SMILES,ALPHA,BANDGAP,ETOTAL,MU,HOMO,LUMO
*/C(=C(/*)c1ccccc1)c1ccccc1,26.793,8.41910818,-339486.5264,0.027115093,-7.984991762,0.434116417
*/C(=C(\[2H])C([2H])([2H])C(*)([2H])[2H])C([2H])([2H])[2H],9.365,11.96964229,-123389.6233,0.228341769,-9.191495687,2.778146606
*/C(=C(\c1ccccc1)c1ccc(*)cc1)c1ccccc1,,8.65375911,-484560.0805,0.391200926,-8.003880619,0.64987849
*/C(=N\CC)N(*)CC,12.147,11.44748645,-192903.3189,2.110865123,-8.561549585,2.885936864
*/C(=N\CC=C)N(*)CC=C,15.649,11.11830306,-240721.2268,2.358918132,-8.763303687,2.354999375
*/C(=N\c1ccccc1)N(*)c1ccccc1,26.277,9.388925503,-384318.4336,2.662547617,-7.979228693,1.40969681
*/C(C#N)=C(/*)c1ccccc1,,9.029921535,-252333.1397,5.117374491,-9.133951905,-0.10403037
*/C(C#N)=C(\C#N)n1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O,29.163,9.060588429,-662903.767,1.58360837,-10.74866913,-1.688080701
*/C(C#N)=C(\c1ccccc1)c1ccc(*)cc1,26.832,8.928012278,-397407.4861,4.757154014,-8.881236008,0.04677627
*/C(C)=C(/*)C#N,8.033,11.10480925,-131944.7509,4.593129528,-10.15208087,0.952728382
*/C(C)=C(/*)C(C)C,11.29,12.12106065,-148074.6681,0.158443389,-9.211544215,2.909516438
*/C(C)=C(/*)CCC,11.293,12.09874982,-148073.5118,0.080296162,-9.176462372,2.922287447
*/C(C)=C(/*)CCCCC,14.797,12.03170496,-197438.2386,0.067442964,-9.138949572,2.892755387
*/C(C)=C(/*)CCCCCCC,18.283,12.04641158,-246803.7906,0.034773856,-9.163757209,2.882654375
*/C(C)=C(/*)SCC,12.64,10.50138368,-373294.4279,1.685251527,-8.305298823,2.196084857
*/C(C)=C(/*)SCCCCCC,19.537,10.48661337,-472024.8348,1.613350092,-8.303062228,2.183551137
*/C(C)=C(/*)[Si](C)(C)C,14.849,11.74545279,-330545.3468,0.460187683,-9.454918168,2.290534625
*/C(C)=C(/*)[Si](C)(C)C(C)C,18.275,11.5618941,-379908.1437,0.469703043,-9.335648401,2.226245704
*/C(C)=C(/*)[Si](C)(C)CC,16.516,11.68085854,-355225.8785,0.459551345,-9.415786839,2.265071697
*/C(C)=C(/*)[Si](C)(C)CCC,18.387,11.67300316,-379908.8098,0.496864646,-9.404716736,2.268286429
*/C(C)=C(/*)[Si](C)(C)CCCC,20.129,11.7008004,-404591.4067,0.459480363,-9.443428099,2.257372303
*/C(C)=C(/*)[Si](C)(C)c1ccccc1,22.991,10.85309746,-450930.8025,0.598051143,-9.13642982,1.716667636
*/C(C)=C(\C)c1ccc(-c2ccc(*)s2)s1,28.002,8.339641187,-791431.3536,0.656767489,-7.745614718,0.594026469
*/C(CC)=C(/*)c1ccccc1,,9.628899298,-243779.8785,0.431350632,-8.402241801,1.226657496
*/C(CCCCCC)=C(/*)c1ccccc1,,9.629711501,-342510.2308,0.487040901,-8.38787464,1.241836861
*/C(Cl)=C(/*)CCCC,12.907,11.77944422,-436513.5392,2.417693439,-9.411813597,2.367630623
*/C(Cl)=C(/*)CCCCCC,16.742,11.69078373,-485878.57,2.365271124,-9.420030377,2.270753351
*/C(Cl)=C(/*)CCCCCCCC,20.169,11.67965846,-535242.9733,2.401046568,-9.417864348,2.261794114
*/C(Cl)=C(/*)c1ccccc1,,9.385232776,-482854.4344,2.063564559,-8.670890271,0.714342504
*/C(Cl)=C(\Cl)C(Cl)(Cl)C(*)(Cl)Cl,18.448,10.40482231,-1829333.065,0.509500771,-10.04552579,0.359296518
*/C(Cl)=C(\c1ccccc1)c1ccc(*)cc1,26.198,9.426058571,-627927.7667,1.979196286,-8.537786507,0.888272064
*/C(F)=C(\F)C(F)(C(*)(F)F)C(F)(F)F,,11.96344361,-621797.8641,2.701111897,-10.57018473,1.393258874
*/C(OC(C)=O)=C(\OC(C)=O)c1ccc(*)cc1,23.33,9.680458994,-480557.0912,1.873527831,-8.607312878,1.073146116
*/C(OC)=C(\OC)c1ccc(*)cc1,,9.437591829,-338209.0902,1.299694616,-7.997002138,1.440589691
*/C(OC)=C(\OC)c1ccc(*)s1,18.777,9.088040867,-539498.0069,2.698798444,-7.725043914,1.362996953
*/C(SCC)=C(/*)SCC,17.648,9.914295607,-647880.4346,2.284284076,-8.095953514,1.818342093
*/C([2H])=C(/*)[2H],3.82,,,,,
*/C=C(/*)C,5.708,12.48761773,-74023.30508,0.366202287,-9.667202071,2.820415656
*/C=C(/*)C#N,6.012,11.31267288,-107257.8658,3.899344663,-10.66842223,0.644250649
*/C=C(/*)C(=O)CC,9.439,10.45037776,-169861.0063,2.555600079,-9.692422494,0.757955268
*/C=C(/*)C(=O)c1ccccc1,16.15,9.671514411,-265565.3288,2.666293685,-9.579014574,0.092499837
*/C=C(/*)C(C)(C)C,11.036,12.39457066,-148073.8635,0.30146632,-9.670120378,2.724450287
*/C=C(/*)C(C)(C)CC,12.687,12.34948044,-172756.3978,0.270132804,-9.656744665,2.692735776
*/C=C(/*)C(C)=O,7.694,10.44503455,-145177.4732,2.669240605,-9.722372421,0.722662132
*/C=C(/*)C1(O)c2ccccc2-c2ccccc21,26.416,9.217286815,-410640.4528,1.389195115,-8.343030176,0.87425664
*/C=C(/*)CC,7.548,12.30875273,-98705.67292,0.338730541,-9.66862532,2.640127411
*/C=C(/*)CCC,9.068,12.35326141,-123387.6801,0.403147651,-9.602852069,2.750409345
*/C=C(/*)CCCOc1ccc(-c2ccc(CCCCC)cc2)cc1,40.792,9.405967577,-584166.0928,1.25279441,-7.915099517,1.49086806
*/C=C(/*)CN(CC)CC,14.097,10.99448523,-207495.1502,0.607046563,-8.414045386,2.580439842
*/C=C(/*)CNCc1ccccc1,,10.8365581,-278522.4314,0.983600527,-8.926878588,1.909679514
*/C=C(/*)CNS(=O)(=O)CC,13.832,12.28704695,-502465.1484,4.066706986,-10.10923839,2.177808565
*/C=C(/*)CNS(=O)(=O)CCC,15.792,12.10518705,-527147.7977,3.915891061,-10.0162876,2.088899447
*/C=C(/*)CNS(=O)(=O)Cc1ccccc1,,10.84348855,-622852.0408,3.345090414,-9.354671213,1.488817338
*/C=C(/*)CNS(=O)(=O)c1ccc(C)cc1,,10.46397286,-622850.331,4.519671405,-9.403822291,1.060150568
*/C=C(/*)CNS(=O)(=O)c1ccc(CCC)cc1,,10.37211284,-672217.5513,4.923396694,-9.468892037,0.903220806
*/C=C(/*)CNS(=O)(=O)c1cccc2ccccc12,26.966,8.941208007,-694633.0809,4.706780805,-8.813510374,0.127697633
*/C=C(/*)CO,6.413,12.17136401,-121243.768,1.567282157,-9.969161912,2.202202095
*/C=C(/*)F,3.878,,,,,
*/C=C(/*)OCCCC,12.004,11.59272314,-195288.3461,1.838458317,-8.722233108,2.870490032
*/C=C(/*)c1c(C)cc(C(C)(C)C)cc1C,,9.915418695,-342513.8605,0.094513418,-8.431344933,1.484073762
*/C=C(/*)c1c(F)c(F)c(CCCC)c(F)c1F,,9.551110528,-542340.2433,0.659504397,-9.033429905,0.517680623
*/C=C(/*)c1cc(C(F)(F)F)oc1C(F)(F)F,15.172,10.15804572,-616212.884,3.179202755,-9.571532993,0.586512722
*/C=C(/*)c1cc(C(F)(F)F)sc1C(F)(F)F,17.456,9.452467712,-818901.0758,2.051932964,-9.354125754,0.098341958
*/C=C(/*)c1cc(C)sc1C,17.387,9.550395649,-445070.5364,0.102754265,-8.108244851,1.442150798
*/C=C(/*)c1ccc(C#C)cc1,,8.939430387,-242224.1829,0.675025754,-8.458555346,0.480875041
*/C=C(/*)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,30.24,8.368594674,-539032.1754,4.85491184,-9.155591615,-0.78699694
*/C=C(/*)c1ccc(Cl)cc1,,9.432810344,-482854.6636,1.880712304,-8.697383771,0.735426573
*/C=C(/*)c1ccc(N)cc1,,9.022612006,-229168.5268,2.521207168,-7.436401678,1.586210328
*/C=C(/*)c1ccc(NC=O)cc1,,9.099626298,-300329.2215,3.315688935,-8.19739899,0.902227308
*/C=C(/*)c1ccc(OC)cc1,,9.309091115,-266312.3879,1.461870245,-8.026246688,1.282844427
*/C=C(/*)c1ccc(S(=O)(=O)c2ccccc2)cc1,28.324,9.24341434,-683802.9938,5.827917001,-9.143820686,0.099593654
*/C=C(/*)c1ccc([N+](=O)[O-])cc1,16.959,8.873100204,-322805.9581,4.773595875,-9.362881328,-0.489781124
*/C=C(/*)c1ccc2ccc3cccc4ccc1c2c34,33.574,7.522524922,-435213.0613,0.07560258,-7.504896419,0.017628503
*/C=C(/*)c1ccc2ccccc2c1,22.232,8.769755589,-290879.8537,0.197052946,-8.137627333,0.632128256
*/C=C(/*)c1cccc(C#C)c1,,9.581902963,-242223.9517,0.684758072,-8.724865709,0.857037254
*/C=C(/*)c1cccc(C#C)n1,17.174,9.494237346,-252293.1512,1.925925094,-8.826380669,0.667856677
*/C=C(/*)c1cccc(Cl)c1,,9.608367305,-482854.5961,1.967680301,-8.897817798,0.710549507
*/C=C(/*)c1cccc([Si](C)(C)C)c1,23.638,9.5421337,-450933.1022,0.241437886,-8.567793004,0.974340696
*/C=C(/*)c1cccc2ccccc12,21.333,8.742410893,-290878.2789,0.038692278,-8.114796825,0.627614068
*/C=C(/*)c1ccccc1,,9.667104954,-194411.9552,0.153070561,-8.627029053,1.040075901
*/C=C(/*)c1ccccc1C,,9.898911081,-219094.983,0.221386875,-8.638072739,1.260838341
*/C=C(/*)c1ccccc1C(C)C,,10.11097881,-268460.2144,0.213239996,-8.715657978,1.395320833
*/C=C(/*)c1ccccc1C(F)(F)F,,9.886563159,-406014.2335,2.617922247,-9.165467991,0.721095168
*/C=C(/*)c1ccccc1[Si](C)(C)C,23.136,9.804696734,-450932.1628,0.033463267,-8.697764976,1.106931758
*/C=C(/*)c1cccs1,13.44,9.255359204,-395701.0832,0.633205666,-8.377502058,0.877857147
*/C=C(/*)c1nc2ccccc2[nH]1,18.663,9.014371428,-287101.9169,3.343320759,-8.330892669,0.683478759
*/C=C(/*)c1nc2ccccc2n1C,20.315,9.09446086,-311779.5614,3.678533038,-8.272515338,0.821945522
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*/C=C(\C)C(C)C*,10.948,11.96872355,-148074.5958,0.528176717,-9.317973695,2.650749857
*/C=C(\C)CC(C#N)CC*,14.586,12.00500256,-230675.7284,4.169017068,-9.633560876,2.371441683
*/C=C(\F)C(F)(F)C*,7.553,12.46946369,-285617.9944,1.771978174,-10.38846322,2.081000464
*/C=C/C(*)(C)C,9.229,12.26612687,-123389.3335,0.369550754,-9.656453612,2.609673259
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*/C=C/C(=C(C)C)C(*)=C(C)C,18.946,9.725071788,-245270.5086,0.79430376,-8.149321496,1.575750292
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*/C=C/C(C#N)C*,9.327,12.46138116,-156623.5902,3.91050915,-10.47126641,1.990114753
*/C=C/C(C(=O)OC(C)C)C(*)C(=O)OC(C)C,,11.83454212,-483590.9412,3.393088265,-9.7005986,2.133943516
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*/C=C/C(C(=O)OCCCC)C(*)c1ccccc1,,10.91251217,-460898.6143,1.531639808,-9.138811574,1.773700592
*/C=C/C(C)(C(=O)OC)C(*)C,15.115,12.33172846,-291142.4232,1.52788083,-9.818970407,2.512758052
*/C=C/C(C)(C)C(*)(C)C,,12.28188023,-197438.2452,0.309569872,-9.64572931,2.636150919
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*/C=C/C(C)C(*)C,,12.21700937,-148071.2688,0.325283385,-9.635000307,2.582009067
*/C=C/C(C)C(*)C(=O)OC,13.676,12.40347525,-266460.4628,1.583060071,-9.806433085,2.597042164
*/C=C/C(C)C(*)C(=O)OC(C)C,17.282,12.37998364,-315832.4349,1.658805128,-9.771250568,2.608733068
*/C=C/C(C)C(*)C(=O)OCC,15.32,12.34273572,-291146.0697,1.650105259,-9.778330806,2.564404909
*/C=C/C(C)C(*)C(=O)OCC(C)C,18.75,12.27493052,-340513.3207,1.761026889,-9.852853272,2.422077246
*/C=C/C(C)C(*)C(=O)OCCCC,18.698,12.22201991,-340511.429,1.816793928,-9.818695686,2.403324224
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*/C=C/C(C)C*,9.229,12.26565668,-123389.3322,0.366965664,-9.655907865,2.609748815
*/C=C/C(C)CCCCC*,,12.10952004,-222118.7324,0.411331034,-9.621077957,2.488442083
*/C=C/C(C*)(C(F)(F)F)C(F)(F)F,11.135,12.46500901,-521909.8445,2.38991906,-10.59179898,1.873210023
*/C=C/C(C*)C(C)CC,,12.23293798,-197437.9218,0.260278348,-9.639639097,2.593298881
*/C=C/C(C*)CC,11.008,12.36011436,-148071.5942,0.398829676,-9.62116666,2.738947702
*/C=C/C(C*)CCC,,12.31549887,-172755.1711,0.205161752,-9.643840521,2.671658347
*/C=C/C(C*)OC,9.949,12.17714042,-170603.9504,1.155741176,-9.775253579,2.401886845
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*/C=C/C1C/C(=C\C)C(*)C1,16.06,11.39063016,-220595.9594,0.127847684,-8.817956527,2.572673629
*/C=C/C1C2C=CC(C(C(F)(F)F)=C2C(F)(F)F)C1*,19.462,10.69346141,-666953.0462,3.926938676,-9.885784156,0.807677254
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*/C=C/C1CC(*)C(C#N)(CCC)C1,19.496,12.20051456,-303967.2572,3.98035166,-9.78213056,2.418384005
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*/C=C/C1CC(*)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)F,18.462,12.34426913,-916310.2769,3.925838912,-10.24867881,2.095590318
*/C=C/C1CC(*)C2(Cl)OC(=O)OC12Cl,18.218,11.01626353,-913729.6466,5.135771976,-10.16109037,0.855173161
*/C=C/C1CC(*)C2C3CCC(C3)C12,19.254,12.08657801,-293898.7791,0.52175549,-9.474180394,2.612397619
*/C=C/C1CC(*)C2CC=CC12,16.198,11.65479199,-244523.6143,0.252741031,-9.119383199,2.535408791
*/C=C/C1CC(*)C2CCCC12,16.248,12.16504451,-245293.0863,0.247797607,-9.593122402,2.571922106
*/C=C/C1CCC(*)(C)C1,13.836,12.24692137,-196681.6531,0.461738889,-9.568927889,2.677993482
*/C=C/C1CCC(*)C1,,12.24945115,-171998.0253,0.37825048,-9.50628861,2.743162544
*/C=C/C1CCCCC1*,13.582,12.2594148,-196680.2597,0.433829121,-9.546714736,2.712700061
*/C=C/C=C/C=C/c1cc(CCCCCCC)c(*)cc1CCCCCCC,51.944,8.141449427,-637169.3887,0.408265744,-7.768887866,0.372561561
*/C=C/C=C/CC*,12.045,10.16066266,-147303.4369,0.552666503,-8.609451929,1.551210733
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*/C=C/CC(C)(CC*)C(=O)OC,16.942,12.17690383,-315826.6731,1.734011956,-9.729847223,2.447056605
*/C=C/CC(C*)(c1ccccc1)c1ccccc1,,10.51300561,-413528.8842,0.286001958,-8.846844209,1.666161401
*/C=C/CC(C*)c1ccccc1,,10.93328993,-268459.1506,0.434931908,-8.979575272,1.953714655
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*/C=C/CCC*,,12.46775242,-123388.3051,0.36968732,-9.62855568,2.839196743
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*C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(CCCCC)c3ccc(N4C(=O)c5ccc(*)cc5C4=O)cc3)cc1)C2=O,66.709,7.919938395,-1152942.186,1.502998568,-8.75379513,-0.833856735
*C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(CCCCCC)c3ccc(N4C(=O)c5ccc(*)cc5C4=O)cc3)cc1)C2=O,68.578,7.882758519,-1177624.619,2.757826761,-8.757560977,-0.874802458
*C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(*)cc5C4=O)cc3)C(C)C)cc1)C2=O,62.996,7.936430077,-1103576.835,4.779282156,-8.719246802,-0.782816725
*C(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cc3ccc(Cc4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)cc3)c1)C2=O,68.763,7.856243172,-1199280.957,3.545032818,-8.682883062,-0.826639889
*C(=O)c1ccc2c(c1)C(=O)N(c1cccc(Nc3nc(N)nc(Nc4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)n3)c1)C2=O,70.357,7.698497316,-1284426.827,3.578341376,-8.496161369,-0.797664053
*C(=O)c1ccc2c(c1)C(=O)N(c1cccc(Nc3ncnc(Nc4cccc(N5C(=O)c6ccc(*)cc6C5=O)c4)n3)c1)C2=O,69.849,7.599154691,-1249660.907,4.265522621,-8.451436703,-0.852282012
*C(=O)c1cccc(C(=O)N(*)c2ccccc2)c1,26.876,8.588476855,-467961.4624,2.367552955,-8.609524737,-0.021047883
*C(=O)c1cccc(C(=O)N2CCN(*)CC2)c1,23.757,9.166221656,-455603.4558,4.936587704,-9.029127561,0.137094095
*C(=O)c1cccc(C(=O)N2COCN2*)c1,20.744,9.868593751,-453445.81,2.424151176,-9.678972465,0.189621286
*C(=S)N(*)C,8.223,9.678527899,-334013.8564,4.918079703,-8.354374742,1.324153157
*C(=S)N(*)CC=C,12.04,9.582632855,-382606.3485,4.698740713,-8.397843719,1.184789136
*C(=S)N(*)CCC,12.359,9.598230968,-383380.0625,5.432432806,-8.333222314,1.265008655
*C(=S)N(*)c1ccccc1,17.06,9.010521048,-454400.4053,4.283301863,-8.490130212,0.520390835
*C(C(=O)OC)C(*)C(=O)OC(C)(C)C,17.956,12.71870516,-410310.3156,2.907972331,-10.21733187,2.501373289
*C(C)/C=C(\C)C(C)S(*)(=O)=O,16.332,11.15786421,-517072.4543,4.117165745,-9.388980223,1.768883986
*C(C)/C=C/C(C)S(*)(=O)=O,15.008,11.58665453,-492388.9358,5.22482479,-9.952033439,1.634621095
*C(C)C(*)C(=O)OC,10.087,12.89734633,-217866.3328,1.796865536,-10.20138833,2.695957996
*C(C)C(*)C(=O)OC(C)(C)C,15.328,12.57253089,-291922.6408,1.818137398,-9.919744957,2.652785934
*C(C)C(*)C(=O)OC(C)(C)CC,16.885,12.43613705,-316605.0988,1.858438454,-9.86867637,2.567460684
*C(C)C(*)C(=O)OC(C)C,13.461,12.70142159,-267239.0932,1.912341059,-10.09038393,2.611037659
*C(C)C(*)C(=O)OCC,11.75,12.89024275,-242553.47,1.539466454,-10.2835715,2.606671252
*C(C)C(*)C(=O)OCCC,13.448,12.61678253,-267235.5545,1.778357795,-10.14212556,2.47465697
*C(C)C(*)C(=O)OCCCC,15.457,12.97699194,-291918.345,1.761902447,-10.24023249,2.736759448
*C(C)C(*)O,6.387,12.89944432,-122017.9234,1.681186117,-10.14197782,2.757466499
*C(C)C(*)OC,8.244,12.79461766,-146692.3397,1.187031688,-9.749159934,3.045457727
*C(C)C(*)OC(C)(C)C,13.507,12.45113363,-220747.5413,1.076464455,-9.593155526,2.857978108
*C(C)C(*)OC(C)C,11.716,12.42655449,-196062.6317,1.272437206,-9.562402336,2.86415215
*C(C)C(*)OCC,9.992,12.70561021,-171377.1498,1.212452637,-9.67475407,3.030856143
*C(C)C(*)OCC(C)C,13.53,12.50315426,-220744.5819,1.200959327,-9.623311301,2.879842955
*C(C)C(*)OCCC,11.802,12.60390206,-196059.1047,1.184159308,-9.601173196,3.002728861
*C(C)C(*)OCCCC,13.429,12.39074571,-220741.2688,1.279205033,-9.53457708,2.856168625
*C(C)C(*)[N+](=O)[O-],7.908,11.6542896,-203190.4859,3.717251965,-10.93696128,0.717328321
*C(Cl)C(*)OCCCC,13.719,12.72005383,-484502.6663,2.076665086,-10.12805395,2.591999887
*C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,13.818,14.67802422,-1045753.817,0.359398774,-12.35903641,2.318987811
*C(F)(F)C(*)(F)C(F)(F)F,6.189,15.66671881,-448614.2993,0.199206411,-12.6312473,3.035471515
*C(F)(F)C(*)(F)Cl,,13.99370731,-525456.8796,0.127238623,-11.73050418,2.263203127
*C(F)(F)C(*)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,12.606,15.22339498,-943698.7695,2.314050043,-12.43897117,2.784423811
*C(F)(F)C(*)(F)OC(F)(F)C(F)(F)F,8.814,15.46538311,-645130.022,2.08950376,-12.61793804,2.847445073
*C(F)(F)C(*)(F)OC(F)(F)F,6.868,15.76804787,-495847.0012,0.33589779,-12.58465424,3.183393631
*C(F)(F)C(*)(F)OC(F)C(F)F,,14.77240828,-520511.7456,2.030575487,-12.23168759,2.540720687
*C(F)(F)C(*)(F)c1c(F)c(F)c(F)c(F)c1F,14.087,10.66674831,-693567.9326,2.253223622,-10.05600371,0.610744607
*C(F)(F)C(*)(F)c1ccccc1,,11.0417661,-382089.2787,1.326385417,-9.551664638,1.490101459
*C(F)(F)C(*)(OC(F)(F)F)OC(F)(F)F,9.374,15.43480021,-692371.1673,2.231378987,-12.61020889,2.824591314
*C(F)(F)C(F)(F)C(F)(F)C(*)(F)C(F)(F)F,9.95,15.28618962,-747183.7722,2.534471724,-12.5912942,2.694895422
*C(F)(F)C(F)(F)C1(F)C(*)(F)OC(F)(F)C1(F)F,,14.43842693,-818332.8976,2.903383198,-12.40405559,2.034371337
*C(F)(F)C1(*)OC(F)(C(F)(F)F)C(F)(C(F)(F)F)O1,12.317,14.74010555,-865569.0921,2.54270911,-12.1129592,2.627146347
*C(F)(F)C1(*)OC(F)(F)C(F)(C(F)(F)F)O1,10.388,14.64860233,-716283.7311,2.816420997,-11.95552284,2.69307949
*C(F)(F)C1(*)OC(F)(F)C(F)(F)O1,8.543,15.11655773,-566994.2907,0.654791909,-12.1828969,2.933660822
*C(F)(F)C1(F)C(F)(F)C(*)(F)C(F)(F)C(F)(Cl)C1(F)F,14.519,13.3163646,-1146522.693,2.371151003,-12.10748896,1.208875642
*C(F)(F)C1(F)C(F)(F)C(*)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,14.719,14.14413685,-1069667.448,2.241620485,-12.51129552,1.63284133
*C(F)(F)C1(F)C(F)(F)C(*)(F)C(F)(F)C(F)(F)C1(F)F,12.814,14.11564022,-920389.1203,2.061108391,-12.44017454,1.675465682
*C(F)(F)C1(F)C(F)(F)C(*)(F)C(F)(F)C1(F)F,10.923,13.80199107,-771099.3497,0.471798093,-12.30742308,1.494567988
*C(F)(F)C1(F)C(F)(F)C(*)(F)C1(F)F,9.112,13.52125782,-621797.6601,1.954195034,-11.91555532,1.605702502
*C(F)(F)CC(F)(F)C(*)(F)C(F)(F)F,9.723,14.75250851,-622589.5342,1.906594762,-12.07990951,2.672598999
*C(F)C(*)(F)F,4.196,15.31651822,-237015.4394,1.512454596,-12.13494226,3.181575953
*C(F)C(*)(F)OC(F)(F)F,6.757,15.59574635,-433541.5923,1.549712488,-12.49551831,3.10022804
*C(F)C(*)C(F)(F)F,5.936,15.50886425,-324015.4384,0.385819409,-12.43866141,3.07020284
*C(O)C(*)(C)C,8.158,12.8503371,-146702.1731,1.630899817,-10.07928598,2.771051118
*C(O)C(C)C1C(=O)OC(=O)C1*,13.579,12.02705534,-360179.9108,6.14654159,-10.3803445,1.646710838
*C(OC(F)(F)F)C(*)(F)F,6.751,15.47680557,-433544.7898,1.42164148,-12.40689654,3.069909032
*C([2H])([2H])C(*)(C(=O)OC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])[2H],11.764,12.77177181,-242553.9209,1.650985862,-10.18361922,2.588152587
*C([2H])([2H])C(*)(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H],10.006,12.8623828,-217868.048,1.664125073,-10.23083267,2.631550126
*C([2H])([2H])C(*)(C([2H])([2H])[2H])C([2H])([2H])[2H],7.567,14.32159096,-99480.5539,0.132035647,-11.40844889,2.913142068
*C([2H])([2H])C(*)(F)F,4.134,15.12920272,-174722.1202,2.195779316,-12.06967194,3.059530781
*C([2H])([2H])C(*)([2H])C([2H])([2H])[2H],5.76,14.62688079,-74796.53035,0.078320074,-11.58184474,3.045036054
*C([2H])([2H])C(*)([2H])C([2H])=C([2H])[2H],7.548,12.30912864,-98705.67346,0.340008171,-9.669307319,2.63982132
*C([2H])([2H])C(*)([2H])Cl,5.747,13.39605112,-338556.9894,2.280720502,-10.78882982,2.607221306
*C([2H])([2H])C(*)([2H])c1c([2H])c([2H])c([2H])c([2H])c1[2H],,11.04368169,-195184.0611,0.309111531,-9.044039383,1.999642307
*C(c1ccccc1)C(*)(C#N)C#N,,11.01246767,-311014.0799,4.583060871,-9.783832453,1.228635219
*C(c1ccccc1)C(*)(C#N)C(=O)OCC,,11.03174092,-420856.4551,3.120768842,-9.3663665,1.665374418
*C(c1ccccc1)C(*)[N+](=O)[O-],16.04,10.23511914,-323576.9295,4.080288514,-9.592754229,0.642364916
*C(c1ccoc1)C(*)[N+](=O)[O-],12.594,9.717569496,-322179.2483,3.899206958,-9.023441964,0.694127532
*C*,,16.778662,-25433.21686,0.003467741,-13.49543158,3.283230419
*C/C(C)=C/C(C)S(*)(=O)=O,14.817,11.25159614,-492391.7448,4.75421623,-9.549844635,1.701751507
*C/C=C(\C)C(C)S(*)(=O)=O,14.608,11.55386194,-492391.2579,4.948145391,-9.604753929,1.949108007
*C/C=C(\C)CS(*)(=O)=O,12.947,11.09439578,-467704.4895,4.138420975,-9.437726211,1.656669568
*C/C=C(\C)C[Si](*)(C)C,16.463,11.14517244,-355220.3776,0.550110837,-8.588733659,2.556438777
*C/C=C/C(C)S(*)(=O)=O,13.073,11.49621126,-467704.8924,4.464272648,-9.804128221,1.692083041
*C/C=C/C(CC)S(*)(=O)=O,14.454,11.79741854,-492387.0889,4.643326129,-9.956889416,1.840529122
*C/C=C/CS(*)(=O)=O,11.271,11.44274191,-443019.259,4.935994874,-9.939814587,1.50292732
*C/C=C/C[Si](*)(C)C,14.956,11.55310819,-330535.7947,0.525671811,-8.825149097,2.727959094
*C/C=C/C[Si](*)(C)c1ccccc1,23.031,10.31154492,-450920.7153,0.519058653,-8.754696961,1.556847961
*C/C=C/C[Si](*)(C=C)C=C,18.401,10.66790949,-378348.8373,0.534577493,-8.79824652,1.869662969
*C1(C)CC(*)(C)C(=O)N(C)C1=O,15.431,11.5018261,-325178.2613,2.71249236,-9.952677291,1.549148814
*C1(F)OC(C(F)(F)F)(C(F)(F)Cl)OC1(*)F,12.138,13.92068606,-942417.1461,1.917876021,-11.8080132,2.112672864
*C12CC3CC(C1)CC(*)(C3)C2,15.519,12.64137996,-245324.6578,0.025549623,-10.08510541,2.556274558
*C1=CC2=CC(*)=NC2=N1,11.312,7.689973594,-213752.2432,4.056345418,-9.013789381,-1.323815787
*C1=CC2=NC(*)=CC2=N1,11.218,7.561236721,-213746.5948,0.011761526,-8.947147732,-1.385911011
*C1=CS/C(=C2\SC=C(c3ccc(*)cc3)S2)S1,34.032,7.719681783,-1289717.183,1.128857544,-6.895177547,0.824504236
*C1=NC2=CC(*)C=CC2=C1,14.931,8.522979399,-228393.257,2.836008526,-8.510050211,0.012929188
*C1C(*)C2CC1C1C=CCC12,15.567,11.79984621,-244539.6705,0.151238118,-9.066098731,2.733747483
*C1C(*)C2CC1C1CCCC21,15.639,12.93908811,-245305.292,0.131054815,-10.24116163,2.697926482
*C1C(=O)N(C(C)(C)C)C(=O)C1*,15.364,11.60480839,-325178.0813,1.261917244,-9.779105029,1.825703357
*C1C(=O)N(C(C)CC)C(=O)C1*,15.467,11.75501633,-325180.7306,1.376463607,-9.92404379,1.830972537
*C1C(=O)N(C2CCCCC2)C(=O)C1*,,11.74306305,-373789.7283,1.273165572,-9.899508864,1.843554183
*C1C(=O)N(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)C1*,,8.811312419,-695780.6151,6.700204134,-8.421856945,0.389455474
*C1C(=O)N(Nc2ccccc2)C(=O)C1*,19.747,10.18380933,-406247.718,2.59337939,-8.54700247,1.636806856
*C1C(=O)N(c2ccc(C)cc2)C(=O)C1*,,10.49751645,-396199.4126,1.100086887,-8.904020769,1.593495677
*C1C(=O)N(c2cccc(C(=O)O)c2)C(=O)C1*,21.353,10.02905914,-489915.4389,3.523194948,-9.442352005,0.586707139
*C1C(=O)N(c2ccccc2)C(=O)C1*,,10.69203364,-371514.5182,1.556576003,-9.18602812,1.506005516
*C1C(=O)N(c2ccccc2C(=O)OC)C(=O)C1*,,10.19683805,-514586.2449,2.718352777,-9.51118959,0.685648461
*C1C(=O)N(c2ccccc2C)C(=O)C1*,20.065,10.85057382,-396200.2885,1.574460015,-9.228044327,1.622529493
*C1C(=O)N(c2ccccc2OC)C(=O)C1*,20.87,10.36935684,-443414.2397,1.527671294,-8.737621069,1.63173577
*C1C(=O)OC(=O)C1*,,12.29396655,-238911.0581,4.487349712,-10.69573877,1.598227781
*C1C(=O)OC(=O)C1C(C)(C)C(*)O,15.242,11.89347105,-384869.147,3.948694032,-10.39825581,1.495215241
*C1C2C/C(=C\C)C(C2)C1*,14.994,11.4594115,-220610.3617,0.317526032,-8.723004864,2.736406637
*C1C2CC(C)C(C2)C1*,12.992,13.2307638,-196696.9802,0.052950977,-10.42618261,2.804581189
*C1C2CCC(C2)C1*,,13.19152291,-172012.9197,0.094831123,-10.45356581,2.7379571
*C1C2CCC(C2)C1S(*)(=O)=O,14.655,12.78299035,-516327.6038,5.377654032,-10.64618269,2.136807662
*C1C=C(C(*)(C)C)C2CC=CCC12,19.925,11.58985829,-293896.9057,0.16984339,-8.822713677,2.767144608
*C1C=C(C)C(*)C1,10.299,11.73839781,-147320.6919,0.255011092,-8.791077674,2.947320133
*C1C=C(C)C(*)S1,11.253,10.96347955,-372543.9021,2.179992117,-8.418774959,2.54470459
*C1C=C(CCCCCC)C(*)S1,20.077,10.81261384,-495957.2092,2.197638323,-8.408479463,2.404134373
*C1C=CC(*)C1,,12.07301754,-122634.2121,0.172861158,-9.110067343,2.962950194
*C1C=CC(*)CC1,10.18,11.88751437,-147321.8305,0.2745205,-9.142823687,2.74469068
*C1C=CC(*)N1,7.904,11.23884825,-132695.6243,1.234704929,-8.368504043,2.870344209
*C1C=CC(*)S1,9.388,11.02483317,-347857.5212,1.921063189,-8.486110808,2.538722364
*C1C=CC(=N)C(N2CCN(*)CC2)=C1,20.455,9.03275403,-348012.904,4.087698889,-8.16040122,0.87235281
*C1C=CC(C(*)(C)C)=C1,13.797,10.25542783,-195918.9696,0.242263948,-8.389501228,1.865926606
*C1C=CC(S(*)(=O)=O)C1,11.939,11.37514418,-466949.0671,4.589391077,-9.773490491,1.601653686
*C1C=CC(S(*)(=O)=O)CC1,13.822,11.52966448,-491635.6682,5.044989617,-9.874839779,1.654824699
*C1CC(*)(C#N)C1,8.897,13.64873808,-156623.2103,4.160157066,-11.27485457,2.373883515
*C1CC(*)OC(O)O1,8.77,13.04301688,-240397.5154,2.884335768,-10.14735185,2.895665029
*C1CC(C)(C)OC1*,10.947,12.22691116,-195311.1891,1.59954265,-9.414379318,2.812531838
*C1CC2C3CC4C(C3*)C24C1,15.252,12.32626463,-244528.0142,0.111120795,-9.42714542,2.899119209
*C1CC2C3CCC(C3)C2C1*,,12.93860458,-245306.875,0.102073912,-10.25297276,2.685631824
*C1CC2CC1C(*)C2CCCC,,13.0420669,-270744.6927,0.056064415,-10.24280447,2.799262429
*C1CC2CC1C(*)C2CCCCCC,,12.97195685,-320108.7397,0.100462745,-10.27173192,2.70022493
*C1CC2CC1C(*)C2CCCCCCCCCC,,13.01775868,-418838.46,0.051462297,-10.28948747,2.728271208
*C1CCC(*)C1,,13.9838069,-123404.16,0.022571943,-11.14344303,2.840363871
*C1CCC1*,,13.97616474,-98701.99345,0.01060981,-10.94178472,3.034380025
*C1CCC2C(*)CCC12,13.139,13.65720367,-196691.9971,0.01907443,-10.69588386,2.96131981
*C1CCCC(S(*)(=O)=O)C1,13.593,12.68202442,-492407.8698,5.154653114,-10.57205398,2.109970441
*C1CCCCC1*,10.233,13.61892449,-148093.3009,0.015765805,-10.65525164,2.96367285
*C1CCCCC1S(*)(=O)=O,,12.90280159,-492409.3613,5.210990405,-10.61075168,2.292049915
*C1CCOC1(*)C,9.243,12.29927539,-170624.7057,1.67370122,-9.413066953,2.886208442
*C1CCOC1*,7.403,12.5232137,-145937.4593,1.603960961,-9.685588279,2.837625417
*C1CCc2ccccc2C1*,16.546,10.76711182,-243799.7788,0.653100898,-8.805233118,1.961878698
*C1Cc2ccccc2C1*,,10.68956927,-219113.2948,0.568294594,-8.772381155,1.917188111
*C1Nc2ccc(C)cc2C1*,16.539,9.606097275,-253864.274,1.347928607,-7.586698806,2.019398469
*C1OC(C(F)(F)F)(C(F)(F)F)OC1(*)F,10.239,14.05906566,-653984.1356,3.423720433,-11.34671451,2.712351152
*C1OCCCC1C1C(=O)OC(=O)C1*,16.349,11.28730206,-408786.0304,3.963897413,-9.887323607,1.399978457
*C1OCOC(C(*)(F)F)C1(F)F,9.987,13.34728281,-467054.6413,2.049030353,-10.45434144,2.892941364
*C1Oc2ccccc2C1*,13.688,10.12719851,-241648.4648,1.627437816,-8.269054089,1.858144417
*C1c2cccc3cccc(c23)C1*,20.158,8.96189572,-290895.534,0.875661603,-7.907339568,1.054556152
*CC#CC#CCOC(=O)c1cccc(C(=O)O*)c1,27.377,9.489592504,-527601.5924,1.95034812,-9.183646581,0.305945923
*CC#CC#CCOc1ccc(C(C)(C)c2ccc(O*)cc2)cc1,,9.797381852,-604375.9206,0.980272154,-8.177508768,1.619873084
*CC(*)(C#N)C(=O)OC,,12.8849885,-251098.7812,5.335814813,-10.93473255,1.950255951
*CC(*)(C#N)C(=O)OC(C)C,13.785,12.82122147,-300471.0804,5.587697582,-10.79069462,2.030526851
*CC(*)(C#N)C(=O)OCC,,12.74063753,-275785.8133,3.471651495,-10.83492488,1.905712655
*CC(*)(C#N)C(=O)OCC(C)C,15.642,12.8179696,-325151.5825,5.745122195,-10.84058604,1.977383563
*CC(*)(C#N)C(=O)OCCCC,,12.78558566,-325150.6803,3.143465656,-10.81795696,1.967628695
*CC(*)(C#N)C(=O)OCCCCCC,,12.81672733,-374514.5973,5.815835694,-10.8031788,2.013548526
*CC(*)(C(=O)OC)c1ccccc1,,10.8789678,-338254.2941,1.724521114,-9.177933027,1.701034773
*CC(*)(C)C,,14.32140157,-99480.5544,0.132210095,-11.40827464,2.913126938
*CC(*)(C)C#N,,13.94409548,-132716.2381,3.962053221,-11.59002908,2.354066394
*CC(*)(C)C(=O)N1CCCC1=O,15.469,11.40305938,-325174.8543,2.766817236,-9.915563115,1.487496269
*CC(*)(C)C(=O)NC(C)C,14.31,11.92233041,-254769.0354,3.396796733,-9.410172428,2.512157978
*CC(*)(C)C(=O)NC1CC1,13.685,11.83104453,-253985.876,3.34880921,-9.303725455,2.52731908
*CC(*)(C)C(=O)NCC,12.491,11.90781698,-230083.7787,3.41791116,-9.443489951,2.464327026
*CC(*)(C)C(=O)NCCC,14.318,11.92109637,-254766.6802,3.396253668,-9.42665075,2.494445621
*CC(*)(C)C(=O)O,8.239,12.8876674,-193195.6206,1.536015799,-10.36323732,2.524430086
*CC(*)(C)C(=O)OC,,12.91106191,-217867.4756,1.805561752,-10.13021282,2.780849084
*CC(*)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,,12.85806484,-852654.1566,2.935290308,-11.03238097,1.825683869
*CC(*)(C)C(=O)OC(C(F)(F)F)C(F)(F)F,,13.04540915,-641068.7717,2.412424758,-11.16578192,1.879627226
*CC(*)(C)C(=O)OC(C)(C)C,,12.54085793,-291924.4855,1.754935607,-9.949980421,2.590877505
*CC(*)(C)C(=O)OC(C)C,13.544,12.81221537,-267240.179,1.721811865,-10.12534125,2.68687412
*CC(*)(C)C(=O)OC(C)C(C)(C)C,,12.63592659,-341291.0549,1.778351227,-10.14401559,2.491911002
*CC(*)(C)C(=O)OC(C)C(F)(F)F,,12.95088349,-454158.1807,2.189092729,-10.63925517,2.311628325
*CC(*)(C)C(=O)OC(C)CC,,12.75166035,-291922.8237,1.892545849,-10.03060838,2.721051973
*CC(*)(C)C(=O)OC(C)OC(C)C,17.73,12.66069463,-363829.518,0.819127966,-10.06720695,2.593487683
*CC(*)(C)C(=O)OC(C)OCC,16.023,12.51812023,-339143.5585,0.89635498,-10.01905178,2.499068458
*CC(*)(C)C(=O)OC(C)OCCCl,17.767,12.61491564,-627585.2348,2.588885968,-10.27466797,2.340247673
*CC(*)(C)C(=O)OC(C)Oc1ccc(OC)cc1,,9.827383232,-506749.0249,1.887015724,-8.031594282,1.795788949
*CC(*)(C)C(=O)OC(CC)OCC,17.696,12.48066818,-363826.9604,0.958930717,-10.00442988,2.4762383
*CC(*)(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)Cl,,12.77525775,-929490.3089,2.751528729,-11.12429882,1.650958928
*CC(*)(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F,,12.80510052,-703361.9498,3.061530224,-11.16208642,1.643014099
*CC(*)(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,12.69579598,-1449782.19,2.968664536,-11.06041513,1.635380855
*CC(*)(C)C(=O)OC(OCC)C(F)(F)F,16.192,12.78613017,-526057.4476,1.773579809,-10.66623464,2.119895527
*CC(*)(C)C(=O)OC1(C)CCOC(=O)C1,18.561,12.52522766,-434237.6414,4.757905428,-10.14578748,2.379440179
*CC(*)(C)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2,,12.24817149,-487142.3117,1.70441474,-9.719716721,2.528454771
*CC(*)(C)C(=O)OC12CC3CC(CC(C3)C1)C2,,12.14061294,-437769.5375,1.824246846,-9.651825585,2.488787357
*CC(*)(C)C(=O)OC1CC(C)CC(C)(C)C1,,12.72977127,-414584.2014,1.860874222,-10.07379934,2.655971931
*CC(*)(C)C(=O)OC1CC2CCC1(C)C2(C)C,,12.58608752,-438509.0669,1.833572014,-9.994263965,2.591823556
*CC(*)(C)C(=O)OC1CCC(C(C)(C)C)CC1,,12.63719715,-439264.997,1.685043183,-10.05125953,2.58593762
*CC(*)(C)C(=O)OC1CCC(C)CC1,,12.58404084,-365220.5307,1.864022243,-10.09049614,2.493544703
*CC(*)(C)C(=O)OC1CCC(Cl)CC1,20.233,12.62473006,-628983.2091,2.96988533,-10.29970076,2.325029301
*CC(*)(C)C(=O)OC1CCC1,14.756,12.70134094,-291146.1387,1.702675352,-10.12294133,2.578399609
*CC(*)(C)C(=O)OC1CCCC(C)C1,,12.66559239,-365215.557,1.742785074,-10.0615795,2.604012889
*CC(*)(C)C(=O)OC1CCCC1,16.251,12.60786224,-315847.9969,1.775891054,-10.1008528,2.507009434
*CC(*)(C)C(=O)OC1CCCCC1,,12.59940648,-340531.523,1.848118148,-10.05697709,2.542429388
*CC(*)(C)C(=O)OC1CCCCC1C,,12.66675419,-365219.9453,1.858396845,-9.984284012,2.682470176
*CC(*)(C)C(=O)OC1CCCCC1Cl,19.868,12.75379538,-628976.2538,3.097150505,-10.32387509,2.429920291
*CC(*)(C)C(=O)OC1CCOCC1,16.822,12.12729967,-363062.2526,1.659317219,-9.531526289,2.59577338
*CC(*)(C)C(=O)OCC,,12.86068985,-242554.0145,1.672058147,-10.18736794,2.673321907
*CC(*)(C)C(=O)OCC#C,13.084,12.69775456,-265675.2938,1.444846258,-10.24416686,2.453587702
*CC(*)(C)C(=O)OCC#N,11.97,12.86991717,-275782.5671,4.342164503,-10.84459681,2.025320365
*CC(*)(C)C(=O)OCC(=O)Nc1cc(C)on1,21.463,11.10851557,-502205.0917,1.661034302,-9.417812095,1.690703479
*CC(*)(C)C(=O)OCC(=O)c1ccccc1,22.046,10.11728714,-434094.6395,2.907854212,-9.781040313,0.336246832
*CC(*)(C)C(=O)OCC(C)(C)C,,12.69594069,-316605.7517,1.870233204,-10.17950151,2.516439177
*CC(*)(C)C(=O)OCC(C)(C)C1OCC(C)(C)CO1,,12.61378189,-533712.6667,2.361600238,-9.959369078,2.654412808
*CC(*)(C)C(=O)OCC(C)C,15.274,12.79948588,-291921.0911,1.544441696,-10.18080839,2.618677493
*CC(*)(C)C(=O)OCC(C)O,14.238,12.68318484,-314460.3871,2.19430332,-10.18134053,2.501844309
*CC(*)(C)C(=O)OCC(CC)CCCC,,12.70293562,-390650.8032,1.945507916,-10.15643731,2.546498315
*CC(*)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,,12.49133651,-1412152.406,2.008945414,-10.662488,1.828848511
*CC(*)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,12.98013019,-1325179.387,2.345237242,-10.76602299,2.214107197
*CC(*)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,,12.95115575,-815015.1378,3.194660805,-10.86170815,2.0894476
*CC(*)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F,15.924,12.95805715,-728040.15,1.825797163,-10.77069466,2.18736249
*CC(*)(C)C(=O)OCC(F)(F)C(F)(F)F,13.886,12.96868285,-578756.186,2.521043959,-10.79170412,2.176978725
*CC(*)(C)C(=O)OCC(F)(F)C(F)F,13.816,12.94346863,-516445.3478,1.591983131,-10.51885903,2.424609602
*CC(*)(C)C(=O)OCC(F)(F)F,11.985,12.9540826,-429470.4163,2.477134072,-10.76452588,2.189556719
*CC(*)(C)C(=O)OCC(O)CO,14.903,12.55585079,-361683.1701,0.87681299,-10.19877401,2.357076782
*CC(*)(C)C(=O)OCC1(C)COC(C)(C)OC1,,12.09412219,-484343.1355,1.752419874,-9.608738776,2.485383412
*CC(*)(C)C(=O)OCC1(C)COCOC1,,12.49905968,-434969.0198,2.84891615,-9.943477739,2.555581944
*CC(*)(C)C(=O)OCC1CCC1,16.392,12.79499592,-315826.5974,1.7700477,-10.07146253,2.723533385
*CC(*)(C)C(=O)OCC1CCCO1,,12.10909509,-363064.0393,3.083899838,-9.579325445,2.529769642
*CC(*)(C)C(=O)OCC1CO1,,12.77146508,-313675.5428,3.152285828,-10.26230678,2.509158304
*CC(*)(C)C(=O)OCC=C,13.421,12.10085914,-266460.7426,1.617692272,-9.904679934,2.196179207
*CC(*)(C)C(=O)OCCC,13.491,12.73214335,-267236.7921,1.601346761,-10.1745583,2.557585048
*CC(*)(C)C(=O)OCCC#N,,12.76532118,-300470.5232,3.244295405,-10.56465835,2.20066283
*CC(*)(C)C(=O)OCCC(C)(C)C,,12.75311013,-341286.9608,1.558265216,-10.16256632,2.590543808
*CC(*)(C)C(=O)OCCC(C)CC(C)(C)C,,12.77267651,-415333.0113,1.483840406,-10.16976868,2.60290783
*CC(*)(C)C(=O)OCCCC,,12.81436394,-291919.0115,1.7681255,-10.06895557,2.745408365
*CC(*)(C)C(=O)OCCCCC,,12.75568098,-316601.6017,1.953503038,-10.15353559,2.602145389
*CC(*)(C)C(=O)OCCCCCC,,12.74862925,-341284.4462,1.628702187,-10.16822359,2.580405664
*CC(*)(C)C(=O)OCCCCCCCC,,12.78725558,-390649.5094,1.958512391,-10.15456422,2.632691364
*CC(*)(C)C(=O)OCCCCCCCCCCCC,29.526,12.70313949,-489376.1128,1.784969894,-10.19016733,2.512972158
*CC(*)(C)C(=O)OCCCCCCCCCCCCCC,33.248,12.75809899,-538742.3532,2.027562587,-10.1490777,2.609021294
*CC(*)(C)C(=O)OCCCCCCc1ccc(/N=N/c2ccc(OC(F)(F)F)cc2)cc1,48.151,8.337796334,-958975.1061,3.482168077,-8.757057062,-0.419260728
*CC(*)(C)C(=O)OCCCCl,15.333,12.73053195,-555677.9633,3.569823791,-10.21873562,2.511796331
*CC(*)(C)C(=O)OCCCCn1c2ccccc2c2ccccc21,37.108,8.793510201,-616070.4823,1.623478792,-7.756380195,1.037130006
*CC(*)(C)C(=O)OCCCN1CCCC1=O,,11.73509421,-446447.2826,5.133321113,-9.201914212,2.533180001
*CC(*)(C)C(=O)OCCCc1ccc(/N=N/c2ccc(OC(F)(F)F)cc2)cc1,,8.361808397,-884929.7477,4.00813427,-8.791870034,-0.430061637
*CC(*)(C)C(=O)OCCCl,,12.8545381,-530994.6839,1.898839645,-10.41726569,2.437272405
*CC(*)(C)C(=O)OCCF,,12.85766868,-304849.9815,1.73015715,-10.36264941,2.495019265
*CC(*)(C)C(=O)OCCN(C)C,,11.4497283,-326660.9589,1.963138089,-8.724633999,2.725094299
*CC(*)(C)C(=O)OCCN(CC)CC,,11.0749056,-376025.3229,1.373687016,-8.471634557,2.603271043
*CC(*)(C)C(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,35.553,12.40390975,-1927568.599,5.896953738,-10.42616286,1.977746893
*CC(*)(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(OC)cc2)c(C)c1,50.886,7.639928754,-782114.5253,2.446226706,-7.323806522,0.316122232
*CC(*)(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,46.394,7.696457312,-813899.1427,8.505508546,-7.970995005,-0.274537693
*CC(*)(C)C(=O)OCCNC(C)(C)C,,11.47194809,-376036.3294,1.778182727,-8.815144383,2.656803703
*CC(*)(C)C(=O)OCCO,12.36,12.65613168,-289773.2242,1.074128846,-10.0511464,2.60498528
*CC(*)(C)C(=O)OCCOC,,12.5738498,-314446.2247,1.918171995,-10.02021714,2.553632659
*CC(*)(C)C(=O)OCCOCC,,12.57038798,-339132.3284,2.800621684,-9.895985907,2.674402076
*CC(*)(C)C(=O)OCCOCCO,16.641,12.4710933,-386353.1274,1.72490105,-9.993400407,2.477692893
*CC(*)(C)C(=O)OCCOCCOCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1,51.961,7.970002572,-899709.3082,3.576489363,-8.670744633,-0.700742061
*CC(*)(C)C(=O)OCCO[N+](=O)[O-],15.068,11.48868827,-418143.5694,4.194170586,-10.7175574,0.771130873
*CC(*)(C)C(=O)OCCOc1ccc(/N=N/c2ccc(OC)cc2)cc1,42.772,8.03582946,-720536.7341,1.923491554,-7.94700602,0.08882344
*CC(*)(C)C(=O)OCCS(=O)(=O)O[Na],16.805,8.584593319,-735637.1663,8.864582773,-9.656362656,-1.071769337
*CC(*)(C)C(=O)OCCS(=O)CC,,11.2310611,-589018.7629,2.817534629,-8.880916243,2.35014486
*CC(*)(C)C(=O)OCC[N+](=O)[O-],,11.11357274,-370945.2821,2.594677339,-10.56710234,0.546470407
*CC(*)(C)C(=O)OCCc1ccc(/N=N/c2ccccc2)cc1,,8.400021012,-601419.298,1.481757711,-8.612230931,-0.212209918
*CC(*)(C)C(=O)OCCc1ccccc1,,11.05064813,-387624.7187,1.546424607,-9.190173724,1.860474409
*CC(*)(C)C(=O)OCSC,14.836,11.19239976,-492450.3529,0.594602047,-8.896674168,2.295725589
*CC(*)(C)C(=O)OCc1c(Cl)cccc1Cl,23.889,10.49805105,-939822.5359,3.167088803,-9.560303578,0.937747468
*CC(*)(C)C(=O)OCc1c(F)cccc1F,19.975,10.81391543,-487542.0492,3.074121306,-9.610856399,1.203059026
*CC(*)(C)C(=O)OCc1cc(Cl)cc(Cl)c1,24.188,10.57917881,-939823.6811,1.587135277,-9.515392997,1.06378581
*CC(*)(C)C(=O)OCc1cc(Cl)ccc1Cl,24.172,10.29259582,-939823.7954,1.762456349,-9.349815085,0.942780733
*CC(*)(C)C(=O)OCc1ccc(Cl)c(Cl)c1,24.248,10.44730896,-939821.3682,2.636426961,-9.366225905,1.081083054
*CC(*)(C)C(=O)OCc1ccc(Cl)cc1,21.903,10.58114492,-651383.1483,2.583240394,-9.264174409,1.316970511
*CC(*)(C)C(=O)OCc1ccc(Cl)cc1Cl,24.123,10.52308445,-939824.0287,2.651379385,-9.384253164,1.138831286
*CC(*)(C)C(=O)OCc1ccc(F)cc1F,20.017,10.80963067,-487542.0154,1.466609033,-9.486562532,1.323068143
*CC(*)(C)C(=O)OCc1cccc(Cl)c1,21.585,10.60375738,-651383.4164,0.86317559,-9.321666219,1.282091158
*CC(*)(C)C(=O)OCc1cccc(Cl)c1Cl,23.373,10.45971185,-939822.9176,1.203255543,-9.409013283,1.050698568
*CC(*)(C)C(=O)OCc1cccc([N+](=O)[O-])c1,,9.807910087,-491333.7731,5.795276208,-10.02401866,-0.21610857
*CC(*)(C)C(=O)OCc1ccccc1,,11.03157415,-362939.3075,2.047487608,-9.426007861,1.605566292
*CC(*)(C)C(=O)OCc1ccccc1Cl,,10.66413407,-651381.5799,3.043173565,-9.392467903,1.271666163
*CC(*)(C)C(=O)OCc1ccco1,,11.05280217,-361543.3726,1.1233932,-8.854692928,2.198109246
*CC(*)(C)C(=O)OCc1cccs1,18.852,10.52619293,-564228.7612,1.973577055,-9.000688212,1.525504718
*CC(*)(C)C(=O)OCc1ccsc1,18.87,10.70993106,-564228.7647,1.870683297,-9.062874949,1.647056106
*CC(*)(C)C(=O)OCc1csc(*)c1,18.746,10.70456,-564228.3208,1.903338025,-9.081577387,1.622982616
*CC(*)(C)C(=O)O[Si](C)(C)C,16.759,12.57122579,-449740.0341,1.542177283,-10.17039841,2.400827378
*CC(*)(C)C(=O)Oc1c(C)cccc1C,21.573,11.0673613,-387628.1631,1.654236423,-9.048695441,2.018665861
*CC(*)(C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,10.09187165,-1780449.245,2.642396112,-9.653569769,0.438301878
*CC(*)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F,18.32,11.02080298,-649733.8789,2.893076122,-9.8322716,1.188531382
*CC(*)(C)C(=O)Oc1cc(C)cc(C)c1,21.932,10.90322939,-387625.4002,1.385789977,-9.016920937,1.886308456
*CC(*)(C)C(=O)Oc1cc(C)ccc1C,21.794,10.7168906,-387626.8591,1.4759227,-8.838912482,1.877978115
*CC(*)(C)C(=O)Oc1ccc(/N=N/c2ccc(C#N)cc2)cc1,,8.158934914,-609969.3967,6.178453793,-9.003782375,-0.844847461
*CC(*)(C)C(=O)Oc1ccc(C#N)cc1,,10.19403472,-396175.3948,5.575848666,-9.652334463,0.541700259
*CC(*)(C)C(=O)Oc1ccc(C(=O)O)cc1,21.258,10.18245021,-456656.9993,2.521517111,-9.523984332,0.658465878
*CC(*)(C)C(=O)Oc1ccc(C(=O)OC)cc1,23.197,10.20878605,-481329.4292,2.7829023,-9.433004678,0.775781372
*CC(*)(C)C(=O)Oc1ccc(C(C)(C)C)cc1,,10.49255538,-436988.6915,1.711494019,-8.75346738,1.739087999
*CC(*)(C)C(=O)Oc1ccc(C(C)=O)c(O)c1,23.304,9.654841606,-481323.3892,4.561186728,-8.99546114,0.659380465
*CC(*)(C)C(=O)Oc1ccc(C)cc1,,10.76909283,-362940.1582,1.40805707,-8.980824161,1.788268667
*CC(*)(C)C(=O)Oc1ccc(C)cc1C,,10.74066945,-387626.6697,1.279378175,-8.859806706,1.880862749
*CC(*)(C)C(=O)Oc1ccc(CC#N)cc1,,10.75445223,-420857.5613,3.9473603,-9.420556721,1.33389551
*CC(*)(C)C(=O)Oc1ccc([N+](=O)[O-])c(C)c1,22.752,9.716692438,-491332.5964,5.1295857,-9.796659304,-0.079966866
*CC(*)(C)C(=O)Oc1ccc([N+](=O)[O-])cc1,,9.743814252,-466649.1652,5.575669997,-10.00307935,-0.259265099
*CC(*)(C)C(=O)Oc1ccc2ccccc2c1,,9.136990508,-434722.9939,1.432105078,-8.361663668,0.77532684
*CC(*)(C)C(=O)Oc1cccc(C)c1,,10.90681787,-362939.8988,1.439323539,-9.110841919,1.795975949
*CC(*)(C)C(=O)Oc1cccc(C)c1C,21.642,10.95196249,-387626.6717,1.429128987,-9.006876644,1.945085846
*CC(*)(C)C(=O)Oc1cccc2cccnc12,24.396,9.138188642,-444792.1729,2.054466192,-8.766520989,0.371667653
*CC(*)(C)C(=O)Oc1ccccc1,,11.07152878,-338255.5407,1.459893939,-9.270476266,1.801052517
*CC(*)(C)C(=O)Oc1ccccc1C,,11.00613058,-362941.9789,1.439253877,-9.116001152,1.890129425
*CC(*)(C)C(=O)Oc1ccccc1[N+](=O)[O-],20.52,9.803984004,-466645.6977,3.750684725,-10.03771832,-0.233734315
*CC(*)(C)C(C)=O,,11.45048317,-170633.0814,2.838122102,-9.381467525,2.069015644
*CC(*)(C)C(N)=O,,11.91374621,-180719.8177,3.661913734,-9.468975528,2.444770682
*CC(*)(C)CC,,14.14180679,-124162.7563,0.096000995,-11.1757471,2.966059688
*CC(*)(C)CCC,,13.86204893,-148845.2561,0.091221404,-10.96849166,2.893557275
*CC(*)(C)OC,8.23,12.66601144,-146694.54,1.26237191,-9.68105499,2.984956453
*CC(*)(C)c1ccc(C#N)cc1,18.175,10.19907882,-277788.1186,5.127865218,-9.51433952,0.684739296
*CC(*)(C)c1ccc(C(C)C)cc1,,10.7056818,-293918.5218,0.026247805,-8.743702195,1.961979604
*CC(*)(C)c1ccc(C(O)C(F)(F)F)cc1,20.036,10.79643165,-503377.6417,3.366693293,-9.39346414,1.402967513
*CC(*)(C)c1ccc(C)cc1,,10.74974434,-244552.2177,0.079825837,-8.732184864,2.017559478
*CC(*)(C)c1ccc(F)cc1,,10.64158802,-282168.9263,1.874362811,-8.991962917,1.649625102
*CC(*)(C)c1ccc2ccccc2c1,23.026,9.024376324,-316334.7154,0.389820523,-8.151389135,0.872987189
*CC(*)(C)c1ccc2ccccc2n1,22.233,9.221802057,-326407.268,1.716181424,-8.707870553,0.513931504
*CC(*)(C)c1ccccc1,,11.02431452,-219867.518,0.277471058,-9.04328243,1.981032094
*CC(*)(C)c1ncncn1,13.064,10.99963076,-250083.6755,0.737556928,-10.18788981,0.811740951
*CC(*)(CC(=O)O)C(=O)O,10.754,12.73195768,-311593.0079,2.573695664,-10.50456339,2.227394288
*CC(*)(CC(=O)OC)C(=O)O,12.564,12.83564473,-336266.4564,2.296181285,-10.47556255,2.360082179
*CC(*)(CC(=O)OC)C(=O)OC,,12.85201837,-360939.3517,0.412204046,-10.31472247,2.537295908
*CC(*)(CC(=O)OC1CCCC1)C(=O)O,18.818,12.62892059,-434245.932,3.324035672,-10.22688242,2.402038168
*CC(*)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1,,12.47762543,-606276.6838,3.412615086,-9.983786103,2.493839326
*CC(*)(CC(=O)OCC)C(=O)O,14.406,12.82205072,-360952.0987,2.47738883,-10.43221028,2.389840438
*CC(*)(CC(=O)OCC)C(=O)OCC,,12.54156952,-410309.7967,3.013077423,-10.12891299,2.412656538
*CC(*)(CC(=O)OCC1CCCCC1)C(=O)OCC1CCCCC1,33.927,12.53566215,-655628.4584,1.148342462,-10.05591087,2.479751281
*CC(*)(CC(=O)OCCC)C(=O)OCCC,,12.36666444,-459674.1659,0.348884445,-9.9957988,2.370865639
*CC(*)(CC(=O)OCCCC)C(=O)OCCCC,,12.5590696,-509040.4624,3.251505568,-10.16270885,2.396360741
*CC(*)(CC(=O)OCCCCC)C(=O)OCCCCC,,12.71091699,-558404.8841,3.583980737,-10.18931463,2.521602359
*CC(*)(CC(=O)OCCCc1ccccc1)C(=O)OCCCc1ccccc1,41.552,10.99509216,-749812.6489,0.643054008,-9.098427812,1.89666435
*CC(*)(CC(=O)OCCCl)C(=O)OCCCl,21.295,12.54595713,-987191.3539,1.53739295,-10.48293825,2.063018885
*CC(*)(CC(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1,37.886,11.05430067,-700452.9196,1.205906439,-9.1764799,1.877820773
*CC(*)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,,10.97045686,-651082.2496,0.208183563,-9.403927001,1.566529859
*CC(*)(CC(=O)Oc1ccc(C)cc1)C(=O)Oc1ccc(C)cc1,,10.7728266,-651083.2763,0.293079785,-9.035114288,1.737712312
*CC(*)(CC(=O)Oc1cccc(C)c1)C(=O)Oc1cccc(C)c1,,10.71601034,-651084.6368,2.160142851,-9.024088587,1.691921751
*CC(*)(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1,,11.06047019,-601712.815,2.513506859,-9.367642395,1.692827797
*CC(*)(CC)C(=O)OCC,,12.87203707,-267236.206,1.627089659,-10.14479118,2.727245889
*CC(*)(CCC)C(=O)OC,13.509,12.93662938,-267231.2422,1.755777259,-10.16109448,2.775534901
*CC(*)(CCCCC)C(=O)OC,17.145,12.75543778,-316597.3591,1.850123564,-10.03515507,2.720282707
*CC(*)(CF)C(=O)OC,,12.96209702,-280166.437,2.411453704,-10.55422359,2.407873423
*CC(*)(CF)C(=O)OCC,,12.75267887,-304851.842,1.830905685,-10.33908682,2.413592052
*CC(*)(CO)C(=O)OCC,12.283,12.62327271,-289776.196,1.578184759,-10.11714002,2.506132697
*CC(*)(Cl)C#N,7.814,12.90613458,-396470.0207,3.542826908,-11.54944977,1.356684806
*CC(*)(Cl)C(=O)OC,10.151,12.11801303,-481624.2808,2.282409718,-10.47624379,1.641769233
*CC(*)(Cl)C(=O)OC(C)C,,11.9799415,-530997.2655,2.198148295,-10.42582698,1.554114519
*CC(*)(Cl)C(=O)OC(C)CC,,11.98115699,-555679.673,2.164588893,-10.42291199,1.558244998
*CC(*)(Cl)C(=O)OC1CCCCC1,,11.93124617,-604294.2463,2.452610615,-10.34206335,1.589182817
*CC(*)(Cl)C(=O)OCC,,12.06072189,-506310.4092,2.19829991,-10.43291225,1.627809637
*CC(*)(Cl)C(=O)OCCC,,12.0110167,-530993.5691,2.28194057,-10.45813719,1.552879506
*CC(*)(Cl)C(=O)OCCCC,,12.00644722,-555676.4453,2.123873258,-10.44898751,1.557459712
*CC(*)(Cl)Cl,7.658,13.02122312,-626997.1475,2.291066342,-11.07586406,1.945359059
*CC(*)(F)C#N,5.993,14.30125283,-170327.4333,3.532772043,-12.11500869,2.186244139
*CC(*)(F)C(=O)OC,8.329,12.87160057,-255481.4211,0.75854634,-10.52097885,2.350621712
*CC(*)(F)C(=O)OC(C(F)(F)F)C(F)(F)F,12.309,12.96065591,-678680.1777,2.336641743,-11.4096349,1.551021013
*CC(*)(F)C(=O)OCC,10.077,12.79757263,-280167.2974,0.80259418,-10.45695228,2.340620349
*CC(*)(F)C(=O)OCC(Cl)(Cl)Cl,15.765,12.09098719,-1145481.127,1.941075907,-10.98947004,1.101517146
*CC(*)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,15.983,12.82023514,-914938.0008,2.095150097,-11.10351661,1.716718522
*CC(*)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,16.041,12.98259717,-852628.3215,1.548274273,-11.05122021,1.931376953
*CC(*)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F,14.155,12.92243239,-765653.3846,2.353092214,-11.06169654,1.860735855
*CC(*)(F)C(=O)OCC(F)(F)C(F)(F)F,12.243,12.97827873,-616368.4922,3.234476429,-11.0757563,1.902522435
*CC(*)(F)C(=O)OCC(F)(F)C(F)F,12.127,12.96761601,-554059.2255,2.981100744,-10.92942326,2.03819275
*CC(*)(F)C(=O)OCC(F)(F)F,10.323,12.91467928,-467082.8541,2.148299357,-11.01962494,1.895054337
*CC(*)(F)C(=O)OCCC,11.884,12.83290068,-304850.3185,0.931444197,-10.44238029,2.390520388
*CC(*)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,17.76,12.86155875,-939625.9791,1.968246789,-10.86751115,1.994047601
*CC(*)(F)C(C)=O,7.716,11.46475281,-208247.2928,3.930179589,-9.775569334,1.689183479
*CC(*)(F)C(F)(F)F,5.989,15.40637678,-324015.9329,2.313537088,-12.49055,2.915826784
*CC(*)(F)Cl,5.883,13.7848292,-400857.7966,2.38033921,-11.17574261,2.609086598
*CC(*)(F)F,4.134,15.12828851,-174722.1118,2.194838815,-12.06996248,3.058326037
*CC(*)(OC(C)=O)c1ccc(OC(=O)CCC)cc1,,10.83651411,-530698.0815,1.131385496,-9.152149636,1.684364479
*CC(*)(OC(C)=O)c1ccc(OC(=O)OC)cc1,,10.89454535,-528556.9879,2.084875511,-9.257924292,1.63662106
*CC(*)(OC(C)=O)c1ccc(OC(C)=O)cc1,22.804,10.89014705,-481331.2503,2.30288097,-9.23474772,1.655399335
*CC(*)/C=C/C,9.245,12.24675995,-123390.6844,0.086266626,-9.163255653,3.083504294
*CC(*)=C,5.708,12.48768845,-74023.30625,0.368154,-9.666864204,2.820824243
*CC(*)C,,14.62659099,-74796.5323,0.087084053,-11.5813036,3.045287391
*CC(*)C#N,,14.03332706,-108032.6877,3.942243482,-11.68572147,2.34760559
*CC(*)C(=O)C(C)(C)C,12.833,11.43365018,-220001.334,2.585136867,-9.35319251,2.080457669
*CC(*)C(=O)C(C)C,,11.49965464,-195317.4684,2.58453825,-9.418390454,2.081264183
*CC(*)C(=O)C1CCCCC1,,11.4764636,-268609.6784,2.565289033,-9.371260529,2.105203076
*CC(*)C(=O)CC,9.364,11.62488749,-170634.4143,2.615446224,-9.537260693,2.087626797
*CC(*)C(=O)N(C(C)C)C(C)C,,11.50160691,-304123.2433,3.63154755,-9.008805405,2.492801506
*CC(*)C(=O)N(C)C,,11.70509276,-205391.2379,3.607804325,-9.104150987,2.600941774
*CC(*)C(=O)N(C)CC,12.416,11.67849769,-230075.9215,3.53605425,-9.068807549,2.609690138
*CC(*)C(=O)N(C)CC=C,14.277,11.60242232,-253985.1016,3.455499903,-9.153856299,2.448566016
*CC(*)C(=O)N(C)c1ccccc1,,10.39285921,-325778.5367,3.426244179,-8.560943302,1.831915905
*CC(*)C(=O)N(CC)CC,14.189,11.64058758,-254760.1468,3.603636691,-9.051907882,2.588679697
*CC(*)C(=O)N(CC=C)CC=C,17.848,11.25870355,-302577.0873,3.485805701,-9.131809304,2.126894251
*CC(*)C(=O)N(CC=C)c1c(C)cccc1C,,10.63080345,-423747.3569,3.248341386,-9.076168317,1.554635136
*CC(*)C(=O)N(CCC)CCC,17.806,11.45749097,-304124.7709,3.630784496,-8.995916896,2.461574076
*CC(*)C(=O)N(CCCC)CCCC,,11.53217886,-353491.7665,3.601676869,-8.966900035,2.56527883
*CC(*)C(=O)N(O)c1ccc(C)cc1,,9.933163074,-372978.1513,3.815041817,-8.508990704,1.42417237
*CC(*)C(=O)N(O)c1ccc(Cl)cc1,20.275,10.05400126,-636735.3451,4.107656727,-8.695080022,1.358921237
*CC(*)C(=O)N(O)c1cccc(C)c1,,10.22981859,-372976.5956,2.894288422,-8.542029322,1.687789273
*CC(*)C(=O)N(O)c1cccc(Cl)c1,20.136,10.23555319,-636735.1941,4.495116352,-8.882544632,1.353008559
*CC(*)C(=O)N(O)c1ccccc1,18.015,10.29810262,-348292.8942,3.050758059,-8.634364746,1.663737877
*CC(*)C(=O)N1CCCC1,13.589,11.47814291,-254005.7671,3.991273368,-8.978004205,2.500138704
*CC(*)C(=O)N1CCCCC1,,11.39180554,-278687.1253,3.87231017,-8.921157734,2.470647809
*CC(*)C(=O)N1CCN(C)CC1,16.674,11.06489701,-313427.6346,3.818285414,-8.609720027,2.455176985
*CC(*)C(=O)N1CCOCC1,,11.63394714,-301222.4277,2.726515511,-9.123659947,2.510287188
*CC(*)C(=O)NC,8.985,12.14103182,-180714.8433,3.663411237,-9.553534567,2.587497251
*CC(*)C(=O)NC(C)(C)C,,11.95501957,-254769.5044,3.370040239,-9.457911724,2.497107846
*CC(*)C(=O)NC(C)(C)CC,15.962,11.97458312,-279451.3286,3.321221546,-9.417491595,2.557091527
*CC(*)C(=O)NC(C)(C)CC(C)=O,17.822,10.80756901,-350608.2434,3.601587648,-9.379498628,1.428070383
*CC(*)C(=O)NC(C)(C)CS(=O)(=O)O,18.239,11.69554276,-646322.6118,3.601020425,-9.64607435,2.049468411
*CC(*)C(=O)NC(C)(C)CS(N)(=O)=O,18.922,11.71507842,-633850.7073,4.847232626,-9.500799272,2.21427915
*CC(*)C(=O)NC(C)=O,10.998,11.33991096,-251876.1386,5.915979467,-9.509967837,1.829943122
*CC(*)C(=O)NC(C)C,,12.01610522,-230085.0791,3.434306837,-9.448389097,2.567716123
*CC(*)C(=O)NC(C)CC,,11.96051792,-254767.9986,3.385735749,-9.44402988,2.516488036
*CC(*)C(=O)NC(CO)(CO)CO,16.004,11.94871333,-396447.7215,3.331385857,-9.610514143,2.338199187
*CC(*)C(=O)NC1CC1,11.972,12.08345401,-229303.2519,3.349734996,-9.413555756,2.669898257
*CC(*)C(=O)NCC,10.742,12.02822636,-205399.8616,3.48444252,-9.470919607,2.557306755
*CC(*)C(=O)NCC(C)C,14.286,11.94163693,-254767.0139,3.442475092,-9.449476114,2.492160811
*CC(*)C(=O)NCC(F)(F)C(F)(F)C(F)(F)F,14.78,12.54412569,-690890.2607,3.451440033,-10.09009676,2.454028924
*CC(*)C(=O)NCC(F)(F)F,10.9,12.5781418,-392320.1893,3.359425212,-10.08028236,2.497859438
*CC(*)C(=O)NCCC,12.559,12.02145813,-230082.6858,3.44254484,-9.44312806,2.578330069
*CC(*)C(=O)NCCCC,,11.97942955,-254765.4826,3.331685292,-9.456230543,2.52319901
*CC(*)C(=O)NCCCCCC(=O)O,,12.04659828,-397846.1229,2.251605034,-9.474765677,2.571832607
*CC(*)C(=O)NCCCCCCCCCCCC,,12.00269393,-452221.8228,3.287903201,-9.423192,2.579501928
*CC(*)C(=O)NCCCCCCCCCCCCCC,32.059,12.0356607,-501587.1532,3.396971253,-9.42309863,2.612562069
*CC(*)C(=O)NCCCCCCCCCCCCCCCC,35.605,11.91062308,-550954.0575,3.366317326,-9.43503159,2.475591488
*CC(*)C(=O)NCCO,11.395,11.99813665,-252621.2255,2.923814775,-9.508596719,2.48953993
*CC(*)C(=O)NCCc1ccccn1,19.995,10.14644077,-360543.1816,5.55173749,-9.147656624,0.998784144
*CC(*)C(=O)NCO,9.565,12.37475835,-227944.0202,3.14082752,-9.959159691,2.415598661
*CC(*)C(=O)NCP(=O)(O)O,13.476,11.80286264,-537069.5661,3.63392907,-9.791066297,2.011796341
*CC(*)C(=O)Nc1ccc(Cl)cc1,19.725,9.993257568,-589548.1031,4.423853361,-8.535225676,1.458031892
*CC(*)C(=O)Nc1cccc(Cl)c1,19.612,10.19546233,-589548.2134,2.565029836,-8.755113989,1.440348343
*CC(*)C(=O)Nc1ccccc1,17.463,10.25085316,-301105.5892,3.294489416,-8.4704472,1.780405956
*CC(*)C(=O)Nc1ccccc1C(=O)O,20.59,9.098509381,-419510.5697,2.698593237,-8.654291944,0.444217437
*CC(*)C(=O)Nc1ccccc1Cl,19.417,10.15716085,-589548.8403,1.50674127,-8.700917371,1.456243482
*CC(*)C(=O)O,,12.77660037,-168511.1212,1.682179009,-10.35512216,2.42147821
*CC(*)C(=O)OC,,13.15519261,-193184.6852,1.647053712,-10.34352934,2.811663265
*CC(*)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,14.244,13.10134436,-827970.3946,2.864239525,-11.29293959,1.808404772
*CC(*)C(=O)OC(C(F)(F)F)C(F)(F)F,12.253,13.28367517,-616384.9373,2.420828373,-11.33388559,1.949789581
*CC(*)C(=O)OC(C)(C)C,13.515,12.7916069,-267240.8735,1.699086352,-10.04546327,2.746143629
*CC(*)C(=O)OC(C)C,11.818,12.98187004,-242556.6596,1.702092031,-10.23164426,2.750225784
*CC(*)C(=O)OC(C)CC,13.454,12.68387903,-267238.0308,1.884103456,-10.12552649,2.558352543
*CC(*)C(=O)OC(C)CC(C)C,,12.59964272,-316604.5328,1.908823951,-10.0838294,2.51581332
*CC(*)C(=O)OC(C)CCC(CC)CCCC,,12.9501061,-440017.6929,1.585560377,-10.18654288,2.763563225
*CC(*)C(=O)OC(C)CCCCC,,12.65928059,-341284.2342,1.877521593,-10.09249542,2.56678517
*CC(*)C(=O)OC(C)CCCCCC,,13.000197,-365968.7674,1.508374119,-10.19556542,2.804631575
*CC(*)C(=O)OC(CC)CC,,12.57406526,-291921.191,1.855813963,-10.10608203,2.467983226
*CC(*)C(=O)OC(CCC(CC)CCCC)CC(C)C,31.041,12.79139215,-514061.639,1.776493334,-10.22315622,2.568235929
*CC(*)C(=O)OC(Cl)C(Cl)(Cl)Cl,17.613,12.2310167,-1371624.329,2.351728787,-11.181831,1.0491857
*CC(*)C(=O)OC(F)(C(F)(F)Cl)C(F)(F)Cl,15.899,12.89609477,-1130933.816,2.998961,-11.14218143,1.753913338
*CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)Cl,13.974,12.74471989,-904805.6837,3.268587239,-11.17168887,1.573031017
*CC(*)C(=O)OC(F)(C(F)(F)F)C(F)(F)F,,13.01950589,-678677.9328,3.042920158,-11.31686771,1.70263817
*CC(*)C(=O)OC(OCC)C(F)(F)F,14.449,12.75238609,-501372.8522,1.653019794,-10.68340282,2.068983266
*CC(*)C(=O)OC([2H])([2H])[2H],8.247,13.15482007,-193184.6874,1.647343171,-10.34411728,2.810702798
*CC(*)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2,,12.24374926,-462457.8805,1.835708306,-9.716575671,2.527173586
*CC(*)C(=O)OC1CC(C)CC(C)(C)C1,,12.86590291,-389906.5627,1.607471591,-10.15279317,2.713109741
*CC(*)C(=O)OC1CCCCC1,,12.89494842,-315848.1153,1.782708498,-10.17133176,2.723616659
*CC(*)C(=O)OCC,,13.01076468,-217870.4217,1.590151773,-10.29262266,2.718142019
*CC(*)C(=O)OCC(C)(C)C,,12.95798692,-291922.2503,1.81828305,-10.29472192,2.663264995
*CC(*)C(=O)OCC(C)C,13.644,13.05375187,-267237.1906,1.843912905,-10.27636794,2.777383926
*CC(*)C(=O)OCC(C)CC,,13.07571271,-291919.193,1.823029346,-10.2630865,2.81262621
*CC(*)C(=O)OCC(C)CCC,,13.06013734,-316602.055,1.924846891,-10.25867617,2.801461175
*CC(*)C(=O)OCC(C)O,12.458,12.56589864,-289779.8079,2.267721084,-10.14254271,2.423355931
*CC(*)C(=O)OCC(CC)CC,,12.93247552,-316601.1827,1.853603333,-10.29310478,2.639370737
*CC(*)C(=O)OCC(CC)CCCC,,12.96521901,-365968.4284,1.648170512,-10.37377783,2.591441178
*CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,17.959,12.86496559,-1001925.542,2.674515543,-10.81633443,2.04863116
*CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,15.945,13.21911904,-852642.3703,2.336478094,-10.96611569,2.253003346
*CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,15.808,13.17894635,-790333.5352,0.81905713,-10.87259265,2.306353705
*CC(*)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F,14.153,13.20572337,-703356.0826,1.725432648,-10.90862679,2.297096586
*CC(*)C(=O)OCC(F)(F)C(F)(F)F,12.218,13.20754255,-554071.6189,1.732263461,-10.90176541,2.30577714
*CC(*)C(=O)OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,12.94009876,-1198446.43,2.270200519,-10.77449786,2.1656009
*CC(*)C(=O)OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F,18.398,12.99178293,-1049159.488,2.069691456,-10.77994243,2.211840494
*CC(*)C(=O)OCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F,16.752,13.13855786,-899858.1165,2.000964142,-10.7903101,2.348247755
*CC(*)C(=O)OCC(F)(F)C(F)(F)OC(F)(F)F,14.722,12.90278028,-750592.3359,2.496316299,-10.8213051,2.081475174
*CC(*)C(=O)OCC(F)(F)C(F)C(F)(F)F,13.936,13.16646012,-641055.8664,3.035746505,-10.99263201,2.173828103
*CC(*)C(=O)OCC(F)(F)F,10.232,13.22164759,-404786.9083,2.335264908,-10.89663227,2.325015314
*CC(*)C(=O)OCC1(C)COCOC1,17.614,12.68988029,-410288.8493,3.295105362,-10.02612677,2.663753524
*CC(*)C(=O)OCC=C,11.881,12.26761519,-241777.0434,1.73503932,-10.08722157,2.180393625
*CC(*)C(=O)OCCC,11.819,12.69778119,-242552.0049,1.694693131,-10.16785853,2.529922663
*CC(*)C(=O)OCCC#N,,12.81839841,-275786.7353,4.716092018,-10.73491363,2.083484777
*CC(*)C(=O)OCCC(C)C,,12.74452094,-291918.1718,1.723333084,-10.15898634,2.585534607
*CC(*)C(=O)OCCC(C)OC,,12.74763589,-339133.7946,2.385112717,-9.897683322,2.849952567
*CC(*)C(=O)OCCCC,,13.02372732,-267235.6867,1.558454989,-10.28129595,2.742431368
*CC(*)C(=O)OCCCCC,15.336,13.02418395,-291917.5447,1.815674385,-10.24652779,2.777656164
*CC(*)C(=O)OCCCCCC,,12.71484985,-316598.7466,1.954872621,-10.12308227,2.591767578
*CC(*)C(=O)OCCCCCCCCC,,13.07912552,-390646.1309,1.953506824,-10.23635913,2.842766385
*CC(*)C(=O)OCCCCCCCCCCCCCC,31.673,13.08979178,-514060.7215,1.925438496,-10.25674565,2.833046128
*CC(*)C(=O)OCCCCCCCCCCCCCCCC,34.983,12.69987114,-563422.2132,1.660425427,-10.13521664,2.5646545
*CC(*)C(=O)OCCCCCCCCCCCCCCCCCC,38.509,12.68996166,-612789.9422,2.080161314,-10.13090246,2.559059208
*CC(*)C(=O)OCCCCCCCCCCOc1ccc(C(=O)O)cc1,38.391,9.77436184,-726021.6211,3.909234298,-8.74928114,1.0250807
*CC(*)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1,44.873,9.485534852,-830269.0651,8.653626284,-8.993337351,0.492197501
*CC(*)C(=O)OCCCCCCSCC#N,,11.25728114,-649101.1378,5.155287289,-9.405375136,1.851906008
*CC(*)C(=O)OCCCCSC,,10.99941703,-541818.9538,1.690263131,-8.564737204,2.434679826
*CC(*)C(=O)OCCCOC,14.298,12.36892394,-314445.0013,2.164932764,-9.865571304,2.503352636
*CC(*)C(=O)OCCCOCC,16.21,12.56179647,-339133.2737,2.541942931,-9.927028075,2.634768397
*CC(*)C(=O)OCCCSC,,11.2291146,-517137.9927,1.547964498,-8.643705665,2.585408935
*CC(*)C(=O)OCCCSCC,,11.15142596,-541819.1968,3.13814383,-8.608994636,2.542431329
*CC(*)C(=O)OCCCSCCC#N,,11.1381655,-599738.6666,5.163985601,-9.114800183,2.023365321
*CC(*)C(=O)OCCN(C)C,15.024,11.4230111,-301974.6425,1.888815535,-8.726037076,2.696974023
*CC(*)C(=O)OCCO,10.668,12.65734363,-265089.5247,1.492532409,-10.27970744,2.377636194
*CC(*)C(=O)OCCOC,12.533,12.39982732,-289763.1518,1.942898841,-9.952910352,2.446916966
*CC(*)C(=O)OCCOC(F)(C(F)(F)F)C(F)(F)F,16.556,12.8187984,-775266.2842,1.678468475,-10.48377814,2.335020256
*CC(*)C(=O)OCCOC(F)(F)C(F)F,14.365,12.78201483,-563666.7556,2.661492762,-10.21441795,2.567596877
*CC(*)C(=O)OCCOCC,14.27,12.53763308,-314449.1771,1.684064927,-9.879171796,2.658461282
*CC(*)C(=O)OCCOCC(F)(F)C(F)(F)C(F)(F)F,18.088,12.69289998,-799939.6457,3.042520799,-10.4271737,2.265726278
*CC(*)C(=O)OCCOCC(F)(F)F,14.369,12.98972149,-501368.4147,1.94331575,-10.45819714,2.531524352
*CC(*)C(=O)OCCOCCOC,16.786,12.30504834,-386342.2234,1.27024561,-9.793485949,2.511562391
*CC(*)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCO)cc2)cc1,41.829,9.854898989,-773086.142,1.496913635,-8.225879247,1.629019742
*CC(*)C(=O)OCCSC,,11.07698496,-492452.8909,2.143873251,-8.725420794,2.351564169
*CC(*)C(=O)OCCSCC,,11.1696609,-517140.0629,1.723158507,-8.704407995,2.465252901
*CC(*)C(=O)OCCSCC#N,,11.29858067,-550371.5523,2.492892266,-9.530694149,1.767886526
*CC(*)C(=O)OCCSCCC#N,,11.22550693,-575052.9828,5.442699276,-9.133342632,2.092164294
*CC(*)C(=O)OCCSCCCC#N,,11.08452365,-599740.0871,3.103676366,-8.883654064,2.200869584
*CC(*)C(=O)OCCc1ccccc1,,11.03060342,-362940.2599,1.750197448,-9.169417959,1.861185461
*CC(*)C(=O)OCF,8.3,12.82331711,-255486.4897,2.40633881,-10.65112894,2.172188167
*CC(*)C(=O)OCc1ccc(C#N)cc1,,10.20808733,-396174.8255,3.83270159,-9.698849177,0.509238154
*CC(*)C(=O)OCc1ccc(OC(=O)OC(C)(C)C)cc1,,10.85684446,-602611.2057,1.8374397,-9.236463377,1.620381087
*CC(*)C(=O)OCc1ccccc1,,11.02843913,-338257.038,1.517862814,-9.35972446,1.668714675
*CC(*)C(=O)O[Li],7.211,9.346137451,-172903.141,3.330263418,-9.750753596,-0.404616145
*CC(*)C(=O)O[Na],7.709,8.168277309,-270029.0287,5.815664588,-8.914498628,-0.746221318
*CC(*)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,10.09251854,-1755765.469,2.597269811,-9.660353349,0.432165193
*CC(*)C(=O)Oc1c(F)c(F)c(F)c(F)c1F,16.531,11.03997902,-625050.1727,2.850809048,-9.837765204,1.20221382
*CC(*)C(=O)Oc1cc(C)cc(C)c1,20.132,10.89067285,-362940.8661,1.479497132,-9.017782994,1.872889852
*CC(*)C(=O)Oc1ccc(-c2ccccc2)cc1,,9.737549131,-458645.8955,1.364777806,-8.585286406,1.152262725
*CC(*)C(=O)Oc1ccc(C#N)cc1,,10.19513649,-371491.9264,5.548171129,-9.652456761,0.542679727
*CC(*)C(=O)Oc1ccc(C(=O)O)cc1,19.409,10.1944464,-431972.354,3.03684143,-9.538351328,0.656095074
*CC(*)C(=O)Oc1ccc(C(=O)OC)cc1,21.347,10.25176498,-456645.9407,2.781643881,-9.468170233,0.783594747
*CC(*)C(=O)Oc1ccc(C(=O)OCC)cc1,23.159,10.21797391,-481330.7249,2.299391012,-9.431459859,0.786514055
*CC(*)C(=O)Oc1ccc(C(=O)OCCCC)cc1,,10.21155941,-530695.541,1.928135186,-9.413808625,0.797750787
*CC(*)C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1,,10.12874383,-601717.1965,2.908493795,-9.356480282,0.772263552
*CC(*)C(=O)Oc1ccc(C(C)(C)C)cc1,,10.77491915,-412305.2288,1.512804382,-8.964737631,1.810181522
*CC(*)C(=O)Oc1ccc(C(C)=O)c(O)c1,21.346,9.720059407,-456638.2732,5.161111057,-9.045413409,0.674645997
*CC(*)C(=O)Oc1ccc(C)cc1,,10.78166518,-338255.5896,1.457548219,-8.968982137,1.812683047
*CC(*)C(=O)Oc1ccc(Cl)c(C)c1,,10.61843387,-626698.9662,2.646035904,-9.076928582,1.54150529
*CC(*)C(=O)Oc1ccc(Cl)cc1,,10.40910581,-602013.8854,2.917677214,-9.015545532,1.393560282
*CC(*)C(=O)Oc1ccc(Cl)cc1Cl,,10.48111663,-890454.6049,2.571557083,-9.40445194,1.076664687
*CC(*)C(=O)Oc1ccc(OC)cc1,,10.23362685,-385471.84,2.114330174,-8.467310608,1.766316244
*CC(*)C(=O)Oc1ccc([N+](=O)[O-])cc1,19.163,9.744629989,-441964.6009,5.605440809,-10.00469818,-0.260068194
*CC(*)C(=O)Oc1ccc2c(C)cc(=O)oc2c1,25.085,9.048789254,-504498.9909,4.953430216,-8.867797815,0.180991439
*CC(*)C(=O)Oc1cccc(C(=O)OC)c1,21.082,10.24107715,-456645.3139,1.981247984,-9.540569461,0.70050769
*CC(*)C(=O)Oc1cccc(C(=O)OCC)c1,22.942,10.17609899,-481330.4045,1.463728158,-9.468387082,0.707711909
*CC(*)C(=O)Oc1cccc(C)c1,,10.94132977,-338255.9023,1.437333846,-9.109674819,1.831654951
*CC(*)C(=O)Oc1cccc(N(C)C)c1,,9.833265371,-397681.0884,1.520125052,-7.774840433,2.058424938
*CC(*)C(=O)Oc1cccc2ccccc12,,9.078551359,-410038.2242,1.495311994,-8.329808073,0.748743287
*CC(*)C(=O)Oc1ccccc1,,11.08883796,-313570.962,1.588541594,-9.290963512,1.797874452
*CC(*)C(=O)Oc1ccccc1-c1ccccc1,,10.01695823,-458646.0884,1.456515984,-8.791246624,1.225711601
*CC(*)C(=O)Oc1ccccc1C,,11.01127854,-338258.4569,1.411870142,-9.116725745,1.894552797
*CC(*)C(=O)Oc1ccccc1C(=O)OC,20.934,10.11480203,-456643.7705,1.639670355,-9.4413782,0.673423834
*CC(*)C(=O)Oc1ccccc1C(=O)OCC,22.662,10.08996441,-481330.1385,1.526929144,-9.429431842,0.660532572
*CC(*)C(=O)Oc1ccccc1C(C)(C)C,,10.97228701,-412305.7677,1.500833975,-9.091891702,1.880395308
*CC(*)C(=O)Oc1ccccc1Cl,,10.79271874,-602013.3988,1.86141963,-9.345732865,1.446985877
*CC(*)C(=O)SC(C)C,14.33,11.21488623,-445227.1514,0.845628765,-9.369153972,1.845732258
*CC(*)C(=O)SC(C)CC,16.204,11.18829104,-469905.2967,4.197428519,-9.262647464,1.925643578
*CC(*)C(=O)SCC(C)C,16.211,11.21210791,-469911.4706,0.895195489,-9.372423543,1.839684367
*CC(*)C(=O)SCCC,14.476,11.21981087,-445227.3149,0.921994962,-9.374503773,1.845307098
*CC(*)C(=O)c1ccc(C(C)(C)C)cc1,,9.928152024,-365074.6307,3.156373321,-9.264870449,0.663281575
*CC(*)C(=O)c1ccc(C(C)C)cc1,21.603,9.892597218,-340390.1974,3.221147256,-9.271713633,0.620883585
*CC(*)C(=O)c1ccc(C)c(C)c1,19.818,9.847562939,-315710.5525,3.070997658,-9.128999796,0.718563143
*CC(*)C(=O)c1ccc(C)cc1,,9.938177633,-291025.1556,3.104645079,-9.276000541,0.662177092
*CC(*)C(=O)c1ccc(CC)cc1,,9.927555839,-315708.0364,3.149809357,-9.275029011,0.652526828
*CC(*)C(=O)c1ccc(CCC)cc1,21.8,9.913927652,-340390.8504,3.136355137,-9.250744701,0.663182952
*CC(*)C(=O)c1ccc(Cl)cc1,18.07,9.751638562,-554781.1774,2.351601512,-9.507974629,0.243663933
*CC(*)C(=O)c1ccc(OC)cc1,18.89,9.578970312,-338241.5133,2.784097192,-8.72583957,0.853130741
*CC(*)C(=O)c1ccc(OCC)cc1,,9.570112742,-362927.4833,3.005399871,-8.695971636,0.874141106
*CC(*)C(=O)c1ccccc1,15.797,10.17519074,-266339.9219,2.786247527,-9.604684914,0.570505828
*CC(*)C(=O)c1ccccc1O,,9.017909486,-313574.5768,3.216143827,-8.726705582,0.291203904
*CC(*)C(=O)n1c2ccccc2c2ccccc21,27.751,9.2160823,-445426.6273,2.472552067,-8.435895277,0.780187023
*CC(*)C(=O)n1sc2ccccc2c1=O,22.007,9.00552832,-621401.1493,5.626960701,-8.674137826,0.331390495
*CC(*)C(C)(C)C,,13.81797894,-148847.0254,0.061748759,-11.01839438,2.799584557
*CC(*)C(C)=O,,11.63490376,-145951.0389,2.733987705,-9.568363053,2.066540709
*CC(*)C(C)C,,14.01651346,-124162.1433,0.135509924,-11.16521759,2.851295875
*CC(*)C(C)C(F)(F)F,9.273,14.65224277,-311085.641,2.296827934,-11.92307027,2.729172497
*CC(*)C(C)CC,,14.03537652,-148844.7223,0.059025565,-11.00519016,3.030186356
*CC(*)C(C)c1ccccc1,,10.97667424,-244549.7311,0.324985458,-9.017462561,1.959211683
*CC(*)C(CC)CC,,13.89278538,-173525.2027,0.066038866,-10.8218688,3.070916584
*CC(*)C(F)(F)C(F)(F)C(F)(F)F,9.651,15.07509925,-560289.7049,2.337240047,-12.22409289,2.85100636
*CC(*)C(F)(F)C(F)(F)F,7.777,15.13941948,-411004.883,2.33560029,-12.2659851,2.873434381
*CC(*)C(F)(F)F,5.881,15.58056664,-261719.6199,2.328857504,-12.67639782,2.904168813
*CC(*)C(N)=O,7.174,12.27519484,-156037.2292,3.64933134,-9.665104366,2.61009047
*CC(*)C1=NCCN1,10.862,11.13229396,-192151.3666,2.590296831,-8.591542207,2.540751749
*CC(*)C1CC1,,13.17538923,-123382.7485,0.20755811,-10.12128123,3.054108002
*CC(*)C1CC=CCC1,,11.94283975,-196688.5257,0.25352415,-9.134906336,2.807933409
*CC(*)C1CCC(C)CC1,,13.31909379,-222138.3056,0.125217793,-10.47466665,2.844427143
*CC(*)C1CCC1,,13.55205258,-148069.8606,0.067404974,-10.54457911,3.007473471
*CC(*)C1CCCC(C)C1,,13.31050856,-222138.6522,0.112938272,-10.42227156,2.888237001
*CC(*)C1CCCC1,,13.71914383,-172769.8603,0.120426227,-10.86863043,2.850513399
*CC(*)C1CCCCC1,,13.47964845,-197459.9725,0.061395861,-10.47992803,2.999720423
*CC(*)C1CCCCC1C,15.557,13.46405914,-222143.1904,0.024318083,-10.3857879,3.078271238
*CC(*)C1CCCCCC1,15.399,13.53530388,-222136.039,0.060683341,-10.63568646,2.899617417
*CC(*)C=C,7.548,12.30872188,-98705.67522,0.344004381,-9.668526909,2.640194967
*CC(*)C=C(C)C,,11.6322102,-148075.1921,0.271298064,-8.887920348,2.744289857
*CC(*)C=O,,11.7268883,-121261.2824,2.565795957,-9.803062155,1.923826145
*CC(*)CC,,14.41940723,-99478.71569,0.09113074,-11.4238039,2.99560333
*CC(*)CC(C)(C)C,,13.66169173,-173527.7347,0.055973437,-10.84390619,2.817785538
*CC(*)CC(C)(C)CC,,13.59628813,-198211.1013,0.025433804,-10.72503978,2.871248348
*CC(*)CC(C)C,,13.5970318,-148842.6874,0.150701532,-10.80137759,2.795654213
*CC(*)CC(C)C(F)(F)F,,14.57114434,-335768.9456,2.465608423,-11.74854309,2.822601249
*CC(*)CC(C)CC,,13.78242085,-173527.0104,0.094314877,-10.83965187,2.942768982
*CC(*)CC(CC)CC,,13.72208419,-198207.7529,0.02736091,-10.73282108,2.989263117
*CC(*)CC(F)(F)F,7.647,15.04266527,-286402.2687,2.407087223,-12.22993893,2.812726333
*CC(*)CC1CCCC1,,13.76998858,-197453.8421,0.111411589,-10.86927084,2.900717736
*CC(*)CC1CCCCC1,,13.3100769,-222136.9959,0.108881161,-10.42204259,2.888034316
*CC(*)CCC,,14.17797651,-124161.3234,0.048652797,-11.13624534,3.041731174
*CC(*)CCC(C)(C)C,,13.57816182,-198210.0864,0.077046967,-10.76917551,2.808986311
*CC(*)CCC(C)C,,13.75352139,-173527.408,0.100525101,-10.86687644,2.886644943
*CC(*)CCC(C)C=C(C)C,18.084,11.52236427,-246803.3008,0.290548952,-8.81856204,2.703802234
*CC(*)CCC(C)CC,,13.86100468,-198208.3377,0.04415655,-10.81769734,3.043307343
*CC(*)CCC(F)(F)F,9.362,14.72417972,-311084.7117,2.518251454,-11.93213077,2.792048948
*CC(*)CCC1CCCCC1,,13.4001042,-246824.9289,0.077966044,-10.38540201,3.014702193
*CC(*)CCCC,,14.09317949,-148844.4491,0.01637689,-11.0442614,3.048918097
*CC(*)CCCC(C)(C)C,,13.49081732,-222894.521,0.077833479,-10.77901329,2.711804029
*CC(*)CCCC(C)C,,13.8996159,-198210.3413,0.069909519,-10.91309103,2.986524875
*CC(*)CCCC1CCCCC1,,13.25366508,-271507.3147,0.057721154,-10.36111015,2.892554935
*CC(*)CCCCC,,13.93707475,-173527.1103,0.05920802,-10.90221649,3.034858259
*CC(*)CCCCCC,,13.94887641,-198209.308,0.044441989,-10.89255326,3.056323149
*CC(*)CCCCCCC,,13.9408463,-222891.1669,0.076795034,-10.90555514,3.035291153
*CC(*)CCCCCCCC,,13.66671243,-247574.0985,0.091318737,-10.7556952,2.911017223
*CC(*)CCCCCCCCC,,13.55541578,-272256.6417,0.072078309,-10.70020496,2.855210818
*CC(*)CCCCCCCCCC,,13.58023471,-296939.482,0.113593588,-10.70821159,2.872023126
*CC(*)CCCCCCCCCCC,,13.67252334,-321621.5953,0.052822291,-10.75806095,2.914462384
*CC(*)CCCCCCCCCCCC,,13.67913512,-346301.809,0.097382415,-10.65898049,3.020154627
*CC(*)CCCCCCCCCCCCC,,13.47784448,-370984.9165,0.08864598,-10.60057517,2.877269317
*CC(*)CCCCCCCCCCCCCC,28.513,13.30714939,-395669.4434,0.050882764,-10.72450948,2.582639904
*CC(*)CCCCCCCCCCCCCCCC,32.157,13.40604404,-445031.491,0.07447739,-10.61018893,2.795855111
*CC(*)CCCCCCCCCCCCCCCCCC,36.115,13.47548115,-494395.9497,0.080388045,-10.6077608,2.867720344
*CC(*)CCCN(CC(C)C)CC(C)C,,11.01800395,-356367.4704,0.708919811,-8.164704999,2.853298949
*CC(*)CCCO,9.975,12.94999923,-171382.9812,1.735403553,-10.06535925,2.884639986
*CC(*)CCC[Si](C)(C)C,17.948,12.55421617,-380680.5469,0.06497305,-10.05293137,2.501284805
*CC(*)CC[Si](C)(C)C,16.419,12.60362607,-355998.0026,0.066622995,-10.06932841,2.534297657
*CC(*)CCc1ccc(C)cc1,,10.70511928,-269234.5861,0.146526799,-8.71650224,1.988617039
*CC(*)CCc1ccccc1,,11.01033787,-244549.1735,0.402511431,-9.001978552,2.00835932
*CC(*)CCc1ccccc1C,,10.89378466,-269234.2098,0.555146227,-8.822070234,2.071714429
*CC(*)CN,7.078,11.98400811,-109546.7634,1.331418914,-9.125896962,2.858111146
*CC(*)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,,8.698690534,-594608.6355,8.821652211,-8.617410518,0.081280016
*CC(*)CNc1ccc([N+](=O)[O-])cc1,,8.597713981,-383013.3873,7.302665586,-8.345415985,0.252297995
*CC(*)CNc1ccc([N+](=O)[O-])cc1C,,8.577799855,-407699.6062,7.243857151,-8.306159019,0.271640836
*CC(*)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],,8.352968628,-511408.412,6.979455056,-8.962392706,-0.609424078
*CC(*)CNc1ccc([N+](=O)[O-])cn1,,8.757098638,-393087.7627,6.37373259,-8.70441372,0.052684918
*CC(*)CO,6.414,13.00387989,-122017.7513,1.70300493,-10.11841381,2.885466072
*CC(*)C[SiH3],9.509,13.18785677,-257237.0031,0.886524511,-10.73808974,2.449767029
*CC(*)C[Si](C)(C)C,14.69,12.649771,-331315.5692,0.022667544,-10.11575546,2.534015537
*CC(*)Cc1cc(C)cc(C)c1,,10.84812664,-269236.5194,0.128966097,-8.77569059,2.072436047
*CC(*)Cc1cc(C)ccc1C,,10.68408944,-269236.2366,0.312395383,-8.589156122,2.094933314
*CC(*)Cc1ccc(C)c(C)c1,,10.73916767,-269236.8005,0.41476535,-8.586892092,2.152275575
*CC(*)Cc1ccc(C)cc1,17.381,10.72251429,-244551.8929,0.179845471,-8.726304085,1.996210204
*CC(*)Cc1cccc(C)c1,17.314,10.8267964,-244552.027,0.368470822,-8.854396911,1.972399489
*CC(*)Cc1ccccc1,,11.02727132,-219866.938,0.31891682,-9.022914559,2.004356763
*CC(*)Cc1ccccc1C,17.296,10.94704615,-244550.8286,0.629228957,-8.806654444,2.14039171
*CC(*)Cl,,13.3988173,-338557.0195,2.286546779,-10.78918301,2.609634288
*CC(*)Cn1cc2ccccc2n1,19.993,9.071028493,-312531.2698,2.759266933,-7.936040095,1.134988398
*CC(*)Cn1ncc2ccccc21,19.43,9.471570184,-312536.6288,1.723609827,-8.254409974,1.217160211
*CC(*)F,4.04,14.82190375,-112412.3476,1.898256873,-11.77485875,3.047045004
*CC(*)N,5.32,12.10320713,-84863.68201,1.327073509,-9.141630816,2.961576312
*CC(*)N1CCCC1=O,,11.69200142,-229325.6627,3.749486795,-9.073433677,2.618567748
*CC(*)N1CCCC1=S,14.811,9.567998512,-431996.5071,5.230845478,-8.050436116,1.517562396
*CC(*)N1CCCCCC1=O,15.104,11.5205153,-278685.8242,3.765845608,-8.980260333,2.540254971
*CC(*)NC=O,7.25,12.22710857,-156027.8641,3.736639228,-9.66297789,2.564130681
*CC(*)O,,13.01819315,-97335.01054,1.669201615,-10.18446762,2.833725528
*CC(*)OC,,12.82322514,-122009.2608,1.220578232,-9.742270964,3.080954173
*CC(*)OC(=O)/C=C/c1ccccc1,,9.107381219,-362172.3971,1.666614096,-8.881419985,0.225961234
*CC(*)OC(=O)C(C)(C)CCC,16.855,12.72067509,-316603.534,1.825206115,-10.03393551,2.686739578
*CC(*)OC(=O)C(Cl)(Cl)Cl,13.986,11.93378332,-1058492.771,2.920037677,-10.9741635,0.959619821
*CC(*)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,16.143,12.63631234,-977235.1645,3.123222267,-11.27767331,1.358639028
*CC(*)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,14.325,12.62572672,-827950.5694,3.248642832,-11.26149859,1.364228136
*CC(*)OC(=O)C(F)(F)C(F)(F)C(F)(F)F,12.324,12.72369105,-678663.7601,3.442750059,-11.39108621,1.332604843
*CC(*)OC(=O)C(F)(F)C(F)(F)F,10.399,12.70216785,-529380.5422,3.145825247,-11.25966114,1.442506713
*CC(*)OC(=O)C(F)(F)F,8.58,12.92178754,-380094.0471,3.15768089,-11.24843262,1.673354914
*CC(*)OC(=O)C1(C)CCCCC1,17.872,12.76589599,-340530.6249,1.555340811,-10.04993223,2.715963764
*CC(*)OC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,,12.51103237,-1001151.061,3.350824036,-11.34820736,1.162825011
*CC(*)OC(=O)C1CCCC1,14.513,12.87634008,-291162.8387,1.617371916,-10.15828336,2.718056719
*CC(*)OC(=O)C1CCCCC1,16.343,12.86925549,-315845.5101,1.752434552,-10.13062671,2.738628781
*CC(*)OC(=O)CC,,13.10830917,-217870.2339,1.782325224,-10.26702105,2.841288116
*CC(*)OC(=O)CC(C)=O,11.953,11.67304066,-289021.9988,3.006878201,-9.938077356,1.734963307
*CC(*)OC(=O)CC1CCCC1,,12.78700887,-315844.4164,1.759043308,-10.07472035,2.71228852
*CC(*)OC(=O)CC1CCCCC1,18.085,12.69901664,-340528.0207,1.626282988,-9.983188137,2.715828507
*CC(*)OC(=O)CCC#N,12.044,13.04397151,-275788.6994,4.426509849,-10.86485683,2.179114677
*CC(*)OC(=O)CCCCC,15.39,12.86859161,-291915.0343,1.85712104,-10.09503792,2.773553684
*CC(*)OC(=O)CCCCCCCCCCC,,12.99964249,-440010.7817,1.485667828,-10.2656853,2.733957185
*CC(*)OC(=O)CCCCCCCCCCCCCCC,33.406,12.81609812,-538741.8845,1.825578473,-10.12543273,2.690665382
*CC(*)OC(=O)CCl,10.106,12.11931319,-481623.8629,2.023268247,-10.5003595,1.618953694
*CC(*)OC(=O)OC([2H])([2H])[2H],8.96,13.80749921,-240412.7293,0.393969283,-10.74919438,3.058304826
*CC(*)OC(=O)OCC(Cl)(Cl)Cl,16.458,12.37283705,-1130412.613,2.303623979,-11.21015099,1.162686068
*CC(*)OC(=O)OCC(F)(F)F,10.861,14.17001657,-452015.0789,2.111551972,-11.24614639,2.923870174
*CC(*)OC(=O)c1ccc(C#N)cc1,,9.817439557,-371494.8143,4.559504038,-10.01041781,-0.192978255
*CC(*)OC(=O)c1ccc(C(C)C)cc1,22.366,10.17676862,-387627.6406,1.988303552,-9.264440482,0.912328135
*CC(*)OC(=O)c1ccc(C)cc1,18.679,10.19292425,-338261.0921,2.095174638,-9.258157125,0.934767121
*CC(*)OC(=O)c1ccc(CC)cc1,20.531,10.16767435,-362944.0884,1.918839966,-9.26959166,0.898082691
*CC(*)OC(=O)c1ccc(Cl)cc1,18.831,10.0131748,-602018.6505,2.154147648,-9.493511819,0.519662978
*CC(*)OC(=O)c1ccc(OC(=O)CCC)cc1,,10.2052728,-506013.5888,2.223075662,-9.4120031,0.793269702
*CC(*)OC(=O)c1ccc(OC(C)=O)cc1,21.349,10.23591454,-456648.3004,2.739587754,-9.454107634,0.781806909
*CC(*)OC(=O)c1ccc(OC)cc1,19.573,9.844071457,-385477.6608,3.276750582,-8.724215348,1.119856109
*CC(*)OC(=O)c1ccc(OCC)cc1,21.447,9.81605666,-410162.4606,3.536982485,-8.652444667,1.163611993
*CC(*)OC(=O)c1cccc(C)c1,18.494,10.11665613,-338260.7294,2.251626361,-9.249150029,0.867506098
*CC(*)OC(=O)c1cccc(Cl)c1,18.679,9.988351697,-602017.8912,3.492247404,-9.474722397,0.5136293
*CC(*)OC(=O)c1cccc(OC)c1,19.315,9.565998851,-385476.1697,2.412065853,-8.677279499,0.888719352
*CC(*)OC(=O)c1cccc([N+](=O)[O-])c1,19.066,9.95017875,-441968.7563,5.779196649,-10.34386647,-0.393687719
*CC(*)OC(=O)c1ccccc1,,10.43117892,-313576.1328,1.7449558,-9.608408998,0.822769924
*CC(*)OC(=O)c1ccccc1C,18.437,10.12244667,-338259.4241,1.526580361,-9.252313396,0.870133279
*CC(*)OC(=O)c1ccccc1Cl,18.468,10.23594382,-602012.3462,1.586988547,-9.452711927,0.78323189
*CC(*)OC(=O)c1ccccc1OC,19.355,9.747860319,-385471.23,1.793116784,-8.655183854,1.092676465
*CC(*)OC(=O)c1ccccc1OC(C)=O,20.752,10.22674583,-456647.4055,2.748075927,-9.475548357,0.751197477
*CC(*)OC(=O)c1cccnc1,15.709,10.49143019,-323643.6393,0.714946188,-9.948462974,0.542967215
*CC(*)OC(=O)c1ccncc1,15.652,10.25667997,-323642.7629,2.625522476,-9.930055226,0.326624748
*CC(*)OC(=O)c1nn(C(C)=O)c2ccccc12,24.598,9.30647779,-502083.2693,5.934067498,-9.085873802,0.220603988
*CC(*)OC(C)(C)C,11.734,12.45418931,-196064.9442,1.170160071,-9.595066116,2.859123191
*CC(*)OC(C)=O,8.268,13.01042558,-193187.0009,1.710771325,-10.29433637,2.716089211
*CC(*)OC(C)C,,12.64780981,-171380.3528,1.18554668,-9.649314725,2.998495084
*CC(*)OC(C)CC,11.775,12.66216086,-196063.5817,1.138452191,-9.655734355,3.006426503
*CC(*)OC(F)(C(F)(F)F)C(F)(F)F,10.455,14.17783204,-607510.0982,2.599442808,-11.27773082,2.900101218
*CC(*)OC1CCCCC1,14.5,12.36189525,-244671.6062,1.182233375,-9.520097706,2.841797543
*CC(*)OC=O,6.504,13.21510712,-168497.3031,1.802129747,-10.62951324,2.585593883
*CC(*)OCC,,12.71935924,-146693.9639,1.224368518,-9.665996173,3.053363069
*CC(*)OCC(=O)O,9.021,12.41680854,-240406.5417,1.389084263,-9.925081804,2.491726739
*CC(*)OCC(=O)OC,10.753,12.40960054,-265079.2219,1.619038929,-9.801963141,2.607637399
*CC(*)OCC(C)(C)C,13.599,12.58645872,-220747.4653,1.06541155,-9.752886403,2.833572317
*CC(*)OCC(C)(C)CC,15.2,12.50268606,-245427.6782,1.21106297,-9.677187043,2.82549902
*CC(*)OCC(C)(C)CC(C)C,,12.56678331,-294792.6341,1.158065834,-9.696749959,2.870033349
*CC(*)OCC(C)C,11.784,12.65779362,-196061.1926,1.119515012,-9.687287382,2.970506237
*CC(*)OCC(F)(F)F,8.461,13.2112124,-333612.4381,3.172738937,-10.46910363,2.742108775
*CC(*)OCC(N)=O,9.726,12.37610303,-227936.1487,3.70691255,-9.627960005,2.748143023
*CC(*)OCCC,10.045,12.74769266,-171378.2132,1.105070375,-9.715837539,3.031855122
*CC(*)OCCCC,11.791,12.70298731,-196059.7338,1.196426415,-9.667288759,3.035698552
*CC(*)OCCCCC,13.57,12.65448302,-220741.3387,1.153701101,-9.652475977,3.002007042
*CC(*)OCCCCCC,15.332,12.65333694,-245425.7079,1.040660388,-9.696234975,2.957101965
*CC(*)OCCCl,10.087,12.77979578,-435136.608,2.873302006,-10.03493875,2.744857029
*CC(*)OCCOC,10.708,12.710968,-218587.9539,1.647877547,-9.732969925,2.977998075
*CC(*)OCCOc1ccc(/C=C(\C#N)C(=O)OC)cc1,,8.238334502,-588571.6054,5.11930588,-8.529049417,-0.290714915
*CC(*)OCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1,,8.694522351,-610676.6937,4.157328586,-8.481697847,0.212824504
*CC(*)OCc1ccccc1,16.273,10.97884099,-267081.3377,1.396543574,-8.981919956,1.996921035
*CC(*)O[N+](=O)[O-],,12.36283112,-225706.7406,3.500745111,-11.4555943,0.907236818
*CC(*)P(=O)(CC)CC,14.355,12.03970324,-410707.4019,4.570728601,-9.618882799,2.420820443
*CC(*)P(=O)(N(C)C)N(C)C,16.695,11.49449211,-480214.9758,3.773100739,-8.999387558,2.495104553
*CC(*)P(=O)(O)O,8.317,13.06687751,-406470.0412,1.215047863,-10.81479451,2.252083005
*CC(*)P(=O)(OCC)N(C)C,16.13,11.75737909,-492701.5486,3.512223971,-9.235279542,2.522099551
*CC(*)P(=O)(Oc1ccccc1)N(C)C,22.122,10.70473398,-588408.3062,3.876643685,-8.993492123,1.711241855
*CC(*)S(=O)(=O)O,8.013,13.53524953,-441666.9303,4.183199972,-11.42894863,2.106300907
*CC(*)S(=O)(=O)O[Na],8.916,8.465151297,-543199.4266,7.530971986,-9.454998053,-0.989846755
*CC(*)S(=O)(=O)c1ccccc1,17.18,10.86152779,-539506.6339,5.44989037,-10.09296316,0.768564638
*CC(*)S(=O)c1ccc(Cl)cc1,,9.852821297,-780726.651,3.397415247,-8.958595884,0.894225414
*CC(*)S(=O)c1ccc(F)cc1,,10.01603805,-554585.639,3.463502804,-8.898143542,1.117894505
*CC(*)S(=O)c1ccc(OC)cc1,,9.963419765,-564184.1796,3.852598088,-8.464823672,1.498596093
*CC(*)S(=O)c1ccccc1,17.391,10.02805605,-492283.1831,4.06295976,-8.777257924,1.250798125
*CC(*)S(C)=O,9.308,11.40686017,-371895.1058,4.105291057,-8.768588835,2.638271331
*CC(*)SC,8.682,11.16374828,-324698.6444,1.678999391,-8.544849418,2.618898857
*CC(*)SCC,10.548,11.21119076,-349381.9618,1.73711667,-8.526394454,2.684796308
*CC(*)SCCCC,14.017,11.25287213,-398747.2473,1.540506758,-8.507404656,2.745467474
*CC(*)[SiH2]CC,11.275,13.02399894,-281926.7018,0.85579281,-10.35422581,2.669773128
*CC(*)[Si](C)(C)C,12.831,12.64375824,-306632.626,0.04862166,-10.1399773,2.503780945
*CC(*)[Si](C)(C)Cc1ccccc1,22.596,10.62853119,-451703.7387,0.470556194,-8.657989606,1.970541587
*CC(*)[Si](C)(C)O[SiH](C)C,18.247,12.41759541,-561058.0431,0.464841475,-9.909402445,2.508192969
*CC(*)[Si](C)(C)c1ccccc1,20.937,10.85743336,-427017.7554,0.055766984,-9.177219888,1.680213469
*CC(*)c1c(C)cc(C)cc1C,,10.56959593,-269237.4743,0.287201232,-8.494098972,2.075496954
*CC(*)c1c(Cl)cccc1Cl,17.53,10.68072012,-772069.1969,1.085143124,-9.377051011,1.303669106
*CC(*)c1c(F)c(F)c(C(F)(F)F)c(F)c1F,,10.26943463,-655974.9303,3.253766158,-9.75788479,0.511549836
*CC(*)c1c(F)c(F)c(F)c(F)c1F,,10.91724888,-506670.3112,2.120016104,-9.652980755,1.264268128
*CC(*)c1c(F)c(F)c(OC)c(F)c1F,16.445,10.74052291,-516272.2443,1.489767259,-9.360837553,1.379685352
*CC(*)c1c([2H])c([2H])c([2H])c([2H])c1[2H],,11.04360355,-195184.0596,0.301937785,-9.043833449,1.999770104
*CC(*)c1cc(C(C)(C)C)ccc1C,,10.67767441,-318602.9051,0.328907099,-8.626889599,2.050784816
*CC(*)c1cc(C(C)C)ccc1C(C)C,,10.63845595,-343285.1437,0.269623927,-8.619090316,2.019365638
*CC(*)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,17.65,10.67299746,-618389.9675,3.155762138,-10.06725563,0.605741837
*CC(*)c1cc(C)c(C)cc1C,,10.61256943,-269237.926,0.100693,-8.366895452,2.245673981
*CC(*)c1cc(C)cc(C)c1,,10.8671299,-244553.6475,0.085719879,-8.789440435,2.077689464
*CC(*)c1cc(C)ccc1C,,10.5976655,-244553.2579,0.253620768,-8.585472405,2.012193092
*CC(*)c1cc(C)ccc1F,,10.59827721,-282171.1672,1.593039729,-8.836958519,1.76131869
*CC(*)c1cc(Cl)ccc1Cl,,10.41969929,-772069.5389,0.66852805,-9.156882237,1.262817051
*CC(*)c1cc(F)ccc1F,,10.54228668,-319786.5906,0.69482239,-9.047940953,1.494345726
*CC(*)c1cc(O)ccc1O,15.049,9.74918053,-289638.4508,2.990069776,-7.913126707,1.836053823
*CC(*)c1cc(OC(C)CC)ccc1OC(C)CC,,9.605974078,-487093.2766,0.327129611,-7.661425709,1.944548369
*CC(*)c1cc(OC)c(O)c(OC)c1,19.811,10.06071332,-386209.7123,2.471528414,-7.699327138,2.361386184
*CC(*)c1cc(OC)ccc1OC,,9.696710043,-338984.0895,0.327887811,-7.755270405,1.941439638
*CC(*)c1ccc(-c2ccc3c(c2)C(CCCCCC)(CCCCCC)c2ccccc2-3)cc1,59.4,8.624239646,-805461.8176,0.685771067,-7.889639721,0.734599925
*CC(*)c1ccc(-c2cccc3nsnc23)cc1,29.865,7.981720307,-658146.3427,1.76072413,-8.398414931,-0.416694624
*CC(*)c1ccc(-c2ccccc2)cc1,,9.662741921,-340258.021,0.406102415,-8.421617151,1.24112477
*CC(*)c1ccc(/C(C)=N/O)cc1,,9.741968328,-325743.6251,0.656404691,-8.520019207,1.221949121
*CC(*)c1ccc(B(O)O)cc1,17.021,10.42603819,-305704.0544,1.394896464,-9.085932498,1.340105689
*CC(*)c1ccc(C#C)cc1,,9.839931298,-242996.3227,1.154506895,-8.681114603,1.158816695
*CC(*)c1ccc(C#N)cc1,16.347,10.18680681,-253104.6412,5.094811276,-9.525741868,0.661064942
*CC(*)c1ccc(C(=O)C(F)(F)F)cc1,18.322,9.576280375,-477935.3248,4.23558177,-9.690508036,-0.114227661
*CC(*)c1ccc(C(=O)CC)cc1,19.827,9.927328611,-315708.0321,3.147759087,-9.275052173,0.652276438
*CC(*)c1ccc(C(=O)CCC)cc1,21.672,9.886469221,-340389.5188,3.165390024,-9.265274517,0.621194704
*CC(*)c1ccc(C(=O)CCCCCCC)cc1,,9.887630717,-439120.5595,3.167093132,-9.276006771,0.611623946
*CC(*)c1ccc(C(=O)CCN2CCCCC2)cc1,,9.120056383,-473111.6676,3.209563071,-8.274610868,0.845445515
*CC(*)c1ccc(C(=O)N(C)C)cc1,,10.33103016,-350462.37,3.650182783,-9.01048646,1.3205437
*CC(*)c1ccc(C(=O)N(CC)CC)cc1,,10.36705235,-399830.5596,3.63043599,-8.994979381,1.37207297
*CC(*)c1ccc(C(=O)N2CCCCC2)cc1,,10.30709383,-423758.5984,3.748283625,-8.928597053,1.378496777
*CC(*)c1ccc(C(=O)N2CCOCC2)cc1,,10.27951221,-446289.3722,3.512578669,-9.065028795,1.214483415
*CC(*)c1ccc(C(=O)O)c(C(=O)O)c1,,10.10235673,-431979.2533,3.14159044,-9.614840855,0.487515876
*CC(*)c1ccc(C(=O)OC(C)C)cc1,22.367,10.17236146,-387630.4084,2.023621779,-9.250684425,0.921677033
*CC(*)c1ccc(C(=O)OC)cc1,,10.17518226,-338258.2985,2.049161556,-9.283866483,0.891315774
*CC(*)c1ccc(C(=O)OCC)cc1,20.531,10.16712086,-362944.1667,1.969746619,-9.269843658,0.897277199
*CC(*)c1ccc(C(=O)OCCC)cc1,22.32,10.18002961,-387626.8117,2.125156975,-9.265863463,0.914166151
*CC(*)c1ccc(C(=O)OCCN(C)C)cc1,,9.584703066,-447048.328,2.25749253,-8.709364181,0.875338885
*CC(*)c1ccc(C(=O)c2ccccc2)cc1,26.601,9.575060581,-411411.7628,3.137763887,-9.219320238,0.355740343
*CC(*)c1ccc(C(C)(C)C)cc1,,10.72560256,-293918.2305,0.068882341,-8.739101837,1.986500719
*CC(*)c1ccc(C(C)(C)O)cc1,,10.74324617,-316462.4918,1.494939895,-8.867904599,1.875341573
*CC(*)c1ccc(C(C)(O)CC)cc1,,10.7205349,-341144.9358,1.49304746,-8.845853805,1.874681093
*CC(*)c1ccc(C(C)=O)cc1,,9.922191388,-291024.7418,3.266680929,-9.295163652,0.627027736
*CC(*)c1ccc(C(C)C)cc1,,10.73376629,-269235.0548,0.069357685,-8.742982128,1.990784159
*CC(*)c1ccc(C(C)C)cc1C(C)C,,10.64990348,-343285.2775,0.24586451,-8.63439877,2.015504706
*CC(*)c1ccc(C(C)CC)cc1,,10.7210287,-293917.4053,0.083696223,-8.727360431,1.99366827
*CC(*)c1ccc(C(O)C(F)(F)F)cc1,18.22,10.82126642,-478694.1196,3.344574033,-9.40584488,1.415421539
*CC(*)c1ccc(C)c(C)c1,,10.74517688,-244553.9113,0.369997237,-8.600894178,2.144282706
*CC(*)c1ccc(C)cc1,,10.74264088,-219868.7104,0.066846696,-8.728315359,2.014325524
*CC(*)c1ccc(C)cc1C,,10.7317601,-244552.9061,0.438709196,-8.567842439,2.163917663
*CC(*)c1ccc(C)nc1,14.933,10.64534478,-229939.0335,2.080251674,-9.091227121,1.554117657
*CC(*)c1ccc(C=C)cc1,,9.552008081,-243779.6753,0.540754771,-8.413943083,1.138064998
*CC(*)c1ccc(C=O)cc1,,9.837227621,-266335.9445,3.580715836,-9.414445019,0.422782602
*CC(*)c1ccc(CC)cc1,,10.74204681,-244551.565,0.025071326,-8.741182287,2.00086452
*CC(*)c1ccc(CCC#C)cc1,,10.73857704,-292360.9163,0.492805102,-8.788897879,1.949679163
*CC(*)c1ccc(CCC)cc1,,10.69668566,-269234.743,0.063822179,-8.738207661,1.958478003
*CC(*)c1ccc(CCCC)cc1,,10.69021038,-293917.4315,0.101135783,-8.729251657,1.960958723
*CC(*)c1ccc(CCCCCC)cc1,,10.71468779,-343281.6122,0.127791687,-8.703207999,2.011479792
*CC(*)c1ccc(CCCCCCCC)cc1,,10.71355069,-392646.1629,0.123184664,-8.700738665,2.01281202
*CC(*)c1ccc(CCCCCCCCC)cc1,,10.68282539,-417328.0071,0.16662538,-8.727027207,1.955798184
*CC(*)c1ccc(CCCCCCCCCC)cc1,,10.71356656,-442010.0935,0.171282158,-8.702585088,2.010981469
*CC(*)c1ccc(CCCCCCCCCCCC)cc1,35.669,10.71749552,-491377.0595,0.129706693,-8.70634967,2.011145847
*CC(*)c1ccc(CCl)cc1,17.797,10.43550984,-508310.8213,2.520729677,-9.143833202,1.291676633
*CC(*)c1ccc(COC)cc1,,10.7536031,-291762.907,1.165903421,-8.729255904,2.024347199
*CC(*)c1ccc(COCC(CC)CCCC)cc1,,10.71274118,-464544.2191,0.929590168,-8.710928738,2.001812446
*CC(*)c1ccc(COCCC)cc1,,10.74210202,-341132.2389,1.569915035,-8.962856133,1.77924589
*CC(*)c1ccc(COCCCCCC)cc1,,10.74735602,-415179.2488,1.195948997,-8.874371907,1.872984109
*CC(*)c1ccc(COCCO)cc1,20.566,10.74619111,-363672.8376,2.373800481,-9.039133593,1.707057516
*CC(*)c1ccc(COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,,8.825738303,-615150.2441,6.567438485,-8.468522009,0.357216294
*CC(*)c1ccc(Cl)c(C)c1,,10.58380639,-508312.5868,2.092987667,-8.884810834,1.698995555
*CC(*)c1ccc(Cl)c(Cl)c1,,10.46420072,-772066.7634,3.311680243,-9.175319264,1.288881453
*CC(*)c1ccc(Cl)c(F)c1,,10.50111267,-545925.8858,3.191672248,-9.136095576,1.36501709
*CC(*)c1ccc(Cl)c([N+](=O)[O-])c1,18.286,9.56585479,-612012.4958,5.353100768,-9.632198941,-0.066344151
*CC(*)c1ccc(Cl)cc1,15.807,10.59709343,-483626.887,2.380412034,-9.015581444,1.581511986
*CC(*)c1ccc(Cl)cc1C,,10.55399007,-508311.6306,2.615819022,-8.881251779,1.672738287
*CC(*)c1ccc(Cl)cc1Cl,,10.48076352,-772069.2301,2.209905535,-9.23006743,1.250696093
*CC(*)c1ccc(F)cc1,13.65,10.64368094,-257485.3939,1.863034928,-8.994555224,1.649125714
*CC(*)c1ccc(F)cc1C,,10.63456523,-282170.1434,2.083549956,-8.844815729,1.789749504
*CC(*)c1ccc(N(C)C)cc1,,9.75163608,-279292.686,0.916008676,-7.695251478,2.056384603
*CC(*)c1ccc(O)c(O)c1,15.227,10.09154859,-289635.7646,1.485672456,-8.00917657,2.082372023
*CC(*)c1ccc(O)c(OC)c1,,10.07451137,-314308.3444,1.011149353,-7.906948256,2.16756311
*CC(*)c1ccc(O)cc1,,10.24407704,-242411.5588,1.364116661,-8.344263867,1.899813168
*CC(*)c1ccc(OC(C)=O)c(OC)c1,20.928,10.32656942,-410155.8834,1.842066497,-8.428220456,1.898348964
*CC(*)c1ccc(OC(C)=O)cc1,,10.80541416,-338256.021,1.387603842,-9.01038375,1.795030405
*CC(*)c1ccc(OC)c(OC)c1,,10.07401489,-338980.9228,0.510633525,-7.819480592,2.254534293
*CC(*)c1ccc(OC)cc1,16.474,10.20247922,-267084.0846,1.231189413,-8.244001187,1.958478035
*CC(*)c1ccc(OC)cc1Cl,18.399,10.11866397,-555527.5772,1.136189304,-8.513098878,1.605565092
*CC(*)c1ccc(OCC)cc1,,10.1473483,-291768.986,1.271010982,-8.189671068,1.957677232
*CC(*)c1ccc(OCCC(C)C)cc1,,10.17815819,-365818.3566,1.228807679,-8.194341577,1.983816617
*CC(*)c1ccc(OCCC)cc1,,10.14190616,-316452.1457,1.265001852,-8.200755822,1.941150342
*CC(*)c1ccc(OCCCC)cc1,,10.17812607,-341134.3287,1.22818369,-8.192081736,1.986044338
*CC(*)c1ccc(Oc2ccccc2)cc1,24.791,10.14124519,-387474.6383,1.570144721,-8.553652013,1.587593176
*CC(*)c1ccc(S(=O)(=O)O)cc1,,10.59490036,-586735.154,5.6378331,-9.887368353,0.707532007
*CC(*)c1ccc(S(=O)(=O)O[Li])cc1,18.762,8.732364277,-591140.0357,5.736898614,-9.307973452,-0.575609175
*CC(*)c1ccc(S(=O)(=O)O[Na])cc1,19.07,7.953750607,-688267.2196,7.568755244,-8.946549296,-0.992798689
*CC(*)c1ccc([N+](=O)[O-])cc1,16.256,9.747268113,-323578.5733,5.067308168,-9.901064213,-0.1537961
*CC(*)c1ccc([SiH](C)C)cc1,21.454,10.60583393,-427011.8292,0.774781406,-8.974179335,1.631654596
*CC(*)c1ccc([Si](C)(C)C)cc1,23.128,10.63369024,-451705.2336,0.361254111,-8.910907477,1.72278276
*CC(*)c1ccc([Si](C)(C)O)cc1,21.671,10.59095916,-474276.6279,1.810242818,-9.052828287,1.538130872
*CC(*)c1ccc2c(c1)OCO2,16.318,10.01479257,-313550.3294,0.529854118,-8.089039239,1.925753326
*CC(*)c1ccc2ccccc2c1,21.25,9.106956222,-291651.6499,0.414365829,-8.181769627,0.925186595
*CC(*)c1cccc(-c2ccc(-c3ccccc3)cc2)c1,,9.094328568,-485332.1377,0.339090422,-8.242486286,0.851842282
*CC(*)c1cccc(C)c1,,10.88853511,-219868.8473,0.313881669,-8.857217829,2.031317281
*CC(*)c1cccc(C)n1,14.915,10.61626465,-229941.317,1.461229154,-9.14855097,1.467713683
*CC(*)c1cccc(CC)c1,,10.87785199,-244551.7028,0.279743327,-8.86996272,2.007889269
*CC(*)c1cccc(Cl)c1,,10.76144784,-483627.0505,2.203240599,-9.160220835,1.601227007
*CC(*)c1cccc(F)c1,,10.82728433,-257485.8926,1.761497506,-9.147612738,1.679671589
*CC(*)c1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1,,8.640157166,-569446.4054,0.436110844,-7.138169367,1.501987799
*CC(*)c1cccc(NC(C)=O)c1,,10.18407263,-325790.0027,3.066828553,-8.422399128,1.761673505
*CC(*)c1cccc(O)c1,14.425,10.40992415,-242412.1619,1.610007081,-8.484813688,1.925110463
*CC(*)c1cccc(OC(C)=O)c1,,10.94241941,-338256.5109,1.296863905,-9.111632509,1.830786896
*CC(*)c1cccc2c1OCO2,16.205,10.1691412,-313551.6702,0.617155469,-8.185974609,1.983166591
*CC(*)c1cccc2ccccc12,,9.024275527,-291650.4954,0.43735833,-8.140593314,0.883682213
*CC(*)c1ccccc1,,11.04369643,-195184.0616,0.311028042,-9.044178968,1.99951746
*CC(*)c1ccccc1C,,10.88024705,-219868.5672,0.539298264,-8.848667029,2.031580018
*CC(*)c1ccccc1C(=O)N(C)C,,10.70738558,-350463.0302,3.484592023,-9.039944104,1.667441476
*CC(*)c1ccccc1C(=O)NC,,10.5076904,-325787.2331,3.344726862,-9.157539804,1.350150593
*CC(*)c1ccccc1C(=O)Nc1ccccc1,,9.545992915,-446177.6254,3.079860423,-8.527167645,1.01882527
*CC(*)c1ccccc1C(=O)O,16.482,10.0531402,-313582.8375,1.301685648,-9.32850902,0.724631183
*CC(*)c1ccccc1C(=O)OC,,10.08555168,-338255.15,1.263410337,-9.239076511,0.846475168
*CC(*)c1ccccc1C(=O)OC(C)C,,10.18696733,-387614.4616,2.587557454,-9.194953768,0.992013563
*CC(*)c1ccccc1C(=O)OCC,,10.07816024,-362940.9637,1.221955155,-9.224326084,0.853834154
*CC(*)c1ccccc1C(=O)OCC(C)C,,10.13299505,-412307.9964,1.124217121,-9.231056709,0.901938338
*CC(*)c1ccccc1C(=O)OCCC,,10.24926957,-387623.8172,1.734985819,-9.265538715,0.983730859
*CC(*)c1ccccc1C(=O)OCCC(C)C,,10.27305753,-436989.9201,2.005744574,-9.258053086,1.015004446
*CC(*)c1ccccc1C(=O)OCCCC,,10.29932795,-412305.8603,1.734956106,-9.260933222,1.038394729
*CC(*)c1ccccc1C(=O)OCCCCC,,10.16523018,-436988.5481,1.505407388,-9.249528059,0.915702119
*CC(*)c1ccccc1C(=O)OCCCCCC,,10.33402466,-461671.7572,2.039481053,-9.267035894,1.066988766
*CC(*)c1ccccc1C(=O)OCCN(C)C,,9.637232748,-447046.426,1.77520466,-8.741108332,0.896124416
*CC(*)c1ccccc1C(=O)Oc1ccccc1,,10.04742456,-458643.8179,1.30881661,-9.289909411,0.757515146
*CC(*)c1ccccc1C(F)(F)F,15.513,10.71443783,-406786.4438,2.440889506,-9.50526955,1.209168278
*CC(*)c1ccccc1CC,,10.85558112,-244551.1243,0.481348503,-8.851768384,2.003812734
*CC(*)c1ccccc1COC,,10.7973936,-291762.8281,1.250644614,-8.976736781,1.820656818
*CC(*)c1ccccc1COC(C)C,,10.84963538,-341134.7555,1.297852602,-8.988231011,1.861404371
*CC(*)c1ccccc1COCC,,10.8109387,-316447.1473,1.428317419,-8.912719408,1.898219293
*CC(*)c1ccccc1COCCC,,10.80709412,-341129.733,1.446655619,-8.908826336,1.898267786
*CC(*)c1ccccc1COCCC(C)C,,10.84255196,-390496.9734,1.425112,-8.912053418,1.930498538
*CC(*)c1ccccc1COCCCC,,10.7945275,-365814.6886,0.856082514,-9.020859634,1.773667862
*CC(*)c1ccccc1COCCCCC,,10.83942201,-390493.935,1.427229674,-8.910169106,1.929252901
*CC(*)c1ccccc1COCCc1ccccc1,,10.6987486,-461515.4178,1.580148796,-8.852716194,1.846032403
*CC(*)c1ccccc1COCc1ccccc1,,10.75329712,-436834.5112,1.516773138,-8.876378069,1.876919046
*CC(*)c1ccccc1Cl,,10.78646357,-483627.4012,1.697210112,-9.154827682,1.631635885
*CC(*)c1ccccc1F,,10.86357709,-257486.6003,1.222530874,-9.121368002,1.742209089
*CC(*)c1ccccc1O,14.349,10.41215344,-242412.4166,1.688592593,-8.464410869,1.94774257
*CC(*)c1ccccc1OC,,10.38488301,-267085.3068,1.340907137,-8.354399771,2.030483243
*CC(*)c1ccccc1OC(C)=O,18.018,10.98850018,-338257.5044,1.584127389,-9.146535607,1.841964572
*CC(*)c1ccccn1,,10.84772128,-205254.3894,1.805794833,-9.413790403,1.433930872
*CC(*)c1cccs1,,10.52800676,-396472.4022,0.668079959,-8.705575981,1.822430782
*CC(*)c1ccncc1,12.877,11.14679147,-205252.9462,2.648812986,-9.651731429,1.495060041
*CC(*)c1nc(C)nc(C)n1,15.161,11.01598555,-274778.1719,0.11186844,-9.903409018,1.112576533
*CC(*)c1nc(N)nc(N)n1,14.632,10.95770022,-294945.027,1.736444102,-8.958907664,1.998792557
*CC(*)c1nnn[nH]1,9.193,12.52097788,-211516.3178,5.839058484,-10.66259484,1.858383037
*CC(*)n1c(C)c(C)c2ccccc21,22.23,9.352827636,-327161.9135,2.546784689,-7.507594722,1.845232914
*CC(*)n1c2ccc(Cl)cc2c2cc(Cl)ccc21,30.567,8.525757726,-951149.322,4.86689461,-8.018789494,0.506968233
*CC(*)n1c2ccccc2c2ccccc21,,8.805351546,-374264.605,1.838960884,-7.727818226,1.07753332
*CC(*)n1cc2ccccc2n1,,9.071733648,-287848.5595,2.758050679,-7.946431511,1.125302137
*CC(*)n1ccc2ccccc21,18.385,9.524576295,-277790.4009,2.401081158,-7.810986233,1.713590062
*CC(*)n1ccnc1,,11.25951161,-191395.2839,4.18309136,-8.702960659,2.556550953
*CC(*)n1cncn1,,12.24590693,-201464.8972,3.356762269,-9.853216097,2.392690832
*CC(*)n1nnc2ccccc21,16.774,9.73804628,-297914.2438,4.123716359,-8.886051826,0.851994453
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*CC(=O)C(*)C,7.662,11.45944109,-145949.4022,2.810141712,-9.469061179,1.990379914
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*CC(=O)C(*)Cc1ccc2c(c1)OCO2,19.874,9.933991081,-409388.5794,2.266053651,-8.067029305,1.866961776
*CC(=O)C(*)c1ccc(C)cc1,17.732,10.6800735,-291021.7579,2.378410598,-8.770694562,1.90937894
*CC(=O)C(*)c1ccc(F)cc1,,10.38022733,-328639.2137,2.473930526,-9.0993381,1.280889234
*CC(=O)C(*)c1cccc(C)c1,,10.45870176,-291022.8593,3.126958555,-8.985242863,1.473458893
*CC(=O)C(*)c1ccccc1,15.584,10.55449307,-266338.0119,2.741314763,-9.10491587,1.449577203
*CC(=O)C1CCC(*)C(=O)C1,14.164,10.80551143,-290399.6359,3.354661083,-9.321323571,1.484187864
*CC(=O)C1CCC(*)C1=O,12.391,10.91875238,-265717.1523,2.72394308,-9.581811087,1.336941296
*CC(=O)CC(*)c1ccco1,14.39,10.47790657,-289624.7366,2.998881926,-8.582432515,1.895474058
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*CC(=O)O*,4.785,13.16720416,-143828.8632,1.6051579,-10.48224736,2.684956797
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*CC(=O)OC(=O)COc1cccc(O*)c1,19.976,10.07406939,-479174.6949,3.019627359,-8.664549786,1.4095196
*CC(=O)OC(=O)c1cccc(O*)c1,17.63,9.408865864,-407279.8977,4.993845287,-9.024751976,0.384113888
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*CC(C)(C)CS(*)(=O)=O,,12.84331775,-468476.7968,4.779494976,-10.74714985,2.096167903
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*CC(C)(CO*)COCCC#N,16.079,12.4457778,-325888.8955,5.381451211,-10.13012691,2.315650886
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*CC(C)C(*)(C)C,,13.79174107,-148845.5946,0.104185248,-10.95243723,2.839303836
*CC(C)C(=O)N*,8.933,11.91462546,-180719.8212,3.66154155,-9.469767044,2.444858411
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*CC(CC)(CO)CO*,12.175,12.0117494,-243292.4334,3.38448649,-9.591463804,2.4202856
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*CC(COc1ccc(O*)cc1)OC(C)=O,21.607,9.785841755,-457386.9593,1.34730618,-8.070546184,1.715295571
*CC(COc1ccc2ccccc2c1)O*,24.617,9.035911749,-410778.0226,1.210305818,-8.106124716,0.929787033
*CC(COc1cccc2ccccc12)O*,24.224,8.934029107,-410779.212,1.438617016,-8.009093266,0.924935841
*CC(COc1ccccc1)O*,,10.47912239,-314312.0725,1.593183982,-8.672204169,1.806918224
*CC(COc1ccccc1C(C)C)O*,,10.37588747,-388362.4004,1.41967212,-8.504221776,1.87166569
*CC(COc1ccccc1C)O*,,10.46638998,-338997.8302,1.41143135,-8.527899008,1.938490969
*CC(COc1ccccc1Cl)O*,,10.18874175,-602749.5373,3.153078955,-8.710255475,1.478486276
*CC(CS(=O)(=O)C(C)C)O*,15.252,12.50972066,-540394.8682,4.162221795,-10.23008286,2.279637806
*CC(CS(=O)(=O)CC)O*,13.58,12.58017004,-515713.857,4.612042263,-10.37579155,2.204378495
*CC(CS(=O)(=O)CCC)O*,15.272,12.47204363,-540395.4778,4.979418542,-10.22279909,2.249244542
*CC(CS(=O)(=O)CCCC)O*,16.792,12.69156562,-565080.0665,2.932155289,-10.40384292,2.287722708
*CC(CS(=O)(=O)CCCCC)O*,18.955,12.64987055,-589762.3023,5.064857846,-10.42622495,2.223645601
*CC(CS(C)(=O)=O)O*,11.759,12.64904157,-491029.9763,4.952061195,-10.52465939,2.124382181
*CC(CSC(C)C)O*,14.809,11.40663373,-445976.5475,2.352364393,-8.920905322,2.485728409
*CC(CSC)O*,11.235,10.91015947,-396605.2296,2.461379948,-8.405498389,2.504661078
*CC(CSCC)O*,13.107,10.91048519,-421290.3839,2.349226646,-8.381706569,2.528778623
*CC(CSCCC)O*,14.897,11.05022863,-445972.1894,3.17201813,-8.525903985,2.524324646
*CC(CSCCCC)O*,16.72,11.0385427,-470653.5159,2.251407599,-8.614354828,2.424187872
*CC(CSCCCCC)O*,18.331,10.86732545,-495338.2549,2.425027604,-8.406977147,2.460348303
*CC(C[N-][N+]#N)(C[N-][N+]#N)CO*,16.993,11.09582707,-376798.7055,1.389664024,-9.770793908,1.325033157
*CC(C[N-][N+]#N)O*,9.871,11.27421402,-224725.8214,1.834118817,-9.596019734,1.678194281
*CC(Cc1ccccc1)S(*)(=O)=O,19.109,10.99819577,-564182.0809,4.925532671,-9.575489979,1.422705787
*CC(Cl)(C#N)C1C=CC(*)CC1,17.541,11.09542311,-543047.9688,3.715822713,-9.776366671,1.31905644
*CC(Cl)C(Cl)C(*)Cl,12.987,12.84719751,-964809.6766,1.858143978,-11.01581134,1.831386178
*CC(F)(F)/C(F)=C(/*)Cl,9.446,11.60528003,-574052.1322,1.997893219,-9.986342745,1.61893729
*CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O*,,12.26194817,-1481182.106,3.553161793,-11.33133254,0.930615631
*CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCC(=O)O*,,12.80757296,-982788.0062,2.142473812,-10.52252445,2.285048514
*CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)O*,14.74,13.82622979,-812892.7444,0.852455182,-11.34803864,2.478191142
*CC(F)(F)C(F)(F)C(F)(F)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O*,,12.49544107,-1331895.323,4.675359059,-11.39477891,1.100662156
*CC(F)(F)C(F)(F)C(F)(F)COc1c(F)c(F)c(O*)c(F)c1F,20.915,10.71974686,-986680.1001,4.090943195,-9.104348277,1.615398587
*CC(F)(F)C1(F)C(*)CC(O)(C(F)(F)F)C1(F)F,14.662,14.0474378,-743123.4168,1.0144969,-11.44399575,2.603442051
*CC(F)(F)CC(*)(C(F)(F)F)C(F)(F)F,11.395,14.96907901,-647295.215,3.23968842,-12.33760399,2.631475016
*CC(NC=O)C(c1ccccc1)C(*)(C#N)C(=O)OC,,10.85584238,-551456.2118,4.127242921,-9.482345988,1.373496393
*CC(O)C(O)COC(=O)O*,11.777,12.53433884,-359558.6728,2.319074417,-10.1436087,2.390730137
*CC(O)CCCCC(O)CN(*)c1ccc(N(C)C)cc1,32.839,9.229231009,-556588.3206,2.235898581,-7.348471887,1.880759121
*CC(O)CN(*)c1cc(C)c(/N=N/c2ccc(C#N)cc2)c(C)c1,,7.955129228,-622904.5156,5.015549751,-7.732758981,0.222370247
*CC(O)CN(*)c1cc(C)c(/N=N/c2ccc(Cl)cc2)c(C)c1,,7.568296682,-853450.0391,4.419125724,-7.629700577,-0.061403895
*CC(O)CN(*)c1ccc(/N=N/c2ccc(C#N)cc2)cc1,,7.357526406,-573558.7142,8.571292517,-7.86950311,-0.511976704
*CC(O)CN(*)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,,7.632524631,-804080.4525,6.913584561,-7.626787768,0.005736863
*CC(O)CN(*)c1ccccc1,17.836,9.9989439,-301844.7807,1.797982094,-8.111722198,1.887221702
*CC(O)CO*,7.064,12.5452448,-169245.2282,2.622914742,-10.0054882,2.539756594
*CC(O)COc1c(C)cc(C(C)(C)c2cc(C)c(O*)c(C)c2)cc1C,40.707,9.962578559,-679402.2075,2.459926937,-8.078579859,1.883998701
*CC(O)COc1c(Cl)cc(C(C)(C)c2cc(Cl)c(O*)c(Cl)c2)cc1Cl,,9.773563352,-1734426.275,2.236531183,-8.932835904,0.840727448
*CC(O)COc1ccc(C(C)(C)c2ccc(O*)cc2)cc1,,9.861325755,-580658.6136,2.177520839,-8.152654442,1.708671313
*CC(O)COc1ccc(C(C)(CC)c2ccc(O*)cc2)cc1,,9.846993183,-605342.4413,2.329288765,-8.244384819,1.602608364
*CC(O)COc1cccc(O*)c1,17.826,10.48226869,-361538.2024,2.276779458,-8.482598359,1.999670327
*CC(O*)C(C)(C)C,11.581,12.72550039,-196072.5099,1.565619007,-10.00819576,2.717304634
*CC(O*)C(C)C,9.887,12.75002631,-171387.9046,1.570645008,-10.11647845,2.63354786
*CC(O*)C(F)(F)F,6.555,13.78731156,-308942.118,1.635315907,-11.05580052,2.731511041
*CC(O*)C1CC(F)(F)C1(F)F,11.228,13.21010633,-444513.9259,3.382889418,-10.71314057,2.496965758
*CC(O*)c1ccccc1,,11.0300396,-242407.9934,1.71835397,-9.037043305,1.992996294
*CC(O*)c1ccco1,11.394,11.1060263,-241010.9178,1.995979785,-8.816893441,2.289132861
*CC(OC(C)=O)C1C(=O)OC(=O)C1*,15.496,12.08327875,-431353.1598,5.547874761,-10.5765381,1.506740645
*CC(OC(C)C)C1C(=O)OC(=O)C1*,16.967,12.04935883,-409550.7415,5.552233577,-10.28854649,1.760812338
*CC(OC)C(C(=O)O)C(*)C(=O)O,14.924,12.55798743,-408174.1812,2.226670543,-10.03816444,2.519822994
*CC(OC)C(C(=O)OC)C(*)C(=O)OC,18.192,12.22066575,-457520.2188,2.314967333,-9.713108445,2.507557308
*CC(OC)C1(C)C(=O)OC(=O)C1(*)C,16.872,12.09285747,-409548.7454,5.571751386,-10.26910422,1.82375325
*CC(OC)C1C(=O)OC(=O)C1*,13.604,11.98982736,-360177.4967,4.64486255,-10.39648719,1.593340173
*CC(OC)C1CN(c2ccc(N(C)C)cc2)CC1*,,9.077071227,-483914.3617,3.076780114,-6.841460677,2.23561055
*CC(OC=O)C(COC(=O)O*)OC=O,15.74,12.94278096,-501875.5307,1.53766054,-10.84097446,2.101806506
*CC(OCC)C(C#N)(C#N)C(*)(C#N)C(=O)OC,21.692,11.86168515,-512873.0955,2.108350236,-10.68090668,1.180778466
*CC(OCC)C1C(=O)OC(=O)C1*,15.297,11.99557132,-384865.0243,5.159864238,-10.28142783,1.714143488
*CC(OO*)c1ccc(C)cc1,17.425,10.76136123,-314260.7548,1.682288798,-8.997290601,1.764070628
*CC(S*)C(C)(C)C,13.802,11.37140161,-398751.6973,1.745880838,-9.016799579,2.354602029
*CC(S*)C(C)C,12.063,11.4565427,-374068.2045,1.788486351,-9.041719514,2.414823189
*CC(S*)c1ccccc1,16.736,10.4707501,-445089.2188,1.660605616,-8.880649658,1.59010044
*CC(SS*)c1ccccc1,19.455,10.09413005,-694995.6099,2.222358922,-8.978632918,1.115497134
*CC(c1ccccc1)C(C(=O)O)C(*)C(=O)O,22.208,10.96695578,-481349.5142,1.686569968,-9.330765297,1.636190479
*CC(c1ccccc1)C(C(=O)O)C(*)C(=O)OCCCCCCCC,36.413,11.00695455,-678800.1377,2.903272369,-9.075209518,1.931745031
*CC(c1ccccc1)C1C(=O)NC(=O)C1*,21.772,10.94094695,-420886.0811,2.268630763,-9.429114877,1.511832068
*CC(c1ccccc1)C1C(=O)OC(=O)C1*,20.863,10.83087195,-433350.6515,4.857742407,-9.576242382,1.254629572
*CC(c1ccccc1)S(*)(=O)=O,,10.80536988,-539497.5175,4.2865449,-9.523746422,1.281623459
*CC(c1ccccc1)c1ccc(*)cc1,,10.59524118,-340254.7866,0.138485521,-8.819612762,1.775628423
*CC(c1ccccn1)C(c1ccccc1)C(*)c1ccccn1,,10.20460805,-554834.0082,3.561951749,-8.878902904,1.325705143
*CC/C(C)=C(/*)C,,11.62297909,-148075.0019,0.189239145,-8.850098181,2.772880913
*CC/C(C)=C(/*)Cl,11.053,11.50810537,-411834.9903,2.131874738,-9.176112334,2.331993036
*CC/C(Cl)=C(/*)Cl,11.198,11.22164438,-675591.6056,0.933872842,-9.472166319,1.749478064
*CC/C=C(/*)C,,11.97149951,-123389.6291,0.241183398,-9.193199417,2.778300093
*CC/C=C(/*)C(C)(C)C,,11.80306722,-197437.6759,0.209646007,-9.22013433,2.582932893
*CC/C=C(/*)C(C)C,,11.82015604,-172753.3818,0.126686544,-9.213928342,2.606227702
*CC/C=C(/*)CCC,,11.74603441,-172755.3397,0.191473713,-9.203853611,2.542180803
*CC/C=C(/*)CCCCCCC,,11.64525123,-271484.9313,0.263661123,-9.178664734,2.466586494
*CC/C=C(/*)CCCCCCCCCC,,11.78427022,-345530.7365,0.227637213,-9.151389063,2.632881153
*CC/C=C(/*)Cl,9.325,11.71784342,-387149.0857,1.8547742,-9.506465189,2.211378234
*CC/C=C(/*)c1ccccc1,,10.00883199,-243778.4441,0.324176757,-8.611770447,1.397061541
*CC1(*)CC(=O)N(c2ccccc2)C1=O,20.201,10.69353287,-396199.107,1.637733698,-9.177863389,1.515669478
*CC1(*)CC(=O)OC1=O,9.512,12.11963982,-263595.788,4.555201712,-10.62917613,1.490463685
*CC1(*)CCC(C)CC1,,13.52712696,-197462.2763,0.020589225,-10.47570468,3.051422283
*CC1(*)CCCCC1,,13.53973067,-172777.8019,0.09477272,-10.55004861,2.989682062
*CC1(*)OCC(c2ccccc2)O1,17.961,10.97313726,-338237.09,1.070033809,-9.157262416,1.815874845
*CC1(C(=O)O)COCC(*)(C(=O)O)C1,15.816,12.0121708,-432103.8802,2.736340922,-9.836232063,2.175938736
*CC1(C)CC(*)(C)C(=O)OC1=O,14.746,11.94448215,-337645.0577,5.375871315,-10.47048565,1.473996499
*CC1(CO*)CC2C=CC1C2,15.062,11.58888247,-267826.3916,1.520853385,-8.992896042,2.595986429
*CC1(CO*)CC2CCC1C2,15.259,12.80334345,-268602.9165,1.34812303,-10.08394853,2.719394916
*CC1(CO*)CC2CCC1CC2,16.858,12.49736133,-293289.7706,1.643562085,-9.813613105,2.683748228
*CC1(CO*)CC=C(C)CC1,16.037,11.40274021,-268599.5884,1.751118726,-8.99760349,2.40513672
*CC1(CO*)CC=CCC1,14.155,11.77638556,-243913.193,1.330626622,-9.115876388,2.660509169
*CC1(CO*)CCC(C)CC1,16.084,12.63910707,-269362.3885,1.571559895,-9.92749368,2.711613388
*CC1(CO*)CCCCC1,14.263,12.65042252,-244683.9139,1.713005196,-9.947722111,2.702700413
*CC1CC(*)(C)C(=O)OC1=O,13.075,12.05129876,-312961.0497,5.325977794,-10.52658262,1.524716137
*CC1CC(*)C(=O)OC1=O,11.313,12.03542425,-288276.3859,5.327440679,-10.55198038,1.483443877
*CC1CC(*)CC(O)C1,12.603,12.75960537,-220001.6367,1.555989951,-9.971807718,2.787797649
*CC1CC(*)OC(C)O1,11.552,12.40025838,-242531.4619,1.906049265,-9.617528804,2.782729581
*CC1CC(*)OC(CCC)O1,15.194,12.34704638,-291897.3835,2.076496829,-9.545969842,2.801076541
*CC1CC(*)OCO1,9.746,12.41267639,-217842.9193,2.056093929,-9.580274367,2.832402026
*CC1CC1CNC(=O)C1CC1C(=O)N*,20.024,11.3056388,-408504.681,4.175438364,-9.113381916,2.192256884
*CC1CC1CO*,9.353,12.80218162,-170604.6317,1.549209496,-9.90100375,2.901177869
*CC1CCC(*)C1,,13.92532149,-148088.5512,0.07916743,-11.06308141,2.862240087
*CC1CCC(CNC(=O)CCCCC(=O)N*)CC1,,11.85623961,-508031.5822,0.969211149,-9.409618481,2.446621134
*CC1CCC(CNC(=O)CCCCCCC(=O)N*)CC1,,11.90741666,-557401.3794,1.079692842,-9.449909464,2.457507197
*CC1CCC(CNC(=O)CCCCCCCC(=O)N*)CC1,32.43,11.73823217,-582079.963,6.65558868,-9.25595068,2.482281489
*CC1CCC(COC(=O)C(=O)O*)CC1,18.97,11.03096436,-434232.0926,1.185145912,-10.28421824,0.746746118
*CC1CCC(COC(=O)CCCC(=O)O*)CC1,,12.76117353,-508295.8389,1.110137931,-10.25067801,2.510495526
*CC1CCC(COC(=O)CCCCCC(=O)O*)CC1,,12.59783567,-557660.0783,1.776278276,-10.17019617,2.427639499
*CC1CCC(COC(=O)CCCCCCCC(=O)O*)CC1,31.504,12.78309634,-607028.7776,2.330360772,-10.18971711,2.593379236
*CC1CCC(COC(=O)CCCCCCCCC(=O)O*)CC1,33.047,12.60806098,-631712.1093,1.822747018,-10.17591669,2.432144289
*CC1CCC(COC(=O)CCCCCCCCCCC(=O)O*)CC1,36.641,12.7581463,-681070.8842,2.217222259,-10.26325617,2.494890136
*CC1CCC(COC(=O)O*)CC1,,13.51366169,-363082.9865,1.006019941,-10.80123624,2.712425446
*CC1CCC(COC(=O)c2cccc(C(=O)O*)c2)CC1,,10.24351731,-579319.6961,2.613649762,-9.887039977,0.356477333
*CC1CCC(COCO*)CC1,16.994,13.02010347,-316583.1645,0.543676493,-10.16050446,2.859599007
*CC1CCC(CSCS*)CC1,21.866,10.69177138,-721949.8837,2.245667526,-8.691154155,2.00061723
*CC1CCCC(*)(CO)C1=O,14.459,11.02973698,-291158.2635,3.327078436,-9.511751818,1.517985165
*CC1CCCC(CC(=O)N*)C1,17.053,11.87683822,-303385.3761,3.658208527,-9.476546928,2.400291288
*CC=C1c2ccccc2C(*)c2ccccc21,27.365,9.353052118,-388106.8762,0.447680734,-8.278993575,1.074058543
*CCC(*)(C)c1ccccc1,17.29,11.01249715,-244549.8757,0.304975153,-9.024589468,1.987907678
*CCC(*)=O,,11.46648841,-121259.7371,2.751005296,-9.731577051,1.734911362
*CCC(*)O,6.414,13.00218434,-122017.7434,1.701380601,-10.11896659,2.883217751
*CCC(*)OC(C)=O,10.066,13.02422837,-217869.6719,1.686695337,-10.29038235,2.733846025
*CCC(=O)N(*)C,8.985,12.1409994,-180714.85,3.664141004,-9.552721917,2.588277478
*CCC(=O)N*,7.174,12.28204781,-156037.3146,3.660609781,-9.665988526,2.616059281
*CCC(=O)NCC(=O)N*,12.276,11.92815138,-286641.3839,2.870397233,-9.555823369,2.372328006
*CCC(=O)NCCC(=O)NCC(=O)N*,18.949,11.05013785,-441931.6053,7.811061465,-8.978384685,2.071753161
*CCC(=O)O*,6.513,12.77382063,-168511.0634,1.667718783,-10.35318393,2.420636692
*CCC(=O)OC(=O)CCC1CCC(*)O1,19.083,11.227524,-434223.0981,4.081727216,-9.559402912,1.668121084
*CCC(=O)OC(=O)CCc1ccc(*)o1,,10.34160713,-432703.848,3.083799105,-8.720397277,1.621209856
*CCC(=O)OC(=O)CCc1ccc(*)s1,21.131,10.46622454,-635388.3775,2.9612555,-8.914983457,1.551241081
*CCC(=O)OCCC1(*)OCCO1,15.985,12.75107165,-385602.0352,2.853384759,-9.949916346,2.801155302
*CCC(=O)Oc1ccc(OC(=O)CCN2CCN(*)CC2)cc1,,9.947093904,-648784.844,0.840507265,-8.329833299,1.617260605
*CCC(C#N)C/C(C)=C(/*)C,16.371,11.51210211,-255361.9081,3.575956873,-9.130994267,2.38110784
*CCC(C(=O)OC)C(*)C(=O)OC,15.939,12.73168435,-385621.9445,1.31254235,-10.13042962,2.601254737
*CCC(C(=O)OCC)C(*)C(=O)OCC,,12.42712507,-434992.7533,2.975837388,-10.13263283,2.294492244
*CCC(C)(C)C(*)(C)C,14.35,13.53835727,-198210.3479,0.035835725,-10.67842294,2.859934332
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*CCCOC(=O)c1ccc(O*)cc1,19.386,9.954822794,-385487.8032,0.943675812,-8.851017528,1.103805266
*CCCOC(=O)c1cccc(-c2cccc(C(=O)O*)c2)c1,,9.446327299,-601733.6325,2.770496264,-8.944207348,0.502119952
*CCCOC(=O)c1cccc(C(=O)O*)c1,21.301,10.24678869,-456659.6676,2.563880247,-9.88778774,0.35900095
*CCCOC(=O)c1ccccc1-c1ccccc1C(=O)O*,,9.643842617,-601728.5798,3.073458285,-9.072821444,0.571021173
*CCCP(*)(=S)c1ccccc1,22.392,9.494873686,-684395.8613,5.185784566,-8.588581239,0.906292446
*CCCS(*)(=O)=O,,13.15560925,-419108.3302,4.850799069,-10.92276633,2.232842923
*CCCS(*)=O,9.136,11.25390485,-371888.4668,3.969839353,-9.070042042,2.183862804
*CCCS*,8.545,11.44871792,-324700.7625,1.775878798,-9.090865094,2.357852827
*CCCSC(=O)CCC(=O)S*,19.225,10.97164166,-766289.0074,1.97642344,-9.458498961,1.513142696
*CCCSC(=O)CCCCC(=O)S*,23.304,11.17963928,-815655.0047,1.740538238,-9.529756193,1.649883087
*CCCSS*,11.596,10.32054076,-574606.0814,2.05426796,-9.234287663,1.086253098
*CCC[Si](*)(C)C,13.029,13.04665498,-306622.4599,0.519004843,-10.3006397,2.746015287
*CCC[Si](*)(C)c1ccccc1,21.038,10.84126073,-427007.6596,0.570055674,-9.259272006,1.581988728
*CCCc1ccc(CCCOC(=O)c2ccc(C(=O)O*)cc2)cc1,,8.871384699,-675782.1148,0.955413202,-8.896433592,-0.025048893
*CCCc1nc2cc3sc(*)nc3cc2s1,27.327,8.980391135,-835537.335,1.016133418,-8.464179875,0.51621126
*CCN(*)C,7.148,11.76648053,-109540.6994,0.974458241,-8.733274004,3.033206528
*CCN(*)C(=O)C(C)(C)C,14.215,11.84555126,-254766.5271,3.489506351,-9.388619785,2.45693147
*CCN(*)C(=O)C(C)C,12.491,11.90283273,-230083.729,3.406448676,-9.442338439,2.46049429
*CCN(*)C(=O)C(Cl)(Cl)Cl,14.622,11.31895171,-1046026.522,3.680737236,-10.24961034,1.069341364
*CCN(*)C(=O)C(Cl)Cl,13.305,9.560270172,-757567.4765,2.831028408,-10.24659485,-0.68632468
*CCN(*)C(=O)C(F)(F)C(F)(F)F,11.179,12.27758973,-516914.524,4.228928085,-10.34326046,1.934329263
*CCN(*)C(=O)C1CC1,12.165,12.10677284,-229306.7819,3.524100391,-9.454233017,2.652539822
*CCN(*)C(=O)C1CCCCC1,17.078,11.95004343,-303374.706,3.499522279,-9.428539406,2.52150402
*CCN(*)C(=O)CC,10.75,12.00273554,-205399.7981,3.463424752,-9.484984944,2.517750598
*CCN(*)C(=O)CC(C)C,14.365,12.06792316,-254766.2459,3.457279224,-9.471766938,2.596156222
*CCN(*)C(=O)CCC,12.579,12.00161705,-230082.3196,3.375866005,-9.455480468,2.546136578
*CCN(*)C(=O)CCC(=O)OC,15.126,12.13358806,-348471.1968,2.284528157,-9.610904218,2.52268384
*CCN(*)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,12.1714386,-1461998.952,4.159375366,-9.854412853,2.317025746
*CCN(*)C(=O)CCCC,14.384,12.01171274,-254765.1677,3.433313879,-9.45318973,2.55852301
*CCN(*)C(=O)CCCCC,16.153,12.00368,-279447.4735,3.416349618,-9.456074928,2.547605071
*CCN(*)C(=O)CCCCCC,17.869,11.97201618,-304130.0361,3.31220563,-9.444881924,2.527134252
*CCN(*)C(=O)CCCCCCCCCCCC,28.521,12.01189694,-452224.2893,3.298525381,-9.482355785,2.52954116
*CCN(*)C(=O)CCCCCCCCCCCCCC,32.117,11.99287217,-501590.224,3.407158325,-9.443453059,2.549419109
*CCN(*)C(=O)CCCCCCCCCCCCCCC,33.973,12.08464057,-526269.604,3.222768009,-9.47921234,2.605428226
*CCN(*)C(=O)CCCCCO,16.643,11.915547,-326668.2963,3.117423539,-9.502674348,2.41287265
*CCN(*)C(=O)CO,9.59,11.82633788,-227939.1223,3.056437277,-9.426350514,2.399987369
*CCN(*)C(=O)CSC,,11.43099856,-455299.9356,3.4781875,-9.031381945,2.399616617
*CCN(*)C(=O)Cc1ccc(C(F)(F)F)cc1,20.739,10.59540086,-537389.9893,4.024495716,-9.5376493,1.057751558
*CCN(*)C(=O)c1c(F)c(F)c(F)c(F)c1F,17.477,10.592498,-612583.3236,3.87832474,-9.835132597,0.757365402
*CCN(*)C(=O)c1c(F)c(F)cc(F)c1F,17.37,10.21573901,-550292.3318,3.526860285,-9.577394897,0.638344116
*CCN(*)C(=O)c1c(F)cc(F)c(F)c1F,17.381,10.54465382,-550292.9789,3.06023647,-9.641393527,0.903260298
*CCN(*)C(=O)c1c(F)cc(F)cc1F,17.298,10.71007065,-488002.2128,3.502036911,-9.605166669,1.104903976
*CCN(*)C(=O)c1c(F)ccc(F)c1F,17.291,10.38187237,-487997.5549,4.466257835,-9.562970201,0.818902166
*CCN(*)C(=O)c1c(F)cccc1F,17.231,10.58777997,-425702.1078,3.961652964,-9.537262773,1.0505172
*CCN(*)C(=O)c1cc(F)c(F)c(F)c1,17.421,10.39075126,-487998.06,4.059838721,-9.749067963,0.641683295
*CCN(*)C(=O)c1cc(F)c(F)c(F)c1F,17.492,10.29095484,-550294.0058,3.041230762,-9.821631493,0.469323349
*CCN(*)C(=O)c1cc(F)c(F)cc1F,17.385,10.22338182,-488002.6224,3.674404217,-9.597572579,0.625809244
*CCN(*)C(=O)c1cc(F)cc(F)c1,17.305,10.26990273,-425705.9168,3.495497895,-9.617324836,0.652577891
*CCN(*)C(=O)c1cc(F)cc(F)c1F,17.353,10.06082763,-488002.1876,2.480835968,-9.610059407,0.450768223
*CCN(*)C(=O)c1cc(F)ccc1F,17.283,10.08239829,-425706.4191,3.650420023,-9.477364702,0.605033588
*CCN(*)C(=O)c1ccc(C)cc1,19.377,10.32350371,-325789.2902,3.58936514,-9.14918463,1.17431908
*CCN(*)C(=O)c1ccc(Cl)cc1,,10.17266997,-589546.6964,3.512354123,-9.388984243,0.78368573
*CCN(*)C(=O)c1ccc(F)c(F)c1,17.353,10.39977125,-425702.0782,4.686678307,-9.537063162,0.86270809
*CCN(*)C(=O)c1ccc(F)c(F)c1F,17.397,10.46363853,-487998.9833,1.498633853,-9.754988279,0.708650248
*CCN(*)C(=O)c1ccc(F)cc1,17.289,10.49380039,-363405.6137,3.338470854,-9.40834312,1.085457267
*CCN(*)C(=O)c1ccc(F)cc1F,17.311,10.47984368,-425707.2785,2.240978971,-9.583297709,0.896545973
*CCN(*)C(=O)c1ccc(OC)cc1,,10.03228912,-373005.3095,2.83419082,-8.624969703,1.407319414
*CCN(*)C(=O)c1ccc(OCC=C)cc1,,10.03395366,-421598.3325,2.936041948,-8.638571155,1.395382508
*CCN(*)C(=O)c1ccc(SC(F)(F)F)cc1,22.743,10.16053399,-762603.3076,4.319324544,-9.800121801,0.360412194
*CCN(*)C(=O)c1ccc2ccccc2c1,24.964,8.948803806,-397571.6787,3.519747414,-8.481017679,0.467786127
*CCN(*)C(=O)c1cccc(F)c1,17.267,10.27567975,-363405.3335,2.3837328,-9.428734772,0.846944973
*CCN(*)C(=O)c1cccc(F)c1F,17.299,10.28314089,-425702.6111,1.143236262,-9.591467882,0.691673006
*CCN(*)C(=O)c1ccccc1,17.218,10.5385158,-301104.6156,3.456104971,-9.418851731,1.119664073
*CCN(*)C(=O)c1ccccc1F,17.24,10.3701157,-363407.1646,2.613496786,-9.523556818,0.846558886
*CCN(*)C(=O)c1cccs1,16.488,10.02456451,-502392.6897,3.013899483,-9.205932441,0.818632071
*CCN(*)C(=O)c1ccsc1,,10.48116749,-502392.0921,3.634381168,-9.234318328,1.246849165
*CCN(*)C(C)=O,9.008,12.01459297,-180716.5765,3.589586619,-9.473470327,2.541122641
*CCN(*)CC,8.963,11.76105581,-134225.1975,0.921178261,-8.740993752,3.020062057
*CCN(*)CCOCCOC,15.67,11.74979587,-302698.0666,0.905747979,-8.808324775,2.941471097
*CCN(*)CC[Si](C)(C)C,17.938,11.23211087,-390744.5742,0.858960951,-8.711542638,2.520568236
*CCN(*)Cc1ccccc1,17.047,10.78008006,-254613.0236,0.995789794,-8.812049884,1.968030175
*CCN(C)C(=O)c1ccc(C(=O)N(*)C)cc1,,9.957215439,-456382.2014,1.673488095,-9.259772516,0.697442923
*CCN(CC)C(=O)c1ccc(C(=O)N(*)CC)cc1,,9.965422491,-505751.633,4.207882206,-9.20331977,0.762102721
*CCN(CCCC)C(=O)c1ccc(C(=O)N(*)CCCC)cc1,35.696,9.968054893,-604480.0405,1.426195469,-9.224562246,0.743492647
*CCN(CCOC(=O)Nc1ccc(C)c(NC(=O)O*)c1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,61.732,7.086932416,-1097545.332,9.545921206,-7.798802221,-0.711869805
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*CCN*,,12.09977036,-84863.64228,1.317898089,-9.139699956,2.960070403
*CCN1C(=O)/C(=C\C=C2\SC(=S)N(*)C2=O)SC1=S,42.746,6.814611966,-1405122.07,1.104981636,-8.58290526,-1.768293294
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*CCNC(=O)CCCCC(=O)N*,17.729,12.04130793,-360688.823,1.420542867,-9.476275943,2.56503199
*CCNC(=O)CCCCCCCCC(=O)N*,,11.96428251,-459417.7634,3.50533861,-9.47527857,2.489003939
*CCNC(=O)CCCCCCCCCCCCCCC(=O)N*,35.326,11.86778426,-607514.0222,1.304631066,-9.486726181,2.381058078
*CCNC(=O)Cc1ccc(C(=O)N*)cc1,22.421,9.920234892,-431713.4232,3.482497584,-9.217479075,0.702755818
*CCNC(=O)c1ccc(C(=O)N*)cc1,21.111,9.983970994,-407029.837,0.600232329,-9.554852155,0.429118839
*CCNC(=O)c1ccc(C(C)(CC)c2ccc(C(=O)N*)cc2)cc1,,10.00730078,-650833.6937,6.880292798,-9.080435073,0.926865707
*CCNC(=O)c1ccc(O*)cc1,18.182,10.12631732,-348332.5808,4.611335156,-8.764946028,1.361371292
*CCNC(=O)c1cccc(C(=O)N*)c1,20.937,10.19809417,-407029.0148,5.516127401,-9.529535741,0.66855843
*CCNC(=O)c1cccc(O*)c1,18.013,9.851804438,-348331.7304,3.791250981,-8.778185968,1.07361847
*CCNC(=O)c1ccccc1O*,17.955,10.09942739,-348333.8889,4.786237682,-8.957882229,1.141545162
*CCNS(*)(=O)=O,8.77,13.17355536,-429177.5418,4.079445286,-10.68345487,2.490100489
*CCN[Si](C)(C)N*,13.499,11.28533992,-351487.0747,0.426420371,-8.758777221,2.526562704
*CCO*,4.636,12.99974902,-97334.76448,1.610601323,-10.13659478,2.863154237
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*CCOC(=O)C(=O)O*,9.137,11.15845249,-286889.2714,0.947539944,-10.34163882,0.816813672
*CCOC(=O)C1C2C=CC(C2)C1C(=O)O*,19.541,11.54856202,-457393.3418,1.082474848,-9.421704548,2.126857473
*CCOC(=O)C1CCC(C(=O)O*)CC1,18.678,12.23892508,-434250.3634,2.145439942,-9.971229819,2.267695262
*CCOC(=O)CC(=O)O*,10.752,12.90264831,-311582.3374,2.079099987,-10.51535331,2.387294995
*CCOC(=O)CC(C)O*,12.509,12.66813482,-289777.6371,2.640977172,-10.22805615,2.440078666
*CCOC(=O)CCC(=O)O*,12.506,12.80889451,-336268.1384,3.237436404,-10.3179636,2.490930908
*CCOC(=O)CCC(C)CC(=O)O*,17.873,12.71907482,-410317.4357,2.888280102,-10.23212108,2.48695374
*CCOC(=O)CCCC(=O)O*,14.287,12.76667076,-360950.616,1.14974096,-10.39509682,2.371573937
*CCOC(=O)CCCCC(=O)O*,15.829,12.52835761,-385635.4458,2.166750601,-10.08767521,2.440682402
*CCOC(=O)CCCCCC(=O)O*,17.819,12.91847439,-410314.8971,2.752238578,-10.3525154,2.565958997
*CCOC(=O)CCCCSCCCCC(=O)O*,,10.71093097,-734267.8612,3.928290833,-8.532902991,2.17802798
*CCOC(=O)CCSCCC(=O)O*,19.387,10.97551572,-635534.3403,1.974086873,-8.871695626,2.10382009
*CCOC(=O)COCC(=O)O*,13.432,12.81976819,-383472.2711,3.920277445,-10.40909419,2.410673998
*CCOC(=O)Cc1ccc(-c2ccc(CC(=O)O*)cc2)cc1,,9.580580118,-626411.8299,1.994216117,-8.414017642,1.166562476
*CCOC(=O)Cc1ccc(C(=O)O*)cc1,21.327,10.21143161,-456657.7205,3.098593319,-9.476340724,0.73509089
*CCOC(=O)Cc1ccc(CC(=O)O*)cc1,22.32,10.64190895,-481338.7152,2.081860829,-9.065889348,1.5760196
*CCOC(=O)Cc1ccc(O*)cc1,18.887,10.29442163,-385484.2437,1.45526353,-8.426102194,1.868319436
*CCOC(=O)N(Cc1ccccc1)c1ccc(C)c(N(Cc2ccccc2)C(=O)O*)c1,45.821,10.24096319,-865684.4385,2.85694015,-8.749922123,1.491041062
*CCOC(=O)NCCC(C)NC(=O)O*,18.58,12.27294405,-455161.8996,1.279615549,-9.466809646,2.806134406
*CCOC(=O)NCCNC(=O)O*,15.342,12.26423269,-405792.4913,0.707782969,-9.455610645,2.808622041
*CCOC(=O)Nc1ccc(-c2ccc(NC(=O)O*)c(C)c2)cc1C,,9.148628441,-695944.0539,3.955329896,-7.965545451,1.18308299
*CCOC(=O)Nc1ccc(C(C)(C)c2ccc(NC(=O)O*)cc2)cc1,,9.840289679,-720622.3622,2.750923392,-8.128810446,1.711479234
*CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)O*)c(C)c2)cc1C,38.341,9.993389954,-720625.1437,4.069441916,-8.259148989,1.734240965
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*CCOC(=O)Nc1cccc(NC(=O)O*)c1,22.664,10.19303981,-501501.9574,2.828323588,-8.348889189,1.844150624
*CCOC(=O)O*,7.102,13.69367665,-215740.725,0.669884481,-10.8749228,2.818753851
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*CCOC(=O)c1ccc(O*)c(Cl)c1,19.628,9.83530341,-649244.9192,4.689978804,-8.990414356,0.844889054
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*CCOC(=S)c1cccc(C(=S)O*)c1,,8.20344317,-837294.8853,6.35949682,-8.760659527,-0.557216358
*CCOCC(=O)O*,9.088,12.77632903,-240404.7103,1.687691044,-10.15867781,2.617651216
*CCOCC(CCl)O*,12.468,12.26913029,-507046.4903,1.148370234,-9.817933694,2.451196596
*CCOCCC(=O)O*,10.821,12.44845115,-265090.6555,2.383274641,-9.956368247,2.492082899
*CCOCCOC(=O)/C=C/C(=O)O*,17.523,9.794800388,-432073.6804,3.049292403,-10.00457413,-0.209773747
*CCOCCOC(=O)C(=O)O*,,10.7983954,-383467.7041,0.973009232,-10.06596703,0.73242837
*CCOCCOC(=O)C(CCCCCCC)C(=O)O*,,12.37525477,-580940.9484,3.291662309,-10.03463113,2.340623648
*CCOCCOC(=O)C(CCCCCCCCC)C(=O)O*,30.535,12.42994949,-630307.5472,2.317816324,-9.930142707,2.49980678
*CCOCCOC(=O)CC(=O)O*,,11.95355125,-408162.3051,1.529240504,-9.64440329,2.30914796
*CCOCCOC(=O)CCC(=O)O*,17.037,12.26010933,-432844.2858,3.01367717,-10.08546153,2.174647798
*CCOCCOC(=O)CCCC(=O)O*,18.719,12.08513621,-457527.7912,2.809931386,-9.863359742,2.22177647
*CCOCCOC(=O)CCCCCCCCC(=O)O*,,12.28316426,-580943.2872,1.982154811,-9.784305097,2.498859163
*CCOCCOC(=O)COCC(=O)O*,17.723,12.43259537,-480056.1602,4.164579204,-10.0109935,2.421601871
*CCOCCOC(=O)O*,11.429,12.76639889,-312320.1385,1.212752333,-10.02026912,2.746129771
*CCOCCOC(=O)c1ccccc1-c1ccccc1C(=O)O*,,9.782466491,-673624.1647,1.182638232,-9.009757921,0.77270857
*CCOCCOCCOC(=O)C(=O)O*,17.712,10.73358807,-480048.9087,0.84813526,-9.887902168,0.845685902
*CCOCCOCCOC(=O)CCCCCCCC(=O)O*,29.945,12.17498194,-652840.9585,3.565276798,-9.577777751,2.597204191
*CCOCO*,7.13,13.19032746,-169240.3302,0.399546198,-10.1889896,3.001337865
*CCP(Cl)(Cl)=Nc1ccc(N=P(*)(Cl)Cl)cc1,33.436,8.379947487,-1847714.671,2.256862344,-7.796687833,0.583259654
*CCS*,,11.39937425,-300018.0651,1.793454715,-9.108392268,2.29098198
*CCS/C(=N\C)S*,14.858,10.79168264,-633268.9559,3.099454476,-9.015056602,1.776626042
*CCS/C(=N\CC)S*,16.683,10.97872321,-657956.2535,1.479497951,-9.002780649,1.975942562
*CCS/C(=N\c1ccccc1)S*,,9.666811905,-753661.0952,2.884114366,-8.592481051,1.074330853
*CCSC(=O)CCC(=O)S*,17.465,10.96709783,-741596.3016,6.48887182,-9.566258601,1.40083923
*CCSC(=O)CCCCC(=O)S*,20.708,10.51174391,-790969.5774,3.776187055,-9.311821068,1.199922838
*CCSCCO*,11.181,11.18014116,-396602.6098,2.146351753,-8.654462527,2.525678629
*CCSS*,9.816,10.32296867,-549922.56,2.135406471,-9.235917481,1.087051191
*CCSSCCO*,14.386,10.39711292,-646510.287,1.927218408,-8.995964776,1.401148141
*CCSSCCOCO*,16.454,10.31215158,-718416.6156,0.876336071,-9.192549602,1.119601981
*CCSSCCSSCCOCO*,26.729,9.820140066,-1267589.64,0.634163224,-8.61950711,1.200632956
*CCSSSS*,16.097,9.586037612,-1049734.363,2.841929095,-9.260338383,0.325699229
*CCSSSSCCO*,20.833,9.411119501,-1146322.566,1.77620766,-8.991353396,0.419766106
*CCc1c(C)c(C)c(*)c(C)c1C,,10.5664186,-293920.0349,0.320117334,-8.34847654,2.217942062
*CCc1c(Cl)c(Cl)c(*)c(Cl)c1Cl,,10.17995752,-1348946.282,0.941757879,-9.408532287,0.771425236
*CCc1cc(*)c(C)cc1C,,10.66546366,-244553.2584,0.312373398,-8.593951739,2.071511926
*CCc1cc(C)c(*)cc1C,17.476,10.65125748,-244553.2729,0.276557543,-8.593544067,2.057713416
*CCc1cc(Cl)c(*)c(Cl)c1,17.881,10.65677515,-772069.0286,2.395572614,-9.398732281,1.258042864
*CCc1cc(Cl)c(*)cc1Cl,,10.41960863,-772069.5389,0.663903014,-9.156226392,1.263382241
*CCc1cc(O)c(*)cc1O,15.038,9.82758426,-289638.3125,0.574986659,-7.866202215,1.961382045
*CCc1cc(OC)c(*)cc1OC,,9.79099759,-338984.4179,2.218302363,-7.806728812,1.984268778
*CCc1ccc(*)c(C#N)c1,16.181,10.2722304,-253104.3765,4.784002612,-9.652744804,0.619485601
*CCc1ccc(*)c(C(=O)OC)c1,,10.14719972,-338258.0124,1.54167736,-9.286919164,0.860280558
*CCc1ccc(*)c(C(C)=O)c1,,9.954620743,-291024.5806,2.797596966,-9.35957211,0.595048633
*CCc1ccc(*)c(C)c1,15.623,10.84951018,-219868.8426,0.340504858,-8.8705141,1.978996079
*CCc1ccc(*)c(CC)c1,17.45,10.87858463,-244551.7044,0.286751693,-8.870090094,2.00849454
*CCc1ccc(*)c(Cl)c1,15.738,10.76184457,-483627.0664,2.212049486,-9.16012123,1.601723342
*CCc1ccc(*)c(Cl)c1Cl,,10.65251076,-772066.4542,2.92376691,-9.292280644,1.360230111
*CCc1ccc(*)c(F)c1,,10.82757799,-257485.8752,1.75325613,-9.148724724,1.678853267
*CCc1ccc(*)c2ccccc12,,9.004984478,-291651.0584,0.287032209,-8.137821906,0.867162572
*CCc1ccc(*)c2cccnc12,20.085,9.086270529,-301722.0527,1.699615394,-8.576968811,0.509301718
*CCc1ccc(*)cc1,13.683,11.04365746,-195184.0617,0.311808495,-9.044251069,1.999406393
*CCc1ccc(*)n1CCCC,18.671,10.40065954,-280052.7166,2.274698706,-7.841589395,2.559070147
*CCc1ccc(*)o1,,11.08879473,-193787.8244,0.514635907,-8.494378339,2.594416392
*CCc1ccc(*)s1,,10.53338923,-396472.1784,0.752504896,-8.684773646,1.848615586
*CCc1ccc(-c2ccc(*)cc2)cc1,,9.663401251,-340258.0199,0.401063227,-8.421749913,1.241651338
*CCc1ccc(C(=O)O*)cc1,,10.16195391,-313585.8374,2.248998038,-9.387824245,0.774129663
*CCc1ccc(CCNC(=O)CCCCCCCC(=O)N*)cc1,37.199,10.69820936,-629175.0802,4.350791584,-8.693158237,2.005051121
*CCc1ccc(CCNC(=O)CCCCCCCCCCC(=O)N*)cc1,42.322,10.69536046,-703222.9108,5.53878999,-8.738499336,1.956861127
*CCc1ccc(CCNC(=O)CCCCCCCCCCCCCC(=O)N*)cc1,48.115,10.79115598,-777266.1403,6.031651269,-8.929962702,1.861193274
*CCc1ccc(CCOC(=O)c2ccc(C(=O)O*)cc2)cc1,,8.935430648,-626414.8703,3.072440612,-8.964834778,-0.02940413
*CCc1ccc(Cc2ccc(*)cc2)cc1,,10.45156749,-364939.1818,0.302594832,-8.66683407,1.784733422
*CCc1ccc(Cc2ccc(CCS*)cc2)cc1,,10.26302457,-664210.2709,1.603842625,-8.572592686,1.690431881
*CCc1cccc(*)c1,13.684,11.04376541,-195184.06,0.303029071,-9.043939317,1.999826096
*CCc1cnc(*)cn1,12.274,10.31765479,-215320.2851,0.571410074,-9.512185435,0.805469351
*CCc1nc(-c2ccc(-c3csc(*)n3)cc2)cs1,33.915,8.577989138,-908060.2672,1.546371899,-7.963323775,0.614665362
*CCc1nc2cc3sc(*)nc3cc2s1,25.603,8.974269042,-810853.9237,1.06727862,-8.462312866,0.511956176
*CCc1nnc(*)n1N,11.182,11.57613998,-236195.1373,5.886666167,-9.538099462,2.038040522
*CNC(=O)CC(=O)N*,10.528,11.90329992,-261958.4037,3.419766395,-9.60582448,2.297475439
*CNC(=O)CCCC(=O)N*,13.968,11.27203584,-311324.5325,6.677917122,-8.988923296,2.283112545
*CNC(=O)CCCCC(=O)N*,15.958,12.12946339,-336003.9352,1.080820792,-9.514648959,2.61481443
*CNC(=O)CCCCCC(=O)N*,17.454,12.11223834,-360687.7937,3.604213093,-9.493114065,2.619124279
*CNC(=O)N*,6.699,11.77382045,-166111.1144,4.156263056,-9.359445642,2.414374806
*CO*,,13.10017973,-72648.65031,1.719948468,-10.20741828,2.892761456
*COC(=O)OC1C(*)OC2OC(C)(C)OC21,18.261,12.82716704,-503990.888,1.609435556,-9.989479892,2.837687145
*COC(=O)OCC1OC(C)(C)OC1*,16.287,12.64089638,-432836.5215,0.960854641,-9.80846494,2.83243144
*COC(=O)OCC1OC(OCC)OC1*,17.309,13.07312824,-480054.8189,1.484877818,-10.11079828,2.962329968
*COC1CC2CC(O*)C1C2,14.256,12.46123119,-291137.1752,0.343530153,-9.615191441,2.846039749
*COC1CCC(*)OC1,11.58,12.16620204,-242517.1416,1.814294505,-9.315698442,2.8505036
*COC1CCC(O*)CC1,,12.37629291,-267212.082,1.159249148,-9.597426636,2.778866274
*COC1COC(*)c2ccccc21,18.003,10.89240222,-338225.8478,1.841457354,-9.149420276,1.742981944
*COC1OC(*)C(O)C(O)C1O,13.518,12.59602702,-384209.8011,2.415005845,-9.769270815,2.826756203
*COCC(C)O*,8.913,12.80875827,-193916.8015,1.894152865,-9.937141634,2.871616634
*COCC1(*)COC(C)(C)OC1,15.839,12.56216266,-339114.2537,2.784856236,-9.770990117,2.79117254
*COc1ccc(C(C)(C)c2ccc(O*)cc2)cc1,,9.863669032,-484065.6649,1.184098994,-8.088906684,1.774762348
*CS(=O)(=O)C1CCC(*)S(=O)(=O)C1,17.455,12.51217496,-836740.423,6.932078883,-10.59883942,1.913335542
*CS*,,11.3935615,-275334.293,1.694632716,-9.141712493,2.251849009
*CSS*,7.875,10.33993269,-525239.0532,1.983352431,-9.306571963,1.033360724
*C[SiH](*)C,7.693,13.87517544,-232566.7538,0.719283783,-11.15219318,2.722982257
*C[Si](*)(C)C,9.424,13.5792612,-257259.4386,0.533566388,-10.87714122,2.70211998
*C[Si](*)(C)CCCCCC,18.088,12.90204227,-380670.179,0.528058979,-10.21939722,2.68264505
*C[Si](*)(C)c1ccccc1,17.487,10.86976699,-377644.0163,0.524430063,-9.284060149,1.585706839
*C[Si](*)(CCC)CCC,16.63,12.89354287,-355984.9521,0.496781553,-10.13180716,2.761735705
*C[Si](*)(c1ccccc1)c1ccccc1,25.701,10.66658361,-498029.4318,0.697675564,-9.180119129,1.48646448
*C[Si](C)(C)[Si](*)(C)C,17.255,11.44243233,-489084.6813,0.583061796,-9.132936067,2.30949626
*Cc1c(C)c(C)c(CNC(=O)CCCCC(=O)N*)c(C)c1C,35.427,10.49062319,-604493.3648,1.56585849,-8.533980252,1.956642941
*Cc1c(C)c(C)c(CSC(=O)C(=O)S*)c(C)c1C,,8.334034566,-936038.8904,3.411182621,-8.624691106,-0.29065654
*Cc1c(C)c(C)c(CSC(=O)CCC(=O)S*)c(C)c1C,,9.894882493,-985410.3852,2.552846296,-8.451228824,1.443653669
*Cc1cc(*)c(N)c(C)c1N,,9.988345915,-264700.6409,2.23610634,-7.49536659,2.492979324
*Cc1cc(*)c(O)cc1C,14.442,10.28751444,-242413.9644,1.720285491,-8.224964881,2.062549563
*Cc1cc(C(C)(C)C)cc(*)c1O,19.899,10.23299109,-316463.8492,1.100735241,-8.205850785,2.02714031
*Cc1cc(C)c(*)cc1C,,10.74597374,-219871.0716,0.371162327,-8.594194247,2.151779492
*Cc1cc(C)c(C(=O)O*)cc1C,,9.803057244,-338272.0505,2.233101527,-8.929920327,0.873136917
*Cc1ccc(*)cc1,,11.00340466,-170501.2233,0.345728637,-9.033577085,1.969827572
*Cc1ccc(-c2ccc(C(=O)O*)cc2)cc1,,9.080917897,-433976.7906,2.55117585,-8.652716181,0.428201716
*Cc1ccc(C(=O)N*)cc1,,10.30642605,-276427.4009,3.7101362,-9.23837803,1.068048019
*Cc1ccc(C(=O)O*)cc1,14.9,10.1742963,-288903.0248,2.228512369,-9.388711204,0.785585094
*Cc1ccc(CN(C)C(=O)CCCCC(=O)N(*)C)cc1,,10.74389427,-555115.1263,4.601043066,-9.071796463,1.672097806
*Cc1ccc(CN(C)C(=O)CCCCCCC(=O)N(*)C)cc1,34.656,10.7250944,-604481.7402,2.604198361,-8.842875956,1.882218441
*Cc1ccc(CN(C)C(=O)CCCCCCCCC(=O)N(*)C)cc1,38.728,10.73389458,-653845.734,2.964662077,-8.836371333,1.897523245
*Cc1ccc(CN(CC)C(=O)CCCCC(=O)N(*)CC)cc1,35.008,10.70516263,-604485.5521,2.082809114,-8.795318116,1.909844513
*Cc1ccc(CN/C(C)=N/*)cc1,,10.59468409,-313301.0639,2.845822264,-8.68825152,1.90643257
*Cc1ccc(CNC(=O)CCCCC(=O)N*)cc1,,10.74180596,-505761.4164,0.34583089,-8.869263138,1.872542823
*Cc1ccc(CNC(=O)CCCCCCCCCCCCC(=O)N*)cc1,41.944,10.73805171,-703221.2239,4.647638456,-8.819894601,1.918157114
*Cc1ccc(CNC(=O)CCCCCCCCCCCCCCC(=O)N*)cc1,45.097,10.64450996,-752587.5198,4.970740792,-8.783599531,1.860910426
*Cc1ccc(CO*)cc1,14.534,10.74608705,-242407.2616,1.815238122,-8.941297246,1.804789806
*Cc1ccc(COC(=O)C(=O)O*)cc1,19.387,9.940409445,-431959.5083,1.481053094,-9.148167308,0.792242136
*Cc1ccc(COC(=O)CC(=O)O*)cc1,21.225,10.78816259,-456651.8233,3.590763346,-9.250895428,1.537267162
*Cc1ccc(COC(=O)CCC(=O)O*)cc1,22.809,10.78590231,-481337.869,3.55214387,-9.203957463,1.581944845
*Cc1ccc(COC(=O)CCCCCCC(=O)O*)cc1,,10.80453812,-580068.9045,2.576915199,-9.036896554,1.767641568
*Cc1ccc(COC(=O)CCCCS(=O)(=O)CCCCC(=O)O*)cc1,37.12,10.77127268,-973758.6897,3.582001196,-8.95649935,1.814773326
*Cc1ccc(COC(=O)CCCCSCCCCC(=O)O*)cc1,36.443,10.27673383,-879337.9739,1.043256346,-8.554749728,1.721984099
*Cc1ccc(COC(=O)O*)cc1,17.339,10.79672737,-360810.5107,1.479458781,-9.217702261,1.57902511
*Cc1ccc(CSC(=O)NCCCCCCNC(=O)S*)cc1,,10.31643237,-1054934.478,2.502327859,-8.719011825,1.597420548
*Cc1ccc(CSS*)cc1,20.624,9.938551117,-694994.9944,2.304563606,-8.977521539,0.961029579
*Cc1ccc(CSSS*)cc1,22.97,9.577084391,-944901.3463,3.146182124,-8.915581998,0.661502393
*Cc1ccc(CSSSS*)cc1,26.702,9.349430219,-1194807.765,2.588836806,-8.917827114,0.431603105
*Cc1cccc(*)c1O,12.532,10.49043953,-217729.6712,1.682272808,-8.459773734,2.0306658
*Cc1cccc(C(=O)O*)c1,14.769,10.07666916,-288902.6209,2.243742315,-9.355121637,0.721547519
*Cc1cccc(CNC(=O)/C=C(\C)C(=O)N*)c1,,10.06990497,-480307.0836,4.496005615,-9.062164607,1.007740362
*Cc1ccccc1CSS*,19.404,10.07765646,-694996.0112,2.215920258,-9.019846761,1.0578097
*Cc1ccccc1C[Si](*)(C)C,21.078,10.63924221,-427014.666,0.787038093,-8.584462643,2.054779563
*Cc1ccccc1[Si](*)(C)C,19.273,10.58494865,-402328.3241,0.817246007,-9.029859281,1.555089366
*Cc1nc(-c2ccc(-c3csc(*)n3)cc2)cs1,32.052,8.512673396,-883377.3902,1.6131691,-7.932893294,0.579780102
*Cc1nc2cc3sc(*)nc3cc2s1,23.628,8.992483014,-786171.2591,0.932664907,-8.480646792,0.511836222
*N(C)[Si](*)(C)C,10.484,11.42681654,-292018.7302,0.985769022,-8.83265025,2.594166289
*N(C)[Si](*)(C)C=C,12.195,10.96709671,-315926.3452,1.088103476,-8.919527232,2.047569474
*N/C(C#N)=C(\C#N)NC(=O)c1ccc(C(*)=O)cc1,26.184,9.114292975,-522074.6916,2.045423244,-9.526066646,-0.411773671
*N/C(C)=C/C(*)=O,9.746,9.783449154,-179938.3923,5.101346567,-8.422815532,1.360633623
*N1CCOC1(*)CC,10.436,12.18704992,-205374.7378,1.496587471,-9.488123062,2.698926861
*N=C1C=CC(=NC2=CC(=O)C(*)=CC2=O)C=C1,,8.043575194,-453287.9342,2.04667799,-9.422432793,-1.3788576
*N=P(*)(C)C,8.755,10.94914167,-299467.043,3.967869397,-8.528415052,2.42072662
*N=P(*)(C)CCCC,13.873,10.85349799,-373514.1902,4.226139638,-8.419710086,2.433787908
*N=P(*)(C)CCCCCC,17.631,11.14550107,-422880.5557,3.68730419,-8.484556441,2.66094463
*N=P(*)(C)c1ccccc1,16.727,9.796653996,-419852.24,4.040370861,-8.627505438,1.169148558
*N=P(*)(CC)CC,12.184,11.14943466,-348832.6485,3.434637587,-8.486750772,2.66268389
*N=P(*)(CC)c1ccccc1,18.579,9.779619946,-444534.5253,3.972903151,-8.595608882,1.184011064
*N=P(*)(CCC)CCC,15.789,10.91934739,-398198.3237,3.555327317,-8.42893062,2.490416773
*N=P(*)(F)F,4.618,13.11206943,-374745.1703,2.888963034,-10.57756068,2.534508749
*N=P(*)(N(C)C)N(C)C,14.356,11.37058004,-418338.1048,2.582624938,-8.792575027,2.578005014
*N=P(*)(NCC)NCC,14.601,11.39642132,-418354.1762,3.277421485,-8.736379326,2.660041994
*N=P(*)(NCCC)NCCC,17.855,11.19978189,-467717.7117,2.233013927,-8.699773296,2.500008594
*N=P(*)(Nc1ccccc1)Nc1ccccc1,25.983,9.797650824,-609767.92,3.208041156,-8.379667626,1.417983198
*N=P(*)(OC)OC,9.381,12.33310137,-393934.2395,0.436954142,-9.421716958,2.911384407
*N=P(*)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F,16.974,12.63124805,-991089.2335,1.62109678,-10.11828795,2.512960099
*N=P(*)(OCC(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,18.761,12.80648446,-1202688.045,1.92684663,-10.20321929,2.603265176
*N=P(*)(OCC(F)(F)F)OCC(F)(F)F,13.174,12.88283113,-817142.1533,1.348730313,-10.12763763,2.7551935
*N=P(*)(OCC)OCC,12.991,12.0310284,-443305.8886,1.331491017,-9.311827189,2.719201212
*N=P(*)(OCCC)OCCC,16.41,12.01713993,-492672.9167,2.974631379,-9.399988707,2.617151221
*N=P(*)(OCCOC)OCCOC,39.016,5.48507352,-586238.0101,4.302462191,-8.087029125,-2.601955605
*N=P(*)(Oc1ccc(C)cc1)n1cncn1,23.211,10.67509607,-618448.0711,3.101358944,-9.258282044,1.41681403
*N=P(*)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,30.033,10.24715453,-1211598.599,2.189086127,-9.25548182,0.991672708
*N=P(*)(Oc1ccc(F)cc1)Oc1ccc(F)cc1,24.471,10.14594659,-759317.4245,2.09656419,-8.995906175,1.150040415
*N=P(*)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1,29.522,10.50371572,-1211600.517,3.41810798,-9.413025853,1.090689867
*N=P(*)(Oc1cccc(F)c1)Oc1cccc(F)c1,25.338,10.73488448,-759318.3038,1.843802787,-9.453303314,1.281581161
*N=P(*)(Oc1ccccc1)Oc1ccccc1,25.508,10.63686478,-634716.1334,3.368911635,-9.144286654,1.492578122
*N=P(*)(c1ccccc1)c1ccccc1,25.033,9.661424101,-540237.949,4.347541439,-8.582027103,1.079396998
*N=P(*)=S,7.583,9.634147638,-499253.7903,0.899089983,-9.879474563,-0.245326924
*N=P(Cl)(Cl)N=P(Cl)(Cl)/N=S(/*)Cl,23.373,8.371724219,-2226357.247,4.824992151,-9.830234552,-1.458510333
*N=P1(*)Oc2ccccc2-c2ccccc2O1,25.497,9.777320809,-633969.8319,3.794076766,-9.017205401,0.760115408
*NC(=O)/C=C/C(=O)Nc1nc(*)nc(N)n1,21.008,9.454212489,-471249.1558,2.895737236,-9.462591546,-0.008379057
*NC(=O)NCCCCCCNC(=O)Nc1cccc(*)n1,,10.08638794,-585355.1737,6.184031342,-8.338223199,1.748164745
*NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3cccc(*)n3)cc2)cc1,,9.483496822,-752086.8354,3.631535566,-8.072871775,1.410625048
*NC(=O)c1ccc(C(=O)Nc2cnc(*)nc2)cc1,26.759,9.270641971,-522872.5189,3.554538795,-9.329134761,-0.05849279
*NC(=S)NS(*)=O,11.486,9.77801148,-641187.287,4.77213659,-8.814016928,0.963994551
*NC(=S)Sc1cc(N)nc(*)n1,19.81,9.239480031,-759216.1554,2.754078359,-8.52106482,0.718415212
*NC(C(*)=O)C(C)C,10.612,11.12945694,-205378.4755,2.819418592,-9.524301223,1.605155721
*NC(C(*)=O)C(C)CC,12.383,11.00368464,-230063.1125,1.627410221,-9.302859425,1.700825216
*NC(C(C)C)C(C)(C)C(*)=O,15.76,11.05275612,-279428.6551,2.28851818,-9.288356195,1.764399923
*NC(C)(C)C(*)=O,9.041,11.04668509,-180698.2959,2.780766973,-9.395067442,1.65161765
*NC(C)(C)C(C)(C)C(*)=O,14.021,10.86379559,-254749.2602,2.108154498,-9.173443869,1.690351717
*NC(C)(C)CC(*)=O,10.774,11.34727443,-205381.0701,3.755001725,-9.306988369,2.040286063
*NC(C)(CC)C(*)=O,10.667,10.86397243,-205380.9198,1.886881356,-9.249073946,1.614898487
*NC(C)(CCC)CC(*)=O,14.234,11.18023123,-254744.8319,2.429450324,-9.516521561,1.663709665
*NC(C)C(*)=O,7.26,10.97753003,-156013.6371,1.725025708,-9.331392916,1.646137118
*NC(C)C(=O)NC(C(*)=O)C(C)C,17.469,10.52194971,-360667.9663,2.393327492,-9.221601333,1.300348379
*NC(C)C(=O)NCC(*)=O,12.279,10.92336558,-286619.2386,1.238239293,-9.371885327,1.551480254
*NC(C)C(=O)NCC(=O)NCC(*)=O,17.025,10.72114571,-417228.296,2.450034359,-9.319058809,1.402086897
*NC(C)C(=O)NCCC(*)=O,13.911,10.51678849,-311299.2152,3.533150506,-9.227465566,1.289322926
*NC(C)C(=O)NCCCC(*)=O,15.49,10.5022984,-335986.6226,3.923513881,-9.078942835,1.423355565
*NC(C)C(C)(C)C(*)=O,12.321,10.98363029,-230064.1477,3.740533873,-9.021771424,1.961858871
*NC(C)C(C)C(*)=O,10.616,10.98274373,-205380.273,3.846233537,-9.098088157,1.884655568
*NC(C)CC(*)=O,9.015,11.26355568,-180696.7731,2.335373612,-9.413701376,1.849854301
*NC(C)CCCCC(*)=O,14.444,11.20399286,-254742.4617,3.164075802,-9.359964081,1.844028774
*NC(C)CNC(=O)C1CC1C(*)=O,17.268,11.14115523,-359891.9402,4.947326481,-9.40709336,1.734061869
*NC(C=C)CC(*)=O,10.748,11.27411545,-204603.584,3.526014618,-9.47605881,1.798056638
*NC(CC(*)=O)C(=O)OC,11.471,11.5223158,-299083.1175,2.331642201,-9.761702386,1.760613409
*NC(CC(*)=O)C(=O)OCC,13.344,11.05246892,-323770.4992,3.306181651,-9.356447442,1.696021476
*NC(CC(*)=O)C(=O)OCC(C)C,16.963,10.53515298,-373095.4282,1.774047058,-8.802185369,1.732967608
*NC(CC(*)=O)C(=O)OCCCC,16.663,11.46071661,-373134.5569,1.93937625,-9.748278046,1.712438569
*NC(CC(*)=O)C(=O)OCCOC,15.61,11.41400601,-395665.3239,1.527252283,-9.733844565,1.680161448
*NC(CC(*)=O)C(C)C,12.399,10.96668354,-230059.7499,2.205355221,-9.331110343,1.635573201
*NC(CC(*)=O)c1ccccc1,17.004,10.71639402,-301086.2472,1.728768016,-9.114293597,1.60210042
*NC(CC(=O)O)(CC(C)C)C(*)=O,16.574,10.92985151,-373142.7407,1.147549708,-9.468789504,1.461062009
*NC(CC(=O)OCCC)C(*)=O,15.174,11.09570519,-348451.8492,3.178277302,-9.49849452,1.597210666
*NC(CC(=O)OCc1ccc(Cl)cc1)C(*)=O,23.428,10.5737765,-732599.1556,2.480413521,-9.284112313,1.289664184
*NC(CC(=O)OCc1ccccc1)C(*)=O,21.309,10.91214275,-444154.6118,3.758899033,-9.468640335,1.443502411
*NC(CC(C)C)C(*)=O,12.502,10.83751902,-230060.6492,2.979064217,-9.255402308,1.582116716
*NC(CC(N)=O)C(*)=O,10.402,11.01510973,-261937.8849,3.622364518,-9.335523931,1.679585801
*NC(CC)CC(*)=O,10.794,11.11532743,-205378.2946,4.063516063,-9.16791134,1.947416086
*NC(CCC(*)=O)C(=O)O,11.642,11.41630516,-299094.0881,2.984549183,-9.679024974,1.737280186
*NC(CCC(*)=O)C(=O)OC,13.429,11.41776011,-323766.8068,3.352449918,-9.620083576,1.797676529
*NC(CCC(=O)NCCCO)C(*)=O,18.051,10.95226722,-407892.7517,3.70928364,-9.562741167,1.389526051
*NC(CCC(=O)NCCO)C(*)=O,16.533,11.05059639,-383206.137,3.631401943,-9.371226457,1.679369931
*NC(CCC(=O)O)C(*)=O,11.608,10.9736519,-299091.3642,3.322079781,-9.596479252,1.377172646
*NC(CCC(=O)OC)C(*)=O,13.247,11.1833072,-323764.1142,4.45939308,-9.721403905,1.461903298
*NC(CCC(=O)OCC)C(*)=O,15.122,11.09267435,-348453.2307,0.865735558,-9.595858165,1.49681618
*NC(CCC(=O)OCCC)C(*)=O,17.003,10.9819882,-373132.3495,3.759441696,-9.53597633,1.446011872
*NC(CCC(=O)OCCCC)C(*)=O,18.626,11.13360184,-397817.7482,2.708497856,-9.667484363,1.466117474
*NC(CCC(=O)OCCCl)C(*)=O,16.699,11.13831478,-636894.3457,4.470560552,-9.502988974,1.635325807
*NC(CCCCNC(*)=O)C(=O)OC,18.023,12.03655606,-407899.5945,3.972230319,-9.620416109,2.416139947
*NC(CCCCSC)C(*)=O,17.396,10.25080925,-504647.5589,2.289677276,-8.594357483,1.656451764
*NC(CCSC)C(*)=O,13.791,10.27382801,-455280.0449,1.929786125,-8.821528811,1.452299203
*NC(CO)C(*)=O,7.86,10.76676244,-203237.0445,2.689674361,-9.526815307,1.239947135
*NC(COC(C)=O)C(*)=O,11.398,11.08542252,-299085.4685,1.353100437,-9.577077027,1.50834549
*NC(CSC(=O)OCc1ccccc1)C(*)=O,24.706,10.75687759,-694055.5729,2.863204369,-9.565317879,1.191559714
*NC(CSSCc1ccccc1)C(*)=O,25.092,10.2146052,-825573.8221,3.792773865,-8.950996846,1.263608351
*NC(Cc1c[nH]c2ccccc12)C(*)=O,21.534,9.514141182,-383693.7835,4.508383229,-8.101428783,1.4127124
*NC(Cc1c[nH]cn1)C(*)=O,14.027,10.56997424,-297302.1336,6.670986982,-8.696189218,1.873785025
*NC(Cc1ccc(O)cc1)C(*)=O,17.499,10.00088888,-348312.896,2.116053054,-8.575913052,1.424975824
*NC(Cc1ccccc1)C(*)=O,17.042,10.69325079,-301084.5412,2.590078499,-9.177099028,1.516151765
*NC(c1ccccc1)C(C)(C)C(*)=O,20.219,10.60894126,-350451.1205,3.229723023,-9.181016893,1.427924371
*NC1=CC(=O)C(*)=CC1=O,12.912,7.867320113,-274260.052,2.643331226,-8.894961352,-1.02764124
*NC1CC(CCC(*)=O)C1(C)C,17.227,10.90863922,-303340.3393,3.425678593,-9.082327895,1.826311327
*NC1CC1NC(=O)C1CC1C(*)=O,16.688,10.45000579,-359113.494,6.683654059,-9.101310274,1.348695519
*NC1CC1NC(=O)c1cccc(C(*)=O)c1,22.289,9.442013499,-430914.1951,2.606741708,-9.347449643,0.094563856
*NC1CCCC1C(*)=O,11.773,11.25511872,-229306.9982,3.694769023,-9.249051765,2.006066955
*NNC(=O)C(*)=O,6.959,9.990772691,-212546.7863,0.731565274,-9.895397312,0.09537538
*NNC(=O)CCCCC(*)=O,14.267,11.48604521,-311281.209,2.484184912,-9.735824187,1.750221021
*NNC(=O)c1ccc(C(*)=O)cc1,17.583,9.681547015,-357625.6669,1.185617322,-9.917165808,-0.235618793
*NNC(=O)c1ccc(C(*)=O)cc1OCC,22.008,9.027539887,-454213.6547,1.907149912,-9.197418923,-0.169879036
*NNC(=O)c1cccc(C(*)=O)c1,17.385,9.927508088,-357625.8193,1.342384209,-9.935929628,-0.00842154
*NNC(=O)c1cccc(C(=O)NNC(=O)C(*)=O)c1,24.063,9.805358613,-569437.9809,4.438326871,-9.91701751,-0.111658897
*NNC(=S)c1ccc(C(*)=S)cc1,24.941,7.514547146,-762965.9809,1.965152552,-8.688289584,-1.173742438
*NS(=O)Nc1cccc(*)n1,15.894,9.789962693,-522501.0999,5.202053175,-8.799648394,0.990314299
*N[Si](*)(C)C,8.81,12.12611594,-267346.0,0.681988297,-9.476563267,2.649552675
*Nc1c(Cl)cc(*)cc1Cl,15.544,9.755611325,-757459.7155,0.224225461,-8.29342308,1.462188245
*Nc1c(Cl)cc(C(*)=O)cc1Cl,18.508,9.007628329,-828612.042,3.748897858,-8.654080923,0.353547406
*Nc1c(OC)cc(*)cc1OC,16.968,9.850068672,-324373.1799,0.019192921,-7.103948136,2.746120536
*Nc1c([2H])c([2H])c(*)c([2H])c1[2H],11.613,9.943269481,-180572.6185,1.853751956,-7.726051397,2.217218084
*Nc1cc(*)ccc1C,,9.959690265,-205257.8915,1.930252297,-7.64048642,2.319203845
*Nc1cc(*)ccc1CC,,10.08235746,-229941.7139,1.534481902,-7.9550234,2.127334059
*Nc1cc(*)ccc1CCCCCCCCCCCC,33.009,10.03739792,-476763.1203,1.529922547,-7.936172851,2.101225069
*Nc1cc(*)ccc1N,,10.00555885,-215332.0373,1.128451246,-7.643335245,2.3622236
*Nc1cc(*)ccc1OCCCCCC,,9.971877479,-375890.905,1.65129564,-7.630654789,2.34122269
*Nc1cc(C(=O)O)c(*)cc1OC,17.446,8.918454076,-370875.7538,3.564378721,-7.687166819,1.231287256
*Nc1cc(C)c(*)cc1C,,10.07335068,-229943.8916,1.474455342,-7.849610269,2.22374041
*Nc1cc(C)c(*)cc1OC,,9.755987374,-277157.6999,1.24974852,-7.303953568,2.452033806
*Nc1cc(Cl)c(*)cc1Cl,15.712,,,,,
*Nc1cc(F)c(*)cc1F,11.58,10.08874446,-305175.9814,1.741157803,-8.384307613,1.704436852
*Nc1cc(NC(=O)C(*)=O)ccc1C,19.792,8.06619151,-382326.9889,3.256348017,-8.0496879,0.01650361
*Nc1cc(OC)c(*)cc1OC,16.972,9.771716624,-324373.9055,1.926051522,-7.462314034,2.30940259
*Nc1cc(OC)c(*)cc1S(=O)(=O)O[Na],19.642,6.81775732,-745561.9903,7.221699535,-7.823923081,-1.006165761
*Nc1cc(OCC)c(*)cc1OCC,,9.846523671,-373722.9922,2.882728041,-7.74283054,2.103693132
*Nc1cc(OCCCC)c(*)cc1OCCCC,,9.687630043,-472474.4003,1.213878501,-7.267639331,2.419990712
*Nc1cc(OCCCCCC)c(*)cc1OCCCCCC,35.442,9.562944423,-571202.9688,1.903634435,-7.094355279,2.468589144
*Nc1cc(S(=O)(=O)O)c(*)cc1OC,18.801,9.519389615,-644026.8727,6.387134758,-8.359728469,1.159661146
*Nc1cc2cccc3c(*)cc4cccc1c4c23,30.229,7.625041546,-421376.0902,1.59660026,-7.319102242,0.305939304
*Nc1ccc(*)c(Cl)c1Cl,,9.784736385,-757456.6778,3.608620932,-8.267537503,1.517198881
*Nc1ccc(*)c2cc3ccccc3cc12,27.475,7.444597838,-373504.1346,1.527586511,-7.247993534,0.196604304
*Nc1ccc(*)c2ccccc12,18.81,8.659120782,-277040.8234,1.504294173,-7.620291665,1.038829116
*Nc1ccc(*)cc1,11.613,9.943100963,-180572.6215,1.855244239,-7.725982787,2.217118176
*Nc1ccc(*)cc1-c1ccccc1,,9.349256644,-325648.4152,1.498548723,-7.925632714,1.42362393
*Nc1ccc(*)cc1C,,10.14814671,-205259.1385,1.621846861,-7.935586856,2.212559859
*Nc1ccc(*)cc1C(=O)O,14.634,9.017624385,-298976.2359,3.198456295,-8.053292724,0.964331661
*Nc1ccc(*)cc1C(C)C,,10.09784345,-254624.6015,1.606086955,-7.940457719,2.157385732
*Nc1ccc(*)cc1C(C)CC,,10.05410561,-279307.3686,1.469442343,-7.980838944,2.073266667
*Nc1ccc(*)cc1CC,15.217,10.08332489,-229941.7545,1.547503925,-7.955567038,2.127757853
*Nc1ccc(*)cc1CCC,,10.05730159,-254624.9917,1.521627779,-7.95646254,2.100839047
*Nc1ccc(*)cc1CCCCCCCCCCCCCCC,38.506,9.890566272,-550812.8328,1.781875582,-7.640426762,2.25013951
*Nc1ccc(*)cc1CO,14.161,9.864870479,-252483.6421,1.319674277,-8.013201768,1.851668711
*Nc1ccc(*)cc1F,,10.01567199,-242873.9395,1.693734162,-7.901628596,2.114043398
*Nc1ccc(*)cc1N,,10.00555692,-215332.0365,1.12765552,-7.643307887,2.362249029
*Nc1ccc(*)cc1O,12.319,9.866253437,-227800.3728,1.035436152,-7.454277161,2.411976276
*Nc1ccc(*)cc1OC,14.251,9.876102512,-252473.1158,1.476058113,-7.375512636,2.500589876
*Nc1ccc(*)cc1OCC,16.006,9.897117115,-277159.3754,1.50118429,-7.614354196,2.282762918
*Nc1ccc(*)cc1OCCCC,,9.999534553,-326524.3962,0.83254388,-7.886156284,2.113378269
*Nc1ccc(*)cc1OCCCCCC,,9.995577366,-375883.0174,2.413379469,-7.697602727,2.297974639
*Nc1ccc(*)cc1[N+](=O)[O-],14.453,8.442633772,-308970.1507,4.493915091,-8.508265858,-0.065632086
*Nc1ccc(*)nc1,10.868,9.783312224,-190640.4231,3.468831956,-8.080145834,1.703166391
*Nc1ccc(-c2ccc(*)cc2)c(C)c1,,9.470454329,-350331.6459,1.621190604,-7.788064528,1.682389801
*Nc1ccc(-c2ccc(*)cc2)c(OC)c1,,9.311999917,-397547.1992,2.938479438,-7.608621222,1.703378695
*Nc1ccc(-c2ccc(*)cc2)cc1,,9.116115444,-325646.6145,2.362211296,-7.504205794,1.61190965
*Nc1ccc(-c2nc3ccc(C)cc3s2)cc1*,32.398,8.292258088,-658169.9812,2.790131062,-7.541035639,0.751222449
*Nc1ccc(/C=C/C(*)=O)cc1,20.165,8.054748042,-300321.4482,6.123795823,-7.783668468,0.271079574
*Nc1ccc(C(*)=O)cc1,14.455,9.176068921,-251727.3578,4.958851665,-8.389491317,0.786577604
*Nc1ccc(CC(*)=O)cc1,15.603,9.79123436,-276404.049,1.254821193,-7.966159492,1.825074868
*Nc1ccc(CCC(*)=O)cc1,17.215,9.651032832,-301087.1117,1.630015461,-8.015896197,1.635136635
*Nc1ccc(NC(=O)/C=C/C(*)=O)cc1,22.467,7.596366413,-406236.4895,3.818054418,-7.832584637,-0.236218223
*Nc1ccc(NC(=O)CCC(*)=O)cc1,21.341,9.459364983,-407009.6046,2.261208117,-7.652912421,1.806452562
*Nc1ccc(NC(=O)CCCC(*)=O)cc1,23.293,9.523841726,-431691.2657,4.711332737,-7.741278407,1.782563318
*Nc1ccc(NC(=O)c2ccc(C(*)=O)cc2)cc1,29.42,7.59123361,-502717.0944,3.475022436,-7.758874758,-0.167641148
*Nc1ccc(NC(=O)c2cccc(C(*)=O)c2)cc1,29.092,7.81408399,-502717.4048,4.888866641,-7.767194635,0.046889354
*Nc1ccc(Nc2ccc(*)cc2)cc1C(=O)O,27.046,8.324617246,-478799.7057,2.873050778,-7.573796144,0.750821102
*Nc1cccc(/C=C/C(*)=O)c1,19.267,8.346731868,-300321.7965,4.61954291,-8.364642271,-0.017910404
*Nc1cccc(C#Cc2cccc(C(*)=O)c2)c1,30.138,8.447895994,-444613.026,2.879431329,-8.20143375,0.246462244
*Nc1cccc(C(*)=O)c1,14.038,8.896123642,-251725.204,4.382965531,-8.41087167,0.485251971
*Nc1cccc(CC(*)=O)c1,15.528,9.894306972,-276404.5955,0.910729329,-8.026990652,1.86731632
*Nc1cccc(CCC(*)=O)c1,17.14,9.76542335,-301087.6317,1.734292883,-8.128132734,1.637290615
*Nc1cccc(NC(=O)/C=C/C(*)=O)c1,21.927,7.834855407,-406236.0685,5.27364209,-8.171757745,-0.336902339
*Nc1cccc(NC(=O)CCC(*)=O)c1,21.229,9.652275669,-407009.8819,3.443798546,-8.0661423,1.586133368
*Nc1cccc(NC(=O)CCCC(*)=O)c1,23.245,9.586176909,-431691.9685,3.163140184,-8.002770549,1.58340636
*Nc1cccc(NC(=O)c2ccc(C(*)=O)cc2)c1,29.095,7.809389091,-502719.0647,2.606092433,-8.041525623,-0.232136532
*Nc1cccc(NC(=O)c2cccc(C(*)=O)c2)c1,28.709,8.04845789,-502719.1082,2.644865073,-8.053665752,-0.005207862
*Nc1ccccc1/C=C/C(*)=O,19.082,8.41798475,-300322.1266,4.192792138,-8.329075756,0.088908994
*Nc1ccccc1NC(=O)CCC(*)=O,20.711,9.274269947,-407012.0472,2.799485532,-7.931921961,1.342347986
*Nc1ccccc1NC(=O)CCCC(*)=O,22.734,10.12614042,-431694.2241,6.069758158,-8.446782057,1.679358365
*Nc1cnc(*)c(O)c1,11.647,9.80019754,-237867.4366,4.851663857,-7.973882356,1.826315184
*Nc1cnc(*)s1,9.965,9.945137511,-391928.7755,3.200342086,-7.976196369,1.968941142
*Nc1nc(*)nc(-c2ccccc2)n1,20.144,9.575192207,-355879.8506,2.061816039,-9.133049421,0.442142786
*Nc1nc(*)nc(Cl)n1,11.353,10.73310628,-499244.0825,3.70868409,-9.929663341,0.80344294
*O/C(=C/CC)C(CC)C(*)=O,15.389,10.29026326,-291132.9018,3.050733958,-8.691288566,1.59897469
*OC(*)(C)C,6.461,12.94565659,-122021.6571,1.593379268,-10.15760038,2.788056211
*OC(*)=C(C)C,8.205,10.89382445,-145934.7231,1.573679218,-8.256740618,2.637083835
*OC(*)C,4.676,13.02270611,-97335.05501,1.676583911,-10.18350777,2.839198335
*OC(*)C(C)C,8.173,12.89080471,-146702.4347,1.66495049,-10.11469185,2.77611286
*OC(*)C(Cl)(Cl)Cl,,12.27519175,-962653.6664,1.496574674,-11.16777844,1.107413305
*OC(*)C(Cl)Cl,8.352,12.60873721,-674216.0364,2.753617841,-10.85137573,1.757361476
*OC(*)C=C,6.286,12.22633982,-121242.9807,1.849322279,-9.524462837,2.701876984
*OC(*)CC,6.38,12.96389526,-122017.7793,1.55240825,-10.14530264,2.818592623
*OC(*)CCC,8.106,12.88478025,-146700.6468,1.598947743,-10.1476559,2.737124356
*OC(*)CCC#N,,13.06837812,-179937.3149,5.375130529,-10.73340703,2.334971091
*OC(*)CCC(=O)OC,10.75,12.69541737,-265087.125,2.787321886,-10.1447681,2.55064927
*OC(*)CCCC,9.918,12.95823507,-171382.5771,1.761490554,-10.08160778,2.876627292
*OC(*)CCCCC,11.681,12.91015785,-196065.8754,1.589636776,-10.10472513,2.805432722
*OC(*)CCCCCC,,12.90141117,-220748.342,1.541708684,-10.0822806,2.819130567
*OC(*)CCCCCCC,15.13,12.86464523,-245428.7184,1.738667994,-10.03384276,2.830802467
*OC(*)CCCCCCCC,17.15,12.89217388,-270113.6791,1.576480907,-10.07546069,2.816713192
*OC(*)CCl,6.443,12.75340556,-385777.0663,1.931161046,-10.61106049,2.142345069
*OC(=C(C)C)C(C)(C)C(*)=O,15.281,10.31662422,-291134.2451,3.144033078,-8.490191036,1.826433185
*OC(=C)CC(*)=O,8.385,10.80003832,-192400.0026,3.168726073,-9.120570639,1.679467684
*OC(=O)/C=C/C(=O)OC1COC2C(*)COC12,20.111,9.817069901,-527152.6998,1.247028136,-9.955811705,-0.138741804
*OC(=O)CCC(=O)OC1COC2C(*)COC12,19.367,12.20815812,-527924.2958,1.913510955,-9.984143257,2.224014865
*OC(=O)CCCCC(*)=O,11.988,11.68624378,-289024.3541,2.674405736,-9.892023338,1.794220439
*OC(=O)CCCCCC(*)=O,,11.69120159,-313707.2159,1.183373457,-9.866015215,1.825186374
*OC(=O)CCCCCCC(*)=O,15.314,11.4374647,-338388.9747,2.854477826,-9.646953804,1.790510892
*OC(=O)CCCCCCCC(*)=O,17.313,11.47083758,-363071.4081,3.178858478,-9.689740572,1.781097009
*OC(=O)CCS(=O)(=O)CCC(*)=O,15.256,11.59482642,-633348.3449,7.147863356,-10.12842118,1.466405237
*OC(=O)CCS(=O)(=O)Cc1ccc(CS(=O)(=O)CCC(*)=O)cc1,,10.31437444,-1172112.965,7.931780092,-9.477604693,0.836769751
*OC(=O)CCSCCC(*)=O,15.149,10.46690749,-538925.7204,4.235491659,-8.890880957,1.576026534
*OC(=O)CCSCCSCCC(*)=O,22.085,10.37485535,-838192.1832,2.012653394,-8.825611029,1.549244319
*OC(=O)CCSCc1ccc(CSCCC(*)=O)cc1,,9.787630009,-983269.1594,2.218771367,-8.624797917,1.162832093
*OC(=O)CCSc1ccc(SCCC(*)=O)cc1,,9.611718804,-933902.3216,3.956800626,-8.524734392,1.086984412
*OC(=O)CCc1ccc(CCC(*)=O)cc1,,10.57693467,-434097.6387,1.161637344,-8.98514767,1.591787004
*OC(=O)CS(=O)(=O)CCS(=O)(=O)CC(*)=O,19.587,11.11317626,-977656.6104,2.101756499,-10.75602873,0.357147525
*OC(=O)CSCCSCC(*)=O,18.114,10.17061637,-788825.9128,1.342014797,-8.915124913,1.255491458
*OC(=O)CSCc1ccc(CSCC(*)=O)cc1,,9.965467582,-933895.7321,4.553906863,-8.921618265,1.043849317
*OC(=O)Cc1ccc(CC(*)=O)cc1,18.436,10.61463733,-384728.5869,2.348732375,-9.117105319,1.497532006
*OC(=O)OC1CC2CC(*)CC(C1)O2,16.619,12.06710659,-409546.7082,1.682810594,-9.423626289,2.643480305
*OC(=O)OC1COC2C(*)COC12,13.867,12.50060271,-407398.3779,0.64303391,-9.846853004,2.65374971
*OC(=O)c1ccc(C(*)=O)cc1,15.398,9.680025769,-335367.9557,3.276143222,-10.070559,-0.390533235
*OC(=O)c1ccc(C(C)(C)c2ccc(C(*)=O)cc2)cc1,,9.584437445,-554491.0598,4.206114401,-9.293437802,0.290999643
*OC(=O)c1ccc(Cc2ccc(C(*)=O)cc2)cc1,,9.598984399,-505124.8088,1.58468643,-9.359173477,0.239810922
*OC(=O)c1cccc(C(*)=O)c1,15.205,10.06927165,-335368.3726,2.072911479,-10.04363733,0.025634318
*OC(C(*)=O)C(C)C,10.021,11.30193009,-217846.7803,4.171130863,-9.631496915,1.670433172
*OC(C)(C)C(*)(C)C,11.564,12.65165643,-196073.1215,1.503172707,-9.980985763,2.670670665
*OC(C)(C)C(*)=O,8.298,11.39998743,-193170.3352,2.845783641,-9.786069009,1.613918418
*OC(C)(C)C(*)C,9.903,12.73961045,-171390.207,1.550234777,-10.03407402,2.705536421
*OC(C)(CC(*)=O)C(F)(F)F,10.111,11.44158265,-404773.1895,1.756181197,-10.10223892,1.339343725
*OC(C)C(*)=O,6.563,11.39032782,-168483.3187,2.905545372,-9.862565642,1.527762176
*OC(C)C(*)C,8.188,12.94230047,-146704.787,1.583634283,-10.13989852,2.802401947
*OC(C)C(=O)NC(C)C(*)=O,13.31,11.03885674,-323773.6313,3.277149264,-9.730400622,1.30845612
*OC(C)C(=O)OCC(*)=O,10.803,11.65228315,-311556.0373,3.878550064,-10.30353083,1.348752316
*OC(C)CC(*)=O,8.378,11.40044738,-193166.9478,1.435602922,-9.78033834,1.62010904
*OC(C)CCCC(C)C(*)=O,15.45,11.32826844,-291898.9899,1.28252901,-9.688468854,1.639799588
*OC(C)CCCCC(*)=O,,11.12097352,-267216.8597,3.889440205,-9.813599195,1.307374327
*OC(C)CCOC(=O)C(*)=O,12.635,10.20739363,-336233.4595,1.655468381,-10.11170997,0.095683669
*OC(C)CCOC(=O)CC(*)=O,14.425,11.38389324,-360920.8535,2.357989692,-9.928297439,1.455595799
*OC(C)CCOC(=O)CCC(*)=O,15.721,11.44833942,-385595.7875,3.480025063,-9.743513663,1.70482576
*OC(C)CCOC(=O)CCCC(*)=O,18.059,11.64464619,-410290.2259,4.033713113,-9.88794037,1.756705823
*OC(C)CCOC(=O)COCC(*)=O,17.03,11.08525181,-432813.0076,1.148442217,-9.869168305,1.216083503
*OC(C)CCOC(=O)c1ccc(C(*)=O)cc1,23.586,9.645073564,-481315.8951,3.379603552,-9.910924525,-0.265850961
*OC(C)CCOC(=O)c1cccc(-c2cccc(C(*)=O)c2)c1,,9.26401973,-626390.3426,5.791507435,-9.067152494,0.196867236
*OC(C)CCOC(=O)c1cccc(C(*)=O)c1,23.281,10.06138809,-481318.0019,2.573437059,-9.892650265,0.16873783
*OC(C)CCOC(=O)c1ccccc1-c1ccccc1C(*)=O,,9.579921412,-626387.835,2.469021147,-9.15936029,0.420561122
*OC(C)CCOC(=O)c1ccccc1C(*)=O,22.994,9.854848568,-481310.1594,3.894736137,-9.852673534,0.002175034
*OC(C)CNC(=O)CC(*)C,14.802,11.80668196,-301992.7735,2.938816139,-9.437207662,2.369474297
*OC(C)COC(*)=O,9.019,13.12042376,-240403.7452,3.271655179,-10.55227022,2.568153544
*OC(C)COC(=O)/C=C(/CC(*)=O)c1cc(C)ccc1OC,,8.94716771,-626494.4951,1.4149383,-8.469173357,0.477994353
*OC(C)COC(=O)/C=C(/CC(*)=O)c1ccc(OCC)cc1,,8.966127733,-626490.9154,2.488041352,-8.425987633,0.5401401
*OC(C)COC(=O)/C=C/C(*)=O,15.148,9.733389442,-360151.4358,3.224702271,-10.13495842,-0.401568975
*OC(C)COC(=O)C(*)=O,10.961,10.21084594,-311547.7411,2.89645068,-10.14253778,0.068308165
*OC(C)COC(=O)CCC(*)=O,14.439,11.37788635,-360922.7116,4.611775767,-9.712374181,1.665512168
*OC(C)COC(=O)CCCC(*)=O,15.997,11.36784837,-385606.9927,3.598985665,-9.759471605,1.608376767
*OC(C)COC(=O)CCCCC(*)=O,18.131,11.6737686,-410288.6184,4.353221892,-9.847124186,1.826644419
*OC(C)COC(=O)CCCCSCCCCC(*)=O,,10.34010156,-758926.1425,4.205620637,-8.581178755,1.758922809
*OC(C)COC(=O)COCC(*)=O,15.11,11.28812109,-408132.3887,3.489474932,-9.785149412,1.502971675
*OC(C)COC(=O)c1ccc(-c2ccc(C(*)=O)cc2)cc1,,8.888596891,-601710.7423,1.677012613,-9.171155771,-0.282558879
*OC(C)COC(=O)c1ccc(C(*)=O)cc1,21.761,9.642756931,-456633.2354,3.218053408,-9.883590534,-0.240833603
*OC(C)COC(=O)c1cccc(-c2cccc(C(*)=O)c2)c1,,9.220389144,-601707.3295,2.520087448,-9.026843135,0.193546009
*OC(C)COC(=O)c1cccc(C(*)=O)c1,21.56,9.980474327,-456633.6746,4.676597838,-9.911008396,0.069465931
*OC(C)COC(=O)c1ccccc1-c1ccccc1C(*)=O,,9.444344056,-601707.0198,4.544700054,-9.177511596,0.26683246
*OC(C)COC(=O)c1ccccc1C(*)=O,21.223,9.867640923,-456627.6272,1.879204613,-9.556568836,0.311072087
*OC(C=C)CC(*)=O,9.971,11.25434182,-217078.5062,2.696465423,-9.832113133,1.42222869
*OC(CC(*)=O)C(C)(C)C,13.4,11.49698412,-267218.5258,3.208189276,-9.793087943,1.703896172
*OC(CC(*)=O)C(C)(Cl)Cl,13.778,11.58326157,-794736.3257,2.374401503,-9.987277123,1.595984444
*OC(CC(*)=O)C(C)C,11.782,11.38412631,-242533.5662,1.866363148,-9.75152673,1.632599576
*OC(CC(*)=O)C(Cl)(Cl)Cl,13.899,11.02970706,-1058483.426,2.989626766,-10.10658317,0.923123888
*OC(CC(*)=O)C(Cl)Cl,12.095,11.54128427,-770045.6762,2.405020318,-10.06517746,1.476106811
*OC(CC(*)=O)C1CCC=CO1,15.094,11.07417671,-337597.1271,5.010530067,-8.872864125,2.201312582
*OC(CC(*)=O)C1CO1,10.133,11.54513815,-264288.9241,3.123886493,-9.718815081,1.826323072
*OC(CC(C)C)C(*)=O,11.788,11.39237546,-242530.4062,3.323899075,-9.84342796,1.5489475
*OC(CC)(CC)C(*)=O,11.635,11.32417913,-242536.0491,2.950445097,-9.694963827,1.629215302
*OC(CC)C(*)=O,8.212,11.35684128,-193166.5266,2.898430211,-9.831902127,1.524939153
*OC(CC)CC(*)=O,10.131,11.58896789,-217850.4381,3.26355133,-9.683628353,1.90533954
*OC(CCCCC)CC(*)=O,15.389,11.43603271,-291898.8309,2.288051344,-9.737730205,1.698302504
*OC(CCCCCC)CC(*)=O,17.062,11.46461731,-316583.9687,2.889011722,-9.96304878,1.50156853
*OC(CCOc1ccccc1)CC(*)=O,20.701,9.976064902,-410139.7658,1.434276273,-8.45541931,1.520645592
*OC(CCc1ccccc1)CC(*)=O,19.959,10.61645373,-362919.8163,2.824125839,-9.053887934,1.562565797
*OC(CCl)C(*)CCl,11.766,12.94570871,-723590.1052,1.450335905,-10.6326164,2.313092311
*OC(CCl)CC(*)=O,10.157,11.66962189,-481608.6994,3.761877576,-10.02429555,1.645326335
*OC(COC(*)=O)COC(C)(C)C,16.67,12.08777626,-386358.6829,2.35220916,-9.899246851,2.188529408
*OC(COC(*)=O)COc1ccccc1,19.508,10.5092383,-432694.4742,2.830949417,-8.818128911,1.691109388
*OC(COCCCC)COC(*)=O,16.621,12.48205243,-386350.5707,1.959675627,-9.906884532,2.5751679
*OC(COCCOC)COC(*)=O,15.826,12.68369501,-408878.3106,2.36644589,-10.05738868,2.626306323
*OC(COc1ccccc1)CC(*)=O,18.957,10.29984132,-385457.052,1.717573286,-8.805644352,1.494196972
*OC(F)(C(*)(F)F)C(F)(F)F,6.834,14.8028406,-495845.0834,1.222397794,-12.30877285,2.494067748
*OC(F)(C(=O)N([Li])S(=O)(=O)C(F)(F)C(*)(F)F)C(F)(F)F,16.332,10.50456831,-1099763.646,5.994207177,-10.6477926,-0.143224288
*OC(F)(F)C(F)(F)C(*)(F)F,6.865,14.71011224,-495843.9104,0.897203604,-12.2950288,2.41508344
*OC(F)(F)C(F)(F)C(F)(F)C(*)(F)F,8.755,14.47801482,-645128.7464,2.78913517,-12.18771316,2.290301653
*OC(F)(F)OC(F)(F)C(*)(F)F,7.481,14.49995115,-543078.806,3.565031312,-12.39869933,2.101251826
*OC([2H])([2H])C(*)([2H])[2H],4.636,13.00060923,-97334.79835,1.616221247,-10.13653613,2.864073108
*OC([2H])([2H])C([2H])([2H])OC(=O)c1c([2H])c([2H])c(C(*)=O)c([2H])c1[2H],19.861,9.636046059,-431946.1902,3.135667735,-9.911567637,-0.275521579
*OC(c1ccc(Cl)cc1)C(C)(C)C(*)=O,,10.52078133,-651368.1558,2.367438172,-9.114130759,1.406650571
*OC(c1ccc(OC)cc1)C(C)(C)C(*)=O,,10.18058546,-434826.2428,4.390698055,-8.584056849,1.59652861
*OC(c1ccccc1)C(C)(C)C(*)=O,19.644,10.75666185,-362922.2853,2.633814004,-9.004360791,1.752301055
*OC(c1ccco1)C(C)(C)C(*)=O,16.606,10.67866574,-361526.9404,3.116651206,-8.873229673,1.805436064
*OC1=CC(=O)C(*)=CC1=O,11.919,8.39963669,-286729.2248,1.986463182,-9.853945074,-1.454308384
*OC1C(C)(C)C(*)C1(C)C,14.574,12.10096194,-244667.0202,1.346995472,-9.565389099,2.535572837
*OC1C(C)(C)C(OC(*)=O)C1(C)C,16.931,12.20815111,-363054.3927,2.567497132,-9.823740782,2.384410332
*OC1C(CO)OC(*)C(N)C1O,13.993,11.84842062,-371736.4512,2.040779173,-9.425188195,2.423232424
*OC1C(CO)OC(*)C(NC(C)=O)C1O,17.82,11.58126266,-467587.2635,5.962715121,-9.386716574,2.194546086
*OC1C(CO)OC(*)C(O)C1O,13.41,11.66846923,-384210.5612,4.548589233,-9.624888637,2.043580588
*OC1C(COCC(=O)O)OC(*)C(O)C1O,17.606,12.29468645,-527278.3682,2.054883224,-9.692610591,2.602075855
*OC1C(COCO)OC(*)C(O)C1O,16.027,11.40269322,-456105.4066,4.483672804,-9.316571001,2.086122221
*OC1C(O)C(*)OC(CO)C1O,13.431,12.0610875,-384214.5023,2.708898773,-9.765435814,2.295651681
*OC1C=CC(*)CC1,10.871,11.70055219,-194546.6034,1.900258372,-9.372472642,2.328079545
*OC1CC(C)CC(*)O1,11.52,12.40369371,-242539.9855,1.909146745,-9.579318085,2.824375628
*OC1CC(c2ccccc2)CC(*)O1,19.768,11.01570193,-362928.8704,1.832815345,-9.146046677,1.86965525
*OC1CCC(C=C)CC1*,14.515,12.22595297,-243906.4718,1.407503539,-9.589240295,2.63671268
*OC1CCC(NC(*)=O)CC1,14.141,11.96348522,-301229.4517,4.822396496,-9.540749622,2.422735597
*OC1CCC(OC(*)=O)CC1,13.38,12.60492538,-313700.7001,3.451102388,-10.21677389,2.388151489
*OC1CCC(OC(=O)C(*)=O)CC1,15.282,10.18356626,-384851.7116,1.812583434,-10.07133901,0.112227251
*OC1CCC(OC(=O)CCC(*)=O)CC1,,11.31208226,-434200.9344,3.543291808,-9.884831052,1.427251209
*OC1CCCC(*)O1,9.79,12.38920163,-217850.9582,2.250810645,-9.582975932,2.806225696
*OC1CCCC1*,9.153,12.6459119,-170628.6879,1.660869494,-9.874333665,2.771578234
*OC1CCCCC1*,,12.84490936,-195318.7539,1.579058944,-9.989549108,2.855360257
*OC1CCCCC1OC(*)=O,13.419,12.63690892,-313697.1057,3.523570625,-10.10439899,2.532509928
*OC1CCCCCC1*,12.598,12.81175434,-219995.5297,1.619492144,-9.991892779,2.819861563
*OC1CCCCCCC1*,14.689,12.80634493,-244633.0906,1.694457935,-9.91819026,2.888154668
*OC1OC(*)C2CCCCC12,14.263,12.72373938,-291147.307,1.199579956,-9.873264534,2.850474848
*OCC(F)(F)C(F)(F)C(F)(F)COc1nc(F)nc(*)c1F,19.19,10.51947754,-882240.2506,1.754145215,-9.950677529,0.568800016
*OCCOc1cc(*)nc2ccc(C)cc12,23.694,9.225185608,-420847.57,3.875675752,-8.328712087,0.896473521
*OCCOc1cc(*)nc2ccc(OC)cc12,24.7,8.782360518,-468061.3982,3.520086199,-7.815040074,0.967320444
*OCCOc1cc(*)nc2ccccc12,21.625,9.266056585,-396162.3313,2.614046806,-8.512646245,0.753410341
*ON(C(F)(F)F)C(F)(Cl)C(*)(F)F,9.981,13.1275007,-819000.929,2.312482154,-11.426609,1.700891708
*ON(C(F)(F)F)C(F)(F)C(*)(F)F,,13.73227886,-592868.3269,2.521709114,-11.65651952,2.075759344
*ON(C(F)(F)F)C(F)(F)C(*)(F)SC(F)(F)F,13.285,7.787411645,-991982.6236,1.378976256,-10.80463199,-3.017220349
*OP(=O)(Oc1c(Cl)c(Cl)c(*)c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,44.084,9.941600259,-3290415.358,2.792636779,-9.665014284,0.276585975
*OP(=O)(Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)c(Cl)c(*)c(Cl)c1Cl,39.884,10.15010818,-2713544.437,2.404893099,-9.638829544,0.511278634
*OP(=O)(Oc1c(Cl)cccc1Cl)Oc1c(Cl)c(Cl)c(*)c(Cl)c1Cl,36.594,10.08978746,-2425105.62,3.890263905,-9.550227668,0.539559791
*OP(=O)(Oc1ccc(Cl)cc1)Oc1c(Cl)c(Cl)c(*)c(Cl)c1Cl,34.945,9.913266251,-2136668.231,3.005193955,-9.447947076,0.465319174
*OP(=O)(Oc1ccccc1)Oc1c(Cl)c(Cl)c(*)c(Cl)c1Cl,33.343,10.12820144,-1848226.504,1.678860737,-9.538744357,0.589457079
*OP(=O)(Oc1ccccc1)Oc1ccc(*)cc1,24.654,10.94197989,-694469.4645,3.472791728,-9.294267538,1.647712351
*OS(=O)(=O)c1cc(C)c(*)c(C)c1,18.157,10.37098559,-586737.3461,5.463996096,-9.630053686,0.740931907
*OS(=O)(=O)c1ccc(*)cc1,14.222,10.84463492,-537366.7511,5.007253055,-10.23586181,0.608773107
*O[SiH](*)C,6.271,12.90578663,-255134.0257,1.776084425,-10.7346279,2.171158725
*O[Si](*)(C([2H])([2H])[2H])C([2H])([2H])[2H],8.001,12.96905104,-279828.9958,1.198133833,-10.52592469,2.443126343
*O[Si](*)(C)C,7.999,12.88416722,-279828.4876,2.024392408,-10.49255893,2.391608291
*O[Si](*)(C)C=C,9.725,11.95954092,-303736.2962,1.362727512,-10.29853122,1.661009697
*O[Si](*)(C)CC,9.717,12.62343732,-304509.2147,1.267606833,-10.18533165,2.438105673
*O[Si](*)(C)CCC,11.621,12.76513559,-329192.2177,1.131909926,-10.33496174,2.430173855
*O[Si](*)(C)CCC#N,11.737,12.82818804,-362427.8568,3.457402243,-10.82148697,2.006701069
*O[Si](*)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,17.416,13.00182872,-963972.0662,1.723280553,-10.59780232,2.404026402
*O[Si](*)(C)CCC(F)(F)C(F)(F)C(F)(F)F,15.45,12.78879882,-814685.1188,2.555775949,-10.70095698,2.087841843
*O[Si](*)(C)CCC(F)(F)F,11.675,13.0056905,-516116.1222,3.729316362,-10.87347705,2.13221345
*O[Si](*)(C)CCCC,13.113,12.50100781,-353874.1422,2.020222678,-10.11201196,2.388995845
*O[Si](*)(C)CCCC(=O)O,14.023,12.61332639,-447589.8029,2.811166016,-10.30020764,2.313118755
*O[Si](*)(C)CCCC(=O)OC,15.999,12.2580547,-472261.6889,1.989169655,-9.987931293,2.270123407
*O[Si](*)(C)CCCC(=O)OCC,17.583,12.62496727,-496949.8005,0.419555788,-10.2637428,2.36122447
*O[Si](*)(C)CCCC(=O)OCCO,17.945,12.50366352,-544167.8654,2.988634639,-10.25762818,2.246035337
*O[Si](*)(C)CCCCC,15.111,12.48235309,-378556.5856,2.029918203,-10.09126074,2.391092359
*O[Si](*)(C)CCCCC1COC(=O)O1,18.973,11.8614123,-568103.1064,7.421112827,-9.621300471,2.240111829
*O[Si](*)(C)CCCCCC,16.723,12.65547221,-403237.7747,1.100096064,-10.22685399,2.428618214
*O[Si](*)(C)CCCc1ccccc1O,22.279,10.0878289,-521496.7901,3.60294096,-8.108427325,1.979401575
*O[Si](*)(C)CCc1ccc(O)cc1,20.522,10.19489558,-496807.2817,2.158984531,-8.364193795,1.830701782
*O[Si](*)(C)c1c(F)c(F)c(F)c(F)c1F,16.132,10.56886119,-711702.3737,1.89307724,-9.808075022,0.760786163
*O[Si](*)(C)c1ccc(C)cc1,18.122,10.56433484,-424899.3148,1.970619268,-9.134694233,1.429640603
*O[Si](*)(C)c1ccccc1,16.067,10.86310345,-400213.1105,0.935331458,-9.286904872,1.576198575
*O[Si](*)(CC)CC,11.485,12.47142395,-329189.4184,1.173932786,-10.07032237,2.401101574
*O[Si](*)(CCC(F)(F)F)CCC(F)(F)F,15.096,12.69051624,-752402.2206,3.10549688,-10.68041661,2.010099623
*O[Si](*)(CCC)CCC,15.102,12.43041151,-378555.6158,1.235335697,-10.08352233,2.34688918
*O[Si](*)(CCC)c1ccccc1,19.573,10.81114204,-449577.1949,2.082547917,-9.418392881,1.392749164
*O[Si](*)(c1ccccc1)c1ccc(C)cc1,26.388,10.24191706,-545284.3156,1.058089507,-8.983840854,1.258076203
*O[Si](*)(c1ccccc1)c1ccccc1,24.257,10.49410201,-520599.2913,1.368350312,-9.276547327,1.217554679
*O[Si](C)(C)CC[Si](*)(C)C,18.838,11.82326857,-561030.2619,1.846919857,-9.54163918,2.281629387
*O[Si](C)(C)Oc1ccc(*)cc1,18.084,10.61387332,-472162.0235,0.838343437,-8.66024931,1.953624014
*O[Si](C)(C)[Si](*)(C)C,15.856,10.9785591,-511653.9045,1.15189822,-9.065069072,1.913490024
*O[Si](C)(Oc1ccc(*)cc1)c1ccccc1,26.422,10.12018835,-592547.2417,0.932669526,-8.745893255,1.374295097
*Oc1c(C(C)C)cc(C(*)=O)cc1C(C)C,,9.421511228,-412300.1466,4.784273754,-8.695511018,0.72600021
*Oc1c(C)cc(*)cc1-c1ccccc1,,9.694117487,-362802.3936,1.931121032,-8.267940397,1.42617709
*Oc1c(C)cc(*)cc1C,,10.50127047,-242415.257,1.479176658,-8.336304964,2.164965504
*Oc1c(C)cc(*)cc1C(C)CCCCCCCCCCCC,37.725,10.45158387,-563287.8994,1.902350438,-8.274263603,2.177320269
*Oc1c(C)cc(/N=N/c2ccc(C(*)=O)cc2)cc1C,,7.725257867,-527361.926,4.4452931,-8.320972141,-0.595714274
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(*)=O)c(Cl)c2)cc1Cl,,9.831759576,-1156802.1,1.226164845,-8.510585104,1.321174472
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)CCCCC(*)=O)c(C)c2)cc1C,45.6,9.695831066,-799174.8131,4.620607624,-8.072724058,1.623107008
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)CCCCCC(*)=O)c(C)c2)cc1C,47.627,9.880120095,-823858.9622,1.421195541,-8.064981246,1.815138849
*Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)CCCCCCCCC(*)=O)c(C)c2)cc1C,52.798,9.997366853,-897906.412,3.887505698,-8.129756526,1.867610327
*Oc1c(C)cc(CC(*)C=C)cc1C,,10.20536949,-340375.0139,1.320798429,-8.157260812,2.048108681
*Oc1c(CC(C)C)cc(*)cc1-c1ccccc1,,9.659703106,-436852.6193,2.022730382,-8.268615025,1.39108808
*Oc1c(CC)cc(*)cc1-c1ccccc1,24.919,9.639322056,-387488.2744,1.625318006,-8.351315638,1.288006418
*Oc1c(CCC)cc(*)cc1-c1ccccc1,,9.689416089,-412168.0757,1.99755325,-8.26204693,1.42736916
*Oc1c(CCCCC)cc(*)cc1-c1ccccc1,,9.686733216,-461533.5548,2.040420963,-8.262851349,1.423881867
*Oc1c(CCCCCCC)cc(*)cc1-c1ccccc1,,9.674929452,-510898.8165,1.864930333,-8.269851534,1.405077918
*Oc1c(CCCCCCCCC)cc(*)cc1-c1ccccc1,37.617,9.62710928,-560264.5083,1.685543385,-8.348766189,1.278343091
*Oc1c(Cl)cc(*)cc1Cl,14.739,,,,,
*Oc1c(Cl)cc(C(c2cc(Cl)c(OC(*)=O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl,,9.678145671,-2524943.09,1.114567855,-9.201412223,0.476733448
*Oc1c(Cl)cc(C2(c3cc(Cl)c(OC(*)=O)c(Cl)c3)CCCCC2)cc1Cl,,9.790382168,-1757602.325,4.117132866,-8.909052392,0.881329776
*Oc1c(OC)cc(*)cc1OC,16.082,10.27519322,-336842.3401,2.298249533,-7.860490261,2.41470296
*Oc1c([2H])c([2H])c(C(c2c([2H])c([2H])c(OC(*)=O)c([2H])c2[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c1[2H],,9.98718849,-530547.539,1.565155642,-8.396459873,1.590728617
*Oc1cc(C)c(*)cc1C,,10.35318966,-242414.8384,1.393858443,-8.318582153,2.034607509
*Oc1cc(C)c(CC(*)C=C)cc1C,,10.1791697,-340374.1544,1.567839141,-8.125902745,2.05326695
*Oc1cc(CCC)cc(OC(=O)c2cccc(C(*)=O)c2)c1,,8.777161406,-601707.0208,2.245987558,-8.687685805,0.089475601
*Oc1cc(Cl)c(C(C)(C)c2c(Cl)cc(OC(*)=O)cc2Cl)c(Cl)c1,,9.882295596,-1684293.569,1.260735862,-8.896637097,0.985658498
*Oc1cc(Cl)cc(Cl)c1*,14.867,10.38780894,-769928.5208,2.343285858,-9.237342543,1.150466394
*Oc1cc(OC)c(*)cc1OC,16.027,9.992615074,-336845.4123,3.536717194,-7.818382006,2.174233068
*Oc1ccc(*)cc1,,10.50416432,-193044.4071,1.347546387,-8.60099303,1.903171287
*Oc1ccc(-c2ccc(C(*)=O)cc2)cc1,,8.61635526,-409270.0502,4.412598356,-8.428247293,0.188107967
*Oc1ccc(-c2ccc(OC(=O)CCCCCC(*)=O)cc2)cc1,,9.493026884,-651068.7626,5.072177484,-8.191378797,1.301648088
*Oc1ccc(-c2ccc(OC(=O)CCCCCCC(*)=O)cc2)cc1,,9.529141995,-675752.0017,3.523887951,-8.207124841,1.322017154
*Oc1ccc(-c2ccc(OC(=O)CCCCCCCCC(*)=O)cc2)cc1,41.422,9.370549434,-725116.0318,3.004678964,-8.064492642,1.306056792
*Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCC(*)=O)cc2)cc1,42.936,9.520688934,-749795.6589,2.433744376,-8.203053609,1.317635326
*Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCCCC(*)=O)cc2)cc1,46.053,9.549330868,-799164.846,4.20731993,-8.226406511,1.322924357
*Oc1ccc(/C=C/C(*)=O)cc1,18.712,8.591945911,-312792.6517,4.21845536,-8.528182535,0.063763377
*Oc1ccc(/C=N/c2ccc(C)cc2)cc1*,28.55,8.722527575,-421473.0506,0.642463783,-8.081089777,0.641437798
*Oc1ccc(/C=N/c2ccccc2)cc1*,26.256,8.834325675,-396788.4811,1.114217258,-8.23818489,0.596140785
*Oc1ccc(/C=N/c2ccccc2OC)cc1*,28.95,8.695980808,-468686.3041,2.150564232,-7.920875616,0.775105192
*Oc1ccc(/N=C/Nc2ccc(*)cc2)cc1,27.121,9.209741513,-431545.2682,3.518328629,-7.689516787,1.520224726
*Oc1ccc(/N=N/c2ccc(*)cc2)cc1,,8.217222783,-406839.3789,1.485492262,-8.284225422,-0.067002639
*Oc1ccc(/N=N/c2ccc(C(*)=O)cc2)cc1,,7.858094469,-477990.6833,4.742587172,-8.51477784,-0.656683371
*Oc1ccc(/N=N/c2ccc(C(*)=O)cc2)cc1C,,7.795795429,-502676.1773,5.131638749,-8.414457464,-0.618662035
*Oc1ccc(/N=N/c2ccc(OC(=O)CC(C)CCC(*)=O)cc2C)c(C)c1,45.634,8.031902586,-769158.3591,5.121960567,-8.086334848,-0.054432262
*Oc1ccc(C(*)=O)cc1,13.316,9.588250574,-264197.118,3.003814754,-9.002737605,0.585512969
*Oc1ccc(C(*)=O)cc1CCC,18.703,9.509690376,-338248.842,4.350105512,-8.867542141,0.642148235
*Oc1ccc(C(*)=O)cc1CCCCCC,,9.508496277,-412296.5257,4.273955115,-8.851053392,0.657442885
*Oc1ccc(C(*)=O)cc1CCCCCCCCCC,,9.479973744,-511026.8421,3.079142595,-8.816122379,0.663851365
*Oc1ccc(C(*)=O)cc1CCCCCCCCCCCC,34.298,9.449184415,-560390.1351,3.203540968,-8.826383776,0.622800639
*Oc1ccc(C(*)=O)cc1CCCCCCCCCCCCCC,38.539,9.476465723,-609756.5695,3.425175558,-8.824712506,0.651753217
*Oc1ccc(C(*)=O)cc1Cl,15.327,9.52046549,-552639.8959,2.494378789,-9.215779792,0.304685697
*Oc1ccc(C(=C(Cl)Cl)c2ccc(OC(*)=O)cc2)cc1,31.959,9.18619265,-1081974.768,2.642246151,-8.395395461,0.790797189
*Oc1ccc(C(=O)CCCCC(=O)c2ccc(OC(*)=O)cc2)cc1,,9.186526311,-697540.609,6.05700646,-8.790494696,0.396031615
*Oc1ccc(C(=O)Nc2ccc(SCCC(*)=O)cc2)cc1,,9.013302882,-814455.5539,4.81784104,-8.126294832,0.887008049
*Oc1ccc(C(=O)OC(=O)c2ccc(*)cc2)cc1,26.47,9.427835952,-527670.7084,3.384141347,-9.081593095,0.346242857
*Oc1ccc(C(=O)c2ccc(*)cc2)cc1,,9.296522521,-409272.6291,4.142794801,-8.862896403,0.433626118
*Oc1ccc(C(C)(C)c2cc(Cl)c(OC(*)=O)c(Cl)c2)cc1,,9.656710123,-1107429.114,3.665669243,-8.571638037,1.085072086
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(C(C)C)c2)cc1C(C)C,39.059,9.882736182,-678650.9834,0.75056845,-8.205098047,1.677638135
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(C)c2)cc1C,,9.914972874,-579919.5222,2.254653104,-8.210584371,1.704388503
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(CC)c2)cc1CC,,9.914032484,-629285.0476,2.362837033,-8.257926983,1.656105501
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(Cl)c2)cc1,,9.775701148,-818988.7637,2.313300988,-8.458208429,1.317492719
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(Cl)c2)cc1C,,9.725177874,-843673.9967,4.193665216,-8.355962138,1.369215736
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)c(Cl)c2)cc1Cl,,9.814067226,-1107429.543,2.539567184,-8.65512986,1.158937366
*Oc1ccc(C(C)(C)c2ccc(OC(*)=O)cc2)cc1,,9.960737627,-530547.3669,2.402559193,-8.389230776,1.571506851
*Oc1ccc(C(C)(C)c2ccc(OC(*)=S)cc2)cc1,,9.006273944,-733209.4588,5.660615672,-8.549301612,0.456972332
*Oc1ccc(C(C)(C)c2ccc(OC(=O)/C=C/C(*)=O)cc2)cc1,,7.965377558,-650295.746,3.825113579,-8.449117556,-0.483739998
*Oc1ccc(C(C)(C)c2ccc(OC(=O)C(*)=O)cc2)cc1,,8.39989317,-601691.5458,1.632233011,-8.441835168,-0.041941998
*Oc1ccc(C(C)(C)c2ccc(OC(=O)CCC(*)=O)cc2)cc1,,9.852961359,-651068.743,3.68959589,-8.255608288,1.597353071
*Oc1ccc(C(C)(CC(C)C)c2ccc(OC(*)=O)cc2)cc1,,9.900293824,-604592.4631,0.923300752,-8.366527575,1.533766248
*Oc1ccc(C(C)(CC(C)C)c2ccc(OC(*)=S)cc2)cc1,,8.99389733,-807254.3183,4.544772869,-8.53664563,0.4572517
*Oc1ccc(C(C)(CC)c2ccc(OC(*)=O)c(C)c2)cc1C,,9.938676173,-604601.658,1.823398186,-8.238550846,1.700125327
*Oc1ccc(C(C)(CC)c2ccc(OC(*)=O)c(Cl)c2)cc1Cl,,9.860056964,-1132110.693,2.770057984,-8.667510891,1.192546073
*Oc1ccc(C(C)(CC)c2ccc(OC(*)=O)cc2)cc1,,9.907608869,-555229.9592,0.712315658,-8.349166909,1.55844196
*Oc1ccc(C(C)(CC)c2ccc(OC(*)=S)cc2)cc1,,9.033828575,-757893.5234,2.564735542,-8.410570887,0.623257688
*Oc1ccc(C(C)(CC)c2ccc(OC(=O)/C=C/C(*)=O)cc2)cc1,,7.89193327,-674977.06,3.229001097,-8.440354105,-0.548420835
*Oc1ccc(C(C)(CCC#N)c2ccc(OC(*)=O)cc2)cc1,,10.00509948,-613147.3115,4.387366286,-8.677569185,1.327530293
*Oc1ccc(C(C)(CCC(=O)OCC)c2ccc(OC(=O)c3cccc(C(*)=O)c3)cc2)cc1,50.038,8.474944162,-939215.488,3.173565789,-8.412685948,0.062258214
*Oc1ccc(C(C)(CCC)c2ccc(OC(*)=O)cc2)cc1,,9.894420608,-579909.8477,1.136053068,-8.321987768,1.57243284
*Oc1ccc(C(C)(CCCC)c2ccc(OC(*)=O)cc2)cc1,,9.956835072,-604595.3181,2.511145564,-8.379737572,1.5770975
*Oc1ccc(C(C)(c2ccc(*)cc2)C(F)(F)F)cc1,,10.17340329,-599086.2778,2.407720247,-8.601071931,1.572331358
*Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(*)=O)cc2)cc1,,9.757709412,-650933.6211,2.882653422,-8.472938841,1.284770571
*Oc1ccc(C(C)c2ccc(OC(*)=O)c(C)c2)cc1C,,9.999069114,-555236.8745,1.39588705,-8.302497274,1.69657184
*Oc1ccc(C(C)c2ccc(OC(*)=O)cc2)cc1,,9.9733919,-505864.5946,1.242621539,-8.425802629,1.547589271
*Oc1ccc(C(CC)(CC)c2ccc(OC(*)=S)cc2)cc1,,8.988155837,-782574.6233,5.754177785,-8.525971355,0.462184482
*Oc1ccc(C(CC)(c2ccccc2)c2ccc(OC(=O)c3ccc(C(*)=O)cc3)cc2)cc1,52.576,8.121406131,-891844.1712,3.057916584,-8.45082658,-0.329420448
*Oc1ccc(C(CC)c2ccc(OC(*)=O)cc2)cc1,,9.81070048,-530543.9736,1.772788898,-8.351892835,1.458807644
*Oc1ccc(C(CC)c2ccc(OC(*)=S)cc2)cc1,,9.003932566,-733209.6415,5.746072691,-8.542639715,0.461292851
*Oc1ccc(C(CCC)(CCC)c2ccc(OC(*)=O)c(C)c2)cc1C,40.076,9.846750844,-678643.4775,2.869698228,-8.263147828,1.583603016
*Oc1ccc(C(CCC)(CCC)c2ccc(OC(*)=O)cc2)cc1,,9.886530092,-629273.2294,2.213437093,-8.358429562,1.528100529
*Oc1ccc(C(CCC)c2ccc(OC(*)=O)cc2)cc1,,10.00098341,-555230.2034,0.8882024,-8.480972426,1.520010979
*Oc1ccc(C(CCC)c2ccc(OC(*)=S)cc2)cc1,,9.089716703,-757892.0799,5.075521024,-8.619551011,0.470165692
*Oc1ccc(C(CCCC)(CCCC)c2ccc(OC(*)=O)cc2)cc1,39.47,9.855016752,-678638.3243,0.961930081,-8.366400373,1.488616379
*Oc1ccc(C(CCCCC)(CCCCC)c2ccc(OC(*)=O)cc2)cc1,42.883,9.900423152,-728005.3906,1.8729303,-8.404150334,1.496272818
*Oc1ccc(C(c2ccc(OC(*)=O)cc2)C(C)C)cc1,,9.940080507,-555231.3959,1.272445683,-8.402192617,1.53788789
*Oc1ccc(C(c2ccc(OC(*)=S)cc2)C(C)C)cc1,,8.94552562,-757892.4009,4.082087247,-8.530736185,0.414789435
*Oc1ccc(C(c2ccc(OC(*)=S)cc2)C(CC)CC)cc1,,9.071611568,-807259.3537,2.936937944,-8.409260189,0.66235138
*Oc1ccc(C(c2ccc(OC(=O)c3cccc(C(*)=O)c3)cc2)c2ccccc2C(=O)O)cc1,51.411,8.467344816,-960882.205,4.137995412,-8.394297477,0.073047339
*Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OC(=O)c3ccc(C(*)=O)cc3)cc2)cc1,59.223,8.086420972,-987548.3977,1.078310628,-8.445015621,-0.35859465
*Oc1ccc(C2(c3ccc(OC(*)=O)c(C)c3)CC3CCC2C3)cc1C,38.023,9.845261172,-677135.6174,2.387450665,-8.197410952,1.64785022
*Oc1ccc(C2(c3ccc(OC(*)=O)c(C)c3)CCCCC2)cc1C,,9.920845305,-653210.8435,1.726287334,-8.206721919,1.714123386
*Oc1ccc(C2(c3ccc(OC(*)=O)c(Cl)c3)CC3CCC2C3)cc1Cl,,9.728209618,-1204645.946,4.539826101,-8.568304097,1.159905521
*Oc1ccc(C2(c3ccc(OC(*)=O)c(Cl)c3)CCCCC2)cc1Cl,,9.812795815,-1180724.315,1.429445861,-8.657253232,1.155542583
*Oc1ccc(C2(c3ccc(OC(*)=O)cc3)CC(C)CC(C)(C)C2)cc1,38.967,9.798189807,-677889.9899,2.830112304,-8.309031203,1.489158604
*Oc1ccc(C2(c3ccc(OC(*)=O)cc3)CC3CC2C2CCCC32)cc1,38.899,9.855229543,-701060.1747,0.918402201,-8.28805788,1.567171663
*Oc1ccc(C2(c3ccc(OC(*)=O)cc3)CCCC2)cc1,,9.99262348,-579157.0337,2.467362317,-8.35946419,1.633159289
*Oc1ccc(C2(c3ccc(OC(*)=O)cc3)CCCCC2)cc1,,9.952597301,-603838.0333,2.497204679,-8.365479356,1.587117945
*Oc1ccc(C2(c3ccc(OC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1,45.426,9.095349225,-770576.5276,0.638721758,-8.23454978,0.860799445
*Oc1ccc(C2(c3ccc(OC(=O)C(C)(C)C(*)=O)cc3)c3ccccc3-c3ccccc32)cc1,53.057,9.102073525,-915780.6848,2.585573907,-8.266688104,0.83538542
*Oc1ccc(C2(c3ccc(OC(=O)CCC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1,51.18,9.093062175,-891098.7058,3.372968159,-8.157213997,0.935848179
*Oc1ccc(C2(c3ccc(OC(=O)CCC(*)=O)cc3)c3ccccc3C(=O)c3ccccc32)cc1,52.822,8.644662918,-962254.6385,4.47463942,-8.623321357,0.021341562
*Oc1ccc(C2(c3ccc(OC(=O)CCCC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1,53.145,9.093597388,-915777.4913,1.925192623,-8.238783821,0.854813567
*Oc1ccc(C2(c3ccc(OC(=O)CCCCC(*)=O)cc3)c3ccccc3C(=O)c3ccccc32)cc1,56.358,8.611822476,-1011619.734,2.773108365,-8.56560633,0.046216146
*Oc1ccc(C2(c3ccc(OC(=O)CCCCCCCC(*)=O)cc3)c3ccccc3-c3ccccc32)cc1,60.651,9.094606598,-1014509.971,4.428537528,-8.19559467,0.899011928
*Oc1ccc(C2(c3ccc(OC(=O)c4ccc(C(*)=O)cc4)cc3)c3ccccc3C(=O)c3ccccc32)cc1,60.949,7.940174552,-1057945.077,1.523923059,-8.350581461,-0.41040691
*Oc1ccc(C2(c3ccc(OC(=O)c4cccc(C(*)=O)c4)cc3)c3ccccc3C(=O)c3ccccc32)cc1,60.53,8.565126606,-1057963.059,6.051412624,-8.55911801,0.006008596
*Oc1ccc(CC(*)=O)cc1,14.654,10.23632907,-288874.7452,2.109773528,-8.486838493,1.74949058
*Oc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(OC3COC4C(*)COC34)cc2)cc1,49.926,10.24262276,-986296.8738,1.543389425,-8.43102334,1.811599421
*Oc1ccc(Cc2ccc(*)cc2)cc1,,10.06825184,-362799.2503,1.402086131,-8.351366239,1.716885601
*Oc1ccc(Cc2ccc(OC(*)=O)c(C)c2)cc1C,,9.948687911,-530553.1097,2.874550039,-8.311302887,1.637385024
*Oc1ccc(Cc2ccc(OC(*)=O)cc2)cc1,,9.938555182,-481181.3177,0.372769701,-8.416070461,1.522484721
*Oc1ccc(Cc2ccc(OC(*)=S)cc2)cc1,,9.078892007,-683843.1076,5.376034924,-8.627401124,0.451490883
*Oc1ccc(Cc2ccc(OC(=O)CCCCC(*)=O)cc2)cc1,,9.982202583,-651064.5199,3.463486055,-8.45031788,1.531884703
*Oc1ccc(NC(=O)CCCCCCCCCC(=O)Nc2ccc(*)cc2)cc1,43.887,10.41367659,-772088.5074,5.132504404,-8.691200332,1.722476258
*Oc1ccc(NC(=O)NCCCCCCNC(*)=O)c(C)c1,,10.06675796,-612421.5091,2.930114202,-8.189144688,1.877613269
*Oc1ccc(NC(=O)NCCCCCCNC(*)=O)cc1C,,9.81774138,-612422.0589,3.593029218,-7.799521296,2.018220084
*Oc1ccc(NC(=O)c2ccc(*)cc2)cc1,25.54,8.878034136,-444016.4551,4.70534658,-8.22481256,0.653221576
*Oc1ccc(OC(*)=O)cc1,13.35,10.29526826,-311425.7021,1.657885032,-8.71272022,1.582548044
*Oc1ccc(OC(=O)C2CC2C(*)=O)cc1,20.604,9.839817077,-455856.4224,2.129762439,-8.70405316,1.135763917
*Oc1ccc(OC(=O)CCC(*)=O)cc1,18.901,10.24682601,-431947.7925,1.809372023,-8.529666641,1.71715937
*Oc1ccc(OC(=O)CCCCC(*)=O)cc1,22.84,10.27647449,-481308.679,2.748207279,-8.67846839,1.598006096
*Oc1ccc(OC(=O)CCCCCCCCC(*)=O)cc1,,10.25982442,-580041.2939,2.575133655,-8.642336269,1.617488156
*Oc1ccc(OC(=O)Oc2ccc(C(*)=O)cc2)cc1,27.724,8.960333391,-574878.9166,3.400530938,-8.694068246,0.266265145
*Oc1ccc(OC(=O)Oc2ccc(OC(*)=O)cc2)cc1Cl,29.217,10.13346449,-910550.3787,1.661722777,-8.891051065,1.242413429
*Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2)cc1,26.678,8.419058205,-527655.1354,3.607610781,-8.763084743,-0.344026538
*Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2)cc1Cl,28.814,8.534009313,-816098.0487,2.968292211,-8.978739485,-0.444730172
*Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2Sc2ccc(C)cc2)cc1,,8.200738503,-947307.4904,3.50353469,-8.538755061,-0.338016558
*Oc1ccc(OC(=O)c2ccc(C(*)=O)cc2Sc2ccccc2)cc1C,,8.227931624,-947309.5454,2.269536497,-8.546997684,-0.31906606
*Oc1ccc(OC(=O)c2cccc(C(*)=O)c2)cc1,26.261,8.763902643,-527655.4162,2.412454664,-8.694695385,0.069207258
*Oc1ccc(OC2(F)C(*)(F)C(F)(F)C2(F)F)cc1,18.4,10.08986295,-712032.4792,3.396086607,-8.86358798,1.226274971
*Oc1ccc(Oc2ccc(OC(*)=O)cc2)cc1,24.332,9.997901228,-503716.1104,1.835952379,-8.68441891,1.313482318
*Oc1ccc(Oc2cccc(*)n2)c(C)c1,23.295,9.174428883,-420090.4378,2.444526002,-7.880818824,1.293610058
*Oc1ccc(Oc2cccc(*)n2)cc1,20.83,9.79483839,-395408.289,1.765330827,-8.407422728,1.387415663
*Oc1ccc(P(C)(=O)c2ccc(*)cc2)cc1,26.367,9.967144609,-624661.6503,3.186830106,-8.848631751,1.118512858
*Oc1ccc(S(=O)(=O)c2ccc(*)cc2)cc1,,9.740762796,-682436.0608,5.929291548,-9.155553169,0.585209627
*Oc1ccc(S(=O)(=O)c2ccc(OC(*)=O)cc2)cc1,27.343,9.653565252,-800817.9605,4.802339898,-9.177801983,0.475763269
*Oc1ccc(S(=O)c2ccc(OC(*)=O)cc2)cc1,27.122,9.821139169,-753595.4413,2.877169366,-8.807575074,1.013564095
*Oc1ccc(SC(=O)Sc2ccc(*)cc2)cc1,30.429,9.798371923,-909080.7095,2.33426854,-8.778236099,1.020135824
*Oc1ccc(SSc2ccc(*)cc2)cc1,27.875,9.492665766,-837920.8684,2.251708585,-8.174154059,1.318511708
*Oc1ccc(Sc2ccc(*)cc2)cc1,24.387,9.59403068,-588018.6425,2.423687583,-8.157757056,1.436273624
*Oc1ccc(Sc2ccc(OC(*)=O)cc2)cc1,27.223,9.567694548,-706400.2878,2.405125958,-8.267705768,1.29998878
*Oc1ccc2cc(C(*)=O)ccc2c1,21.142,8.655771628,-360664.6178,3.460487396,-8.454397809,0.201373819
*Oc1cccc(*)c1C#N,,9.779592829,-250966.5904,3.302517752,-9.247810195,0.531782634
*Oc1cccc(C(*)=O)c1,13.114,9.343763504,-264195.4891,3.884687499,-9.001707336,0.342056169
*Oc1cccc(C(=O)c2ccc(*)cc2)c1,23.338,9.095066268,-409272.1418,2.071708764,-8.863249079,0.231817189
*Oc1cccc(NC(=O)c2ccc(*)cc2)c1,25.25,9.079483329,-444037.6675,4.48596026,-8.344970426,0.734512903
*Oc1cccc(OC(=O)C2CC2C(*)=O)c1,20.192,9.628692019,-455853.0169,4.209149772,-8.558498289,1.070193729
*Oc1cccc(OC(=O)CCC(*)=O)c1,19.188,10.3036139,-431943.666,2.612856034,-8.878672669,1.424941235
*Oc1cccc(OC(=O)Oc2ccc(OC(*)=O)cc2)c1,27.023,10.28262516,-622110.9003,2.416387517,-8.842063111,1.440562046
*Oc1cccc(OC(=O)c2ccc(C(C)(C)c3ccc(C(*)=O)cc3)cc2)c1,,8.986181544,-746778.9824,4.058740648,-8.729881138,0.256300406
*Oc1cccc(OC(=O)c2cccc(C(*)=O)c2)c1,26.353,8.885092536,-527656.318,3.307084353,-8.896377146,-0.01128461
*Oc1cccc(OC2(F)C(*)(F)C(F)(F)C2(F)F)c1,18.37,10.48345053,-712032.7412,1.049191604,-8.904503641,1.578946891
*Oc1cccc(Oc2cccc(*)c2)c1C#N,24.118,9.64515356,-443258.0496,4.877941024,-8.962978614,0.682174947
*Oc1cccc(Oc2cccc(*)n2)c1,20.807,9.907276732,-395409.0839,2.465862992,-8.564129013,1.343147719
*Oc1cccc(Oc2cccc(OC(*)=O)c2)c1,24.485,9.92256761,-503717.4502,1.967618546,-8.465816223,1.456751387
*Oc1cccc(S(=O)(=O)c2ccc(*)cc2)c1,24.379,9.531024921,-682435.2185,4.95293039,-9.146672232,0.384352689
*Oc1cccc2c(OC3(F)C(*)(F)C(F)(F)C3(F)F)cccc12,25.48,8.859888501,-808501.8102,2.554327782,-8.078859003,0.781029498
*Oc1ccccc1CNC(=O)NCCCCCCNC(*)=O,,10.48332767,-612416.531,7.139187,-8.584488977,1.898838697
*Oc1ccccc1S(=O)(=O)c1ccc(*)cc1,24.385,9.811121799,-682434.0194,6.672257749,-9.196691355,0.614430444
*S*,1.923,,,,,
*SC(*)(F)F,,11.93270897,-399935.586,2.26237672,-10.16937561,1.763333354
*SC(*)=S,8.005,8.795975466,-524471.5067,2.988994001,-9.051054403,-0.255078937
*SC(C)C(*)=O,8.909,10.74027879,-371164.1806,2.942764866,-9.464837292,1.275441503
*SC(C)C(*)C,10.39,11.48480121,-349385.2336,1.807017847,-9.065406556,2.419394657
*SC1CCCC(*)C1,13.293,11.36065066,-397999.6874,1.970413128,-9.000707622,2.359943039
*SC1CCCCC1*,13.293,11.36030498,-397999.6838,1.968440788,-8.999974538,2.360330446
*SSc1ccc(/N=C/Nc2ccc(*)cc2)cc1,33.778,8.728702883,-884128.1273,4.298817936,-8.189282496,0.539420387
*Sc1c(C)cc(*)cc1C,,10.20536568,-445091.2604,1.051463966,-8.379005892,1.826359787
*Sc1c(F)c(F)c(*)c(F)c1F,13.325,10.18127948,-644913.0952,0.947167629,-9.196499642,0.984779835
*Sc1cc(C)c(*)cc1C,17.018,10.10684572,-445091.3239,1.242337742,-8.270027448,1.836818275
*Sc1ccc(*)cc1,13.15,10.19264079,-395720.802,1.281555217,-8.446302225,1.746338568
*Sc1ccc(*)nn1,11.737,9.718066192,-415838.054,3.232161797,-9.183308643,0.534757549
*Sc1ccc(-c2ccc(*)cc2)cc1,24.569,9.218989256,-540794.7218,1.319960761,-8.176166614,1.042822642
*Sc1ccc(-c2ccc(SC(=O)C(*)=O)cc2)cc1,33.009,7.927839457,-932996.9916,1.798233045,-8.338899323,-0.411059865
*Sc1ccc(/N=N/c2ccc(*)cc2)cc1,29.899,7.981115977,-609515.3733,1.146536823,-8.269527298,-0.288411321
*Sc1ccc(Cc2ccc(SC(*)=O)cc2)cc1,30.979,9.480891413,-886531.2211,1.544372816,-8.363733931,1.117157482
*Sc1ccc(Nc2ccc(*)cc2)cc1,25.924,9.265058088,-575546.0586,2.874285192,-7.868273881,1.396784208
*Sc1ccc2c(c1)Sc1cc(*)ccc1N2,28.311,8.925682031,-824701.6622,2.890863322,-7.721327056,1.204354975
*Sc1ccc2c(c1)Sc1ccc(*)cc1S2,29.888,9.24095714,-1039848.478,2.341487478,-8.164215493,1.076741647
*Sc1cccc(*)n1,12.489,9.941992269,-405791.9708,2.081090974,-8.716885086,1.225107183
*Sc1ccccc1NC(*)=S,20.216,8.859372308,-704306.61,3.303131361,-8.523277075,0.336095233
*[SiH2]c1ccc(*)cc1,14.054,10.8579886,-328258.0384,0.903145405,-9.465885262,1.392103341
*[SiH](*)c1ccccc1,14.039,10.84512199,-328258.0278,0.900812441,-9.465397713,1.379724275
*[Si](*)(C)C,7.693,13.87658618,-232566.7687,0.729521032,-11.15145807,2.725128119
*[Si](*)(C)C1CCCCC1,15.688,12.55275358,-355220.6675,0.850826854,-9.846623901,2.706129675
*[Si](*)(C)CCC,11.338,13.20530851,-281929.6635,0.734440524,-10.51491506,2.690393449
*[Si](*)(C)CCC(F)(F)F,11.353,13.57322164,-468853.0768,2.211314625,-11.18331551,2.389906129
*[Si](*)(C)CCCC,13.162,13.10376831,-306612.4287,0.810825897,-10.40688295,2.696885368
*[Si](*)(C)CCCCCC,16.71,13.1634972,-355977.2674,0.712430684,-10.45686571,2.706631494
*[Si](*)(C)CCCOc1ccccc1,21.788,10.37529707,-474217.2437,1.355340478,-8.416644381,1.958652685
*[Si](*)(C)CCc1ccc(C)cc1,21.125,10.65157852,-427002.1819,0.571276518,-8.743477627,1.908100892
*[Si](*)(C)CCc1ccccc1,19.563,10.98586123,-402317.3384,0.757488304,-9.021828881,1.964032354
*[Si](*)(C)[Si](C)(C)c1ccccc1,23.691,10.37087999,-584778.8404,0.941155217,-8.928683273,1.44219672
*[Si](*)(C)c1ccc(-c2ccccc2)cc1,27.122,9.551458036,-498024.8597,0.895885438,-8.641145625,0.910312411
*[Si](*)(C)c1ccc(C)cc1,17.89,10.57967619,-377635.7986,1.188571874,-9.041604928,1.538071261
*[Si](*)(C)c1ccc(CCl)cc1,19.995,10.31110471,-666077.3734,1.469462316,-9.431811455,0.879293251
*[Si](*)(C)c1ccc(N(C)C)cc1,21.843,9.623916923,-437061.3075,2.65395559,-7.715977449,1.907939474
*[Si](*)(C)c1ccc(OC)cc1,18.739,10.31852591,-424851.8787,1.683792068,-8.5286153,1.78991061
*[Si](*)(C)c1ccccc1,15.809,10.82174222,-352950.8029,0.841451405,-9.368238216,1.453504007
*[Si](*)(CC)CC,11.161,13.00970951,-281927.2779,0.760082043,-10.38952765,2.620181859
*[Si](*)(CC)c1ccccc1,17.49,10.80067367,-377631.5105,0.873526216,-9.345062857,1.455610816
*[Si](*)(CCC)CCC,14.698,12.98896421,-331291.5023,0.804425105,-10.27195605,2.717008157
*[Si](*)(CCC)CCCCC,18.369,12.90955393,-380657.1413,0.829375155,-10.24248739,2.667066543
*[Si](*)(CCCC)CCCC,18.261,12.73797264,-380657.6711,0.828733811,-10.20467053,2.53330211
*[Si](*)(OCC)OCC,12.045,13.30332466,-376418.506,1.259118946,-10.5655289,2.737795756
*[Si](*)(c1ccccc1)c1ccccc1,24.033,10.64164864,-473335.8916,0.996712833,-9.267955718,1.373692922
*[Si](C)(C)[Si](*)(C)c1ccccc1,23.797,10.31289557,-584777.78,0.875019617,-8.850364332,1.462531236
*c1[nH]c(*)c(C(=O)O)c1C,12.362,10.49279729,-275044.1789,3.054525869,-8.578363662,1.914433629
*c1[nH]c(*)c(CC(=O)OC)c1CC(=O)OC,20.01,10.87934674,-467467.3085,2.634912134,-8.242425682,2.636921061
*c1[nH]c(*)c(OC)c1OC,12.789,10.44080374,-275745.2295,2.964361726,-7.691898838,2.748904905
*c1[nH]c(*)c2c1-c1ccc(C)c3c(C)ccc-2c13,,8.038448123,-422103.2954,1.932221825,-7.345330069,0.693118055
*c1[nH]c(*)c2c1-c1ccc(Cl)c3c(Cl)ccc-2c13,,7.80351689,-949615.7565,6.412367334,-7.78231448,0.02120241
*c1[nH]c(*)c2c1-c1cccc3cccc-2c13,,8.120691848,-372736.9357,2.69276458,-7.571114376,0.549577472
*c1[nH]c(*)c2c1CCC2,12.543,10.95218282,-205244.9161,1.527082215,-7.994620786,2.957562031
*c1[nH]c(*)c2c1CCCC2,14.226,10.84614289,-229937.0188,1.578007469,-7.897192474,2.948950416
*c1[nH]c(*)c2c1CCCCC2,15.953,10.89238231,-254616.3213,1.726327132,-8.000270366,2.892111943
*c1[nH]c2cc([N+](=O)[O-])ccc2c1*,17.614,8.611186363,-356822.1713,6.013487529,-8.667824988,-0.056638625
*c1[nH]c2ccc(C#N)cc2c1*,17.337,9.551203783,-286348.2039,7.08275772,-8.61337181,0.937831973
*c1[nH]c2ccc([N+](=O)[O-])cc2c1*,17.429,8.8484812,-356822.5109,7.076799977,-8.67980417,0.16867703
*c1[nH]c2ccccc2c1*,14.624,,,,,
*c1c(*)c2ccccc2c2ccccc12,24.607,8.976890501,-338753.8293,0.038378635,-8.182254919,0.794635582
*c1c2ccccc2c(*)n1C,,8.632438964,-253095.3218,3.177005473,-7.19834188,1.434097084
*c1cc(*)c(O)c(/C=N/c2ccc(Cl)cc2)c1,,8.541703436,-685238.8028,2.465902183,-8.490672362,0.051031074
*c1cc(*)c(O)c(C=O)c1,13.18,9.493532589,-264192.4901,4.018164656,-8.97849067,0.515041919
*c1cc(*)cc(-c2nc3ccccc3o2)c1,24.794,8.919086437,-396046.1271,1.143276497,-8.501769557,0.41731688
*c1cc(-c2ccc(F)cc2)c(*)s1,19.858,9.679077608,-554479.769,1.237694552,-8.488796641,1.190280967
*c1cc(-c2ccc(OC)cc2)c(*)s1,22.954,9.419400803,-564078.7792,1.864844992,-7.984952673,1.43444813
*c1cc(-c2ccccc2)c(*)[nH]1,18.329,9.757901931,-277029.9586,2.460695339,-7.919846066,1.838055866
*c1cc(-c2ccccc2)c(*)s1,19.915,9.671138389,-492178.4834,0.522150528,-8.450440208,1.220698182
*c1cc(/C=N/c2ccc(C)cc2)c(*)c(OC)c1,,8.771056394,-446144.6977,1.88976735,-8.25324423,0.517812164
*c1cc(/C=N/c2ccc(S(=O)(=O)O[Na])cc2)c(*)s1,30.218,7.458652169,-1043931.178,7.877257309,-8.457380153,-0.998727983
*c1cc(/C=N/c2cccc(C)c2)cc(*)c1O,,8.813094329,-421473.3459,0.887866463,-8.182086393,0.631007936
*c1cc(/N=N/c2ccc(C#N)cc2)cc(*)c1O,,7.907624411,-464759.1208,5.98945594,-8.626501531,-0.71887712
*c1cc(/N=N/c2ccc(C(=O)O)cc2)cc(*)c1O,30.592,7.964683487,-525240.5005,3.687668344,-8.476368088,-0.511684601
*c1cc(/N=N/c2ccc(OC)cc2)cc(*)c1O,,8.026826978,-478740.3475,2.698728241,-7.932440458,0.09438652
*c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(*)c1O,32.06,7.986540564,-798389.4484,6.962095351,-8.709951591,-0.723411027
*c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)cc(*)c1O,30.107,7.772163425,-535232.8399,6.121969939,-8.705891275,-0.93372785
*c1cc(C#N)c(*)s1,11.565,10.39805671,-405024.2242,4.099521695,-9.712146344,0.68591037
*c1cc(C(=O)CC)c(*)[nH]1,13.529,10.27008701,-252481.8637,3.993484914,-8.66257968,1.607507329
*c1cc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c(*)s1,19.935,10.25868903,-1000350.169,2.532726633,-9.602468418,0.65622061
*c1cc(C(=O)OCCCCCC)c(*)s1,22.94,10.34063533,-613595.0918,1.401813522,-9.371522429,0.969112901
*c1cc(C(=O)Oc2cccc3cccnc23)c(*)s1,28.729,9.150705531,-717101.5959,2.107563832,-8.789697513,0.361008018
*c1cc(C(C(=O)OC)C(=O)OC)c(*)s1,19.734,10.55280459,-657926.0402,1.46418124,-9.021802933,1.531001653
*c1cc(C(F)(F)C(F)(F)C(F)(F)F)c(*)s1,14.924,10.75429639,-857279.0492,2.561779837,-9.735373265,1.018923126
*c1cc(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c(*)s1,20.244,10.70422419,-495202.5762,0.973331548,-8.806587901,1.89763629
*c1cc(C)c(*)[nH]1,9.603,10.94352435,-156640.1127,1.776068026,-8.082109133,2.861415213
*c1cc(C)c(*)cn1,11.079,11.17208095,-180570.2128,2.643379677,-9.659152848,1.512928099
*c1cc(C)c(*)s1,11.05,10.75899918,-371789.5891,0.893452543,-8.836141743,1.922857439
*c1cc(C=O)cc(*)c1O,13.316,9.587550538,-264197.1381,3.010744883,-9.001847791,0.585702747
*c1cc(CC(=O)Cl)c(*)s1,15.261,10.60010868,-731389.63,2.645839576,-9.339066361,1.261042318
*c1cc(CC(=O)O)c(*)s1,13.664,10.82167456,-490186.3633,1.601255108,-9.00300529,1.818669266
*c1cc(CC(=O)OC)c(*)s1,15.4,10.68115357,-514858.925,1.383207765,-9.016822754,1.664330816
*c1cc(CC(=O)OCC)c(*)[nH]1,15.541,10.93772511,-324395.9244,3.512962042,-8.313537565,2.624187542
*c1cc(CC(=O)OCC)c(*)s1,17.188,10.66381815,-539544.6011,1.554334601,-9.003536473,1.660281677
*c1cc(CC)c(*)s1,12.898,10.71580349,-396472.1564,0.861912429,-8.840254695,1.875548798
*c1cc(CCCC(=O)OCC)c(*)[nH]1,19.271,10.82659505,-373761.8882,3.341890609,-8.176787857,2.64980719
*c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(*)s1,,10.62285577,-1080616.489,2.521612033,-9.119749141,1.503106631
*c1cc(CCCC)c(*)s1,,10.60464882,-445837.5873,0.760961997,-8.810423907,1.794224917
*c1cc(CCCCC)c(*)s1,18.195,10.60662215,-470519.8838,0.742663312,-8.808463812,1.79815834
*c1cc(CCCCCC)c(*)[nH]1,18.541,10.92998452,-280053.0474,1.886215424,-8.093436274,2.83654825
*c1cc(CCCCCC)c(*)cc1CCCCCC,,10.64472567,-442009.2548,0.315117529,-8.702697991,1.942027675
*c1cc(CCCCCC)c(*)s1,19.892,10.67774711,-495203.0691,0.843160406,-8.828983778,1.848763337
*c1cc(CCCCCCCCCCCCC)c(*)s1,31.896,10.64482719,-667981.2358,0.780136534,-8.891745503,1.753081692
*c1cc(CCCCCCCCCCCCCCC)c(*)s1,36.222,10.70103323,-717341.2923,0.985293105,-8.799017028,1.902016202
*c1cc(CCCCCCCCCCCCCCCC)c(*)[nH]1,35.948,10.90169561,-526878.4834,1.875618203,-8.111680158,2.790015453
*c1cc(CCCCCCCCCCCCCCCCCCC)c(*)s1,42.987,10.70063475,-816073.7483,0.975201451,-8.817874715,1.882760038
*c1cc(CCCCCCCCCCCCCCCCCCCCCC)c(*)s1,47.91,10.68019539,-890122.3158,0.893946545,-8.823934602,1.856260787
*c1cc(CCCS(=O)(=O)O)c(*)s1,18.961,10.74751051,-812708.022,3.864251554,-9.20898281,1.538527702
*c1cc(CCCc2ccccc2)c(*)s1,,10.58816981,-566225.3913,0.643896849,-8.781912069,1.806257745
*c1cc(CCOCCOC)c(*)[nH]1,18.296,10.97941638,-349796.9862,3.542749782,-8.218750591,2.760665787
*c1cc(CCS(=O)(=O)O)c(*)s1,17.166,10.73086007,-788025.1843,4.050097115,-9.357230903,1.373629165
*c1cc(O)c(O)cc1*,,10.34832164,-240272.8128,2.481797285,-8.254738207,2.093583428
*c1cc(OC)c(*)cc1OC,15.332,9.783110272,-289615.6851,2.330745088,-7.87543591,1.907674362
*c1cc(OCC)c(*)cc1OC,,9.684049245,-314300.4212,0.299915344,-7.803643321,1.880405924
*c1cc(OCC)c(*)cc1OCC,,9.724107366,-338986.5141,2.316556265,-7.810150166,1.9139572
*c1cc(OCCCC)c(*)s1,17.307,10.32224789,-493054.1757,1.253730378,-8.352834803,1.969413088
*c1cc(OCCCCCC)c(*)cc1OC,,9.771607267,-413032.3433,2.198021521,-7.857069692,1.914537575
*c1cc(OCCCCCCC)c(*)s1,,10.03432969,-567098.9976,2.238378017,-8.202066911,1.832262779
*c1cc(OCCOC)c(*)s1,16.084,10.33762631,-515583.0554,0.774908736,-8.489216871,1.848409442
*c1cc(OCCOCCCC)c(*)s1,,10.11028454,-589626.1917,2.02438081,-8.359070117,1.75121442
*c1cc(OCCOCCOC)c(*)s1,20.499,10.08222081,-612160.2866,2.411390421,-8.251532309,1.830688499
*c1cc(SC)c(*)s1,14.22,10.17785454,-621690.7864,1.637841485,-8.707880524,1.469974018
*c1cc(SCCCCCC)c(*)s1,23.415,10.16623186,-745104.4579,1.767607952,-8.644930184,1.521301672
*c1cc2c(s1)-c1sc(*)cc1C2=C(C#N)C#N,28.732,7.011235481,-857138.3926,5.145244718,-8.58466062,-1.573425139
*c1cc2c(s1)-c1sc(*)cc1C2=O,20.888,7.755585427,-763854.7107,2.270475317,-8.265482875,-0.509897448
*c1cc2cc(*)sc2s1,14.989,10.03214256,-644859.1059,1.241944675,-8.500102731,1.532039831
*c1cc2cccccc-2c1*,19.025,7.344834027,-242244.127,1.353223882,-7.525723152,-0.180889125
*c1cc2sc(*)c(C)c2s1,17.07,9.541430117,-669546.9187,0.443982102,-8.256075157,1.28535496
*c1cc2sc(*)cc2s1,15.173,9.615886383,-644860.8919,0.016187453,-8.39802869,1.217857693
*c1cc2sc3cc(*)sc3c2s1,21.545,8.894086046,-942617.7428,0.395435602,-8.110424362,0.783661684
*c1ccc(*)[nH]1,7.757,11.01493902,-131955.8454,1.980738433,-8.243653886,2.771285134
*c1ccc(*)c(C(=O)c2c(F)c(F)c(F)c(F)c2F)c1,22.668,9.728064838,-673523.4967,3.328978892,-9.872161572,-0.144096734
*c1ccc(*)c(C(=O)c2ccc(C)cc2)c1,24.693,9.580303176,-386729.0204,3.198345869,-9.218903741,0.361399435
*c1ccc(*)c(C(=O)c2ccc(F)cc2)c1,22.542,9.677149984,-424345.4545,2.676390928,-9.456469192,0.220680792
*c1ccc(*)c(C(=O)c2ccccc2)c1,22.492,9.719123907,-362043.781,2.956524465,-9.428958664,0.290165244
*c1ccc(*)c(CCCCCC)c1,,11.00944593,-293913.9225,0.413749963,-8.997501377,2.011944557
*c1ccc(*)c(CCCCCC)n1,20.287,10.82122018,-303984.2706,1.735074921,-9.367601955,1.453618223
*c1ccc(*)c(N(C)C)c1,,9.800408336,-229926.011,1.662669338,-7.648248123,2.152160213
*c1ccc(*)c(O)c1,10.684,10.50393224,-193044.3884,1.336705893,-8.601203986,1.902728249
*c1ccc(*)c(OC)c1N,,9.875739367,-252473.1191,1.477396079,-7.375231336,2.500508031
*c1ccc(*)c(OCCCCCCCCCC)c1,,10.40218617,-439862.4718,1.076674765,-8.435726059,1.966460115
*c1ccc(*)c2ccccc12,17.165,9.14298253,-242283.8108,0.01132459,-8.288425213,0.854557317
*c1ccc(*)c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)nc12,61.372,8.171701277,-842717.0279,0.947769597,-8.235921176,-0.0642199
*c1ccc(*)c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc12,,8.35061194,-601939.5261,1.387871218,-8.313149059,0.037462881
*c1ccc(*)c2nc(-c3ccccc3)c(-c3ccccc3)nc12,,8.499276299,-552569.5529,0.568229271,-8.544841608,-0.045565309
*c1ccc(*)c2nc(CC)c(CC)nc12,23.466,9.371742692,-361161.0084,0.746219285,-8.993402793,0.378339898
*c1ccc(*)c2nc(CCCCCCC)c(CCCCCCC)nc12,42.247,9.230669144,-607984.6787,0.830835969,-8.952516466,0.278152678
*c1ccc(*)c2nccnc12,,9.242604334,-262419.9822,0.34846911,-9.227660847,0.014943487
*c1ccc(*)cc1,9.902,11.38093101,-145816.4711,0.007401693,-9.393487284,1.987443723
*c1ccc(*)n1C,9.695,11.0609352,-156634.2224,2.218271837,-8.157213393,2.903721811
*c1ccc(*)n1C(=O)NO,12.045,10.38001123,-285066.1086,2.757389943,-8.866130443,1.513880782
*c1ccc(*)n1C(=O)OCC,14.207,10.41011816,-299715.2856,2.069041873,-8.691818583,1.718299574
*c1ccc(*)n1C(C(=O)NO)n1cccc1,20.977,10.58616943,-440950.6604,2.01208401,-8.653958467,1.932210963
*c1ccc(*)n1C(C)C(=O)OC,15.75,10.48881615,-324387.783,3.405923162,-8.140900082,2.347916071
*c1ccc(*)n1CC(=O)NO,13.557,11.12707342,-309746.7987,2.043358481,-8.770229676,2.356843746
*c1ccc(*)n1CC(=O)OC,14.034,10.65876385,-299702.9335,3.384134996,-8.211200056,2.447563799
*c1ccc(*)n1CC(=O)OCC,15.671,10.65837821,-324388.792,0.994508081,-8.292053782,2.366324424
*c1ccc(*)n1CCC(=O)NO,15.651,10.46677656,-334429.3288,1.821329097,-8.384441679,2.082334885
*c1ccc(*)n1CCC(=O)OC,15.872,10.73253606,-324389.2966,2.468447182,-8.246708447,2.485827616
*c1ccc(*)n1CCCCCC,18.447,10.72992636,-280049.1895,2.400054975,-8.113246978,2.616679387
*c1ccc(*)nc1,9.155,,,,,
*c1ccc(*)nn1,8.449,,,,,
*c1ccc(*)o1,6.939,11.50704021,-144417.7759,0.593339123,-8.876142326,2.630897887
*c1ccc(*)s1,9.109,10.85612997,-347104.5933,0.519403572,-9.069820359,1.786309613
*c1ccc(-c2cc(CCCCCCCCCCCC)c(*)s2)s1,40.924,9.009494654,-989657.5159,1.341455113,-8.133378073,0.876116581
*c1ccc(-c2ccc(*)c(C(=O)O)c2)cc1C(=O)O,26.615,9.440032705,-527692.6205,2.955479856,-9.039737683,0.400295021
*c1ccc(-c2ccc(*)c(C)c2)cc1C,,9.709721818,-340260.0438,0.517147484,-8.454914081,1.254807737
*c1ccc(-c2ccc(*)c(Cl)c2)cc1Cl,,9.689097984,-867775.5675,1.2125696,-9.057053401,0.632044583
*c1ccc(-c2ccc(*)nc2)cn1,18.998,9.860179637,-311026.2155,1.371439605,-9.157083475,0.703096162
*c1ccc(-c2ccc(-c3ccc(*)n3C)o2)o1,26.97,8.177154649,-443988.1867,2.548339828,-7.070158607,1.106996042
*c1ccc(-c2ccc(-c3ccc(*)n3C)o2)s1,29.156,7.903877327,-646675.4898,2.66406127,-7.111275832,0.792601495
*c1ccc(-c2ccc(-c3ccc(*)n3C)s2)s1,30.79,8.242603841,-849359.1854,2.726772012,-7.537381,0.70522284
*c1ccc(-c2ccc(-c3ccc(*)s3)o2)o1,26.511,8.034833703,-634459.8333,0.641785436,-7.432289841,0.602543862
*c1ccc(-c2ccc(-c3ccc(*)s3)s2)[nH]1,30.155,7.63614767,-824680.2091,1.485557976,-7.276315426,0.359832244
*c1ccc(-c2ccc(-c3ccc(*)s3)s2)cc1,32.186,7.825886161,-838538.8845,0.921131625,-7.626274711,0.19961145
*c1ccc(-c2ccc(-c3ccc(*)s3)s2)cn1,31.307,7.838764885,-848606.6441,3.176634002,-7.796097269,0.042667616
*c1ccc(-c2ccc(-c3ccc(*)s3)s2)o1,29.149,7.76333602,-837143.3003,0.559260186,-7.519447589,0.243888431
*c1ccc(-c2ccc(-c3ccc(C(*)(CC)C(F)(F)F)cc3)cc2)cc1,,9.043707853,-721621.2706,2.438805757,-8.343690896,0.700016956
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*c1ccc(-c2ccc(C(*)(C)C)cc2)cc1,,9.674325618,-364941.5203,0.401192365,-8.423145517,1.251180101
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*c1ccc(-c2ccc(C3(*)CCCCC3)cc2)cc1,,9.651510214,-438239.0874,0.527874402,-8.390779974,1.26073024
*c1ccc(-c2ccc(C3(*)c4ccccc4-c4ccccc43)cc2)cc1,,9.214711797,-604969.9777,0.256346851,-8.20667129,1.008040506
*c1ccc(-c2ccc([SiH](*)C)s2)s1,25.93,8.4265244,-900603.7437,1.175094753,-8.012281086,0.414243314
*c1ccc(-c2ccc([Si](*)(C)C#C)s2)s1,28.633,8.848067246,-948427.0734,1.296804504,-8.226075997,0.621991249
*c1ccc(-c2ccc([Si](*)(C)C)s2)s1,27.514,8.738617354,-925298.5764,0.458987429,-8.102780991,0.635836364
*c1ccc(-c2ccc([Si](*)(C)C=C)s2)s1,29.45,8.451554406,-949205.0066,0.662609041,-7.970553353,0.481001052
*c1ccc(-c2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(*)ccc2-3)cc1,55.092,8.699899172,-756092.2755,0.578205483,-7.957152427,0.742746745
*c1ccc(-c2cnc3cc4nc(*)cnc4cc3n2)cc1,35.854,7.65812096,-524093.9221,1.006345359,-8.62615123,-0.96803027
*c1ccc(-c2cnc3cc4ncc(*)nc4cc3n2)cc1,35.596,7.7275179,-524094.2282,1.010755221,-8.673664974,-0.946147073
*c1ccc(-c2csc(-c3cc(*)cs3)c2)cc1,30.603,8.761076128,-838540.7406,0.336339229,-8.058722158,0.70235397
*c1ccc(-c2csc(-c3nc(*)cs3)n2)cc1,29.066,8.542877229,-858685.8007,2.010366431,-8.377450675,0.165426555
*c1ccc(-c2nc3cc(C)ccc3o2)c(*)c1,26.967,8.855290889,-420730.5383,0.919660986,-8.388574642,0.466716247
*c1ccc(-c2nc3cc4nc(*)[nH]c4cc3[nH]2)cc1,30.512,8.430130189,-476264.913,6.024880196,-7.827803702,0.602326488
*c1ccc(-c2nc3cc4nc(*)oc4cc3o2)c(O)c1,29.231,8.618847041,-548420.4765,3.955690038,-8.277283855,0.341563186
*c1ccc(-c2nc3cc4nc(*)oc4cc3o2)cc1,28.365,8.741726346,-501195.7628,2.399683927,-8.505833096,0.23589325
*c1ccc(-c2nc3cc4sc(*)nc4cc3s2)cc1,34.176,8.39911842,-906559.99,1.196478431,-8.435824928,-0.036706508
*c1ccc(-c2nc3ccccc3o2)c(*)c1,24.793,8.91978489,-396046.1335,1.152150841,-8.5021331,0.41765179
*c1ccc(-c2nnc(*)o2)c(OCC)c1,20.731,9.330817862,-406216.9835,3.308918227,-8.60501607,0.725801792
*c1ccc(-c2nnc(*)o2)cc1,16.032,9.793233136,-309633.9895,3.508014243,-9.23241745,0.560815686
*c1ccc(-c2nnc(-c3cccc(-c4nnc(*)n4-c4ccccc4)c3)n2-c2ccccc2)cc1,54.397,9.333800443,-883732.8854,9.003169371,-8.581694017,0.752106426
*c1ccc(-c2nnc(-c3nnc(*)o3)o2)cc1,22.784,9.196750824,-473444.7451,1.471179896,-9.276006242,-0.079255417
*c1ccc(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)cc1,31.401,8.08229434,-643552.4195,0.684126133,-9.356892833,-1.274598493
*c1ccc(-n2cc3c(n2)C(=O)c2cn(*)nc2C3=O)cc1,29.615,8.906139375,-569929.0356,0.678455095,-9.151924347,-0.245784971
*c1ccc(C(*)C)cc1,13.684,11.04375922,-195184.0618,0.311777071,-9.044249521,1.999509703
*c1ccc(C(=O)NC2CCC(NC(=O)c3ccc(C4(*)OC(=O)c5ccccc54)cc3)CC2)cc1,51.996,9.986652926,-937467.3416,4.52706227,-9.500021823,0.486631103
*c1ccc(C(=O)NCCCCCCNC(=O)c2ccc(C3(*)OC(=O)c4ccccc43)cc2)cc1,52.916,10.00509553,-938217.6914,5.379589088,-9.437380407,0.567715119
*c1ccc(C(C#N)(C#N)C(*)(C#N)C#N)cc1,,10.7998061,-426831.8341,6.430713025,-10.50659879,0.293207308
*c1ccc(C(C#N)(C(=O)O)C(*)(C#N)C(=O)O)cc1,22.611,10.81467266,-547797.482,7.938814067,-10.05460919,0.760063468
*c1ccc(C(Cl)(Cl)C(*)Cl)cc1,,10.62628647,-1060505.779,2.079526293,-9.758019105,0.868267367
*c1ccc(C(F)(F)C(*)(F)F)cc1,,11.05080453,-444397.0759,1.109973977,-9.79092693,1.2598776
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*c1ccc(C2C(C#N)(C(=O)OCCC)C(*)C2(C#N)C(=O)OCCC)cc1,36.202,10.6718747,-744487.2214,6.306047393,-9.471585082,1.200289614
*c1ccc(C2C(C(=O)OCC)C(*)C2C(=O)OCC)cc1,,10.76128621,-579291.5913,2.411889698,-9.156172276,1.60511393
*c1ccc(Cc2ccc(N3C(=O)CC(Nc4cccc(NC5CC(=O)N(*)C5=O)c4)C3=O)cc2)cc1,53.458,9.4353913,-981543.4071,1.856613319,-8.156230972,1.279160328
*c1ccc(Cc2ccc(S(*)(=O)=O)cc2)cc1,,10.09278368,-659882.8728,5.819840711,-9.475788013,0.616995665
*c1ccc(N(*)C)cc1,,9.775898298,-205249.5694,1.977796984,-7.56141917,2.214479128
*c1ccc(N(*)CC)cc1,,9.766934864,-229933.84,2.062426405,-7.543168004,2.22376686
*c1ccc(N(*)CCCCCCCC)cc1,,9.903956745,-378026.4785,1.884838303,-7.757397354,2.146559391
*c1ccc(N(*)CCCCCCCCCC)cc1,,9.846355325,-427392.7354,1.738751799,-7.713368869,2.132986457
*c1ccc(N(*)CCCCCCCCCCCC)cc1,33.613,9.751570894,-476758.466,2.147647728,-7.522306626,2.229264268
*c1ccc(N(*)c2ccc(S(=O)(=O)O)cc2)cc1,27.325,9.146164568,-717193.2929,6.695266506,-8.316733179,0.829431389
*c1ccc(N2C(=O)CC(Nc3ccc(Cc4ccc(NC5CC(=O)N(*)C5=O)cc4)cc3)C2=O)cc1,53.568,9.224472783,-981541.3802,0.99578729,-7.875028746,1.349444037
*c1ccc(N2C(=O)N(*)C2=O)cc1,16.431,10.3131217,-356890.82,0.401396165,-8.773108984,1.540012714
*c1ccc(N2C(=O)c3ccc(-c4cccc5c4C(=O)N(*)C5=O)cc3C2=O)cc1,,8.446551911,-788627.0986,3.575428863,-9.025902978,-0.579351067
*c1ccc(NC(=O)CCCCCCCCC(=O)NS(*)(=O)=O)cc1,34.82,10.18619435,-899430.347,7.690322444,-8.643040374,1.543153976
*c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(-c4nc(C#N)c(C#N)nc4*)cc3)cc2)cc1,59.859,7.550548238,-998357.9389,11.74021209,-8.379091605,-0.828543367
*c1ccc(Nc2cc(C)c(*)s2)cc1,22.916,9.684752077,-551612.5834,1.157361736,-8.051874586,1.632877491
*c1ccc(Oc2ccc(-c3nnc(*)o3)cc2)cc1,27.554,9.447064377,-501925.6803,5.022483062,-8.642948685,0.804115692
*c1ccc(Oc2ccc(N3C(=O)N(*)C3=O)cc2)cc1,27.928,9.672050081,-549182.0384,0.969704268,-8.387422721,1.28462736
*c1ccc(Oc2ccc3c(c2)C(=O)N(*)C3=O)cc1,26.486,9.195574417,-514443.4382,4.238227462,-9.252169738,-0.056595321
*c1ccc(S(*)(=O)=O)cc1,13.746,10.77281011,-490127.1927,5.186879228,-10.25156668,0.521243428
*c1ccc(S(=O)(=O)NCCNS(*)(=O)=O)cc1,23.014,10.66955934,-953321.1048,5.352659766,-9.847656912,0.82190243
*c1ccc(Sc2ccc(S(*)(=O)=O)cc2)cc1,,9.451791446,-885101.6086,5.909585796,-8.883561107,0.568230338
*c1ccc([N+](=O)[O-])c2c1C(=O)c1c([N+](=O)[O-])ccc(*)c1C2=O,29.123,8.811779593,-689221.8614,0.382224521,-10.44603644,-1.634256846
*c1ccc([SiH](*)C)cc1,15.808,10.82306638,-352950.7912,0.82981041,-9.368340053,1.454726328
*c1ccc([SiH](*)C)s1,14.973,10.39924537,-554242.7679,0.741816341,-9.04015446,1.359090907
*c1ccc([SiH](*)c2ccccc2)cc1,24.034,10.6405901,-473335.9223,1.04054137,-9.267550414,1.373039687
*c1ccc([Si](*)(C)C#C)cc1,18.729,10.77623125,-400774.1756,0.742246091,-9.383373768,1.392857484
*c1ccc([Si](*)(C)C)cc1,17.488,10.86929865,-377644.0397,0.572497607,-9.283611922,1.585686724
*c1ccc([Si](*)(C)C)s1,16.65,10.42595913,-578936.1988,0.957514776,-8.951259295,1.474699836
*c1ccc([Si](*)(C)C=C)cc1,19.25,10.83361632,-401551.1712,0.670897868,-9.282600143,1.551016182
*c1ccc([Si](*)(C)C=C)s1,18.504,10.39820502,-602842.9697,0.835391219,-8.954050722,1.444154298
*c1ccc([Si](*)(C)CC=C)cc1,21.38,10.50688686,-426235.206,0.936466008,-9.042803079,1.464083779
*c1ccc([Si](*)(C)CC=C)s1,20.527,10.24811287,-627527.3734,0.575201206,-8.877255456,1.370857418
*c1ccc([Si](*)(C)Cl)cc1,17.406,10.73993348,-641431.5612,2.7547405,-9.654370746,1.085562737
*c1ccc([Si](*)(C)F)cc1,15.308,10.88797396,-415299.2643,1.972206395,-9.523242284,1.364731679
*c1ccc([Si](*)(C)N(C)C)cc1,20.535,10.14620045,-437081.5789,0.42742648,-8.576124612,1.57007584
*c1ccc([Si](*)(C)N(C)C)s1,19.631,10.00312789,-638373.6959,1.128092319,-8.576960126,1.426167764
*c1ccc([Si](*)(C)OC)cc1,17.69,10.85197786,-424883.9598,1.84887557,-9.435890093,1.41608777
*c1ccc([Si](*)(C)OCC)cc1,19.762,10.89077219,-449569.9848,0.862852188,-9.278705281,1.612066904
*c1ccc([Si](*)(C)OS(=O)(=O)C(F)(F)F)cc1,21.521,10.5957049,-956121.5304,4.290099227,-9.787955816,0.807749083
*c1ccc([Si](*)(C)OS(=O)(=O)C(F)(F)F)s1,20.746,10.28294963,-1157412.451,4.46621672,-9.524527791,0.758421843
*c1ccc([Si](*)(C)c2ccc(Cl)cc2)cc1,28.027,10.37903212,-786472.4007,2.01314838,-9.170848957,1.208183165
*c1ccc([Si](*)(C)c2ccc(OC)cc2)s1,27.903,9.951986237,-771222.4535,1.186693878,-8.489546509,1.462439727
*c1ccc([Si](*)(C)c2ccccc2)cc1,25.701,10.67459146,-498029.4363,0.726988436,-9.177139251,1.49745221
*c1ccc([Si](*)(C)c2ccccc2)s1,24.857,10.36581388,-699321.3903,1.055140081,-8.982637624,1.383176261
*c1ccc([Si](C)(C)C#C[Si](*)(C)C)s1,27.518,10.36130241,-858597.8874,0.932479644,-8.946633717,1.41466869
*c1ccc([Si](C)(C)[Si](*)(C)C)s1,24.578,10.07042584,-810762.9503,1.124197024,-8.597785434,1.47264041
*c1ccc2[nH]c(*)nc2c1,13.683,,,,,
*c1ccc2[nH]c3ccc(*)cc3c2c1,22.143,8.996130979,-324900.1852,1.603346079,-7.908944786,1.087186193
*c1ccc2c(*)c(-c3ccccc3)[nH]c2c1,26.995,8.427812372,-373501.2078,2.017091298,-7.657876342,0.76993603
*c1ccc2c(*)c(C)[nH]c2c1,,9.629305466,-253113.2355,2.557643599,-7.793782415,1.835523051
*c1ccc2c(c1)C(*)(C)CC2(C)C,20.176,10.72017997,-293166.95,0.488606361,-8.791357459,1.928822507
*c1ccc2c(c1)C(=O)N(C1CCC(N3C(=O)c4ccc(C(*)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC1)C2=O,46.979,9.352562397,-1238792.866,2.508034777,-9.83135882,-0.478796423
*c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(*)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc1)C2=O,59.991,8.17952176,-1428799.252,2.864167315,-8.655286865,-0.475765104
*c1ccc2c(c1)Cc1cc(*)ccc1-2,22.1,9.299224198,-314823.7707,0.505788043,-8.239233474,1.059990723
*c1ccc2c(c1)c1cc(*)ccc1n2C,24.153,8.831089037,-349579.499,1.810975798,-7.743118798,1.087970239
*c1ccc2c(c1)c1cc(*)ccc1n2C(=O)NO,26.242,9.218670345,-478013.2802,2.89210214,-8.568111877,0.650558469
*c1ccc2c(c1)c1cc(*)ccc1n2C=C,26.241,8.782904923,-373491.4754,0.765898789,-7.819984423,0.9629205
*c1ccc2c(c1)c1cc(*)ccc1n2CC,25.845,8.805425632,-374264.6063,1.840172905,-7.727952153,1.077473479
*c1ccc2c(c1)c1ccccc1n2*,22.142,8.996707982,-324900.1575,1.578754686,-7.909024536,1.087683446
*c1ccc2cc(*)ccc2c1,17.165,9.142972541,-242283.8109,0.011761771,-8.288424039,0.854548501
*c1ccc2ccc(*)cc2c1,17.165,9.142961972,-242283.8109,0.013556682,-8.288421651,0.854540321
*c1ccc2ccc3c(*)cc(C#C)c4ccc1c2c34,33.201,7.465400062,-434431.2146,0.779905244,-7.618891679,-0.153491617
*c1ccc2nc(*)cc(-c3ccccc3)c2c1,26.872,9.002428377,-397426.7781,2.527488433,-8.61086299,0.391565386
*c1ccc2nc(*)oc2c1,12.791,10.30321452,-250967.3055,1.277866717,-9.1333114,1.169903123
*c1ccc2nc(*)sc2c1,15.265,9.899596094,-453650.2189,1.26786562,-8.927648351,0.971947743
*c1ccc2oc(*)nc2c1,12.791,10.30320737,-250967.2989,1.273804658,-9.133158121,1.170049251
*c1ccc2oc3ccc(S(*)(=O)=O)cc3c2c1,25.271,9.328380591,-681675.9217,5.334170878,-9.081826526,0.246554064
*c1cccc(*)n1,9.155,,,,,
*c1cccc(-c2cc(CCCCCCCCCCCCCC)cc(*)c2O)c1O,46.653,10.10306588,-730902.0967,1.182929087,-8.183928825,1.919137051
*c1cccc(-c2cc(CCCCCCCCCCCCCCCC)cc(*)c2N)c1N,52.353,9.536019506,-755328.0334,0.510170218,-7.751573438,1.784446068
*c1cccc(-c2ccc(-c3ccc(*)s3)s2)c1,32.185,7.826446725,-838538.9056,0.960879011,-7.626034506,0.20041222
*c1cccc(-c2ccc(-c3ccc(*)s3)s2)n1,31.51,7.820792904,-848609.7194,0.81117552,-7.722131173,0.098661732
*c1cccc(-c2nc3cc4nc(*)[nH]c4cc3[nH]2)c1,30.513,8.430134169,-476264.9974,6.049157212,-7.827708971,0.602425198
*c1cccc(-c2nc3ccc(-c4ccc5oc(*)nc5c4)cc3o2)c1,,8.516551721,-646270.1826,2.15307216,-8.23804103,0.278510691
*c1cccc(-c2nnc(*)n2-c2ccccc2)c1,26.354,9.827486998,-442236.7488,6.24779637,-8.882911898,0.9445751
*c1cccc(-c2nnc(*)o2)c1,16.032,9.793448094,-309634.0018,3.510705207,-9.232824553,0.560623541
*c1cccc(-c2nnc(-c3nnc(*)o3)o2)c1,22.784,9.197583731,-473444.745,1.469268607,-9.276567978,-0.078984247
*c1cccc(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)c1,31.399,8.082028855,-643552.4199,0.690048135,-9.35694592,-1.274917065
*c1cccc(-n2c(=O)c3cc4c(=O)n(*)c(=O)c4cc3c2=O)n1,30.535,8.582206871,-653621.564,2.380536236,-9.793532589,-1.211325718
*c1cccc(C(F)(F)C(F)(F)C(*)(F)F)c1,15.757,11.00158757,-593682.0563,2.536663506,-9.869977229,1.131610341
*c1cccc(N2CC(=O)N(*)CC2=O)c1,19.636,10.59525974,-406260.1907,1.296607787,-9.109494186,1.485765556
*c1cccc(S(=O)(=O)NCCNS(*)(=O)=O)c1,23.189,10.70320397,-953322.4523,5.521259313,-9.904280927,0.798923042
*c1cccc([SiH](*)C)c1,15.808,10.82278011,-352950.8044,0.841207067,-9.368338484,1.454441622
*c1cccc2c(*)cccc12,17.165,9.142984635,-242283.8108,0.012557308,-8.2884261,0.854558535
*c1cnc(*)c(C)c1,11.076,10.84284743,-180569.6214,2.415856947,-9.423537074,1.419310357
*c1cnc(*)s1,8.361,10.92490387,-357177.4181,1.533905945,-9.539101651,1.38580222
*c1cncc(-c2nnc(-c3nnc(*)o3)o2)n1,21.294,9.257662452,-493574.9814,0.782264217,-9.760326302,-0.50266385
*c1csc(*)c1,9.109,10.85758371,-347104.5906,0.515064847,-9.070731994,1.786851717
*c1nc(-c2ccccc2)nc(N(*)C)n1,22.212,9.565196562,-380557.1208,2.351145955,-9.061375586,0.503820976
*c1nc(-c2ccccc2)nc(N(*)CC)n1,24.177,9.558547871,-405241.2918,2.502580726,-9.037375054,0.521172817
*c1nc(-c2ccccc2)nc(N(c2ccccc2)c2ncnc(N(*)c3ccccc3)n2)n1,52.445,8.322386219,-856061.6469,1.734868982,-8.31412103,0.00826519
*c1nc(C)nc(N(*)C)n1,13.077,10.40201187,-260167.1044,2.469981086,-9.075131928,1.326879941
*c1nc(C)nc(N(*)c2ccccc2)n1,22.477,9.460148979,-380556.8265,1.327815352,-8.346638807,1.113510172
*c1nc(CCCCCC)c(-c2sc(*)nc2CCCCCC)s1,38.043,10.01329853,-1009814.926,0.729113307,-9.086767383,0.926531142
*c1nc(CCCCCCCCC)c(-c2sc(*)nc2CCCCCCCCC)s1,49.524,9.099655808,-1157900.703,0.183107998,-8.574145285,0.525510523
*c1nc(Cl)nc(N(*)c2ccccc2)n1,22.451,9.280281931,-644310.6048,3.129232308,-8.649491395,0.630790536
*c1nc2c(n1C)C(=O)N(*)C2=O,13.842,9.642491434,-343033.3617,5.007398533,-9.636615767,0.005875667
*c1nc2cc(-c3ccc4[nH]c(-c5ccc(*)o5)nc4c3)ccc2[nH]1,,8.581646476,-619943.2013,3.648386485,-7.763306066,0.81834041
*c1nc2cc3nc(-c4ccc(*)o4)[nH]c3cc2[nH]1,27.503,8.49516539,-474864.3035,6.757927254,-7.754245397,0.740919993
*c1ncc(-c2cnc(*)c(C)c2)cc1C,23.0,9.771286792,-360396.7566,1.628280735,-8.951132069,0.820154722
*c1nnc(C2CC2*)o1,10.507,11.8546464,-237833.6137,3.837750561,-9.820342551,2.034303851
*c1nnc(C2CC3(CC(*)C3)C2)o1,17.036,12.0998812,-335795.281,3.85915168,-10.09471157,2.005169632
*c1nnc(C2CCC(*)CC2)o1,15.464,12.25394571,-311903.896,3.799208281,-10.12044579,2.133499921
*c1nnc(C2CCCC(*)C2)o1,15.427,12.24643936,-311904.0087,3.459611261,-10.15530865,2.091130711
*c1sc(*)c(C)c1C,12.894,10.78269273,-396475.1808,1.212708853,-8.742494655,2.040198073
*c1sc(*)c(OC)c1OC,,10.27967785,-490899.8189,0.16102515,-8.069320427,2.210357418
*c1sc(*)c(OCCCC)c1C,18.991,10.30332233,-517739.1586,1.381796236,-8.210775269,2.092547064
*c1sc(*)c(OCCCC)c1OC,19.764,10.20221957,-564949.5765,0.410931658,-8.007238751,2.194980822
*c1sc(*)c(OCCCC)c1OCCCC,,10.19673902,-638999.2655,0.881230778,-7.925566724,2.271172294
*c1sc(*)c(OCCCCCCC)c1C,,10.30227039,-591786.8508,1.501006148,-8.203763017,2.098507372
*c1sc(*)c(OCCCCCCCCCCCC)c1C,,10.30757758,-715200.107,1.307402319,-8.240487374,2.067090202
*c1sc(*)c(OCCCCCCCCCCCCCCCC)c1C,40.688,10.30238576,-813927.8323,1.452789693,-8.197049779,2.105335977
*c1sc(*)c(OCCCCCCCCCCCCCCCCCCCC)c1C,47.703,10.37843773,-912660.7183,1.631098095,-8.240301973,2.13813576
*c1sc(*)c(OCCOCCCC)c1C,,10.32899561,-614317.9689,1.648944263,-8.291131226,2.037864385
*c1sc(*)c([2H])c1[2H],9.109,,,,,
*c1sc(*)c2c1OCCO2,13.622,10.28740751,-490150.4557,2.086497182,-8.359938676,1.927468829
*c1sc(*)c2ccccc12,16.549,,,,,
*c1sc(*)c2nc(-c3ccccc3)c(C)nc12,28.473,8.313693608,-633459.9686,0.972162635,-8.492611249,-0.178917641
*c1sc(*)c2nc(-c3ccccc3)c(CC)nc12,30.355,8.22673527,-658142.1554,0.842417857,-8.475777616,-0.249042346
*c1sc(*)c2nc(-c3cccs3)c(-c3cccs3)nc12,36.041,7.948387771,-1156421.63,0.651336245,-8.433227459,-0.484839688
*c1sc(*)c2nc(C)c(C)nc12,19.363,8.504218357,-513074.3326,1.100258572,-8.494710357,0.009508
*c1sc(*)c2nc(CC)c(CC)nc12,23.095,8.429182806,-562438.8034,1.093053535,-8.473542223,-0.044359418
*c1sc(*)c2sc(CCCCCCCCC)nc12,,9.39794577,-877078.7109,1.361801433,-8.388000282,1.009945488
OCC(*)=C=C=C(*)CO,14.317,9.248013567,-240948.7817,2.084630487,-8.496600243,0.751413323