | 0 | 10.220329 | 5.84267 | 0 | 0 | 0 | 24.265468 | 5.563451 | 0 | 9.901065 | 5.90718 | 0 | 5.425791 | 5.84267 | 0 | 0 | 29.82892 | 0 | 5.749512 | 11.268462 | 0 | 5.749512 | 0 | 11.013707 | 0 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 75.35 | 0 | 4.794537 | 0 | 11.656692 | 5.563451 | 0 | 24.265468 | 0 | 5.425791 | 0 | 10.949198 | 0 | 0 | 10.806982 | 8.848196 | 2.40172 | 4.63338 | 5.809722 | 0 | 0 | 0 | 0 | 11 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 1 | 0 | 0 | 0 | 1 | -0.0043 | 39.7604 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 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 | 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)NN)O |
1,741 | 10.376602 | 10.376602 | 0.00383 | -0.140678 | 0.64182 | 288.387 | 264.195 | 288.172545 | 114 | 0 | 0.160454 | -0.504253 | 0.504253 | 0.160454 | 1.095238 | 1.904762 | 2.714286 | 16.303637 | 9.551364 | 2.540525 | -2.496839 | 2.610848 | -2.434378 | 5.513217 | -0.022682 | 2.783332 | 1.737115 | 582.071325 | 14.775656 | 12.548383 | 12.548383 | 10.020693 | 8.238888 | 8.238888 | 7.554233 | 7.554233 | 6.811899 | 6.811899 | 5.609332 | 5.609332 | -1.22 | 96,308.837223 | 13.443428 | 4.388698 | 1.699505 | 125.175916 | 15.319582 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.990104 | 73.323457 | 5.563451 | 6.103966 | 15.319582 | 0 | 0 | 0 | 17.250803 | 57.470539 | 0 | 23.259637 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.423549 | 6.420822 | 17.250803 | 56.072654 | 12.132734 | 0 | 0 | 0 | 60.69 | 0 | 15.319582 | 0 | 23.017981 | 17.753718 | 44.088381 | 5.563451 | 6.066367 | 6.066367 | 6.923737 | 0 | 0 | 0 | 0 | 30.214659 | 2.292457 | 1.811289 | 3.641962 | 6.016454 | 2.273179 | 0 | 0.666667 | 21 | 3 | 3 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 3 | 3 | 0 | 2 | 0 | 2 | 4 | 3.3148 | 80.3954 | 0 | 1 | 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 | 1 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O |
1,742 | 12.058474 | 12.058474 | 0.173484 | -0.194093 | 0.315948 | 391.555 | 358.291 | 391.251129 | 154 | 0 | 0.248126 | -0.507964 | 0.507964 | 0.248126 | 1.103448 | 1.793103 | 2.448276 | 16.254706 | 9.724054 | 2.257949 | -2.324858 | 2.402959 | -2.185145 | 5.994989 | -0.111486 | 2.622581 | 1.954451 | 877.788338 | 21.440947 | 18.250285 | 18.250285 | 13.669541 | 10.188256 | 10.188256 | 8.459055 | 8.459055 | 5.2672 | 5.2672 | 3.610358 | 3.610358 | -2.81 | 1,656,212.485659 | 22.478815 | 10.106496 | 7.262117 | 174.782017 | 10.423316 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 55.373784 | 80.860344 | 11.763406 | 0 | 9.901065 | 11.594566 | 0 | 0 | 5.41499 | 53.881151 | 5.316789 | 83.014007 | 0 | 5.749512 | 5.316789 | 5.687386 | 5.749512 | 0 | 11.013707 | 4.794537 | 5.41499 | 53.881151 | 83.014007 | 0 | 0 | 0 | 49.33 | 0 | 9.901065 | 0 | 17.071682 | 5.687386 | 5.573105 | 35.981778 | 30.341488 | 19.075777 | 51.239798 | 0 | 0 | 0 | 12.058474 | 12.057948 | 5.891926 | -0.020609 | 6.405935 | 15.646045 | 10.876947 | 0 | 0.346154 | 29 | 2 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 2 | 3 | 6 | 0 | 0 | 0 | 2 | 6.8623 | 122.8625 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C |
1,743 | 8.355231 | 8.355231 | 0.041667 | 0.041667 | 0.515026 | 98.105 | 92.057 | 98.048013 | 38 | 0 | 0.092193 | -0.39009 | 0.39009 | 0.092193 | 1.857143 | 2.714286 | 3 | 16.251012 | 10.529478 | 1.83087 | -1.788741 | 1.855395 | -1.774456 | 4.897581 | 0.277225 | 2.139133 | 2.762608 | 124.245735 | 5.112884 | 3.756235 | 3.756235 | 3.431852 | 2.013529 | 2.013529 | 1.23496 | 1.23496 | 0.725197 | 0.725197 | 0.371156 | 0.371156 | -0.83 | 66.31311 | 4.332075 | 1.748736 | 0.778332 | 41.019387 | 10.090506 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 0 | 0 | 24.824974 | 5.106527 | 0 | 0 | 9.967957 | 0 | 6.606882 | 0 | 18.218092 | 0 | 0 | 0 | 0 | 0 | 0 | 15.074484 | 6.606882 | 0 | 5.693928 | 12.524164 | 0 | 0 | 0 | 48.91 | 0 | 0 | 0 | 6.606882 | 0 | 5.693928 | 6.32732 | 6.196844 | 0 | 9.967957 | 5.106527 | 0 | 0 | 6.403148 | 8.355231 | 0.75 | 0 | 0 | 3.11662 | 0.041667 | 0 | 0.25 | 7 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | -0.098 | 24.5105 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(NC=N1)CO |
1,744 | 5.530046 | 5.530046 | 0.4 | 0.4 | 0.460298 | 303.148 | 295.084 | 302.944744 | 66 | 0 | 0.280462 | -0.286325 | 0.286325 | 0.280462 | 1.461538 | 2.230769 | 2.846154 | 126.912704 | 10.236674 | 2.081069 | -1.893865 | 2.27864 | -2.451419 | 14.111977 | -0.113467 | 2.48823 | 2.752374 | 475.419479 | 9.422285 | 6.750314 | 9.724309 | 6.181541 | 3.745948 | 5.641194 | 2.717639 | 4.963607 | 1.792776 | 3.88283 | 1.167594 | 2.961449 | -0.62 | 1,328.715011 | 8.955564 | 3.264596 | 1.554407 | 93.405453 | 0 | 4.877147 | 0 | 0 | 5.83562 | 0 | 11.142951 | 0 | 0 | 11.336786 | 6.066367 | 40.789972 | 13.656326 | 0 | 5.409284 | 49.84942 | 0 | 0 | 5.733667 | 0 | 0 | 32.712798 | 0 | 0 | 11.142951 | 0 | 0 | 33.927657 | 5.83562 | 0 | 3.570182 | 4.877147 | 24.265468 | 0 | 10.086144 | 0 | 51.61 | 0 | 0 | 0 | 0 | 5.83562 | 4.877147 | 13.656326 | 11.336786 | 12.132734 | 34.723605 | 11.142951 | 2.466806 | 3.938328 | 0.957515 | 6.762917 | 5.530046 | 0.4 | 8.231055 | 0 | 0 | 0 | 0 | 13 | 4 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 0.9703 | 64.7638 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC2=C(C=C(S2)C(=[NH2+])N)C(=C1)I |
1,745 | 7.324049 | 7.324049 | 0.15 | 0.15 | 0.474876 | 302.14 | 295.084 | 301.937467 | 66 | 0 | 0.132607 | -0.383001 | 0.383001 | 0.132607 | 1.461538 | 2.230769 | 2.846154 | 126.912704 | 10.236674 | 2.04953 | -1.894972 | 2.281599 | -2.076303 | 14.111977 | 1.455461 | 2.48823 | 2.752374 | 475.419479 | 9.422285 | 6.672964 | 9.646959 | 6.181541 | 3.707273 | 5.602519 | 2.675973 | 4.92194 | 1.773717 | 3.847982 | 1.158065 | 2.944025 | -0.62 | 1,328.715011 | 8.955564 | 3.264596 | 1.554407 | 93.405453 | 5.733667 | 5.83562 | 0 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 11.336786 | 6.066367 | 40.789972 | 13.656326 | 4.877147 | 0 | 49.84942 | 5.409284 | 0 | 5.733667 | 0 | 0 | 32.712798 | 0 | 0 | 5.733667 | 0 | 0 | 33.927657 | 5.83562 | 0 | 8.979466 | 4.877147 | 24.265468 | 0 | 10.086144 | 0 | 49.87 | 0 | 0 | 0 | 5.83562 | 0 | 4.877147 | 13.656326 | 11.336786 | 12.132734 | 34.723605 | 11.142951 | 2.399028 | 3.85542 | 0.846404 | 8.516919 | 5.418935 | 0.15 | 8.099961 | 0 | 0 | 0 | 0 | 13 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 2.78997 | 65.5581 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I |
1,746 | 9.352159 | 9.352159 | 0.169861 | 0.169861 | 0.702898 | 167.208 | 154.104 | 167.094629 | 66 | 0 | 0.159994 | -0.504248 | 0.504248 | 0.159994 | 1.5 | 2.25 | 2.75 | 16.473976 | 10.129701 | 2.002522 | -2.041306 | 2.255073 | -2.018784 | 5.411785 | 0.372833 | 2.053117 | 2.85862 | 260.70549 | 8.974691 | 7.079077 | 7.079077 | 5.774387 | 3.835815 | 3.835815 | 2.544876 | 2.544876 | 1.676276 | 1.676276 | 1.057736 | 1.057736 | -1.22 | 539.969879 | 8.872764 | 3.970356 | 1.887425 | 71.773899 | 15.577058 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 30.661764 | 0 | 7.109798 | 9.84339 | 0 | 0 | 0 | 5.733667 | 6.420822 | 13.654554 | 23.762553 | 0 | 11.499024 | 10.47053 | 0 | 11.499024 | 0 | 18.761081 | 6.420822 | 0 | 5.563451 | 18.199101 | 0 | 0 | 0 | 55.48 | 0 | 5.106527 | 0 | 5.749512 | 12.294268 | 11.984273 | 7.109798 | 12.132734 | 6.066367 | 0 | 10.47053 | 4.896846 | 0 | 0 | 9.352159 | 6.392177 | 0.665946 | 5.303009 | 0.775351 | 0.589056 | 1.525455 | 0.333333 | 12 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 3 | 0 | 0 | 0 | 1 | 0.902 | 47.4172 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C=C1)CCN)O |
1,747 | 13.276798 | 13.276798 | 0.157796 | -2.333119 | 0.500604 | 473.687 | 434.375 | 473.282446 | 182 | 0 | 0.242426 | -0.354308 | 0.354308 | 0.242426 | 1.212121 | 1.939394 | 2.666667 | 32.221017 | 9.965357 | 2.279959 | -2.239362 | 2.24041 | -2.50236 | 7.922518 | -0.130572 | 3.078493 | 1.897248 | 1,073.652808 | 24.009861 | 20.154722 | 20.971218 | 15.636849 | 12.038305 | 14.248648 | 9.91622 | 12.424875 | 6.214378 | 7.283414 | 4.706914 | 5.79911 | -2.35 | 16,257,966.930267 | 25.2763 | 11.183317 | 7.319554 | 197.664714 | 15.200677 | 6.041841 | 0 | 11.814359 | 0 | 0 | 19.148231 | 0 | 0 | 0 | 54.50899 | 36.810189 | 54.536632 | 0 | 9.589074 | 32.338056 | 9.559156 | 15.200677 | 11.835812 | 64.959001 | 18.553379 | 36.025763 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 40.976679 | 32.175424 | 21.394968 | 51.515034 | 30.462312 | 0 | 10.902925 | 0 | 110.83 | 21.580518 | 9.589074 | 0 | 23.485119 | 19.3864 | 48.694419 | 0 | 6.255769 | 25.980209 | 33.530255 | 9.559156 | 18.40673 | 0 | 26.410075 | 7.157497 | 2.220056 | -0.302973 | 7.570497 | 8.974332 | 5.646904 | -2.333119 | 0.6 | 33 | 4 | 7 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 4 | 8 | 6 | 0 | 0 | 0 | 3 | 4.32964 | 135.5908 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CC(CS(=N)(=N)C)C(=O)NC1CC2=CN(CCCCCCNC1=O)C3=CC=CC=C23 |
1,748 | 11.130926 | 11.130926 | 0.014259 | -0.484352 | 0.482603 | 175.143 | 170.103 | 175.026943 | 64 | 0 | 0.276832 | -0.289262 | 0.289262 | 0.276832 | 1.230769 | 2 | 2.692308 | 16.628344 | 10.08496 | 2.215226 | -1.967102 | 2.277114 | -1.955197 | 6.142729 | -0.384612 | 2.476304 | 2.696092 | 434.485997 | 9.422285 | 6.55871 | 6.55871 | 6.198377 | 3.69758 | 3.69758 | 2.693068 | 2.693068 | 1.94664 | 1.94664 | 1.351047 | 1.351047 | -1.97 | 1,339.680627 | 7.667365 | 2.515851 | 1.03231 | 73.645293 | 0 | 0 | 5.783245 | 0 | 5.687386 | 0 | 14.908855 | 0 | 0 | 0 | 6.066367 | 18.218407 | 11.629819 | 10.486763 | 9.717848 | 17.546651 | 0 | 0 | 0 | 0 | 0 | 45.516343 | 0 | 0 | 0 | 5.687386 | 0 | 0 | 10.706556 | 0 | 10.114318 | 15.92144 | 24.275121 | 0 | 6.07602 | 0 | 60.21 | 4.923311 | 14.908855 | 0 | 11.470631 | 11.126903 | 0 | 24.284774 | 6.066367 | 0 | 0 | 0 | 0 | 0 | 21.174259 | 10.527685 | 0.811389 | -0.16787 | 4.494352 | 2.826852 | 0 | 0 | 0 | 13 | 0 | 4 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 0 | 4 | 1 | 0 | 0 | 0 | 2 | 1.8043 | 46.4609 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-] |
1,749 | 10.58287 | 10.58287 | 0.13 | -0.767963 | 0.307421 | 155.109 | 150.069 | 155.021858 | 58 | 0 | 0.227454 | -0.285577 | 0.285577 | 0.227454 | 1.090909 | 1.727273 | 2.181818 | 16.78423 | 10.114336 | 2.146941 | -2.091987 | 2.05184 | -2.190247 | 6.460581 | -0.275224 | 1.941518 | 2.888172 | 263.755848 | 8.430721 | 5.390188 | 5.390188 | 5.109061 | 2.769889 | 2.769889 | 1.920481 | 1.920481 | 1.158237 | 1.158237 | 0.621159 | 0.621159 | -1.46 | 271.812571 | 7.644822 | 2.648276 | 1.512556 | 61.758347 | 0 | 0 | 0 | 11.56649 | 0 | 0 | 20.00358 | 0 | 0 | 5.226526 | 0 | 12.15204 | 6.07602 | 5.697039 | 20.00358 | 11.56649 | 0 | 5.226526 | 0 | 0 | 0 | 23.9251 | 0 | 0 | 0 | 0 | 0 | 0 | 27.207522 | 9.589074 | 0 | 0 | 23.9251 | 0 | 0 | 0 | 77.84 | 11.56649 | 9.589074 | 0 | 10.923565 | 0 | 18.22806 | 0 | 0 | 0 | 0 | 10.414506 | 0 | 0 | 21.08239 | 16.55261 | -0.13 | -1.438704 | 0 | 2.933704 | 0 | 0 | 0 | 11 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 2 | 5 | 1 | 0 | 0 | 0 | 1 | -0.3413 | 32.649 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=O)C(=O)C=C1N(O)O |
1,750 | 9.148736 | 9.148736 | 0.364181 | 0.364181 | 0.630298 | 220.356 | 196.164 | 220.182715 | 90 | 0 | 0.115095 | -0.507967 | 0.507967 | 0.115095 | 0.8125 | 1.375 | 2 | 16.254636 | 10.045165 | 1.942753 | -2.020536 | 2.132187 | -1.854701 | 5.252834 | 0.474734 | 2.303165 | 2.005637 | 263.26837 | 11.639982 | 10.413469 | 10.413469 | 7.825699 | 6.605634 | 6.605634 | 4.537768 | 4.537768 | 3.005346 | 3.005346 | 1.948846 | 1.948846 | -0.98 | 4,486.564913 | 13.086578 | 8.204476 | 5.793091 | 99.510116 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 57.581401 | 30.537829 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 58.29031 | 0 | 29.82892 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 5.106527 | 6.420822 | 0 | 57.43294 | 24.265468 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 0 | 5.749512 | 6.420822 | 50.509203 | 12.132734 | 12.132734 | 6.923737 | 5.106527 | 0 | 0 | 0 | 9.148736 | 1.339221 | 0.364181 | 7.589281 | 10.637133 | 2.254781 | 0 | 0.6 | 16 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 8 | 0 | 0 | 0 | 1 | 4.6853 | 69.8038 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 5 | 0 | CCCCCCCCCC1=CC=C(C=C1)O |
1,751 | 11.603783 | 11.603783 | 0.470436 | -2.281837 | 0.300058 | 365.335 | 342.151 | 365.132196 | 144 | 0 | 0.364091 | -0.477255 | 0.477255 | 0.364091 | 1.32 | 1.92 | 2.32 | 16.724488 | 9.879962 | 2.562319 | -2.464768 | 2.34073 | -2.678799 | 5.766055 | -0.30443 | 2.531811 | 3.327134 | 511.840934 | 19.361443 | 14.039309 | 14.039309 | 11.573422 | 7.452688 | 7.452688 | 5.663483 | 5.663483 | 3.811589 | 3.811589 | 2.64812 | 2.64812 | -1.79 | 161,425.762142 | 21.253085 | 8.537363 | 4.858617 | 143.029667 | 39.953487 | 24.415866 | 0 | 5.90718 | 5.787111 | 11.938611 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 20.957272 | 19.069544 | 49.02031 | 17.84579 | 0 | 5.316789 | 0 | 56.513114 | 13.71668 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 88.233397 | 28.5942 | 0 | 20.268296 | 0 | 0 | 0 | 0 | 171.85 | 67.118311 | 29.703194 | 0 | 0 | 0 | 20.957272 | 0 | 0 | 0 | 5.316789 | 19.317116 | 15.337504 | 0 | 34.434395 | 40.767821 | 0 | -5.157404 | -1.180347 | -6.728109 | 1.397582 | 1.045227 | 0.785714 | 25 | 5 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 9 | 5 | 11 | 7 | 0 | 1 | 1 | 1 | -2.6469 | 79.1239 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 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 | 1 | 3 | 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 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C |
1,752 | 10.179644 | 10.179644 | 0.122041 | -0.781552 | 0.520803 | 230.348 | 204.14 | 230.188195 | 96 | 0 | 0.305185 | -0.481167 | 0.481167 | 0.305185 | 0.9375 | 1.5 | 2.0625 | 16.475246 | 10.089528 | 1.95795 | -2.025345 | 2.077331 | -2.030639 | 5.661992 | -0.13772 | 2.253286 | 2.904708 | 157.256696 | 12.062632 | 10.541885 | 10.541885 | 7.770056 | 6.565741 | 6.565741 | 4.230985 | 4.230985 | 2.602494 | 2.602494 | 1.599549 | 1.599549 | -0.57 | 3,073.482057 | 15.43 | 12.4993 | 13.43 | 99.187857 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 51.869489 | 6.420822 | 6.606882 | 13.027704 | 14.637928 | 5.969305 | 0 | 0 | 0 | 64.711132 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.289597 | 9.5314 | 0 | 64.711132 | 0 | 0 | 0 | 0 | 46.53 | 5.969305 | 4.794537 | 0 | 6.420822 | 13.213764 | 6.420822 | 44.945751 | 0 | 0 | 6.923737 | 9.84339 | 5.208738 | 0 | 10.179644 | 8.376981 | 0 | -0.781552 | 0 | 10.388672 | 3.294183 | 0 | 0.923077 | 16 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 12 | 0 | 0 | 0 | 0 | 3.6184 | 65.6818 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | CCCCCCCCCCOCCC(=O)O |
1,753 | 11.064868 | 11.064868 | 0.062292 | -0.963679 | 0.569019 | 216.233 | 200.105 | 216.099774 | 86 | 0 | 0.303289 | -0.48123 | 0.48123 | 0.303289 | 0.666667 | 1.2 | 1.733333 | 16.368165 | 10.07097 | 2.049387 | -1.983696 | 2.054807 | -2.027286 | 5.81778 | -0.138566 | 2.133529 | 3.311309 | 233.967247 | 11.681798 | 8.56892 | 8.56892 | 7.019745 | 4.9738 | 4.9738 | 3.386812 | 3.386812 | 1.963962 | 1.963962 | 1.146523 | 1.146523 | -1.39 | 1,382.526612 | 13.61 | 7.963044 | 10.531286 | 88.096764 | 10.213055 | 5.783245 | 0 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 6.420822 | 12.841643 | 19.262465 | 6.420822 | 24.596666 | 17.721856 | 0 | 0 | 0 | 44.945751 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.93491 | 14.383612 | 0 | 44.945751 | 0 | 0 | 0 | 0 | 91.67 | 11.938611 | 14.383612 | 0 | 25.04571 | 25.683286 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 31.343975 | 16.650696 | 0 | -1.852633 | 0 | 2.357963 | 0 | 0 | 0.7 | 15 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 9 | 0 | 0 | 0 | 0 | 1.4554 | 52.5976 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C(CCC(=O)CCC(=O)O)CCC(=O)O |
1,754 | 10.909383 | 10.909383 | 0.099537 | -0.128519 | 0.619731 | 187.158 | 182.118 | 187.038176 | 68 | 0 | 0.30212 | -0.358392 | 0.358392 | 0.30212 | 1.357143 | 2.071429 | 2.714286 | 16.77283 | 10.124843 | 2.192195 | -1.887264 | 2.171295 | -2.258599 | 5.617403 | -0.80376 | 2.605882 | 2.590652 | 484.503328 | 9.966255 | 7.044889 | 7.044889 | 6.825699 | 3.879227 | 3.879227 | 2.605089 | 2.605089 | 1.766275 | 1.766275 | 1.127652 | 1.127652 | -2.35 | 2,689.270048 | 8.257415 | 3.183573 | 1.188299 | 79.340601 | 5.207253 | 0 | 6.069221 | 0 | 5.693928 | 5.693928 | 4.629039 | 0 | 5.261892 | 0 | 30.331835 | 4.903092 | 10.720115 | 0 | 9.532131 | 0 | 5.261892 | 5.156663 | 0 | 0 | 0 | 41.233016 | 0 | 17.326601 | 4.903092 | 0 | 0 | 0 | 5.156663 | 0 | 16.538366 | 5.693928 | 34.960874 | 0 | 11.257379 | 0 | 76.76 | 0 | 5.207253 | 0 | 16.290948 | 5.563451 | 0 | 0 | 30.33469 | 6.066367 | 9.785702 | 5.261892 | 4.329547 | 0 | 0.099537 | 23.097787 | 0.821019 | 0 | 10.65211 | 0 | 0 | 0 | 0 | 14 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 5 | 1 | 0 | 0 | 0 | 2 | 0.84668 | 45.614 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-] |
1,755 | 10.712343 | 10.712343 | 0.062477 | -4.569794 | 0.576406 | 360.195 | 346.083 | 360.016391 | 124 | 0 | 0.524296 | -0.404263 | 0.524296 | 0.404263 | 0.652174 | 0.956522 | 1.217391 | 31.205997 | 10.050322 | 2.159974 | -2.086853 | 2.380231 | -1.926628 | 7.465406 | 0.280619 | 2.398727 | 2.017771 | 679.048916 | 17.087576 | 11.642184 | 13.431038 | 10.606086 | 6.288386 | 9.34898 | 4.628406 | 6.955862 | 2.703605 | 3.600912 | 1.846656 | 2.639345 | -1.66 | 77,258.193811 | 17.690087 | 6.844358 | 6.541383 | 131.356686 | 9.047494 | 11.499024 | 0 | 0 | 0 | 15.645394 | 19.573646 | 9.130097 | 0 | 0 | 24.265468 | 41.813193 | 0 | 0 | 37.751237 | 15.645394 | 0 | 0 | 0 | 6.420822 | 0 | 59.65784 | 0 | 11.499024 | 9.047494 | 0 | 11.499024 | 15.645394 | 19.573646 | 15.550918 | 0 | 11.126903 | 48.530937 | 0 | 0 | 0 | 133.52 | 15.645394 | 9.130097 | 0 | 11.499024 | 6.420822 | 11.126903 | 24.265468 | 24.265468 | 0 | 9.047494 | 19.573646 | 30.315282 | 0 | 34.814553 | 0 | 1.734664 | 0.124954 | 12.407694 | 0.52022 | 0 | -9.139588 | 0.076923 | 23 | 4 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 10 | 6 | 0 | 0 | 0 | 2 | 2.2204 | 81.0342 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CC2=CC=C(C=C2)OP(=O)(O)O)OP(=O)(O)O |
1,756 | 11.645746 | 11.645746 | 0.011869 | -3.715169 | 0.621389 | 271.342 | 254.206 | 271.099062 | 100 | 0 | 0.250779 | -0.352039 | 0.352039 | 0.250779 | 1.166667 | 1.777778 | 2.277778 | 32.233116 | 10.181302 | 2.091479 | -2.048798 | 2.080679 | -2.245486 | 7.887595 | 0.095269 | 2.333454 | 2.597327 | 496.769652 | 13.596012 | 9.925522 | 10.742018 | 8.447707 | 5.560453 | 7.106772 | 3.821069 | 5.382492 | 2.361496 | 3.290727 | 1.369308 | 1.884748 | -1.44 | 8,073.750859 | 14.620386 | 6.481181 | 4.438375 | 106.408055 | 11.050456 | 0 | 0 | 10.023291 | 5.90718 | 0 | 4.794537 | 13.556771 | 0 | 0 | 0 | 43.651868 | 12.108208 | 4.895483 | 13.212334 | 15.930471 | 0 | 5.316789 | 10.872641 | 17.737127 | 13.089513 | 29.82892 | 0 | 0 | 16.18943 | 0 | 0 | 0 | 27.41449 | 10.023291 | 0 | 23.199632 | 29.160952 | 0 | 0 | 0 | 115.28 | 10.023291 | 13.212334 | 0 | 10.802663 | 18.652964 | 12.841643 | 24.265468 | 0 | 0 | 5.316789 | 10.872641 | 22.04673 | 0 | 11.633878 | 7.673078 | 5.730758 | -0.242601 | 5.476464 | 1.668788 | 1.144741 | -3.715169 | 0.363636 | 18 | 5 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 7 | 6 | 0 | 0 | 0 | 1 | -0.1973 | 68.4368 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1=CC(=CC=C1C(=O)NCCCCN)S(=O)(=O)N |
1,757 | 11.774863 | 11.774863 | 0.007519 | -3.719967 | 0.315003 | 317.436 | 298.284 | 317.086783 | 112 | 0 | 0.250779 | -0.352039 | 0.352039 | 0.250779 | 1.15 | 1.75 | 2.3 | 32.233129 | 10.180847 | 2.092204 | -2.058344 | 2.081035 | -2.250049 | 7.887638 | 0.095264 | 2.414093 | 2.404702 | 529.383458 | 15.010225 | 11.002492 | 12.713416 | 9.447707 | 6.175539 | 8.354314 | 4.190508 | 6.068159 | 2.622728 | 3.775566 | 1.554028 | 2.227581 | -1.09 | 21,862.023811 | 16.962882 | 8.253447 | 5.91094 | 124.138036 | 10.633577 | 0 | 0 | 10.023291 | 5.90718 | 0 | 4.794537 | 13.556771 | 12.628789 | 0 | 0 | 43.651868 | 17.984996 | 4.895483 | 13.212334 | 28.55926 | 0 | 10.633577 | 5.138974 | 17.737127 | 18.966301 | 29.82892 | 0 | 0 | 15.772551 | 0 | 0 | 12.628789 | 33.291278 | 10.023291 | 0 | 23.199632 | 29.160952 | 0 | 0 | 0 | 101.29 | 10.023291 | 13.212334 | 0 | 10.802663 | 17.984996 | 19.3864 | 24.265468 | 0 | 0 | 23.262366 | 5.138974 | 22.154184 | 4.021914 | 11.767344 | 10.820133 | 0.408225 | 0.413036 | 5.524589 | 1.812476 | 1.436955 | -3.719967 | 0.416667 | 20 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 4 | 8 | 8 | 0 | 0 | 0 | 1 | 0.3209 | 81.2381 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N |
1,758 | 11.507537 | 11.507537 | 0.26263 | -0.766131 | 0.46705 | 244.272 | 232.176 | 244.051778 | 88 | 0 | 0.350225 | -0.393569 | 0.393569 | 0.350225 | 1.6875 | 2.4375 | 3 | 32.11692 | 10.170044 | 2.343032 | -2.133599 | 2.266231 | -2.27039 | 7.797524 | -0.045936 | 2.590761 | 2.232656 | 435.762316 | 11.706742 | 8.353529 | 9.247957 | 7.613392 | 4.840867 | 5.288081 | 3.590393 | 4.048592 | 2.509646 | 2.758717 | 1.673119 | 1.825332 | -0.89 | 5,282.560742 | 11.591174 | 4.540801 | 2.120652 | 96.918151 | 14.949918 | 17.357828 | 0 | 0 | 0 | 5.689743 | 4.5671 | 4.794537 | 4.983979 | 12.628789 | 0 | 6.066367 | 12.617665 | 12.710848 | 14.949918 | 12.628789 | 0 | 9.551078 | 0 | 29.882616 | 6.606882 | 22.747491 | 0 | 0 | 5.689743 | 0 | 0 | 12.628789 | 38.578948 | 4.736863 | 0 | 12.648723 | 22.083708 | 0 | 0 | 0 | 84.58 | 24.125577 | 9.901065 | 0 | 13.027704 | 5.02596 | 0 | 10.763943 | 6.066367 | 0 | 17.612768 | 9.84339 | 6.604002 | 3.94316 | 15.149062 | 18.776539 | -0.483065 | 0 | 1.562028 | -0.222855 | -0.273316 | 0 | 0.555556 | 16 | 2 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 7 | 3 | 7 | 2 | 0 | 1 | 1 | 2 | -0.8273 | 57.3686 | 0 | 2 | 2 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(OC1N2C=CC(=NC2=O)S)CO)O |
1,759 | 12.106836 | 12.106836 | 0.135285 | -1.337607 | 0.523079 | 320.309 | 304.181 | 320.123303 | 122 | 0 | 0.251781 | -0.386941 | 0.386941 | 0.251781 | 1.304348 | 2.086957 | 2.826087 | 16.55972 | 10.108253 | 2.480163 | -2.158219 | 2.321981 | -2.430304 | 5.828055 | -0.137306 | 3.152306 | 1.627279 | 760.002743 | 16.137464 | 12.032794 | 12.032794 | 11.058551 | 7.30987 | 7.30987 | 5.794256 | 5.794256 | 4.081669 | 4.081669 | 2.673227 | 2.673227 | -2.3 | 313,843.589723 | 14.302307 | 5.114666 | 2.309041 | 129.852306 | 26.000374 | 24.051954 | 23.796908 | 0 | 5.90718 | 0 | 9.361637 | 14.951936 | 0 | 0 | 0 | 12.841643 | 6.041841 | 6.32732 | 19.744455 | 22.88892 | 0 | 24.835824 | 0 | 43.423284 | 5.733667 | 12.65464 | 0 | 0 | 11.050456 | 5.817863 | 0 | 0 | 59.99301 | 9.5314 | 0 | 19.069544 | 12.65464 | 0 | 11.163878 | 0 | 148.41 | 30.44698 | 15.007592 | 0 | 11.859704 | 11.163878 | 12.841643 | 17.22174 | 0 | 0 | 20.268724 | 10.47053 | 7.014647 | 0 | 24.105487 | 23.13222 | 6.446542 | -0.231553 | 0.135285 | -0.269294 | 0 | 0 | 0.538462 | 23 | 5 | 10 | 1 | 1 | 2 | 0 | 2 | 2 | 9 | 4 | 10 | 3 | 1 | 1 | 2 | 4 | -1.6937 | 76.8237 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O |
1,760 | 13.000646 | 13.000646 | 0.070246 | -1.61944 | 0.361897 | 546.525 | 516.285 | 546.173726 | 210 | 0 | 0.309835 | -0.49287 | 0.49287 | 0.309835 | 0.974359 | 1.769231 | 2.512821 | 16.727246 | 9.669958 | 2.505795 | -2.403733 | 2.554974 | -2.596562 | 5.788589 | -0.277347 | 3.576008 | 1.478859 | 1,261.813976 | 27.421556 | 21.311471 | 21.311471 | 18.854106 | 12.66903 | 12.66903 | 10.034505 | 10.034505 | 7.986218 | 7.986218 | 6.027709 | 6.027709 | -3.29 | 1,050,273,772.8495 | 25.959533 | 10.029944 | 4.140226 | 223.072578 | 53.58415 | 24.415866 | 22.998047 | 18.832481 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.066367 | 35.746826 | 17.399264 | 33.351265 | 58.378687 | 5.969305 | 0 | 0 | 11.835812 | 43.04462 | 34.226301 | 40.955823 | 0 | 28.747559 | 23.684315 | 0 | 28.747559 | 0 | 91.327608 | 20.689085 | 11.835812 | 22.608261 | 24.265468 | 0 | 0 | 0 | 162.6 | 49.148586 | 25.220647 | 0 | 31.036547 | 34.98232 | 11.126903 | 7.109798 | 13.176165 | 18.199101 | 0 | 33.158041 | 39.648438 | 0 | 13.000646 | 40.781692 | 2.237788 | 0.524854 | 7.285255 | -6.945465 | -0.44459 | 3.078049 | 0.518519 | 39 | 4 | 12 | 1 | 3 | 4 | 2 | 0 | 2 | 12 | 4 | 12 | 6 | 0 | 2 | 2 | 6 | 0.0884 | 129.9922 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C=C1)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O)OC |
1,761 | 10.252765 | 10.252765 | 0.25633 | -1.072161 | 0.493351 | 326.382 | 308.238 | 326.116109 | 120 | 0 | 0.167138 | -0.387483 | 0.387483 | 0.167138 | 1.272727 | 2.090909 | 2.863636 | 32.166492 | 10.136316 | 2.435863 | -2.159459 | 2.326384 | -2.32337 | 7.988598 | -0.02885 | 3.048165 | 1.829671 | 652.823344 | 15.68987 | 11.739901 | 12.556397 | 10.630229 | 6.855746 | 8.010446 | 4.992835 | 6.142665 | 3.542744 | 4.631357 | 2.435752 | 3.277138 | -1.46 | 152,764.908406 | 15.436248 | 6.343208 | 2.633396 | 130.244811 | 26.417253 | 24.051954 | 17.692941 | 0 | 0 | 0 | 4.5671 | 14.951936 | 11.761885 | 0 | 0 | 0 | 18.050464 | 12.431286 | 14.949918 | 28.743626 | 0 | 19.519035 | 5.733667 | 24.5398 | 23.784131 | 12.65464 | 0 | 0 | 11.467335 | 5.817863 | 0 | 11.761885 | 66.094453 | 4.736863 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 145.33 | 24.5398 | 10.213055 | 0 | 5.817863 | 23.461488 | 5.752854 | 12.65464 | 16.328985 | 0 | 14.951936 | 16.204198 | 7.349325 | 1.570035 | 12.131656 | 20.394691 | 12.083888 | 1.576554 | 0 | -0.496842 | 0.55736 | 0 | 0.583333 | 22 | 6 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 4 | 10 | 5 | 0 | 1 | 1 | 3 | -1.2804 | 82.0384 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 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)CSCCN)O)O)N |
1,762 | 11.858732 | 11.858732 | 0.001308 | -5.522264 | 0.164855 | 539.249 | 523.121 | 538.967816 | 180 | 0 | 0.487893 | -0.387419 | 0.487893 | 0.387419 | 1.1875 | 1.84375 | 2.46875 | 32.453613 | 10.128441 | 2.462481 | -2.193831 | 2.660121 | -2.33277 | 8.076646 | -0.050268 | 3.121629 | 1.722961 | 1,212.660548 | 24.060113 | 15.303758 | 18.803536 | 14.584736 | 8.107142 | 13.723774 | 6.209286 | 12.056266 | 3.894006 | 8.296626 | 2.713515 | 6.501624 | -1.14 | 5,486,896.752651 | 25.482405 | 8.900781 | 5.853811 | 181.210169 | 45.24121 | 23.959076 | 11.744602 | 5.948339 | 0 | 27.923268 | 13.885384 | 18.424706 | 9.29461 | 0 | 0 | 11.806856 | 0 | 12.934202 | 56.798671 | 51.283075 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 22.364001 | 74.224518 | 38.818826 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 282.03 | 59.069951 | 33.924512 | 0 | 17.112217 | 0 | 10.89442 | 0 | 0 | 0 | 39.903802 | 20.257354 | 41.921509 | 3.957622 | 58.16264 | 20.468455 | 4.562371 | -0.261579 | 0 | -5.132819 | -5.688705 | -10.906161 | 0.5 | 32 | 9 | 18 | 0 | 1 | 1 | 0 | 2 | 2 | 14 | 8 | 22 | 8 | 0 | 1 | 1 | 3 | -2.2193 | 104.9799 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N |
1,763 | 12.003861 | 12.003861 | 0.094945 | -4.629093 | 0.202501 | 474.456 | 452.28 | 474.128131 | 176 | 0 | 0.36182 | -0.387419 | 0.387419 | 0.36182 | 1.28125 | 2 | 2.6875 | 32.24532 | 10.12839 | 2.447655 | -2.163236 | 2.31735 | -2.448368 | 7.848708 | -0.121024 | 3.266498 | 1.621508 | 1,108.045119 | 23.629028 | 16.435843 | 17.252339 | 14.997708 | 9.19368 | 10.601929 | 6.945681 | 8.293756 | 4.65 | 5.547569 | 2.966775 | 3.73675 | -2.96 | 10,251,574.510953 | 23.697864 | 9.265242 | 5.086362 | 180.51265 | 32.15092 | 30.15592 | 17.692941 | 5.90718 | 5.90718 | 10.304165 | 18.339259 | 19.67403 | 8.417797 | 0 | 0 | 6.420822 | 6.420822 | 18.976043 | 37.139875 | 39.100265 | 0 | 24.24113 | 11.467335 | 43.423284 | 12.340549 | 12.65464 | 0 | 0 | 21.923097 | 5.817863 | 0 | 0 | 80.924868 | 28.813188 | 0 | 19.069544 | 12.65464 | 0 | 11.163878 | 0 | 260.89 | 59.307047 | 28.219926 | 0 | 29.823384 | 0 | 0 | 17.22174 | 4.722095 | 0 | 19.135021 | 21.937865 | 37.107707 | 0 | 34.415753 | 20.602848 | 16.62553 | -1.718142 | -1.31542 | -3.434043 | -0.738475 | -4.629093 | 0.533333 | 32 | 9 | 16 | 0 | 1 | 1 | 0 | 2 | 2 | 14 | 6 | 17 | 9 | 0 | 1 | 1 | 3 | -4.0019 | 105.0773 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)N)N)O)O)N |
1,764 | 10.341994 | 10.341994 | 0.106023 | -0.819322 | 0.37244 | 318.457 | 288.217 | 318.219495 | 128 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.913043 | 1.478261 | 2.043478 | 16.365242 | 10.127583 | 2.006389 | -2.017331 | 2.02165 | -2.031978 | 5.660467 | -0.1367 | 2.511997 | 3.648751 | 428.16774 | 17.175516 | 14.103276 | 14.103276 | 11.163902 | 8.34591 | 8.34591 | 5.195936 | 5.195936 | 3.023185 | 3.023185 | 1.791688 | 1.791688 | -1.87 | 88,756.395152 | 21.13 | 16.49965 | 18.080459 | 139.975126 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 67.683938 | 38.52493 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 57.973455 | 0 | 60.760201 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 51.869489 | 60.760201 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 25.683286 | 0 | 12.15204 | 12.15204 | 43.379858 | 5.106527 | 0 | 0 | 10.341994 | 18.100155 | 0 | -0.819322 | 0 | 24.746382 | 2.130792 | 0 | 0.45 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 13 | 0 | 0 | 0 | 0 | 4.9635 | 97.3356 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O |
1,765 | 11.118604 | 11.118604 | 0.028437 | -0.073554 | 0.224898 | 302.458 | 272.218 | 302.22458 | 122 | 0 | 0.305875 | -0.458108 | 0.458108 | 0.305875 | 1.045455 | 1.818182 | 2.590909 | 16.543794 | 10.089496 | 2.163862 | -2.180867 | 2.143043 | -2.206659 | 5.699198 | -0.150299 | 2.518006 | 2.028402 | 401.930307 | 15.882623 | 13.87661 | 13.87661 | 10.825699 | 8.6541 | 8.6541 | 5.643588 | 5.643588 | 3.577327 | 3.577327 | 2.290844 | 2.290844 | -1.57 | 86,483.440471 | 18.478948 | 13.117918 | 10.199421 | 135.183975 | 4.736863 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 62.297521 | 44.60095 | 6.420822 | 0 | 9.5314 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 12.073272 | 9.5314 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 12.073272 | 6.420822 | 25.683286 | 25.683286 | 0 | 18.22806 | 37.303838 | 4.736863 | 5.212155 | 0 | 11.118604 | 0 | 0 | -0.073554 | 0 | 26.509794 | 2.233001 | 0 | 0.55 | 22 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 10 | 0 | 1 | 1 | 1 | 5.6674 | 93.667 | 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 | 7 | 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 | 2 | 0 | CCCCCC=CCC=CCC=CC=CC1CCCC(=O)O1 |
1,766 | 10.349098 | 10.349098 | 0.115216 | -0.811276 | 0.240607 | 322.489 | 288.217 | 322.250795 | 132 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.956522 | 1.695652 | 2.434783 | 16.365243 | 10.096204 | 2.00681 | -2.017477 | 2.070887 | -2.031979 | 5.660455 | -0.1367 | 2.511997 | 3.489041 | 355.898287 | 17.175516 | 14.622302 | 14.622302 | 11.163902 | 9.04625 | 9.04625 | 5.929916 | 5.929916 | 3.634163 | 3.634163 | 2.243356 | 2.243356 | -1.35 | 88,756.395152 | 21.65 | 17.010981 | 18.601699 | 141.354332 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 75.483966 | 32.104108 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 83.656741 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 77.552775 | 36.456121 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 12.841643 | 38.52493 | 6.07602 | 12.15204 | 25.151798 | 5.106527 | 0 | 0 | 10.349098 | 18.119636 | 0 | -0.811276 | 0 | 22.600852 | 2.24169 | 0 | 0.65 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 15 | 0 | 0 | 0 | 0 | 5.4115 | 97.5236 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 5 | 0 | CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O |
1,767 | 10.334474 | 10.334474 | 0.08344 | -0.838195 | 0.356189 | 322.445 | 292.205 | 322.214409 | 130 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.826087 | 1.304348 | 1.782609 | 16.365299 | 10.112023 | 2.007657 | -2.024272 | 2.041278 | -2.03193 | 5.66047 | -0.136702 | 2.494552 | 3.819846 | 407.592675 | 17.338653 | 13.973139 | 13.973139 | 11.057749 | 8.321285 | 8.321285 | 5.456045 | 5.456045 | 3.216052 | 3.216052 | 1.899768 | 1.899768 | -1.65 | 78,760.484185 | 21.35 | 15.253563 | 16.54656 | 139.09402 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 74.794363 | 19.262465 | 6.420822 | 12.207933 | 20.114119 | 5.969305 | 0 | 0 | 0 | 64.077421 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 0 | 51.869489 | 48.608161 | 0 | 0 | 0 | 77.76 | 12.073272 | 15.007592 | 0 | 12.524788 | 12.841643 | 25.683286 | 0 | 24.30408 | 24.30408 | 6.923737 | 5.106527 | 0 | 0 | 10.334474 | 27.74213 | 0 | -0.838195 | 0 | 18.455246 | 2.139679 | 0 | 0.526316 | 23 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 13 | 0 | 0 | 0 | 0 | 3.7682 | 94.2024 | 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 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCCCCC(C=CC=CC=CC=CC(CCCC(=O)O)O)O |
1,768 | 10.370021 | 10.370021 | 0.0052 | -0.973631 | 0.252797 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.958333 | 1.708333 | 2.416667 | 16.365566 | 10.06705 | 2.123932 | -2.127731 | 2.062069 | -2.232189 | 5.66043 | -0.136801 | 2.547587 | 3.810691 | 421.354786 | 18.045759 | 14.680246 | 14.680246 | 11.574586 | 8.804449 | 8.804449 | 5.744749 | 5.744749 | 3.475638 | 3.475638 | 2.029702 | 2.029702 | -1.65 | 135,080.724835 | 22.35 | 16.216344 | 15.253563 | 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 | 12.841643 | 6.420822 | 12.841643 | 25.338485 | 12.15204 | 12.15204 | 25.151798 | 5.106527 | 0 | 0 | 10.370021 | 27.880208 | 0 | -0.890966 | 0 | 19.773268 | 2.200803 | 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 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O |
1,769 | 10.344922 | 10.344922 | 0.109707 | -0.816049 | 0.263028 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.956522 | 1.652174 | 2.347826 | 16.365242 | 10.127438 | 2.006509 | -2.017336 | 2.026379 | -2.031978 | 5.660461 | -0.1367 | 2.511997 | 3.593369 | 391.690967 | 17.175516 | 14.362789 | 14.362789 | 11.163902 | 8.69608 | 8.69608 | 5.576363 | 5.576363 | 3.322995 | 3.322995 | 1.984044 | 1.984044 | -1.61 | 88,756.395152 | 21.39 | 16.755264 | 18.341087 | 140.664729 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 68.373541 | 38.52493 | 6.420822 | 6.103966 | 15.007592 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 57.53 | 12.073272 | 9.901065 | 0 | 6.420822 | 12.841643 | 12.841643 | 25.683286 | 6.07602 | 18.22806 | 31.227818 | 5.106527 | 0 | 0 | 10.344922 | 18.107856 | 0 | -0.816049 | 0 | 23.645674 | 2.217597 | 0 | 0.55 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 14 | 0 | 0 | 0 | 0 | 5.1875 | 97.4296 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O |
1,770 | 10.411568 | 10.411568 | 0.084707 | -0.83504 | 0.132583 | 336.472 | 304.216 | 336.23006 | 136 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 1 | 1.708333 | 2.375 | 17.111586 | 10.12633 | 2.049844 | -2.059765 | 2.057133 | -2.075901 | 5.660479 | -0.266656 | 2.566708 | 3.736713 | 407.861911 | 17.882623 | 14.771037 | 14.771037 | 11.701907 | 8.856157 | 8.856157 | 5.652876 | 5.652876 | 3.439642 | 3.439642 | 2.059601 | 2.059601 | -1.65 | 153,512.229457 | 22.35 | 17.699934 | 16.715932 | 145.707569 | 5.106527 | 6.103966 | 0 | 0 | 0 | 5.969305 | 10.051773 | 4.887571 | 0 | 0 | 68.373541 | 38.52493 | 6.420822 | 0 | 20.045871 | 5.969305 | 0 | 0 | 0 | 70.815098 | 0 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 22.437034 | 9.682108 | 0 | 64.711132 | 48.608161 | 0 | 0 | 0 | 66.76 | 12.073272 | 4.794537 | 0 | 6.420822 | 12.841643 | 12.841643 | 25.683286 | 6.07602 | 18.22806 | 36.115389 | 10.363763 | 0 | 0 | 14.715533 | 17.29699 | 0 | -0.83504 | 0 | 23.608615 | 2.213902 | 0 | 0.55 | 24 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 15 | 0 | 0 | 0 | 0 | 5.6848 | 98.9246 | 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 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO |
1,771 | 12.315921 | 12.315921 | 0.083692 | -1.281844 | 0.322668 | 443.46 | 418.26 | 443.180484 | 170 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.21875 | 1.9375 | 2.59375 | 16.371438 | 9.905787 | 2.229599 | -2.247706 | 2.231689 | -2.406291 | 5.962155 | -0.140088 | 2.747642 | 1.541466 | 1,065.34018 | 23.250348 | 17.258727 | 17.258727 | 15.223254 | 10.195523 | 10.195523 | 7.764098 | 7.764098 | 5.403 | 5.403 | 3.627256 | 3.627256 | -3.89 | 10,533,591.215823 | 22.787589 | 9.944598 | 5.836436 | 182.610496 | 31.564278 | 11.859704 | 0 | 5.948339 | 11.466447 | 11.938611 | 14.383612 | 4.794537 | 4.983979 | 0 | 12.132734 | 49.297378 | 18.52903 | 5.563451 | 24.596666 | 29.611992 | 0 | 15.284746 | 5.917906 | 38.145949 | 17.595212 | 51.309627 | 0 | 0 | 21.926512 | 11.766202 | 0 | 0 | 50.613399 | 22.430718 | 5.917906 | 40.747357 | 29.060005 | 0 | 0 | 0 | 187.5 | 23.887631 | 19.178149 | 0 | 30.267155 | 29.910344 | 18.405095 | 0 | 24.265468 | 0 | 20.601534 | 15.946722 | 0 | 0 | 52.855541 | 23.41453 | 7.122727 | -2.041091 | 5.522827 | 1.597885 | 0.694248 | 0 | 0.380952 | 32 | 7 | 11 | 0 | 1 | 1 | 1 | 1 | 2 | 7 | 6 | 11 | 9 | 0 | 0 | 0 | 3 | 0.6169 | 115.4766 | 2 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 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(CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
1,772 | 10.756944 | 10.756944 | 0.125 | -0.125 | 0.341477 | 113.16 | 102.072 | 113.084064 | 46 | 0 | 0.167105 | -0.623653 | 0.623653 | 0.167105 | 1.625 | 2.25 | 2.375 | 16.479364 | 10.03582 | 2.294325 | -2.161025 | 2.187496 | -2.265675 | 5.530201 | -0.526817 | 1.862419 | 2.73057 | 126.490225 | 6.198671 | 5.347026 | 5.347026 | 3.627827 | 2.926182 | 2.926182 | 2.859479 | 2.859479 | 1.647673 | 1.647673 | 0.892346 | 0.892346 | -0.53 | 63.322252 | 5.603869 | 1.471472 | 0.702861 | 49.411697 | 5.207253 | 0 | 11.753526 | 0 | 0 | 0 | 0 | 4.738834 | 0 | 0 | 0 | 0 | 26.689118 | 0 | 4.738834 | 6.214601 | 0 | 0 | 0 | 32.228043 | 0 | 5.207253 | 0 | 0 | 0 | 0 | 0 | 0 | 16.49236 | 0 | 5.207253 | 26.689118 | 0 | 0 | 0 | 0 | 26.07 | 0 | 5.207253 | 0 | 5.538925 | 0 | 17.580477 | 0 | 6.214601 | 13.847474 | 0 | 0 | 1.048611 | 0 | 0 | 10.756944 | -0.125 | 0 | 0 | 3.645833 | 3.923611 | 0 | 0.833333 | 8 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1.1399 | 33.0044 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(CCC=[N+]1[O-])C |
1,773 | 12.313109 | 12.313109 | 0.351944 | -1.139282 | 0.800195 | 252.273 | 240.177 | 252.089878 | 94 | 0 | 0.322409 | -0.315682 | 0.322409 | 0.315682 | 0.736842 | 1.210526 | 1.578947 | 16.18805 | 9.827899 | 2.48427 | -2.265719 | 2.317963 | -2.443135 | 6.090843 | -0.12243 | 2.764775 | 2.230836 | 583.608538 | 13.294682 | 10.089999 | 10.089999 | 9.232017 | 5.979615 | 5.979615 | 4.390299 | 4.390299 | 3.28229 | 3.28229 | 2.404675 | 2.404675 | -2.62 | 37,379.762502 | 11.469264 | 4.242357 | 1.688636 | 110.000261 | 5.316789 | 0 | 5.538925 | 0 | 5.90718 | 6.031115 | 10.111326 | 4.794537 | 0 | 0 | 60.663671 | 11.126903 | 0 | 0 | 9.589074 | 11.938294 | 0 | 10.633577 | 0 | 5.538925 | 0 | 71.790574 | 0 | 0 | 10.633577 | 4.794537 | 0 | 0 | 11.938294 | 10.333462 | 0 | 11.126903 | 60.663671 | 0 | 0 | 0 | 58.2 | 11.57004 | 9.589074 | 0 | 5.90718 | 0 | 11.126903 | 0 | 0 | 60.663671 | 10.633577 | 0 | 0 | 0 | 23.885787 | 5.065825 | 0.341366 | -0.351944 | 17.975634 | 0 | 0 | 0 | 0.066667 | 19 | 2 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 2 | 4 | 2 | 0 | 1 | 1 | 3 | 1.7696 | 70.3384 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3 |
1,774 | 11.672315 | 11.672315 | 0.015985 | -0.539537 | 0.525068 | 223.192 | 214.12 | 223.070539 | 84 | 0 | 0.414588 | -0.446861 | 0.446861 | 0.414588 | 1.5 | 2.3125 | 3.125 | 16.56479 | 10.184629 | 2.401439 | -2.279231 | 2.294057 | -2.454888 | 5.942339 | 0.178906 | 2.595972 | 2.210863 | 524.895334 | 11.284093 | 8.188086 | 8.188086 | 7.664704 | 4.762399 | 4.762399 | 3.632442 | 3.632442 | 2.630853 | 2.630853 | 1.940495 | 1.940495 | -2.25 | 7,107.771411 | 9.010771 | 2.873661 | 1.062436 | 89.404981 | 20.771298 | 12.424745 | 5.687386 | 5.948339 | 0 | 11.652507 | 9.694447 | 4.794537 | 4.983979 | 0 | 0 | 0 | 6.544756 | 6.041841 | 9.5314 | 23.546828 | 0 | 9.967957 | 0 | 6.041841 | 29.102004 | 10.353804 | 0 | 0 | 21.509633 | 22.248126 | 0 | 0 | 35.254676 | 4.736863 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 113.34 | 11.652507 | 9.589074 | 0 | 24.284448 | 12.362619 | 0 | 4.89991 | 0 | 0 | 15.284746 | 10.47053 | 4.877149 | 0 | 30.728265 | 2.986806 | 5.047643 | 0.4258 | -0.160625 | -0.523313 | 0.784944 | 0 | 0.375 | 16 | 4 | 8 | 0 | 2 | 2 | 0 | 1 | 1 | 6 | 3 | 8 | 0 | 0 | 1 | 1 | 3 | -0.8972 | 55.3748 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 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 | C1C2COC(=O)N2C3=C(N1)NC(=NC3=O)N |
1,775 | 10.289715 | 10.289715 | 0.210679 | -0.74603 | 0.2866 | 302.458 | 272.218 | 302.22458 | 122 | 0 | 0.302875 | -0.48123 | 0.48123 | 0.302875 | 0.909091 | 1.590909 | 2.272727 | 16.365133 | 10.164306 | 1.921341 | -1.901737 | 2.003805 | -1.919515 | 5.660899 | -0.136594 | 2.498265 | 3.442332 | 405.158519 | 16.305272 | 13.890631 | 13.890631 | 10.770056 | 8.394988 | 8.394988 | 5.186369 | 5.186369 | 3.056007 | 3.056007 | 1.802893 | 1.802893 | -1.75 | 61,147.523799 | 20.25 | 17.301948 | 18.25 | 135.559323 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 5.920434 | 62.141935 | 32.104108 | 19.262465 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 71.131953 | 0 | 36.456121 | 0 | 11.840869 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 11.840869 | 71.131953 | 36.456121 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 12.841643 | 19.262465 | 25.683286 | 0 | 0 | 55.220726 | 5.106527 | 0 | 0 | 10.289715 | 8.469062 | 0 | 5.272327 | 0 | 22.408353 | 2.227209 | 0 | 0.55 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 12 | 0 | 0 | 0 | 0 | 5.6639 | 94.6758 | 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 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCCCCC=CCC=CCC=CCC#CCCCC(=O)O |
1,776 | 10.417361 | 10.417361 | 0.250262 | -0.717882 | 0.2637 | 320.473 | 288.217 | 320.235145 | 130 | 0 | 0.302841 | -0.48123 | 0.48123 | 0.302841 | 0.956522 | 1.652174 | 2.347826 | 16.595669 | 10.107007 | 2.360807 | -1.919472 | 2.296258 | -1.974584 | 5.660516 | -0.136657 | 3.261912 | 1.90983 | 395.690967 | 16.752866 | 14.45358 | 14.45358 | 11.236382 | 9.059115 | 9.059115 | 6.116055 | 6.116055 | 3.954 | 3.954 | 2.497318 | 2.497318 | -1.35 | 194,843.766759 | 19.696189 | 13.122341 | 11.820719 | 140.667812 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 56.221501 | 44.945751 | 6.420822 | 12.207933 | 14.637928 | 5.969305 | 0 | 0 | 0 | 83.339886 | 0 | 36.456121 | 0 | 0 | 0 | 0 | 0 | 0 | 23.283765 | 9.5314 | 0 | 71.131953 | 36.456121 | 0 | 0 | 0 | 49.83 | 5.969305 | 4.794537 | 0 | 12.524788 | 6.103966 | 32.104108 | 25.683286 | 0 | 0 | 43.379858 | 9.84339 | 5.527374 | 0 | 10.417361 | 8.5763 | 0 | -0.717882 | 0 | 23.799089 | 2.231093 | 0 | 0.65 | 23 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 14 | 0 | 1 | 1 | 1 | 5.4279 | 95.5608 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O |
1,777 | 11.625253 | 11.625253 | 0.195082 | -1.212872 | 0.825115 | 258.06 | 253.02 | 256.964648 | 82 | 0 | 0.351953 | -0.476565 | 0.476565 | 0.351953 | 1.25 | 1.9375 | 2.5625 | 35.496835 | 10.16347 | 2.104428 | -2.024829 | 2.238345 | -2.093371 | 6.380261 | 0.069057 | 2.146714 | 2.925557 | 648.28958 | 11.869879 | 7.75169 | 9.263548 | 7.486071 | 4.24187 | 4.997799 | 3.162588 | 4.006224 | 2.07658 | 2.592889 | 1.422249 | 2.008794 | -1.52 | 3,567.83804 | 10.980103 | 3.808227 | 1.770388 | 99.421468 | 10.090506 | 5.693928 | 5.42879 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 23.20188 | 12.132734 | 11.089 | 15.925558 | 9.901065 | 40.07411 | 0 | 4.983979 | 0 | 0 | 0 | 44.161623 | 0 | 0 | 5.42879 | 0 | 0 | 23.20188 | 16.059811 | 0 | 0 | 10.488465 | 22.993638 | 10.045267 | 10.902925 | 0 | 70.16 | 11.398096 | 9.589074 | 0 | 16.102786 | 10.539334 | 6.066367 | 12.132734 | 0 | 0 | 4.983979 | 28.308407 | 0 | 11.60194 | 24.936158 | 9.528115 | -0.34162 | -1.212872 | 3.877168 | 0 | 0 | 0 | 0 | 16 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 6 | 1 | 0 | 0 | 0 | 2 | 2.5331 | 61.548 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl |
1,778 | 10.267936 | 10.267936 | 0.17802 | -0.772393 | 0.593853 | 296.41 | 272.218 | 296.17763 | 116 | 0 | 0.302875 | -0.48123 | 0.48123 | 0.302875 | 0.727273 | 1.181818 | 1.636364 | 16.365133 | 10.185239 | 1.921142 | -1.868875 | 1.961791 | -1.919559 | 5.660927 | -0.136594 | 2.498265 | 3.583234 | 541.456014 | 16.305272 | 13.42653 | 13.42653 | 10.770056 | 7.816818 | 7.816818 | 4.648942 | 4.648942 | 2.628079 | 2.628079 | 1.47575 | 1.47575 | -2.29 | 61,147.523799 | 19.71 | 16.763447 | 17.71 | 134.625809 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.840869 | 55.287986 | 12.841643 | 19.262465 | 19.262465 | 9.901065 | 5.969305 | 0 | 0 | 0 | 71.131953 | 0 | 0 | 0 | 47.363475 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 47.363475 | 71.131953 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 32.104108 | 6.420822 | 19.262465 | 0 | 0 | 54.287212 | 5.106527 | 0 | 0 | 10.267936 | 8.447283 | 0 | 23.047949 | 0 | 7.717985 | 2.185513 | 0 | 0.55 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 0 | 0 | 0 | 0 | 4.0055 | 90.5838 | 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 | 3 | 0 | CCCCCC#CCC#CCC#CCC#CCCCC(=O)O |
1,779 | 10.276287 | 10.276287 | 0.18904 | -0.762847 | 0.491164 | 300.442 | 272.218 | 300.20893 | 120 | 0 | 0.302875 | -0.48123 | 0.48123 | 0.302875 | 0.727273 | 1.227273 | 1.818182 | 16.365133 | 10.102473 | 1.922065 | -1.957042 | 2.055351 | -1.91956 | 5.660914 | -0.136594 | 2.498265 | 3.433336 | 457.141725 | 16.305272 | 13.840743 | 13.840743 | 10.770056 | 8.359711 | 8.359711 | 5.179272 | 5.179272 | 3.076302 | 3.076302 | 1.836886 | 1.836886 | -1.85 | 61,147.523799 | 20.15 | 17.202219 | 18.15 | 135.626583 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.840869 | 62.709583 | 12.841643 | 19.262465 | 12.841643 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 0 | 0 | 35.522606 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 35.522606 | 83.973597 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 25.683286 | 6.420822 | 38.52493 | 0 | 0 | 42.446343 | 5.106527 | 0 | 0 | 10.276287 | 8.455634 | 0 | 17.292244 | 0 | 11.408803 | 2.233699 | 0 | 0.65 | 22 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 9 | 0 | 0 | 0 | 0 | 4.7823 | 92.0418 | 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 | 6 | 0 | CCCCCCCCC#CCC#CCC#CCCCC(=O)O |
1,780 | 9.49641 | 9.49641 | 0.195198 | 0.195198 | 0.320294 | 396.454 | 376.294 | 396.169859 | 148 | 0 | 0.138065 | -0.507966 | 0.507966 | 0.138065 | 0.7 | 1.3 | 2.033333 | 16.254662 | 10.139119 | 2.162403 | -2.100156 | 2.274829 | -2.203872 | 5.856738 | 0.475171 | 3.514418 | 1.366521 | 1,362.020406 | 20.078775 | 16.106707 | 16.106707 | 14.725479 | 9.988601 | 9.988601 | 7.56747 | 7.56747 | 5.55725 | 5.55725 | 3.997331 | 3.997331 | -3.68 | 22,055,676.967919 | 17.201637 | 6.688079 | 2.918317 | 171.749491 | 15.074484 | 17.398321 | 0 | 0 | 0 | 0 | 10.633577 | 9.967957 | 0 | 0 | 6.066367 | 60.160755 | 24.216416 | 28.232578 | 5.106527 | 22.066803 | 0 | 30.569491 | 0 | 6.165776 | 13.089513 | 66.227122 | 0 | 28.525224 | 10.633577 | 0 | 5.749512 | 0 | 38.131954 | 0 | 0 | 11.729227 | 60.663671 | 0 | 44.842515 | 0 | 101.65 | 0 | 5.106527 | 0 | 11.915287 | 0 | 57.932028 | 5.563451 | 12.132734 | 24.265468 | 49.850981 | 4.983979 | 0 | 0 | 16.264806 | 16.385766 | 6.926285 | 1.842425 | 19.426674 | 0.195198 | 1.958847 | 0 | 0.130435 | 30 | 5 | 7 | 0 | 1 | 1 | 3 | 2 | 5 | 5 | 5 | 7 | 3 | 0 | 1 | 1 | 6 | 3.6702 | 117.0286 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CNC(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O |
1,781 | 11.15399 | 11.15399 | 0.016866 | -0.842237 | 0.512768 | 451.379 | 431.219 | 450.068402 | 152 | 0 | 0.404438 | -0.441545 | 0.441545 | 0.404438 | 1.206897 | 1.862069 | 2.448276 | 35.496837 | 10.147393 | 2.215261 | -2.136186 | 2.372391 | -2.153095 | 7.989647 | 0.145404 | 2.974963 | 2.075053 | 988.965841 | 20.965891 | 15.932681 | 18.261035 | 13.829408 | 8.875414 | 10.44784 | 6.629655 | 8.564754 | 4.05639 | 5.587104 | 2.764927 | 4.681436 | -2.22 | 2,946,106.069697 | 21.487942 | 9.518994 | 5.65355 | 182.938273 | 15.03763 | 10.850364 | 6.606882 | 0 | 0 | 6.09324 | 4.983979 | 9.778516 | 0 | 0 | 48.811239 | 41.813193 | 27.334437 | 12.238684 | 9.5314 | 41.057005 | 0 | 14.535057 | 5.733667 | 42.838462 | 0 | 69.852573 | 0 | 0 | 5.733667 | 4.794537 | 0 | 34.963765 | 20.628297 | 17.888501 | 0 | 36.847164 | 52.646966 | 10.045267 | 0 | 0 | 83.03 | 6.09324 | 4.794537 | 0 | 12.524788 | 22.414428 | 21.178823 | 11.761885 | 18.460054 | 28.832568 | 18.831453 | 38.656389 | 7.055414 | 13.875043 | 20.85857 | 2.046647 | 7.096082 | 0.76214 | 9.25496 | 2.627524 | 4.645843 | 0 | 0.25 | 29 | 2 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 6 | 1 | 9 | 7 | 0 | 0 | 0 | 3 | 5.5031 | 114.6124 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl |
1,782 | 11.811195 | 11.811195 | 0.342298 | -0.342298 | 0.615455 | 363.438 | 346.302 | 363.092914 | 130 | 0 | 0.307639 | -0.496768 | 0.496768 | 0.307639 | 1 | 1.769231 | 2.5 | 32.166602 | 10.140093 | 2.246743 | -2.127886 | 2.457865 | -2.03979 | 8.082935 | -0.133607 | 3.096759 | 1.961375 | 1,002.10548 | 18.095647 | 14.43106 | 15.247556 | 12.669035 | 8.192465 | 9.008962 | 5.813611 | 6.86581 | 4.122447 | 5.312803 | 2.965894 | 4.096242 | -2.92 | 1,409,830.576752 | 16.543171 | 6.766224 | 2.906194 | 155.605722 | 14.040826 | 5.749512 | 5.759165 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 36.027353 | 41.961654 | 18.016064 | 23.396248 | 14.268263 | 28.395492 | 0 | 4.5671 | 0 | 11.819221 | 7.109798 | 78.117894 | 0 | 11.436898 | 4.736863 | 0 | 5.749512 | 11.761885 | 17.646202 | 9.5314 | 0 | 18.181117 | 71.755998 | 0 | 16.351688 | 0 | 40.46 | 0 | 4.794537 | 0 | 5.969305 | 5.759165 | 32.494898 | 6.923737 | 18.871682 | 54.72778 | 16.699834 | 9.473726 | 12.991667 | 1.596438 | 13.802559 | 0 | 2.880217 | 1.0046 | 19.843662 | 1.981334 | 1.425221 | 1.640968 | 0.095238 | 26 | 0 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 0 | 5 | 3 | 0 | 0 | 0 | 4 | 4.9805 | 103.2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC |
1,783 | 12.436195 | 12.436195 | 0.416372 | -0.416372 | 0.620835 | 392.48 | 372.32 | 392.119464 | 142 | 0 | 0.414317 | -0.496768 | 0.496768 | 0.414317 | 1 | 1.75 | 2.464286 | 32.166602 | 10.140502 | 2.25978 | -2.164844 | 2.459133 | -2.223736 | 8.082937 | 0.162494 | 3.154074 | 1.936612 | 1,051.653643 | 19.672998 | 15.878273 | 16.69477 | 13.579719 | 8.810499 | 9.626995 | 6.482364 | 7.534563 | 4.431177 | 5.621533 | 3.000762 | 4.13111 | -3.12 | 3,521,094.325297 | 18.252968 | 7.480396 | 3.269592 | 167.730498 | 18.940735 | 5.749512 | 5.759165 | 0 | 0 | 6.09324 | 0 | 4.794537 | 0 | 0 | 36.027353 | 41.961654 | 25.187671 | 23.396248 | 14.268263 | 28.519426 | 0 | 9.467009 | 0 | 4.895483 | 21.205142 | 78.117894 | 0 | 11.436898 | 4.736863 | 4.794537 | 5.749512 | 11.761885 | 36.765391 | 4.736863 | 0 | 11.257379 | 71.755998 | 0 | 16.351688 | 0 | 43.7 | 6.09324 | 4.794537 | 0 | 0 | 5.759165 | 32.494898 | 4.89991 | 32.967026 | 54.72778 | 16.699834 | 9.473726 | 13.203961 | 1.589635 | 15.823845 | 0 | 2.837677 | 1.313565 | 19.843662 | 1.564961 | 0 | 4.98936 | 0.136364 | 28 | 0 | 5 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 0 | 6 | 3 | 0 | 0 | 0 | 4 | 5.1156 | 111.602 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)C(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC |
1,784 | 5.763567 | 5.763567 | 0.681767 | 0.681767 | 0.699194 | 314.385 | 292.209 | 314.163043 | 122 | 0 | 0.215753 | -0.493601 | 0.493601 | 0.215753 | 1.130435 | 2 | 2.695652 | 16.493832 | 10.1437 | 2.092744 | -2.068964 | 2.154265 | -2.014947 | 5.944941 | 0.303021 | 3.230347 | 1.323357 | 646.541239 | 15.907567 | 13.455671 | 13.455671 | 11.309663 | 8.138009 | 8.138009 | 5.65344 | 5.65344 | 3.699752 | 3.699752 | 2.505722 | 2.505722 | -2.3 | 344,367.922434 | 15.590178 | 7.809739 | 4.58227 | 135.854892 | 13.996821 | 18.116641 | 0 | 5.897745 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 5.156663 | 50.45167 | 18.05064 | 18.845566 | 13.996821 | 5.897745 | 0 | 5.156663 | 4.992405 | 32.607024 | 19.75852 | 47.349462 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.812929 | 11.157685 | 6.923737 | 36.280092 | 39.847335 | 0 | 0 | 0 | 56.85 | 0 | 0 | 0 | 0 | 6.606882 | 67.499809 | 0 | 0 | 37.255573 | 10.149068 | 13.996821 | 16.395281 | 0 | 4.299468 | 3.889937 | 1.956433 | 2.591169 | 9.918179 | 4.179474 | 4.103392 | 0 | 0.444444 | 23 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 5 | 8 | 0 | 0 | 0 | 3 | 3.55162 | 88.088 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3 |
1,785 | 5.78469 | 5.78469 | 0.247037 | 0.247037 | 0.688767 | 328.412 | 304.22 | 328.178693 | 128 | 0 | 0.216034 | -0.493601 | 0.493601 | 0.216034 | 1.166667 | 2 | 2.666667 | 16.495075 | 10.143661 | 2.152415 | -2.068902 | 2.168249 | -2.021609 | 5.947284 | 0.302932 | 3.197152 | 1.338799 | 676.175277 | 16.77781 | 14.325914 | 14.325914 | 11.70351 | 8.565579 | 8.565579 | 6.212383 | 6.212383 | 3.913169 | 3.913169 | 2.628057 | 2.628057 | -2.3 | 475,851.254995 | 16.55403 | 7.994371 | 4.599679 | 142.219834 | 13.996821 | 18.116641 | 0 | 5.897745 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 5.156663 | 57.375408 | 18.05064 | 18.342651 | 13.996821 | 5.897745 | 0 | 5.156663 | 4.992405 | 45.572602 | 13.213764 | 47.349462 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.310013 | 11.157685 | 6.923737 | 43.203829 | 39.847335 | 0 | 0 | 0 | 56.85 | 0 | 0 | 0 | 6.041841 | 6.606882 | 60.955053 | 0 | 0 | 44.17931 | 10.149068 | 13.996821 | 16.535272 | 0 | 4.452245 | 3.894048 | 1.953014 | 2.586416 | 10.188549 | 4.171548 | 5.385573 | 0 | 0.473684 | 24 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 5 | 8 | 0 | 0 | 0 | 3 | 3.94012 | 92.683 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C |
1,786 | 6.275373 | 6.275373 | 0.585958 | 0.585958 | 0.670559 | 348.83 | 327.662 | 348.12407 | 128 | 0 | 0.215807 | -0.492032 | 0.492032 | 0.215807 | 1.208333 | 2.125 | 2.833333 | 35.495692 | 10.143436 | 2.121571 | -2.09228 | 2.263608 | -2.02368 | 6.319905 | 0.303193 | 3.234617 | 1.383147 | 712.039478 | 16.77781 | 13.756285 | 14.512214 | 11.720347 | 8.243658 | 8.621622 | 5.774264 | 6.181464 | 3.766152 | 4.061522 | 2.555015 | 2.790112 | -2.01 | 496,148.257124 | 16.834089 | 8.196143 | 4.507751 | 146.158158 | 13.996821 | 18.116641 | 0 | 5.897745 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 16.757603 | 44.385303 | 18.05064 | 23.8682 | 13.996821 | 17.498685 | 0 | 5.156663 | 4.992405 | 32.607024 | 19.75852 | 46.305728 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 30.812929 | 11.157685 | 6.923737 | 36.280092 | 33.780968 | 5.022633 | 0 | 0 | 56.85 | 0 | 0 | 0 | 0 | 36.428411 | 42.700913 | 0 | 0 | 31.189205 | 10.149068 | 25.597761 | 16.388764 | 6.275373 | 4.281937 | 4.470934 | 1.826472 | 2.305623 | 7.625236 | 4.015224 | 3.921547 | 0 | 0.444444 | 24 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 6 | 8 | 0 | 0 | 0 | 3 | 4.20502 | 93.098 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 3 | 0 | CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl |
1,787 | 11.991937 | 11.991937 | 0.030997 | -4.063075 | 0.129413 | 411.348 | 385.14 | 411.140666 | 156 | 0 | 0.326765 | -0.393579 | 0.393579 | 0.326765 | 1 | 1.666667 | 2.259259 | 31.19089 | 10.078762 | 2.239619 | -2.220428 | 2.350106 | -2.429619 | 7.512461 | -0.071496 | 2.579495 | 2.722389 | 744.084019 | 20.61252 | 14.537038 | 15.431466 | 12.546731 | 8.338145 | 10.135749 | 6.149516 | 7.926098 | 3.881122 | 4.779923 | 2.389869 | 3.025418 | -1.53 | 424,914.976612 | 23.509262 | 10.713658 | 8.348256 | 153.62137 | 35.529721 | 18.025796 | 0 | 0 | 5.559267 | 13.285506 | 19.327543 | 4.794537 | 0 | 0 | 6.420822 | 19.262465 | 12.706666 | 18.2743 | 34.777981 | 13.413625 | 0 | 9.967957 | 0 | 43.995186 | 24.630337 | 26.401536 | 0 | 0 | 16.565799 | 5.817863 | 0 | 7.595762 | 77.806337 | 10.98587 | 0 | 24.825916 | 9.589074 | 0 | 0 | 0 | 216.2 | 43.763554 | 29.473705 | 0 | 36.929624 | 12.841643 | 0 | 0 | 0 | 0 | 15.284746 | 14.893351 | 10.795878 | 0 | 45.496736 | 40.087663 | -1.254606 | 0.030997 | 0 | -3.554657 | -1.066713 | -4.063075 | 0.714286 | 27 | 9 | 12 | 0 | 0 | 0 | 0 | 1 | 1 | 8 | 9 | 13 | 12 | 0 | 0 | 0 | 1 | -2.5594 | 95.7454 | 0 | 4 | 4 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O |
1,788 | 5.819431 | 5.819431 | 0.250733 | 0.250733 | 0.578037 | 356.466 | 328.242 | 356.209993 | 140 | 0 | 0.216034 | -0.493601 | 0.493601 | 0.216034 | 1.076923 | 1.846154 | 2.538462 | 16.495074 | 10.10035 | 2.152447 | -2.071261 | 2.169826 | -2.02115 | 5.947292 | 0.303629 | 3.259617 | 1.249928 | 706.301199 | 18.192024 | 15.740128 | 15.740128 | 12.70351 | 9.565579 | 9.565579 | 6.91949 | 6.91949 | 4.413169 | 4.413169 | 2.98161 | 2.98161 | -2.3 | 1,270,038.115544 | 18.489868 | 9.412078 | 5.613214 | 154.949718 | 13.996821 | 18.116641 | 0 | 5.897745 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 24.419128 | 50.954586 | 18.05064 | 18.342651 | 13.996821 | 5.897745 | 0 | 5.156663 | 4.992405 | 58.414245 | 13.213764 | 47.349462 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.310013 | 11.157685 | 6.923737 | 56.045472 | 39.847335 | 0 | 0 | 0 | 56.85 | 0 | 0 | 0 | 6.041841 | 6.606882 | 54.534231 | 19.262465 | 0 | 37.255573 | 17.072805 | 13.996821 | 16.604276 | 0 | 4.464081 | 3.910802 | 1.97884 | 2.641972 | 10.271691 | 6.852475 | 5.44253 | 0 | 0.52381 | 26 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 5 | 10 | 0 | 0 | 0 | 3 | 4.72032 | 101.917 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C |
1,789 | 6.335932 | 6.335932 | 0.203303 | 0.203303 | 0.51124 | 390.911 | 363.695 | 390.17102 | 146 | 0 | 0.216088 | -0.492032 | 0.492032 | 0.216088 | 1.148148 | 1.962963 | 2.666667 | 35.495692 | 10.100304 | 2.167761 | -2.09363 | 2.268309 | -2.028055 | 6.319936 | 0.303804 | 3.263875 | 1.302726 | 772.537255 | 19.062267 | 16.040742 | 16.796671 | 13.114194 | 9.671228 | 10.049192 | 7.040313 | 7.447513 | 4.479569 | 4.774939 | 3.030904 | 3.266001 | -2.01 | 1,829,803.633328 | 19.743356 | 9.789139 | 5.994774 | 165.252984 | 13.996821 | 18.116641 | 0 | 5.897745 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 36.020068 | 44.888219 | 18.05064 | 23.365284 | 13.996821 | 17.498685 | 0 | 5.156663 | 4.992405 | 58.414245 | 13.213764 | 46.305728 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 30.310013 | 11.157685 | 6.923737 | 56.045472 | 33.780968 | 5.022633 | 0 | 0 | 56.85 | 0 | 0 | 0 | 6.041841 | 29.883654 | 42.700913 | 12.841643 | 0 | 38.112943 | 10.149068 | 25.597761 | 16.598176 | 6.335932 | 4.44655 | 4.504979 | 1.8526 | 2.362535 | 7.914665 | 6.647983 | 5.281025 | 0 | 0.52381 | 27 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 6 | 10 | 0 | 0 | 0 | 3 | 5.37372 | 106.927 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 5 | 0 | CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl |
1,790 | 11.269961 | 11.269961 | 0.056759 | -4.190398 | 0.830845 | 251.307 | 238.203 | 251.061614 | 90 | 0 | 0.294636 | -0.377159 | 0.377159 | 0.294636 | 1 | 1.588235 | 2.176471 | 32.239783 | 10.088934 | 2.14433 | -2.156233 | 2.292852 | -2.090688 | 7.856635 | 0.483956 | 2.255109 | 2.888652 | 662.505119 | 12.629392 | 9.583274 | 10.39977 | 7.909702 | 5.0761 | 6.516163 | 3.997902 | 5.387861 | 2.618773 | 3.530582 | 1.879465 | 2.585906 | -1.59 | 5,876.814209 | 11.882654 | 4.013398 | 2.112757 | 100.231422 | 4.89991 | 4.895483 | 0 | 0 | 10.118127 | 0 | 4.55275 | 0 | 8.417797 | 0 | 24.265468 | 12.132734 | 30.555179 | 0 | 12.970547 | 26.577962 | 0 | 0 | 0 | 4.895483 | 18.995254 | 36.398202 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 27.065891 | 10.118127 | 0 | 0 | 41.293686 | 0 | 10.772448 | 0 | 57.61 | 10.118127 | 12.970547 | 0 | 4.895483 | 5.386224 | 11.07361 | 6.066367 | 18.199101 | 31.127988 | 0 | 0 | 31.71504 | 0 | 1.842156 | 1.327616 | 0.910185 | 0 | 10.211091 | 0 | 0 | -0.422755 | 0.166667 | 17 | 1 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 1 | 5 | 2 | 0 | 0 | 0 | 2 | 2.1525 | 68.0896 | 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 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O |
1,791 | 11.507056 | 11.507056 | 0.040132 | -0.789624 | 0.465437 | 257.685 | 245.589 | 257.079186 | 92 | 0 | 0.302153 | -0.381653 | 0.381653 | 0.302153 | 1.352941 | 1.941176 | 2.411765 | 35.495697 | 10.358438 | 2.16965 | -2.130941 | 2.222182 | -2.246778 | 6.315924 | 0.09984 | 2.188333 | 3.251041 | 481.007193 | 13.162772 | 9.307118 | 10.063047 | 7.824275 | 4.468807 | 4.846771 | 3.308119 | 3.666133 | 1.720279 | 1.973826 | 1.030709 | 1.326513 | -2.09 | 3,873.348526 | 12.977069 | 4.829419 | 2.93911 | 102.470084 | 22.100912 | 0 | 28.442318 | 0 | 0 | 5.90718 | 4.794537 | 9.967957 | 4.992405 | 0 | 11.60094 | 0 | 14.095344 | 0 | 4.794537 | 35.1034 | 0 | 9.967957 | 16.45974 | 0 | 24.728921 | 10.847038 | 0 | 0 | 22.100912 | 11.635726 | 0 | 11.60094 | 35.930035 | 0 | 0 | 10.488465 | 4.992405 | 5.15311 | 0 | 0 | 136.51 | 5.90718 | 4.794537 | 0 | 22.624455 | 5.817863 | 0 | 0 | 18.995254 | 0 | 14.960362 | 28.801942 | 0 | 5.842958 | 24.174824 | 0.040132 | 15.535221 | -0.912286 | 0 | 0 | 0 | 3.430262 | 0.25 | 17 | 6 | 8 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 3 | 9 | 2 | 0 | 0 | 0 | 1 | -0.8082 | 65.9217 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N |
1,792 | 11.768484 | 11.768484 | 0.03366 | -0.759892 | 0.534117 | 311.777 | 293.633 | 311.126136 | 114 | 0 | 0.302153 | -0.381653 | 0.381653 | 0.302153 | 1.142857 | 1.761905 | 2.333333 | 35.495697 | 10.209864 | 2.205322 | -2.220049 | 2.263527 | -2.269918 | 6.316244 | 0.099839 | 2.685216 | 2.318062 | 562.969524 | 15.405413 | 11.549759 | 12.305688 | 9.986071 | 6.706835 | 7.084799 | 4.814954 | 5.172967 | 3.20227 | 3.455816 | 2.229864 | 2.47616 | -2.09 | 50,788.166839 | 15.301718 | 6.574506 | 3.719943 | 126.924021 | 22.100912 | 0 | 28.442318 | 0 | 0 | 5.90718 | 4.794537 | 9.967957 | 4.992405 | 0 | 24.442583 | 12.841643 | 13.089513 | 0 | 4.794537 | 35.1034 | 0 | 9.967957 | 16.45974 | 25.683286 | 23.72309 | 10.847038 | 0 | 0 | 22.100912 | 11.635726 | 0 | 11.60094 | 34.924204 | 0 | 0 | 36.171752 | 4.992405 | 5.15311 | 0 | 0 | 136.51 | 5.90718 | 4.794537 | 0 | 22.624455 | 5.817863 | 25.931156 | 12.841643 | 0 | 4.89991 | 14.960362 | 28.801942 | 0 | 6.134595 | 25.392916 | 0.125225 | 15.955043 | -0.66278 | 0 | 4.481522 | 1.684591 | 0 | 0.5 | 21 | 6 | 8 | 0 | 1 | 1 | 0 | 1 | 1 | 5 | 3 | 9 | 2 | 0 | 1 | 1 | 2 | 0.5062 | 82.2757 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N |
1,793 | 11.710471 | 11.710471 | 0.070833 | -0.781439 | 0.538946 | 299.766 | 281.622 | 299.126136 | 110 | 0 | 0.302153 | -0.381653 | 0.381653 | 0.302153 | 1.4 | 2 | 2.45 | 35.495697 | 10.284397 | 2.204655 | -2.264978 | 2.255188 | -2.31869 | 6.316339 | 0.09984 | 2.320077 | 3.278832 | 539.818332 | 15.447229 | 11.591575 | 12.347504 | 9.272963 | 6.010613 | 6.388578 | 4.293456 | 4.651469 | 2.53276 | 2.786307 | 1.688403 | 1.923733 | -2.09 | 16,324.064279 | 15.965835 | 6.376012 | 3.473536 | 121.56491 | 22.100912 | 0 | 28.442318 | 0 | 0 | 5.90718 | 4.794537 | 9.967957 | 4.992405 | 0 | 11.60094 | 20.771212 | 12.586597 | 0 | 4.794537 | 35.1034 | 0 | 9.967957 | 16.45974 | 26.813052 | 17.178334 | 10.847038 | 0 | 0 | 22.100912 | 11.635726 | 0 | 11.60094 | 34.421289 | 0 | 0 | 31.259677 | 4.992405 | 5.15311 | 0 | 0 | 136.51 | 5.90718 | 4.794537 | 0 | 28.666296 | 12.362619 | 0 | 0 | 0 | 25.671121 | 14.960362 | 28.801942 | 0 | 6.06555 | 25.048088 | 0.073049 | 15.824584 | -0.813679 | 0.157832 | 0 | 6.589021 | 0 | 0.454545 | 20 | 6 | 8 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 3 | 9 | 4 | 0 | 0 | 0 | 1 | 0.3605 | 79.7507 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C |
1,794 | 11.70396 | 11.70396 | 0.047007 | -0.789943 | 0.529376 | 299.766 | 281.622 | 299.126136 | 110 | 0 | 0.302153 | -0.381653 | 0.381653 | 0.302153 | 1.3 | 1.85 | 2.3 | 35.495697 | 10.080999 | 2.241571 | -2.328908 | 2.278278 | -2.387754 | 6.316391 | 0.09984 | 2.280037 | 3.291592 | 560.625447 | 15.662772 | 11.807118 | 12.563047 | 9.0356 | 5.7452 | 6.123164 | 5.14353 | 5.501543 | 2.620608 | 2.874155 | 1.277285 | 1.530832 | -2.09 | 12,640.527654 | 15.965835 | 5.494957 | 3.473536 | 121.56491 | 22.100912 | 0 | 28.442318 | 0 | 0 | 5.90718 | 4.794537 | 9.967957 | 4.992405 | 0 | 11.60094 | 20.771212 | 12.586597 | 0 | 4.794537 | 35.1034 | 0 | 9.967957 | 16.45974 | 26.310137 | 17.681249 | 10.847038 | 0 | 0 | 22.100912 | 11.635726 | 0 | 11.60094 | 34.421289 | 0 | 0 | 31.259677 | 4.992405 | 5.15311 | 0 | 0 | 136.51 | 5.90718 | 4.794537 | 0 | 28.16338 | 5.817863 | 0 | 0 | 11.947582 | 20.771212 | 14.960362 | 28.801942 | 0 | 6.048884 | 24.888192 | 0.047007 | 15.553147 | -0.89029 | 0 | 0 | 5.915707 | 1.798464 | 0.454545 | 20 | 6 | 8 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 3 | 9 | 2 | 0 | 0 | 0 | 1 | 0.3605 | 79.7507 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | CC(C)(C)N(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N |
1,795 | 5.899206 | 5.899206 | 0.676656 | 0.676656 | 0.585817 | 302.462 | 272.222 | 302.235814 | 122 | 0 | 0.119548 | -0.493576 | 0.493576 | 0.119548 | 1.045455 | 1.818182 | 2.590909 | 16.476732 | 10.101537 | 2.043137 | -2.067751 | 2.238409 | -2.016186 | 5.841637 | 0.304428 | 2.928816 | 1.733781 | 547.358801 | 15.62311 | 13.866067 | 13.866067 | 10.846867 | 8.777092 | 8.777092 | 6.029761 | 6.029761 | 4.169183 | 4.169183 | 2.858831 | 2.858831 | -1.48 | 137,967.749835 | 16.88311 | 9.519513 | 5.059425 | 133.790027 | 15.454509 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45.448667 | 43.148952 | 17.099769 | 6.606882 | 4.736863 | 10.902925 | 0 | 4.983979 | 5.733667 | 58.29031 | 13.151638 | 29.959396 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 18.135617 | 6.420822 | 0 | 57.43294 | 24.395945 | 0 | 10.902925 | 0 | 51.04 | 0 | 0 | 0 | 0 | 6.544756 | 30.714738 | 49.474605 | 0 | 6.066367 | 30.237293 | 10.47053 | 5.899206 | 0 | 3.289792 | 1.23844 | 8.09645 | 0.968847 | 6.277593 | 12.14623 | 3.750108 | 0 | 0.578947 | 22 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 11 | 0 | 0 | 0 | 2 | 4.7985 | 94.5451 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN |
1,796 | 10.883867 | 10.883867 | 0.232639 | -3.805009 | 0.485693 | 237.286 | 228.214 | 237.011059 | 78 | 0 | 0.363971 | -0.247309 | 0.363971 | 0.247309 | 1.642857 | 2.214286 | 2.571429 | 32.247988 | 10.710069 | 2.222241 | -1.8628 | 2.157027 | -2.343331 | 7.907552 | -0.714527 | 2.297965 | 3.116902 | 463.321343 | 10.930721 | 7.513019 | 9.146012 | 6.303549 | 3.479959 | 5.842775 | 2.522924 | 5.23558 | 1.235908 | 3.567174 | 0.709042 | 2.343142 | -1.06 | 967.443073 | 11.01728 | 3.594088 | 2.465112 | 84.596365 | 0 | 7.047672 | 0 | 0 | 14.362947 | 11.038738 | 0 | 18.351308 | 5.316789 | 4.681803 | 5.098682 | 11.336786 | 6.923737 | 0 | 17.894137 | 32.398815 | 0 | 5.098682 | 12.186646 | 11.263393 | 5.316789 | 0 | 0 | 0 | 15.137565 | 5.131558 | 0 | 11.336786 | 19.423659 | 21.8655 | 0 | 6.923737 | 4.339656 | 0 | 0 | 0 | 106.03 | 10.023291 | 13.212334 | 0 | 10.246835 | 5.131558 | 11.336786 | 18.653212 | 0 | 0 | 10.41547 | 5.138974 | 22.776969 | 0.801713 | 10.698062 | 11.252804 | 0 | -0.300723 | 0 | 0 | 1.315813 | -2.294638 | 0.4 | 14 | 3 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 2 | 9 | 2 | 0 | 0 | 0 | 1 | -1.4266 | 48.9669 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C |
1,797 | 13.189 | 13.189 | 0.374674 | -1.304767 | 0.600611 | 389.452 | 362.236 | 389.195071 | 152 | 0 | 0.370405 | -0.475397 | 0.475397 | 0.370405 | 1.214286 | 1.892857 | 2.464286 | 16.523674 | 9.970525 | 2.414427 | -2.36614 | 2.200933 | -2.610742 | 5.882163 | -0.149005 | 2.659715 | 2.211487 | 734.616523 | 20.681434 | 16.12935 | 16.12935 | 13.328606 | 9.30257 | 9.30257 | 6.739064 | 6.739064 | 4.481126 | 4.481126 | 3.152788 | 3.152788 | -2.87 | 1,282,184.569158 | 21.430303 | 9.889462 | 5.561703 | 163.88709 | 25.793756 | 0 | 6.103966 | 11.666345 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 37.255573 | 24.481115 | 20.01325 | 12.083682 | 24.227002 | 17.783665 | 0 | 10.216698 | 5.733667 | 44.876766 | 13.089513 | 47.730472 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 59.067263 | 25.541296 | 0 | 25.831748 | 42.16702 | 0 | 0 | 0 | 121.96 | 24.156953 | 19.490139 | 0 | 17.573524 | 19.510334 | 11.984273 | 12.999757 | 4.89991 | 37.255573 | 5.316789 | 10.47053 | 5.44856 | 0 | 37.723326 | 11.875448 | 7.10297 | -2.451856 | 8.051273 | 1.390743 | 4.192869 | 0 | 0.45 | 28 | 4 | 8 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 3 | 8 | 8 | 0 | 0 | 0 | 2 | 0.667 | 103.1889 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | CCCN(CCC1=CC=CC=C1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C |
1,798 | 5.433632 | 5.433632 | 0.325463 | 0.325463 | 0.371256 | 161.188 | 152.116 | 161.082173 | 60 | 0 | 0.270253 | -0.344575 | 0.344575 | 0.270253 | 1.5 | 2.333333 | 3.083333 | 14.860123 | 10.165854 | 2.024024 | -1.915291 | 2.094589 | -2.456317 | 5.953927 | -0.113724 | 2.49119 | 2.676772 | 429.30541 | 8.552042 | 6.411315 | 6.411315 | 5.770857 | 3.585865 | 3.585865 | 2.589807 | 2.589807 | 1.753574 | 1.753574 | 1.115152 | 1.115152 | -1.84 | 924.231496 | 6.844729 | 2.335571 | 0.934297 | 68.93206 | 4.983979 | 0 | 0 | 0 | 5.83562 | 0 | 11.142951 | 4.983979 | 0 | 0 | 0 | 18.199101 | 0 | 22.924173 | 5.409284 | 16.869021 | 0 | 9.967957 | 5.733667 | 0 | 0 | 30.089873 | 0 | 0 | 11.142951 | 0 | 0 | 0 | 15.803577 | 0 | 0 | 5.563451 | 24.526421 | 0 | 11.033401 | 0 | 80.29 | 0 | 0 | 0 | 0 | 5.83562 | 16.596853 | 0 | 6.32732 | 18.199101 | 9.967957 | 11.142951 | 0 | 0 | 7.051961 | 5.433632 | 8.121271 | 0.325463 | 5.594306 | 1.640034 | 0 | 0 | 0 | 12 | 5 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 1 | 0 | 0 | 0 | 2 | -0.9727 | 46.3155 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=[NH2+])N)NC=N2 |
1,799 | 7.207226 | 7.207226 | 0.075463 | 0.075463 | 0.426766 | 160.18 | 152.116 | 160.074896 | 60 | 0 | 0.122354 | -0.383681 | 0.383681 | 0.122354 | 1.5 | 2.333333 | 3.083333 | 14.860123 | 10.165854 | 1.986715 | -1.955137 | 2.099626 | -2.099184 | 5.973278 | 1.344045 | 2.49119 | 2.676772 | 429.30541 | 8.552042 | 6.333965 | 6.333965 | 5.770857 | 3.54719 | 3.54719 | 2.54814 | 2.54814 | 1.731245 | 1.731245 | 1.103123 | 1.103123 | -1.84 | 924.231496 | 6.844729 | 2.335571 | 0.934297 | 68.93206 | 10.717646 | 5.83562 | 0 | 0 | 0 | 0 | 5.409284 | 4.983979 | 0 | 0 | 0 | 18.199101 | 5.563451 | 17.360722 | 0 | 16.869021 | 5.409284 | 9.967957 | 5.733667 | 0 | 0 | 30.089873 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 15.803577 | 0 | 5.409284 | 5.563451 | 24.526421 | 0 | 11.033401 | 0 | 78.55 | 0 | 0 | 0 | 5.83562 | 5.563451 | 11.033401 | 0 | 12.393687 | 12.132734 | 9.967957 | 11.142951 | 0 | 0 | 7.003776 | 7.207226 | 7.831271 | 0.075463 | 5.429306 | 1.619626 | 0 | 0 | 0 | 12 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 4 | 1 | 0 | 0 | 0 | 2 | 0.84697 | 47.1098 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=N)N)NC=N2 |
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