1# Test data for QED descriptor 2CC1=CC(=O)C=CC1=O,0.44168670357001333 3S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4,0.4490644198756372 4OC1=C(Cl)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,0.6021769211848343 5[O-][N+](=O)C1=CNC(=N)S1,0.4442436166962515 6NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,0.5931316338727307 7OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br,0.36312249668738794 8CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,0.7480235038499875 9CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O,0.5013315018102388 10CC(=NO)C(C)=NO,0.30042553502111485 11C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,0.6342115735160806 12CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C,0.657115480697531 13CC1=NN(C(=O)C1)C2=CC=CC=C2,0.6385441833835214 14NC1=CC=NC2=C1C=CC(=C2)Cl,0.6733093458150887 15CCCCCC[CH]1CCCCN1,0.6235549988468762 16O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,0.43684590181785077 17BrN1C(=O)CCC1=O,0.39838419073188525 18CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O,0.23014503448640766 19C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4,0.348595168724936 20CCCCSCC,0.5111083737021145 21CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O,0.7319145380043027 22CC1=C2C=CC(=NC2=NC(=C1)O)N,0.6311689478833459 23CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O,0.7532947256793815 24CC1=CC(=NC=C1)N=CC2=CC=CC=C2,0.6772161581191926 25C[N+](C)(C)CC1=CC=CC=C1,0.5647334091641918 26C[N+](C)(C)C(=O)C1=CC=CC=C1,0.5752308134054314 27ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.2875629322586211 28CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C,0.6320873127140167 29C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O,0.5932767033017963 30CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2,0.7159572957157853 31ON=CC1=CC=C(O)C=C1,0.3468825405665707 32CC1=CC(=C(N)C(=C1)C)C,0.5420721160262785 33CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O,0.4708737039795697 34CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,0.7862153567946936 35ON=CC1=CC(=CC=C1)[N+]([O-])=O,0.3120050527951946 36OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,0.5964329068439864 37CC1=CC=CC2=NC=C(C)C(=C12)Cl,0.6212520543530297 38CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2,0.8480277580622478 39ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2,0.5135617507074665 40O[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.8035051734358308 41COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1,0.7990411758457228 42CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2,0.7704540474728508 43COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O,0.4552021538627455 44NN=C(C1=CC=CC=C1)C2=CC=CC=C2,0.44681397104614684 45COC1=CC=C(C=C1)C=NO,0.3951193916484091 46C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,0.3749323067522168 47C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3,0.594333528538205 48CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O,0.6931750499865572 49CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC,0.4343577626448334 50OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.8693518146037804 51CCC1=C(N)C=C(C)N=C1,0.6355551448485368 52CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4,0.4625193300217609 53N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,0.6511614883140444 54C[CH](C#N)N(C)C,0.47610242811889203 55CC(=O)[CH]1CC2=C(C=CC=C2)C1=O,0.6062372984900731 56O=S(CC1=CC=CC=C1)CC2=CC=CC=C2,0.7883247944206794 57C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2,0.7789289019738336 58CC1=C2CCCCC2=NC(=N1)O,0.6295299874012936 59N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,0.4397304191535927 60OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3,0.6880201187501459 61CC(C)(C(N)=O)C1=CC=CC=C1,0.7041205633736377 62OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.7336567211079649 63CCC[N+](CCC)(CCC)CC1=CC=CC=C1,0.5903864998038738 64CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C,0.7375479416274409 65COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.630478362477814 66CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2,0.6358559133431321 67CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.6609515378884393 68O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2,0.830963663973208 69CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,0.7812475430884539 70N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.6782094982582213 71CC(=CC1=CC=CC=C1)C2=CC=CC=C2,0.6269117483544482 72N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.7548251560699324 73C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,0.8839511169027394 74C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,0.8851068319102946 75ON=CC1=CC=C(Cl)C=C1,0.3763134320600468 76COC(C1=CC=CC=C1)C2=CC=CC=C2,0.7338685354337704 77O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,0.7650308806732959 78C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2,0.700331227260651 79C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6,0.10410253659432996 80ON=CC1=CC2=C(OCO2)C=C1,0.38645173574064856 81CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC,0.6180504530218144 82NC1=CC=C(Cl)N=C1,0.5355118131221811 83C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,0.7874565655855714 84CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C,0.8479778479298583 85CCN(CC)C(=O)C=CC1=CC=CC=C1,0.6886320865272367 86C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O,0.419074262042777 87C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O,0.419074262042777 88O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3,0.757189083655115 89COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,0.7626489703114233 90CN(C)CCC(=O)C1=CC=CC=C1,0.6537602036670153 91CCCCN(CCCC)C(C)=O,0.600786104338425 92CC1=C(CO)C=CC=C1,0.5979173456611149 93CCN(CC)CCC(=O)OC,0.5578968518188224 94Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.6746990858740084 95CC(C)CC(=O)CC(C)=O,0.5583208097496388 96CCN(CC)CCC#N,0.5663773882044284 97COC1=CC=C(CC#N)C=C1,0.6381607486663878 98CN(CC1=CC=CC=C1)C2=CC=CC=C2,0.729216200380446 99COC1=CC=C(C=C1)C(C)(C)C#N,0.6914389662184146 100CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,0.833842008221199 101CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2,0.5983832121243291 102CCN(CC)C(C)=O,0.5227197904575881 103CCCCO[CH](N1CCCCC1)C2=CC=CC=C2,0.7047867759618053 104CCCCCCCCN(CC)CC,0.4951899071224503 105CCO[CH](C)C1=CC=CC=C1,0.6434076070739553 106CCN(CC)C(=O)CC,0.5615395084768257 107CCCCOC(OCCCC)C1=CC=CC=C1,0.46939615469905005 108C[Si](C)(C)CC1=CC=CC=C1,0.5891900217465003 109CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl,0.6053786663008986 110CC(=O)C1=CC(=C(O)C(=C1)C)C,0.6459546994829451 111CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC,0.7487801974514678 112CC(=O)C1=CC=NC=C1,0.5237435952028574 113CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C,0.6522001127365221 114OCC(F)(F)C(F)F,0.5526723816351682 115OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0.7360323696558896 116OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0.739288665580517 117FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0.20570381563817758 118CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0.19370826930497714 119CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C,0.1018709761568309 120FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0.20952951169289788 121CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,0.6522289546314095 122CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,0.7138780854952224 123CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O,0.6283803760356875 124CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,0.6919526283530713 125ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1,0.557888069108601 126CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,0.5864115460767093 127COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1,0.6748027412651041 128CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2,0.6133205444250086 129CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2,0.5813593165338217 130S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4,0.46336609286010666 131O=C1CSC2=C(N1)C=CC=C2,0.6339655849303895 132C1CN(CCO1)[Se][Se]N2CCOCC2,0.6075833158914239 133CCN(CC)N=O,0.39323038799175813 134CCCN(CCC)N=O,0.4195541346427285 135CC(C)CN(CC(C)C)N=O,0.45395427015641204 136CCCCN(CC)N=O,0.4195541346427285 137CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O,0.33126952569468954 138CN(N=O)C1=CC=CC=C1,0.45842308731594017 139O=NN1CCCCC1,0.4789147893812198 140O=NN1CCOCC1,0.4526699090278015 141CCCCOC(=O)C=CC(=O)OCCCC,0.36296788447234146 142OC(=O)CBr,0.5356083725531837 143OC(=O)CCl,0.47506028015545126 144OC(=O)C=CC(=O)C1=CC=CC=C1,0.5606069959490948 145NC1=C(C=CC=C1)C(O)=O,0.5665891872452881 146OP(O)(=O)C1=CC=CC=C1,0.584496818823201 147OS(=O)(=O)C1=CC=CC=C1,0.6184655094191568 148NC1=C(C=CC=C1)S(O)(=O)=O,0.47878844311221247 149OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,0.5014347337203395 150OC(=O)C1=CC=CC=C1,0.6106035394285075 151OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O,0.585764651799086 152CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O,0.7918042024403661 153OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I,0.4805995683567831 154CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O,0.4980002875746078 155CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O,0.569201707929107 156OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2,0.33239329635612197 157OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2,0.40880273419270136 158OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2,0.2948789294060903 159CC(=CC1=CC=C(O)C=C1)C(O)=O,0.6795772268776764 160OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2,0.5898696195787049 161OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2,0.5898696195787049 162OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2,0.6553737042092652 163OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2,0.6400887203463664 164NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,0.3576146794946529 165OS(=O)(=O)CCS(O)(=O)=O,0.538723158374717 166O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O,0.29835772555027495 167OCC(O)=O,0.42361407512550375 168CC(C)[CH](Br)C(O)=O,0.6548865257985951 169NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,0.5688803218109532 170CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O,0.6536692734988168 171CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC,0.7900873558027649 172OC(=O)C1=CC=CC=N1,0.5998689433499305 173C[CH](Br)C(O)=O,0.5667044231752689 174C[CH](Cl)C(O)=O,0.5022997220137645 175OC(=O)CCCl,0.5290141037728191 176OC(=O)[CH](Br)CBr,0.7265021917655615 177OC(=O)C1=NC(=CC=C1)C(O)=O,0.6682498942725326 178OC(=O)C1=CC=C(N=C1)C(O)=O,0.6682498942725326 179OC(=O)C1=C(C=NC=C1)C(O)=O,0.6682498942725326 180CC(=O)C(O)=O,0.4459283845851701 181OC(=O)C1=C(O)C=CC=C1,0.6102585058580265 182OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,0.5770031725139315 183OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O,0.5256253211348386 184OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O,0.5256253211348386 185CCC[CH](Br)C(O)=O,0.6715039401654367 186C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2,0.7571556004572341 187C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O,0.6921211569723765 188CCCCOC(N)=O,0.5577097072258214 189CC1=C(NC(=O)OCCCl)C=CC=C1,0.7845698008641879 190ClCCOC(=O)NC1=CC=CC=C1,0.7599777217296485 191CCOC(=O)NCC=C,0.575220052000432 192CC1=CC=C(S)C=C1,0.5038950570714313 193[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O,0.3746913139885062 194OC1(CCCC1)C#CC2(O)CCCC2,0.5749784513250109 195O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,0.3238661601560936 196CNCC(N)=O,0.4401177269122593 197O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2,0.5742468888675796 198O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,0.5742468888675796 199C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2,0.8370412017746983 200CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C,0.6505972605998893 201CC(=O)NC1=CC(=CC(=C1)C)C,0.6756127009998774 202