diff --git "a/src/preds.csv" "b/src/preds.csv"
deleted file mode 100644--- "a/src/preds.csv"
+++ /dev/null
@@ -1,646 +0,0 @@
-smiles,NR-AhR,NR-AR,NR-AR-LBD,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53
-C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12.O=C(O)/C=C\C(=O)O,0.055257283,0.11146036,0.05580422,0.077209495,0.12697302,0.030377436,0.059946656,0.16972357,0.05354157,0.022496304,0.08737036,0.092316836
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-O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,0.5425764,0.07036376,0.05915829,0.24657173,0.18619312,0.047005292,0.14715798,0.43735203,0.23073497,0.09284286,0.4409829,0.29609278
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-Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1,0.81718343,0.09234621,0.04160903,0.23148431,0.35196257,0.053405367,0.03282166,0.4181112,0.27885357,0.08614528,0.5179324,0.18569054
-O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,0.102459066,0.033307258,0.02359098,0.12275215,0.080206215,0.027515134,0.09208244,0.33559135,0.039163534,0.045579802,0.29864582,0.14555174
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-C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,0.067063786,0.04652099,0.021273209,0.050241925,0.067974605,0.013368243,0.007102455,0.12635632,0.011537396,0.011814935,0.051037695,0.024971344
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-O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21,0.3378932,0.05734535,0.03154783,0.13381678,0.15792374,0.05375439,0.07668594,0.42581698,0.055272732,0.07065016,0.55375165,0.2036419
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-O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,0.7539573,0.074725434,0.056314018,0.21286371,0.30294916,0.14040384,0.10492576,0.6929027,0.153942,0.18910903,0.8341612,0.4122237
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-CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],0.011816049,0.020703081,0.015753241,0.04496744,0.058575533,0.019376772,0.08377204,0.1657281,0.013284565,0.022252697,0.075576946,0.03468806
-Cl.O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,0.21887901,0.0465039,0.023990335,0.13986823,0.08875013,0.015534238,0.030721653,0.20329452,0.05345411,0.026587287,0.12451829,0.07480694
-CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)C3=CC(C)C(=O)[C@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O,0.05029506,0.36935008,0.23006257,0.2565153,0.17983565,0.06274016,0.09850725,0.32015604,0.04747775,0.052011754,0.30834806,0.13250895
-C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O,0.033326127,0.07815831,0.03483644,0.06320998,0.10371478,0.024104256,0.10965467,0.1383718,0.031180095,0.02685245,0.10321841,0.063184075
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-C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,0.08360112,0.03849992,0.026795164,0.15922642,0.12474973,0.042483285,0.25479975,0.25903693,0.04890086,0.06454437,0.42502525,0.1306875
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-[Cl-].c1ccc2c(c1)[I+]c1ccccc1-2,0.23795845,0.033288974,0.015317734,0.23416121,0.2086811,0.05635599,0.07862119,0.29563364,0.030269051,0.08335043,0.6543156,0.13180675
-CS(=O)(=O)O.N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1,0.5638718,0.060105883,0.023405707,0.10782656,0.1237433,0.035781592,0.022257231,0.4755246,0.05983897,0.07382683,0.5690901,0.21019977
-CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.2848807,0.061591208,0.055509754,0.19593944,0.13430797,0.045819405,0.2051183,0.41687322,0.15140094,0.08499061,0.42604986,0.29941615
-CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12.Cl,0.024962405,0.062252685,0.018417096,0.013071812,0.073632136,0.008688158,0.0032466378,0.041304152,0.0039639226,0.0030553248,0.011729302,0.008211317
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-N=C(NCCCC(N)C(=O)O)N[N+](=O)[O-],0.020793952,0.072925836,0.017106285,0.0034861485,0.059370037,0.0086058965,0.00031159018,0.03987516,0.0012045939,0.0022970932,0.0050251493,0.0033940822
-NC(CCCCCP(=O)(O)O)C(=O)O,0.0040758494,0.06536051,0.013696735,0.0015651234,0.068769835,0.006971275,0.000311998,0.019285968,0.0005250966,0.0006704754,0.0015254929,0.002211421
-NC(CCCP(=O)(O)O)C(=O)O,0.0021801912,0.053627394,0.009059895,0.00064135646,0.055766605,0.004285232,8.2601066e-05,0.011637655,0.00019698188,0.00026078572,0.00061096984,0.0010168499
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-C#CC(N)CCC(=O)O,0.0014619672,0.04395314,0.0051244553,0.00019703804,0.048385106,0.0028944816,6.2143525e-05,0.008131579,0.00011880474,0.0002356361,0.00030174165,0.0004992461
-CCCCCC(O)CCCC(=O)[O-].[Na+],0.0116969,0.042711366,0.019571843,0.0046941596,0.08391856,0.012699927,0.017565878,0.05361932,0.006184022,0.01145158,0.0098981345,0.01126276
-Cl.NC1(C(=O)O)CC1,0.004246203,0.06714228,0.012479788,0.0008466108,0.0697071,0.005383109,0.0001590961,0.013934133,0.00040903507,0.00048553426,0.0009355587,0.0012871866
-C=CCC(N)C(=O)O,0.010570823,0.09207122,0.022504186,0.002653303,0.090837,0.011785043,0.0004190059,0.027507912,0.0012324073,0.0016693678,0.0029969707,0.003146525
-N=C(N)NOCCC(N)C(=O)O.O=S(=O)(O)O,0.018524991,0.05934751,0.011429765,0.0025116464,0.044944964,0.005769853,0.00013107691,0.031651825,0.00058982347,0.001752184,0.0037183347,0.0017093973
-C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+],0.021114308,0.08916771,0.029956486,0.010497215,0.09837547,0.019095885,0.0043830876,0.055650715,0.0046317535,0.005179634,0.012434975,0.010938452
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-CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1N)C2,0.04839211,0.026909463,0.0066519645,0.037935622,0.040281598,0.0038751443,0.001446016,0.050762087,0.00322371,0.0031726677,0.017720347,0.0058521987
-CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N,0.018494949,0.08458861,0.022548934,0.0055613373,0.08029019,0.0121139195,0.0015126833,0.0482068,0.0030158726,0.0039929417,0.0063980957,0.0072613717
-CC(C)[C@H]1CNC(C(=O)O)[C@H]1CC(=O)O,0.008426661,0.07983179,0.019482946,0.0030433338,0.08093524,0.008960635,0.00091269286,0.0267216,0.0014209084,0.0014559028,0.0030029935,0.0037029772
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-O=C(O)C1CCCNC1C(=O)O,0.016543189,0.070150256,0.016783986,0.004779868,0.07338537,0.008856914,0.0004824833,0.037498076,0.0018083302,0.001446686,0.005586867,0.0052754227
-COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3.Cl,0.27380332,0.034217525,0.015254086,0.18834122,0.088492565,0.015046481,0.025685638,0.23007585,0.04015444,0.032132827,0.21211344,0.07845871
-Br.CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.47334763,0.044072166,0.016218515,0.1318599,0.15131915,0.05904599,0.0437056,0.5113701,0.033169344,0.0968704,0.7509055,0.25886488
-O=[N+]([O-])c1cccc2c(Br)[nH]nc12,0.45025358,0.019721247,0.0107057905,0.11034009,0.0593827,0.013527693,0.010706483,0.48396075,0.03450399,0.04643615,0.4456719,0.13857512
-O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,0.14429061,0.009353367,0.013321963,0.025286736,0.030848209,0.0287698,0.0069313576,0.70750695,0.028334396,0.053315047,0.4140155,0.18360867
-O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,0.34942517,0.0013604705,0.0008182115,0.00847302,0.018720042,0.017741425,0.00066346047,0.9120841,0.0015982396,0.057640746,0.93728584,0.21813466
-Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,0.15405867,0.023826126,0.016457336,0.22307475,0.12449824,0.038129985,0.07420478,0.4046033,0.027520796,0.11668705,0.5596076,0.15437566
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-Cc1cccc(C#Cc2ccccc2)n1.Cl,0.23904824,0.031154323,0.011072636,0.08241184,0.076767236,0.0067334925,0.007401041,0.103896454,0.028818078,0.015360134,0.048153084,0.019543774
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-N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+],0.15948662,0.02112411,0.016786253,0.03835682,0.05138618,0.019517867,0.013759898,0.3839835,0.039893247,0.04436629,0.15358469,0.11880495
-COc1ccc(CCn2nnnc2C2(c3ccc(C)cc3)CC2)cc1,0.06950698,0.02519942,0.018346824,0.11521464,0.050837997,0.010384511,0.082214504,0.18650442,0.042745754,0.02527386,0.07101317,0.05577028
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-Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1,0.0922877,0.083326176,0.04312963,0.06528276,0.115149096,0.029559994,0.068098046,0.15503994,0.039099738,0.023936577,0.104490444,0.062766895
-O=c1cc(-c2ccccc2)[nH]c2nc(Cl)ccc12,0.6016478,0.049066316,0.037327882,0.27870473,0.17916536,0.031978246,0.06978485,0.39770344,0.17873386,0.08634689,0.38392922,0.21493551
-O=c1[nH]ccc2c(O)cccc12,0.22728376,0.077564694,0.03594311,0.049353417,0.107247934,0.03269918,0.024054542,0.2422818,0.05170088,0.023463449,0.16533722,0.11911229
-O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,0.04459081,0.04663263,0.03164975,0.05685371,0.07499852,0.016247053,0.067196675,0.14515378,0.03357314,0.020806594,0.052306544,0.048470233
-CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1.Cl,0.011245017,0.06379867,0.018912567,0.009276621,0.06869724,0.007876551,0.0066895387,0.04551311,0.0042591994,0.003703127,0.007877008,0.008765518
-CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1.Cl,0.025574017,0.028909333,0.011983022,0.02956546,0.043518525,0.0102433795,0.0035055936,0.11673421,0.0030685267,0.0046719625,0.037934195,0.015545938
-Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Br)c1=O,0.0154153425,0.034755897,0.012863106,0.012192095,0.045464493,0.005602277,0.0049098185,0.06523636,0.0045939772,0.003033799,0.009268022,0.011289686
-CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,0.04018531,0.035060395,0.026118599,0.09706402,0.088100955,0.028239446,0.20047253,0.21220577,0.034978908,0.044356324,0.19762781,0.08525422
-Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1,0.018310394,0.039854992,0.014742896,0.02572667,0.04844653,0.006378099,0.008266772,0.077903934,0.007321222,0.005902098,0.013694295,0.013297791
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-O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1,0.076163,0.07529689,0.042758882,0.03003993,0.09888102,0.029081114,0.040054094,0.1761484,0.033638958,0.019498872,0.06671397,0.06439683
-CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl,0.037611984,0.015412188,0.0052696206,0.04452004,0.025432006,0.002462576,0.00087031804,0.06657419,0.0018480214,0.0020118954,0.0126496535,0.004479438
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-CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCN(CC)C2)c1O.Cl,0.03374896,0.04395735,0.017402405,0.039295312,0.06026231,0.011700931,0.006837966,0.0979102,0.0069736517,0.0077732955,0.03298771,0.019078048
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-O=C(O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O,0.005853384,0.06445236,0.018569423,0.0014854232,0.08655373,0.014480064,0.0014190051,0.04481642,0.0017304346,0.0023010941,0.0029269198,0.006437935
-N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccccc1,0.116567895,0.06593943,0.037874628,0.08702535,0.11299607,0.036442194,0.059774153,0.2518569,0.043422855,0.035068147,0.18807833,0.109637775
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-C=CCc1ccc([N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2)cc1.[Br-].[Br-],0.022673214,0.025963224,0.023174463,0.04110098,0.05693275,0.01820564,0.008999371,0.17468387,0.011616356,0.02076046,0.032309644,0.019643657
-CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1,0.025356624,0.01396052,0.0019649037,0.014317078,0.01683009,0.0006259737,0.0001151878,0.020230453,0.0007143244,0.00066974125,0.002568954,0.0008488148
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-[NH-]S(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc([O-])c(=O)[nH]c12.[Na+].[Na+],0.049909342,0.02188133,0.0115954215,0.011719036,0.037914302,0.01234598,0.0032197149,0.23200268,0.0073882034,0.009050152,0.048652135,0.042452637
-CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,0.010223544,0.057960797,0.020587219,0.0064601502,0.07599929,0.008223666,0.010868652,0.03985904,0.004533454,0.0043732766,0.006980778,0.007891921
-N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N,0.25275344,0.070835374,0.033417054,0.103909776,0.11374221,0.022766357,0.031920414,0.19410966,0.07098714,0.03532078,0.14272383,0.09402013
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-CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21.Cl,0.20611389,0.045063335,0.02636758,0.17447022,0.080881216,0.014980302,0.061163798,0.23205435,0.090886,0.030999234,0.13643187,0.12034949
-Oc1ccc(Cn2cc[nH]c2=S)cc1,0.19999778,0.074017085,0.04087428,0.1313076,0.17030038,0.06347026,0.053332683,0.2801119,0.039930686,0.059822645,0.370273,0.114170775
-CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.Cl,0.049372625,0.04479544,0.015935542,0.04765733,0.062405284,0.008715243,0.011635187,0.08481907,0.010575966,0.008750623,0.03243652,0.017643489
-CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)sc2ccccc21.[I-],0.18947685,0.018711928,0.048292883,0.4187817,0.1643752,0.07590074,0.2210284,0.6112068,0.09421819,0.28382143,0.6846989,0.3372447
-C[N+]1(C)CCN(c2ccccc2)CC1.[I-],4.10092e-05,0.0010088066,1.4673907e-05,3.5079844e-05,0.0007393147,3.0567526e-06,2.9485718e-09,0.0002720874,3.8771795e-08,5.465004e-07,1.2294481e-06,1.5856702e-07
-Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0.048765127,0.027421193,0.006736631,0.030271595,0.039576817,0.0030056858,0.0011802843,0.044964816,0.0034079866,0.0031552897,0.01311184,0.0047666663
-Cl.c1ccc2c(N3CCNCC3)cccc2c1,0.028373769,0.022472875,0.0037491445,0.014080126,0.025567668,0.0012482224,0.00026449113,0.023855908,0.0012063289,0.0010645037,0.004173428,0.0016184989
-Cl.c1ccc2nc(C3=NCCN3)ccc2c1,0.124062,0.040973518,0.019779416,0.085530505,0.06552588,0.009525382,0.028745417,0.13430493,0.03737269,0.014660217,0.057015,0.042397227
-Cc1nccc2c1[nH]c1ccccc12,0.5136465,0.023732554,0.0076171253,0.103307195,0.09106243,0.00538167,0.0026317928,0.119132146,0.038784493,0.01481587,0.07845304,0.022350283
-O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1,0.14026481,0.03569468,0.029953944,0.14228411,0.08182788,0.023011222,0.06752346,0.29438576,0.057011627,0.042859502,0.19453812,0.11579635
-C=CCNc1ncnc2ccc(Br)cc12,0.17180431,0.032579042,0.01176748,0.048789963,0.056759205,0.0057536876,0.00497292,0.100035146,0.02381769,0.013242615,0.031080287,0.022703908
-COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,0.068538465,0.043936275,0.016324164,0.04739665,0.063731834,0.008139609,0.009188084,0.080591634,0.011632736,0.007606669,0.03300383,0.017032037
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-CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Br-],0.006591501,0.02798522,0.006347015,0.007936582,0.03682109,0.00444896,0.0004905031,0.027990624,0.00049590855,0.0011939013,0.0058582523,0.0015702919
-Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1,0.2776048,0.040570203,0.018222447,0.12796791,0.07532756,0.009824149,0.020548325,0.17873727,0.07625927,0.024363786,0.082902595,0.061509322
-O=c1onc2cnc3ccccc3n12,0.081382744,0.03606356,0.016846415,0.021015126,0.058087036,0.008409073,0.020828517,0.15442804,0.052626085,0.008729092,0.03326117,0.107696034
-Cc1c(=O)n(C)c(O)c2[nH]cnc12,0.13258487,0.059235625,0.026025144,0.040244885,0.08187338,0.015400253,0.01858391,0.15186419,0.042507138,0.013573649,0.066047855,0.087732226
-CC(O)C(O)c1cnc2[nH]c(N)nc(=O)c2n1,0.068789974,0.048284072,0.015662069,0.016908024,0.06915781,0.008370781,0.005348086,0.08848932,0.020632818,0.004636385,0.022115113,0.050458316
-Cl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1,0.28871164,0.02665733,0.0126942955,0.18556298,0.08133575,0.008211029,0.010808721,0.17312159,0.034440678,0.021558799,0.0939341,0.035791602
-Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1,0.83535564,0.05981221,0.016480228,0.1430754,0.2693723,0.03341128,0.017037857,0.4162495,0.18470459,0.04244342,0.56795025,0.17260064
-Cc1nn(-c2ccccc2)c(C)c1C=NN1CCN(Cc2ccccc2)CC1,0.11060579,0.027247885,0.008757272,0.07284233,0.048377972,0.004752596,0.0027174694,0.08429805,0.008294017,0.0061920276,0.031053813,0.009688202
-Cc1cc2c(cc1Cl)N(C(=O)Nc1ccnc3ccccc13)CC2,0.50156105,0.054902792,0.02645243,0.17331743,0.1558619,0.029398847,0.05370793,0.31749156,0.10206756,0.0531679,0.40135092,0.16123137
-Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,0.10736443,0.032043703,0.008867604,0.050666556,0.048046257,0.0041281413,0.0019954902,0.069966204,0.008773418,0.0047827903,0.025750274,0.010780361
-Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,0.3563092,0.032394536,0.01512067,0.19710405,0.08217763,0.009220597,0.014645141,0.19873068,0.06579488,0.028342588,0.10039643,0.05343354
-O=C(O)c1ccccc1Nc1ccccc1,0.14481062,0.07976077,0.03693131,0.0452619,0.111303896,0.03358893,0.035012797,0.2013504,0.03316621,0.021931034,0.13826242,0.065548666
-CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1,0.25555617,0.034377158,0.027798627,0.2643861,0.15971391,0.04128565,0.15291853,0.36110535,0.08526348,0.09954862,0.48690003,0.18363434
-CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl,0.3562144,0.032289755,0.024965059,0.38627508,0.11403008,0.026841866,0.072603494,0.4378277,0.06866675,0.1128169,0.43031222,0.18876587
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-CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O,0.06284789,0.041209638,0.027140088,0.09026508,0.0635598,0.019078627,0.03696434,0.23957592,0.030717175,0.025306122,0.10141728,0.08598841
-C#CCn1c(=O)c2c(ncn2C)n(C)c1=O,0.039770495,0.026772289,0.0087886695,0.019929774,0.034804493,0.0026444811,0.002420308,0.06449515,0.007912433,0.003267457,0.008194041,0.011683038
-CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,0.050329104,0.029597795,0.010667553,0.04364218,0.036429096,0.0038309714,0.005799686,0.09776868,0.013444985,0.0062923287,0.016522953,0.01922567
-Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O,0.09145611,0.05758435,0.024411522,0.03927935,0.07445041,0.010595559,0.02646067,0.12385631,0.04160362,0.01051464,0.04730634,0.06544849
-Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.64598554,0.13608903,0.13680874,0.3795053,0.32802254,0.13256982,0.16891639,0.51840824,0.28258646,0.19875747,0.58367807,0.3568359
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-Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O,0.058813564,0.046427708,0.017174881,0.03218495,0.056436256,0.006423229,0.009217419,0.09406173,0.020430963,0.006294565,0.023430029,0.034182675
-CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O,0.034419224,0.0370322,0.029540861,0.05779791,0.06561944,0.018468082,0.044086795,0.19977376,0.030581739,0.022051234,0.058020253,0.0703175
-O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],0.0034423082,0.006764741,0.0018887124,0.00042807643,0.010518104,0.0018694407,3.4201727e-05,0.065044284,0.000121111625,0.00029731603,0.002356782,0.0028128426
-O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,0.11403176,0.023289055,0.016736228,0.22342174,0.09582908,0.03354534,0.13004866,0.4110437,0.03152353,0.08507808,0.5731979,0.2045002
-COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1.Cl.Cl,0.096019685,0.033767108,0.014668947,0.10288681,0.05728814,0.008545041,0.017168444,0.13221164,0.02030376,0.013978944,0.058567755,0.029127635
-O=c1[nH]c2ccccc2c2ccccc12,0.40067327,0.062856786,0.030750187,0.1302799,0.14253782,0.028366428,0.06127469,0.2817615,0.094932005,0.040205054,0.33626896,0.13523374
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-O=c1onc2n1-c1cc(Br)ccc1OC2,0.075946845,0.03981828,0.02366348,0.026941782,0.063702606,0.0130804945,0.03693015,0.19927345,0.060503807,0.015173943,0.04720289,0.12889126
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-O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],0.0326773,0.07614551,0.038593948,0.01973664,0.10453728,0.027498284,0.03004224,0.11870824,0.0187265,0.017611507,0.03370128,0.037272643
-COC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,0.09063811,0.028839013,0.01718224,0.16815269,0.07156491,0.018772518,0.03894636,0.2665931,0.02077288,0.034189425,0.22850737,0.076562434
-CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.05608858,0.041102044,0.021740763,0.10434051,0.07454513,0.01703633,0.076310575,0.17343353,0.027730938,0.025229499,0.12043303,0.061459426
-CC(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl,0.09899842,0.071494594,0.04111592,0.09138591,0.11295838,0.03017514,0.08717033,0.19833167,0.053168427,0.02963911,0.1407049,0.0976412
-Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314,0.13269395,0.055723473,0.023844665,0.091735765,0.10273766,0.022047887,0.029747484,0.16807605,0.02678366,0.020757332,0.16143093,0.0659178
-COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1,0.048926715,0.02948061,0.007597394,0.0152890645,0.04077383,0.0027151816,0.0010670288,0.038998947,0.004087402,0.002216087,0.009290225,0.005739036
-CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC.Cl,0.041238736,0.03520276,0.0094291475,0.012678045,0.048934173,0.0038069852,0.0017068418,0.03853629,0.0043258667,0.0026013649,0.01018041,0.00683749
-CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,0.021834029,0.022533175,0.023726925,0.04426105,0.06747223,0.02610331,0.10423167,0.21393088,0.03364238,0.07108807,0.0852626,0.052346528
-C[N+](C)(C)CC#CCN1CCCC1=O.[I-],0.0035927063,0.018999044,0.008317442,0.009074016,0.034087148,0.007237525,0.0008241036,0.064637974,0.00091904256,0.0017997298,0.006847182,0.0031115026
-CCN1C(=O)C=CC1=O,0.0012620077,0.018241305,0.0056940163,0.000996791,0.030616594,0.0040160795,0.00041982776,0.035115205,0.0005345682,0.0011288148,0.0012428855,0.0020643037
-Cl.NOCC(=O)O.NOCC(=O)O,0.0023389172,0.04880115,0.009128747,0.0006049446,0.06020006,0.0056275935,0.0004812833,0.02269224,0.00063791795,0.0008899456,0.0008653071,0.0021639976
-CC(=O)C(C)=NO,0.014911693,0.052813377,0.023976916,0.01153999,0.06600539,0.015481341,0.0057568774,0.09873275,0.0063338056,0.0076199654,0.012806369,0.017286627
-CC(=O)NBr,0.003118855,0.055652186,0.008695873,0.000495467,0.049129374,0.004546558,0.00028615235,0.01983687,0.0004628402,0.00096752646,0.0007731716,0.0012975581
-NC(=O)C(=O)[O-].[Na+],0.0019149102,0.018597832,0.008134347,0.00035107846,0.05158417,0.011900569,0.00018821457,0.05763856,0.0008909276,0.00237957,0.000939566,0.0030588289
-CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl,0.03929564,0.032349937,0.011529753,0.044720147,0.047265697,0.0064653335,0.016812991,0.09278968,0.012308895,0.011832931,0.027598038,0.019144477
-O=Nc1ccc2oc(=O)ccc2c1,0.100839,0.058535438,0.03449526,0.034836903,0.08363941,0.028057579,0.03599793,0.26756573,0.059092496,0.021577459,0.10162442,0.17058618
-COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,0.6538275,0.06783777,0.037884396,0.18347567,0.23114248,0.047184758,0.06830966,0.38975355,0.20783673,0.06171119,0.46467197,0.21549441
-CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O,0.35581526,0.042889424,0.026455905,0.19812259,0.19757214,0.07592229,0.11245762,0.47981524,0.055078622,0.13030352,0.7429176,0.28103328
-O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,0.3783773,0.089895144,0.03763282,0.038241386,0.17561579,0.12528211,0.010975802,0.42183876,0.046763238,0.039623447,0.3928774,0.15906297
-COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O,0.11340645,0.0409007,0.06784481,0.23789476,0.13792777,0.05632978,0.28019387,0.4436033,0.13489047,0.118756436,0.43682563,0.30250216
-COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12,0.062772594,0.15484595,0.08956995,0.08228177,0.17300767,0.047141813,0.051187415,0.17958647,0.06824324,0.024688076,0.09646805,0.13132578
-C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4OC(CO)C(O)C(O)C4O)[C@@H]2CC[C@]1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3,0.017649613,0.07727953,0.037621204,0.023969308,0.105950765,0.02534046,0.017294956,0.111058846,0.012622298,0.011534188,0.025290957,0.038110927
-C=C(C)[C@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C.CC(C)(O)[C@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,0.054151624,0.07934847,0.04352532,0.08948709,0.10871292,0.03222777,0.11845256,0.20521954,0.05559903,0.03641374,0.13955005,0.11692509
-CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O,0.01955259,0.06352842,0.026667021,0.00728829,0.08898491,0.020152505,0.00668017,0.1000151,0.008100152,0.0062657148,0.012785138,0.028694516
-OCC1O[C@H](O)C(Cl)C(O)C1O,0.004535548,0.07057495,0.023324989,0.0038572792,0.09156287,0.015003265,0.0017042324,0.05294499,0.0021520148,0.0023974446,0.003988666,0.013948933
-Cl.Cl.Cl.NCCC1CCCC(CCN)N1,0.049950816,0.060660448,0.019492796,0.026195165,0.075229146,0.010796274,0.003978474,0.06315759,0.005915049,0.0058713634,0.02122309,0.013218454
-Cl.Cl.Cl.NCCCCNCCCN,0.013781714,0.039030585,0.007910469,0.008558201,0.042439576,0.0032689904,0.00063773774,0.029134363,0.0012194448,0.0014263095,0.0041543045,0.0032823512
-S=C([S-])N1CCCC1.[NH4+],0.10039192,0.0023621833,0.00911367,0.19245642,0.035919785,0.018506909,0.0093038045,0.46087798,0.08520586,0.38569796,0.0770329,0.021453211
-CC(=O)SCC[N+](C)(C)C.[Cl-],0.0013936277,0.01067814,0.003876004,0.0027644562,0.021044536,0.0035434312,0.00017525074,0.038916513,0.00023278402,0.00060842175,0.0023502514,0.00092887454
-NCCCS(=O)(=O)[O-].[Na+],0.00039814648,0.00431056,0.00048557454,9.1050024e-05,0.005460973,0.00029350628,1.4041111e-06,0.00978351,7.265654e-06,4.7832076e-05,0.00012585022,9.386505e-05
-C[N+](C)(C)CC=O.[Cl-],6.929739e-05,0.0042040423,0.00033348662,5.895872e-05,0.005722547,0.00018617071,4.1567753e-07,0.0027514882,1.6220972e-06,6.6754483e-06,3.3420652e-05,1.4929039e-05
-Cl.Cl.NCCSSCCN,0.047518075,0.03307197,0.009850183,0.024753038,0.038814742,0.004311276,0.001840279,0.07319203,0.004706797,0.006301644,0.012324753,0.008270596
-Br.CCSC(=N)N,0.007819487,0.016015524,0.0009383793,0.0001648847,0.01554262,0.00024195445,4.51637e-06,0.0029186222,4.2620148e-05,0.00026322476,0.00017073011,4.0153005e-05
-[Li]Cl,0.0028410908,0.015532036,0.003312832,0.00059440715,0.023313297,0.0020390993,0.00031830923,0.019570848,0.00022150717,0.0012691377,0.0009926794,0.00072886155
-CSC(=N)N.CSC(=N)N.O=S(=O)(O)O,0.0032546285,0.022074413,0.001148337,0.00010504202,0.013603313,0.00039107614,1.962e-06,0.0034314299,1.1096912e-05,0.00017576283,0.00015365848,2.110759e-05
-Cl.Cl.NCCCCN,0.009755134,0.013593327,0.0010987833,0.0017396566,0.012088182,0.00023685397,1.6380203e-05,0.008416498,0.00022278991,0.00032065608,0.00037418763,0.00032129683
-O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1,0.22615978,0.03532311,0.046799947,0.26093835,0.15586063,0.05241694,0.29180723,0.4610318,0.12452342,0.112859204,0.5593468,0.28944567
-CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,0.04891835,0.043422975,0.052997515,0.090054676,0.09726183,0.039516557,0.34540436,0.26598772,0.096363515,0.062117178,0.14879479,0.14456189
-C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CCC2C(=O)CO,0.011987393,0.16542812,0.083924234,0.04544755,0.12650606,0.034172267,0.054028794,0.14902906,0.019932259,0.021426406,0.060868334,0.04950505
-N#CC(=Cc1ccc(O)cc1)C(=N)C(C#N)C#N,0.13465199,0.0168429,0.010967559,0.17329134,0.21818356,0.112533025,0.054467667,0.5498015,0.01217302,0.1665166,0.8639676,0.27389285
-N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1,0.09143232,0.06459325,0.03544848,0.03631846,0.08978794,0.03075319,0.014761969,0.24268262,0.030328728,0.020242848,0.08738763,0.090866335
-COc1ccc(C=C(C#N)C#N)cc1,0.09868488,0.055688784,0.030984826,0.10557745,0.10819928,0.024378678,0.068339325,0.16725548,0.0429977,0.037966933,0.14349748,0.06968878
-CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(C(C)(C)C)c1O,0.04268785,0.009610982,0.009886851,0.21241757,0.11280926,0.045146596,0.114038326,0.39934525,0.013916303,0.116614096,0.6820117,0.13718842
-N#CC(=Cc1ccc(O)c(O)c1)C(N)=S,0.16610642,0.054992102,0.03787948,0.07723255,0.09454187,0.042621158,0.031335905,0.41408482,0.0465793,0.058662146,0.27475867,0.17409028
-N#CC(C#N)=CC(=N)C(C#N)c1cc(O)c(O)c(O)c1,0.2993043,0.021489212,0.01335124,0.102035046,0.12361554,0.07246127,0.034168113,0.6345018,0.025213445,0.12477112,0.81141675,0.31861687
-CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,0.02913607,0.006005024,0.0041726213,0.21913461,0.13778546,0.051840324,0.07714237,0.3474519,0.004109166,0.09591945,0.82928693,0.11521904
-CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,0.0044631884,0.027813932,0.0048355763,0.0030700425,0.0332572,0.0026274994,0.00010755962,0.017091703,0.00023685332,0.00022202395,0.0021998736,0.0015718671
-O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1O,0.05211593,0.09658931,0.06032322,0.050254986,0.13107449,0.043919172,0.052283157,0.1735194,0.04055156,0.035008244,0.067132734,0.07026264
-CC(=O)C1CCC2C3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3CC[C@]12C.[Na+],0.02522841,0.052369695,0.045796856,0.07083035,0.091330074,0.037579868,0.085203074,0.23327543,0.03748425,0.040178597,0.09635379,0.08772286
-C1CNCCN1.COc1cc(C(O)CO)ccc1O.COc1cc(C(O)CO)ccc1O,0.01661878,0.050379876,0.013336588,0.009629454,0.060419474,0.0073326156,0.0012663438,0.034815352,0.0018503785,0.0017644413,0.00852258,0.005657963
-CC1CCN=C(N)S1.Cl,0.011843127,0.010517151,0.00075943425,0.00045687414,0.014109599,0.00014370849,8.112344e-06,0.0030988099,9.5791984e-05,0.00024985374,0.00016143893,5.0118673e-05
-NC(C(=O)O)c1cc(O)cc(O)c1,0.009119757,0.040289078,0.0104040075,0.0016349691,0.05620385,0.005683077,0.00014916726,0.02172563,0.00067050033,0.00036313367,0.0024040295,0.0025599222
-O=C1/C(=C/c2ccsc2)CC/C1=C\c1cccs1,0.6348841,0.16985503,0.25696948,0.4229524,0.45756525,0.23334113,0.27931127,0.60305107,0.43777135,0.2580706,0.6123355,0.4098129
-C=C(C)C1CC=C(C(=O)O)CC1,0.005022298,0.062100567,0.0141583085,0.002052868,0.06499496,0.006746382,0.0018120877,0.022186808,0.001155859,0.002193951,0.002519276,0.0022212435
-CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O,0.025619324,0.024199367,0.026079984,0.049570248,0.071696036,0.031386577,0.11437992,0.22563462,0.036948554,0.078977115,0.112014055,0.05422351
-CCCCCCC/C=C\CCCCCCCCC(=O)O,0.021417644,0.023241648,0.031188205,0.030738823,0.07331718,0.02792218,0.1758517,0.19643967,0.051287644,0.06913548,0.077609256,0.06101287
-NC(C(=O)O)c1cc(=O)[nH]o1,0.006950862,0.05226429,0.011778236,0.0012815215,0.065271206,0.0059654755,0.00031022076,0.02490663,0.0010312884,0.00070860056,0.0016337049,0.0035507996
-C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)C1=O,0.027952688,0.020336637,0.05635716,0.06250675,0.07397998,0.053397533,0.097060494,0.37119365,0.09283297,0.101209514,0.094639234,0.11857968
-Br.C#CCOC(=O)C1=CCCN(C)C1,0.009665514,0.019663826,0.003254404,0.006037916,0.02111529,0.0011698161,0.00029724403,0.024152463,0.00063912413,0.0011905312,0.0023938743,0.0014624386
-O=C(O)C1CN(CCCP(=O)(O)O)CCN1,0.0045323432,0.047696073,0.007977561,0.0027726658,0.044868313,0.0037092331,0.00015604054,0.018124796,0.00032286992,0.00041113864,0.0021299578,0.0016442593
-Cl.O=C(O)C1=CCNCC1,0.00033446826,0.020013193,0.0011266952,9.630699e-05,0.01715798,0.00029845597,3.367526e-06,0.0021042868,1.2190083e-05,2.2070772e-05,4.217938e-05,6.355018e-05
-CP(=O)([O-])C1=CC[NH2+]CC1,0.00088474416,0.00878372,0.0010156677,0.0013121982,0.008910626,0.00036732227,1.2781001e-05,0.009812638,2.869734e-05,0.00010681644,0.00028289933,0.00013922923
-Cl.NCC(O)c1cc(O)c(O)cc1F,0.036511686,0.06354618,0.017156404,0.01251611,0.064502925,0.008878318,0.0014785856,0.053470623,0.004082779,0.0027976234,0.015795158,0.0123256715
-Cl.O=C(O)Cc1c[nH]cn1,0.0011849767,0.014488518,0.0038326257,0.00051105325,0.029723223,0.0013788628,0.0011546061,0.01604394,0.0007666697,0.0004481468,0.00038171015,0.0018858004
-Br.Br.N=C(N)SCCc1c[nH]cn1,0.069537796,0.02217214,0.0034037638,0.0064814896,0.028140536,0.0009805261,0.00016145263,0.021152295,0.0015505613,0.001570822,0.0036320589,0.001450496
-COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl,0.025909966,0.06289033,0.018081816,0.010144321,0.078213744,0.009785668,0.0022515934,0.03201081,0.002995166,0.0022040997,0.012473459,0.005105989
-Cl.NC1C=CC=C(C(=O)O)C1,0.013465779,0.06053034,0.013805254,0.002832457,0.06095969,0.0065093217,0.00070131174,0.032163903,0.0015947274,0.0016729571,0.0037430283,0.003888499
-NC(Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O,0.022027025,0.087795384,0.028160045,0.010719946,0.09581877,0.013592944,0.0038673424,0.043649122,0.004217514,0.0037004715,0.010664447,0.008476795
-Cl.O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1,0.020250045,0.022546675,0.006714305,0.0565447,0.038282216,0.0068633915,0.0052831504,0.09445127,0.002924338,0.007768338,0.037078522,0.010335535
-C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1.Cl.Cl,0.068923734,0.03887,0.011566427,0.019342376,0.05414136,0.0043869014,0.0017766411,0.0466083,0.0065952777,0.0033414995,0.013661499,0.009462315
-CNCCc1ccc(O)c(O)c1.Cl,0.013847782,0.034062736,0.006275449,0.0048638405,0.03734608,0.0027347263,0.00027530798,0.02301521,0.00079737895,0.00073500065,0.004262671,0.002622465
-Br.CCCN(CCC)CCc1ccc(O)c(O)c1,0.050220046,0.04832536,0.015074185,0.019626526,0.07005696,0.014312118,0.005466534,0.0933851,0.0065519568,0.006685532,0.04933927,0.022982348
-C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.Cl,0.05364381,0.038751647,0.014963818,0.074341595,0.11649941,0.030697025,0.022501664,0.12580149,0.008123003,0.017964343,0.19524793,0.033207726
-O=C(O)CNC(=O)C(CS)Cc1ccccc1,0.014629508,0.09279125,0.028223446,0.005634081,0.10298764,0.01625165,0.0061427974,0.03871532,0.0034356331,0.004774028,0.00840429,0.0061026854
-C#CCN[C@H](C)Cc1ccccc1.Cl,0.013955205,0.041398626,0.008530063,0.008057889,0.04725301,0.0037477468,0.0008821095,0.022080496,0.0010829701,0.0015487375,0.005089498,0.0021632614
-Cl.NCCc1ccc(S(=O)(=O)F)cc1,0.0019394091,0.023247793,0.004942678,0.002111853,0.024558084,0.002153118,0.00020309111,0.02423649,0.00025629875,0.0004627789,0.0012600338,0.0012784055
-CC(N)c1cccc(Cl)c1Cl.Cl,0.15323038,0.028973538,0.009239706,0.09153519,0.051826473,0.0056964275,0.0035631605,0.116460666,0.011093902,0.013015289,0.044949785,0.015518531
-NC(=O)c1cccc(N)c1,0.036308456,0.04341158,0.009012368,0.0027713277,0.05180863,0.0035914793,0.00039097233,0.022210756,0.0017350718,0.0015318218,0.0046598758,0.0022228304
-CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl,0.07442812,0.09544766,0.036499895,0.02035649,0.102168374,0.020711135,0.007963886,0.08723324,0.012257222,0.013756798,0.029909633,0.018959397
-Br.CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1,0.018368607,0.037885584,0.009430617,0.015403256,0.052484125,0.0066777156,0.0013659144,0.03744562,0.0015547696,0.002177385,0.013835149,0.004414571
-Br.CCCN(CCC)C1CCc2cccc(O)c2C1,0.036329307,0.042023074,0.012757909,0.026011273,0.06709188,0.011695093,0.004983887,0.06658308,0.004039652,0.0048966473,0.040224463,0.012422352
-CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1.Cl,0.034684174,0.043172657,0.013403992,0.02660659,0.072622456,0.011792415,0.005433384,0.056318015,0.004019022,0.0046096905,0.03648975,0.010051429
-CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1.Cl,0.018085618,0.04003559,0.0106146755,0.016160559,0.057354905,0.007801329,0.0017815857,0.044363435,0.0020760717,0.0027512594,0.015057211,0.0061863433
-C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-],0.030143645,0.036794577,0.021438701,0.03512043,0.058236603,0.017514054,0.0070348205,0.15218472,0.00791694,0.010084872,0.04964158,0.022331512
-Cl.N=C(N)N=C(N)Nc1cccc(Cl)c1,0.3861022,0.07392168,0.023216754,0.058157172,0.11115561,0.01970648,0.009315151,0.19700508,0.03866233,0.037626114,0.17235257,0.053491935
-Cl.Clc1cc(I)cc(Cl)c1NC1=NCCN1,0.10164788,0.051345926,0.020738227,0.05761998,0.06873161,0.009676881,0.008201195,0.09616161,0.015865972,0.009671979,0.041019384,0.021895207
-S=C(Nc1ccccc1)Nc1nccs1,0.7444965,0.07230502,0.03461036,0.24791126,0.24449922,0.04019585,0.036241367,0.43827996,0.16232231,0.16415553,0.5001926,0.19263592
-N=C(N)N=C(N)Nc1ccccc1,0.3478282,0.06922893,0.01933777,0.037686992,0.10143181,0.015299326,0.004801652,0.14206475,0.02520925,0.024598587,0.114993066,0.029022202
-Brc1c(Br)c(Br)c2[nH]nnc2c1Br,0.3071566,0.032478113,0.037635237,0.15901782,0.07350872,0.02337217,0.06490984,0.40159568,0.1732748,0.08052637,0.18259352,0.28381902
-CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl,0.016097466,0.025157386,0.004661276,0.0126604065,0.030921683,0.0023538286,0.00039882568,0.02572828,0.0007655694,0.0010329442,0.0059497207,0.001938491
-Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1,0.02505693,0.029340837,0.0067111887,0.02010782,0.036214057,0.003592049,0.0008104137,0.039368194,0.0015559329,0.0018691284,0.010748757,0.0040963097
-Br.C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1,0.04212102,0.04674802,0.015507739,0.029802894,0.060458533,0.009090057,0.0031463606,0.07253139,0.0051154713,0.0051648393,0.025738405,0.013067568
-Cl.OC1CCCCC1N1CCC(c2ccccc2)CC1,0.014202682,0.026530469,0.0056750234,0.018406592,0.038020466,0.0039292644,0.00096094597,0.0350057,0.0010078432,0.0016966372,0.009066206,0.00290244
-Cc1ccccc1/C=C/C1=NCCN1.O=C(O)C(=O)O,0.0403201,0.08402036,0.036779515,0.01999108,0.09229123,0.01795272,0.010607167,0.095577985,0.01434393,0.010322928,0.020436194,0.024400719
-O=C([O-])C[C@H](O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2],0.1261052,0.019234106,0.026164347,0.2888942,0.12249368,0.037522092,0.16965461,0.47544506,0.057654787,0.112977594,0.5415533,0.22741456
-C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-],0.0015290377,0.0053276573,0.0022590957,0.0036530353,0.014536871,0.00307073,6.885047e-05,0.047779657,0.00010887687,0.0005458731,0.0032114263,0.0005743388
-[Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,0.061797258,0.013964249,0.008147731,0.19600154,0.60612226,0.31887946,0.05072,0.40610987,0.0075306827,0.13474777,0.93037915,0.2134061
-CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[Cl-],0.3484289,0.08466897,0.29224414,0.4492087,0.32185796,0.24634072,0.43100056,0.6711695,0.35310876,0.4058351,0.70199364,0.5085144
-CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.016348338,0.0016126466,0.001843512,0.478196,0.1265563,0.03406055,0.02421007,0.5533248,0.0011276433,0.093519,0.8171971,0.07410977
-CC[N+](CC)(CC)Cc1ccccc1.[Cl-],0.0039428817,0.014322758,0.00356941,0.006174268,0.024228226,0.0026144846,0.0002836023,0.026829526,0.00027032755,0.0007806791,0.0034709063,0.0008973189
-CCc1c(C(=O)[O-])c(=O)cnn1-c1ccc(Cl)cc1.[K+],0.06564767,0.04625545,0.030169327,0.03954574,0.073262855,0.019096177,0.026354304,0.17632526,0.028011635,0.023113132,0.056653075,0.050465744
-O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+],0.00069236616,0.026788464,0.010547712,0.00026527254,0.066423096,0.016690236,4.5132958e-05,0.03386534,0.00013117932,0.0006589282,0.00062505354,0.0023001824
-O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+].[Na+],0.00039643422,0.0024058577,0.00055550906,5.715559e-05,0.004946352,0.0006620548,2.465909e-06,0.029012442,1.030903e-05,4.7949037e-05,0.0002552879,0.00054397184
-COc1ccc([N+](=O)[O-])cc1[O-].[Na+],0.04492958,0.029195871,0.010461916,0.0077724415,0.04641533,0.008078886,0.0020321286,0.09368228,0.0047096396,0.009381426,0.020251464,0.010396343
-CCc1cccc(CC)c1N(COC)C(=O)CS(=O)(=O)[O-].[Na+],0.01480592,0.024877585,0.012584291,0.018002316,0.03806104,0.009719283,0.0029031604,0.11140726,0.0030009241,0.0061410517,0.021638019,0.011998048
-O=S([O-])O.[Na+],0.0020637892,0.01558484,0.0041121235,0.00023942922,0.025313148,0.004871974,3.5788325e-05,0.03590704,0.00011878514,0.00076060795,0.00096254365,0.0011463145
-COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)nc1=C(C)C.[Na+],0.06569728,0.02850807,0.0183684,0.17482336,0.08226652,0.02495499,0.061307758,0.26875144,0.02069391,0.04601806,0.25191632,0.078102075
-[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.2754397,0.020567676,0.02190128,0.09017343,0.055338748,0.026532896,0.03265419,0.52947336,0.06715609,0.12955342,0.30688,0.21508788
-CCc1cccc(CC)c1NC(=O)C(=O)[O-].[Na+],0.017651094,0.05555309,0.029336624,0.016778613,0.08845338,0.020735862,0.020013127,0.09228072,0.011366927,0.015169375,0.022984833,0.021227019
-Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1.[Na+],0.0110697225,0.01983146,0.0034000843,0.001721033,0.023295233,0.0011651459,0.00012224952,0.015857546,0.00032345435,0.0005072501,0.0016825332,0.0007934879
-Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)[O-].[Na+],0.007024566,0.01609597,0.003837993,0.0008994777,0.017840456,0.0028362197,9.506962e-05,0.05514427,0.000266639,0.0004818899,0.0035700088,0.003430975
-CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0.837615,0.08880856,0.035594467,0.15208732,0.30437467,0.12222203,0.035393167,0.7151453,0.16597058,0.13559932,0.8253339,0.33320102
-B.C1COCCN1,0.0040435637,0.029424682,0.0039978814,0.0019563884,0.028178746,0.0009924571,5.7355424e-05,0.0070583792,0.00013521346,0.0002283712,0.0006061711,0.00028713729
-N#CBr,0.013253163,0.011310517,0.0034281996,0.01089969,0.010876062,0.0009313426,0.00015081497,0.051807474,0.00047310104,0.0032799856,0.0018170696,0.0008117364
-C=CC(=O)OCC(Br)CBr,0.020065267,0.0043055327,0.5899775,0.07932933,0.10472649,0.28331587,0.67363566,0.76287514,0.7913072,0.3545412,0.08008569,0.5776393
-CCc1c(Br)c(Br)c(Br)c(Br)c1Br,0.16386376,0.07950692,0.03690378,0.12989262,0.078681,0.027049962,0.030894052,0.278945,0.033406842,0.07509924,0.17667496,0.10331195
-Brc1cc(Br)cc(Br)c1,0.548837,0.04531898,0.010602469,0.1532383,0.093672946,0.021987744,0.010671982,0.33852148,0.016162954,0.12408908,0.54824555,0.1719894
-Nc1c(Br)cc([N+](=O)[O-])cc1Br,0.43553662,0.03747485,0.009758713,0.048461944,0.083283916,0.013791829,0.004172885,0.2963544,0.022077136,0.019445052,0.35393927,0.06393679
-Brc1ccccn1,0.07838465,0.0038413978,0.0008410824,0.04650052,0.011003624,0.00032055,7.867138e-05,0.036736567,0.00072504336,0.0017897512,0.0021134578,0.0005482302
-Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,0.36112607,0.064702176,0.04284458,0.1493083,0.09145449,0.044900585,0.06370205,0.46771595,0.083212934,0.14282113,0.44683117,0.35511303
-O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br,0.32862023,0.04215774,0.02179721,0.09311024,0.13078575,0.0645721,0.053188123,0.5045324,0.043578815,0.080905765,0.6456862,0.26224247
-BrCC(Br)c1ccccc1,0.04895621,0.013271926,0.004858406,0.18643083,0.10804793,0.024968307,0.029151835,0.2085819,0.0039407886,0.039877433,0.5029939,0.046385057
-CCCCCCCCCCBr,0.011465645,0.018582916,0.002986558,0.0121113,0.034173172,0.0022802274,0.0064073144,0.03205802,0.0012733593,0.010320863,0.011444883,0.0027607004
-C#CC(O)CCC,0.008704786,0.030248605,0.009488711,0.0161302,0.06267525,0.012945778,0.0118863685,0.058503486,0.0023954622,0.0061690793,0.026348837,0.0105256485
-CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C([O-])C(=O)O,0.19988723,0.041316465,0.09860418,0.31744128,0.17143452,0.081368946,0.28637898,0.5455922,0.18857758,0.21528342,0.5141535,0.35557958
-C=CC(=C)CC/C=C(\C)CCC=C(C)C,0.04109306,0.02585314,0.05540663,0.045430463,0.10777371,0.0819008,0.04100124,0.33086982,0.09039604,0.18393831,0.09874705,0.060010627
-CC(C)=CCCC(C)O,0.019057762,0.030528687,0.009687553,0.027094651,0.061566334,0.011770375,0.009544003,0.06835981,0.0032921922,0.011524634,0.03851815,0.0092556
-CC(C)=NNC(N)=S,0.1094576,0.01982083,0.0010251069,0.000789574,0.028803408,0.00059633615,5.4231546e-06,0.0075448127,0.00050997274,0.0065514287,0.0012386993,0.00011030625
-C[As+](C)(C)CC(=O)[O-],0.003518744,0.014167177,0.0052407407,0.0025755723,0.023890976,0.0044959374,0.00024489246,0.043770563,0.0003258671,0.0007515019,0.0062068636,0.0014340401
-COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0.014402331,0.046047267,0.013161678,0.015024349,0.050979555,0.006397032,0.0065706396,0.047417212,0.0037401558,0.005086273,0.012400429,0.0066706813
-CCOC(=O)C(C)O,0.00214416,0.026578033,0.0051789787,0.00091851427,0.038708854,0.0019083649,0.0014440914,0.011101662,0.0004745025,0.0012019508,0.000916873,0.0010836961
-C/C(=N/[Si](C)(C)C)O[Si](C)(C)C,0.0050937417,0.00097074296,0.0003586282,0.07568655,0.024054095,0.0046282415,0.00068154675,0.11476368,6.249201e-05,0.004204986,0.1898165,0.0024370246
-CCO[Si](C)(C)OCC,0.0069319685,0.007142468,0.0006238044,0.0046622693,0.011322772,0.0004193192,2.393403e-05,0.008559666,5.079839e-05,0.0004930179,0.00127831,9.462516e-05
-C[SiH](C)O[SiH](C)C,0.00145724,0.005891225,0.00031916736,0.00082691485,0.0061874664,0.00010013463,1.5190443e-06,0.002193236,9.296909e-06,3.403731e-05,9.89006e-05,1.5853626e-05
-CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[AlH3].[CH2-]C(=O)CC(C)=O,0.0019244263,0.044811253,0.00835049,0.00080803974,0.042895675,0.0033169768,0.00089578,0.019404752,0.00074635755,0.0012339683,0.0008274765,0.0016910294
-CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O.[Cr],0.001958902,0.04187088,0.009522706,0.0009681507,0.043967605,0.0042198375,0.0013186805,0.028115045,0.0011829006,0.001626275,0.0010644438,0.0028214897
-CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O.[Fe],0.0014186369,0.03651005,0.0068861046,0.00058375095,0.037338994,0.0028735595,0.00067036616,0.019870045,0.0006374876,0.0010597698,0.0006198481,0.0015572218
-CC(C)=CCC[C@H](C)CC=O,0.021216376,0.037050627,0.012788514,0.033761688,0.05753797,0.011833126,0.020886833,0.09318986,0.006863054,0.023777494,0.044884592,0.013004396
-CCC(=O)OC/C=C(\C)CCC=C(C)C,0.019496439,0.0401591,0.014305164,0.0052289506,0.067392565,0.011472186,0.0037754693,0.05796391,0.004845244,0.01965948,0.012394416,0.0051507773
-CC(C)=CCCC(C)CCOC(=O)C(C)C,0.0085571045,0.026548287,0.005218806,0.0034281146,0.043214276,0.0026244933,0.006769478,0.020742277,0.001678988,0.0054164883,0.005091116,0.0025197591
-C=CC/C=C/C/C=C/C/C=C/C,0.15984519,0.008626584,0.00045874406,0.0003054843,0.0163123,0.0011318922,1.5853662e-06,0.054605503,0.0007078383,0.08751383,0.0029431374,0.00022179418
-C=C(C)CCCC,0.00064072205,0.0069230297,0.000142667,3.7300364e-05,0.0058279885,3.2039046e-05,1.4758525e-06,0.00064023334,3.5406117e-06,0.0001574364,2.0570878e-05,2.6285732e-06
-C=C(C)CCO,0.00021838964,0.013808514,0.0006954283,7.543257e-05,0.011197565,0.00018869145,6.596948e-06,0.0015642064,6.4061587e-06,7.2181414e-05,2.9715022e-05,1.6144613e-05
-C=C[Si](C)(C)Cl,0.021881428,0.030418826,0.008770835,0.011557005,0.03900554,0.0044587534,0.0013149694,0.050808463,0.0020354388,0.0069177994,0.00874304,0.0030808381
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-N#CCc1ccc(Cl)cc1,0.038599774,0.030304242,0.007000082,0.01402117,0.063523635,0.0054089543,0.010362116,0.037267126,0.004260243,0.011932004,0.024969997,0.0065631703
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-CC[Hg+].Oc1[n-]c(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0.294448,0.019890059,0.12717524,0.38057753,0.21909437,0.21724932,0.24637356,0.7845992,0.12736765,0.6083068,0.87175953,0.66655403
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-Clc1ccc(Oc2ccccc2)cc1,0.08622144,0.0138297975,0.003083229,0.111099154,0.20320834,0.04195852,0.020833593,0.11980981,0.0044777547,0.032689363,0.68243665,0.037790827
-O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,0.055957824,0.04639293,0.036269434,0.09652322,0.07483685,0.022433596,0.08806108,0.21220848,0.042740334,0.033398524,0.09485174,0.07239191
-ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl,0.088782385,0.010012517,0.006267241,0.22277004,0.48932815,0.23859864,0.051980447,0.5126527,0.0062550083,0.23385456,0.9622294,0.3551352
-NC(=O)CCl,0.0005780157,0.020629575,0.0030480525,7.790899e-05,0.028636673,0.0020835884,4.074444e-05,0.01462291,0.0001259023,0.00028517077,0.00013432608,0.00054726173
-ClCc1ccccc1CCl,0.11105892,0.017277047,0.013358849,0.2727792,0.10332453,0.030986236,0.09130358,0.3710125,0.024254665,0.08198704,0.49484047,0.12959394
-OCCCCl,0.0020144773,0.020894974,0.0083099445,0.00452453,0.03788146,0.005820065,0.0035384912,0.052164286,0.0013334182,0.00336402,0.0029213643,0.005177929
-CCCCCCCCCCCCS(=O)(=O)Cl,0.008199023,0.01201473,0.0072095254,0.020265948,0.03229517,0.0055842665,0.025701556,0.106032945,0.0049324892,0.017215068,0.023127247,0.012871059
-C=CC(=O)N(C)C,0.0072758463,0.03471773,0.0053457827,0.0009850013,0.029238656,0.0013892257,0.00010754455,0.013450312,0.00040380345,0.0010678143,0.00069656846,0.00048130576
-CN(C)CCN1CCOCC1,0.0006543458,0.007711404,0.0004813821,0.00040496493,0.007632745,0.00014081446,2.1368978e-06,0.0022819173,6.431011e-06,2.3465811e-05,8.748899e-05,2.2435996e-05
-Cn1cccc1,0.04571757,0.012858159,0.0023943002,0.016507208,0.01924588,0.0006822716,0.00014267993,0.024969317,0.0011223556,0.0009707216,0.0029055744,0.0009284689
-CN1CCN(C)CC1,1.2475827e-05,0.0006106232,5.954497e-06,1.6894326e-05,0.0004261207,1.0513231e-06,4.803882e-10,0.00010554113,6.2636416e-09,1.3008102e-07,3.539537e-07,3.321151e-08
-Cn1ccnc1,0.024466814,0.0005393894,2.3221224e-05,0.0016209779,0.0015782582,3.2283826e-06,3.5864065e-08,0.0017766884,1.2915376e-05,1.2803972e-05,2.5462421e-05,3.1874376e-06
-CN1CN(C)CN(C)C1,0.0027172987,0.009736404,0.0013694891,0.006175175,0.010712924,0.00060472754,7.515512e-05,0.019981593,0.000108157394,0.00022571164,0.0012179252,0.0006688665
-CO[Si](CCC1CCC2OC2C1)(OC)OC,0.01338485,0.024061175,0.00880541,0.02240809,0.03638735,0.005313581,0.004413722,0.0702464,0.0029245273,0.0060628783,0.011711588,0.0070257103
-CO[Si](CCCNCCNCCN)(OC)OC,0.011972967,0.04013853,0.0097157825,0.008890507,0.048419304,0.00501903,0.0007053958,0.027132235,0.0008310655,0.0013266552,0.006261337,0.0021892032
-CO[Si](OC)(c1ccccc1)c1ccccc1,0.07586346,0.018817356,0.0076270695,0.09595961,0.09318331,0.018218175,0.0168059,0.1326676,0.0059679192,0.01583502,0.23663765,0.026914658
-CCCCCCCC(OC)OC,0.010352795,0.018256422,0.0027608909,0.008904989,0.026944598,0.0016811194,0.0013895002,0.02472003,0.0006962154,0.0052821073,0.0050948896,0.0012140996
-CC=Cc1ccc(OC)c(OC)c1,0.0447564,0.02417606,0.0025913848,0.0063881637,0.029759254,0.0010813896,0.00021344608,0.016281836,0.001299003,0.0026950852,0.0028295238,0.0007813716
-COc1ccc(C#N)cc1,0.015969181,0.017051525,0.0017218696,0.0013474603,0.031857546,0.00057954737,0.00023386297,0.0050145485,0.0004040549,0.001271264,0.0011027204,0.00021533546
-COc1ccc(OC)c(C=O)c1,0.06526107,0.04641897,0.012246644,0.017253673,0.06061406,0.0047285706,0.0047385725,0.04578719,0.008731947,0.0074422765,0.012719138,0.007945989
-COc1cccc(OC)c1O,0.1535648,0.030220464,0.0074473573,0.033765003,0.05680444,0.0052499585,0.004243255,0.062740445,0.01335959,0.008851739,0.032007717,0.01208689
-COc1ccccc1C=O,0.049650367,0.059755113,0.019904472,0.017604768,0.07606657,0.007314654,0.010850429,0.04945893,0.010108707,0.008385963,0.016243687,0.010706301
-CCNc1nc(NC(C)(C)C)nc(OC)n1,0.061298195,0.025356548,0.0062187016,0.01663901,0.034969628,0.0023982022,0.0010358883,0.043387998,0.0039576716,0.0024285482,0.012247303,0.0050146314
-COc1nccnc1CC(C)C,0.038666353,0.01108805,0.0028169025,0.047208365,0.019109743,0.0012497343,0.0013976423,0.058063958,0.003436059,0.0035749618,0.0069188927,0.0033044505
-COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1,0.89307636,0.11978715,0.05396167,0.22732528,0.44625628,0.12544422,0.065507315,0.69463795,0.36973706,0.097874984,0.7701446,0.3356953
-COS(=O)(=O)c1ccc(C)cc1,0.0032312868,0.017611334,0.0044806297,0.0016700847,0.021595603,0.0019462724,0.00031537705,0.024640806,0.00023694366,0.0005189654,0.0018608742,0.001173815
-CS(C)(=O)=O,0.0005085875,0.0006642845,0.00044480502,0.003240983,0.0015594816,0.0003618204,8.912465e-06,0.0909152,1.6069624e-05,0.00033483483,0.0016430699,0.0002745536
-COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,0.124400705,0.042489428,0.039980017,0.13676159,0.09550326,0.03225979,0.15652056,0.33956575,0.079902746,0.058327597,0.24824412,0.17728335
-N#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,0.198056,0.026462149,0.017932588,0.22279792,0.13127944,0.038003318,0.12843658,0.36271456,0.046518553,0.085511886,0.5794218,0.19365662
-CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,0.07270324,0.077851094,0.033461243,0.025009302,0.08811231,0.019704362,0.014567142,0.11991381,0.018950362,0.012234486,0.04722412,0.03926055
-O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.04319635,0.068692446,0.02435506,0.029542698,0.07905049,0.010920901,0.0074322587,0.06467254,0.009667705,0.0056695426,0.023749039,0.016058378
-Oc1c(I)cc(I)cc1I,0.31858867,0.015539045,0.013577992,0.2570872,0.19508073,0.103464454,0.0969969,0.6707831,0.0167212,0.35530072,0.93783283,0.5109354
-Oc1ccc(I)cc1,0.14449461,0.023944166,0.0075289756,0.10381703,0.47617564,0.26291046,0.02896726,0.38702196,0.007291017,0.109802246,0.9039686,0.16430436
-N#C/C=C/c1ccccc1,0.11097147,0.11727411,0.07965506,0.06601395,0.14341553,0.037102487,0.05099276,0.16365986,0.06124453,0.048855476,0.06941234,0.06666417
-CC(O)C#N,0.0009316591,0.020144077,0.0032274446,0.0006167532,0.024299787,0.0013046123,0.00013901923,0.011808367,0.0001372406,0.0003487347,0.00031408263,0.0006392871
-N#Cc1cc([N+](=O)[O-])ccc1N,0.33339497,0.033377584,0.011278228,0.041834496,0.073011264,0.012008013,0.0036980552,0.26756093,0.023903694,0.01863722,0.22691755,0.055407554
-N#Cc1ccc(O)cc1,0.071004786,0.050471853,0.01893472,0.02452942,0.11603818,0.029950494,0.0111895325,0.07248814,0.0092801405,0.008234925,0.07841849,0.015688598
-N#Cc1ccccc1Cl,0.051680483,0.031054763,0.007985195,0.012258146,0.05308272,0.0028465237,0.003846757,0.031240594,0.0045254533,0.006874695,0.009476542,0.0042244745
-N#Cc1ccccc1N,0.31898677,0.024919309,0.0057769152,0.03188006,0.073449455,0.00299439,0.0007347637,0.054482423,0.012254889,0.005941953,0.032728165,0.0069349627
-N#CCCO,1.3465909e-05,0.0025324598,0.00022942771,3.4533532e-06,0.0060268603,0.00011390875,5.0787457e-06,0.0014907945,3.3433948e-06,3.721438e-05,3.3400422e-06,1.4307428e-05
-N#CCCOCCC#N,0.00013445398,0.0024832014,0.00017633339,2.0957684e-06,0.004504799,2.1199196e-05,1.622919e-05,0.00078561576,1.5358106e-05,0.00020481601,4.3009254e-06,1.3719179e-05
-NC(=O)C1CO1,0.0018812779,0.04120101,0.013739329,0.00051943556,0.06834991,0.010823256,0.0006262545,0.051457424,0.0014727714,0.0014636117,0.0009038274,0.0074223136
-C=CCOC(N)=O,0.0010467551,0.015086261,0.0012652816,2.3398661e-05,0.020117128,0.00046527895,1.1189974e-05,0.0031820268,4.3279564e-05,0.0003077982,5.728896e-05,4.1260413e-05
-Nc1cc([N+](=O)[O-])cc(Cl)c1O,0.60322595,0.005730768,0.0026782549,0.042000078,0.05465319,0.03385127,0.005008761,0.8595607,0.008118793,0.11991642,0.9446392,0.3433377
-Nc1cc([N+](=O)[O-])ccc1Cl,0.38625824,0.025288634,0.006069551,0.028619874,0.067510046,0.00818942,0.0015329103,0.24259834,0.012585233,0.0119079165,0.25322768,0.032637842
-CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,0.5988662,0.1206193,0.1024094,0.3207326,0.4107053,0.15404807,0.13281356,0.43475372,0.28858685,0.15145783,0.5637867,0.27523193
-Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,0.8069282,0.113520585,0.05206205,0.22682291,0.3907887,0.07866717,0.03766956,0.43198538,0.2934164,0.08970583,0.5789628,0.17953834
-Nc1ccc([N+](=O)[O-])cc1Cl,0.43325227,0.030343128,0.0070449403,0.02990194,0.08133446,0.009273225,0.0015926168,0.21494287,0.015543254,0.013471761,0.24050345,0.030989446
-Nc1cccnc1N,0.6770699,0.056241207,0.020823222,0.14986874,0.15512374,0.020656578,0.014576987,0.2967028,0.12114104,0.05716454,0.3458707,0.124487765
-Nc1ccc(Cl)cc1C(=O)c1ccccc1,0.68553007,0.058440667,0.025605513,0.20838419,0.29521742,0.05115721,0.043270275,0.36071494,0.13059707,0.07340201,0.5596021,0.17006753
-NCc1ccco1,0.016730295,0.017948752,0.0020767043,0.0025613448,0.017639125,0.00041784957,2.7438256e-05,0.008599398,0.00031296682,0.00034458796,0.0006891852,0.00030781582
-COP(N)(=S)OC,0.0039739907,0.023848472,0.0043827463,0.0024065787,0.029105553,0.0020067138,0.00023031405,0.01942923,0.00037454866,0.0006168631,0.0011694647,0.001413515
-Cl[Dy](Cl)Cl.O.O.O.O.O.O,0.028847909,0.013778274,0.013821482,0.021695636,0.031234842,0.020787831,0.007325447,0.46930608,0.023289653,0.044162154,0.060658686,0.11742466
-Cl[Eu](Cl)Cl.O.O.O.O.O.O,0.013573719,0.004126958,0.007522053,0.012784036,0.019073421,0.015813107,0.004258692,0.53152055,0.01661928,0.063419156,0.041990902,0.06361007
-O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Sc+3],0.017577244,0.007137867,0.011759381,0.015792074,0.025959319,0.01819729,0.010028269,0.47361264,0.039203655,0.028956346,0.03604407,0.22478624
-O=C(C(O)CO)C(O)CO,0.0009712874,0.058299016,0.010684665,0.0005972659,0.07315659,0.0074041705,0.00015487068,0.017546903,0.00024491138,0.00037935708,0.00059372204,0.0025777908
-C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,0.052949913,0.710465,0.54097134,0.26917303,0.39700434,0.21858941,0.03881766,0.31326923,0.04616797,0.048949655,0.21530716,0.123581275
-CCOC(=O)C(O)C(O)C(=O)OCC,0.0099459225,0.045611344,0.0152842775,0.0073531945,0.070132345,0.008188259,0.013503383,0.041964613,0.0048539797,0.0052747973,0.008263173,0.0118695805
-O[Si](c1ccccc1)(c1ccccc1)c1ccccc1,0.05585205,0.0075980024,0.0032756003,0.16922505,0.21100643,0.05550939,0.03545482,0.22723468,0.0033438618,0.045981463,0.8015211,0.07006926
-O=[N+]([O-])c1cc(Cl)ccc1Cl,0.18524025,0.017930211,0.0126243,0.0346844,0.039928183,0.01882581,0.009401898,0.46674457,0.017889332,0.042582802,0.35360423,0.102173395
-Nc1ccc(Cl)c([N+](=O)[O-])c1,0.46763933,0.023512168,0.005963943,0.031562306,0.064192966,0.010541563,0.0019237037,0.3592655,0.01613222,0.017456735,0.40012088,0.057155028
-Nc1ccc(F)c([N+](=O)[O-])c1,0.2933427,0.02778801,0.007396076,0.030216103,0.06340574,0.008176935,0.0017630567,0.2038396,0.011292694,0.010831453,0.19134961,0.02984954
-O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,0.030169873,0.013222354,0.0071713147,0.003323015,0.027382337,0.0073202457,0.0010362783,0.14557876,0.0032139076,0.006758209,0.030029649,0.009619728
-COC(=O)c1ccc([N+](=O)[O-])cc1,0.01234129,0.035492923,0.010519816,0.0020877218,0.050983544,0.004137047,0.0015437315,0.0285431,0.001579294,0.0030173352,0.004226415,0.0024217558
-O=[N+]([O-])c1ccc(CO)cc1,0.0218234,0.03336499,0.015256558,0.0094737625,0.052620105,0.010991462,0.0045081126,0.0842514,0.004001829,0.0068880976,0.022826368,0.009913456
-O=C(c1ccccc1)C(Cl)Cl,0.17254198,0.022379294,0.26073977,0.26569074,0.14650367,0.15711142,0.51349443,0.6602638,0.5181394,0.33578232,0.3563387,0.5218338
-CCOC(OCC)C(=O)c1ccccc1,0.027529888,0.050044924,0.013905935,0.023490364,0.08720851,0.012721319,0.023766557,0.050037183,0.0072878557,0.011586839,0.040869344,0.011331561
-CC(=O)c1ccc(-c2ccccc2)cc1,0.101578504,0.0606179,0.023579497,0.03940414,0.11307798,0.016166747,0.029349368,0.071156934,0.024213778,0.0121652065,0.058953617,0.024434444
-CC(=O)c1ccccc1N,0.049702592,0.040063787,0.0103560155,0.0104408935,0.051762775,0.0034696846,0.0013375742,0.03510853,0.004567018,0.0028345883,0.008915495,0.005406405
-CC(=O)OC1CCCCC1,0.019194119,0.02604119,0.01622218,0.024879154,0.050698906,0.007834204,0.07415618,0.10822476,0.017841777,0.020648986,0.029645981,0.029724851
-C=CC(=O)OCCN(CC)CC,0.003775119,0.01874197,0.011398591,0.0057246857,0.040881794,0.009133087,0.0022281806,0.082582496,0.0033781307,0.0055931066,0.004040805,0.007122548
-COC(=O)C=Cc1ccccc1,0.048606347,0.082697466,0.035659477,0.018321734,0.10051992,0.013895385,0.024218839,0.06945423,0.017558942,0.013700562,0.022998795,0.020893188
-O=C(c1ccccc1)c1ccc(Cl)cc1,0.059049968,0.03518118,0.009864116,0.020981839,0.158729,0.024312187,0.028476879,0.03828333,0.012680074,0.012971761,0.08648818,0.012428917
-CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC,0.019175895,0.025447989,0.0042460123,0.003975142,0.0570827,0.0031472563,0.004852826,0.015783487,0.0024513472,0.005403608,0.007180383,0.0023033088
-CCCCCCCC(=O)OCC,0.002960051,0.01307775,0.001802685,0.00058405707,0.023150384,0.0005449384,0.0018897293,0.0074110036,0.00042432215,0.0022897033,0.0009511205,0.0005807968
-CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,0.045221426,0.02474006,0.013533441,0.010046625,0.05423659,0.017516647,0.0021500445,0.17251043,0.0119248945,0.0838823,0.030836655,0.009552322
-CN(CCCC(=O)c1cccnc1)N=O,0.026278865,0.017716687,0.0038454488,0.009815029,0.024246687,0.001051064,0.00040796865,0.026806252,0.0017246798,0.0012120439,0.00289266,0.0018516039
-O=C(Cl)c1ccc(Cl)cc1,0.028567377,0.06218505,0.027965592,0.012424394,0.08654211,0.010563484,0.0384215,0.06503704,0.014046111,0.011649771,0.019822758,0.020459183
-O=C(Cl)c1ccc(Cl)cc1Cl,0.04396258,0.06398793,0.041263975,0.021856293,0.08832411,0.019599209,0.05299199,0.13591753,0.031761978,0.023930974,0.039790258,0.05408653
-O=C(Cl)Oc1ccccc1,0.050005857,0.054610584,0.024328187,0.021984762,0.1282617,0.019640028,0.05010527,0.06107078,0.01965183,0.013682919,0.047921747,0.023959516
-NC(=O)c1ccccc1Cl,0.018426383,0.054498296,0.013844834,0.0028563845,0.06255979,0.006206664,0.0017417471,0.032243617,0.002363974,0.0030213099,0.0048353355,0.0036363995
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-Cn1[nH]nnc1=S,0.06375382,0.011532367,0.059778713,0.11044714,0.055738904,0.04254849,0.13129278,0.5112785,0.19147216,0.13433191,0.1088445,0.22221282
-OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1,0.22315165,0.013152986,0.01701134,0.49501398,0.10179487,0.03077952,0.07759217,0.5432623,0.04145202,0.17826626,0.49142823,0.16590296
-SCc1ccco1,0.092145525,0.038942356,0.018914577,0.06156349,0.05874305,0.008851299,0.015007606,0.13248271,0.02546684,0.01388773,0.035620347,0.035948753