diff --git "a/processing/output/table41.csv" "b/processing/output/table41.csv"
new file mode 100644--- /dev/null
+++ "b/processing/output/table41.csv"
@@ -0,0 +1,844 @@
+spherocity_index_mean_0,box_std_0,whim_mean_0,npr1_mean_0,axes_std_1,num_bonds_mean_0,eccentricity_std_0,pmi3_mean_0,getaway_mean_0,gyration_radius_std_0,gyration_radius_mean_0,npr2_mean_0,num_rot_bonds_mean_0,inertial_shape_factor_mean_0,pmi1_mean_0,volume_mean_0,asphericity_std_0,free_sasa_std_0,inertial_shape_factor_std_0,free_sasa_mean_0,axes_std_0,pmi2_mean_0,eccentricity_mean_0,box_mean_0,pmi3_std_0,spherocity_index_std_0,asphericity_mean_0,npr1_std_0,osda smiles,axes_mean_1,bertz_ct_mean_0,axes_mean_0,volume_std_0,pmi1_std_0,npr2_std_0,formal_charge,mol_weight,pmi2_std_0
+0.4384381041687665,0.4889526987366562,2.9981428571428568,0.06059734,0.6874411199136814,5,0.002453489,1654.6010067135287,11.224285714285717,0.2189054023209708,2.776096411407157,0.9655111555696728,3,0.0137642649720918,91.71882932579749,119.4194285714286,0.090677453,3.965671387323928,0.007597646,306.7492719807484,0.3442354276787244,1602.3779177522722,0.9975477580686763,6.255600665332821,275.2006426,0.096868489,0.8330458686526576,0.034934413,BrCCCCBr,5.873984566875097,188.3616189347681,2.8443546591374864,0.1859945138536982,42.37312553,0.0234729193400719,0,215.916,297.00775462714904
+0.1051988556548419,0.1212999677850325,33.3111,0.048551639,0.1065218208952568,27,0.000150445,11451.601444058117,86.75949999999999,0.06487254,5.908286122361509,0.9915994306201746,9,0.001790945,555.1389479212835,368.3568000000001,0.008929737,3.142504476157524,9.791199979028128e-05,672.4391352548857,0.2362993996382963,11355.847117087604,0.9988152320709212,18.179199380743245,263.7416778327567,0.003440923,0.8623916129800857,0.003293617,C(CCCC[N+]12CCC(CC1)CC2)CCC[N+]12CCC(CC1)CC2,18.135734615007063,1761.1271848570843,4.911552669092809,0.2714629993203571,26.838169438078573,0.001735275,2,334.5920000000001,281.8418927491468
+0.1086933213578019,0.355542777,32.607625,0.045340465,0.3952538998059316,27,0.000190761,11779.326374235055,89.738375,0.085705617,5.971772115629623,0.9930642088363676,9,0.001873224,532.6365538228852,362.63400000000007,0.0115711756239882,1.4514667348628632,0.000131353,663.8433086853323,0.2144861492411786,11698.399462378557,0.9989624889144147,17.260848722834027,351.47344182266704,0.004746742,0.8710827365183884,0.004260471,C(CCCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2,16.99694231956999,1677.9904393126292,4.909037079981746,0.3040197362014485,35.73708987378038,0.002236542,2,336.5680000000001,375.5719432355348
+0.1416447428024576,0.1494525565362226,25.239600000000003,0.061810611,0.1361676020323632,25,0.000243891,7881.077248989177,77.0923,0.070487007,5.141061696895503,0.9947071259488912,7,0.002048526,486.2643652246432,334.96040000000005,0.0102739140933908,2.9827033284574385,7.809248406184345e-05,611.5156516320948,0.1628153416036978,7839.619045443722,0.9980800101500829,15.92426588728174,226.6677604125294,0.006275927,0.8278623139625095,0.003960073,C(CCC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2,15.865518404766206,1570.1172757693082,4.521435402965638,0.1204119595389079,18.182772437535657,0.001276598,2,306.53799999999995,234.4075155
+0.1227710512797991,0.2506105855345987,28.5715,0.054721915,0.2589818607796516,26,0.00040335,9892.887340096191,76.30799999999999,0.093380867,5.597295649143933,0.9888279023099278,8,0.001847748,539.0455639931018,345.8560000000001,0.018140972,1.4988219392012558,0.00015374,633.6142888065248,0.4347975449191638,9783.929725657134,0.998477970862132,16.41788543843019,337.0892094714709,0.005306979,0.8460106983412541,0.006862288,C(CCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2,16.36476631,1584.7165317707793,4.870308960443124,0.1202663710269884,46.78661301818013,0.004676788,2,322.5410000000001,377.5293827334798
+0.1468803131451344,0.2217833492426481,24.707833333333337,0.057837445,0.2979278146784535,25,0.000171264,8147.886049824578,74.47833333333334,0.050830456,5.207751560540783,0.9962112125233372,7,0.002118071,470.8031151,329.11600000000004,0.007562191,1.1085250599689345,6.577053454611655e-05,606.1166893,0.1668868407006315,8117.121738,0.998321753500562,15.223068858019356,165.8858410652281,0.005696716,0.8382280120700157,0.002911558,C(CCC[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2,14.947843050930176,1488.214863296589,4.622512047031827,0.1562732649346534,14.970867777150662,0.001454416,2,308.5140000000001,170.5330682620304
+0.1240404559299364,0.6429170544134764,36.19336842105263,0.1058994242770319,0.6370066762071366,36,0.001580836,20116.117965481903,145.40984210526318,0.2159756701463548,6.388676068117072,0.9532538333409056,6,0.000455277,2115.471703718804,507.3204210526317,0.033812945,10.771822665013705,4.93992146092972e-05,837.3067875866936,0.6478912796328108,19176.233461857195,0.9942713872156382,20.063935601460784,1432.6960425792597,0.0295338097570481,0.7176132843451317,0.014395189,C(CCN1CCOCCOCCOCCOCC1)CCN1CCOCCOCCOCCOCC1,19.95283588819989,2139.7860728533324,7.427785558050398,0.4133394572566254,203.05241915662967,0.020250724,0,506.68100000000055,1423.8482427109773
+0.148541312886742,1.397433325882101,30.026444444444444,0.1424597241374924,1.5466560606539266,35,0.0106116239697143,16488.140108579235,137.48955555555554,0.3613881592963517,5.871964565052453,0.9307212863841102,5,0.000418798,2255.0898016410742,490.63288888888906,0.087040722,15.37525018347048,5.085748017446536e-05,803.8451902622505,0.6657944964226827,15358.840861197745,0.9885881930812634,18.37559753525016,2136.586708690564,0.067746537,0.6399108329012603,0.047812184,C(CCN1CCOCCOCCOCCOCC1)CN1CCOCCOCCOCCOCC1,18.17956970617788,2039.1966807507245,7.9949662300920386,0.2906775397218767,285.6701990214685,0.0311757013964919,0,492.65400000000017,2130.390536006501
+0.1259650100829515,1.0374579460254425,39.8055,0.1155049677555045,1.0855294238899542,41,0.002081838,25602.798711769134,164.611,0.2825174474286251,6.735216348120041,0.9476692432270352,5,0.00032701,2920.065185724546,575.8888000000001,0.0405891340078441,15.33859445424336,3.12746895800738e-05,923.0888657120964,0.5285973959990793,24260.037616998605,0.9931467598724794,21.236716149813013,2334.5581080176594,0.039237102,0.6955172476938073,0.0177138851752737,C(CCN1CCOCCOCCOCCOCCOCC1)CN1CCOCCOCCOCCOCCOCC1,21.079372158482407,2453.790105496499,8.0236925,0.3987412193390528,240.97138996123095,0.0236034565897702,0,580.7600000000003,2264.421883
+0.1656078010093694,0.0206648474524097,21.2425,0.078430168,0.002164521,24,3.0118388867446147e-06,6341.428384795842,57.709,0.000817476,4.734129933869641,0.9891648917411144,6,0.001988835,497.3593032431992,318.27680000000004,0.000104953,2.5365480625299077,1.8168527304468893e-06,582.6104109834173,0.1523195268093291,6272.717711603542,0.9969196092343358,14.337630156168762,2.8331756936075463,0.000363645,0.7854344184662458,3.8277021956782746e-05,C(CC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2,14.32613996794509,1477.7649486527866,4.605317976859372,0.2030550664228776,0.3434376828116713,0.000232995,2,292.511,1.5448643747643995
+0.2005047267772823,0.0203266373849848,17.839199999999998,0.089366849,0.0202657456507438,23,4.218236583508098e-05,5020.541687398649,52.66974999999999,0.003729932,4.335377041538727,0.9957674933000484,5,0.002219421,448.66522024990974,301.6108000000001,0.00109962,2.0417336834362656,6.615734269384428e-06,551.1963425638953,0.1712932977631515,4999.289594710565,0.995998667,13.639957271425471,10.346865155466777,0.001106438,0.7593910389516298,0.000469081,C(CC[N+]12CCC(CC1)CC2)C[N+]12CCC(CC1)CC2,13.570554518132688,1382.2288813651678,4.605637461673337,0.271060436,1.451595642891704,0.00026311,2,278.484,9.043049109655394
+0.1743650817940132,0.002692959,20.419,0.076080528,0.038861115,24,2.2196205007173384e-06,6453.183163768207,57.81066666666666,0.000363264,4.756405343954301,0.9887283328044572,6,0.002013861,490.9615721436168,312.50133333333343,5.520568118554472e-05,0.5655999799652118,4.501063727318325e-07,575.2361601855367,0.048486539,6380.444901465305,0.997101676,14.064071891453493,1.114276239045003,0.000383775,0.7912305903671148,2.9088921788447062e-05,C(CC[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2,14.009955761756936,1396.5212972212294,4.750074597214969,0.201998899886992,0.1755853658519724,0.000221673,2,294.487,1.2688301072889008
+0.0251236749584695,0.1613610893563475,176.5655,0.012582948,0.2124716647260385,69,1.8938833563630908e-05,152075.55912978746,200.0,0.002533514,13.47595151534948,0.996983295,24,0.000528619,1913.444109655148,906.4080000000002,0.004398861,2.843823811726793,6.3619879641699e-05,1454.237226065767,0.7751292609990017,151616.8874968455,0.999919698797952,43.58132314023797,76.23107519993209,0.000280283,0.9627972292847378,0.001504998,C(CC[N+]12CCN(CC1)CC2)CC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCC[N+]56CC[N+](CCCCC[N+]78CCN(CC7)CC8)(CC5)CC6)(CC3)CC4)(CC1)CC2,43.49223145935913,5205.894290056906,6.692249174404353,0.3759999999999763,227.9142167660057,0.001253268,8,841.4199999999989,266.5925253432506
+0.2112062604797149,0.00347175,17.072000000000003,0.08540724,0.017477972,23,2.132845412183837e-05,5127.234535859203,44.829,0.001320536,4.361417956,0.9955984513262284,5,0.002273574,437.90191746503945,295.53200000000004,0.000585811,0.5575197569950774,4.372175649296423e-06,541.1423110784131,0.1260464467098003,5104.666021197521,0.9963460949613796,12.822590648810074,4.157722347717481,0.000606981,0.7689252143433993,0.000248814,C(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2,12.387826896233785,1301.6751635079938,4.47312795,0.1400000000000147,0.9206284360061828,0.000178533,2,280.46,3.2240418460173714
+0.2712935540486919,0.0,13.042,0.1234383382276063,0.0,22,0.0,3752.887537797656,45.201,0.0,3.854459083383232,0.986060740467854,4,0.002128571,463.250201220836,278.80800000000005,0.0,0.0,0.0,510.60394876937255,0.0,3700.575064413337,0.99235224424375,11.553475519946367,0.0,0.0,0.6798546940564826,0.0,C(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2,11.428015644678515,1211.7197809616673,4.3604245864702005,0.0,0.0,0.0,2,266.43299999999994,0.0
+0.1060071060396454,0.0,8.925,0.489766266,0.0,27,0.0,4808.305999824723,95.284,0.0,3.946634337646707,0.5468438914497292,3,0.000232211,2354.946075174797,279.31200000000007,0.0,0.0,0.0,558.4124399,0.0,2629.3927642252324,0.8718537748486878,11.430008602358969,0.0,0.0,0.2261193563159119,0.0,C1=C(c2ccncc2)NN(c2ccncc2)N=C1c1ccncc1,10.92980325915536,1510.4687239858838,10.729614535597616,0.0,0.0,0.0,0,314.35200000000003,0.0
+0.4184734943031333,0.076283813,6.2365,0.2258962190535297,0.028811980861545,17,0.003479457,1167.5186103290498,43.548,0.0275143311465135,2.604286858606073,0.9856966861805978,0,0.003750787,263.2875835037312,197.46400000000008,0.026198614,0.8399098080928127,0.000171327,396.4981346232005,0.2866657929312064,1150.964798281182,0.9740296223133628,8.880388886464061,30.024648613018712,0.005381074,0.4816641616732403,0.0150028814670993,C1=CC2CC1C1C[N+]3(CCCC3)CC21,8.594315615453443,978.6860039725198,4.110641217350972,0.0160000000000053,10.733688721307516,0.004848451,1,190.31,35.25585295139774
+0.088571338,13.557429038738295,48.75116666666667,0.090709546,13.560590501692696,12,0.043537369,41883.509681157935,35.054,6.338784565648626,13.48205333104668,0.9162520286561122,2,0.001632703,585.8108321948174,147.97733333333338,0.2656449424460967,28.61461099996332,0.000425836,464.9576652239314,0.4258140085824777,41480.84796774503,0.9803909959635864,31.2839289924754,33054.31967688842,0.035947022,0.8373935186130123,0.1694395782500327,C1=CCC([Co+]C2=CC=CC2)=C1,31.23605835,594.7495655953873,6.184379900030874,11.828542579521605,94.41501012607388,0.1669798949654395,1,189.123,33149.45779316816
+0.1477133861300879,2.18890119390025e-05,1.622,0.4959299213779495,3.449104624575483e-06,5,3.743378633069838e-06,109.74245646575967,9.61,2.674128337765147e-06,1.2685127321492595,0.5300788172518969,0,0.009739697,54.42456780314327,67.34000000000002,1.9637698504271217e-06,0.7125189806885999,1.6165917068530766e-07,216.0860940424793,3.5407919772634244e-05,58.17215153,0.8683625469958303,4.351955230642989,0.000571201,1.1153496877136517e-05,0.2319669579678487,6.55457487847011e-06,C1=C[NH2+]C=N1,4.168451095760323,229.04756246100956,3.014414382202481,0.068,0.000436039,4.551338254776827e-06,1,69.08699999999999,0.000802257
+0.1255601855156138,0.077208538,15.446333333333332,0.5104306708790255,0.6991064086914729,56,0.002809588,17209.609020913118,189.96366666666668,0.0111246741369928,5.332807554310328,0.5344039722933184,4,6.084131376590444e-05,8783.888839368215,549.9920000000001,0.001979264,3.574822411821064,5.701582756702889e-07,909.8336628657596,0.6622885930549514,9197.098965,0.85990139,16.060875013988483,90.11345091,0.003183231,0.218651541494488,0.004715497,C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1,12.622647407642908,3441.0435635334343,11.90584448,0.1862471476291721,35.267801140496424,0.003010621,-4,618.7040000000002,94.51174674761984
+0.3763062768962079,0.2464363197106051,5.603,0.2370533774828718,0.2862692340002004,13,0.0107577637233622,1075.953880504749,37.33125,0.095521399,2.6231877580773366,0.9242831244550744,1,0.003718635,250.3727435781176,181.87800000000004,0.072805146,4.62460547145862,0.000318954,377.4845278247463,0.1939970965623288,992.70711748294,0.9704384951576704,8.027897641,108.02047704222444,0.090025522,0.4591264481268584,0.044035143,C1CC(C2CCNCC2)CCN1,7.694292838817891,678.2021809086951,4.318687605964249,0.1140350823211946,22.642300797503207,0.028073164043739,0,168.284,85.07253900977173
+0.815954877,0.099630673,2.322,0.8126959003585681,0.127803763,13,0.054981126159092,443.4903455050587,21.9215,0.00157828,1.9842929073102813,0.8909285381781109,0,0.002482519,360.39454348715446,163.36000000000004,0.005031642,0.456591723017226,0.000223955,338.18797821053204,0.076697129,395.14637790500535,0.5787653490324427,5.902895771909588,0.721289689,0.000234944,0.0170398669078604,0.0391550771421683,C1CC23CCC[N+]2(C1)CCC3,5.836717640149088,629.8560166,5.3739073268451225,0.008,16.778709516898772,0.03905877,1,152.26099999999997,17.964804979732435
+0.8699938986573666,0.0140504984364152,1.8583333333333327,0.817033513,0.044987071,10,0.007563498,306.745296751312,19.195666666666668,0.002374995,1.81588035692442,0.8750534829901442,0,0.003491653,250.61293537994231,135.60000000000002,0.000814708,2.472104990627971,5.384606265984897e-07,308.02260065884207,0.4908747787479846,268.41643934231547,0.576516212,5.199332083081476,1.5569452420232264,0.0215162694373628,0.0144920854256604,0.005300055,C1CC2CCC1CNC2,5.002091844300995,500.0231259642725,4.6017650599309015,0.070654087,0.3478648932799478,0.00134942,0,125.21499999999996,0.9499683627361212
+0.2209031865042527,0.3453364739496907,12.45,0.1235927646420968,0.3593646335855343,16,0.00156878,2555.0140717106037,52.301,0.085939868,3.5737200178821915,0.9708307759916582,4,0.003103646,314.2112836356914,236.21120000000005,0.0299877145283799,4.436138042,0.000239228,476.1454017485254,0.3475375545907925,2481.9735639182954,0.9922474858759004,11.591779431207277,121.93254601938344,0.0272185921266698,0.6785557936324719,0.0129342271244009,C1CCC(CNCC2CCCCC2)CC1,11.521262295526007,967.8645685671664,4.502432131293028,0.1860821324039406,18.92681456457945,0.0223280891486621,0,209.377,157.33628047264523
+0.5873692563506775,0.052101325,3.4956666666666667,0.3684081968507873,0.1024135821035816,10,0.002756683,428.41018785836513,25.195666666666668,0.005187297,1.995654557228103,0.9787087554007952,0,0.00620241,157.78796550862396,139.30933333333334,0.005609175,0.9245735993660056,5.1665258414483294e-05,320.4360513565473,0.1006252431480772,419.2094477854002,0.9296336119349832,6.618099368542173,5.9708464770340095,0.0191920743854699,0.2803804947382409,0.007010617,C1CCC2(C1)CCC[NH2+]2,6.489728417,506.1144799736958,3.86300245,0.0547803695577977,0.8333110686746954,0.0132902391659842,1,126.223,0.093949665
+0.2963475833139684,0.2109230196982512,4.759,0.3312751497852947,0.1494070434344072,12,0.007270945,736.8085622,34.676500000000004,0.0172553032895768,2.259089704763909,0.7781955887429863,0,0.003198598,243.73889356682312,158.93200000000004,0.0264564978135867,0.053253416,0.000147204,351.5138050629695,0.033299427,573.4629162,0.9432790025889528,7.273694768806386,16.783369856269758,0.0207408333018958,0.3137526172832232,0.0207034240184511,C1CCC2=NCCCN2CC1,7.179086053185794,690.0045174,5.079473711519608,0.108000000000004,9.694546719584451,0.004870502,0,152.241,16.64937184786976
+0.2534545713200496,0.4369669883482427,16.634,0.1961224854332984,0.5581714980796485,29,0.004242894,6603.3763807603245,98.83444444444444,0.1348684370427037,4.417334953374645,0.9391675674808933,5,0.000733413,1286.7120603967458,379.8257777777779,0.0383309,9.0167533984541,5.777000575019632e-05,646.2435027811255,0.4656124832250349,6195.305244837252,0.9803447295651868,13.540060358965436,485.40585357715054,0.048604215,0.5288645452796178,0.021028071,C1CCC2=NCCC[N+]2(CCCC[N+]23CCCCCC2=NCCC3)CC1,13.122003763913266,1973.943588698312,7.037098249532803,0.3080035273166577,83.11053472449017,0.0262837796859798,2,360.5900000000002,404.47599813107206
+0.3851578724196487,0.1487392985255765,3.345333333333334,0.381384225,0.098383419,10,0.0179010284706786,459.989254,24.48483333333333,0.038784995062503,1.984680666429342,0.7686062045799034,0,0.00441917,174.0390727979562,136.28933333333336,0.050522965,3.157763537146371,7.919543222450643e-05,316.3124839442527,0.0436267680898776,352.7814775946461,0.9232275393566268,6.366082676791183,32.288250558981495,0.07151969,0.2577529014457043,0.043319008,C1CCC2NCCC2C1,6.293830333516607,582.0231259642725,4.920070600585042,0.1138341874052891,7.7121294759812224,0.02401526,0,125.21499999999996,13.91180642434471
+0.4321863818000044,0.1808641328273234,6.578222222222223,0.5248670140180992,0.2198850602382136,23,0.016935511933845,2655.647728441716,80.76288889,0.023144151,3.202375308427017,0.7346827694564464,2,0.000528735,1392.855579026974,321.23466666666667,0.017454778,3.8953343226995183,3.264051118592188e-05,526.8045489614512,0.3647624943604831,1951.332131,0.8505608083905449,9.946093929942268,49.40054373696584,0.026299897,0.1346343978381695,0.027822962841618,C1CCCC(C2CCCC2)(N2CCCCCCN2)CCC1,9.734076487,1581.3005509460838,8.501307158433045,0.3985752403527159,58.07297063,0.0185858381213298,0,292.511,69.49718658390219
+0.262798184,0.9311194764673802,25.406268292682924,0.2371438380445218,1.0806170326958635,41,0.0126049798901041,15370.25873,158.13504878048778,0.3965293485670453,5.560134442,0.9158704774395784,9,0.000260749,3540.9462436180875,586.2534634146342,0.076818283,25.84484786347728,2.900945857904984e-05,884.8786357838642,0.6653916177573803,14083.259929178885,0.9702327943493566,17.05259655426394,2375.7269617934626,0.069615081,0.4587448068057885,0.047457764,C1CCCC(CCCCCCC2(N3CCCCCCN3)CCCCCCC2)(N2CCCCCCN2)CCC1,16.28022128786594,3035.0533831411235,9.395936824489944,0.3855960288203062,270.12479804737063,0.037425364,0,530.9300000000004,2282.377282604917
+0.4183935456726894,0.009365162,2.121,0.5495021616088438,0.073039699,7,0.003677156,283.57201281170825,13.0478,0.003173318,1.7523573082662114,0.5984826089847133,0,0.003841659,155.82002021790498,113.1416,0.002845067,1.33980132013914,8.125846712715408e-05,283.7006311078765,0.072215543,169.7067269521687,0.835465285,5.185284072,1.7429702880650686,0.033919789,0.1590002268879611,0.00562232,C1CCCNCC1,5.051148997078359,373.0844436288416,4.811249907104575,0.1088147048886306,1.555330957747692,0.006900548,0,99.177,1.6879050900631227
+0.4249407021570681,0.162889106,2.410230769230769,0.5639917029058497,0.1755575583683436,8,0.0199130916482958,376.0715872096315,16.246538461538464,0.0134868631165614,1.9022434507983188,0.6155726952253704,0,0.002907427,211.7908642694718,129.76646153846156,0.0171108133518575,1.1891946708132968,4.9868854696046845e-05,303.22891807610864,0.083809419,231.44290443135293,0.8250478428156642,5.575331270171396,10.989087421389357,0.0360762176766108,0.1444737592954642,0.0285111364134313,C1CCCNCCC1,5.318601473647886,450.0538603,5.116362824523279,0.2284074009930553,4.531191096030483,0.006797205,0,113.204,5.140293526
+0.4798312567904047,0.1441388295997547,4.90325,0.3397172907549687,0.1474086551888615,13,0.008524518,857.4220664520427,37.1425,0.0265008396379039,2.402885439521557,0.9284737733027416,0,0.003198725,290.55439435816123,189.00800000000007,0.0285219461162593,1.9327220768737887,0.000112269,374.27323914912665,0.1454370527397941,795.7868773822678,0.940189277,8.047718368599988,30.76240735005261,0.03695497,0.3075018669033383,0.0237406400502256,C1CCC[N+]2(CC1)CCCCC2,7.931537767809483,809.2816933951738,4.8542395485899785,0.1234179889643281,10.14484922814596,0.0200797302800648,1,168.30399999999997,24.918962036423355
+0.299987106,0.5340528242696095,6.463166666666667,0.2085153552624631,0.5726873096361007,13,0.008173564,1124.6228362320278,35.642500000000005,0.064032173,2.6603055207610007,0.91402900641891,1,0.00396758,232.0918150120648,181.95333333333335,0.057903103,2.822668587579228,0.000379767,386.5701570779417,0.3024772498623282,1026.6329375841165,0.977398657,8.659255469586073,76.60908840415789,0.078215681,0.5065302039205978,0.0338586018694576,C1CCN(C2CCNCC2)CC1,8.600080593,740.2021809,4.176566333162264,0.1682801896309252,20.635512442670255,0.043674379,0,168.284,66.23794122218008
+0.3954052494281622,0.4502818722934361,7.425499999999999,0.3019899510406358,0.4060264974393899,20,0.0219589618370248,1739.50772345343,59.487,0.088091436,2.8671486670082498,0.9230132830729908,0,0.001827745,513.7102387622566,243.60400000000004,0.0951422,1.7933658878359324,0.000228927,449.17541862345735,0.2959664117421972,1603.995882605771,0.9505485372676404,9.780536473,167.88026408154553,0.095289391,0.3647010548854232,0.069118389,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,9.60608112804108,1176.8273929848565,5.359498536976407,0.1480000000000103,69.53381959684364,0.009488025,0,234.38699999999992,138.45122087073207
+0.4751696025517183,1.0547786475134656e-05,1.5145,0.5691062399611708,9.119504958121638e-05,5,0.00476884,127.27894955901364,7.61,0.002313177,1.385880942844282,0.577549164,0,0.007974064,72.42686550956378,80.50000000000001,0.006914033,0.4651996199499706,6.878312563467562e-05,240.17694915246324,0.3683341032488096,73.50200015173822,0.8222213060611999,4.158218418973292,1.2161269953114413,0.070931399,0.1581894556106217,0.006889823,C1CCNC1,4.132242859784174,231.5375690126529,3.324645927509115,0.0215406592285412,0.1848240175542699,0.006455545,0,71.123,0.119281820014919
+0.4347837834710209,0.000769792,1.8095,0.5604767484629465,0.2914166536842435,6,0.005817958,198.60259553916143,5.755,0.003325905,1.578431897869685,0.5760053424358742,0,0.005175566,111.29760097891352,96.64600000000004,0.005046942,1.3740059854922606,2.9995861178409074e-05,263.0260105096754,0.1784927136121883,114.39515501256884,0.8281051104186736,4.911829338181538,1.6910118532122738,0.0484074137540412,0.1636188889804744,0.00859604,C1CCNCC1,4.572450499514097,302.75349189946667,4.102805203388519,0.1176265276202599,0.7594229887639941,0.000591977,0,85.15,0.8564637521302956
+0.5093600402900214,0.0,1.581,0.5615966642466527,0.0,5,0.0,124.7516912,7.61,0.0,1.359484403107995,0.5749355229551626,0,0.008206315,70.06013362966517,77.04000000000002,0.0,0.0,0.0,234.85072423947747,0.0,71.72417881205428,0.8274111352326802,4.164400501872988,0.0,0.0,0.163449740954416,0.0,C1CCOC1,3.902967257805877,208.2985258245704,3.0144138033625856,0.0,0.0,0.0,0,72.107,0.0
+0.5490376877864531,0.0278342500508581,3.592,0.344651952,0.1038269414306851,10,0.004933534,440.4770489098549,19.529,0.0108848500502727,2.0054468272800725,0.9610807154964008,0,0.006336482,151.6723698236034,140.15200000000004,0.0137611651355947,0.9731506873228852,4.858579193362921e-06,320.7672088827867,0.053669084,423.1720996464648,0.9386214189561446,6.527727697639058,10.33830405155581,0.0257682711851381,0.3055467197221521,0.0134359333648388,C1CC[N+]2(C1)CCCC2,6.330251654,506.1144799736958,4.053167235412437,0.1360000000000099,2.355103609207489,0.015659984,1,126.223,3.0380809663110995
+0.4406682224775944,0.2073281778793623,5.272,0.4204875545176049,0.2037959988589559,17,0.0140503704824617,1294.4748872787231,51.2255,0.037050065,2.6373591998247705,0.8228386291899724,0,0.001517291,542.0948547275755,228.27200000000005,0.029716483,0.871524397,3.816052504269343e-05,419.5221632975743,0.3698756223025659,1062.6916333488716,0.9066834809687152,8.498406912,73.13504391509059,0.070162419,0.2126102255322261,0.030296351654339,C1CC[N+]2(CC1)CCCC1CCCCC12,8.354657801813808,1108.9043504373908,6.510852423840952,0.088,8.465490627312988,0.033531236,1,208.369,16.772996286155944
+0.5271794029135084,0.048632494,3.944,0.3546673005214586,0.0552329808904947,11,0.002415942,555.3740768,29.219,0.008092847,2.132988233408861,0.9432357506451504,0,0.004790099,196.9448850962683,156.30000000000004,0.00839194,0.4805043617015485,7.59680766027524e-05,338.6135258218801,0.1134931247474773,523.8730937259205,0.9349677570596836,7.284312589,4.418291017612376,0.001109845,0.2902522696052255,0.006368864,C1CC[N+]2(CC1)CCCC2,7.147942773,643.8448342516928,4.433370180514057,0.1239999999999952,1.9700784472347836,0.005524654,1,140.25,7.235739743820886
+0.5345691552634773,0.0,4.407,0.351800692,0.0,12,0.0,683.7157835382006,28.054,0.0,2.2652006678892773,0.9638280801073624,0,0.004007073,240.53168601579068,172.80000000000004,0.0,0.0,0.0,357.1177818801427,0.0,658.9844709867249,0.936074929,7.479470586879797,0.0,0.0,0.2969145813450216,0.0,C1CC[N+]2(CC1)CCCCC2,7.477249739445908,660.2724915263611,4.054292787110758,0.0,0.0,0.0,1,154.277,0.0
+0.7556780544385684,0.0,2.846,0.8037992528196001,0.0,16,0.0,797.7999976886209,22.283,0.0,2.3135019882111028,0.8038092402460971,0,0.001253463,641.2710420415922,211.15200000000004,0.0,0.0,0.0,389.1232490407722,0.0,641.2790100104285,0.5949006313382534,6.910854864631441,0.0,0.0,0.022644067,0.0,C1CC[N+]23CCCCC2(C1)CCCC3,6.536378141163755,850.0489061239689,5.949809811543723,0.0,0.0,0.0,1,194.342,0.0
+0.499041784684723,0.0,1.426,0.5698688907297811,0.0,5,0.0,132.11453811040712,7.61,0.0,1.405162602360349,0.58615964,0,0.007785569,75.28796528,83.02400000000002,0.0,0.0,0.0,244.2962416455652,0.0,77.44021010175808,0.8217356310751096,4.200876011024366,0.0,0.0,0.153402236,0.0,C1CC[NH2+]C1,4.001861405183361,202.1396708751444,3.669453423303419,0.0,0.0,0.0,1,72.131,0.0
+0.4439745178371875,0.0,1.732,0.5659088520314903,0.0,6,0.0,203.88331799345957,3.9,0.0,1.5920833715223794,0.5763676532340967,0,0.004995413,115.37937443405,99.04000000000002,0.0,0.0,0.0,266.67464860779194,0.0,117.51174952547134,0.8244678108891824,4.942236605020041,0.0,0.0,0.1603752107599204,0.0,C1CC[NH2+]CC1,4.820184210593361,251.6054096207558,4.4440331918009495,0.0,0.0,0.0,1,86.158,0.0
+0.5337276338533326,2.2833152083734376e-05,0.945,0.5752287166698814,1.0092126708771689e-05,3,4.119141571889973e-06,37.44685700364039,2.755,1.0978778453296648e-05,0.9826414298576542,0.6458786534957685,0,0.0299843749909379,21.54050750257444,50.16800000000001,4.906633199741606e-07,0.072469016,1.3373369656694697e-06,188.17143119974028,2.35660637462054e-05,24.186125572814348,0.8179926182228316,3.1306452888308263,0.000862105,1.1678856255192828e-05,0.1260101165947144,5.857543793674758e-06,C1CN1,2.6688539545281804,105.59707739381876,2.547034850151762,0.0,0.000715254,7.360465631323088e-06,0,43.069,0.000281189
+0.8895680898489766,0.0,1.592,0.958057883,0.0,9,0.0,207.4909784552388,14.49,0.0,1.6613413667633157,0.9999985375926695,0,0.005030468,198.78836765334992,119.62800000000004,0.0,0.0,0.0,287.5875306480927,0.0,207.4906750189109,0.2865747580709474,4.831283278798709,0.0,0.0,0.000804142,0.0,C1CN2CCC1CC2,4.261533750553513,423.4249312253352,4.109917344877532,0.004,0.0,0.0,0,111.188,0.0
+0.8467094779584621,0.0,1.66,0.9618093397008948,0.0,9,0.0,205.54667278156316,20.0,0.0,1.6444769851190708,0.9899102246206906,0,0.005007216,197.6967096257511,115.80000000000004,0.0,0.0,0.0,284.7965110841634,0.0,203.47275302323277,0.2737202843490573,4.861509010585089,0.0,0.0,0.000539443,0.0,C1CN2CCC1CN2,4.264416455490752,426.1090128960187,4.044813980997561,0.0,0.0,0.0,0,112.176,0.0
+0.7859203131993996,8.881784197001252e-16,1.625,0.9300463815180336,0.0,9,0.0,205.50642938287135,6.49,0.0,1.6382661319021803,0.9999928686101932,0,0.00523199,191.13051102623083,116.25600000000004,0.0,0.0,0.0,282.1221924,0.0,205.5049638364156,0.3674421426908082,4.794428346528917,0.0,0.0,0.00227976,0.0,C1CN2CCN1CC2,4.408617166001391,346.29547536789374,4.170344619795484,0.008,0.0,0.0,0,112.176,0.0
+0.277595882515727,0.258272357,4.912,0.4629012181316066,0.236797775,14,0.0215463357021133,1451.8027357572375,41.86871428571428,0.0298495283254678,2.7618522911649035,0.6428604078406178,0,0.000975256,673.1791693421011,218.06400000000005,0.0192121352384225,2.367013792965284,0.000184778,413.4680153218542,0.3133675618639129,931.5406785101828,0.8851833458439479,8.077726025734096,41.41774561197297,0.014542085,0.2078920777059747,0.041335964,C1CNCCCNCCNCCNC1,8.006195142060186,826.6320647523679,6.757322556125392,0.3207705009593573,74.49767663,0.050969463,0,200.33,53.995428497606255
+0.4142517092297965,0.003060943,1.86,0.5376916984079945,0.2980290526785567,6,0.0109073894142053,197.0635255256125,3.51,0.006566065,1.559066046521964,0.5875754833990312,0,0.005549479,105.90370377059786,92.95600000000005,0.010584667,1.4032837825977538,8.337587602180209e-05,255.3449956495949,0.5497874941989793,115.78922090632965,0.8428975630907471,4.866467440621305,3.2586142272490406,0.1058737007416578,0.1714740193459127,0.017098668,C1CNCCN1,4.471210148083594,241.1941547876375,3.619525191090512,0.097077289,1.617394023355672,0.000145879,0,86.138,1.885934320246548
+0.415762689,0.034098726,2.1292222222222223,0.551069163,0.095072018,7,0.015983566273294,275.6901576876936,13.749000000000002,0.0120942894759659,1.7212964242849071,0.6027460968707677,0,0.00397509,151.77730709566583,109.06000000000002,0.0145133674530164,1.9914435245426945,0.00017696,277.4693203906066,0.2974716999239319,166.11185816061837,0.8339717135433165,5.099360914,7.285710144828577,0.0540364520231416,0.1571335634726533,0.023632268,C1CNCCNC1,4.951775354416454,342.3160323761839,4.4238235012971465,0.1245721566892945,3.6958351284443216,0.015847717,0,100.165,4.416822292712327
+0.1982896978469147,0.4134110138336818,5.440125,0.4461483022203728,0.5372281710629416,14,0.0248951258510525,1527.5377094318628,38.798,0.035515047,2.805642735855238,0.6196560872068453,0,0.000921373,679.9442546109774,216.51400000000007,0.025856984,3.482205365866032,0.000120694,421.66129648567687,0.2505360399609737,946.8711369209144,0.8934081895718957,8.616394024032966,55.057829826741234,0.034046808,0.2304482104866272,0.046408318,C1CNCCNCCCNCCNC1,8.517875911117759,756.6320647523678,7.018662791851446,0.6208349216981921,57.04155864181568,0.032998634,0,200.33,64.32754950314057
+0.1884461266041376,0.3357267484287263,7.436,0.4351242051774062,0.3927159297171132,18,0.017865397,2893.842785879642,59.63733333333332,0.079374644,3.403542000235903,0.636263199,0,0.000511367,1256.4341250862806,276.7200000000001,0.026228889,3.412443445938121,6.445518709861025e-05,500.95389653230086,0.3693210057792059,1839.9655554099409,0.8994541347138333,9.834812331138954,166.39395966685913,0.037104326,0.2326900284503151,0.036469346,C1CNCCNCCNCCNCCNCCN1,9.696248059137046,866.2290894278166,8.003307445033343,0.3501466359493779,97.37811698112796,0.031929533,0,258.414,121.3486429068976
+0.3650338689059579,0.0,6.736,0.1833179857282596,0.0,12,0.0,956.3116410590296,36.054,0.0,2.5938307984372613,0.987176663,2,0.005631063,175.30912376742774,165.87200000000004,0.0,0.0,0.0,373.18745813251377,0.0,944.0485346578354,0.9830536689868636,8.595646929696452,0.0,0.0,0.5575502506476328,0.0,C1CN[C@H](CN2CCCC2)C1,8.514402994499093,686.1203452927795,4.097523735285141,0.0,0.0,0.0,0,154.25699999999998,0.0
+0.4041247835650524,0.001048161,1.9245,0.5382429542773646,0.000795456,6,0.005205018,191.67677238951168,11.51,0.002916929,1.5290381140152518,0.5871543596268091,0,0.005692162,103.15646314830305,89.72600000000001,0.005167304,0.1278308487876103,3.827477345799777e-05,251.93053416216475,0.4532128519492668,112.54332307117586,0.8427342490472017,4.839914975633207,1.498127337626272,0.063607878,0.1710166538267041,0.008149567,C1COCCN1,4.180763560945475,249.2859095563728,3.200249789521248,0.046432747,0.7557261975965588,0.000353426,0,87.122,0.8118885233278945
+0.7031666667338011,0.2534748137158076,6.39425,0.7384010109226866,0.4196769439027421,27,0.058316546,3568.2624773947487,96.03275000000002,0.033885012,3.519072489186496,0.87670047,0,0.000334442,2632.656622926829,371.446,0.0130811942904399,5.885577062943488,3.0051992012418243e-05,574.9804759,0.5274544868596595,3124.851871,0.6699414294584894,9.82722537651456,97.81544296210032,0.047776547,0.033212245,0.050414369,C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2,9.218187557877116,1365.932689,8.429603128,0.3252063960010668,160.1950215,0.0479913864685675,0,376.4940000000002,123.18896145595232
+0.3657473774850649,7.78039347970605e-06,2.007,0.5391833445162375,4.312869442557599e-05,6,8.61718010014556e-06,186.74621240079563,3.51,1.593128133425825e-05,1.5002185601886433,0.5845145990749641,0,0.005805065,100.6904473237309,86.12400000000002,1.9898261517103943e-06,1.8483320563065035,1.4582489497177997e-07,245.2452743572985,0.000121085,109.15588752147346,0.8421884116638407,4.817237084,0.004031995,6.845095756463637e-06,0.1716306230637881,1.3459780045910197e-05,C1COCCO1,4.099472403698996,197.72583425214327,2.450386099549253,0.004,0.000339578,1.2711899668393922e-05,0,88.10599999999998,0.004730659
+0.1535516473371093,0.1654265042681265,7.6387142857142845,0.447794776546229,0.2146002352433071,18,0.016735271,2930.0143257379787,57.89614285714284,0.0383823461583856,3.3887062262028493,0.6091969422630691,0,0.000471291,1313.6737903909557,263.42457142857154,0.0147489331287872,5.895449302435716,8.142385508986484e-05,498.2604023365533,0.4798699119219595,1782.3880662448196,0.893338545,9.694405471690503,82.15683224614874,0.0238088135411845,0.2326993438957954,0.03385282,C1COCCOCCNCCOCCOCCN1,9.499308513,897.6225372970845,8.000386801294459,0.249176275609315,123.03553430899711,0.042763264,0,262.35,93.16564090007851
+0.2574870380305135,0.2349875462621743,3.8665,0.4769661761899817,0.2555497814327963,12,0.024451427,970.2251838348956,34.74250000000001,0.0245423546889486,2.412497231125335,0.6264610752674352,0,0.001370653,461.8893686887568,174.25240000000002,0.025346523,2.595297113667335,0.000184866,363.0820659744865,0.2334066118196097,607.8005333718468,0.877444333,7.202590542200889,31.71180738743159,0.0425217747137164,0.2016784589102127,0.044685973,C1COCCOCCOCCN1,6.890008102246729,580.1675433,6.088374753618475,0.4851653738675094,36.30124077888178,0.0382541189397965,0,175.22799999999998,42.16582733528143
+0.2963564630538422,0.3426482823063128,3.729428571428572,0.4887170264701599,0.5071487698697216,12,0.0326653994173725,958.86561,31.090000000000003,0.0345836970755959,2.395080253879593,0.622217336,0,0.001341343,466.464667024533,171.04685714285716,0.030729207,2.2257211727584245,0.00012254,357.9378686675118,0.257028590920889,596.7395877584394,0.8702442321725387,7.079160380929243,46.13923958,0.0552208794009529,0.1939631890766895,0.052570106,C1COCCOCCOCCO1,6.800899980696413,447.4516685042864,5.887839759465786,0.2724510066423151,29.30663551883802,0.0205463783834201,0,176.212,36.505092674428816
+0.1799573656643004,0.3127509281193957,5.708349999999999,0.4465028341297848,0.3693752609268332,15,0.0233437118085708,1805.9227383019572,48.76139999999999,0.0181856104147067,2.9116709088224804,0.6125356662036026,0,0.000777152,806.6156125447608,217.22480000000004,0.0248363108285641,2.9908573726424503,0.0001609,426.5314377912717,0.3626702012020856,1105.6596646570629,0.8932006692403263,8.645302725,30.01644324504327,0.020493307,0.2353284135466034,0.047779229,C1COCCOCCOCCOCCN1,8.369052070330802,759.5153047460371,7.066184374755943,0.155123692581114,89.53519358645192,0.052196528,0,219.28099999999995,89.46530915843397
+0.2116526522897058,0.3795869195588378,5.578350000000001,0.439804112,0.4505464944878391,15,0.024672891,1773.6648277139327,49.0369,0.038586203,2.886723118766978,0.631297111,0,0.000825563,778.4527041394513,213.86520000000004,0.033405278,3.5538592796770327,0.00014829,421.1942414807443,0.3954988979945802,1119.549911742531,0.8963810438896276,8.663050472,67.19227098553202,0.039186647,0.2331035500656152,0.049644896,C1COCCOCCOCCOCCO1,8.555265797477373,580.2399117980367,6.785360971091467,0.2307313589436856,77.25326295,0.044053628265227,0,220.265,87.04002405731163
+0.1603686065948202,0.3427494341522474,7.406649999999999,0.4495479946072482,0.4479836944448511,18,0.0215255055122141,2937.2468530154065,59.81350000000002,0.052009197,3.385075848579768,0.606326465,0,0.000467353,1318.981766913931,259.9772000000001,0.0270111301487946,6.211890356255855,8.265575286787416e-05,493.9437546281644,0.5400234144809053,1780.1468827703488,0.8919278423959971,9.69699698774772,116.17308474241128,0.034835288,0.2336001544746201,0.043680397,C1COCCOCCOCCOCCOCCN1,9.444853399,948.1122844067093,8.070794061912732,0.2801916486978164,123.82005386955916,0.041716127,0,263.33399999999995,131.3199889953911
+0.1795906519172504,0.586569826,7.667999999999999,0.4135780745368025,0.607030741,18,0.02683219,2879.882441671735,57.93675,0.075149363,3.3519675923390024,0.6522538346223583,0,0.000558945,1184.080656356947,256.64060000000006,0.043350180175938,4.814114293927484,8.48034647945858e-05,485.9931431761893,0.3341600300037828,1878.6108306246076,0.9083926184179816,9.967770575,175.8308880020233,0.060495582,0.2515683044965765,0.055281648,C1COCCOCCOCCOCCOCCO1,9.667497009063464,716.8045778,7.653066579186296,0.1784232047688882,114.7669363543844,0.039555144,0,264.318,164.72228072070934
+0.1303526284668928,0.416528933343342,10.2439,0.3895210823525973,0.5755024341787609,21,0.023969247,4573.053732672612,71.53015,0.05519567,3.887811032751908,0.6498175341870781,0,0.000377363,1781.610529323067,299.47400000000005,0.038450226,7.043361856354513,8.844602390122739e-05,560.1865776371963,0.6550967643194622,2969.3160359395592,0.9190748288892854,11.508327603161456,154.81749568804727,0.027039307,0.2799143766753914,0.054774634,C1COCCOCCOCCOCCOCCOCCO1,11.323994867843174,856.5097177897436,8.555793098402091,0.2829544132894931,258.0742281623157,0.058646513,0,308.37100000000004,260.8293166670025
+0.1768774309247776,0.4875538893810787,8.586566037735848,0.4481068719062767,0.5817443620702983,18,0.023236148,4801.443499393643,64.13418867924533,0.1149366824871642,3.7284167151228007,0.6449386954928994,0,0.000306979,2148.6700355730804,315.6748679245284,0.0328017926638771,9.188047305549404,5.755022191838091e-05,544.4403520757264,0.6272370211203847,3088.3872136818472,0.8924530239451023,10.393903815710074,362.3715986647704,0.046608879,0.2206323984221183,0.04677513,C1CSCCSCCSCCSCCSCCS1,10.10978689540752,716.8045778126802,8.338774687930039,0.2496238708451045,259.83162953982014,0.048627967,0,360.72600000000006,244.1634750675028
+0.4471191865690682,0.0,7.448,0.2186913018631311,0.0,20,0.0,1947.1799025614348,45.487,0.0,3.003068893507029,0.98942783581173,2,0.002323521,425.8313079,244.36800000000005,0.0,0.0,0.0,442.2426145208451,0.0,1926.593996927456,0.9757940943095572,9.041791028883605,0.0,0.0,0.4941106265992088,0.0,C1C[N+]2(C[N+]34CCN(CC3)CC4)CCN1CC2,8.904664572708615,1030.6784105182455,4.694275881034972,0.0,0.0,0.0,2,238.3789999999999,0.0
+0.998282424,0.0,1.536,0.9583233050694948,0.0,9,0.0,213.7303654161566,8.49,0.0,1.6786147195973762,0.9999833826806348,0,0.004882188,204.82279017932208,122.37600000000003,0.0,0.0,0.0,291.3650344598467,0.0,213.72681379041643,0.2856859166299236,4.853366589286246,0.0,0.0,0.000793573,0.0,C1C[NH+]2CCC1CC2,4.482496057107234,413.2312422814264,4.170545530915989,0.0,0.0,0.0,1,112.196,0.0
+0.9999815378670788,8.881784197001252e-16,1.527,0.9999574042834634,0.0,12,0.0,265.79151866295814,7.71,0.0,1.6863715241712869,0.99998165889556,0,0.003762439,265.78019708277134,128.62400000000002,0.0,0.0,0.0,291.2329961536876,0.0,265.78664375295506,0.009229822,4.858430784728749,0.0,0.0,6.087085921075444e-10,0.0,C1N2CN3CN1CN(C2)C3,4.738943281557284,383.6563706316553,4.541744472534854,0.008,0.0,0.0,0,140.19,0.0
+0.3679483269406182,1.1223652622405211e-05,1.391,0.5550435126502056,0.0107274952105109,6,2.827796451443376e-07,174.5163017876278,6.0,1.7954332995895328e-06,1.429701535093134,0.5550587172261252,0,0.005730281,96.86414116,78.05200000000002,1.5001744238518633e-07,0.2848737355912476,2.1993859368289732e-09,231.67284801450683,0.0227870022748279,96.86679460557448,0.8318213143846829,4.063071224440206,0.000416483,7.956397482605793e-06,0.1778579345487131,4.237904430159922e-07,C1OCOCO1,4.006749730847949,145.19311924156366,3.805367955790084,0.068,0.000157208,6.878043508629084e-07,0,90.078,0.000351206
+0.1876144349220393,7.660522545638315e-06,1.943,0.1778665048050787,1.5569108292368128e-05,2,5.792663831383216e-07,61.72692236399186,4.755,1.196018854021652e-05,1.2266084495543306,0.8735475534173849,0,0.07956421,10.97915192956721,56.09600000000001,6.350979431024584e-06,0.2465600474278062,3.9924152944736956e-07,204.28179989501356,3.284839493233882e-05,53.92140201673857,0.9840546257489056,4.115254515815677,0.001151539,8.892716320568761e-06,0.5588317979784578,3.204817930771431e-06,C=CC,4.017033439016476,125.72862410467503,2.86981854695856,0.0,6.9966733278192805e-06,4.940018196675222e-06,0,42.081,0.001310856
+0.2972042662959403,0.4484413844174839,2.2738,0.2127704635019411,0.4735405068794767,3,0.0107238488369272,117.39566676800682,7.6,0.034891467,1.4720837840853445,0.8953945691867509,1,0.038120384,24.837140520009235,68.57920000000001,0.084952811,1.8284121869493049,0.0105612340968776,226.2096190554093,0.0863587,105.36377767263306,0.975903062209816,4.842169127647416,3.2628272990388467,0.1012971435263856,0.5038475123877357,0.047190487,C=CCN,4.786329541412367,168.52449964393807,2.956226374444706,0.08369086,4.8750544989030615,0.096566311,0,57.096,13.651605049926593
+0.4477400148690965,0.8076277836946327,3.8744545454545447,0.4019865820677449,1.035579552444962,8,0.05891492,580.1485955502717,23.619909090909093,0.068508491,2.258255261729897,0.8204302867627014,4,0.004025095,228.1143118487387,150.72218181818187,0.1338579501736357,2.220865752536452,0.001688069,342.6311228488063,0.6762887913506689,480.3250402,0.9046138281117634,7.539651790326139,40.05732502813931,0.040604312,0.2663159097016959,0.1288784001556168,C=CC[N+](C)(C)CC=C,7.355873431,515.9225854223879,4.830398357271381,0.1153317887124103,59.33780291804174,0.1125470362440909,1,126.223,97.59685492759868
+0.4688607256911248,0.0,3.326,0.366770910178651,0.0,6,0.0,332.3374968715347,13.651,0.0,1.8948243308899104,0.7964276449566694,2,0.006533894,121.89172621406738,101.80000000000004,0.0,0.0,0.0,278.63843923005754,0.0,264.68276996419087,0.930311292,5.797873639533722,0.0,0.0,0.2679924534178239,0.0,CC(=O)CC(C)=O,5.711357689,256.3876041875482,3.801063586947677,0.0,0.0,0.0,0,100.117,0.0
+0.3602806751951352,0.4520751929970041,6.493090909090909,0.2869832795843917,0.514606723,13,0.0159190553668224,1181.2718417518497,44.94645454545454,0.06615653,2.6920298862538528,0.9170571161293992,3,0.002786993,335.0022855033156,188.66400000000004,0.077342442,2.910396000958094,0.000415161,397.6695882749872,0.3535807573061924,1083.5418809612709,0.9563583349611892,8.981800778587798,80.88786301900645,0.064346422,0.3821088612300669,0.052591977,CC(C(O)c1ccccc1)N(C)C,8.827505863978047,768.8784936933836,4.843879035939683,0.2096160993123106,41.078775856266425,0.0398120045431609,0,179.26299999999992,91.16590962135652
+0.6105152994100724,0.1934099514243303,3.75025,0.4226034742606945,0.2716741920297454,8,0.001288738,509.08316758739227,23.84025,0.001353318,2.178214527317058,0.9865452395228244,1,0.004585767,215.13987937023856,157.91700000000003,0.00256698,0.7457586163163848,2.7531010188492612e-05,340.18826133092136,0.085018838,502.2328479884877,0.9063095650629188,6.844177799647672,0.5195613974388893,0.026424122645908,0.2245463978308313,0.002759524,CC(C)(C)CC(C)(C)N,6.764681901963675,500.89472490433496,4.184280438213605,0.1712979859776487,1.355016116063847,0.001615245,0,129.247,0.4560728661132372
+0.3324811087994795,0.7383047926979587,11.084,0.2960311201280622,0.7265902169727708,21,0.0151281116061821,3363.488493085338,73.48400000000001,0.1076095590012599,3.5385575097408117,0.8919030909984269,4,0.000921319,986.6071530215622,335.6296000000001,0.07191926,7.388892823723927,0.000154024,559.5015221039797,0.2699859059448286,3007.2334490064377,0.9538333646096564,11.360430337407085,215.687028958284,0.0197730711119807,0.3662567002943192,0.04835937,CC(C)(C)CC(C)(C)n1cc[n+](C(C)(C)CC(C)(C)C)c1,11.2150130374185,1439.0837414338384,6.733770214313542,0.2159422144926697,111.25390089882318,0.0498157749519417,1,293.51900000000006,331.5789105
+0.8061250830910616,0.2979670189617573,1.999,0.5834047141459544,0.2346950851308364,5,0.004480263,200.55852111884025,13.51,0.003523422,1.722150446794284,0.9946400961856248,0,0.008501405,116.99757337283572,107.62000000000002,0.003244593,2.2419368758679923,9.43766598102396e-06,277.16660052034035,0.0191893212561815,199.48029215359708,0.8121452875627619,5.190268541762657,1.4772310423825985,0.024189402,0.1031614798610934,0.006236878,CC(C)(C)CN,4.928402942107269,281.3568527925265,4.315986997,0.1052995726487029,0.3890355076701794,0.002203164,0,87.166,1.0274498254974276
+0.2270977512630146,1.0920431141465687,13.476833333333332,0.1721111798062236,1.1118470646130252,14,0.0160178259486107,2897.333446902884,50.518,0.3165372628054865,3.7508305305795617,0.9292368694535624,6,0.002179983,460.342663058157,254.49266666666676,0.1474048191057497,14.957823896664468,0.000637379,510.5827789516084,0.725342333,2717.874134261496,0.981906479,11.953792477745791,510.0416029370468,0.046236444,0.5875266610655382,0.077335878,CC(C)(C)CNCCCNCC(C)(C)C,11.87762855,888.5934320970003,5.468215710969887,0.2623271917959639,118.5275855436916,0.054984122,0,214.397,609.6396608
+0.6293640377549599,0.0,3.783,0.4263882708649334,0.0,8,0.0,506.23144676296647,17.774,0.0,2.1659952524834187,0.987906423,1,0.004576795,215.85115124271488,161.54400000000004,0.0,0.0,0.0,339.42680017635206,0.0,500.1092978485311,0.904540238,6.8851430733137295,0.0,0.0,0.221135471923734,0.0,CC(C)(C)C[N+](C)(C)C,6.850549031235567,462.8338871340299,4.103704301605759,0.0,0.0,0.0,1,130.255,0.0
+0.8089161799596228,6.280369834735102e-16,1.38,0.962816947707136,0.0,4,0.0,113.78478873920892,6.855,0.0,1.5088932393176593,0.9641096525609538,0,0.008800321,109.55392298938644,90.85200000000005,0.0,0.0,0.0,253.66531202121143,0.0,109.70101313808024,0.2701546320312014,4.338697174267871,0.0,0.0,0.000623882,0.0,CC(C)(C)N,4.338695156,206.1417522815285,3.515194847300409,0.052,0.0,0.0,0,73.139,0.0
+0.1790342500506077,0.7481307342095022,16.867555555555555,0.111702774228576,0.7790489791536811,14,0.004729151,3547.4977823812224,50.26755555555556,0.2383757693646353,4.133649510873582,0.96193639920968,6,0.002696292,379.7285918015376,254.29955555555568,0.090662045,4.442999285478158,0.0007196,529.2912340599273,0.6276507622925233,3423.967058037335,0.9929584632705172,13.147203661703465,425.9820759537108,0.023254833,0.7080584958045456,0.039161404,CC(C)(C)NCCCCCNC(C)(C)C,13.116863447214335,888.5934320970001,5.0023952863178005,0.24230335,87.89542708681857,0.0276594486729785,0,214.397,503.8416100938055
+0.8515580191443428,0.0,2.359,0.7067508148293745,0.0,7,0.0,307.4981351186339,6.49,0.0,1.8922306518052592,0.999988435059848,0,0.00460136,217.32455755360763,144.69600000000003,0.0,0.0,0.0,314.0723919261674,0.0,307.4945789211044,0.7074625684359669,5.645545352753798,0.0,0.0,0.046948709,0.0,CC(C)(C)[N+](C)(C)C,5.115013905418693,382.5208481999575,4.296275906815136,0.0,0.0,0.0,1,116.228,0.0
+0.651238433,0.0,3.523,0.7273767292149242,0.0,13,0.0,1077.2510501550255,28.283,0.0,2.4663880855863107,0.7273860427866379,0,0.000928301,783.5673454051049,253.3040000000001,0.0,0.0,0.0,413.9001050113859,0.0,783.5773784600141,0.6862383651447933,7.423999684806028,0.0,0.0,0.049334638,0.0,CC(C)(C)[P+](C)(C(C)(C)C)C(C)(C)C,7.379777109233917,785.9697588913402,6.778469592072991,0.0,0.0,0.0,1,217.357,0.0
+0.4168775815017098,0.008392269,17.1785,0.2546603984866575,0.012037239897606,29,2.612528875212128e-05,8386.502041053394,88.739,0.002166604,4.524520277970682,0.994713704344074,5,0.000465754,2135.7089282105107,527.9200000000001,5.577249610319579e-05,0.6796253244020249,6.3197864393652e-07,738.8497518,0.2210154288960586,8342.163213296008,0.9670305429086342,14.012332150282049,10.316601299547074,0.000781988,0.4360898562295792,9.920644244532097e-05,CC(C)(C)[P+](CCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C,13.274076655423134,1948.804005280097,7.362339296578987,0.2399999999999522,1.7952347659172574,0.000513585,2,460.7520000000004,5.954884935290465
+0.3248308432320807,0.1658298868754549,7.449799999999999,0.3152917795272558,0.3056304029484372,14,0.000566771,1352.0912892201768,39.303,0.005878318,2.766050925628812,0.849930761,0,0.001993776,426.2929949021949,212.98240000000004,0.002314787,2.120015641,4.7307463154306416e-06,432.40071635207295,0.1799874703896126,1149.1914079639123,0.9489930846024492,8.953960583374203,6.035422016064622,0.001191693,0.3315567630425581,0.001702325,CC(C)(C)c1cccc(C(C)(C)C)n1,8.742719742004407,802.5343455573937,6.021893715822335,0.126531577086514,0.392319876701088,0.001235705,0,191.318,6.7908229902861565
+0.3415301894804906,0.081623643,7.7425,0.2461276763910576,0.2073869111530263,13,0.000343499,1245.3760390261089,34.228500000000004,0.005509549,2.7358308556555797,0.9331638416399526,0,0.003044446,306.5142057378117,201.57400000000004,0.002260903,1.4353612689754325,5.614401362882658e-06,419.6399149604722,0.1172691227778752,1162.143443508971,0.9692364129600668,8.993671030837163,5.408820084988509,0.001419609,0.4399874988457508,0.00135082,CC(C)(C)n1cc[n+](C(C)(C)C)c1,8.812857076550973,766.3695085189138,4.591986104503876,0.1447065997112807,0.3489979922518131,0.000659353,1,181.303,5.864477639
+0.699352756,0.3371584947030108,2.0615,0.563886629,0.4889993496310361,5,0.008052318,200.56164858024533,12.843333333333334,0.005776663,1.7028077910508597,0.9851907935037876,1,0.00871339,113.07428980191972,103.28466666666668,0.00599037,1.3080771137908151,5.965424147493353e-05,271.9350407516349,0.1504151196018291,197.58457742798933,0.8257325152542557,5.297938533472204,1.9934809903309303,0.086770607,0.1133927350387432,0.0115257685003925,CC(C)(N)CN,5.081279759698202,273.43298574516496,3.979273044271128,0.1930377050100729,1.435478850976459,0.00795232,0,88.15400000000001,1.9195137130411613
+0.4405634280049496,0.1595304069157715,5.154,0.5340985381325216,0.3775855239233118,19,0.0217750751406241,1563.8361896322167,61.65033333333333,0.0176496890201491,2.7395259600690447,0.7162312360234476,1,0.000860813,834.1805355,257.6853333333334,0.016585527,3.485353298845943,5.36220962127656e-05,455.8114213909608,0.1723785150924716,1120.5795512528096,0.8444823728301684,8.448517525929384,31.834762940663687,0.0269981411558697,0.132404834721851,0.033378431,CC(C)C12C=CC(C)(CC1)C1C[N+](C)(C)CC12,8.235499687855368,1289.93729601145,7.207118881595803,0.185366903434476,34.45699101158204,0.01658917,1,234.407,47.99391989
+0.2479078304459585,0.972976867,10.502950000000002,0.2729933373196291,1.0349299265614114,14,0.028818895,2554.022676064284,53.20099999999998,0.183823856,3.5327389399351423,0.8397369975515249,8,0.001375454,671.6945993892068,258.1392,0.1401630183862268,9.585255311752338,0.000530583,512.2954994,0.8572581907192637,2165.4544133004324,0.9570024946584904,11.392244944920233,284.9463567328756,0.032419607,0.4142470186871256,0.093756782,CC(C)CCC[N+](C)(C)CCCN(C)C,11.22999782589878,1044.411566272512,6.642581463074185,0.2455413610779246,164.21298193947152,0.078310141,1,215.405,429.6761608000645
+0.4018585297852803,0.4468174246190841,3.0835294117647054,0.3070889145096992,0.5426619255640014,5,0.0300955118094432,294.6584944544547,14.68647058823529,0.070555581,1.909924279804911,0.8637715536912335,2,0.0099634,87.98193453112745,107.65882352941178,0.098457468,3.801424686201399,0.001168462,284.6166690939275,0.1573883156144426,254.1575558598542,0.9478747096518174,6.030453661,32.35996568799361,0.1067055107648537,0.3563034455880628,0.079524798,CC(C)CCN,5.883577622699687,308.9057278141612,4.058157932,0.1670661141739695,11.729311338557006,0.0333622237991859,0,87.166,26.674755507140787
+0.3653065457349205,0.4130689323504718,6.608153846153845,0.2309140464590928,0.4996317036247819,9,0.009636378,917.8423484882964,29.87207692307692,0.084239617,2.645104239276431,0.9591631383551004,3,0.004614517,209.0910752977531,174.8221538461539,0.061946059,5.0652726515215445,0.000339944,384.4354531,0.1052776866095823,879.9549952797287,0.9721656955697688,8.510325936190915,75.63826073927218,0.061027148,0.4719873018254649,0.038466917,CC(C)CCNC(C)(C)C,8.311584507950744,588.1735813064968,4.156159243226244,0.1261073084893882,17.12425346305785,0.0144415484362957,0,143.27399999999997,69.11574804115584
+0.2967466900456512,0.4673407661668502,6.695049999999999,0.1972360826956364,0.539669412,8,0.009254987,828.6971292422793,25.6535,0.097977771,2.61367221747882,0.9405169517817032,4,0.005934835,160.37492444961748,158.15020000000004,0.073123594,5.07759808,0.000663178,369.2716620984616,0.2117340101183703,779.2549248880068,0.979431284,8.509181197170419,76.32944803683404,0.070399136,0.5301528905517786,0.041552781,CC(C)CCNC(C)C,8.337996085255847,530.4435999259696,4.077600415,0.1499705304384847,18.11867492694683,0.0290510673938605,0,129.247,75.03730636835786
+0.3755144909496399,0.333718889,6.309368421052632,0.2506444731832069,0.323388697,11,0.0101665401634626,996.4571525808686,34.81663157894735,0.062124146,2.641646096,0.9409444008043965,3,0.003849122,247.80740265163237,184.43452631578955,0.06351461,3.7387995499025406,0.00049389,390.5687619842109,0.3158648420755962,938.2588802376212,0.96725218127785,8.655120633063264,56.07009921337813,0.04070065,0.4372893413269678,0.038693764,CC(C)CC[N+]1(C)CCCC1,8.501094122662023,736.4689281222697,4.619694244119086,0.1727362968656185,26.519229010785896,0.029034384387883,1,156.29299999999995,69.50134658
+0.482408137046536,0.4091585147384489,2.02025,0.4274876871761279,0.3802669121706078,4,0.035099532,177.43795295137113,10.11,0.031616563,1.6347121351982774,0.7841685608765787,1,0.0105477524575461,74.78309156942845,90.83400000000005,0.07180921,1.3216257379423666,0.000675553,257.1679797943391,0.1503351678486611,138.8215005754566,0.9003241728674958,4.927504148635193,14.50422518758554,0.095856526,0.2144328607959281,0.073747433,CC(C)CN,4.858864145415538,233.6906273031632,4.0356011621796775,0.1512481404844377,6.870215520698167,0.0224265756921659,0,73.139,7.502596277626786
+0.4299262628123493,0.3202948694051163,4.8691,0.5701688942062179,0.3300556514894144,12,0.0319792678245168,1315.5173060271857,37.9735,0.0240398731991668,2.822352046441558,0.6749466905451447,6,0.00090963,749.6678189224197,225.41680000000005,0.0156992511339867,3.622595968170443,0.000122057,447.3115963,0.370688041502936,887.983038,0.8196114768288071,8.650551586033853,28.050785050425983,0.0183412584811706,0.1238509975414395,0.046062844,CC(C)CN(CC(C)C)CC(C)C,8.378560339,739.8675772227607,7.452051573137884,0.243453814921848,57.841091621162185,0.037643032,0,185.355,54.52153322315701
+0.259445192194751,0.5482759670372866,16.960949999999997,0.2547671333546147,0.7378945304697554,22,0.007492532,6290.356370123057,87.775,0.2362000808217314,4.531196936737,0.8868719196380536,14,0.000561894,1587.0432973027769,388.8684000000001,0.042504087,27.733271506515013,4.878014319995998e-05,699.2032863427312,0.7006843308184582,5570.914226707514,0.9665780814017908,14.167539053289014,733.6912287082841,0.078039281,0.4252341996331746,0.027647464285588,CC(C)CN(CCCCCN(CC(C)C)CC(C)C)CC(C)C,13.724118225617,1526.807519136733,8.150663695665878,0.2468291716957306,119.12236445689572,0.044248565,0,326.61300000000006,621.8797513576424
+0.3325103672706209,0.2853185782842866,7.138,0.2013615072964655,0.3502546462213119,9,0.003707307,974.3995962,29.79042857142857,0.055207417,2.7113453028591006,0.9626465500584608,3,0.004938319,195.28129281101468,174.84228571428577,0.033395009,5.422675068357699,0.000194382,388.2811039851078,0.1934175387867154,937.7195309061516,0.97933333,8.886999981853116,50.74623086508262,0.032369916,0.5214803162553444,0.0186018368087215,CC(C)CNCC(C)(C)C,8.780217992,588.1735813064964,4.016580614645773,0.1022458022690042,8.961596595625245,0.009581058,0,143.27399999999997,43.90739847796941
+0.2054140299742936,1.0940363734086822,13.0054375,0.1994595441030442,1.129096625270864,14,0.029909107383798,2883.197941043721,53.13362499999998,0.1981911667425355,3.738517787545893,0.8869194850223231,8,0.001904645,544.9327626135453,254.58700000000007,0.1531091641391242,6.294574544232377,0.000879605,525.036136,1.1835076862743403,2581.758091729052,0.9744739040027972,12.450899174478677,322.24164897017647,0.038014271,0.5428857670789768,0.098599929,CC(C)CNCC(C)(C)CNCC(C)C,12.30427080780634,932.6716321316156,6.261168672303514,0.2522201419395405,190.71229932826895,0.085540878,0,214.397,492.56993074163455
+0.2768455158160424,0.5216068519268698,6.879333333333332,0.1884065721638862,0.655686261,8,0.007804389,843.3065521091544,24.06983333333333,0.08546425,2.6305140350018474,0.9393021652556368,4,0.00607717,156.17654036880091,158.17600000000002,0.067919853,5.0824480704668265,0.00059193,370.3623036810565,0.2104679868506193,791.0811225737501,0.9813316776831208,8.58589235,73.53108389127277,0.071022747,0.5460764425121348,0.037817899,CC(C)CNCC(C)C,8.428121483217359,480.4435999259696,3.981811540852638,0.1385255692402409,17.430345618857373,0.02743731265553,0,129.247,60.96060043969752
+0.1090604048267197,1.0509787247396796,25.9324,0.076444521,1.070296468939996,16,0.003235259,6167.848561175049,60.38499999999999,0.2755467902301798,5.088613321,0.9668462224003744,12,0.002450557,451.7643233528677,288.208,0.087074565,5.368149910036119,0.000871091,609.1223794439117,0.9415858413192298,5973.249171403041,0.9964434239418576,16.60182968305435,709.1999848089553,0.029209909,0.7925475497020562,0.035302566,CC(C)CNCCCCCCCNCC(C)C,16.52058189492904,1119.9902970250616,5.354521831318453,0.2348378163754731,167.78346167985808,0.0257283028147872,0,242.451,781.1316693700055
+0.1458633831256436,0.7763525302407179,16.089199999999998,0.09553504,0.832974536,12,0.003132262,2845.0238764002643,42.306,0.1759843940183465,3.954387757828215,0.9581200276480338,8,0.003923976,263.44528780300726,221.05700000000007,0.076606339,4.313632824,0.001185946,493.12061717935103,0.6908245603673215,2730.832121972704,0.9949210854290824,12.791219380117315,271.26634260700445,0.0341301756842925,0.744526938,0.031548041,CC(C)CNCCCNCC(C)C,12.66064972687487,772.2956062493341,4.748023091758076,0.1660957555147003,65.40671704887167,0.0245873407116821,0,186.343,315.7232342272997
+0.342572952105884,0.4461805048524148,8.827933333333334,0.2466082774572478,0.4675501697188191,17,0.0143675987243226,2007.5565792233824,57.58233333333333,0.079600806,3.118894812818197,0.934253591,2,0.001941201,487.4892086531284,256.6325333333334,0.076179661,3.7076636273310624,0.000208494,468.1954741186381,0.2967734698867658,1873.735728729397,0.9676711326339764,10.57653861004423,153.80562410803014,0.074900362,0.4454987596545929,0.0508970398288823,CC(C)C[N+]1(C)CC2CCCCCCC2C1,10.497331950289148,1168.0572483017206,5.393141260430521,0.285820891857506,59.92168635466374,0.0266107666903668,1,224.41199999999992,129.57376829450146
+0.4680912454405944,0.3804811331662742,4.480666666666666,0.3589301457329577,0.3994352970659713,10,0.02408359,665.6292616355548,31.219,0.042664536,2.300327286000396,0.9067817783561686,2,0.003887082,236.6992140826029,167.60866666666672,0.070579286,2.058850672356887,0.000521241,356.8101363425989,0.3549617435694892,603.7921250812122,0.9311000896471704,7.468481486206184,38.42886379920185,0.063641521,0.2875221435154051,0.0603469490206007,CC(C)C[N+]1(C)CCCC1,7.3052289070159375,648.5363774,4.687209106670871,0.1519809929636672,26.62459438086,0.036130256,1,142.26599999999996,45.32217231
+0.4329670319760518,0.4938294145287286,5.5715,0.4440024127473816,0.6659898574817731,13,0.044764355,1074.405332673842,44.106,0.0327675637843005,2.5771126042993453,0.7980800333971609,4,0.001763432,476.80393655799446,201.65500000000003,0.064999675,5.0482891975381285,0.000500118,405.2836202556604,0.9147628674823818,857.4312141477002,0.8910650297817366,8.521458229410987,29.156084934153743,0.049591039,0.2058041859000502,0.082831894,CC(C)C[N+]1(CC(C)C)C=CN=C1,8.316734833183085,800.3566084983222,5.670131271958385,0.3135968749844301,88.67301733656195,0.08607496,1,181.303,95.19179322
+0.2755706230641427,0.7626415928448881,9.203833333333332,0.2136969472449126,0.7553167410927701,13,0.0124147495578183,1481.4373286249015,38.8135,0.1097816324183539,2.95266400829695,0.92561781408414,4,0.003060076,310.50564689463107,201.64066666666668,0.088661031,8.019674568118026,0.00053764,429.6648417044887,0.2775294580906117,1373.7077566731432,0.9754841726680746,9.951987077171893,126.04092358287583,0.056280524,0.5003541499423227,0.05108931,CC(C)Cn1cc[n+](CC(C)C)c1,9.862926599182446,821.4672586,4.891616947583471,0.1088342266425834,46.85479534757611,0.030505825,1,181.303,149.42227038202356
+0.4252024065496402,3.714118242870157e-05,1.5739999999999998,0.5616112587648507,0.10661476976622,3,0.001284613,107.7437360113744,6.0,0.002500894,1.4004349181316291,0.5904981143064432,0,0.00976037,60.508188373224286,74.09800000000003,0.006032519,1.5237173254913898,0.000232678,234.0049845119188,0.007896807,63.61184713786956,0.8273980674326713,4.320742893,1.0075379527478248,0.0554433539625425,0.1559081193969967,0.001892566,CC(C)N,4.214165259792529,162.27928556874397,3.563265930999612,0.1479864858694851,0.361932518024151,0.0105463076098166,0,59.112,0.5413493218170657
+0.681408646,0.2668451911443641,2.8335,0.7301130128533406,0.2551382318204886,9,0.078568584,564.8781368557771,26.087,0.0119072531312511,2.213918063162832,0.762636468,3,0.001858783,410.12935795159154,174.91400000000004,0.023585635,0.7071504299523497,1.6444227649152683e-05,365.42017540429447,0.2924276631993594,429.52901057755474,0.6748980013353835,6.378136524,31.607066049881382,0.1023897138784753,0.046513038,0.072626812,CC(C)N(C(C)C)C(C)C,6.126706843110705,502.3600437783714,6.029557449524711,0.2227375136792083,17.94856801442745,0.040106747,0,143.27399999999997,1.4492769247225397
+0.2796146595410121,0.340700552687768,15.493150000000004,0.1875723943976113,0.3239701053174879,18,0.006326468,4343.332482095102,66.34475,0.220450069811415,4.142297929475069,0.9584696177175116,10,0.001201024,799.7084427231374,321.5840000000001,0.056965851,12.950604667809555,6.53253814494422e-05,597.0605852331439,0.3806299152396308,4166.242777554449,0.9817499744731476,12.503289219417356,499.1737319418719,0.0467619355414199,0.54803348,0.0307174264561807,CC(C)N(CCCCCN(C(C)C)C(C)C)C(C)C,12.155952207768346,1178.5441174279724,6.063836701904014,0.2899268873354118,34.21800901454831,0.023970009887232,0,270.50499999999994,516.6872998417319
+0.4302834470748318,0.0,6.067,0.3457946967539502,0.0,15,0.0,1184.9983991776169,45.303,0.0,2.6081086727731124,0.9198506409228778,1,0.002244818,409.7661620975404,219.0240000000001,0.0,0.0,0.0,410.7326421131001,0.0,1090.0215369761152,0.9383101980138784,8.927369844472674,0.0,0.0,0.2976530608917326,0.0,CC(C)N1CC2CC(C1)C[N+](C)(C)C2,8.918790393221606,936.0313322326072,5.262188481746212,0.0,0.0,0.0,1,197.346,0.0
+0.3727447637648344,0.2508781220779276,3.734666666666667,0.3378273087146495,0.3779936573856519,6,0.0104133144903715,376.7715433156956,14.317666666666666,0.033361384,2.018210396317025,0.8523118602408596,2,0.00675772,126.93916829478958,124.58133333333336,0.0357019952968215,3.4155555880831647,0.000894768,311.0722748,0.1576782042607443,320.8677723770721,0.9407188109941512,6.464977148028393,14.819718100568492,0.090949742,0.3079646093460333,0.0285024737468876,CC(C)NC(C)C,6.248745145204773,328.2166347255134,4.136971611613216,0.067986927,7.172133301720949,0.076752113,0,101.193,28.02199340107637
+0.1390516665080114,0.7340946915225846,16.56605,0.088838197,0.7649050345785314,12,0.004349823,2973.2169990535567,42.6305,0.1768368311787208,4.038103230626432,0.9605771604955424,8,0.004088338,254.386898278386,220.97640000000007,0.0837783,3.323325151773825,0.001193188,495.2545380018952,0.5466864453711074,2861.1718766319705,0.9953829976941588,13.137125997697456,276.6715402948258,0.041998115,0.7617387695539424,0.0360768858014361,CC(C)NCCCCCNC(C)C,13.068627052712008,772.2956062493341,4.806312973959964,0.1608671501581363,71.67487385105056,0.0267318514249682,0,186.343,319.28166066121327
+0.2752382756734545,0.5314978836090984,6.020999999999999,0.1769757429936299,0.5671873263561429,7,0.0112916711371909,691.4886596015452,21.3735,0.123689329061264,2.4977768647981637,0.9306661820863236,4,0.008194438,117.87155829875842,136.8548,0.1055539601372031,4.088981028215251,0.001639124,342.99874790294297,0.1594873119627281,644.2132138544764,0.9825574921175791,8.167679476247773,81.31284848,0.081128027,0.5716370030911604,0.05597195,CC(C)NCCCN,8.012510496728641,432.4644385177427,4.174467230257294,0.3043605756335732,22.148349190801536,0.038674092,0,116.208,84.67929353
+0.1852019925466064,0.6207881453152099,11.35795,0.1201019463945726,0.6067498786209985,10,0.007385452,1692.0813556695673,33.61624999999999,0.1801127083559244,3.3203727422479146,0.9503013662555492,6,0.005191159,194.53391315546625,187.34120000000004,0.099465201,6.036075755167132,0.001283315,432.41631759545055,0.488875834,1613.887631984962,0.991630768,10.924402088679091,189.23958849857183,0.048640116,0.690579564,0.046791006,CC(C)NCCCNC(C)C,10.858706215326857,606.6159567715421,4.490522018917702,0.2681644271710862,47.549324188092456,0.046602622,0,158.289,228.93682199437512
+0.2917259121880002,0.4799567373763474,4.568,0.2115253480064889,0.5856516377590616,6,0.010402378,468.1970971972772,17.775600000000004,0.085221671,2.195057649983739,0.8990929096324729,3,0.009455887,96.92500968768788,120.21880000000002,0.084155243,3.475153408248316,0.001427679,312.7589282683467,0.083523624,421.0350661641664,0.9761921421295054,7.047129989417471,45.6914275264056,0.067568435,0.5022653301177172,0.046879839,CC(C)NCCN,6.8217371878054704,352.5411065903034,4.214931504173961,0.1476921121793567,12.63958948445846,0.037261653,0,102.181,45.25481129217927
+0.2712078165929486,0.4462310391950143,6.8291,0.1829220899149182,0.467206032,8,0.008915869,838.3040841469112,26.1535,0.1094815583012194,2.6084015756530485,0.9388309276297264,4,0.006344726,149.90289547738038,154.07640000000006,0.076892153,5.1823185878301326,0.000731726,364.8395094407013,0.2202777095196391,787.0901183058179,0.982186042600086,8.534299631203428,83.65077573752593,0.070145013,0.5569080152940045,0.0420784271209239,CC(C)NCCN(C)C,8.406440127990361,491.78912812997214,4.008322749558803,0.1522834199773553,17.502383702618612,0.0243878177474112,0,130.235,81.88311534146253
+0.2549092289285046,0.5709555918398586,7.667375,0.190045716,0.5489229873345655,9,0.009755865,1055.7161933055816,28.124625,0.1626447596670856,2.7754028840164717,0.9290267481971268,5,0.004956113,193.34472871355263,170.72900000000004,0.099774095,7.759139431997624,0.000925646,389.03516914865367,0.3536577125964988,981.0318108705542,0.9803703085192276,9.182854140851132,151.73284868552057,0.079432537,0.5450874056870236,0.0515897950920785,CC(C)NCCNC(C)C,9.050761193638412,524.2569061868552,4.380965026727749,0.106841003364814,32.28323696383037,0.033417342,0,144.262,146.99280207439276
+0.6315796300242585,0.0,2.338,0.5961471173961997,0.0,6,0.0,279.0553986193098,15.651,0.0,1.820092913002112,0.8303614516958466,1,0.004991411,166.3580715,128.23200000000003,0.0,0.0,0.0,295.7937978,0.0,231.71684590109325,0.8028752172163504,5.592887662916179,0.0,0.0,0.083808796,0.0,CC(C)[N+](C)(C)C,5.095812535249254,375.8988384594578,4.333425870352944,0.0,0.0,0.0,1,102.20099999999998,0.0
+0.6643386907193576,0.2694385438145145,3.0536666666666665,0.5792665881002054,0.2839471032897068,8,0.033532113,454.90907095869926,23.195666666666668,0.015304808063851,2.0770647813522976,0.8932392857751642,2,0.00341026,262.74086480933124,161.20000000000005,0.0293813836383869,1.5370615248263484,0.000202859,335.4498891,0.3332570978240133,406.3028339287659,0.8129604210012152,6.5665968800011205,16.13245091447143,0.042145945,0.096700945,0.049205398,CC(C)[N+](C)(C)C(C)C,6.360916102651331,506.9120871686453,4.854073319970172,0.087878704,14.008552219835638,0.0128541194195088,1,130.255,14.505682828521197
+0.5918179248369574,0.205180528,3.1605,0.6321704612299645,0.3377363637544436,11,0.006545188,599.9364948,36.554,0.001433707,2.1508262941981258,0.7324523721119136,2,0.001933241,379.1530165201014,168.40200000000004,0.0119774873923786,1.7669350672319193,0.000143105,350.8497497210185,0.1463827666463938,438.78734031778345,0.7747601916700707,6.731607823614223,13.60631216770209,0.069677146,0.079462714,0.008019592,CC(C)[N+]1(C(C)C)C=CN=C1,6.430119409736992,634.1005996687406,5.871917908140835,0.1661204382368408,3.793474495540986,0.04693456,1,153.24899999999997,18.21443339062562
+0.1479636131981117,0.7865771784129023,25.97833333333333,0.081335945,0.7733367285393611,24,0.001153069,8238.243127,86.88588889,0.1606346268770697,5.1155175480785084,0.9838667290550016,6,0.001493962,662.9882041,373.03466666666674,0.031155568,4.823284476113474,0.000118317,646.0807824058368,0.2017001957617726,8103.966168847654,0.9966020875686789,16.71905343799104,565.4699574,0.0250735691988299,0.7783986940066072,0.0129388353810311,CC(C)[N+]1(C)CCC(CCCC2CC[N+](C)(C(C)C)CC2)CC1,16.624190065963614,1700.8684187070892,5.385463538476908,0.1636907653677013,56.16840998077893,0.005067019,2,324.5970000000001,537.9539366895135
+0.5440469956735067,0.2656011591863054,4.54975,0.440634632,0.3058345051233123,12,0.0182709831757682,838.4064291263726,39.52,0.0290305671520152,2.398684049557174,0.8992211609186141,1,0.002448719,368.18752227378354,200.23200000000008,0.0345457472348614,2.3943062113434763,0.000156413,383.6557751031699,0.3684293731740781,753.6284472495605,0.8967077940149388,7.830899084667027,34.591186485309144,0.0513814031040298,0.1976420434713665,0.037715047,CC(C)[N+]1(C)CCCC(C)(C)C1,7.746602480379356,830.9447774156636,5.1452698828399335,0.1127120224288395,18.05973022569877,0.0334825327472753,1,170.31999999999996,35.652400391323376
+0.5777811507056189,0.1501117571647423,3.2388,0.4733030150431345,0.2533712208540605,9,0.0307100858178358,447.78147184830857,25.729000000000003,0.023436695,2.031597281794299,0.8945902589768024,1,0.004267786,210.64947384958583,150.90720000000002,0.046728976313843,1.5886966197413193,0.00032464,327.3552191350004,0.1902838107793827,400.2940273739855,0.878499743,6.496374353,22.59320422462327,0.0621612536856743,0.1712091541846028,0.05726559,CC(C)[N+]1(C)CCCC1,6.171096682483203,562.3218377531258,4.507290564016773,0.075488807,15.19986950551482,0.0311069738379125,1,128.239,19.34732556377141
+0.8842831237751134,0.020633023,3.3464,0.8692570543340296,0.3871345690167919,12,0.085594974,857.5082774166855,32.053,0.000576487,2.438361150665952,0.9514550227544364,4,0.001279103,744.8572660033993,236.86880000000005,0.004141102,2.0757342670295125,7.021245749794e-05,414.6884742389768,0.2109616781878195,815.4743621322403,0.4851895979113368,7.255371760176392,16.82355444333037,0.040404632,0.00800393,0.0407029245782169,CC(C)[P+](C(C)C)(C(C)C)C(C)C,6.613723231085831,722.9689155,6.305155646062135,0.2839087177245583,24.28915217295322,0.033750961,1,203.33,21.054341025729897
+0.6894998308892017,0.2489479969257584,3.4165,0.7020367627590469,0.2366438110740767,10,0.077179103,741.1666899347565,29.299,0.0136997075286502,2.300584060879252,0.8081468767961126,3,0.001566155,517.8829732237841,203.41680000000005,0.022148718,1.605118778219239,0.000171347,386.0689972934732,0.3905061265530281,596.3781497829185,0.7045616918480886,7.112584811362652,43.01888487920391,0.1031324462065021,0.0500985923172985,0.069141827,CC(C)[P+](C)(C(C)C)C(C)C,6.716214788761064,624.4603733086503,6.02427969,0.1709624520179814,29.55543665436945,0.069823571,1,175.27599999999998,27.96521324347097
+0.2645598412693081,0.0,9.556,0.4244296675735216,0.0,31,0.0,5351.095609188706,95.107,0.0,3.8340023149672096,0.7160878072551171,6,0.000315296,2271.1637305620934,411.9680000000001,0.0,0.0,0.0,661.4223444563714,0.0,3831.854321196425,0.9054609087549996,11.948422397538517,0.0,0.0,0.2169235574498244,0.0,CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1,11.813593459519565,2051.8518231907874,9.636385531651236,0.0,0.0,0.0,-1,389.6070000000001,0.0
+0.3657034766050096,0.0,3.401,0.5092499514609827,0.0,10,0.0,590.6444534184091,29.219,0.0,2.1520033380936288,0.6739706225477355,1,0.002240701,300.78565923402346,151.17600000000004,0.0,0.0,0.0,342.6237540428861,0.0,398.0770099747721,0.8606186652269325,6.579356723115112,0.0,0.0,0.1570407752831121,0.0,CC(C)c1n(C)cc[n+]1C,6.018096277990082,602.0224001490017,5.429548843033691,0.0,0.0,0.0,1,139.222,0.0
+0.3733732045646916,0.2941535557143426,7.023333333333333,0.2487055711672084,0.3039077297979649,11,0.0119035763536399,897.8267442414177,26.72066666666667,0.044936929,2.549505831536552,0.9729349558690772,2,0.004477534,221.2012529908892,168.09600000000003,0.072928785,0.8086092387483288,0.000606401,388.67067600528526,0.064503885,873.8217881002748,0.967449127406132,8.478562695350783,46.91360927614523,0.06388668,0.4460680974459135,0.045233059,CC(C)n1cc[n+](C(C)C)c1,8.072685064686395,653.6287717717777,4.366864512383696,0.2291782421318912,28.886114243625453,0.019493408568133,1,153.24899999999997,53.26099896546475
+0.07768518,0.9249062913290974,45.1447,0.048614147,0.905963694488116,27,0.000866227,16632.497433234577,103.15425,0.2749907027189373,6.8373731299032325,0.9822597492535998,13,0.001351049,787.0078731566977,392.1488000000001,0.044744275,5.273698561274833,0.000393624,783.0018658027683,0.7733135142108414,16349.95820418481,0.998678555885428,21.735828443442404,1385.8512529201223,0.0144454413995948,0.8625906206135397,0.016645011,CC(C)n1cc[n+](CCCCCCCCCCn2cc[n+](C(C)C)c2)c1,21.649632138054745,1986.8063637755236,5.9077102526928496,0.2439331055843012,213.083512597436,0.0121655293959111,2,360.5900000000002,1516.034377226706
+0.092361112,0.7396728199534199,39.15554999999999,0.0481309237788522,0.7122509395328839,25,0.000980064,12895.435690862269,95.1035,0.2542323506087248,6.278887409584614,0.9895282174066342,11,0.001721002,603.3608011976256,358.62160000000006,0.043086106,5.5630327373830575,0.000355987,727.0680595,0.556824803,12764.27241191936,0.9987048852446438,20.15732591814753,1088.0976250641231,0.0230632853246426,0.8642373767325914,0.016462255,CC(C)n1cc[n+](CCCCCCCCn2cc[n+](C(C)C)c2)c1,20.039637180445347,1793.4885542885083,5.345474264764693,0.1858704925478999,141.26175257133988,0.006268892,2,332.536,1119.6536194546147
+0.1089118867369818,0.5689809874551948,31.5442,0.062879212,0.5483489520399457,23,0.001361962,9271.195013,83.366,0.2270727544080936,5.574731559602174,0.9825830454616368,9,0.001802946,570.1124398432502,325.05280000000005,0.048144493,4.035825559945046,0.000369401,669.4236844750066,0.5027803291218934,9115.251040103392,0.997843517,18.216040642052665,787.8196626113141,0.017418994,0.8253267424348648,0.018779403,CC(C)n1cc[n+](CCCCCCn2cc[n+](C(C)C)c2)c1,18.133075402408423,1603.0724296449764,5.409661814272753,0.244496544,126.40497111424712,0.0127955151023116,2,304.482,842.2039491716952
+0.2519853640228485,0.8376088621427711,14.002400000000002,0.1679829123329457,0.8646271171739913,21,0.007244344,4191.854105984271,74.43366666666665,0.1331479574779113,3.960443833218803,0.950177984,5,0.001408075,692.6907313250479,322.91893333333337,0.076599582,5.841090054921283,0.000233727,559.6656896086893,0.4140887372606275,3988.0643637738585,0.9850023854083856,12.743460645708709,319.45830015916164,0.038802864,0.5864600566901569,0.038724171,CC(CCC(C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,12.556357165583742,1450.897645109318,5.917078329824163,0.2090612244189594,108.59962238481472,0.0301048253899068,2,282.516,378.72874880655166
+0.3391824608849328,0.0,2.228,0.3429942975839953,0.0,4,0.0,188.0330725388065,9.61,0.0,1.6295295924206858,0.7506200242248845,1,0.011638553,64.49427163800837,86.45600000000002,0.0,0.0,0.0,250.81573734173503,0.0,141.14138946415838,0.9393374855848464,4.786378110847493,0.0,0.0,0.3011509614107643,0.0,CC(N)CN,4.738276500847725,221.1976155133793,3.888222398540848,0.0,0.0,0.0,0,74.127,0.0
+0.2643145416550629,0.7415901344955919,6.886249999999999,0.1745792970396372,0.8249305097902723,8,0.0179853846504263,905.2339940780552,26.529,0.1664651246990394,2.692487280234048,0.9397452848754329,5,0.00651721,150.46740712400862,149.39500000000004,0.1161894859086916,7.316055714892143,0.001371692,360.6341480114611,0.3343395854410568,854.1702079751109,0.9821194653450844,8.719244336554851,120.93929606948927,0.059431312,0.5797140850196217,0.068117184,CC(N)CNCCCN,8.592516897506822,497.21690552926594,4.081551332341591,0.3269724759058454,30.99401021,0.042541024,0,131.223,138.45666671215983
+0.4028515269921789,0.3290942442192976,1.9955,0.3354666526455304,0.2100344951232493,4,0.002293942,186.5170098480802,11.61,0.0141687332768051,1.6147003999727674,0.7645961759243685,1,0.0122241284447747,62.54917696837364,82.90400000000002,0.007516496,1.5494027871258709,0.000124119,245.7737391957122,0.2302806401855064,142.63138909067652,0.9420272650133392,4.911831484122978,3.269350289037945,0.0164441738555266,0.3090162507969149,0.006441643,CC(N)CO,4.784158871048291,200.72397260937632,3.576871619750254,0.2079999999999984,0.1047179594961846,0.006483434,0,75.111,3.7090034043321225
+0.3131424834726954,0.04341029,4.526,0.2835634394002211,0.055700052,9,0.002478745,520.7786122187314,27.195666666666668,0.006075848,2.157613944446352,0.8838621213618746,1,0.005988333,147.5722386324563,129.28000000000003,0.0112560787838293,0.8442031055662923,0.000162581,316.19609297155534,0.1529274986073019,459.9440352110107,0.9589128249457154,7.255722011171912,12.02135993276211,0.060035064,0.3785506468966501,0.008475011,CC(N)c1ccccc1,7.195364999115923,507.2002665199224,4.214814025943974,0.2455361480515742,1.1184472460971842,0.0296447215045333,0,121.18299999999996,5.390440354167323
+0.4550635223160491,0.7316405511328536,5.8773333333333335,0.3229685309298802,0.7400129384876151,11,0.0243461228284744,1121.7205222796738,39.95708333333333,0.1087267454006455,2.690940838036683,0.921052113302694,5,0.002662053,355.7163402058736,199.7740000000001,0.094570389,7.317898486619737,0.000513719,404.7189341182873,0.4732675504567555,1036.505450093363,0.9435368598838094,8.764932712269085,105.80722640567932,0.049368247,0.3380360519489145,0.069547023,CC(NCCN)C(C)(C)N(C)C,8.611458429183953,707.7871634,5.346865133326201,0.2831089307433941,50.95985164553632,0.064080736,0,173.30399999999997,147.18548968840398
+0.308936976859425,1.8563351784994764,10.1272,0.3027992631062671,2.029510501624828,15,0.040942374,2502.0319973734145,55.498000000000005,0.4192589682553955,3.429548382486403,0.8681880602638239,5,0.00149231,655.6287650127051,230.2776000000001,0.2170338119220385,16.568310141274686,0.000611191,490.0684695570629,0.5490023410230059,2197.633211613974,0.9420275158173148,10.915252169559135,752.2981926218308,0.1750533237960418,0.3926023972164443,0.1386379735646221,CC(O)=CC(C)=NCCN=C(C)C=C(C)O,10.597086754173915,852.3050701716395,6.266823742982609,0.814343809,181.34603767811984,0.06944755,0,224.304,769.4778773
+0.3259288956814383,0.5051577851117354,4.985047619,0.4594721518289097,0.5879448066580115,12,0.027656736717199,1319.7687605860488,43.93885714285714,0.070592337,2.7383428150496205,0.718318701,6,0.001207149,603.9360623,200.74400000000003,0.042028478,7.929088777517999,0.000179348,414.68016216883126,0.4648600036184469,946.7008532546622,0.8861638271106942,8.459176552053261,90.28714903135592,0.073910275,0.1908147980801739,0.053236436,CC(O)CN(CC(C)O)CC(C)O,8.26848418,620.6506546257855,6.795243564744474,0.8074132711791349,61.2945973,0.038264163,0,191.271,65.64637509427587
+0.2858857385806425,0.6465690573505587,6.15175,0.1898960296494193,0.7300353249875399,8,0.0112254169744752,817.3170016519305,25.529,0.1399063969985247,2.5493287431306118,0.9399182870281806,4,0.006463008,149.56103271491926,142.24400000000003,0.1028224478863908,6.512730539686664,0.001126896,346.4739505552978,0.3172262347007229,769.5732138200317,0.980207254702964,8.120924312,103.80214174024142,0.068074321,0.5466214095029234,0.054838178,CC(O)CNCC(C)O,8.023890211217058,406.225680448882,3.698884048,0.3528172331391961,24.05104855755893,0.026614919,0,133.19099999999997,109.99503985166707
+0.7148071530633257,0.0,3.234,0.6418893584030654,0.0,13,0.0,649.8644101107731,37.02,0.0,2.2021816980740785,0.870043217,0,0.002085729,417.14104925499066,190.84800000000004,0.0,0.0,0.0,367.0844205297674,0.0,565.4101217345851,0.7667972688846127,6.873831313757998,0.0,0.0,0.062501511,0.0,CC1(C)C2CCC[N+](C)(C)C1C2,6.864802934991705,839.2425933778658,5.306961888605633,0.0,0.0,0.0,1,168.30399999999997,0.0
+0.5580721529051456,0.2724499135282466,5.043666666666667,0.4385685844595799,0.5373875968304084,17,0.0165515815698879,1171.3098043836103,53.684666666666665,0.028288592,2.5676384525023432,0.9077671051155076,0,0.001777127,512.7094203985695,229.63466666666676,0.0315121666378153,2.5550410083767443,0.000141298,415.58156773709584,0.2438010324694875,1063.7708943633274,0.8979427807828916,8.373787753,31.486827075639653,0.0248344539053586,0.1999416076282621,0.0328999135643813,CC1(C)C2CCC[N+]3(CCCCC3)C1C2,8.05408089,1109.6592379395545,5.996608983269799,0.09805214,25.05392217,0.034106485,1,208.369,58.156466523804106
+0.5911965249897023,0.003705913,3.279,0.6438977641620061,0.045317275,11,0.000778548,677.4497223259849,32.720666666666666,0.000897384,2.249225585103836,0.6901160859958759,0,0.001582092,436.2080208652031,175.78133333333338,0.000507667,0.6126220959305086,7.603557871247529e-06,366.3473062975223,0.061780587,467.5176396896088,0.7651105853412427,6.72246802,0.9683514828026488,0.0115987157035524,0.082600709,0.000924862,CC1(C)CC(N)CC(C)(C)N1,6.646491045725019,611.3999701669795,5.806009265572829,0.1120634740770781,0.6957266054831202,0.00221717,0,156.27299999999997,1.2141311553528733
+0.5391433066665954,0.0,4.864,0.5123956151671025,0.0,16,0.0,1252.3304874274734,54.603,0.0,2.634380478659062,0.8193588310982469,1,0.001276879,641.6886504979176,241.85600000000005,0.0,0.0,0.0,434.7867482,0.0,1026.1080443272724,0.8587495173550471,8.247202387476616,0.0,0.0,0.1341219053514367,0.0,CC1(C)CC([N+](C)(C)C)C2CC1C2(C)C,7.429746927542194,1069.346510017516,6.980860821092459,0.0,0.0,0.0,1,210.385,0.0
+0.5182449479556429,0.0,4.025,0.5295452948770215,0.0,14,0.0,868.716731,41.351,0.0,2.3537445040435148,0.7960329794863379,0,0.001730413,460.0248574858936,206.42400000000004,0.0,0.0,0.0,386.5708771614973,0.0,691.5271677134187,0.8482816635255109,7.538491884322753,0.0,0.0,0.1234935108888737,0.0,CC1(C)CC2CC(C)(C1)C[N+]2(C)C,7.384240423157074,924.6649956231856,6.124119076,0.0,0.0,0.0,1,182.331,0.0
+0.4581669673304031,0.0,5.126,0.4320987166280088,0.0,17,0.0,1218.141162541559,50.603,0.0,2.5738504301098013,0.8342779802325194,0,0.001585003,526.3572330059583,229.51200000000009,0.0,0.0,0.0,418.20489889745977,0.0,1016.2683487232648,0.9018263131492824,8.758026318754704,0.0,0.0,0.1992514235892994,0.0,CC1(C)CC2CC(C)(C1)C[N+]21CCCC1,8.726945090243046,1108.1494629352271,6.197968240117089,0.0,0.0,0.0,1,208.369,0.0
+0.418616953508123,0.1680564461969842,5.8225,0.3953811567273932,0.2100033268822168,18,0.005354523,1460.8382306097828,59.6225,0.0156897248865777,2.7080824586405816,0.8375678764056258,0,0.001452582,577.4949949184611,245.55600000000004,0.0134189508396193,2.004386930126003,8.484168279895453e-05,437.5173840734575,0.022717089,1223.7520742309498,0.918417318083472,8.974154854686411,7.470308528113378,0.0105676418413404,0.2364368236380294,0.0124378385824052,CC1(C)CC2CC(C)(C1)C[N+]21CCCCC1,8.887914671859004,1198.789169593782,6.484885067920867,0.1400000000000005,15.216050880375064,0.0268930856344236,1,222.396,45.54333808381557
+0.5615409751179735,0.0,4.019,0.56335135,0.0,13,0.0,940.3452527173034,36.106,0.0,2.4423918913709795,0.7755366875493249,0,0.001463982,529.7447674551806,216.90400000000005,0.0,0.0,0.0,399.47985408029416,0.0,729.2722424451104,0.8262174390606788,7.500166354155088,0.0,0.0,0.1045878120647963,0.0,CC1(C)CCC(C)(C)C[N+](C)(C)C1,7.332804055818675,836.3637999718546,5.975881560455447,0.0,0.0,0.0,1,184.347,0.0
+0.6513946753806886,0.0,3.469,0.5079321632465216,0.0,10,0.0,532.8390764111467,22.464,0.0,2.1267407400895944,0.907329293,0,0.003352457,270.6461047437924,167.15200000000004,0.0,0.0,0.0,346.59833274148644,0.0,483.46050262859984,0.8613970730967855,6.802966995363127,0.0,0.0,0.1406488502669339,0.0,CC1(C)CCC[N+](C)(C)C1,6.795199387064587,599.0266024,4.064157982183674,0.0,0.0,0.0,1,142.26599999999996,0.0
+0.4750312042527875,0.3887387052473067,6.064666666666668,0.3343631267030182,0.4114384901788062,16,0.0277235001071837,1388.6590461470605,51.43299999999999,0.1018073402783013,2.764415302462482,0.9242387453771193,1,0.002055646,454.3883228948144,221.904,0.085574935,3.893151734215124,0.000210512,425.23617549523846,0.052940105,1284.2718525747675,0.9392959341773424,9.206078623516964,138.34495356155574,0.067756186,0.3215940449440943,0.071804283,CC1(C)CCC[N+](C)(c2ccccc2)C1,9.081500316408638,1061.330434000839,5.444670545986528,0.0569444173441753,46.76138635529561,0.00990776,1,204.3369999999999,135.76333030288916
+0.5414817331814813,0.1640969927778727,4.572666666666667,0.3947985781333902,0.1698154536416955,13,0.0110853673470893,815.5327941194141,38.516666666666666,0.015874796,2.3687018801015483,0.9211815138654754,0,0.002873762,321.6589927792304,189.8853333333334,0.0288264523499389,0.9513283092155062,0.000202908,376.6143369386452,0.1811434678894132,751.5159050638814,0.9183500912823552,7.810510455595158,12.302582386424197,0.006468285,0.2435342818770239,0.0253832065807961,CC1(C)CCC[N+]2(CCCC2)C1,7.790748826,830.2621434,5.227986465697201,0.1439012006744768,15.723278134511888,0.021555928,1,168.30399999999997,28.702015914175693
+0.4523248306465967,5.727680746137054e-05,6.562,0.3096649344260444,0.000819965,15,2.462774418843239e-07,1337.1004736556513,47.303,6.364199339303767e-06,2.7688873612401634,0.942110779602432,2,0.002275338,414.0531304991664,225.67600000000004,7.792830887254354e-07,0.053128078,9.51217099358359e-09,428.1309439614263,0.084916775,1259.6967696503862,0.950845744,8.778946004,0.004702601,3.303408199650804e-06,0.3470673409301074,7.562104437086603e-07,CC1(C)[C@H]2CC[C@@H](C[N+](C)(C)C)[C@@H]1C2,8.758079243652656,998.8813268,5.469227271385279,0.0600000000000022,0.00246736,1.6755331564421994e-06,1,196.358,0.006670727
+0.636934519,0.0,4.716,0.4687688776979874,0.0,15,0.0,961.7372041053156,42.548,0.0,2.445024549842248,0.9723483018928928,1,0.002156784,450.8324698,223.2160000000001,0.0,0.0,0.0,400.5812335968191,0.0,935.1435373,0.8833208586361863,7.997477020911036,0.0,0.0,0.1800834295566681,0.0,CC1(C)[C@H]2CC[C@]1(C)[C@H]([N+](C)(C)C)C2,7.947916188240661,993.371551771554,5.335281458151046,0.0,0.0,0.0,1,196.358,0.0
+0.7002873067407231,0.0,3.668,0.5930144931495708,0.0,14,0.0,752.3902381,44.106,0.0,2.2697942817401944,0.9039959146829908,0,0.002026087,446.17831567277193,206.2800000000001,0.0,0.0,0.0,380.8035794735956,0.0,680.1577014519811,0.8051917851757789,7.136996991732587,0.0,0.0,0.087108509,0.0,CC12CCC(C1)C(C)(C)[N+](C)(C)C2,7.002207819362182,924.6649956231856,5.500983605290072,0.0,0.0,0.0,1,182.331,0.0
+0.7000358833089239,0.0,3.847,0.5815886703555694,0.0,14,0.0,737.1735823196275,46.106,0.0,2.275748457282199,0.9803531337248154,0,0.002286635,428.7318036,206.33600000000004,0.0,0.0,0.0,378.63564141488274,0.0,722.6904315,0.8134830167336259,7.014507108842361,0.0,0.0,0.1019166003209739,0.0,CC12CCC(C[N+](C)(C)C1)C2(C)C,6.912819204381082,924.6649956231856,5.311074627520171,0.0,0.0,0.0,1,182.331,0.0
+0.4027106927346181,0.3204011215321115,10.65725,0.4672549194237522,0.3361250788314956,22,0.044484238,4267.979018727428,69.39274999999999,0.4924946465514253,3.719301042383617,0.7224402725288007,2,0.000479637,2092.680994205126,335.6840000000001,0.068005284,65.60274492865784,0.000322273,614.7919987334321,1.8023168887642893,2912.247831,0.878291855,11.147576682347648,1215.4820294840772,0.061749269,0.2101008576834127,0.091090126,CC1=C(C)C(C)(C)C([Co+]C2=C(C)C(C)=C(C)C2(C)C)=C1C,10.95223534556685,1388.2160070137909,8.001801984190683,11.509014901371888,909.1205508497392,0.1427975693479483,1,329.3930000000001,290.1122419759664
+0.1581324339204274,0.0,4.042,0.341561313,0.0,8,0.0,427.9653401773611,20.0,0.0,1.9750434551327745,0.7033508513574386,0,0.004811658,146.1764034025658,120.77600000000002,0.0,0.0,0.0,308.80440531238247,0.0,301.00978636522274,0.9398594946226588,6.451087248673669,0.0,0.0,0.3120449744756534,0.0,CC1=CN(C)CN1C,6.069523918544265,424.6991762504686,5.170301139203538,0.0,0.0,0.0,0,112.176,0.0
+0.4009382154515893,0.0,3.716,0.5180425432508425,0.0,10,0.0,550.8259282864066,25.219,0.0,2.091989836459803,0.694250377,0,0.002432968,285.3512647779963,151.43200000000004,0.0,0.0,0.0,345.1153063785228,0.0,382.4111083574852,0.8553548523169778,6.4290578011089625,0.0,0.0,0.1458101872099671,0.0,CC1=NC(C)=C(C)[N+]1(C)C,6.428192207,589.8937392763182,4.366720546770974,0.0,0.0,0.0,1,139.222,0.0
+0.311009724,0.0,4.932,0.3544694384044698,0.0,13,0.0,788.4654273634869,41.02,0.0,2.287878377471546,0.7862200420501316,0,0.002813084,279.4868972388755,162.25600000000003,0.0,0.0,0.0,359.8472161839612,0.0,619.9073214567957,0.9350676003569046,7.646081611518413,0.0,0.0,0.2831698310243659,0.0,CC1=Nc2ccccc2[N+]1(C)C,7.621646950359057,753.2204513795426,4.941783651688775,0.0,0.0,0.0,1,161.22799999999998,0.0
+0.4892622252714012,0.0,4.486,0.4811111097344482,0.0,12,0.0,918.654231715474,36.265,0.0,2.479478176732944,0.7985177399711968,1,0.001806704,441.9747568828788,200.41600000000005,0.0,0.0,0.0,398.9409951366439,0.0,733.5617009244165,0.8766596261321081,8.162609093911092,0.0,0.0,0.1580184127212835,0.0,CC1CC(C)C[N+](C)(C(C)C)C1,7.886419906599357,806.9447774156636,6.7014295003477695,0.0,0.0,0.0,1,170.31999999999996,0.0
+0.4213292432818564,0.0,3.206,0.5712614716918462,0.0,10,0.0,638.0070194282843,25.219,0.0,2.225216930634389,0.6369993678982692,0,0.001747747,364.4688289,167.33600000000004,0.0,0.0,0.0,355.6388200320811,0.0,406.4100680904758,0.820768135,6.831538149640976,0.0,0.0,0.131206057801536,0.0,CC1CC(C)C[N+](C)(C)C1,6.823257264,631.0266024,5.476792602129773,0.0,0.0,0.0,1,142.26599999999996,0.0
+0.3627056101610582,0.0,4.666,0.4113321427662615,0.0,13,0.0,937.0902227,38.265,0.0,2.4605854446285766,0.7634708808226202,0,0.001980699,385.4553292623289,190.13600000000005,0.0,0.0,0.0,388.7174478763897,0.0,715.4410977235723,0.9114855283148032,7.776868772198746,0.0,0.0,0.2226229869594577,0.0,CC1CC(C)C[N+]2(CCCC2)C1,7.449457349672313,806.2621433865199,6.659146074236169,0.0,0.0,0.0,1,168.30399999999997,0.0
+0.4198756338383349,0.0,4.526,0.4674340776786703,0.0,14,0.0,1013.1466139058812,41.351,0.0,2.4932521365776696,0.7700018732742503,0,0.00162592,473.5792530243635,206.57600000000005,0.0,0.0,0.0,403.4277179256895,0.0,780.1247906089922,0.8840279311337911,7.798839725241185,0.0,0.0,0.1710198325612627,0.0,CC1CC(C)C[N+]2(CCCC2C)C1,7.215765960523412,923.6845456318392,6.795011163123081,0.0,0.0,0.0,1,182.331,0.0
+0.4865352468833314,0.048981284,4.759499999999999,0.4302545909695345,0.03322888,14,0.000162663,997.9490036567832,44.106,0.003041537,2.503060746975581,0.859184723,0,0.002001101,429.3727851930873,206.14800000000005,0.000767386,1.0901880367592582,2.922404871772582e-05,400.85998080679417,0.016052574,857.4031914034454,0.902707507456958,7.797910274797331,1.8894111656038604,0.009847646,0.2017003610822966,0.000341279,CC1CC(C)C[N+]2(CCCCC2)C1,7.568462450798094,893.1943206361665,6.201862177,0.0120000000000004,1.1535068294875828,0.010239727,1,182.331,8.595372338446396
+0.3714276993902185,0.3079455853261564,7.626,0.2555632229541364,0.3588141236221877,18,0.00101231,1777.3478604780405,58.66666666666666,0.016976853,2.996203846237858,0.9299550779658724,0,0.002048145,454.19901028299336,228.39733333333345,0.008055634,3.227583818133593,6.402589697554771e-05,449.3632600400549,0.1030481389174999,1652.9925902851198,0.9667842540214284,10.144789059404411,7.105300549431013,0.0197201599764576,0.4247945735968608,0.003823673,CC1CC(C)C[N+]2(Cc3ccccc3C2)C1,9.847865223539172,1115.8163850583371,6.227639181155728,0.1568126978985453,5.100124856732637,0.019575016,1,216.348,41.29698245794674
+0.6189615992968297,0.0,4.014,0.5353076296662553,0.0,14,0.0,787.9575862532557,46.106,0.0,2.3057435490884783,0.9251147741181044,0,0.002193256,421.7997077747743,205.72000000000008,0.0,0.0,0.0,381.1981551109222,0.0,728.9512044213275,0.8446571740186045,7.259634427435036,0.0,0.0,0.1233948620912133,0.0,CC1CC2CCC1(C)CC[N+]2(C)C,7.152160146253955,946.1747706275124,5.3879196347128335,0.0,0.0,0.0,1,182.331,0.0
+0.6308229524453499,0.043224431,3.813,0.6637540694897642,0.2428576205212254,16,0.007044987,1051.126155289592,47.2255,0.000401221,2.4783822668448923,0.7950810785827098,0,0.001139752,697.6663464067776,239.00400000000008,0.002635644,0.4517509220861768,1.3338981579538787e-05,415.2102864659987,0.0151861467431366,835.7362350637511,0.7478755873026617,7.450466264507503,2.887021251442775,0.005195631,0.057064662441623,0.00793784,CC1CC2C[N+](C)(C)CC1(C)CC2(C)C,7.202885666087364,1108.8953850391506,6.610630294446899,0.052,6.427399517904689,0.001980515,1,210.385,4.377187346995015
+0.3247427968813005,0.069671386,5.1595,0.4442748911297109,0.0254048415922412,16,0.009112266,1462.273689181356,55.603,0.0311212302044143,2.731779663397956,0.7040376172731324,0,0.001085225,648.7838015006223,239.37200000000007,0.0168888832395398,2.859109368068516,6.602303164657307e-06,434.12779083066994,0.1049786864730304,1029.396709922591,0.8956558047240097,8.684760758535548,47.23295289091436,0.026399123,0.2015961003106433,0.0183702798397827,CC1CCCC(C)C[N+]2(CCCCC2)C1,8.600322440822826,1066.9344850564582,7.532548403480747,0.1319999999999908,5.877961869267267,0.002095444,1,210.385,30.18966291653146
+0.6000852689037454,0.0,3.578,0.5355560038576404,0.0,13,0.0,722.3513796,43.02,0.0,2.2624186386171354,0.8496278834575725,0,0.002196218,386.8596182258115,190.29600000000005,0.0,0.0,0.0,368.1457434,0.0,613.7298737402842,0.8444997138732702,7.340288924831229,0.0,0.0,0.118458461141661,0.0,CC1CCCC(C)[N+]12CCCC2,6.775897540158167,806.2621433865199,5.623492646224058,0.0,0.0,0.0,1,168.30399999999997,0.0
+0.6335545262288292,0.039860113,3.5897500000000004,0.579402952,0.2261717174458311,14,0.02279218,807.9476139922406,42.91725,0.008510579,2.321738977177376,0.8554973413501163,0,0.001834673,467.56010553968326,206.24400000000009,0.017486456,1.357414930289013,0.000150592,383.2956535365107,0.5962602687550089,690.2189489477527,0.8140861224855636,7.349753386946485,25.81756051297906,0.0555041577480621,0.095041439,0.032195052,CC1CCCC(C)[N+]12CCCC2C,6.993210501863732,923.6845456318392,5.866936299150877,0.1091787525116462,19.385781538722355,0.047770046,1,182.331,24.72245835056572
+0.5796861761096218,0.1795554913444967,3.9815,0.5136258971545555,0.1760007529198883,14,0.0115494677170014,870.9142782,45.106,0.007737899,2.3808660939831965,0.8608252045859233,0,0.001925805,446.9293543021239,206.0360000000001,0.0128551400474297,1.2427007815834656,2.0112668563592806e-05,387.2343239,0.050935632,749.2732662975816,0.8577196899157212,7.5769414363929215,20.46855482102154,0.038449361,0.1342386101155356,0.0192868115174831,CC1CCCC(C)[N+]12CCCCC2,7.535364677,893.1943206361665,6.066509939619236,0.004,6.283979697215386,0.0210906619426602,1,182.331,0.7483107301746372
+0.4622169002083109,0.052220688,6.248333333333334,0.3147037439248489,0.1411871780596893,18,0.003974226,1499.5091349787444,57.08166666666667,0.0194309309628257,2.7939373739996185,0.9378627750566316,0,0.001990765,471.6860293015652,228.12800000000004,0.01875855,0.8054721269650332,9.084823927799334e-05,433.8614521667151,0.6696160953466321,1406.6304143059926,0.9491042400804413,9.44255722529854,17.77477671637019,0.005876146,0.3401174455047166,0.0121202536621514,CC1CCCC(C)[N+]12Cc1ccccc1C2,9.073529346125603,1115.8163850583371,5.843813831767896,0.1177568115510402,12.70294683246938,0.0169000793751459,1,216.348,42.05512114988726
+0.4070332436150738,0.3980628058707697,5.572166666666667,0.3431588397934039,0.5166423962432616,14,0.018327693,1120.505847,43.646833333333326,0.061353184,2.6051984467854896,0.8696994016527672,1,0.002299973,381.4932512112728,206.48933333333332,0.055863068,4.433654610465632,0.000268227,403.6327202197797,0.1802627033118935,974.3560566210832,0.937933966664618,8.293986065472318,73.18964031319655,0.057699014,0.3016057673455041,0.046754471,CC1CCCC([N+]2(C)CCCC2)C1,7.996151646729214,941.1943206361664,5.353623419693592,0.1899005587728029,30.447743348818083,0.043186832,1,182.331,77.00801271848327
+0.446215838267896,0.1769041797074404,2.637444444444444,0.5194472375038218,0.2947221806173275,8,0.050699594,378.46578850098297,22.88888888888889,0.034628904,1.916732753,0.6875321715164099,0,0.003538086,194.67543328146908,130.01333333333335,0.047385482,3.1696203750675256,0.000245949,307.2090448171153,0.19879796400377,258.9225791343233,0.8501693411328954,5.909227610561661,30.91830024318441,0.1070839059753389,0.1544595020901065,0.069398919,CC1CCCCC1N,5.738384494237692,492.54408526612406,5.049642606314997,0.0949573,10.78673812092219,0.043437487,0,113.204,7.837148420501862
+0.4433921495570097,0.3498423003385693,2.647,0.4645139870133229,0.3511271491714392,7,0.0439490437034112,282.00643814735065,18.151,0.039661763,1.7650529987233412,0.736875692,0,0.005753281,128.88247612614674,113.43000000000002,0.072275429,2.560246125272564,0.000398927,287.42211901691337,0.08223094,207.37755692985763,0.8805475180392879,5.594312730344436,25.407715638856143,0.1048950008659402,0.1885336200830173,0.083254465,CC1CCCCN1,5.524806860772993,409.5746686245145,4.299701819671482,0.064591021,11.685259807624156,0.0175686263009234,0,99.177,14.071985452175856
+0.6368768846907665,0.0,2.54,0.6254437470822886,0.0,9,0.0,403.7725859392368,28.529,0.0,1.9529086283008987,0.7971307308739615,0,0.00315649,252.5370391189416,150.21600000000004,0.0,0.0,0.0,324.3030146335353,0.0,321.85953653661323,0.7802692607271328,5.967768918951204,0.0,0.0,0.071879204,0.0,CC1CCCC[N+]1(C)C,5.948711833211831,590.3218378,5.084988489652979,0.0,0.0,0.0,1,128.239,0.0
+0.392616476939132,0.073268332,6.690666666666668,0.2543502515501364,0.1695014124959026,17,0.002476045,1418.925116417602,52.603,0.0194862701964605,2.777164721736899,0.946279129218258,0,0.002624909,360.5149447774208,211.49066666666675,0.0120199033090863,1.104236580470289,6.936127767398702e-05,416.44342664174434,0.1570578238819414,1341.573236940287,0.967062115004358,9.529399576,42.760396888361065,0.053089548,0.4292318030428552,0.009522839,CC1CCCC[N+]12Cc1ccccc1C2,9.254329542,1067.044048786569,5.318393753207939,0.2599965811741045,4.766311414680986,0.0264791864308199,1,202.32100000000003,4.453261155359384
+0.4817716431639536,0.1167406390967307,2.36425,0.4501910430326107,0.0471716515973784,6,0.048095738,197.206549425288,13.51,0.035384289,1.602185247987037,0.7797004558512637,0,0.009050235,86.94111986130284,97.26000000000002,0.086007905,1.215291651127984,0.000727485,265.9146221749885,0.297672024434621,153.22524045013654,0.8865991892301888,5.226442838889878,19.449923618577365,0.120260298,0.1993620505335372,0.094639857,CC1CCCN1,4.782271540179496,331.2437168951397,3.671631723389356,0.1297998459167029,9.908139012,0.0284088104501101,0,85.15,9.812032242555976
+0.5032214077540921,0.0,3.41,0.4563891699094362,0.0,9,0.0,482.0454835500085,26.529,0.0,2.0644528090987926,0.8112399219897812,0,0.003687449,220.00033809598116,150.36800000000002,0.0,0.0,0.0,332.322074,0.0,391.0545404706352,0.8897802681501629,6.810709170857322,0.0,0.0,0.1777711252235312,0.0,CC1CCC[N+](C)(C)C1,6.7242077702374505,590.3218378,5.025629054,0.0,0.0,0.0,1,128.239,0.0
+0.5391516766302362,0.1462751007939435,4.7588,0.4158782584433907,0.2005258069712241,14,0.00943243,929.7672474048456,45.706,0.013381482835368,2.4402970860355304,0.9205127800130124,0,0.002383788,386.3324737394281,206.56640000000007,0.0165934563961185,1.8920224920827733,4.909657480007263e-05,392.44475217884207,0.2695386748050397,855.5459717283229,0.9091561001874288,7.811748034139844,20.19448717494813,0.038675132,0.2213826609252526,0.0197860787823871,CC1CCC[N+]12CCCC(C)(C)C2,7.721941276734138,947.6845456318392,5.12657828,0.1953311035140132,11.698010678357027,0.0185033643034641,1,182.331,9.936611770705476
+0.4826139695081778,0.1456474330934297,5.0935,0.4368101574158035,0.326810557414284,17,0.0203654978314777,1229.7237472333218,53.72575,0.036297354,2.592237214572176,0.8414378576516164,0,0.001578607,535.6416409045983,228.76600000000005,0.034013851,3.205360607105723,0.000136994,417.93592685844993,0.1172559572375355,1035.535408393514,0.8984451597437069,8.344514094016098,41.29191293588171,0.0296051459789683,0.1982447038486206,0.039729433,CC1CCC[N+]12CCCC1CCCCC12,8.147997981,1153.1690129438812,6.1432109263703385,0.0190787840283391,31.51397283930956,0.033239796,1,208.369,65.99955387494957
+0.4341970099692251,0.080936025,7.1929,0.3017099192530711,0.1541583774114383,19,0.006767836,1814.759945323793,61.98499999999999,0.0198497070105287,2.9199297957967696,0.9399111727478648,0,0.001722367,546.5317988575293,263.38160000000005,0.026771365,3.6727915333468193,7.970568090194855e-05,456.04494454294434,0.4030351045731067,1704.4121606972444,0.9531436999354538,9.770418410836085,54.28666474373627,0.060085442,0.3591639112562606,0.021033504,CC1CCC[N+]12CC[N+]1(CCCC1C)C(C)C2,9.611858229557305,1349.9010439756694,5.482339574246637,0.1854913475071039,24.83630346391567,0.031616222,2,238.41899999999995,38.00312853464303
+0.4763719186183963,0.089395076,4.219666666666666,0.3813140899376264,0.2455582408944651,12,0.005685169,700.6935149089636,35.38733333333334,0.020305211,2.2653801750102223,0.8797204143393195,0,0.003297387,267.02005185729666,173.3546666666667,0.0139460928151475,2.9783472487362994,0.000134919,359.5287381,0.052218983,615.8965293,0.924322548,7.485907897093873,20.486237922331775,0.0397227529012,0.2534372189598924,0.0139667587826834,CC1CCC[N+]2(CCCC2)C1,7.269504605871553,762.2724915263613,5.021408587119424,0.091758136,8.479125955666378,0.027574993,1,154.277,7.825411908
+0.4571301560329749,0.6147554006869721,7.5035,0.3932254487483475,0.6392660659260274,21,0.0266087214069868,2275.3289439660234,71.4845,0.069384775,3.1167720325650854,0.8836158117781455,0,0.00100986,889.2303013513065,293.85040000000004,0.0605888991595999,6.082158151003159,0.000158833,502.5208841107272,0.6376594131483188,2015.18671016594,0.9172263337542852,10.265422018130876,104.83018264494515,0.032653093,0.2479521287524571,0.057979092,CC1CCC[N+]2(CCCC[N+]3(CCCC(C)C3)C2)C1,10.02515777586408,1433.9985524089898,6.852885701117964,0.2305069196358336,93.19505868701094,0.060042996,2,266.473,213.3261193
+0.3861155775361669,0.3640432569876937,6.880333333333334,0.5439121726029443,0.4403827353672943,26,0.0200130963692619,3143.7864882875792,91.37088888888891,0.036208435,3.323110234171606,0.6688645859797373,0,0.000393405,1707.030815792409,332.1857777777779,0.0227207301097923,3.863004297676683,4.307980898612664e-05,550.5160452,0.4699139049849624,2096.468619823633,0.8383728328517631,10.654832201313774,146.58550514324833,0.083720184,0.1397905859364147,0.029833162825442,CC1CCC[N+]2(Cc3ccccc3C[N+]3(CCCC(C)C3)C2)C1,10.08822197,1769.6287774476802,8.945793243,0.1855884202432743,72.67383033,0.0503710872823319,2,314.517,89.3334304
+0.568383099,0.1783751036263184,4.703666666666667,0.4347883433321544,0.2087964501856118,14,0.0157649596297735,920.8081107,44.106,0.0212064932381129,2.446094685,0.9360455615294356,0,0.002346475,399.5092751732449,206.56177777777785,0.028161967,1.9128368494789385,9.149761102366348e-05,394.2083324536316,0.2420591922747757,861.7576367,0.8998271487863345,7.842906507947569,27.06121379557684,0.0423565294848884,0.2062188825722134,0.031963493,CC1CCC[N@@+]12CCCC(C)(C)C2,7.752718836619143,947.6845456318392,5.100222710690251,0.1955878761169785,17.69897601524245,0.0210294552506262,1,182.331,27.23695856557995
+0.4637931911852093,0.2882474745879793,2.4105,0.4503730780058115,0.3793039264685399,7,0.0406841264935036,285.57184025236114,15.650999999999998,0.041666401,1.774859571524893,0.7475974180570523,0,0.005944175,126.53634275635798,113.60700000000004,0.073051937,2.420015378878147,0.000403584,286.0512336012489,0.0375389664833303,213.0763686857817,0.8882917978417282,5.471931116926972,25.878115703262363,0.1180957236317551,0.1985133492675967,0.080290562,CC1CCNCC1,5.163826864457536,379.5746686245145,4.310671274531031,0.090901045,11.2916761764275,0.016104853,0,99.177,14.74841346907515
+0.3389116743493415,0.2466135661196982,7.0553333333333335,0.2705644107175634,0.3078442760298832,15,0.00565254,1312.8881328712205,48.133,0.032336556,2.670534432626876,0.906030126459292,0,0.002562128,354.53671972652387,207.69333333333336,0.0303726341823398,0.6819819087717804,0.000148445,413.6093256,0.0140218397997521,1190.0032819766686,0.9624864054350754,8.971676493777837,34.986519558159046,0.0125588798960347,0.3996943973781217,0.0195670077897529,CC1CCOC2(CC[N+](C)(C)CC2)O1,8.497007964925603,866.4258297369964,5.452338334528733,0.1643843734125087,15.751647485980024,0.0139284769669371,1,200.302,49.63866785982504
+0.6219165813773985,0.0,3.575,0.6187841100169587,0.0,14,0.0,814.7638098133124,44.106,0.0,2.325550284621688,0.8017446568635429,0,0.001590249,504.1628989293571,207.19200000000004,0.0,0.0,0.0,388.0012235683259,0.0,653.2325311,0.7855610894071322,7.293359085496887,0.0,0.0,0.074451888,0.0,CC1CC[N+](C)(C)C2CC1C2(C)C,7.241452980537357,928.6649956231856,6.379703968286307,0.0,0.0,0.0,1,182.331,0.0
+0.5668280997223368,0.349369706041942,3.733,0.393736775564534,0.3775024041500061,9,0.0219677499498985,470.2190364460264,24.529,0.036885981,2.0652247796326235,0.9381644432803178,0,0.00512532,183.5447336098056,150.36800000000005,0.0513781357907104,1.7208966612922154,0.000217363,328.67959969444945,0.1486667273908652,440.5031989156402,0.9175337346500102,6.715432876479385,31.21181635494889,0.075897945,0.2499958999956979,0.051191946,CC1CC[N+](C)(C)CC1,6.457483247753206,558.3218377531259,4.137183634867735,0.1120000000000089,11.782187471948715,0.0204916504787811,1,128.239,19.64625217108693
+0.3614028847713374,0.7038599224838398,7.161199999999999,0.2622205594215052,0.3151919880873702,16,0.017225645,1628.731695278109,52.603,0.06616458,2.9427584630857133,0.9161282986912582,2,0.002223482,420.51911926719504,222.47680000000005,0.086403333,2.317763585883088,0.000312882,432.8093297615304,0.6748808637401931,1491.584550188754,0.9630780337227453,9.830321289435105,114.111768808756,0.098144904,0.4203395817569271,0.058518,CC1CC[N+](C)(Cc2ccccc2)CC1,5.597237746143572,1050.840209005166,9.760979695702114,0.09870846,61.9216434543108,0.0238577654926708,1,204.3369999999999,103.9992956800758
+0.2993169915299892,0.2329128580497776,8.216999999999999,0.1799012224859921,0.2245883820060479,17,0.000217322,1639.1230976640095,52.603,0.0205978473775665,2.9428859320951704,0.9582836841292668,0,0.003250547,294.8481575415991,211.82400000000007,0.00178815,1.879437921708302,4.603551329249536e-05,425.2280067170817,0.092364316,1570.6338677804254,0.9836839385026576,10.463974328884564,27.006310829474387,0.009285488,0.5600468374878702,0.001188298,CC1CC[N+]2(CC1)Cc1ccccc1C2,10.406293701871256,1035.044048786569,4.888941940797693,0.1679999999999921,2.910702360466217,0.004112113,1,202.32100000000003,19.13944833141568
+0.4689993892710768,0.2993039876535742,5.0435,0.2869912783470651,0.299536695,12,0.005496869,745.3596051497236,32.554,0.030950558,2.3345447020947794,0.9704739826890758,0,0.0045504,213.40908437245605,173.21400000000006,0.0253483571300735,2.898009096653386,0.000115452,361.593859,0.078422326,723.1767221544479,0.9577426812905304,8.049622552360743,27.721296294178952,0.0331913658466588,0.3839247270377298,0.0182960930754179,CC1CC[N+]2(CCCC2)CC1,8.008014992223966,730.2724915263613,4.155018970263808,0.091104336,5.823187317852603,0.009699084,1,154.277,22.92762548793149
+0.3545825641191935,0.4075125047579717,6.797999999999999,0.3327800819473984,0.3986447672451303,18,0.007393155,1661.367534979455,55.49666666666667,0.0242703156762635,2.851727549505068,0.8461540585181577,0,0.001534357,551.6711806659156,245.05066666666676,0.0254458942386491,2.057038223135978,4.827347572972261e-05,445.37467297901736,0.3442866519861911,1404.4275168781442,0.9427481760986746,9.689149641487257,59.02445724498803,0.0548693008281909,0.3099837594561497,0.0207034968956473,CC1CC[N+]2(CCCC3CCCCC32)CC1,9.541140857709008,1215.808719602436,6.709637386488072,0.139535738,15.26519388958706,0.027416608677143,1,222.396,28.632379369145347
+0.4890683276601211,0.023762405,5.650333333333333,0.4181095591997192,0.073340459,18,0.002187797,1419.8486065594072,58.66666666666666,0.009548245,2.7047337583036213,0.8740950746017792,0,0.001474204,593.6932013842385,246.64000000000007,0.005927761,1.8229084843579475,8.05562103374636e-05,439.59370358382665,0.094406184,1240.4122946408168,0.9083816289721236,9.104777435213594,25.314445694006377,0.0252074074367475,0.2145717184153122,0.00473563,CC1CC[N+]2(CCCCC2)C2CC1C2(C)C,9.026286188950516,1202.789169593782,6.440374539881733,0.075330383,14.270345551550877,0.026671992,1,222.396,15.798431700088315
+0.5850274064120744,0.0,2.539,0.4853096969673016,0.0,7,0.0,268.92481905517315,17.651,0.0,1.7729120162443457,0.8566325453956946,0,0.006563639,130.5118224426525,117.08000000000004,0.0,0.0,0.0,292.3966576692006,0.0,230.3697522673096,0.8743423231375145,5.581834847968902,0.0,0.0,0.154371796863892,0.0,CC1CC[NH+](C)C1,5.5417980905642175,405.3610354699826,4.097338373057903,0.0,0.0,0.0,1,100.185,0.0
+0.3705535870854384,0.2916750380000134,3.392,0.4168673166878702,0.3062716954820795,8,0.015984786214981,412.79427130660895,20.5,0.037871360203686,1.976062108178809,0.7299598370872713,0,0.004264856,171.10747217558742,130.17800000000005,0.0392970275362635,2.789676367421799,0.000116349,311.3513724556491,0.4464189702193009,300.5057959801362,0.9081595029535564,6.546397274433298,28.056846168326885,0.080251829,0.2248049662458516,0.034820168,CC1CNCC(C)C1,6.531787578971369,447.0343102617971,4.40658948,0.1310114498812961,2.916199888016646,0.029304193,0,113.204,8.547998602019396
+0.3460984213252818,0.0,2.927,0.3920488233193373,0.0,7,0.0,299.8243505697447,19.651,0.0,1.778833642325659,0.7221691393687565,0,0.006143726,117.5457838433529,110.00000000000004,0.0,0.0,0.0,284.26077091658453,0.0,216.52389321274885,0.9199444114368668,5.869581680154048,0.0,0.0,0.2486730601887605,0.0,CC1CNCCN1,5.815699782200083,374.806257371857,3.891073482370519,0.0,0.0,0.0,0,100.165,0.0
+0.3543292209064154,0.1696868910386399,6.90325,0.2356373925402392,0.2559782084377883,14,0.002880653,1124.1327931536484,45.106,0.021968676,2.578749707422139,0.9684738605765756,0,0.003664921,264.6654826006323,191.64200000000005,0.02094394,2.9197487508394926,0.000160448,392.18070809081513,0.2052721078732741,1088.8204177791026,0.9717633348579624,8.995593656007904,21.40886284150408,0.0191620006431693,0.4623483166145147,0.0119474724791296,CC1COC2(CC[N+](C)(C)CC2)O1,8.812882464811747,776.1727844892736,4.224841042889581,0.1275460701080192,9.376163289994668,0.007199169,1,186.27499999999995,27.775558408890117
+0.5051820304401056,0.0146869292691635,3.532,0.4441586432979817,0.1288615394957117,9,0.007481312,482.26261690571545,24.529,0.0274882424480402,2.0731081922218784,0.8428283830139323,0,0.003939961,213.92900851105745,150.94400000000002,0.0133110008298507,2.384281098542118,5.939706765129287e-05,335.5721189792016,0.067717047,406.2875675566973,0.895789857,6.46070586,18.033688654013133,0.0174057739661543,0.1887657189006658,0.0150884897892975,CC1C[N+](C)(C)CC1C,6.067807755,548.8120627,5.084779359,0.0319999999999964,0.7332041152828879,0.00981796,1,128.239,10.464469454598516
+0.666848766,0.0,2.981,0.5743637624285886,0.0,11,0.0,452.2508272523652,31.219,0.0,1.983149153398292,0.8821145974283461,0,0.003395929,259.7564867021101,153.37600000000003,0.0,0.0,0.0,333.6613044,0.0,398.9370564183566,0.8186001883757882,6.645939474596501,0.0,0.0,0.096042433,0.0,CC1C[N+]2(C)CCN1CC2,6.588703718322883,628.8250058632847,4.5815023387024745,0.0,0.0,0.0,1,141.238,0.0
+0.7013364088291895,0.0,3.255,0.6042227459525196,0.0,12,0.0,537.1074315221947,36.054,0.0,2.0937163215837886,0.9301942896364042,0,0.002866259,324.53252714584534,170.08000000000004,0.0,0.0,0.0,350.876874687016,0.0,499.6142657232215,0.7968154574765709,6.668454230179584,0.0,0.0,0.083374957,0.0,CC1C[N+]2(C)CCN1CC2C,6.498603010061961,744.5747154478555,4.866653293985177,0.0,0.0,0.0,1,155.265,0.0
+0.3451704606630873,0.0577664804937009,8.492750000000001,0.2283737751616789,0.075788356,19,0.001456598,2065.047445672602,59.42075,0.028136168691164,3.067916024,0.9452044474778284,0,0.00200728,471.67417581679786,262.4940000000001,0.011179568,4.708476231688715,9.051660028493276e-05,461.3471208412313,0.3187523363437943,1951.7069676643075,0.9735530980577864,10.624195115453754,40.37756953116583,0.008685395,0.4709710134565306,0.00613697,CC1C[N+]2(CCCCC2)CC[N+]12CCCCC2,10.499103117746351,1288.9205939843234,5.456340373619529,0.2005891323078118,17.60379406945838,0.008755714,2,238.41899999999995,32.44656232603987
+0.1195259913916973,0.732398534,33.34852173913043,0.060088782,0.8068916436987023,29,0.000875747,12853.749571582191,101.33099999999996,0.1862346556796645,6.003238817582224,0.9868180955511536,9,0.001323412,763.2321542707905,396.2010435,0.033927235,4.488590575,0.000191924,705.9431458129765,0.5800232580977367,12689.44520602171,0.9981070695656534,18.29812426665744,828.5695903672445,0.0145875732984791,0.8322574014796625,0.0130709252598368,CC1C[N+]2(CCCCCCCC[N+]34CCN(CC3)C(C)C4)CCN1CC2,18.120055459447883,1950.353381496197,5.754417995105359,0.1830113986140925,122.2689850819264,0.0103687110208062,2,364.6220000000002,900.9605751
+0.1316670581136395,0.5989764710039044,33.93152631578946,0.06961166,0.5979999319923075,31,0.00098503,14194.44332410653,110.454,0.1744460850948599,6.089406777781307,0.9841513649555792,9,0.001020459,979.6792003833468,429.6968421052632,0.031708393,5.423293416913645,0.000122186,739.3146615261201,0.4956847571704861,13971.316133729088,0.9974944044725264,18.38194849451708,856.5513286434244,0.020906684,0.8076514811390871,0.0125761503210566,CC1C[N+]2(CCCCCCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C,18.12419862553389,2202.7974918870987,6.511716011,0.2720110801067337,129.0299834240569,0.0103129240143374,2,392.6760000000002,881.5281191972387
+0.1549020126851076,0.7610274063011188,25.21183333333333,0.079697837,0.7825669771231689,27,0.001613705,8963.956830081019,89.77241666666667,0.1382482763260545,5.238470325158146,0.9827812078848638,7,0.001423003,706.8658156036577,362.6866666666668,0.042287652,3.2985593923812955,0.000207071,647.4351824298016,0.4328065419999087,8813.952294555284,0.9966691971809106,16.11557189207151,502.29556155381545,0.0158456889778391,0.7826646670198368,0.01720936,CC1C[N+]2(CCCCCC[N+]34CCN(CC3)C(C)C4)CCN1CC2,15.986606525755183,1757.617514368879,5.736205384115842,0.2483402683595404,113.3613164956477,0.0149614544125055,2,336.5680000000001,575.4135233042987
+0.1673029844165431,0.8091487501727019,25.410611111111116,0.092440463,0.8578707354077866,29,0.001294091,9936.699611,101.14994444444444,0.1077896799625524,5.309949252750172,0.9778703537708876,7,0.001081689,913.8526206,396.2031111111112,0.031562116,4.102261397762948,0.000112189,680.2976550726094,0.4447892297553583,9719.364308055248,0.995632018373492,16.344808639479545,426.4668812795952,0.014005386,0.7508712186626446,0.0130372566863323,CC1C[N+]2(CCCCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C,16.04522942987083,2007.3338314875416,6.538008257762533,0.2038411388227192,95.37532964,0.0106124243232355,2,364.6220000000002,482.54419345387015
+0.2006279205092885,0.4401740240545795,18.8408,0.099394403,0.5575318999066058,25,0.000723786,6104.488005318033,81.1036,0.061594787,4.538021249185182,0.9826778426235532,5,0.00162773,605.4070460578994,329.2880000000001,0.018265511,2.4344113016272764,9.212768373123872e-05,589.6863468,0.2616362447575818,5999.296465361935,0.9950191608197896,14.587602522640504,179.8887576180737,0.0102483825250786,0.7344596705000312,0.007556352,CC1C[N+]2(CCCC[N+]34CCN(CC3)C(C)C4)CCN1CC2,14.325136551913966,1567.8419383528396,5.481721418610414,0.1911313684354192,30.054632879764423,0.005831568,2,308.5140000000001,198.4807814352794
+0.2437212381524346,0.5906888595599531,17.74706061,0.1325404331884349,0.6418329878653604,27,0.002018911,6444.663763367524,91.68775757575762,0.1042889828275368,4.49263481,0.97727892053669,5,0.00115482,850.1771147095875,362.7941818181819,0.0309184205016319,5.576087036419066,8.283546637131392e-05,618.6991876910581,0.467000997,6298.900824,0.9910727505062508,14.16423027043542,323.5264347994455,0.0280872858379111,0.6595902677942885,0.0142744797456598,CC1C[N+]2(CCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C,13.869496682625112,1814.5979643602257,6.281837095138647,0.2594111577406257,55.75774404876545,0.0143430740189049,2,336.5680000000001,340.7388488120026
+0.3210856831481648,0.0,3.332,0.4330325062309797,0.0,8,0.0,371.8161477486619,15.245,0.0,1.889086142733548,0.7202708783731306,0,0.004473497,161.0084783167513,120.94400000000005,0.0,0.0,0.0,307.3432401430401,0.0,267.80834333224243,0.9013783049016192,6.425323710133212,0.0,0.0,0.2079948215189426,0.0,CC1N(C)C=CN1C,6.424152347983787,396.6991762504685,4.813352750018225,0.0,0.0,0.0,0,112.176,0.0
+0.4567728316949472,2.823822122310915e-05,1.737,0.2592995705665241,2.8238205032060648e-05,2,2.0927748878296626e-06,66.54757577554416,2.755,2.974924841137039e-06,1.2714923735189203,0.8832669778503675,0,0.0511867973583284,17.255757819021703,61.628000000000014,1.285185373195441e-05,1.103299841574298,1.956196115909109e-06,213.19145373129768,1.4663721209950964e-05,58.779276140938975,0.965796941721642,4.294976622078705,0.000233504,6.708385176773524e-06,0.4145866902533352,7.794828128682152e-06,CCC,4.294976621811311,120.39661034611618,2.142862795210964,0.092,0.000458179,1.030290746334428e-05,0,44.097,0.00089188
+0.1258191291211043,1.1848015040722932,32.97569444444444,0.085295828,1.2091575167409845,28,0.002265885,12350.587069408744,104.61533333333333,0.1835429971920863,5.773861307492281,0.9727215460572808,10,0.000981334,1036.411540599244,440.26244444444455,0.0569938301123459,6.687034355030129,0.000208216,748.4472950032055,0.7398433145087864,12022.138175799011,0.9960780366352984,19.249650411294724,845.2774530120735,0.0211876862408213,0.7688954504997599,0.0234100938285673,CCC(C)C[N+]1(C)CCC(CCCC2CC[N+](C)(CC(C)CC)CC2)CC1,19.08530072137241,2120.5321599269423,6.6153665003358935,0.3518424872048155,218.7756803925089,0.0169469744721203,2,380.7050000000002,952.7512009
+0.4524362078996592,0.2108102325100772,2.3595714285714284,0.407032674,0.2702385032832705,4,0.034037125,179.24646052076903,10.18142857142857,0.0305344361638636,1.6380312795429977,0.791353437,1,0.0110801683115407,71.89366816023323,90.90171429,0.074174218,1.5643314863099238,0.000763331,258.5150273474805,0.1938333169769974,141.48155361697815,0.9097944667055872,5.353013141494415,14.497565129809349,0.1116542140438375,0.2344308862009855,0.073755708,CCC(C)N,5.223667623991164,249.6906273031632,3.781018181630991,0.1176310385250848,7.056916773325689,0.026429564,0,73.139,7.196404573295108
+0.3031361273829386,0.7439917585643075,16.634755555555557,0.2371178400285654,0.8006225504903021,22,0.0108610598870339,5902.006828206183,89.67522222,0.256563072,4.417320806913549,0.9351528359841994,14,0.000684903,1369.357093342365,388.8675555555556,0.065196719,22.519629848956548,4.1264872228211664e-05,676.5359074811508,0.5433727880707245,5517.852492259627,0.9705477248853258,13.618125122475954,772.5427342314582,0.065701685,0.4592523357164779,0.041161645,CCC(C)N(CCCCCN(C(C)CC)C(C)CC)C(C)CC,13.132420476857869,1590.8075191367336,7.479186970880615,0.2976628633990401,75.77015178384075,0.0274416356302043,0,326.61300000000006,730.0595007599827
+0.3111998979612723,0.4742573271526112,7.602850000000001,0.3561287308011349,0.651180134,15,0.01872196,1687.1962713513626,49.18979999999998,0.076951467,2.9714480468872315,0.8399937761455719,6,0.001418241,595.2677163012618,235.3364,0.0557842236849112,5.776390458980578,0.000127981,471.1355003434395,0.302360805195552,1417.0521657051363,0.9330335612940932,9.381951788441576,119.2252037580432,0.057709668,0.2849202643206431,0.047646498,CCC(CC)n1cc[n+](C(CC)CC)c1,8.757677785680634,970.6887568,6.665403977434577,0.1688450176937403,38.13640056356138,0.0392104492182596,1,209.357,119.27510575053331
+0.3805591818040078,0.708859103,4.628153846153846,0.2882805709872744,0.8941045874953844,7,0.027374802,571.2735406125547,21.73,0.1331253285448804,2.3075810002176125,0.8979076254038864,4,0.006061056,157.05426628331966,136.85292307692313,0.1402836856751458,5.586882491545765,0.001682364,330.37789391712835,0.5711222591705589,513.3900992675972,0.9526651537019444,7.386036334181586,87.51085245184233,0.092936862,0.3921761770661121,0.092596099,CCC(N)CCCN,7.07691645,451.9742135220696,4.345757003938226,0.153323419626344,32.87784490668096,0.061395984,0,116.208,88.76117875067743
+0.4299797773490432,0.509064276,3.523571428571429,0.3372623948923519,0.6308866229795953,6,0.0430846166256589,401.71819366087215,18.22242857142857,0.069977376,2.072925032764592,0.853797549,3,0.006808378,132.5314905,120.17942857142862,0.1086764343016287,2.521339704091705,0.001836018,303.8927818999521,0.4913086550621556,344.8982740800494,0.9351680799512252,6.415732082529874,32.17867945160801,0.0414350688547189,0.3248722782725443,0.099289753,CCC(N)CCN,6.208134170198854,372.0508815946304,4.180482390591921,0.1816675591315533,27.155252148715007,0.079854998,0,102.181,53.626662281143695
+0.4327686321902464,0.2046895438724757,2.3485454545454547,0.3581042915829297,0.2864915511149941,4,0.0278744200543395,176.83978716697362,10.700909090909091,0.0287628961059099,1.6058687860651235,0.8119452468500615,1,0.0130646640811005,62.44652120986853,85.92727272727275,0.07030095,1.640476193225721,0.000695082,250.68543814402935,0.1985822333720102,143.15591626926891,0.9309798845506148,5.201980260761911,13.523034929662956,0.1067709847381293,0.286095704898768,0.065274709,CCC(N)N,5.066440773309124,211.19761551337925,3.451044222920169,0.093073862,5.823882849599162,0.032437378,0,74.127,5.945431014231992
+0.5317199700906109,0.4653889694575994,3.083,0.5918292489721109,0.4041159889800996,10,0.0680818,563.3285383434413,32.219,0.054732962,2.1388865744858103,0.7299580178844869,1,0.002228708,328.5065319054918,167.08400000000006,0.0472421628075644,5.041934185355018,0.000108317,346.8920699702833,0.075674247,410.7044751778732,0.7979208242526118,6.902454582763093,53.249642713202206,0.087289487,0.1055393099099372,0.091789796,CCC1CCCC[N+]1(C)C,6.801853132425326,676.5363774175689,5.866072454078266,0.1159999999999996,20.19311582655871,0.009421811,1,142.26599999999996,33.56242842136328
+0.4329122570745392,0.0487308076188136,4.2170000000000005,0.4903350022959402,0.0434408978291959,14,0.006655495,991.1175677433404,44.41725,0.022700514,2.4645927337412217,0.7452611555341051,1,0.001535336,485.7342714,206.2040000000001,0.009032865,3.695227235760016,6.887940379901387e-05,394.7743209814999,0.4424002629976097,738.3723208,0.8714297642313772,7.684771981873556,26.1478247171402,0.0262222238746698,0.1565432060811756,0.0117241597628037,CCC1CCCC[N+]12CCCCC2,7.361586668907062,908.4003331166952,6.733448981806752,0.080099938,7.582483064,0.021892471,1,182.331,21.026320164794672
+0.4031919302038397,0.0234086821567063,6.196000000000001,0.3408366550938572,0.1173914493567471,18,0.007995325,1589.7376221882896,63.0,0.0223421968150008,2.8474900888972123,0.8671348545221017,1,0.001606041,540.8870046539589,228.31466666666677,0.0288082605177399,3.0759475924362727,6.892754971662924e-05,443.0048913583641,0.2977513992061886,1377.9769870625166,0.93981472,9.454274350451216,47.819219404967846,0.045234783,0.3002836201688391,0.0226879192247674,CCC1CCCC[N+]12Cc1ccccc1C2,9.106307067185687,1161.3261600626645,6.878927353585191,0.1564722197565869,23.92627506064925,0.0140429809201699,1,216.348,26.47234065104191
+0.3140290279908421,0.5243884969343015,8.3335,0.2147858397389163,0.6469346155306658,15,0.006958381,1445.7696031246055,48.303,0.055307646,2.7960731271836687,0.9528639595157052,1,0.003126802,308.52861417854047,208.35800000000003,0.057078977,4.209496159036325,0.000378598,419.6353574885053,0.3173630456246442,1378.8592646487134,0.9761367293483296,9.828517108,64.92335447,0.009710448,0.4976101482344969,0.0312363504924356,CCC1COC2(CC[N+](C)(C)CC2)O1,9.505230831757132,866.4258297369963,4.507831682255233,0.2648093653932982,31.37021349263721,0.0223401703794803,1,200.302,90.7638207724394
+0.3692705690619644,0.1910392529559682,2.673,0.2029030464576283,0.1272042884294935,3,0.017607697,138.02897644206834,4.0,0.0489194610045292,1.5817578206483711,0.9089961477406988,1,0.036063967,27.21515697171632,78.31466666666668,0.1302398728731041,2.156060943883375,0.009577713,243.6450857215052,0.3332699070706537,125.8816519678756,0.976201722,5.438843711411771,10.621792567508006,0.04893012,0.5253928080199927,0.074501818,CCCC,5.314035685312801,181.14233798589444,2.583555677666738,0.003771236,7.568651721454357,0.0389617953501786,0,58.124,14.74039326889189
+0.4610789338162859,0.3796850005651389,3.051333333333333,0.352464188253078,0.3885486419866986,5,0.033865963,271.5320012134416,12.591666666666669,0.052914257,1.8598611745152376,0.8795603020699532,2,0.009536679,93.54519944450946,107.78933333333336,0.092891874,1.5365700837258267,0.00107897,284.3013475567625,0.2871051550413823,238.43987489238245,0.9315523484054952,6.055441383610765,26.45734442734012,0.1138980943589308,0.2985487616896582,0.082657817,CCCC(C)N,6.015016019,324.9057278141612,3.561440594983802,0.09805214,12.096315085298754,0.0309572396008774,0,87.166,20.54857896841019
+0.3278930083585065,0.5077873713344457,5.160142857142858,0.2177779957173077,0.5928770891944976,7,0.011126148200784,620.2252838984241,21.606428571428573,0.111510386,2.380173893,0.91577835820355,4,0.007184801,131.16913232941948,136.26857142857148,0.099756325,4.934652044985253,0.001310264,331.06439516460404,0.1828886573765694,568.1851512508665,0.9744519888968144,7.687000044,74.56378706246878,0.078488862,0.4934691186548158,0.053779873,CCCCCC(N)N,7.534743523263596,441.9742135220696,3.954593673675608,0.1755764848743018,20.43133796050826,0.0229932947808923,0,116.208,70.90388763075795
+0.2465986895018632,0.7551881098165409,7.860421052631578,0.1763691513302962,0.8474793061729786,9,0.017219977,1182.0654207239154,30.021368421052635,0.171075425847968,2.925284349994358,0.9222640658812868,6,0.004917071,199.87491627712365,169.88547368421055,0.1195226251372847,7.845017316492538,0.00127108,389.0656956,0.4768610348502982,1095.4869529311811,0.9818102450432876,9.347399138958508,150.1306888436671,0.0419304043805845,0.5751875824536681,0.068161849,CCCCCCCC(N)N,9.211772017874925,608.7862312,4.475402828618023,0.1573047221899859,49.64504788922056,0.051764526,0,144.262,181.7629106103548
+0.0563629142099982,0.4962680661692147,86.143,0.057932767,0.5072204593543841,39,0.000566956,49801.65329491768,163.4305,0.0129577404486269,9.433774870083653,0.9688550518969722,33,0.000346356,2886.3766858803256,681.4280000000001,0.025982991,14.382866260796504,6.248737806297311e-05,1195.4848073615935,0.2199809519023938,48249.41057740277,0.998272522472848,30.85743568633824,125.81164702473323,0.000431074,0.8368380113353495,0.009769543,CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC,30.737763704531343,3701.058281159262,9.718380592947533,0.2439999999999713,493.8280204000373,0.009321953,2,567.0880000000004,342.3553975008581
+0.048833834,0.0,154.338,0.048397754,0.0,57,0.0,129018.57421913603,200.0,0.0,12.596930376887684,0.977444497,47,0.000156536,6244.209163938477,982.1360000000002,0.0,0.0,0.0,1630.8043434484166,0.0,126108.49538087276,0.9988281420981192,42.28021656756266,0.0,0.0,0.8621674284446093,0.0,CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC,41.97006644135755,5626.831320482286,10.18403741004434,0.0,0.0,0.0,4,823.5659999999992,0.0
+0.3533525511855876,3.786132520853617,40.950428571428574,0.4587611374026417,3.966303039438134,95,0.05061048,77999.81657830229,200.0,0.4604554660567818,8.135112134217598,0.7867909981146489,69,2.415657562263721e-05,34641.50279,1528.1325714285715,0.1247902965477665,54.45451502298831,8.60100844739743e-06,1919.828264924216,1.636275792799777,62155.98460420775,0.8796481124374852,25.541293005701696,10292.857068196432,0.0458696520958582,0.2038220884588233,0.1148738283416487,CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)Cc1ccc([N+](C)(C)CCCCCC[N+](C)(C)Cc2ccc([N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC)cc2)cc1,24.873925461886067,9915.009816114456,17.854993292237328,0.6931218934528536,5882.362794501364,0.083352438,6,1316.4019999999994,15222.762815501012
+0.083143961,1.1849141822435931,41.08565,0.064831363,1.210330128671446,21,0.002545097,12890.727807449886,83.00174999999999,0.3460414174934208,6.467585511990204,0.9710125109501332,17,0.001372407,797.7458690183628,379.8860000000001,0.074296961,7.048502250659984,0.000494066,750.9146229808086,1.0714476405773306,12538.79898377341,0.9974541700509564,21.119603434101645,1419.3939124868898,0.022933967,0.8212146970090467,0.029590464,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,21.03706768701673,1783.2668048240623,6.328926546164951,0.2570587481491394,266.4935483241738,0.0207420209911,1,312.606,1573.8018704306996
+0.087229778,2.5310148880830647,52.809783783783786,0.084664591,2.6078274099711574,29,0.006951089,23127.307826187607,118.53316216216216,0.6275042749902919,7.415178812398444,0.9568680357727564,24,0.000606833,1790.2625846902088,509.6652972972975,0.1140195114269437,24.71487306215739,0.000211578,929.0973022773557,1.341799697178605,22243.98565311451,0.9951043115994462,24.502693000612155,3806.334938,0.0284713367970887,0.7751741120065976,0.05050741,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCN(C)C,24.36261609335961,2567.811886556879,8.084370885428317,0.2417987620812963,654.5411044496054,0.041102736,1,425.8100000000002,4203.237945478942
+0.087975991,3.518620207208617,70.68516666666666,0.081778268,3.4850024063395657,35,0.004717546,36865.18656763621,148.612,0.8089595192801357,8.542033808,0.9660955408927392,29,0.000387437,2715.3596539340388,614.1413333333336,0.1028456733122116,41.11832969608188,0.000112615,1090.3788780717107,1.7084028445608064,35656.92268875065,0.995678044,28.34683639707301,6923.438693933054,0.055277279,0.7812836567635305,0.043764063,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC,28.07167138112615,3260.529033737316,9.218211647680093,0.2430326909880358,772.7462565563951,0.016648371508255,2,510.9800000000005,6941.471496863681
+0.073929449,0.0,100.933,0.070482296,0.0,47,0.0,69499.34126893766,192.429,0.0,10.221033757590032,0.971740523046276,41,0.000198376,4898.473168120563,814.3200000000002,0.0,0.0,0.0,1441.0148128547592,0.0,67535.32624,0.99751303,38.65219044452719,0.0,0.0,0.8042192378760257,0.0,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,38.58080685492663,4314.207121699381,9.765962431,0.0,0.0,0.0,2,679.3039999999997,0.0
+0.1178046325941485,1.6624727450326802,54.364173913043466,0.08999548,1.724833645,33,0.003477984,28134.548567597623,140.17434782608692,0.4497573432329384,7.573947781144798,0.9689915380464074,27,0.000418164,2446.96426851822,569.1099130434784,0.073230373,21.12862489886852,9.713284447867708e-05,1028.7543372896798,1.2219713690074816,27321.76004240783,0.9954566409035552,25.074448061610745,3434.061503261043,0.0193805911594289,0.75833615,0.030899731,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCC)(OCC)OCC,24.770416631125943,2740.750902159579,8.723128527074666,0.3561277143951386,576.6358789753004,0.0266031104363483,1,502.92100000000033,3815.132710604535
+0.073226085,2.983485712,64.161,0.085869461,2.9983410868662803,33,0.005363811,31697.25375402954,140.39483333333334,0.6681108128413116,8.141808087,0.9493981313977956,27,0.000433617,2493.8265796717965,581.4073333333334,0.1120820007481038,16.30794364116514,0.000152011,1047.3075563782295,1.593546687358469,30265.4498389096,0.995160308,28.087605665531843,5201.011574,0.0209805057300848,0.771082204,0.0474723779576187,CCCCCCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCC,27.978132065618684,3043.086808998932,9.071835564705058,0.1943593464579457,900.4997783267943,0.036820994,2,482.9260000000005,5878.237035044805
+0.048469326,1.9121264867043888,143.547,0.044974846,1.502242131352105,58,0.000542489,108404.7589292613,200.0,0.3150182705155532,11.910707777472007,0.9810625020221057,38,0.000213752,4833.870684992568,891.3280000000003,0.0310129319786728,15.764983719013744,5.031157504533943e-05,1485.6813996269125,1.4141116424229014,106357.55167411384,0.9989224551549052,39.58973406501797,6059.471293772915,0.009351066,0.871903074,0.011441046,CCCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCCC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2,39.272359218836456,5161.205678087345,10.189682920734048,0.6323880665119336,1051.0728748074655,0.008278197,4,773.4209999999993,6077.454506
+0.087630809,1.7835373245809103,27.29045,0.093302457,1.802328727385307,16,0.006720353,6896.420133276891,60.50949999999999,0.2922072698474857,5.376430812365021,0.938212636917464,14,0.001911936,607.8044963,292.1668000000001,0.123637763825976,5.980510084193411,0.000856081,624.9138847088782,1.1872854196781852,6496.473004419724,0.9941590277363432,17.675511953132418,787.8725571880774,0.0272011684546405,0.7546571649455982,0.0538267220858941,CCCCCCCCCCCCCCCCN,17.553843950634395,1294.000795521698,6.194505997121331,0.2214754162429817,288.4925941097772,0.048677495,0,241.4629999999999,985.2306849572516
+0.1032485414731619,1.5951142926796262,31.6316,0.1025189401704532,1.623894091837415,19,0.007646537,9292.823111349357,73.535,0.3457313357405658,5.765327514427095,0.9417589291020888,15,0.00128549,894.7061871285847,346.2252000000001,0.1296637999334625,5.098277703076517,0.000578562,692.6479324499628,1.2036894655837564,8796.944415213587,0.9930446162938334,18.363422624603214,1159.985965518732,0.0240685860069689,0.7335653385651816,0.057391528,CCCCCCCCCCCCCCCC[N+](C)(C)C,18.268069418537795,1583.5477596432795,6.749803927,0.2288933376050974,390.5833320719093,0.051651721,1,284.5519999999999,1456.4126050206453
+0.081036251,0.8556127601151355,63.87575,0.0797105,0.8244384873713733,40,0.001083929,35883.37774396493,155.777,0.2146059742016034,8.281773403808565,0.959033739,23,0.000352336,2874.763124319782,614.2780000000001,0.036450459,12.989434103222454,9.277064202242044e-05,1042.8012002378025,0.8578684530211529,34403.59636555776,0.9967160237776496,25.82375197656662,1822.4702503485005,0.005208707,0.7809847742062076,0.0142207320750442,CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)C12CC3CC(CC(C3)C1)C2,25.712896802922977,3378.7488897261587,9.376132068,0.2590675587563741,584.8978756123742,0.0157525709793897,2,532.9860000000003,1651.0635503164156
+0.073196273,1.2021732841748196,67.74781818181818,0.067615004,1.241587215900009,33,0.001005121,33090.97899,139.6967272727273,0.2825982764966848,8.346864473236936,0.968466492,27,0.000452496,2213.018562041141,580.5549090909092,0.037442826,9.099204435,9.135122976184249e-05,1053.567627430062,0.6477668520278203,32064.187488949145,0.9976065061017284,28.734365219055896,2270.799904137748,0.0136693324976363,0.8120451275172565,0.0144381423349202,CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC,28.543487160392058,3043.086808998932,8.734739994664528,0.1919779601675388,369.7149475677835,0.0142953494401315,2,482.9260000000005,2470.583940026867
+0.02980219,0.2914920298635479,188.9495,0.035032324,0.059613416,61,6.383234118084724e-05,167244.8348941339,200.0,0.3608558294979005,13.832725122948585,0.9795539390444828,51,0.000167675,5842.136782297286,1049.7600000000002,0.004967476,19.03325233139583,1.334529340983777e-06,1783.4925350888748,0.6355588378981087,163783.3091606057,0.9993845187278164,46.61535278120854,9246.899701,0.0101070890705314,0.8987323655022397,0.001820977,CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC,46.19235505516305,5779.398941458114,11.965714968776528,0.1359999999999672,19.39139395851544,0.004545053,4,879.674,8297.700467787537
+0.036137686,1.2583719124911994,182.5305,0.037108794,1.1526801149254453,64,0.00012311,159772.78052823897,200.0,0.4680718664202592,13.381868162009862,0.9817997430455172,48,0.000168707,5964.995384469462,1054.5480000000002,0.009127436,3.068159488873448,2.630503437869161e-05,1751.122940875628,0.041444382,156870.0150637637,0.9993057247321688,46.12052926197676,10865.050952106089,0.005099578,0.8930412755412265,0.00331523,CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC)cc1,45.77164438720175,5973.978718523965,10.630290046373316,0.5720000000000027,932.8724406246412,0.000473094,4,899.6639999999989,10742.891851130538
+0.064424085,0.0,64.107,0.051960201,0.0,39,0.0,34198.27226114998,154.875,0.0,8.172266606370357,0.9749939767515252,22,0.00054869,1776.9490837669225,597.2160000000001,0.0,0.0,0.0,1017.2603573089208,0.0,33343.10946992999,0.9986491563922814,26.542759616513138,0.0,0.0,0.8525630686074467,0.0,CCCCCCCCCCCCCCCC[N+](C)(C)CCCCC[N+](C)(C)C12CC3CC(CC(C3)C1)C2,26.386418546065435,3268.8362703602447,7.868683069560594,0.0,0.0,0.0,2,518.9590000000004,0.0
+0.082030903,0.4197767026218042,59.665,0.070443966,0.466225489518513,38,0.000546462,31209.983210092807,151.15300000000002,0.055298261,7.935966079242931,0.9676027445011316,21,0.000446105,2195.543267509426,580.3653333333335,0.0208051662418337,5.029228706372723,5.15960133479388e-05,999.1790017984266,0.1866566584428688,30198.34955032469,0.9974829789108594,26.08756409389864,534.1644051980614,0.0103853331081457,0.8043297918541595,0.008065722,CCCCCCCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)C12CC3CC(CC(C3)C1)C2,26.01209947747348,3159.3892967488537,8.648287848844477,0.2024209036197401,229.4666279726501,0.004901906,2,504.93200000000047,511.0792994418576
+0.0540887529944704,0.0,133.845,0.034161521,0.0,50,0.0,90108.46547,200.0,0.0,11.514962477490569,0.9944416716367932,34,0.000323055,3078.2421993978755,808.8320000000002,0.0,0.0,0.0,1407.2908462905896,0.0,89607.61302569117,0.9994163249167786,38.637908685771286,0.0,0.0,0.9015352341760416,0.0,CCCCCCCCCCCCCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCCCCCCCCCCCCC)CC2)CC1,38.52419173,4409.232980700558,8.566493736689143,0.0,0.0,0.0,2,689.2989999999998,0.0
+0.1048550399448626,1.7654299863409204,34.74192307692307,0.086103328,1.8266222425368888,23,0.005146131,11577.124421123328,86.70930769,0.3879495822852633,6.025226250001122,0.9597413623241164,15,0.001139068,950.4620209675604,385.22276923076936,0.095477822,9.651417950457736,0.000391902,733.1481734877536,1.3697808281939,11139.496461391238,0.9954184728409192,19.4281426156318,1550.6252965805074,0.0258376006000346,0.7694100576794471,0.0412528574142865,CCCCCCCCCCCCCCCC[N+]1(C)CCCCC1,19.32312826212942,1900.230041991171,6.785642164,0.172777382,340.5491228636633,0.033800304,1,324.61700000000013,1716.930010879851
+0.092096425,1.416235269374208,40.89265,0.073360324,1.4424351643787052,26,0.002952646,14613.405106399276,94.19840000000002,0.3203520301169587,6.492552036761248,0.9672979969384234,15,0.00108057,1027.7859487684552,409.0576000000001,0.083418808,7.030394436147741,0.000407129,767.3352781601438,1.2400922649515504,14161.949661902056,0.9967391789810532,21.134804796798598,1516.2812164632871,0.0238886415234355,0.7999659311910503,0.0334746737284618,CCCCCCCCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2,21.019480119264934,2067.284924879808,6.705609557735626,0.2489607197933073,373.5624906,0.0257071140439871,2,352.6510000000002,1729.6125748021796
+0.1212325538909748,1.365996993864086,33.63633333333333,0.101443915,1.4038947620766489,22,0.004421646,12283.25140721927,88.51966666666667,0.3877419095898191,6.018780748003824,0.9535414986197192,18,0.000878255,1190.8408878772616,385.6058666666668,0.093879684,14.375220896155591,0.000275246,755.1615820200421,0.9116148526391422,11743.833355995255,0.9940358606409048,19.493457679593117,1628.5998854282518,0.033354128,0.7317420176183155,0.039777997,CCCCCCCCCCCCCCCC[Si](OC)(OC)OC,19.356619860864694,1646.5365466092253,7.432787710476507,0.2445343511429219,348.03910551307257,0.0293905867196383,0,346.62800000000004,1808.371912759611
+0.1022655764328155,2.0473403121442564,36.81484999999999,0.082156563,2.116450315036035,23,0.00876606,12339.179064837052,88.55550000000001,0.445323277,6.243597138154872,0.9623755447984208,15,0.001241776,920.5866268042242,369.2264000000001,0.1252897983894069,8.922723411645412,0.000463621,736.2524548,1.2570065942313655,11939.22071075622,0.9949251621380746,20.17051603722049,1783.289293613518,0.037209915,0.7838015835039914,0.057422792,CCCCCCCCCCCCCCCC[n+]1ccn(C)c1C,20.04047643902128,1892.2120764441063,6.634467670979293,0.2114044465000639,423.63008777946607,0.046523698,1,321.573,2075.5947614971064
+0.1114426231954667,1.4024798605958655,20.80638888888889,0.102994784,1.4281035050489437,14,0.009761355,4656.862805928353,52.36605555555553,0.3042930258197527,4.705309020715268,0.9362882466806882,12,0.002517147,448.65018817350233,258.7697777777778,0.1305950461446084,10.36335957313495,0.001060475,557.7727457911806,1.0710995563332293,4383.729811439484,0.9927489429011128,15.400873406421567,616.7308950998065,0.033325265,0.7338125296970852,0.061207245,CCCCCCCCCCCCCCN,15.32171415428819,1104.7631887211746,5.823847173032052,0.2435669097110187,199.638532117112,0.059464067,0,213.409,754.2177438576496
+0.1039379788616545,1.0794537436988807,26.73733333333333,0.087936936,1.0921647342092735,17,0.003835993,6938.280442326825,67.16788888888887,0.2774856802626982,5.244079346067971,0.9521452018849704,13,0.001783085,595.1906494958616,312.65688888888894,0.081687964,11.272844088871263,0.000605815,631.6175173862115,1.0375969082608585,6613.607608393032,0.9955247163630108,17.226684801741392,757.3020624369121,0.020343223659727,0.7631545088725453,0.034393597,CCCCCCCCCCCCCC[N+](C)(C)C,17.145611412350778,1387.2812622558076,6.037362748,0.1879364221363989,189.1837177281916,0.031408681,1,256.49799999999993,803.2492143254292
+0.089482558,0.6396837930054659,19.8569,0.06285227,0.6366751305780471,12,0.003035409,3726.883312190056,43.89274999999999,0.1565767405926508,4.507428738239972,0.9610825789552446,10,0.005070395,225.4318027687976,225.10360000000009,0.084439649,4.021052077539768,0.002006819,511.4657279,0.7996123654691005,3588.4564396387186,0.9974430581974456,14.877929532749716,268.6976920636967,0.0184888484427683,0.8267828863756448,0.033878078,CCCCCCCCCCCCN,14.82398440202807,920.2886397984817,4.702717537749466,0.165881403418227,99.4349253951114,0.0270604256694356,0,185.355,344.8475833979215
+0.1132155621450621,1.4352888683161478,23.6148,0.084834451,1.4880477480952468,15,0.006062577,5392.357810653705,57.98675,0.287033024,4.900051530980228,0.9580598373354006,11,0.002685882,426.88933233206825,279.0624,0.1156291041015057,5.213633710212692,0.00110614,580.8297769320345,1.1494478509204078,5188.506537250376,0.9951340743324378,15.86809975423925,645.5662789,0.027988698,0.7746460824336708,0.0497447,CCCCCCCCCCCC[N+](C)(C)C,15.801958070755992,1194.850314055944,5.502889626446207,0.2039231227693433,184.35365856711763,0.040533570923808,1,228.444,787.9777848281323
+0.1263987624294309,0.6574433928172665,19.309,0.076321831,0.6919025797106748,13,0.001544759,3780.487457572302,49.303,0.1679894509425815,4.389529912781333,0.9702158994295648,9,0.003696629,281.8229499127761,245.5360000000001,0.056231853,3.817753458774962,0.001146315,523.0236245,0.6675587559268354,3671.2179476294127,0.9968426022242738,14.577317854915597,311.6531660076067,0.020222948,0.7907794268816675,0.0218499016354053,CCCCCCCCCC[N+](C)(C)C,14.508691129104031,1006.7336840081674,4.697728636315695,0.1344380898406382,63.50671355497779,0.0127478270910115,1,200.39,346.9667659110788
+0.1628788747412879,0.7349164445443966,15.220000000000002,0.1045266665549002,0.7885524430569221,12,0.004753819,2810.512595118476,45.006,0.1722128914392059,3.938855339089411,0.9579680873159226,8,0.003605182,284.50586632105126,228.75240000000008,0.085420067,3.949662604899781,0.000990938,491.1993211960463,0.570610635,2698.723438186651,0.9938105429846658,12.81802653999586,258.82914408531093,0.023678669985727,0.7241096986241902,0.037311953054303,CCCCCCCCC[N+](C)(C)C,12.69923052396759,914.4786904709696,4.848096274267801,0.2273953385626006,72.14148405914719,0.028007382,1,186.363,314.49722450878795
+0.077725446,1.9922225492478265,63.26184615384615,0.0599907496071135,2.0665105290583017,36,0.002349086,30439.493043853283,144.44153846153844,0.3547647772228114,7.9230860721159155,0.9779876367256004,20,0.00063195,1753.5337361340771,574.6836923076924,0.075190226,11.81064436,0.000199016,1003.3108496227312,1.5714637203350204,29817.569678130632,0.997756110318982,27.888033374943475,2778.185344873628,0.0184213294930142,0.8340636299466794,0.0296367352452057,CCCCCCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCCCCCC)CC2)CC1,27.69135612883027,2928.2410925584845,7.609211304834883,0.1613669419082851,675.1140195,0.021428587,2,492.9210000000006,3195.7890699188474
+0.1508544100012215,0.5004472645713665,10.0832,0.080394818,0.5203481483397004,8,0.002615889,1294.944802670422,26.21575,0.097022402,3.1926480275185245,0.956920112,6,0.0103042483541928,101.84165414334964,158.06000000000003,0.069361265,2.709518269285472,0.003405664,387.83603772714577,0.5802491967529406,1240.4765477839085,0.9963627389459674,10.540006465884307,85.50566594265065,0.020820914,0.7809033929484096,0.028126905,CCCCCCCCN,10.477579452038729,568.9729249389503,3.753637087210579,0.1281249390243752,29.144838221240192,0.0213309351867289,0,129.247,103.14015385731923
+0.2013792005071171,0.7233385089317076,12.272200000000002,0.1275919991909427,0.7591269494194005,11,0.00598789,2099.433396278428,39.54449999999999,0.1692866445920071,3.555389715158275,0.9541086442908104,7,0.00389331,259.2229491977846,211.97680000000005,0.091375397,4.042085269,0.00099229,458.53242520049554,0.5101961950075249,2008.1497017817444,0.9909367279369954,11.55661699174964,214.27964661949488,0.0324575569469246,0.6721519130284899,0.041579179,CCCCCCCC[N+](C)(C)C,11.49582103020624,823.5470652072548,4.65471187,0.2012902382133803,57.273856465405366,0.0286449324170585,1,172.33599999999996,254.76254817286983
+0.083820979,0.4242608166405741,56.734,0.067709217,0.6138531640626727,34,0.001773897,25791.70979088448,131.12733333333333,0.1648524725008498,7.523272415607155,0.9738265415767468,18,0.000689564,1713.6416271435594,541.1413333333335,0.07200575,13.464015715093028,0.000331716,951.6728511904043,1.6809983618549618,25142.51373678711,0.9973247862506708,26.77591189071744,1196.0028703859473,0.0165240347859722,0.8136308390420929,0.027487923,CCCCCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCCCCC)CC2)CC1,26.516724121596635,2723.797581604376,7.530811895825962,0.3967512514858368,636.3644696708733,0.0229172758454203,2,464.8670000000005,1727.0370243136429
+0.1764266870698784,0.6312345767355764,8.249714285714287,0.084988364,0.6311224243268853,7,0.003493881,936.1159502659256,22.285714285714285,0.1172852014055464,2.87764627,0.9584090949521948,5,0.0140722614973935,76.60133973228605,141.1691428571429,0.088002268,3.878099442841517,0.004854371,355.9584257124843,0.6453312220117755,898.6912265065165,0.9957193078834836,9.376065218903582,83.22363489,0.033624034,0.7710486379133524,0.0361639417670402,CCCCCCCN,9.323777256042916,485.7150556540528,3.342099749733621,0.1815452942864373,25.65474990174052,0.0235852418109552,0,115.22,97.02865821742648
+0.2522337596655369,0.7122367126785676,9.729649999999998,0.1526257305354304,0.7529015961057989,10,0.007812781,1524.1308714568918,35.15399999999998,0.161083330598628,3.180265538,0.9563558884843651,6,0.004439218,225.0941274240749,195.27120000000005,0.095997789,5.877147552956478,0.000991313,424.7002646200337,0.4012301586424207,1461.2931513450974,0.9871662795810447,10.370034912892669,170.12239506761492,0.0399025917799975,0.6197394633419694,0.0463366300359803,CCCCCCC[N+](C)(C)C,10.224076419073883,734.0483483475928,4.418109983640052,0.1691938533162455,44.09618281187383,0.028471209558842,1,158.30899999999997,196.65419822746696
+0.077934868,2.024194193176735,62.09334615384614,0.065270488,2.103547586219489,32,0.001776806,29724.279624033177,138.8482692307692,0.3412258582929483,7.991406058,0.9713257380245692,22,0.000572984,1884.772775023067,563.8061538,0.064979266,9.496946148580491,0.000186149,991.4837141053,1.5180050358861412,28901.13973541507,0.997548237,26.39229791,2649.1137364117058,0.020086839,0.8194361701462161,0.025181754,CCCCCCC[N+](C)(C)CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCC[N+](C)(C)C,26.22339762,2873.7388091851567,8.420305009,0.3201177298225475,602.4717271829996,0.02020131,4,472.8910000000004,2948.0067366778794
+0.082870743,1.2122878030434767,49.124,0.07503328,1.5084850384031652,32,0.001883601,21090.54684253069,127.56666666666666,0.3481979994750169,7.0037567813509645,0.9625932017198084,16,0.000725181,1522.646273495909,507.42666666666673,0.073382974,3.6587178718306186,0.000298585,898.5454422342533,1.8112334900696412,20346.361549601104,0.9967808959989064,25.138046364344337,2202.2898212308605,0.01279622,0.7945412664481393,0.028183406,CCCCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCCCC)CC2)CC1,24.737039306441226,2521.442405,7.841903191106563,0.161899831857713,478.5093104886826,0.02063585,2,436.8130000000004,2581.618325
+0.2557597659400741,0.5108516181959938,5.88765,0.132741261685946,0.5553499967969252,6,0.007254393,590.2042319936326,18.35100000000001,0.1074368838419342,2.4589709793219297,0.9485234049290302,4,0.0136219180552646,75.46292798684269,124.44080000000004,0.1043562866928503,3.3022328178978557,0.004197532,324.49294805342726,0.3825593503082125,560.4036134242682,0.9899328375908628,8.044199897,61.44672217987447,0.056028015,0.6623353197635514,0.048580946,CCCCCCN,7.941031988478819,404.7459597384942,3.379374938583203,0.1769953671710082,19.98152205276602,0.023782321,0,101.193,65.14793154258763
+0.093632195,0.9286925166579534,19.8063,0.074563974,0.9367415912932502,12,0.004363112,3492.760283628574,41.87949999999999,0.1672715173991126,4.366988184426381,0.9530748281949296,10,0.004523575,250.657890337804,225.27280000000005,0.093923224,3.581855081465964,0.001908106,512.6477780182022,0.777340122,3336.611066061158,0.9964272818476362,14.697382110294456,276.66339537375546,0.0225933304467785,0.7977681037356468,0.0394188922884453,CCCCCCNCCCCCC,14.659236603622176,842.7788648,4.879121433581791,0.2089960765181963,108.66714112932269,0.037999578,0,185.355,363.22439672848105
+0.2947771800500178,0.6095191798962716,8.1705,0.1648228241101519,0.6463779095731911,9,0.007663294,1146.5377723184824,30.7435,0.1281911232883824,2.906910402055705,0.9689448617164104,5,0.005386269,184.28477357289387,178.42560000000006,0.083040007,6.077028692184176,0.000865131,396.7696398637204,0.2591335761334526,1112.3221768454837,0.9853983102753748,9.571094290536408,114.65654556600144,0.046552808,0.5953090597971599,0.042010483,CCCCCC[N+](C)(C)C,9.509158032848804,646.1118508154053,4.163954033755236,0.1579792391423617,27.652063386766017,0.020289331,1,144.28199999999998,125.8335962440783
+0.0409859567975144,0.0,241.607,0.030270895,0.0,68,0.0,231757.87659780163,200.0,0.0,15.40765753131008,0.9933306281590634,54,0.00014159,7015.518283261224,1143.8960000000002,0.0,0.0,0.0,1939.5662262159676,0.0,230212.1971,0.9995417314613674,51.00668826938288,0.0,0.0,0.912292986,0.0,CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCOCCCOCCCOCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC,50.803294285792816,6318.307750469102,11.915951349557854,0.0,0.0,0.0,6,987.7709999999986,0.0
+0.1227099518864529,2.100142905255712,30.6768,0.1394998777521928,2.296548659003908,26,0.011869611,10755.006049699035,102.70514999999996,0.3359885296630626,5.513409117571968,0.9200747322526012,14,0.000739756,1421.1053590940603,417.74320000000006,0.1292415371324933,10.43750276855248,0.000301427,758.8381630418259,1.000703919074815,9952.959759775043,0.9881145920143763,19.55252825882127,1371.759941322793,0.03344352,0.6504144729722867,0.063470068,CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCC)cc1,19.326792975128008,1969.47962149256,8.191768443615688,0.196137095,466.5377979794978,0.05126515,2,362.6460000000003,1715.3773009579832
+0.094210262,1.4982245881047669,42.76063636363636,0.076827416,1.5786093853520855,30,0.003150327,17192.461118101943,113.66927272727274,0.1862934545351577,6.551643036752129,0.9661890745627578,14,0.000819718,1298.911780862772,473.84727272727287,0.073291651,9.779906852066034,0.00024147,837.9433106,1.2520776630866963,16628.16354930059,0.996576806,22.94335061103481,1017.6300310747624,0.0136576550760393,0.7906163973338519,0.0303692845430754,CCCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCCC)CC2)CC1,22.744206443664265,2321.3096279161146,7.232974600254005,0.2183562938739755,444.1383322951151,0.02993992,2,408.7590000000004,1322.109727386695
+0.2715509551465533,0.710174274,10.543272727272727,0.1531156371156711,0.7243903534173146,15,0.005044539,1989.4272755451689,49.23436363636363,0.1279732672505092,3.279764211710469,0.9753766946868708,5,0.003305528,299.3942575912361,223.35781818181823,0.064048895,6.269407164,0.000414449,452.76719114633374,0.2623680353530125,1941.9984329463932,0.9877087964921774,11.140952880092044,173.2367014005864,0.0360519458469435,0.6178153836227273,0.031007864,CCCCCC[N+]12CCC(CC1)CC2,11.081603963308178,986.8813267758812,4.620467975470268,0.1558774683011255,34.57459036331689,0.0141812266532094,1,196.358,187.5911980341785
+0.2823648521966804,1.0808802682709266,9.4864,0.2161674419913903,1.1036614227069357,13,0.0168221198101071,1670.414861415112,44.0305,0.1939288143822217,3.133156780097739,0.9319079257402252,5,0.002881821,342.5358488138962,201.4112000000001,0.1348446230490607,6.9500608399686925,0.000746132,440.1464644476563,0.3872222757884596,1560.270268652674,0.9733415213720392,10.554197332348991,253.88080847692365,0.094519749,0.5042151329573177,0.074799305,CCCCCC[n+]1ccn(C)c1C,10.482300019991786,924.4770335665102,5.216606644651588,0.1649125829037916,74.98502519266701,0.036054781,1,181.303,264.04878237536155
+0.2924552331090893,0.482514020321018,4.512700000000001,0.1515703814937755,0.5384936865961817,5,0.008352134,385.3380650542631,14.809999999999995,0.086127718,2.146998980962461,0.9413748767824044,3,0.0178218369149929,56.51498857264833,107.71,0.1043363587457052,3.5827760620180444,0.005106188,294.46335866421225,0.3555559687744116,363.0417317,0.9871175384590914,7.091149533551923,38.355321579538106,0.064882707,0.6219528948105023,0.050553205,CCCCCN,6.986869086062842,326.41550281848805,3.200964405945049,0.1311579200810974,13.561427116309677,0.0196521072942096,0,87.166,39.81818563395706
+0.2468188623688143,1.3936096848747783,21.80375,0.2901126278242152,1.590861154778714,26,0.0195716241581025,9803.102022,108.6835,0.3481758234190348,5.225379251349156,0.861694618,22,0.000318115,2778.729549997623,456.04040000000015,0.083565635,42.40366835075155,5.627111852402247e-05,837.3101926666111,1.096033475754724,8411.038901937205,0.954904884377428,17.23560290377808,1518.6239193808804,0.09964153,0.3761990330499879,0.060068931,CCCCCN(CCCCC)CCCCCN(CCCCC)CCCCC,16.50448750867627,1957.6739126401728,10.436330964763862,0.2669348984303039,410.7275897780175,0.046963839,0,382.7210000000003,1168.4560064796233
+0.134600401641961,0.9539864752903422,13.969600000000003,0.097547867,0.9640599071909228,10,0.005720885,2073.6695747122694,34.078499999999984,0.1797924335352925,3.6638509332345377,0.9461349857160414,8,0.005939742,192.2855602765094,191.71160000000003,0.111935670594263,4.318784233650172,0.002978969,451.65449963407343,0.7764047364822703,1967.369954414984,0.9940526737288352,12.331549931170985,222.0273355,0.042857925,0.7429215919269593,0.0480725175060594,CCCCCNCCCCC,12.281043455549264,675.8302510166625,4.593703733389818,0.2217670850239036,75.03334091,0.036658791,0,157.301,264.49135565004
+0.3464150260733835,0.5012213418203354,6.5406,0.1943692781202648,0.6493093341285362,8,0.007751038,822.1958596,27.329,0.087993827,2.6114959576863552,0.97081252,4,0.006237557,157.51838375805792,161.6048,0.067005362,4.895520207992359,0.000713713,368.0817999670918,0.094423972,798.9579134181917,0.9802215199472532,8.656156510628943,63.883785693555446,0.036974755,0.5375267034208996,0.036418086,CCCCC[N+](C)(C)C,8.45117362,559.8925371599914,3.9410343856620704,0.1077597327390898,16.549310845288645,0.0126171236253882,1,130.255,71.67283680534946
+0.2539802164895158,1.0740462953626195,9.2673,0.2983772643236529,1.1297671367096864,13,0.033984939,2143.0076505219868,49.4275,0.1779212248477274,3.348652141649913,0.8171686347472757,8,0.001440972,617.3785686627194,241.35760000000005,0.1324128745218256,9.915024226846787,0.000520663,487.2996692,0.7610102559934633,1768.656202391292,0.9486842649439164,11.050145412930902,245.38704784663432,0.033677765,0.3795940725971337,0.099066632,CCCCC[N+](C)(C)CCCN(C)C,10.91771795373893,968.9352110305113,6.493211484372478,0.1644598431228731,144.09895744088723,0.083771873,1,201.378,362.7328802271397
+0.1005496414301102,1.3747894328995969,38.37444444444444,0.072310066,1.4816261099937358,28,0.001851075,14238.0673362669,104.88611111111108,0.2402342763758352,6.177714552200306,0.9722026727112448,12,0.00104992,1002.719024555758,440.4960000000001,0.062720541,7.562122713029171,0.0003054,781.1619510740175,0.9255242493085868,13861.72736827772,0.9970782119127242,21.84395125975429,1144.543006556992,0.017581596,0.8013491959199313,0.0245533531882537,CCCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCCC)CC2)CC1,21.64850026338544,2123.5517099355966,6.535017213813298,0.2641211843075032,269.12363394295693,0.01899189,2,380.7050000000002,1357.6841207673035
+0.3187985470118594,0.4950564005816795,8.639833333333334,0.1816750500613741,0.5540294117250373,14,0.005102379,1495.5052765887465,46.106,0.088264743,2.973308286955571,0.9772010264879428,4,0.003661654,268.96912118914634,206.67066666666668,0.0529229564920147,5.139949150250945,0.000339822,424.3972376967443,0.2216197731257844,1462.183643401608,0.9829670701476724,10.132204136493524,101.60021654106713,0.0310204762029035,0.5609414321854355,0.0272741803863017,CCCCC[N+]12CCC(CC1)CC2,10.032659790027996,894.6258956058781,4.576417958128274,0.1454311597362157,22.60215807434564,0.009366174,1,182.331,111.04849621129502
+0.3845377714087075,0.467141466,3.0532000000000004,0.2284948283073059,0.5456900956492114,4,0.023148562,222.97541142899203,11.010000000000003,0.092815142,1.7961384156722804,0.9009068505329502,2,0.0207858132078106,48.3274109,90.95600000000005,0.159406185653681,3.35391678368288,0.007399017,262.4147711771942,0.4334680356822156,201.8666994063714,0.9687556195992488,5.756489468670717,28.6931564212738,0.09020932,0.4881265291588323,0.093631229,CCCCN,5.624615428196358,251.20040230749015,3.1269196760780225,0.1188612636648283,14.38266245106806,0.06107529,0,73.139,35.156342706449536
+0.2926919754196708,0.7536145548337446,6.61515,0.499448325996306,0.7815591659105096,12,0.053437657,1734.900896570255,40.52650000000001,0.1584840980475534,3.165247769543921,0.6617989528489288,9,0.000789894,851.7949559499299,225.2906000000001,0.0558101917673883,13.993052098900328,0.000135903,480.7719272930064,0.7380072273794398,1136.682265259279,0.8610747784817692,9.925247769967395,241.0121433630285,0.1290231572913861,0.1799093631211605,0.079031717,CCCCN(CCCC)CCCC,9.74321922412244,792.3969022357414,8.102276837465174,0.1888778441215367,88.90661294847231,0.0603308774538899,0,185.355,110.13612244253312
+0.2606521023799195,1.2725385692990108,18.26735,0.2826740906742559,1.229986983345065,22,0.028828531,6896.458391789932,89.51975,0.3529715749395016,4.742016927097343,0.8707989108569111,18,0.000474431,1871.1495728533785,388.8044000000001,0.099928919,29.832704679570487,7.899128877951731e-05,733.8244212439124,0.8077669933964027,6002.6898878450165,0.9556815150605292,15.061231830934227,1185.7289025595862,0.1101422047412438,0.3921264516106376,0.077052684,CCCCN(CCCC)CCCCCN(CCCC)CCCC,14.36714870702614,1596.8466191540415,9.154636517690438,0.2453206880799112,224.60387617183335,0.0564555531937884,0,326.61300000000006,1090.0794769454546
+0.2689660507895506,0.7192605511460121,8.684384615384614,0.3108882714120061,0.7298723462803924,14,0.0220883137048754,1455.5520962210069,49.985115384615376,0.1089681786147988,2.820523617682357,0.8555242165968243,5,0.001944393,443.3883392043095,198.2012307692308,0.080512428,7.412737239,0.000164556,422.7390439476494,0.256314180342058,1244.2583054769948,0.948151708465798,10.26354857444294,152.79209065454924,0.08725949,0.3457674934224419,0.062200698,CCCCN1C=CN(CC)C1C(=O)[O-],10.235403586061649,782.7622021,5.205423573557691,0.1763589669030211,41.603939061757394,0.0213054198408617,-1,197.258,124.70220951156678
+0.3176890749542256,0.5395023617279803,4.385307692307692,0.1908284527078004,0.5881609348666513,5,0.0136020801433908,349.65103326432904,13.663846153846151,0.103368615528666,2.0602034857834157,0.9396846791160656,3,0.0159127758196265,63.65593633940293,107.90276923076924,0.1282387456285763,3.596100154996414,0.004951143,293.41540795525185,0.3176502034771692,328.4972157802908,0.9791520702082176,6.927265725999907,45.69204772862936,0.091265205,0.5497693236513272,0.068269382,CCCCNC,6.766321443128491,322.9057278141612,3.329054551438567,0.1165597594146148,15.60377978035509,0.038898365,0,87.166,45.06955721739338
+0.2656988471253206,0.5726857021476972,6.483999999999999,0.1753123253383438,0.6543176191806619,7,0.00939251,693.6906519,21.68675,0.1058359189155861,2.517114143620737,0.9377889373169734,4,0.0081907,118.1372931435969,141.37280000000004,0.094491175,4.558604543977387,0.001493299,350.4869301581788,0.3421491837941748,650.7896798987125,0.9832480957844592,8.346360056518986,71.89724242525351,0.068496926,0.5734486821737692,0.0489954229599626,CCCCNC(C)C,8.169945735199237,464.69550564539895,3.9728631190066857,0.1182647876588784,20.50244333230213,0.030666723,0,115.22,72.46356118428116
+0.2395763683359411,0.5628793334006549,6.27905,0.1346352440890133,0.5939806262587181,6,0.00798123,568.9041565803496,17.237900000000003,0.1053340958497969,2.415374831697761,0.9488725859586464,4,0.014008845,73.63497101443109,124.66760000000002,0.1096441697541995,3.8656359556887336,0.004237034,327.48245341550574,0.4122528194986526,540.4335244812576,0.9895124427025594,8.235042239844944,59.46202803983532,0.062792119,0.6589827219491848,0.051718244,CCCCNCC,8.189347804160484,401.2361847341673,3.424231163500733,0.1556914898123874,20.48939190801791,0.022837117,0,101.193,63.23896566303728
+0.1838499625878276,0.9384169239390366,9.368099999999998,0.1236027898639257,1.0072728213941966,8,0.00890025,1126.9348542795929,23.8535,0.1646865391148738,2.991264907270045,0.9381752523046976,6,0.008084725,132.04649102369922,158.11220000000003,0.1213984845110269,6.098715103313995,0.003271747,388.0574283275485,0.5766579176164982,1060.947349293886,0.9906837530083644,9.984527159829096,135.3768340440892,0.053096966,0.6842245579917245,0.0564697920593486,CCCCNCCCC,9.929382651,515.4631499346235,4.020027444317412,0.142677117997246,43.23273697028274,0.041282645,0,129.247,158.51289380271152
+0.1804001309201863,0.911652864958628,12.564925925925928,0.1392159314297699,0.93428556,11,0.007502629,2070.1683172642943,38.34351851851852,0.177131184489467,3.526112209884449,0.9386629795204005,9,0.003626702,279.26516764698295,204.30281481481487,0.1016612976072987,6.944326947425146,0.001053092,459.5000434173239,0.6779370212682825,1946.3502097073024,0.9890791410854984,11.738424054081635,233.13610120140848,0.045443061,0.6474876231950965,0.047802591,CCCCNCCNCCCC,11.655034710142536,721.6993928,5.026435710310829,0.1603212139187258,73.29132963462432,0.038219302,0,172.316,256.3696005546775
+0.386415110947726,0.4680103207328701,2.8128000000000006,0.229168776321204,0.5064825346334487,4,0.0252092913976678,220.37458809183232,11.15966666666667,0.1027027365693725,1.7706752314949603,0.8949676741390294,2,0.0213440109536476,47.45895187113645,87.42240000000001,0.1694457181654652,3.704593913833508,0.008119988,256.7637843310184,0.431985192,198.5244532136314,0.967866025740338,5.666465600091547,31.078050322367105,0.086971608,0.4901153771988241,0.1004067717052648,CCCCO,5.549463252577732,228.06711246966336,3.083663880182721,0.1739320940290573,14.971489292541625,0.06862872,0,74.12299999999999,38.46973574526805
+0.3489521755271447,0.6033062685095576,7.121222222222223,0.2989233101480331,0.6658980574308372,13,0.028103632952486,1426.646375133212,43.79988888888889,0.089821878,2.8983964965287523,0.877711838,4,0.002186877,417.7438121557681,217.33600000000004,0.1073699523468796,3.475873865657816,0.000474664,433.9234793284809,0.3934466224893949,1255.8729405053125,0.9505395512059224,9.742957909105392,114.94846527795588,0.064895423,0.3690687953339095,0.079558796,CCCC[N+](C)(C)C1CCCCC1,9.581406699699691,912.8931249848353,5.563915804527252,0.2614421542138846,77.81885552504306,0.049981821,1,184.347,154.98784122854855
+0.3719821411161163,0.4407507944186338,7.35815,0.3160157668015374,0.4953836948992237,14,0.0150592836935142,1604.9768565628117,47.752,0.067019154,2.9826187827806336,0.8840208077635676,4,0.001785743,504.5177916159435,233.9128000000001,0.065314921,3.5729052141230784,0.000318263,450.72400044859234,0.449377929736325,1421.7634532644513,0.9475574101000536,10.038632938638576,64.96571064504644,0.036973512,0.3384417463737331,0.045190792,CCCC[N+](C)(C)C1CCCCCC1,9.889360838967429,997.1456796171116,5.735021980144471,0.1871709379150503,55.17728641527142,0.062564853,1,198.374,149.0193290547255
+0.3108397137321482,0.551463251,7.2726,0.451109633,0.7524099980172386,13,0.0290911205341956,1956.0526244493665,47.1255,0.063845928,3.248278034004901,0.7148709527052926,9,0.000832687,880.9721633571913,245.4016000000001,0.045966331,6.421704894688413,0.000160304,500.4285787617839,0.5770724803474894,1393.3630091608647,0.8901298609026718,10.62900672453207,121.63093851820672,0.072175688,0.2016681019603539,0.0576423125836037,CCCC[N+](C)(CCCC)CCCC,10.295886047084972,921.1457089692252,8.144082400904331,0.199801501495862,118.69551678330416,0.0587192026789256,1,200.39,90.221916
+0.4709542672263338,0.3983297299275597,5.2938,0.407000883412513,0.4376655934672124,10,0.0179222283805971,930.8313575321832,33.903000000000006,0.036796619,2.5952667127606808,0.8890654368151928,6,0.002361706,376.7873259045944,195.08000000000007,0.040214798,2.466490672034843,0.00015137,401.5260096608192,0.6134078630638694,825.3618395770507,0.9123443598323332,8.581638461754016,52.91889967762583,0.097894316,0.2314132224538848,0.040704345,CCCC[N+](CC)(CC)CC,8.476103894091462,705.5190233,6.013393184336709,0.1553730993447709,19.09482349136178,0.061876638,1,158.30899999999997,43.20452621750415
+0.4072020508360978,0.5023525602926074,6.965649999999998,0.4992993479418722,0.7506987536039109,14,0.0301149124993503,2005.090572920224,52.563299999999984,0.040153816,3.2443934912659174,0.7566242061381561,10,0.000762267,996.8766761830468,262.0728000000001,0.039168487323199,6.270443969967693,7.29804912908187e-05,516.1451705521694,0.5347569107795388,1512.6690766916597,0.8644176607098307,10.55168754461425,106.32827867654946,0.10107132852069,0.1539551601369634,0.050748015,CCCC[N+](CC)(CCCC)CCCC,10.167417456735311,1014.6300893858264,8.284968115008379,0.1653486014455568,67.16555794329095,0.056021428,1,214.41699999999992,75.24615972294316
+0.6132756941787646,0.2621709129225792,6.990050000000001,0.6317130016599959,0.5390919235545577,16,0.0460514679621515,2327.6555557365214,57.42274999999999,0.03716733,3.451929056945602,0.8594626391928196,12,0.000589395,1465.2007747405216,295.6556000000001,0.0286882304783295,8.008030217,9.035351706793944e-05,573.4798616807859,0.5248417204218357,1986.292350127788,0.7719654519263053,10.775508223741346,139.1870015172802,0.1315796185105283,0.07784358,0.05373348,CCCC[N+](CCCC)(CCCC)CCCC,9.637085344514407,1121.088378780477,8.273177871908576,0.2362571480400062,86.32118686346247,0.114959684477741,1,242.4709999999999,183.41037547055552
+0.2208842801936285,0.8234986647116082,32.611333333333334,0.1977254923729232,1.0707811058979582,32,0.003258614,16785.75928960013,142.40166666666667,0.1072021520176469,6.172655249162524,0.9331212243455104,26,0.000282653,3306.6597882846736,563.2968889,0.0302099957998771,8.268910443953498,1.220312380146544e-05,991.4169020780436,0.7450601516757834,15650.03095133298,0.9801120461952436,19.51074173626462,807.0744160860428,0.0541768502537967,0.5250114745055287,0.0165646613000096,CCCC[N+](CCCC)(CCCC)CCCCCCC[N+](CCCC)(CCCC)CCCC,18.863836430957264,2523.8642223439783,10.919985382648155,0.3618705859663957,152.88078937974294,0.026705095,2,468.8990000000004,589.9767150401989
+0.5433794706077916,0.5936501563963242,10.99445,0.4331093321386792,0.7581674067350845,22,0.036056042,4849.563592942407,91.32275,0.1434903952933564,4.041601088108658,0.924223319038772,16,0.000449979,2073.693212396836,384.4696000000001,0.064278467,18.893807576775917,5.1175201170632e-05,694.1116210655313,0.8223998839866293,4480.324074,0.8978857343560099,12.711229223340702,457.6509328050364,0.091459548,0.2128125861264669,0.07012472,CCCC[N+](CCCC)(CCCC)CCC[Si](OC)(OC)OC,12.086490935536755,1521.5418942737874,9.150558823450194,0.2454201295737559,193.5257625499836,0.042370234,1,348.624,451.0503387100091
+0.1122370743548697,0.6165574965206082,31.2268,0.095398761,0.6150607280054743,26,0.000887887,10993.871609452352,99.342,0.069135762,5.649950954352475,0.9529784029142314,10,0.000915917,1046.2745598923611,406.7920000000001,0.0222667120971203,2.511222773752068,7.142748344956553e-05,729.3861253547748,0.1181591972761308,10477.837207619688,0.9953962698899426,19.220921458543145,294.19095559536373,0.012142766,0.7419293944859578,0.009195318,CCCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCCC)CC2)CC1,19.096575411875683,1928.3435749057703,7.303364979057671,0.1157099822832977,74.81314885980359,0.007299927,2,352.6510000000002,322.9378379886102
+0.3911179119607096,0.3845312684628479,5.704000000000001,0.2599392638114954,0.3823339821993465,10,0.012247810787376,801.4912854329845,31.219,0.0561366815158966,2.489129526663533,0.9415554980558332,3,0.004651218,206.70065406144303,167.7195555555556,0.072769149,3.053108402566258,0.000752984,369.1426680790265,0.4214370705439135,755.5983486330492,0.9645181831747908,8.404908557,41.79228545878704,0.027493468,0.4238794079765244,0.0445673039935644,CCCC[N+]1(C)CCCC1,8.363179919121889,666.0461524218957,4.4253403397443005,0.1942547646268879,26.634735804942103,0.037343407,1,142.26599999999996,62.26127736644951
+0.4333268446574653,0.7062962554125312,6.204849999999999,0.3257104697253448,0.7628892800039143,12,0.0290162320889399,1099.6040900938622,39.46899999999999,0.095133409,2.6929913644646275,0.9285475530891044,3,0.002724331,350.3138113475956,200.3384000000001,0.1025812422337428,5.105832624489762,0.000497354,406.1711263340524,0.3774112654267643,1023.5552709435958,0.9417274065939792,8.999126794894618,101.55823292067912,0.062653595,0.3364683809670162,0.078868497,CCCC[N+]1(C)CCCCCC1,8.884555199921016,831.4741024286444,5.223776155266134,0.1720855601147284,52.71254025569023,0.044429878,1,170.31999999999996,126.5779493808022
+0.2491147506066684,0.6435580615732708,10.555166666666668,0.2693280892713707,0.7828221496122889,17,0.011831773042292,2749.1678375467886,61.82033333333334,0.07059284,3.4706131078501365,0.8566144247844414,7,0.001182081,735.4896981229762,284.8680000000001,0.062262843,3.712144214477528,0.000161952,532.1100992552293,0.440129128,2358.478817062091,0.9620999139058872,12.564472842690911,124.36971424791597,0.025987279,0.402237145,0.041062698,CCCC[N+]1(C)CC[N+](CCC)(CCC)CC1,12.198020625570242,1262.852266648784,7.436792410729811,0.1479279103707867,79.58451361686986,0.033992799,2,242.4509999999999,188.73393519056717
+0.3466882100619233,0.5500287815524585,6.23875,0.4444085983599167,0.6899190285422357,16,0.036456514,1667.919013041824,52.788416666666656,0.061287983,2.938261342,0.7360629907246977,4,0.001029015,735.3058803212806,240.1206666666667,0.063339278,4.461994492340151,0.000228096,459.43855813120285,0.4421230227092712,1231.0227931984316,0.8920305928159218,9.599452636667916,89.13783541234712,0.048647064,0.2075698744458504,0.073846745,CCCC[N+]1(C2CCCCC2)CCCC1,9.418410887,1096.4442600607852,7.040218732529088,0.1367999350227248,91.94118774962917,0.064049439,1,210.385,156.5672677
+0.3502511154267989,0.5136778021111663,7.492117647058825,0.4324994653616957,0.5238354112147154,19,0.0287947779859948,2437.3021270344907,66.54164705882351,0.062500888,3.254336147153082,0.7650690952149618,4,0.00074248,1048.9790683521987,289.9872941176471,0.04757879,6.684449129569378,0.000134185,519.9019317128855,0.639412598,1863.2764815666535,0.8993691819516783,10.49246228182967,140.31469369376023,0.061976941910452,0.2106093958803269,0.05701006734037,CCCC[N+]1(C2CCCCCCC2)CCC(C)C1,9.978205695,1397.998410898225,8.246544857279076,0.2464705601572386,107.90627765277142,0.062388811,1,252.4659999999999,169.24331927024747
+0.3705408394925112,0.5379105440996811,6.743649999999998,0.457342148167411,0.7146925113700624,18,0.0296809510216779,2113.919673891758,62.99825,0.060587757,3.1270000267610305,0.7494893649552713,4,0.000800533,962.1939107728422,273.4892000000001,0.0599100482938288,4.764656673509392,0.000194303,496.0381082383789,0.5821483870912451,1588.6116565622638,0.8865049388937022,10.03737672958161,82.73239838399357,0.027838306,0.192338154132416,0.063766715,CCCC[N+]1(C2CCCCCCC2)CCCC1,9.441941394705028,1274.7857771195036,7.622447922525957,0.2751962209042832,109.00951907151372,0.069116359,1,238.4389999999999,202.79724521437905
+0.3913145833547571,0.3145404919753605,6.75375,0.2331772911114293,0.4040103907729175,13,0.00531297,1071.897598109947,40.52,0.0492527569819361,2.652874444132711,0.978390577672224,3,0.003939143,248.94390866028343,189.94000000000003,0.035584906,3.397568124616187,0.000194694,395.9110872978699,0.1107337329838357,1048.935582304544,0.9721849557563674,9.277283716,47.60192396600482,0.0237366022693874,0.468715843,0.0213666811403585,CCCC[N+]12CCC(CC1)CC2,9.18312590530032,803.6937183562312,4.5236945340872605,0.095582425,11.487237257195869,0.006032642,1,168.30399999999997,51.090868322427085
+0.4394847051041615,0.7571419769585896,6.170888888888888,0.3528583078476043,0.96031986,15,0.0271694066548517,1299.844543206916,49.663555555555554,0.079711418,2.723381208263042,0.903962689193446,3,0.002037401,453.0221841718242,220.2951111111112,0.078769142,4.233426826,0.000358525,427.1568254250943,0.5203048146303354,1176.994790277724,0.9329162908074704,9.403413712941024,93.35647863,0.064446918,0.2974455508955789,0.066483323,CCCC[N+]12CCN(CC1C)C(C)C2,9.161961588007818,1015.541107236934,6.021995873721979,0.1571046674774782,54.28269038728284,0.062765353,1,197.346,135.28107655310444
+0.6344589175450022,0.3489083210466989,7.594449999999999,0.6505657035427176,0.5972951728767136,16,0.053160556,2567.7986272915286,56.93399999999999,0.037592555,3.523316211627928,0.8654608212919582,12,0.000521549,1664.1818364759652,304.15360000000004,0.028584812,7.638208055798493,6.470454222932945e-05,597.0778205750782,0.699475373,2209.9534549850982,0.7551956828075151,11.162399620556698,140.06126455356005,0.1262345891535568,0.067820328,0.06014733,CCCC[P+](CCCC)(CCCC)CCCC,10.068741015222196,1121.088378780477,8.721814052600475,0.2594837952551166,104.97672160473552,0.099598971,1,259.438,167.35769059321925
+0.1729878745455421,0.551407258,8.04765,0.4658210684180098,0.6241687300147906,12,0.0260992480645926,2168.2019741318586,43.64175,0.072816512,3.326034671000417,0.6122438618820962,9,0.000622089,1008.5618672385872,234.32080000000005,0.035346301,4.952362411115403,0.000128923,507.6555703624007,0.6092231392291236,1325.952844130158,0.8829039632446003,10.72692648088642,119.47367950286883,0.043657191,0.2192061594543504,0.0530108777077308,CCCC[S+](CCCC)CCCC,10.487807770730882,792.3969022357414,8.888607475,0.195401535306145,119.33787282405495,0.0489425488113568,1,203.415,115.67080694940933
+0.2664641834416774,0.7377628846918363,8.023444444444443,0.2470389985985973,0.7692837261731549,12,0.0162377314659405,1176.6540089067582,40.35333333333333,0.1409714603885886,2.767099984958371,0.9066846116894184,3,0.003299551,280.4208425892492,182.25600000000009,0.1063212369775166,5.646238020810326,0.000482915,404.9473994522588,0.306872608390268,1065.063893259421,0.9667118310916069,9.412459260491683,159.99819815203273,0.1059576628747658,0.4464490404400579,0.064624337,CCCC[n+]1ccc(C)c(C)c1,9.327628310651075,824.7404398653996,5.253267449781692,0.1045795816060159,39.71374008101045,0.0327628728541489,1,164.27200000000002,137.41123202831508
+0.2609742016676908,0.7517868168753397,8.022,0.1955505007037425,0.7624751737283458,11,0.0128434633549085,1031.4995203351025,33.903000000000006,0.1519664558161555,2.699961769949784,0.9422196478193448,3,0.005128375,192.74410704145427,165.71200000000005,0.120596589821104,5.818662878208963,0.001178212,383.2084572752352,0.379054354,973.2058962963658,0.978514071886218,9.506942474,140.87397037900553,0.090641855,0.5389782484891031,0.064072289,CCCC[n+]1ccc(C)cc1,9.453105633582522,712.0337166413159,4.673781830500332,0.1933949327154122,39.58967993848983,0.0217479488128917,1,150.24499999999998,144.39551647272535
+0.3202171102429364,0.8151542132174296,5.9212,0.2399070311708708,0.82547235,10,0.021362755,769.2621162,28.766,0.1495032573570312,2.4613970781964007,0.9257113060318324,3,0.005519268,174.80837425632637,148.92960000000002,0.1351379926383963,7.019988779007681,0.00115875,353.07052278592664,0.3320513948614184,712.5656397447426,0.967058849329952,8.433020662,119.13069386717764,0.1253020961050975,0.4650940211229876,0.082373728,CCCC[n+]1ccccc1,8.392667283177682,630.1845672156736,4.608757358118526,0.085775521,34.34345804834468,0.027987522,1,136.21799999999996,115.78922703522116
+0.2950173101928257,0.7577175715071744,6.651666666666667,0.2268299075941674,0.7762121238677732,10,0.0157761651904355,823.3948339528727,30.162333333333336,0.1477531463721857,2.5118877281641034,0.9236301952703406,3,0.00542273,178.34002322737214,151.38222222222225,0.1259303470816518,6.890690344526956,0.001266416,364.0634991023878,0.3617663250617168,761.2085337,0.9712432016472388,8.635259285153474,121.6096400721286,0.1020705061336973,0.4835749065771353,0.070611252,CCCCn1cc[n+](C)c1,8.598474674166292,662.5419501576555,4.607171923157207,0.1395244126609899,34.66785478720194,0.0354727343614427,1,139.222,120.95544299800147
+0.2773204415221562,0.6366317903598956,6.883500000000001,0.2495061712192717,0.627085653,11,0.0160761738557725,967.5205247737982,34.92816666666667,0.1030193388743413,2.5951722936293264,0.8957766077233614,3,0.003884068,234.73363063937828,167.99200000000002,0.099256003,5.550169747599451,0.000491538,380.8793041048853,0.099241074,865.2379782791339,0.9662475316328356,9.100128938381578,108.58296406951918,0.1064212360689979,0.4408327565743348,0.0620800674219214,CCCCn1cc[n+](C)c1C,9.058252556209318,744.6385467761047,5.029195796,0.1608643320731237,33.44616663809521,0.0308009931533703,1,153.24899999999997,88.28618325855703
+0.4195065420036753,0.4182451190510171,2.273,0.224916971078336,0.4613237806238599,3,0.0185024790351227,130.61785010005147,7.5,0.052505482,1.5286230565904624,0.8961171454844186,1,0.0344566099424169,28.466354905987167,74.16500000000002,0.1405761573592751,1.124130595291846,0.0108343437775689,234.80326473812855,0.3250932498946537,117.49437316116936,0.9709402678505958,4.871959170127559,11.455258978137234,0.073646719,0.4871318445787245,0.079655575,CCCN,4.754927836513662,179.7890605730709,2.8240174325598515,0.1076986536591774,7.823988860570802,0.0391720447506427,0,59.112,15.347428677540467
+0.3403963259948597,0.7524992182886981,4.6035,0.4995184165416653,0.9238176556222688,9,0.056946164797378,876.7780724,27.25285,0.1065646179478767,2.570289125796936,0.6757621135110153,6,0.001597471,430.4694574572003,175.00720000000004,0.06018794,9.72459194,0.000276511,392.0198601997475,0.4783109375065088,589.0532643322189,0.8599695949997506,8.086337727270294,108.63582634060684,0.125749242651864,0.1770912818093722,0.087697101,CCCN(CCC)CCC,7.875443729300359,554.8893687913521,6.504806487454863,0.163048949705292,45.32236902972164,0.05240723,0,143.27399999999997,60.84018168028955
+0.2606929389593634,0.8552755431387868,15.5276,0.2377905564194637,0.8493265254064957,18,0.0122226036628047,4620.298873800249,70.753,0.2570459823993393,4.266502375136906,0.9041021018431452,14,0.000851309,1072.9790720804492,321.72520000000003,0.078109981,18.88064916101072,0.000107551,627.1021033887596,0.5996533553595215,4190.496043647865,0.9701037371575904,13.34158971853837,577.0303128354876,0.060841249,0.4569336804565714,0.04695741,CCCN(CCC)CCCCCN(CCC)CCC,12.720061263854944,1248.583217,7.521086505691949,0.1549869671940154,93.43075954286472,0.0462949411112173,0,270.50499999999994,644.7283031318915
+0.2566252431521082,0.4907517590274792,6.551550000000001,0.1664664155097407,0.523567307,7,0.007219505,697.4987817261797,22.36225,0.092218816,2.5201552373252216,0.9378826895674828,4,0.008450059,113.69016462248146,141.39560000000003,0.079316491,4.564574877016467,0.001350131,350.2304187686793,0.3471423385022487,654.3372637690078,0.9852066498593114,8.429235969203345,62.22877572894177,0.061339025,0.5890243087327908,0.040058312,CCCNCC(C)C,8.309671163826502,464.69550564539895,3.8639219286414033,0.2027092499122805,17.338469242932565,0.029223507,0,115.22,62.72246736796714
+0.2533731176259431,0.5998978046184281,5.824714285714286,0.1618622200016669,0.6695585790446463,6,0.009145902,535.5730792825864,16.882857142857148,0.1068981267432462,2.350248172343264,0.9328995977239888,4,0.0121684639479688,83.76331399889723,124.6574285714286,0.112665441778613,4.538838750070887,0.004311562,325.34281242424794,0.378657908482935,500.889076462444,0.9852844373222084,7.845204930202343,56.94603177,0.049638458,0.6011835796296092,0.054143807,CCCNCCC,7.744396371586257,363.2361847341673,3.509483598794668,0.1340542077379327,21.05857927453312,0.038329426,0,101.193,66.93995512941248
+0.5636368453952603,0.179544976142095,3.47,0.3690058944902549,0.155645635758725,6,0.0114776248362427,343.09428952305115,16.274,0.039386418,1.9839967681009096,0.9779029312198916,2,0.007762737,126.1288446690254,128.26800000000003,0.03471237,2.8910583145364237,0.00031249,309.2668755634404,0.1961149980581544,335.6699302050069,0.9289069463985662,6.645156693528163,16.439012780097528,0.0201668489577573,0.2808014764448786,0.0288928865303643,CCC[N+](C)(C)C,6.539401016824371,393.4086134637847,3.704005240505737,0.044,3.8468917609488855,0.009551595,1,102.20099999999998,19.352856553932213
+0.3857580385061702,0.7728492985859193,4.906499999999999,0.3551298321445236,0.8099919669590523,8,0.038538117,688.0072011360504,23.529,0.080701114,2.405722759643499,0.8406579740843212,4,0.003817821,239.05019810353372,161.51600000000005,0.1306391458991357,2.336936178614116,0.001341148,362.2176679705957,0.5904882112917719,582.3413614074086,0.9283452063505266,8.237792926,54.172221655832416,0.0341011440480252,0.3043724095985786,0.102824090996657,CCC[N+](C)(C)CCC,8.174093788859349,541.9316371772993,4.552545422620833,0.1714409519338912,54.73905305425738,0.07955884,1,130.255,99.9342654980362
+0.161426993344127,1.2113024776631225,20.5191,0.1219626223261481,1.4084755470605053,17,0.003682575,5437.465596248244,65.15699999999998,0.1767116162794818,4.66196527346434,0.94915579855551,11,0.001509773,649.9227488377907,312.1272000000001,0.066626494,3.6353851255548415,0.000303981,604.6283926306912,0.5296309826246555,5164.931578812639,0.9920938128381004,14.76384682146246,468.3310841984431,0.039064473,0.6822351653279981,0.029350024,CCC[N+](C)(C)CCCCCC[N+](C)(C)CCC,14.335667908936074,1281.7876805657174,6.261020732,0.2150333927556364,108.67271534950528,0.019225327,2,258.4939999999999,502.2214397841951
+0.4178599368221173,0.3552106583358018,4.608428571428571,0.5312442975425316,0.4674456604252262,10,0.0312317745381595,989.0253081191788,30.83542857142857,0.041158546,2.6436830451083884,0.7109519071965742,6,0.001375406,524.1262632479508,195.02742857142863,0.0351193858102492,3.2393471005540757,0.000211309,412.3064455874687,0.50570375,700.2470004269135,0.8450872964453645,8.565127815637352,60.34052867017027,0.077874195,0.1409255660812201,0.0512984792601516,CCC[N+](C)(CCC)CCC,8.342079899791212,676.9896983216312,6.905705078508502,0.1279897955116023,49.12744662894912,0.061449116,1,158.30899999999997,42.18795219382073
+0.6152054536585625,0.4384018450721401,4.7025,0.6662773974808021,0.7071061795342946,12,0.039395094,1237.746914118611,24.106,0.000146846,2.8556114366925343,0.8111632920604981,8,0.000996987,819.5765168704963,228.5840000000001,0.0337568446418123,1.0446117440358478,0.000258386,463.5297860019085,0.7725416565813736,982.0769601,0.7433643706165507,8.953428439276063,116.17574550165487,0.1986819374587291,0.079481415,0.0439530281152591,CCC[N+](CCC)(CCC)CCC,8.063756537673218,793.0080154839508,7.989733163722588,0.048,23.002548447403967,0.1888337480602051,1,186.363,139.49088876426515
+0.2405869535422866,0.6658115570345118,24.01923529411765,0.1882532894589508,0.7733939531254007,25,0.003270778,9554.513461935798,107.67858823529411,0.1413101038089135,5.242557242897755,0.9468615022943832,19,0.000529821,1789.9493140485918,445.8141176470589,0.031744175,7.687341815599758,2.4494302446808462e-05,796.2431362919713,0.6221998612755028,9047.83092947074,0.9819717073330606,16.746165681448378,554.3019062900971,0.038885783,0.5438699415248164,0.016779959,CCC[N+](CCC)(CCC)CCCCCC[N+](CCC)(CCC)CCC,16.348752284780765,1880.7425646293748,8.879359769140066,0.2647266919924947,71.84777031237603,0.023358086,2,370.71000000000015,591.2510854160618
+0.1559279075228334,0.0,49.838,0.1266247588081998,0.0,38,0.0,29143.55922988156,164.969,0.0,7.398093257552665,0.9581761748995442,30,0.000259648,3690.2961582962384,663.1360000000002,0.0,0.0,0.0,1128.5261817134574,0.0,27924.66410584622,0.9919506895288522,23.777642877711827,0.0,0.0,0.6699857349632072,0.0,CCC[N+](CCC)(CCC)CCCCCC[N+](CCC)(CCC)CCCCCC[N+](CCC)(CCC)CCC,23.6259149267124,3192.9138673324496,10.437862418047896,0.0,0.0,0.0,3,555.0570000000004,0.0
+0.2610367104337261,0.0,20.616,0.2204229832738621,0.0,24,0.0,8075.300575746836,100.096,0.0,4.929001733896992,0.9257842382197596,18,0.000520109,1779.9818437392544,429.4080000000001,0.0,0.0,0.0,775.0888380894261,0.0,7475.985991913371,0.9754043820101748,15.802095996417696,0.0,0.0,0.4822984208294176,0.0,CCC[N+](CCC)(CCC)CCCCC[N+](CCC)(CCC)CCC,15.743090907751064,1785.4692303371228,9.18570501,0.0,0.0,0.0,2,356.6830000000001,0.0
+0.4459088606498952,0.5587445509156531,10.5628125,0.3443206597540318,0.7176470831164479,19,0.016723466,3729.784944910812,77.06149999999998,0.1249236755340409,3.710289410921375,0.92517885725762,13,0.000730116,1272.2622176352131,334.1575000000001,0.0516913948864652,15.078661170647564,5.176918523119815e-05,614.6846793348208,0.7865925213307274,3447.414234039666,0.9376854513966766,12.122240514982044,322.1702020982385,0.081742635,0.3043696552798727,0.043699007,CCC[N+](CCC)(CCC)CCC[Si](OC)(OC)OC,11.613900106966955,1254.777500268195,8.012567389208849,0.2124282231719743,85.36504688211926,0.036166738,1,306.543,288.9562729443005
+0.2253514718795241,0.5701047154944606,16.12777777777778,0.1992262345201848,0.5039801078860835,29,0.002403211,5724.1921678894105,100.45444444444443,0.0548658809866897,4.097769948856257,0.9172814945500914,6,0.000806866,1138.5761101282203,396.9671111111112,0.0222603622222537,7.539847672072471,3.4001317103377467e-05,642.8953343682022,0.4767351921432667,5250.59783,0.9798778408755304,13.739904502378543,179.3189668965868,0.0236444182353607,0.5199803008863569,0.0119393893704328,CCC[N+]1(C(C)C)CC2C3C=CC(C2C1)C1C[N+](CCC)(C(C)C)CC31,12.987347788634514,1985.3356355578508,7.361605247596966,0.1545951303275354,42.59611188615755,0.01054472,2,360.63000000000017,172.0434301287979
+0.127836414,1.1768013395526296,27.634,0.081261007,1.2201351358924992,24,0.001245174,8740.542378642853,84.33599999999998,0.1532206572153688,5.257160576497168,0.973758382,8,0.001432189,701.6840006993499,373.40960000000007,0.0421208819318549,3.610357802567762,0.000282474,670.3099167206794,0.8813386371077284,8515.267715224676,0.9965547334367256,18.14705216681837,550.4034356822068,0.0158091759250191,0.778100584,0.0165457397847391,CCC[N+]1(C)CCC(CCCC2CC[N+](C)(CCC)CC2)CC1,17.99176068966036,1735.8879687157428,5.951682165096518,0.042753245,111.56709856686236,0.0109646499575471,2,324.5970000000001,610.8374549146431
+0.3183276173483599,0.7170035870399334,9.686600000000002,0.2101865886648128,0.881925417,17,0.0123086743935463,2184.3435831307274,57.03574999999999,0.091364888,3.227370513575764,0.952628283,3,0.002177325,451.6078862583759,256.5844000000001,0.09062317,2.0660780592829577,0.000400264,473.7935501096761,0.5754173302982776,2084.323857856973,0.9762169822349096,11.022487431980672,148.48145579356418,0.038992335,0.50963546,0.051676862,CCC[N+]1(C)CCC([N+]2(C)CCCC2)CC1,10.714816559857825,1187.3576383270415,5.293755925917256,0.1821379696823385,77.55324909056647,0.0305954947210435,2,226.4079999999999,194.24126729089937
+0.473549769236893,0.2785658853184605,4.290888888888889,0.3311974656796819,0.2401946027860428,9,0.018184908,545.0037956579613,25.86233333333333,0.043927323,2.1923934142355748,0.9323718638318942,2,0.005288825,179.55580059830217,150.98133333333337,0.066978155,3.968493002323665,0.000804403,338.8209338269263,0.316376893,508.7196096652556,0.94205211109866,7.557696006998656,24.94262091906956,0.026134823,0.3229169672785667,0.050153443,CCC[N+]1(C)CCCC1,7.412382343379499,579.8316127574528,4.284976137781268,0.1302032599011634,21.70675308977013,0.0410290284630814,1,128.239,40.30895065861118
+0.4758406085606417,0.415132855147212,4.611,0.3532444268668918,0.5017112121754498,10,0.030986556,667.0175716425236,30.254,0.057122044,2.306538702873964,0.9201892789473484,2,0.004066734,232.4725094247712,167.14285714285717,0.089719137,3.9168093595189664,0.000724258,356.46951004419867,0.2803461120906432,615.1829343467718,0.9319186181233629,7.8272023983946175,43.47714249685061,0.041881086,0.3001554246362914,0.076065087,CCC[N+]1(C)CCCCC1,7.762457199651027,662.0461524,4.665161310092067,0.1971884005364485,35.19337115099557,0.048031942,1,142.26599999999996,64.37797757809344
+0.4704955444167096,0.3280699781808561,4.690833333333334,0.3203498034154752,0.4103098827944588,10,0.019502344,688.4931020615694,28.759833333333333,0.040132743,2.3272575494797376,0.9361862618336874,2,0.00435234,218.8312263324441,163.5546666666667,0.072278863,3.026748429824723,0.000590432,354.2504112104122,0.3836794937145435,644.9010475375593,0.9454943856436212,7.895672706367907,34.588646383800125,0.053155017,0.3380510052187422,0.0551001702058099,CCC[N+]1(C)CCNCC1,7.815753363930462,626.1007377093982,4.45692711,0.1541370241772591,28.021942667947386,0.027761012,1,143.254,42.91994631
+0.3933463044575341,0.6214480853972961,5.344833333333333,0.4476331826813801,0.6464603958859301,15,0.0272439533515813,1322.949667442161,48.96966666666666,0.056306551,2.727935655504331,0.764343993,3,0.001318754,588.7190280468205,223.40666666666675,0.051761164,4.822814184875295,0.000222482,430.1313336440202,0.3035299540202244,1012.0247040903084,0.891945766,8.689969802814202,72.97312065932063,0.056923344,0.1967222566054743,0.057576483,CCC[N+]1(C2CCCCC2)CCCC1,8.560569770957022,1002.9595268104964,6.7624428131546965,0.2560590209741167,55.26470439046575,0.058450322262715,1,196.358,105.2674883729818
+0.4255490095228283,0.5539934097834402,6.39435,0.420352034,0.6516549993861049,17,0.01801654,1744.3620329267949,58.58675000000001,0.04708409,2.9576839260098957,0.8315310656098982,3,0.001150123,731.4564959373959,256.66240000000005,0.0425677040666877,2.6962733283952884,0.000183235,468.74517961546,0.4082671846751143,1451.4413434237272,0.9062899223238148,9.360184436452975,56.85350654639474,0.044960549,0.2163062417023974,0.0402262144922837,CCC[N+]1(C2CCCCCCC2)CCCC1,8.844288180779847,1179.076798310375,6.936802700291599,0.2003772442170091,54.36625348081745,0.06702681,1,224.41199999999992,137.9147760657267
+0.330393066,0.5998935611636195,9.809,0.2647994378195573,1.089774088401113,19,0.0146097743799939,2626.323112945473,67.30685714285713,0.075421402,3.351799101020157,0.91556976,5,0.001358771,687.8735171717348,289.9017142857144,0.077799543,2.36509691973642,0.000215431,512.7054024084365,0.518368813,2406.234122394399,0.9628604794731392,11.163748608278755,156.18694225704638,0.063526922,0.4151992918374795,0.050670596,CCC[N+]1(CC)CCC([N+]2(CC)CCCC2)CC1,10.475244140521156,1379.975504195154,6.216152783930518,0.1617738406238967,91.98464037974028,0.046477582,2,254.46199999999988,206.57399724153865
+0.3094095374049753,0.6213573506304642,10.825,0.3025219832979373,0.691719992,21,0.0125925555642939,3401.0944837848533,76.99924999999999,0.0544450493839456,3.615587516226846,0.8715369789897173,7,0.000861073,1024.3343246445445,323.41480000000007,0.053912228,3.993205377524314,0.000122208,572.6953089497491,0.4817263825765961,2962.611708823096,0.9522779020938992,12.07502416723534,141.66625693604175,0.075034343,0.355341077,0.038583343,CCC[N+]1(CCC)CCC([N+]2(CCC)CCCC2)CC1,11.516596030770572,1536.4074201136457,7.290386613095672,0.1819235004060816,96.88338170195216,0.061131203,2,282.516,221.83974887251244
+0.497959257394193,0.2636006727953825,5.027666666666667,0.3194226194147005,0.2943592735287856,12,0.00961259,731.6190169797796,34.720666666666666,0.0386941323502451,2.3352803350666798,0.9821088172170724,2,0.004225993,232.84635468825996,173.18933333333337,0.0362627,2.135805721696584,0.000195302,362.7643867383124,0.020282936,718.7064113735179,0.947162712640526,8.023520893720445,30.81607678466764,0.027054806,0.3421928888227289,0.027560553,CCC[N+]12CCC(CC1)CC2,7.9966642349064765,714.1942914917457,4.628280719167189,0.090588201,9.719921546,0.005741287,1,154.277,34.34007166367575
+0.494152097,0.0,5.064,0.2893409829228147,0.0,12,0.0,761.3179617572844,31.299,0.0,2.361664575779214,0.9856198176940218,2,0.004474385,220.2804873716465,170.16800000000003,0.0,0.0,0.0,364.00499136669055,0.0,750.3700706743989,0.9572260942960444,7.894994787205373,0.0,0.0,0.3825939332323108,0.0,CCC[N+]12CCN(CC1)CC2,7.489528033369166,676.2709529,4.598433043526949,0.0,0.0,0.0,1,155.265,0.0
+0.3483119850995833,0.7670657176656877,8.937230769230771,0.2548540511689968,0.7565118756979975,17,0.0156194187619553,1923.3951535188617,58.865,0.096446033,3.118266137542052,0.9262788323310924,4,0.001978304,482.97787067044777,223.17415384615396,0.09143532,6.924898076567738,0.000386446,457.2073263981223,0.3544254315961238,1784.9968055697705,0.9651863434559032,10.432511921400648,140.7408389808413,0.053304853,0.4323586082870407,0.0567518172970036,CCC[n+]1ccn(Cc2ccccc2)c1C,10.215016781303303,1139.163468,5.495886584355289,0.1504259828997693,76.52686211568363,0.0309201180124837,1,215.32,179.27486026413484
+0.4661598145323598,0.2595320786401658,1.4914999999999998,0.2540036156569079,0.3449535784284387,2,0.003578372,63.08311185295884,4.755,0.004915514,1.2209473277706828,0.8770245334000414,0,0.054861613,16.01099825828005,57.372000000000014,0.0218462915626065,1.690996902036602,0.002168169,204.34133228658885,0.1849391640162931,55.32560365237195,0.9671006846787098,3.906194237382048,0.9057457495193936,0.080460582,0.423119586005216,0.0136243965452566,CCN,3.771890872528707,113.26473935839904,2.4287439697622952,0.1240000000000023,0.6294066359496879,0.000184284,0,45.085,0.8059864277449833
+0.5431622792534371,0.2240759470466904,3.224222222222222,0.5771569982441878,0.2894167124778118,8,0.043198132,509.2154164449642,26.66733333333333,0.0182382842338872,2.150185748420687,0.7741472157846698,3,0.002661208,292.7968867635537,158.04977777777782,0.0300099871750887,2.754242016136042,0.000339432,345.7755172993598,0.3210820257076297,393.1686687296085,0.8134759938795982,6.491421297456069,24.91193299322265,0.088551264,0.1042999946237825,0.057275895,CCN(C(C)C)C(C)C,6.186007432460012,486.9338249216428,5.6094331135534965,0.1344104640253332,19.52646876870748,0.066349842,0,129.247,26.314923317696685
+0.3501323482235103,0.2438172294928928,3.1218571428571424,0.4693285969415996,0.2916453527584736,6,0.027514446,369.9982093240152,13.861714285714283,0.0259882514793256,1.986086636617268,0.6902827134779858,3,0.004050139,173.63410750645764,124.74628571428572,0.024992383,3.0808626860518338,0.000672902,311.6718247192791,0.2714385740476695,254.82407086688727,0.8812749500477045,6.306465799,15.592768286279064,0.038268025,0.1898466160903575,0.048250241,CCN(CC)CC,6.223987007436752,333.9128722017154,5.207187292428536,0.1402179062191763,19.707449442950377,0.0570006281531,0,101.193,16.876738741699935
+0.2266159801447429,0.5899045172902181,13.2639,0.1761739921537235,0.6208887490559366,14,0.006958566,2953.4334230491663,52.83874999999998,0.1574733089904684,3.8053861985941295,0.9313115970290596,10,0.001836124,511.93025957773744,254.5628,0.06369774,9.787429420771003,0.000192666,525.6854366839013,0.314510329,2754.620012748018,0.9837563333312428,11.72802887057244,253.89274636536635,0.0429640995558078,0.5676243901825527,0.033730987,CCN(CC)CCCCCN(CC)CC,11.326997805058417,915.6911821402692,5.958439629689267,0.184993405,45.91036721516832,0.027283401,0,214.397,283.64898406704816
+0.3326989223650146,0.522918705,3.6308,0.4150221024056107,0.5564652107662537,7,0.040280918,533.5118665,21.0,0.064441913,2.2162658362082768,0.7308085540942835,4,0.003466302,218.63055918290607,137.1664,0.074989052,4.181808509883237,0.000828427,332.6004968077556,0.3319579806592222,390.4116128723519,0.9049575301843468,6.903967191112384,43.11635738881152,0.066358233,0.2394421042466502,0.084770105,CCN(CC)CCN,6.717332171,418.46443851774274,5.508379417156791,0.1908565953798853,33.30603642,0.064431156,0,116.208,51.19162424806424
+0.4041142201350036,0.2274125304269707,3.063,0.4699329661343467,0.2650620608817932,7,0.0301503267516379,469.1844635983539,21.33333333333333,0.016021832176726,2.1068551801743864,0.7480066842908015,4,0.003466091,220.2847677030724,133.24266666666668,0.036099698,2.339261965483268,0.00064834,319.9334507493323,0.2822505332188973,350.98371649526035,0.8804524934460236,6.296092952789966,8.751675383549294,0.0289884474008075,0.1799003555769119,0.0552935070476102,CCN(CC)CCO,6.182248126657751,394.6634886331917,5.268797425725396,0.1563358208757312,24.456431669864383,0.064007145,0,117.192,30.905219185906656
+0.1803311424606156,0.2268931528919467,17.67435,0.4147787505374487,0.2584504147724805,36,0.002603548,8400.617473341523,141.64775000000003,0.0104767408498153,4.490323255682676,0.7145835693219273,8,0.000205139,3484.2084457327446,424.9568000000001,0.005732411,5.331481254440356,4.333333263259896e-06,756.0918617868834,0.1296942219901634,6002.556905254913,0.9099006009010668,15.363856910967076,67.89899886220967,0.0166473306165052,0.2267758029673077,0.005718927,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,15.269121837279618,2406.6534849980644,11.670837112954263,0.1861509065247887,42.262472965045966,0.008414547,0,443.5670000000002,51.853922487527896
+0.4072530409397975,0.394454277,3.18425,0.4825259215364172,0.4245423767170576,8,0.040456889,615.0207847291831,26.1535,0.082343764,2.256370558645976,0.7295495559215939,5,0.002538065,293.73948134748287,142.12960000000004,0.0550008199238494,5.985678597342531,0.000530887,331.59807037026064,0.4005421603050582,449.2521314300885,0.8718588047266908,6.627774437203783,56.48943219494744,0.04393911,0.1765247842225427,0.073445216,CCN(CCO)CCO,6.5251664013814645,415.7354554532088,5.395983302069459,0.2696201772864899,31.70774489480734,0.06770566,0,133.19099999999997,62.94739701206683
+0.2607489391690904,0.1337807260431169,4.634666666666667,0.5031218885532268,0.093440269,11,0.0263669181384681,703.3466932202574,33.80233333333334,0.0365545523029042,2.2147711962908927,0.6633827,2,0.001890092,352.2916288750821,147.7306666666667,0.031277167,1.1998234197441455,0.000145446,341.5070286,0.1779984010457194,467.1283788222311,0.8625280231329526,7.597488881905174,33.499762966253016,0.0370228007925547,0.1681088251853534,0.0471015944196618,CCN1C=CN(C)C1C(=O)[O-],7.505326245,523.5140654,5.301848969019656,0.1540678061403134,17.32907391750405,0.0181494550003993,-1,155.177,34.47853393910393
+0.3556915983147819,0.0,3.692,0.4133088600264682,0.0,8,0.0,397.4524309742636,24.0,0.0,1.9309383073722264,0.7098112980383361,1,0.004320988,164.27061116072147,117.00000000000004,0.0,0.0,0.0,303.4878051611189,0.0,282.11622593833425,0.9105908994842972,6.347262737590118,0.0,0.0,0.2290909492389396,0.0,CCN1CCCC1=O,6.193515835884861,409.8986980130193,4.307000900686989,0.0,0.0,0.0,0,113.16,0.0
+0.3323428342432972,0.4059039073395461,3.7266,0.3010867802064868,0.4610447342198678,8,0.0130909813670656,435.3637243588165,20.649,0.0376939566140076,2.016516771979265,0.8362070982390637,1,0.006452471,130.0159188118615,126.50720000000004,0.054530934,2.9620326332603804,0.000319042,309.4431215063631,0.226372703367271,363.6318224849885,0.952681186,6.679649497541507,27.208184039712705,0.06410214,0.3546945074976038,0.039672854,CCN1CCNCC1,6.583697703090989,422.73964020597606,4.462409946222522,0.1703530451738408,8.729562331865282,0.0177464326795467,0,114.192,16.36384908893116
+0.3143969902134012,0.180051449432131,2.5965000000000003,0.2190929536600526,0.1131863548009515,3,0.0169794904291614,126.77911615480689,7.0,0.045194104,1.5030627426587055,0.8920208830084093,1,0.036154914,27.055168007348243,74.30800000000002,0.1353248776836701,1.0969520138922206,0.0115489637047187,234.56972245179588,0.1401302508506376,113.4985672444517,0.9726397259742516,5.264104846083272,9.568268930245708,0.0232317138502548,0.4957942397693017,0.075378631,CCNC,5.124765796009987,176.2792856,2.8885684229818525,0.0312409987036265,7.460095919330465,0.04274003,0,59.112,13.95363897937085
+0.4896209636044482,0.4040579296786423,4.9386,0.5177720974828898,0.5181049024477979,16,0.051862209,1353.2219748368668,53.652,0.038454462772843,2.7533435587151707,0.7611577786085187,3,0.001127353,697.1285804886902,218.9712000000001,0.050294617,1.4985526259205753,0.000265401,438.9965965439707,0.4901547459877219,1033.0847265824868,0.849701045,8.920932617807614,43.52748178481991,0.0161648974167431,0.1496126858624495,0.085032346,CCNC1(c2ccccc2)CCCCC1,8.815848090384069,1008.347890102972,7.308412319283195,0.1459950684098639,93.46756862001666,0.075406805,0,203.329,133.0924949040321
+0.4477082416981346,0.0,2.294,0.2954683933903334,0.0,4,0.0,170.96211839162234,11.61,0.0,1.5864564067283922,0.8566891585510176,2,0.0169594728771706,50.513902451780616,77.24000000000002,0.0,0.0,0.0,239.9411393,0.0,146.46139334901838,0.9553525153090534,5.164428744,0.0,0.0,0.3592014935847751,0.0,CCNC=O,5.096414092008811,185.58073480446816,2.840425369277336,0.0,0.0,0.0,0,73.09499999999998,0.0
+0.2594418090407169,0.269902634,3.9325,0.1458409114974101,0.2790998905053978,4,0.004807473,238.7251337430057,8.61,0.0441581379286052,1.8402441009910029,0.9317402051909346,2,0.0279457609385855,34.35871829801678,91.21800000000002,0.069871275,2.864783073043526,0.004958921,269.65699952199657,0.2951222152329076,222.5715872713742,0.98875932095639,6.422679520524426,14.02659665145255,0.0223827455488588,0.6292259984868731,0.032593281,CCNCC,6.413482263612206,221.6906273031632,2.724917274868341,0.1348628933398663,5.735183696,0.0101080951392488,0,73.139,15.48220040615908
+0.2815565399292712,0.476819933,6.141250000000001,0.187636163329819,0.5101992473719336,7,0.009918426,669.6035193264302,21.48675,0.097865866,2.477112231158923,0.9318138412288288,4,0.007804685,122.53298761714204,141.3666,0.090184901,3.786220300103704,0.001289996,346.99466299094286,0.2709254386085666,624.0700133595582,0.9809886189444912,8.265040951686967,66.23690511026588,0.075147856,0.5488538901276827,0.048534777,CCNCCC(C)C,8.163334868914163,464.69550564539895,4.078245069,0.1135307887755575,19.72319003228399,0.0272172980137358,0,115.22,65.68146793827758
+0.2494186916634068,0.503281152,6.430263157894736,0.1644421539893504,0.5606983593489796,7,0.00930742,685.2404834520954,21.986052631578943,0.1112981704933287,2.486656252178519,0.9419790874075352,4,0.008875048,109.24061706035808,137.3884210526316,0.092497043,4.601124207221568,0.001493528,342.92404420221663,0.3091408773744329,645.5327826996885,0.9851651814206044,8.305384351125166,74.12816908041975,0.075463869,0.5950958868855731,0.04818418,CCNCCN(C)C,8.168275486467131,426.9546635134158,3.887642329,0.1751433445373635,18.97637219999137,0.024736702,0,116.208,71.84268407676645
+0.171497587617955,0.7772242875273114,7.998950000000001,0.1205616418814072,0.7939046156825436,7,0.0108324737262256,832.8191916138261,20.9245,0.1618001772722863,2.705344381423365,0.9324612256495832,5,0.0122100634679844,93.13983908053254,137.20640000000006,0.1503526163978597,4.269501621,0.005402032,354.3044032,0.642400467,781.1521819094579,0.99017908,9.344432723465758,106.94417469047876,0.040531358,0.6951303499735182,0.069949532,CCNCCNCC,9.295011345673988,404.46443851774274,3.6454088527601383,0.1618611750853198,40.71877067617084,0.046439544,0,116.208,133.73708978389195
+0.3300786632507334,0.1782340229418019,5.234999999999999,0.4518939377372705,0.2870047382690482,11,0.0157224097857624,1085.5493488299892,39.425625,0.0307344862722969,2.583092378,0.7162220295541049,6,0.001474443,490.5122206232824,196.41800000000003,0.02312573466242,4.843686658209842,0.000186134,410.5953873678833,0.4430998043999225,776.6809014293779,0.8913756219174884,8.276537934158581,36.65340850988159,0.03348625,0.1947984201546491,0.031530549,CCOC(C[N+](C)(C)C)OCC,7.782970432140761,655.0692834285403,6.629556523869045,0.1491710427663493,38.06268487090424,0.03771098,1,176.27999999999997,33.60879807393933
+0.4145375348071279,0.4183838100447367,16.98309836065574,0.297516778,0.4568672757463182,26,0.003070352,6833.746502448122,103.725655737705,0.028625179,4.368166199828642,0.9512604192030556,14,0.000468233,2032.2498715008023,394.7433442622952,0.0132185003005335,6.889347980394673,1.4392091359659662e-05,767.3621436865947,0.5050053791431706,6499.958604089772,0.954661611,14.236609432920652,100.41063580313131,0.047316121,0.365701950935862,0.00977485,CCO[Si](OCC)(OCC)c1ccc([Si](OCC)(OCC)OCC)cc1,13.020301525768335,1410.219487808096,9.097429903361595,0.2661799517795715,40.62861778391546,0.0251146036503263,0,402.63600000000025,171.54421147719003
+0.4828721632778627,0.2661593264810271,3.345,0.5344513474614885,0.2700177589105985,10,0.021783114,591.758529,32.219,0.0240176991469638,2.169581207328057,0.730987427,1,0.002317989,315.412537699596,167.14000000000004,0.023458834,3.820377268785677,1.9055066896258525e-05,349.825381987616,0.048355121,432.3086962472058,0.8442175702177179,7.101576027750964,24.80795778631216,0.038435991,0.1293207712978731,0.034408535,CC[C@@H]1CCCC[N+]1(C)C,6.935869716066411,676.5363774175689,5.838862549367232,0.0360000000000013,7.102897461688599,0.010454231,1,142.26599999999996,11.947925027112944
+0.5046278997574893,0.0184759943574466,3.6635,0.5676236971489662,0.1001374779972801,11,0.0295536989608704,727.4566613845632,36.054,0.0395575822735378,2.3113850134939917,0.7385837015219288,2,0.001802007,410.2868947222414,183.77200000000005,0.03582398,2.9252311940298057,0.000196968,371.0869450382978,0.1978540209189319,532.7364969372123,0.821644592,7.379367917,61.58901369609168,0.1120042751848212,0.1134289489328325,0.042779463,CC[C@@H]1CCCC[N@@+]1(C)CC,6.914716474505023,780.4689281222699,5.537104583513158,0.0360000000000013,3.839178376680877,0.073895269,1,156.29299999999995,8.266963857490737
+0.6386876735586202,0.1757774694292224,3.0835384615384616,0.64072637,0.2276579593157671,9,0.048115024,568.2129769264959,29.87207692307692,0.0138542390480805,2.1929467837122125,0.8060043306329128,3,0.002231102,362.8703119823121,178.02215384615388,0.0231713185900435,1.6027009223515822,0.000249814,355.86360709454647,0.3530438395782683,456.6808745479739,0.7642319723771769,6.806878198,26.90675351374661,0.084450533,0.070477393,0.0557149528452837,CC[N+](C)(C(C)C)C(C)C,6.394033560776848,609.1314008240595,5.705605342923144,0.2019511921818458,20.330174720163136,0.064788818,1,144.28199999999998,24.454644121812407
+0.7560062532892856,0.0,2.258,0.5801496120042822,0.0,5,0.0,199.01308844607743,10.755,0.0,1.7050049679381722,0.9958168038748458,1,0.008624974,115.45736604576572,111.29600000000002,0.0,0.0,0.0,280.4918439034797,0.0,198.18057766563484,0.8145099309961058,5.550912584431501,0.0,0.0,0.1052115574436572,0.0,CC[N+](C)(C)C,5.52916421223614,313.68235258373494,3.716298619255132,0.0,0.0,0.0,1,88.17399999999999,0.0
+0.4801968067476783,0.4167395976982025,4.90625,0.3521533398276953,0.4509192499089993,11,0.023324816,810.1136990228117,34.554,0.0504371006679153,2.4225648848977133,0.9198064117318552,2,0.003293963,281.5207327268614,183.79400000000004,0.070403938,1.1033098940491777,0.000297438,374.13347859197154,0.3907423180804,743.6719189315453,0.933664859699176,7.785299402252322,62.30911960119194,0.089806231,0.2974166553667302,0.060941841,CC[N+](C)(C)C1CCCCC1,7.664635287495511,732.4689281222699,4.786554366777737,0.1895995780585957,27.5227847083434,0.037632786,1,156.29299999999995,45.13972620563136
+0.6081158287776381,0.5002467363766943,2.61625,0.5630031665440111,0.7536227591664775,6,0.087036483,300.91357240718423,14.9625,0.031259533,1.8787209827777744,0.8360869224921865,2,0.005341053,167.76843634032738,128.16600000000005,0.086302628,1.861582710925055,0.001847144,302.3519183820639,0.4481341436529716,252.97349693044083,0.8114423619555087,5.992695100932842,12.68866893472084,0.018513868,0.1332223354085485,0.1304353413936215,CC[N+](C)(C)CC,5.701751953702599,387.4477134810925,4.193660133043444,0.260053840579214,32.70895391556225,0.1098252280643241,1,102.20099999999998,44.083979211847634
+0.1286710729119106,0.7530048912941166,25.698444444444444,0.071102303,0.7869453307143234,17,0.001110966,6605.109028290503,67.91844444444443,0.1509817056134192,5.118508277025134,0.98194021849879,11,0.002183907,463.2030845649159,312.13600000000014,0.0400266646283564,3.1850815359438163,0.000396458,608.8268351854886,0.5604350732288272,6488.107134553362,0.9973460002280612,15.491656118888953,424.7364574949276,0.0203607350563289,0.803978449,0.0156263894636407,CC[N+](C)(C)CCCCCCCC[N+](C)(C)CC,15.330776443934882,1281.7876805657174,5.181606912973521,0.1906247040070482,75.91531896555499,0.0100333465557096,2,258.4939999999999,455.6856583449408
+0.1367548015719621,0.700483086,23.04361111111111,0.07111731,0.6899091178889921,16,0.000912653,5561.721751595043,59.80561111,0.1147359757855124,4.833634081,0.9844675524159068,10,0.00255762,391.99160926285856,295.26044444444454,0.031795681,3.111166836639408,0.000374923,577.6163254951955,0.5698792887159899,5476.186123052034,0.997388809,15.014696665415675,286.36023877912754,0.0203524660878093,0.8038587273104484,0.0125322873413644,CC[N+](C)(C)CCCCCCC[N+](C)(C)CC,14.918473329822266,1192.975244842022,5.141815301,0.2478741217773915,49.259367592969326,0.00755955,2,244.467,301.4747769267144
+0.1667398233940267,0.700943834,19.010800000000003,0.089636085,0.6633506175476489,15,0.00150784,4344.821987603409,54.149,0.1147632557343325,4.415528692273468,0.9807917550359742,9,0.002588443,385.3839562103577,278.5632000000001,0.0388877609288068,2.774542886712124,0.000365803,547.5556960443128,0.4543519785386684,4261.592461807151,0.9958421123045234,13.76347054018672,253.7628684331843,0.0282555410198171,0.7581948977396605,0.01617362,CC[N+](C)(C)CCCCCC[N+](C)(C)CC,13.527952169812584,1101.1702540899191,5.10149611207282,0.2500099198031995,46.92892751858643,0.008668084,2,230.44,256.8036112020368
+0.2089529904428102,0.2896801119981472,15.2661,0.1171913436656278,0.2639360674859551,14,0.001177488,3294.423267208499,50.96524999999998,0.059376695,3.991182191256081,0.9763643088969948,8,0.002543771,385.04192685309465,261.79760000000005,0.0227581885057876,1.9722410484984552,0.000153282,515.7028037330058,0.3847295144433548,3216.7778125368413,0.993059063,12.371170567602435,107.98879887236562,0.0216468609062932,0.6931004644964529,0.009924687,CC[N+](C)(C)CCCCC[N+](C)(C)CC,12.257674853250558,1014.4348670063948,5.112177292153889,0.21586810788071,20.599976391574742,0.0138639046162457,2,216.41299999999995,120.04800580305005
+0.2561253763450913,0.4001402312722585,11.829666666666666,0.1572797365234275,0.282255051,13,0.002215622,2432.8227923381737,46.372166666666665,0.0559901359582562,3.5674262441610955,0.9610786791731074,7,0.002527502,381.4579074338392,245.1666666666667,0.028605712,2.652490268131557,0.000154539,484.2285319663752,0.319030637,2338.3312222859986,0.987454476442918,11.14618082664719,87.21786354332833,0.0281449833029467,0.6058110413322826,0.013850359255899,CC[N+](C)(C)CCCC[N+](C)(C)CC,10.83129753398304,924.8394003440015,5.238322996667224,0.2417013768176682,20.468902777021157,0.0168472217734848,2,202.386,97.21561497380792
+0.3105364696831859,0.0,8.032,0.2454346504354402,0.0,12,0.0,1633.8576130361323,36.106,0.0,3.053615167581766,0.9045273000683008,6,0.002255649,401.0052721168059,228.66400000000004,0.0,0.0,0.0,448.76973725410943,0.0,1477.8688154156112,0.9694131381230776,9.382810277310313,0.0,0.0,0.4382575991184165,0.0,CC[N+](C)(C)CCC[N+](C)(C)CC,9.238382443646568,840.4640426832674,5.541914402370706,0.0,0.0,0.0,2,188.359,0.0
+0.561168024,0.5432050528547642,3.050625,0.4396095939075014,0.6039653151151536,7,0.038401336,424.0141105632649,23.0,0.040078166,2.037506798099688,0.876754098,3,0.004898483,184.8665345360119,136.89800000000002,0.080544689,2.2289953078577613,0.001117618,315.0200554296896,0.595422938,372.8980609522615,0.8938347013430501,6.560834914136542,20.010955617535096,0.022756629,0.2071689500064855,0.079550418,CC[N+](C)(C)CCO,6.394887214031872,440.6587689043805,4.547066721306564,0.1529836592581064,25.915116323755143,0.069602185,1,118.20000000000002,45.15619172378375
+0.5989127948389525,0.2717117947971552,2.7518,0.6136750668158811,0.332529178480054,7,0.047759938,393.1364768434778,18.445,0.0160135928810042,2.015666929316388,0.7946057355520315,3,0.003340275,240.52810607281305,144.79840000000004,0.028415130462088,0.6406748510521114,0.000496546,322.80160340602305,0.4105717215930399,310.8435708060695,0.7857717202181936,6.233647702,22.045019068428346,0.087449916,0.086017916,0.060701766,CC[N+](C)(CC)CC,6.135990862582427,447.05017321293815,5.225589313063209,0.1861371537334756,20.288208108174825,0.079824956,1,116.228,19.452119116430293
+0.1813219789158586,0.5799414833449351,20.2059,0.1086526545656895,0.5584876767964286,17,0.001940625,5259.952532,63.756999999999984,0.1221664246098118,4.601397756888624,0.9747970072242684,11,0.001732966,566.6321666862125,311.9512000000001,0.0368300921737306,4.327335365586045,0.000149634,589.1917096957752,0.4243732792298754,5127.246385125919,0.993944293,13.951392797204717,311.47718772544766,0.0312941800463904,0.7128785610682261,0.0162965434034202,CC[N+](C)(CC)CCCCCC[N+](C)(CC)CC,13.631971482161422,1257.7876805657174,5.938781593086011,0.233579451,48.80593025,0.0123974156757069,2,258.4939999999999,308.1733894989927
+0.2051997917719509,0.4717565487963178,16.522649999999995,0.1326648821319213,0.4920567252668683,16,0.001915338,4103.126735438155,59.8095,0.064808396,4.1926019946298165,0.9625414584750386,10,0.001785478,542.5986952592364,295.39080000000007,0.0314053449669178,1.911970219015961,0.000155122,557.5915997792965,0.5614480492644393,3950.7667289652127,0.9910593758302344,12.930577983375988,130.10136409843426,0.0213429515536975,0.6577706458577992,0.014059662,CC[N+](C)(CC)CCCCC[N+](C)(CC)CC,12.711362931623224,1168.975244842022,5.832111589260558,0.2141143619657547,41.09264390919279,0.0168166957143398,2,244.467,175.88695562659368
+0.2529693469768322,0.6156438534542285,13.025899999999998,0.172708809022282,0.6084223408141237,15,0.003502224,3094.223349840312,54.5245,0.057378015,3.7748531664418272,0.950519016082746,9,0.001802226,532.3572402614566,278.56720000000007,0.041747237,2.7781842814369067,0.000194701,525.1205819432352,0.5965975871593874,2942.253867357508,0.984755491891674,11.891890712780036,101.79147363543468,0.033103719,0.5744797985837062,0.020396639,CC[N+](C)(CC)CCCC[N+](C)(CC)CC,11.488473387604229,1077.1702540899191,6.062736682660217,0.1759072482872756,46.717802089401374,0.0250385185583186,2,230.44,148.4222775431696
+0.3379527895927897,0.0,9.272,0.2557430134020107,0.0,14,0.0,2160.152983615769,53.848,0.0,3.2985937516642063,0.9244075917125112,8,0.001673305,552.4440334392411,261.96000000000004,0.0,0.0,0.0,492.5896344447265,0.0,1996.8618173148488,0.9667448014321356,10.352817258118682,0.0,0.0,0.4236200257583084,0.0,CC[N+](C)(CC)CCC[N+](C)(CC)CC,5.682789952099407,990.4348670063944,10.07503186046824,0.0,0.0,0.0,2,216.41299999999995,0.0
+0.7449113097099108,0.269425927,2.871444444444444,0.7458012584271487,0.3111860243838891,9,0.084067132,537.0602652,30.024,0.005884422,2.203246042745691,0.8663170281131891,4,0.002176468,399.2101190239602,178.02666666666673,0.016232128,1.2724712409646148,0.000170582,358.8283024396548,0.2969798055948837,464.5138490374759,0.6572824931652294,6.607523472683571,21.44440425402804,0.071718223,0.032963528,0.068504922,CC[N+](CC)(CC)C(C)C,6.050863102,600.0727507980976,5.693026250368052,0.1637342019520899,22.57649762554175,0.049438768,1,144.28199999999998,18.80739930255655
+0.6398485178033392,0.3281426683365689,2.855,0.6766732001418958,0.6659861339466895,8,0.04042193,478.6802640432359,12.529,5.539158177270132e-05,2.131407271910798,0.8164193639635545,4,0.002552414,321.9970356,161.28400000000005,0.0314142524183025,0.3596157646643405,0.000637847,344.8096659954137,1.1731160381250314,382.7927878974723,0.7338648697588388,6.448288112686728,43.639202961687374,0.185992701,0.07363045,0.043838347,CC[N+](CC)(CC)CC,6.094881113440846,486.4218621729723,5.586362688859846,0.1000000000000085,8.544927504,0.1835745905269148,1,130.255,52.24564313919521
+0.1254462522288341,0.69801524,34.69375,0.076020617,0.7157904047513746,23,0.000742618,11974.054059495167,91.439625,0.113592132186469,5.995584960476775,0.982551873711952,17,0.001095375,905.8571629276756,412.5190000000001,0.0248316526691575,3.912375932843595,0.000109821,738.1645713319374,0.4510193232064635,11763.86868023174,0.9970572262961088,18.38379445275279,520.0933672490241,0.0248315308942742,0.7913276608831217,0.009859096,CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC,18.21814594270221,1743.9421442866326,6.418952202632121,0.1115302649508164,88.45761657504322,0.013344088,2,342.6560000000001,504.0982343720991
+0.136986003538241,0.5903108781203837,30.621,0.084265128,0.6529958077204704,22,0.000819719,10148.727161896571,87.37004999999999,0.1338770087216283,5.643637977,0.9797858017287916,16,0.001158043,852.4403084725257,395.69880000000006,0.0226892505125452,5.947709780810049,9.852992034822364e-05,708.9655896152019,0.4363980807070575,9944.706867937328,0.9964003298442964,17.558603487981976,493.57784270901504,0.0223129992238962,0.7706945225503969,0.009224911,CC[N+](CC)(CC)CCCCCCCCC[N+](CC)(CC)CC,17.405166988503485,1650.072429556099,6.477495816126746,0.2448088233704025,75.38176515449736,0.013456733079169,2,328.629,521.1017088
+0.1438687557144437,0.3784678789941742,28.7693,0.086267669,0.4452981768087904,21,0.000804544,9110.821232633132,81.20169999999999,0.152184890888911,5.468559335440265,0.9808556634165704,15,0.001258793,781.9062872,378.7720000000001,0.021933148,5.386568572,7.285385910239614e-05,686.8690480398884,0.4528952912750882,8938.279463331748,0.9962310082949422,16.828512940380968,524.0362092914041,0.0181424521188544,0.7658273190251104,0.009001115,CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC,16.570474856780756,1552.949608752746,6.584297165813237,0.1543087813444176,47.22304516753236,0.009303115,2,314.602,552.5284634351037
+0.1812577699395386,0.5757876007169483,24.35988888888889,0.1072643930702404,0.6883617734479249,20,0.001345731,7406.662959263594,76.04177777777778,0.1157701348632421,5.070881681227437,0.98172259,14,0.001248532,789.7949058,362.0933333333334,0.028469681,2.4867899964799527,7.950392807547991e-05,657.4276660095608,0.4041282831853611,7269.474714769476,0.9941508123982497,15.565752622985237,395.407917,0.031048399,0.7164652890897254,0.0125180348403377,CC[N+](CC)(CC)CCCCCCC[N+](CC)(CC)CC,15.331325120292387,1460.6073345068207,6.355239512,0.1940996307741666,55.09114456345207,0.009944518,2,300.575,359.7928763558339
+0.1858115485867263,0.5482992348628491,21.180833333333336,0.1191800450983363,0.5733879285763607,19,0.00113461,6172.579279715103,63.60233333333332,0.07054072,4.742802981934458,0.9704355,13,0.001324202,733.6804244733776,345.5373333333334,0.0192512597363258,2.945535349433141,3.6270509144588953e-05,627.0591034865398,0.2553672523606076,5987.916670807873,0.9928297056155864,14.648769518883904,227.1420911222475,0.035369925,0.6881658711842303,0.009165433,CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC,14.38133778433128,1365.082432320822,6.813998409311718,0.2821788243098503,30.818376613004894,0.0152172531301159,2,286.54799999999994,179.65932052915014
+0.2150320225181201,0.5959309830043181,17.37457142857143,0.1475665228076645,0.7509558053474783,18,0.001202069,4872.044526,58.10171428571429,0.002816763,4.338208187584463,0.9582997268067128,12,0.001334991,718.3680389500884,328.6251429,0.014998409,3.834793250116478,2.544633165751452e-05,596.7714035357974,0.562164989,4667.309603793411,0.9890180917868056,13.473161711366728,71.96274829304143,0.04463132,0.6255564302103247,0.008117296,CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC,13.23126221927508,1274.4153709586208,6.474771960720049,0.2509293745666482,29.124129064207235,0.0219956315449826,2,272.521,39.97226860388315
+0.2590631733982216,0.4333466963615659,13.488666666666669,0.194831537422991,0.4918780270938657,17,0.002270326,3682.435006102814,58.33344444444443,0.0307067712926911,3.8967780503763927,0.937579902,11,0.001309592,716.6036617228478,312.04088888888896,0.0200496883239551,3.0712031657975003,3.993052974841424e-05,563.6352166,0.1889515787054387,3451.8491175134923,0.9807677861245928,12.443432493473871,77.90598872145841,0.0431679073409279,0.5302421873914527,0.0114047071065608,CC[N+](CC)(CC)CCCC[N+](CC)(CC)CC,12.001174755488488,1180.650831,6.892362559750806,0.2515571260257236,27.72420651414432,0.0225659610772931,2,258.4939999999999,84.29135021142503
+0.3513808751303337,0.4379136057315781,10.1703,0.2657418565128593,0.6204110297309846,16,0.004321047,2686.935782003376,54.5585,0.026758804307939,3.474650009501449,0.9321943790471084,10,0.001308041,713.0223861090533,295.3108000000001,0.022642824,4.032819177337928,3.86058345989449e-05,528.7815297032947,0.4481969083598523,2503.3863190366224,0.9639020477784216,10.876396889936265,65.54423015356346,0.060399951,0.4104075844676739,0.0159823821031605,CC[N+](CC)(CC)CCC[N+](CC)(CC)CC,10.568624625739329,1091.8383947814443,6.592846611154913,0.2666806329676038,27.20101090626465,0.034304139,2,244.467,73.11161870417797
+0.5910814343991225,0.1352864051398891,5.331857142857143,0.5166206037645623,0.4422616194582712,14,0.019097865,1381.646382053905,48.56514285714286,0.0152389591379729,2.7765509268475053,0.900629565,8,0.001264752,712.4190546746402,260.58400000000006,0.0211532714103438,3.223564397185068,6.170726220359903e-05,456.9546839305568,0.6000232830648246,1242.792446150265,0.8554178252133129,8.590092251958401,45.65139298011129,0.067204152,0.1361113121046498,0.0316032847712466,CC[N+](CC)(CC)C[N+](CC)(CC)CC,7.856064254873596,913.2980169458176,6.625684030416047,0.1665515793123329,22.6325380789318,0.044260338,2,216.41299999999995,40.09265494010272
+0.2007012036343976,0.165039584129913,11.598181818181818,0.516012769,0.5242043324093086,30,0.008554925,7652.949007366112,116.68290909090908,0.014160535,4.372372248016398,0.586393811,15,0.000148676,3948.32282779296,484.72436363636376,0.0107468718886833,9.61924020295812,7.368792045083106e-06,745.7695045788543,0.4092099017983555,4486.390184846703,0.8564239248764629,13.12217101218175,108.85292599700362,0.0288039382823863,0.1863212145561289,0.0139891617868619,CC[N+](CC)(CC)Cc1cc(C[N+](CC)(CC)CC)cc(C[N+](CC)(CC)CC)c1,12.728424008042625,2091.546469533645,12.02392502737862,0.2159963268741851,94.60516988126156,0.0173528106994563,3,420.7500000000002,102.04945834059087
+0.4585940376122626,0.1497154167695379,5.860571428571427,0.3449338894105623,0.2615528998419325,14,0.008000752,1313.6716714328788,47.65871428571428,0.0258755806974288,2.775890682381749,0.9138603139359608,5,0.002023618,452.12043907767935,216.74971428571436,0.0282285342353503,1.9287626626204304,0.000129896,423.0957351052881,0.437955117651327,1198.4279895384657,0.9383224383272464,9.445454480843992,52.40513688,0.091244292,0.3007760380934304,0.022530016,CC[N+](CC)(CC)Cc1ccccc1,9.142003257,915.1563659,5.928249567222605,0.2236206700679379,17.788126421839106,0.051329521,1,192.326,44.11974047848389
+0.248915530814603,0.1925265900070572,14.946000000000002,0.1773007960389736,0.2079560955521072,27,0.001824325,4675.338124103058,93.46566666666666,0.032081915,3.8696556225760026,0.953232232300158,4,0.001153259,828.1674789454388,363.3475555555556,0.020326465530981,1.587839735702924,5.647607323732773e-05,593.1046075735771,0.2683436926226192,4457.321121634873,0.984104051,12.921705178880927,80.25208878468705,0.009234019,0.5647402642891706,0.010015818,CC[N+]1(C(C)C)CC2C3C=CC(C2C1)C1C[N+](CC)(C(C)C)CC31,12.531973000241171,1791.6799328871425,6.356481445536082,0.1367098396126485,33.13842764619523,0.0106213161515145,2,332.57600000000014,117.98758827962224
+0.7026895969443036,0.2105119900066147,3.207333333333333,0.7123890071753624,0.3673561522288701,13,0.04967813,785.1261417,40.26933333333333,0.0191559134567828,2.3166333701305004,0.8148734866941097,1,0.001462825,557.1178645747242,216.57333333333335,0.0172578988987963,2.292352129729842,0.000121468,385.6223340651634,0.1727674048857213,636.5946211776277,0.6983883085678434,7.197994783183032,47.06542381411215,0.074666911,0.043777822,0.047830496,CC[N+]1(C)C(C)(C)CCCC1(C)C,6.496904016204065,860.3637999718545,5.980834655839007,0.0523916872116972,9.550371867230782,0.067998529,1,184.347,13.48974094584002
+0.5428909349138684,0.057896492,3.3975,0.5533843702250212,0.090625033,11,0.0152226952561576,661.7778790447599,36.054,0.004943667,2.217270832394664,0.7687940701108369,1,0.002105168,366.16287565066864,183.54,0.0107625386468512,0.8629159790242227,0.000147481,361.00512499561296,0.2812827041328565,508.8302933517836,0.832471982,7.425864397579089,2.386870017191484,0.001649344,0.1122666329776932,0.022899937,CC[N+]1(C)C(C)CCCC1C,7.171292989601925,734.9591531179431,5.787087205176329,0.2120000000000033,13.833815272549032,0.024879533,1,156.29299999999995,18.2997361750316
+0.6206542078010165,0.2943006910455903,3.3155,0.5696259865991447,0.4604003611782699,12,0.0274168394376201,553.0637509552809,34.054,0.0116128236212571,2.1006937382829456,0.892429432,1,0.002851509,314.7847125835917,172.97600000000006,0.0251481144538746,1.006333446099518,0.000285257,349.6001354877982,0.214923905516827,493.8154698671009,0.8204967810133117,7.014683027639246,6.451304960837433,0.001410792,0.102312521068539,0.039491577,CC[N+]1(C)C2CCCC1CC2,6.589450891601532,744.7627165220343,5.041840502955152,0.1760000000000019,18.166528746934745,0.03799242,1,154.277,26.769564723250937
+0.6628645263913399,0.0,3.353,0.624367268,0.0,13,0.0,640.3137941842701,37.02,0.0,2.187147120205004,0.8903407701004653,1,0.002227016,399.7909741526827,188.90400000000005,0.0,0.0,0.0,363.5902858744303,0.0,570.0974766199739,0.7811309205317231,7.334111870567561,0.0,0.0,0.070801904,0.0,CC[N+]1(C)C2CCCC1CCC2,6.840243364939083,786.2621433865198,5.603961300784444,0.0,0.0,0.0,1,168.30399999999997,0.0
+0.5196179845736577,0.4448788007413259,3.837,0.5286768399099456,0.483121345,11,0.0310128303706297,731.1198152301513,34.554,0.035631835,2.3251051306793875,0.7878776243743079,1,0.002052191,384.1308706636465,183.85200000000003,0.038186554,1.545405661941598,3.487671889509818e-05,374.8552046502202,0.0613555370903979,575.0216917140567,0.8466791277034398,7.460395455513801,46.74059638,0.075552924,0.128378330932603,0.051705493,CC[N+]1(C)CC(C)CC(C)C1,7.075994667088715,734.9591531179431,6.181940224822147,0.2820780033962266,15.208685186764294,0.0218520614188122,1,156.29299999999995,20.240480895183584
+0.4765939942088743,0.5351330984703837,4.324000000000001,0.4512227473080991,0.5702355590814135,13,0.0238235275347778,771.5849564333453,38.76833333333334,0.023845922,2.2858247706473045,0.8419668879745029,1,0.002457355,347.32496540931794,186.18400000000003,0.047064535,1.4188333896969698,0.000374274,373.6725423400767,0.3336169493160794,650.3822737,0.8907314416176564,7.619600493043461,16.968143321852434,0.016161945,0.1876455913023922,0.049274443,CC[N+]1(C)CC2CC1CN(C)C2,7.4298246630841875,833.4541091,5.489793841663595,0.1839420198504584,30.99214928820352,0.0489392301966042,1,169.29199999999997,51.22318770665438
+0.6310241271607091,0.1970044221342251,4.3455,0.4934810181563623,0.2609956014014649,16,0.0131052604042558,876.1645967009591,45.548,0.0167868512149254,2.353544425710264,0.9641334371380776,1,0.002234391,431.9926093278392,211.24400000000009,0.019869593,0.988710985733576,9.111804923887324e-05,388.77085689414434,0.05049147,844.9396068543646,0.8693513213259183,7.852595417609362,16.37221369901374,0.0122393775774095,0.1595437428406451,0.0230871604572034,CC[N+]1(C)CC2CC3CC(C2)CC1C3,7.720269357691357,1020.166206175892,4.999199684882129,0.076,12.148775945293153,0.012217208,1,194.342,26.48928369045996
+0.6048986981077812,0.0210357466132551,4.825,0.4753141918261369,0.058859314,15,0.006719463,963.6871839680094,46.303,0.011506193811942,2.448356821988749,0.9677023416479082,1,0.002113782,457.8911088229211,223.24000000000007,0.0106060132807112,0.4229280965327291,3.125129350167646e-05,403.1058267388337,0.1939896276832859,932.5905689573452,0.8797025675845308,8.138742263,13.11377024128467,0.011637801998489,0.1740566703281431,0.0124362555571934,CC[N+]1(C)CC2CCC(C)(C1)C2(C)C,7.991980636737253,1032.9204267931889,5.203911637969207,0.2319999999999993,5.751498992988388,0.002152273,1,196.358,14.764344209485555
+0.6114555745093467,0.1644157559294137,4.038,0.4859327580288364,0.2099603662961555,13,0.019067464,709.1639988,40.220000000000006,0.0236085346878154,2.2665858640512178,0.9530027404046788,1,0.002779839,344.04457844556737,188.95680000000004,0.030887749,0.9009943030280206,0.000208378,368.1352667467183,0.082026966,676.2728387344929,0.8731228439223024,7.522430347115363,16.896147600911405,0.006142171,0.1650161051547077,0.034092315,CC[N+]1(C)CC2CCC(CC2)C1,7.165545647526342,794.2621433865198,4.935692586820582,0.2046874690839678,16.26274835,0.0270862817060013,1,168.30399999999997,34.92536015484795
+0.3190738515642109,0.212391343997825,7.113833333333332,0.2580117663384449,0.1940575074602913,15,0.001946037,1430.6938363372426,46.38466666666667,0.020880525,2.7951344952967347,0.8867349383607207,1,0.002403916,369.0170683447049,223.22000000000008,0.0116957158227776,2.4189161654294598,5.962518223343116e-05,421.8302165391983,0.1344166562083623,1268.6627902136731,0.9661116191381244,9.565404136103965,21.77465526136937,0.0212921416274234,0.4170869695272164,0.007381107,CC[N+]1(C)CC2CCCCCCC2C1,9.468646712,997.4497518061696,5.217069487007649,0.09338094,7.566656969018044,0.014192583,1,196.358,28.80099477722631
+0.5485389090849987,0.3805989218831159,4.29275,0.5515263052021996,0.5450673950466672,15,0.030343476739208,1027.688184853946,49.61425,0.0182903076457302,2.481715327458392,0.8024310343300983,1,0.001426548,565.9821071925824,224.0960000000001,0.0237305367418676,0.6350153682598042,0.00014078,410.49080977235,0.2484127483197518,825.1639644759421,0.8324204978098728,8.239512964408844,20.97433187540989,0.0141140783824286,0.1126872310012631,0.044431103,CC[N+]1(C)CCC(C)C2CC1C2(C)C,7.992752597034936,1036.9204267931889,6.518454197653556,0.1726035920831282,35.31712072,0.029366899,1,196.358,44.66561134229045
+0.1494734763145738,0.5644387224342053,22.804800000000004,0.086205651,0.6146574249363483,22,0.001277879,6635.186268086864,77.59025,0.1025763348931937,4.8042490519975365,0.9780005211434066,6,0.001744735,568.4426948226085,339.7208000000001,0.033638102,2.553686571866697,0.00020722,609.7752355783207,0.5914885982796338,6491.51609,0.9961825593999312,15.790415779108445,295.2227931312789,0.0139439801947252,0.7660299927292948,0.0136843384922436,CC[N+]1(C)CCC(CCCC2CC[N+](C)(CC)CC2)CC1,15.652253693716816,1546.4226717450847,5.258080236627796,0.2169888476396985,67.16583573748558,0.01333034,2,296.543,346.2898311719616
+0.570176779,0.2193226629083455,3.989333333333333,0.4809379947908776,0.1804567535051538,11,0.00829621,693.0826386,36.720666666666666,0.006253783,2.2866786666275982,0.8788175423513724,1,0.00263963,333.09043225815213,183.64,0.009544733,0.7374421012625036,0.000156413,368.8332998606564,0.3294302719253559,608.3198785,0.8765850381734849,7.357889897894288,17.943392710296187,0.0413664911072524,0.1605187398149525,0.0151158500082703,CC[N+]1(C)CCCC(C)(C)C1,7.212891534660838,758.9591531179427,5.132927028902991,0.1261533458401608,5.054305444494266,0.046930724,1,156.29299999999995,18.80924692587082
+0.5960534832630782,0.2384756053071839,2.9926000000000004,0.4697885509651879,0.2717851034798849,8,0.0462678012714236,353.1961939448223,22.8,0.024201872,1.9180270738178884,0.9109292477469496,1,0.005647408,164.9469542889211,134.02720000000005,0.062321799,1.5576647514437216,0.000971733,311.3394751609537,0.2863891905493073,322.3232208493885,0.8780349883188308,6.330487975004249,12.934126236252276,0.0226916928749265,0.181851925012516,0.07881984,CC[N+]1(C)CCCC1,6.201574664885781,495.52446562348166,4.209808523591396,0.1739958620197612,21.375003300742826,0.0597850257222779,1,114.212,30.35610313303887
+0.7164573411140878,0.3171903264697988,2.988666666666667,0.624266303,0.4537411615309883,10,0.038970487,496.5467271073281,31.219000000000005,0.003252072,2.1012456568521185,0.9070820203560808,1,0.002939284,309.39586546439705,167.0586666666667,0.0223610144915997,0.6125921619704021,0.000141718,343.9834549234644,0.31574407142526,450.3355809160876,0.7787359274140354,6.630416866491931,12.087034021723056,0.05436709,0.074006092,0.048407014,CC[N+]1(C)CCCCC1C,6.422708728016541,692.5363774175689,5.112662457664837,0.0589085920916679,16.572672425913932,0.009734106,1,142.26599999999996,8.762996437120313
+0.5962363577481048,0.4010847338540602,3.3523333333333327,0.4391090810577621,0.3950068657425583,9,0.0267424945089825,461.4449093272772,24.944,0.0216863097464977,2.0564158726904096,0.9342309386592742,1,0.004671397,201.1802703248932,146.6986666666667,0.054141222,0.9504565801195426,0.00037217,324.98516298189224,0.037222818,430.4585967265842,0.8961723071893567,6.816932645963475,25.346965346831013,0.076474974,0.2061139477220295,0.0578208418042314,CC[N+]1(C)CCNCC1,6.799894005513388,540.6409147884481,4.158227558979566,0.032221456,16.85902432528536,0.0410779776149519,1,129.227,18.572933587557923
+0.5691925278368012,0.0,2.886,0.651916829,0.0,11,0.0,651.2840197743736,29.299,0.0,2.211635615573609,0.6956947937394085,1,0.001638537,424.5830130062033,183.61600000000004,0.0,0.0,0.0,360.9892451852152,0.0,453.0949018027057,0.7582904772931243,7.024989879708013,0.0,0.0,0.078268587,0.0,CC[N+]1(C)[C@@H](C)CCC[C@H]1C,6.982569034632728,734.9591531179431,6.824605246487538,0.0,0.0,0.0,1,156.29299999999995,0.0
+0.4367717322978166,0.3016798865849333,6.165444444444445,0.41066079,0.2762549348154134,17,0.0172157088004463,1648.6712809293376,58.138333333333335,0.0333407200618808,2.8729539811196667,0.840928951,2,0.001248838,674.0053733713889,256.83822222222227,0.034059923,4.178621806138595,8.369288238547011e-05,462.6207105737216,0.4300337855542409,1382.3547752706472,0.9108738662285364,8.976173730829307,87.57651202777974,0.095230408,0.2245126807778329,0.037015329,CC[N+]1(C2CC(C)CC(C)(C)C2)CCCC1,8.296937953632417,1198.547473297394,6.691642993842801,0.2292023743224731,28.868086314735503,0.0573852422278949,1,224.41199999999992,55.24500385726993
+0.3875484879120559,0.1668764398058083,5.2635,0.3718099117161142,0.1229902750297498,14,0.015896718,1103.297615584603,42.41725,0.0243493613712725,2.577227317639585,0.8246982751033152,2,0.002030822,408.8232200359612,206.51200000000009,0.0448493093503539,1.1650904916953166,0.000182794,401.5667651751935,0.4113285353671612,910.2170754,0.9273268846092012,8.215383436050793,35.49133465670422,0.040193301,0.2643432988367082,0.0396173317401732,CC[N+]1(C2CCCCC2)CCCC1,8.082523451828822,910.7040956404932,5.774011954070646,0.3408694764862309,30.66600434,0.016036841,1,182.331,42.08789177874024
+0.4240359247175346,0.4408569225787728,6.811727272727273,0.3662102648698807,0.469868304,17,0.019737275,1743.0134354938548,57.54363636363637,0.048641074,2.951963113631587,0.8832477342572201,2,0.001400674,633.3190047,256.5156363636365,0.052537396861063,3.736401658631532,0.00012142,463.32288139732594,0.3423015980987742,1535.820492286037,0.9290873377820952,9.458285618,111.58520474602908,0.091888211,0.275810437530928,0.047929121,CC[N+]1(C2CCCCCCC2)CCC(C)C1,9.223560831102413,1205.5670233060478,6.64150056,0.1945994827271833,45.177908964432206,0.0541629237668515,1,224.41199999999992,83.39937285062832
+0.4653621209199102,0.1540215280057149,6.10525,0.3714367164939783,0.2641813255319804,16,0.0103965077896925,1456.608950512978,52.60104999999997,0.034304119,2.803455258673326,0.9005398218831229,2,0.001671903,539.8895425580424,239.89960000000005,0.028926649,2.8332365241470523,0.000129751,436.7455072950829,0.4980172333001929,1310.9801484833752,0.9280569629866756,8.788109879769983,50.79675831291259,0.050806606,0.2677807065954443,0.0252379024068743,CC[N+]1(C2CCCCCCC2)CCCC1,8.491525868649873,1084.444260060785,6.042208744985702,0.2021084857199263,20.771935136007453,0.0462160156251378,1,210.385,68.50940161563547
+0.5539907965899245,0.116499760910917,4.7992,0.5098728885129192,0.1557339490756266,16,0.0102761370167783,1208.9665012625542,53.652,0.0251964824348653,2.6028754641361007,0.8487617539108662,2,0.001384271,616.6139525931947,239.3264000000001,0.015074814683466,3.641720586312672,0.000183996,425.7883689157378,0.4972040824165212,1025.3868834156442,0.8600105668541778,8.164888555253386,12.995843781581652,0.059351616,0.1404190147821261,0.0174889527033673,CC[N+]1(CC)C(C)CCC2CCCCC21,8.081662265918066,1125.4247100521316,6.0522277276594005,0.092523727,26.952825172011455,0.076067088,1,210.385,83.55954734718941
+0.7579670410978575,0.089488002,2.9475,0.7719348375296275,0.2240450890784937,12,0.077768955,677.9100414118509,39.02,0.001299608,2.285434391,0.8555902076549124,2,0.001641212,521.8445650030013,199.90000000000003,0.01391685,1.6630644936843453,3.457749943000304e-05,380.5432232415917,0.3064624063887891,579.4803447,0.6277491001571087,6.990608225,23.051012068022036,0.064651842,0.0258034212311613,0.063242892,CC[N+]1(CC)C(C)CCCC1C,6.342646658324087,796.4545524199905,6.083219063629594,0.1319999999999908,25.07911249232629,0.0231160514970625,1,170.31999999999996,4.0516167742827065
+0.5829823795518764,0.1661848203503552,4.808357142857142,0.5164000179756879,0.2055930279436285,16,0.0201817142466629,1210.441161645111,52.368428571428566,0.018938531,2.6155728813040264,0.8642024290938782,2,0.001388469,623.8063754493495,239.28114285714287,0.0227227032656765,2.801898749499593,0.000102568,427.6446366596624,0.3019935053329109,1044.4841490846406,0.8554577167500445,8.247233954643702,46.50042633443188,0.061233901,0.134365956177698,0.033403813,CC[N+]1(CC)C(C)CC[C@@H]2CCCCC21,8.116836097666189,1125.4247100521316,6.179582083434563,0.1722418802327741,25.19979570719905,0.04498547,1,210.385,35.573381977265164
+0.5572394196718334,0.2308280628105662,4.774714285714286,0.5199958468241285,0.3004057154966271,16,0.03653593,1222.5149940495871,52.673,0.032432773,2.6173060037530957,0.8441288194012201,2,0.001346053,631.8269949,239.26400000000004,0.041610448,0.9481231805644024,0.000167799,427.3907097,0.3250648180953299,1028.4974376906134,0.8512789170719265,8.158611871,77.76751195135826,0.089074611,0.1363899366031792,0.059947064,CC[N+]1(CC)C(C)CC[C@H]2CCCCC21,8.036279970196345,1125.4247100521316,6.310181244217383,0.1323545023250562,46.38847569635261,0.067455012,1,210.385,62.63672406320857
+0.6224995691487316,0.0,4.395,0.5835518832945767,0.0,14,0.0,1073.7063528085946,46.548,0.0,2.565206509344396,0.8479459675093616,2,0.001353328,626.5633642868066,233.74400000000009,0.0,0.0,0.0,427.0340462952751,0.0,910.4449721532316,0.8120758582197557,8.032208544976905,0.0,0.0,0.090137179,0.0,CC[N+]1(CC)CC(C)(C)CC(C)(C)C1,7.03411423,924.6163546,6.521550931518857,0.0,0.0,0.0,1,198.374,0.0
+0.5408538050410122,0.2873299214892503,4.046333333333333,0.5565702132987465,0.527249841,12,0.03723769,862.8769167435522,39.68666666666667,0.0101851918974428,2.4404847607212328,0.7986730956226723,2,0.001676817,479.1065613462568,200.6053333333334,0.033063723,5.749652354,0.00020325,396.74029132837177,0.4671466490997569,686.8920723095092,0.8282864822646941,7.790357993242908,34.32475178392385,0.1027275602844295,0.1134033498163892,0.052767939,CC[N+]1(CC)CC(C)CC(C)C1,7.136495713706194,796.4545524199906,5.878688778,0.0263986531643032,35.45915291917945,0.069282277,1,170.31999999999996,36.25493712276948
+0.6107307197443177,0.4331255145026489,3.725,0.5906428275027731,0.2163607475008651,12,0.099530516,830.4070826247782,39.02,0.015846586,2.406936434334285,0.8402686447057064,2,0.001755186,478.1273071341167,193.0720000000001,0.073855514,2.302165764283416,1.9148376432937312e-05,392.4188684314717,0.1153043017295614,687.8454441462844,0.7896383856832503,7.599140162129322,92.78774550971832,0.2267069931468883,0.1100410464312553,0.1330636934638971,CC[N+]1(CC)CC(C)OC(C)C1,6.9456791425664335,732.4638115476512,6.140396683746548,0.088,55.6926171271648,0.1069062479141554,1,172.29199999999994,10.809072280006149
+0.342976773,0.1555009749968819,11.835333333333333,0.2726308746248769,0.2306490364482607,27,0.0106281041988359,3943.6052375542654,92.73366666666668,0.0284146079530083,3.6105947808662897,0.9268828033591204,4,0.000875665,1071.8702337781206,363.4906666666668,0.05430902,4.349415702,0.000100358,594.4583906959126,0.6275465688013209,3656.2455543210194,0.9613843940718712,12.654154411105802,101.55598508704686,0.032119324,0.4005924759699868,0.0360485289224751,CC[N+]1(CC)CC2C3C(C)=CC(C)(C2C1)C1C[N+](CC)(CC)CC31,12.421217554819362,1849.6799328871427,7.361868141436062,0.2824905111484099,116.7522495413267,0.0129922460194388,2,332.57600000000014,136.29688648802352
+0.2504491069815405,0.3159045037105105,13.499666666666668,0.1822323543479707,0.3469570538842355,25,0.002900869,3843.585281999571,72.01899999999999,0.060456868,3.668158567,0.950220131,4,0.001367936,698.6648732,329.8506666666667,0.034238106,3.44498190091804,0.000125569,561.2949474504347,0.0590919294536922,3654.898804581608,0.9831182116207778,12.483218093686238,112.81270093747828,0.0112232618033218,0.5554426102227236,0.0161720736203599,CC[N+]1(CC)CC2C3C=CC(C2C1)C1C[N+](CC)(CC)CC31,12.327777855558097,1579.924762153233,6.027943088806832,0.214297819763899,43.94692592,0.0241494301644066,2,304.52200000000005,200.3902073385544
+0.4163628124535093,0.5975177416325954,5.335,0.3449640413937228,0.4240647013154515,16,0.0274223889471328,1129.1336722004908,46.61425,0.073014087,2.556229242194981,0.8839067281270678,2,0.002347203,384.6730689657795,207.94800000000004,0.079114048,5.107731824353989,0.000392486,404.1765391231233,0.6677719513120314,1001.6784777792312,0.9357624013177146,8.414289726467368,72.06466439870808,0.0161022989026039,0.3050209273763568,0.067797869,CC[N+]1(CC)CC2C3C=CC(C3)C2C1,7.879692011147258,969.141083701004,5.614585070279606,0.1456021977856063,48.42270516382861,0.05273319,1,192.326,118.66363964148252
+0.5135074642539439,0.1955804341575935,3.97,0.4817312912972222,0.2281700456692554,13,0.0216391752333175,764.9638064458425,41.02,0.009979182,2.301074316785616,0.8482549777370734,2,0.002323601,368.2433501672104,189.58000000000004,0.0318451231199817,0.5436120855520414,0.000275532,373.4973633737761,0.4887842184534015,649.1465413539408,0.875169273,7.537752326043536,6.706614438444888,0.005605287,0.1603312587430714,0.039312251,CC[N+]1(CC)CC2CCC(C2)C1,6.782205069420906,806.2621433865199,5.513605578851525,0.0600000000000022,26.84166283690695,0.0390934576547205,1,168.30399999999997,35.59399925585859
+0.5487983575279828,0.1662251912466977,4.143750000000001,0.5082226794012477,0.4049907384810752,14,0.0242986785018524,869.6402729641112,45.106,0.0135511416701806,2.3790438901668187,0.8653305398625587,2,0.001976095,441.5927163227967,205.43400000000003,0.0309432009746996,0.7233092975225303,0.000234262,389.70223824247927,0.4466939432331267,752.7661340469303,0.8599076301558715,7.557816457,13.251246777417542,0.0115435835737359,0.1411963420252722,0.0409652287311253,CC[N+]1(CC)CC2CCC(CC2)C1,6.891696046621383,857.1943206361665,5.523046170215653,0.27066584564736,31.276134571704524,0.0422117163804111,1,182.331,42.76185860026547
+0.5915794398377348,0.0,4.156,0.5643537089600769,0.0,15,0.0,954.5967021,44.548,0.0,2.429738413783165,0.8643677258110544,2,0.001604454,538.7301893748676,221.78400000000005,0.0,0.0,0.0,400.8234419,0.0,825.1225804,0.8255330951470116,7.821347592966317,0.0,0.0,0.1011045929962478,0.0,CC[N+]1(CC)CC2CCCC1CCC2,6.7337648350051165,985.4497518061696,5.491903411318472,0.0,0.0,0.0,1,196.358,0.0
+0.5375189367459704,0.237237331457453,4.662,0.5375981719164976,0.1624405127666674,16,0.017336059,1193.2596952050897,51.269666666666666,0.0123054645514919,2.5802735400399595,0.8129286362608313,2,0.001268955,640.3708989,240.8453333333334,0.017704003,2.185867677971461,6.485844138039677e-05,431.3961563,0.1025974620436309,967.8404830524878,0.8426026868559502,8.262002604,44.76377622119302,0.077837571,0.119915951,0.0266153850721194,CC[N+]1(CC)CCC(C)C2CC1C2(C)C,7.848223307,1102.4051600434775,6.294561847238225,0.09977753,11.28211329248685,0.050076869,1,210.385,24.29390315862421
+0.4615249449412743,0.3693776228040596,4.504,0.4169381795922871,0.4367044032331009,11,0.025361038,763.5759706236969,35.054,0.034024221,2.358333316475448,0.8613981701466835,2,0.002751453,316.88545839898154,183.89200000000005,0.053561099,3.3518378452715445,0.00034841,374.4482423097094,0.5267453733146273,658.4212545935661,0.9069714362474454,7.840975497938484,30.61054060425728,0.027404253721247,0.2197241742614807,0.054057247,CC[N+]1(CC)CCC(C)CC1,7.523210878736109,720.4689281222699,5.447973001007508,0.1859462287867128,30.152773405418408,0.028108787,1,156.29299999999995,45.06447305112224
+0.3866213422820435,0.2311836902967135,7.074800000000001,0.2923104860787998,0.2504394809461048,16,0.0122593139584643,1552.2981943462887,53.403,0.070520851,2.8528003369901564,0.9188256843708024,2,0.00205031,449.97964567083335,239.2048000000001,0.049884197,4.348480031735509,0.000154138,439.2502586109557,0.377478912,1424.2386513826364,0.9555072385711691,9.748485494,109.655758569194,0.064558063,0.3717762384586311,0.0375527094594026,CC[N+]1(CC)CCC2CCCCC2CC1,9.421260691293806,1062.9344850564582,5.334556733507931,0.1653195693195432,28.538925117299318,0.034975581117263,1,210.385,86.96680352016733
+0.5508452996601294,0.1728913936796914,5.059777777777778,0.4834914815841344,0.1735759617622073,16,0.0132823089467261,1162.669089532964,54.603,0.011937827,2.562719037,0.895344687,2,0.001595921,561.3969697079815,239.18133333333336,0.0163540406303462,0.7436761456608192,0.000103853,421.8850439874411,0.2338763366457336,1039.4130249787656,0.8749311024520638,8.578508472753443,35.549538752776414,0.067123545,0.1604949218825037,0.02356127,CC[N+]1(CC)CCC2CC[C@H]1C(C)[C@H]2C,8.179498949660806,1121.9149350478046,5.801407669062624,0.1558574847594894,14.157757798795986,0.053484961,1,210.385,40.16493872762605
+0.5794638219635718,0.1833346327970607,4.303400000000001,0.501910267,0.298591939,12,0.0268806097975567,817.1722190453748,39.518,0.0140875405974931,2.401321354885673,0.9031706053880104,2,0.00221793,409.23330231066586,200.20480000000003,0.032717947,1.5070696714521912,0.000189535,388.8305534073783,0.3244488709103035,737.9095867754456,0.8633530076352244,7.643928721960795,22.84187113778424,0.0387541148128144,0.1480088219112862,0.0445544751747078,CC[N+]1(CC)CCCC(C)(C)C1,7.373675911183466,820.4545524199905,5.505167564,0.1774197283280484,26.08640035569801,0.035380118,1,170.31999999999996,32.092126353304344
+0.5511621961204879,0.3249709319086704,4.05575,0.4878785837461145,0.5282247457771067,11,0.023887765,704.2317647592615,35.054,0.026760215,2.3079611207075548,0.8786584198836714,2,0.002583087,342.6836576900363,183.77000000000004,0.035652882,3.764161321438968,0.000303325,370.39748015386544,0.4125534909527117,618.3554351947242,0.8715055240033802,7.683051864227808,28.482451540138552,0.050787546,0.1578158672786687,0.043381838,CC[N+]1(CC)CCCC(C)C1,7.280101195143624,752.4689281222699,5.2870857130540125,0.1444852933692617,22.70393452368475,0.05150087,1,156.29299999999995,37.27864003404871
+0.6606928488872268,0.2008849534011192,4.299,0.5706554181326156,0.3912925283033006,15,0.032572758,962.6122618364976,51.303,0.0195288962455544,2.4686550347896525,0.9158425631275358,2,0.001681629,548.5314067685263,223.86800000000005,0.030969891,1.2449202640146666,0.000186044,410.71717299718193,0.1742463247531835,882.3186039246248,0.8192099233832144,7.820040293725925,16.862567653499468,0.00167656,0.1044428696634472,0.0467601391179247,CC[N+]1(CC)CCCC2CC1C2(C)C,7.418445750916926,1010.4302017975156,5.643321226675236,0.1800000000000068,35.38916768499752,0.042539355,1,196.358,56.39236160994295
+0.4681702104959473,0.3943037857193963,6.168285714285714,0.3717792079295689,0.4850692979173632,16,0.013298105,1414.570543533544,50.279428571428575,0.0334749927317737,2.766535181713265,0.9063850441819752,2,0.001740605,524.4100570864374,239.1325714285715,0.04287106,2.6624628638794663,0.000194881,436.3817055697753,0.4331885742157683,1281.9453686990223,0.9275892418080314,9.288095651439084,50.34016774634764,0.039445253,0.2687977628083331,0.03437411,CC[N+]1(CC)CCCC2CCCCC2C1,8.925761666483305,1126.9344850564585,5.9808575273803015,0.2535907034927723,34.62920336174245,0.0437337546493765,1,210.385,75.08611325581626
+0.5704309886131967,0.3334208711289994,4.079,0.5375210861183115,0.4196658306244054,12,0.0159009820872585,818.6995501349613,40.02,0.001038336,2.3921747016664483,0.8461244420699401,2,0.0019243,439.3953987189066,200.36400000000003,0.0155461800841695,1.084861686249809,0.000100966,389.4789372,0.5879167505170253,691.2177513978253,0.8427317181135392,7.755522633433261,26.990759725471836,0.081223657,0.1197072116875316,0.024929742,CC[N+]1(CC)C[C@H](C)CC[C@@H]1C,7.450819437329837,840.4545524199905,5.968971344210408,0.1640000000000014,5.901866013,0.0557208725625646,1,170.31999999999996,22.781111786340603
+0.2449125332354652,0.1109865966433181,14.046249999999995,0.1700752922213244,0.2290175160695718,25,0.001283947,3935.380652986952,81.1281,0.028721097,3.7089038972847055,0.958977873035144,4,0.001435662,668.8878751890273,330.0992000000001,0.016220757,1.4672376820447115,6.424404986369374e-05,561.5648606805238,0.1354258482038999,3774.223720311712,0.98540102252188,12.77157711306108,61.47515096773856,0.0178201111121208,0.5794960875226307,0.007587573,CC[N+]1(CC)C[C@H]2C3C=CC([C@@H]4C[N+](CC)(CC)C[C@H]34)[C@H]2C1,12.462046599653233,1579.9247621532331,6.041311000331724,0.1949342453239057,21.21969266883701,0.0146998241812424,2,304.52200000000005,94.99403384562346
+0.7573884278774474,0.178971963904985,3.00625,0.7530148378972454,0.3472276011884639,12,0.075496747,690.4920726355622,37.02,0.008753389,2.296527160820512,0.8509461034849238,2,0.001649817,518.7265790757135,200.12200000000004,0.0175729083717631,2.066365846111472,0.000150014,381.00900376957736,0.3945791316109554,587.3554126,0.650170187,7.082947637098979,21.337840037102136,0.046192722,0.031461095,0.067436068,CC[N+]1(CC)[C@@H](C)CCC[C@H]1C,6.230348994272343,796.4545524199905,5.751096315299257,0.1901052340152665,34.217257605747534,0.027109802031812,1,170.31999999999996,21.03260717223826
+0.4703581081566889,0.5665805760143672,6.314428571428572,0.2864360547101361,0.7250062110685311,20,0.0135771265750417,2730.488093857847,68.02114285714283,0.071568429,3.344984428856756,0.886563453,4,0.001167096,775.1912156,264.4891428571429,0.074598738,2.741951803128956,0.000191195,488.0706501290012,0.2234913820562983,2423.1335558782257,0.9568064375570772,10.124679146705857,155.02441190324606,0.0602701642802315,0.3788417626372506,0.0478695022471712,CC[N+]1(CC2(c3ccc(Cl)cc3)CC2)CCCC1,9.752921874,1238.4473188129866,6.698432129422952,0.1938920381268317,96.25332547,0.0279619708378465,1,264.81999999999994,194.5181839
+0.364434416,0.4604828266621528,7.104105263157893,0.3070007523408447,0.5105438406617574,16,0.015205626,1676.4992870463648,53.58799999999998,0.060426642,2.9520069177503707,0.8826304943426674,3,0.001749874,511.05063796356,239.49305263157905,0.062046808,3.740125699952554,0.000238293,449.43735180044007,0.4256126816251935,1480.721345104047,0.9505138871283138,9.473160298750514,86.84830998372796,0.051178233,0.3496282676411386,0.045195989,CC[N+]1(CC2CCCCC2)CCCCC1,9.288263806090002,1092.4442600607856,6.294427236505871,0.2281157309428726,50.878842566482064,0.0452319043361567,1,210.385,118.2726637175602
+0.4159763123453452,0.1716189850604245,6.279285714285715,0.4072110511389092,0.1950143034659641,17,0.0141837029449985,1694.1420712355882,60.142857142857146,0.030539419822521,2.9002538937454427,0.8225715157788389,2,0.001198456,688.1056383375911,256.9028571428572,0.032406529,1.4597759067850904,7.816920075496676e-05,467.3064416673032,0.1921409529493191,1393.4416887458246,0.9126735155570824,9.229692807,57.161644793329145,0.04902161,0.2256263101098075,0.031702309,CC[N+]1([C@H]2C[C@@H](C)CC(C)(C)C2)CCCC1,8.275774232,1198.5474732973942,6.8054615679193775,0.3439449410137883,31.308321654239005,0.0271558049438227,1,224.41199999999992,63.40279347492952
+0.4646456430595092,0.158574147068039,6.18055,0.4121134223344742,0.2235728271310277,17,0.013969696,1637.0349710872638,58.83575,0.037049452,2.877151898147006,0.8589463797141917,2,0.001282304,673.3764538932121,256.93480000000005,0.032652894547347,3.806586499318205,0.000133935,463.6128195335922,0.4066284495652903,1405.5710973098055,0.9104945499470944,9.037187087577731,56.20535016351097,0.056092416,0.2225048825546771,0.0310974155736323,CC[N+]1([C@H]2C[C@H](C)CC(C)(C)C2)CCCC1,8.368268614,1198.5474732973937,6.582087372987442,0.1514574527713958,37.94681607827509,0.050589116,1,224.41199999999992,88.03009249141768
+0.6355047432022041,6.761033577085129e-05,3.515,0.4624080327646881,6.702862950369592e-05,11,2.21749727574716e-06,481.9752536038955,29.219,6.100419309928995e-06,2.0478813835159717,0.97831062519908,1,0.004389617,222.8692288682429,156.348,3.5223435973646966e-06,0.906280042522326,5.411247826648397e-08,334.71907314498435,0.0001361,471.5215116851368,0.8866672494299617,7.098027165729141,0.001882384,7.116156287900743e-06,0.1865438993293557,4.252050290559639e-06,CC[N+]12CCC(CC1)CC2,7.065880779157897,626.2568592127503,4.137852408053138,0.044,0.002919812,7.568527973789152e-07,1,140.25,0.00220634
+0.4131452527265326,0.0459893714452691,7.443,0.3402741136593332,0.2294900254661706,22,0.003988163,2104.324640863139,70.87433333333333,0.009980812,2.991444314123876,0.9012897909500434,1,0.001259061,715.5972493628366,279.76266666666675,0.009692543,2.9516963471144275,3.615231971502082e-05,480.2114161553557,0.033159039,1895.2033237135167,0.9402539957566808,10.123452465325952,41.21006869896589,0.052462346,0.3035230988575603,0.0109565319510122,CC[N+]12CCCCC1C[C@@H]1C[C@H]2CC2CCCCN21,9.599547821969464,1505.9764028908842,6.194654240448887,0.1733538449402279,9.007002657545483,0.037031206,1,263.449,45.103310334807794
+0.6301448326929088,0.2637412285759615,3.1176666666666666,0.5856384147758046,0.3370793602847264,10,0.0208560135050425,522.6130239507837,31.219000000000005,0.008227237,2.1138168169495675,0.8501667450065429,1,0.002781699,305.4893754,166.9493333333334,0.014361967,2.4918902505570597,0.000143574,346.32748923984485,0.09712746,443.2688698345737,0.8098045144400543,6.731733445481626,20.240488574947737,0.067111345,0.091230845,0.0284485892808086,CC[N@+]1(C)CCCC[C@H]1C,6.418240456996802,692.5363774175689,5.225044500741663,0.0458790680908917,3.2210640913779605,0.0516306,1,142.26599999999996,9.742382505324954
+0.6073628498961876,0.0501888506378431,4.8065,0.4777799313144968,0.072950092,15,0.005421391,957.5232378552485,49.303,0.005175863,2.4420060085417647,0.9680950614469934,1,0.00211691,457.4159894688616,223.02800000000008,0.008573017,0.8355227159343883,3.4349518963494715e-05,403.71227869584766,0.1019025503257737,926.9912745341924,0.8784062831988539,8.209998929,6.962490614260048,0.009173987,0.1720253419208474,0.009967316,CC[N@+]1(C)C[C@@H]2CC[C@](C)(C1)C2(C)C,8.003498302,1032.9204267931889,5.087596022239849,0.02,6.217398615336947,0.002550344,1,196.358,9.182366372
+0.5966628633121152,0.4828604170996207,4.196000000000001,0.4601917120358596,0.6039623539818033,11,0.0354411340767012,688.2616419746358,35.38733333333334,0.038700018,2.290134344662851,0.9248700728874856,1,0.002980613,314.4239491597074,183.68533333333335,0.060527948,1.1877761502452138,0.000399782,367.3025877858567,0.050712826,637.2071481739229,0.8845390098511988,7.436995209598995,36.087428332091385,0.043718281,0.1883411028029552,0.067514845,CC[N@@+]1(C)CCCC(C)(C)C1,7.332223271414469,758.9591531179427,4.989923427,0.2604884301120168,31.372385065047347,0.0470629468186565,1,156.29299999999995,53.84278163302991
+0.6068203945728772,0.001668361,4.8285,0.4746289788161155,0.1046252203666355,15,0.006335888,968.3237786915064,45.303,0.006176501,2.453689064735018,0.967192767240436,1,0.002105536,459.4949186332618,223.22000000000008,0.010142446,0.6290806430596945,3.948095523935826e-05,401.9999657616097,0.089485289,936.5783172683176,0.8800847485888705,8.116060322383824,8.478416813291176,0.0135552366402274,0.1745178269779322,0.0117483738584274,CC[N@@+]1(C)C[C@@H]2CC[C@](C)(C1)C2(C)C,7.945651333462928,1032.9204267931889,5.390156630181009,0.0279999999999915,7.352127454003181,0.00266113,1,196.358,10.777099062776529
+0.2856304428589328,0.3245773636473235,4.511857142857143,0.2571861736689781,0.3980411107668282,8,0.0162168631316031,444.62237587728185,21.428571428571427,0.049807466,2.038550489593709,0.8676020325274966,1,0.007856781,112.28344333887313,123.59771428571432,0.084263001,2.3250848609938037,0.001103513,312.41765568596566,0.2795942487200252,384.37055433485193,0.9645756360210492,7.272126372026413,38.407481989363625,0.1158188944734187,0.4263121629987086,0.056445795,CC[NH+]1C=CN(C)C1,7.167039927020477,472.0336069696213,4.119443457397476,0.1803470577095438,14.691759699657696,0.045888823,1,113.184,22.93416074767196
+0.3458145301049417,0.0,3.476,0.1828945935017057,0.0,4,0.0,229.23822995470564,11.61,0.0,1.809887997684923,0.9361492055806196,2,0.0223283771410175,41.92643288261643,93.78400000000002,0.0,0.0,0.0,267.3175721801224,0.0,214.6011868608051,0.9831325280285694,6.233875055693689,0.0,0.0,0.551908698,0.0,CC[NH2+]CC,6.217831125,253.8612040204592,3.0070738624508278,0.0,0.0,0.0,1,74.14699999999999,0.0
+0.6538426976575742,0.373440415,3.2212500000000004,0.6981186452412048,0.4205535066185403,8,0.063955263,557.4612917457057,17.029,0.001623188,2.176894066988109,0.8180988391788898,4,0.002119871,386.9059368964327,170.01600000000005,0.0308805679410738,0.913683817,0.000355472,363.7378182362656,0.4841601368985808,450.9647314,0.7101884073437805,6.7934758826826265,40.52156938763891,0.1496056872454243,0.057032721,0.06459495,CC[P+](CC)(CC)CC,6.232494591559442,486.4218621729723,5.902847330477349,0.089621426,17.90223554373693,0.1297006925057047,1,147.22199999999998,41.24355247707968
+0.2731900153732634,0.4435114642854232,14.47845,0.2423316433790886,0.6152648879114584,22,0.008932673,4950.304856267365,79.1409,0.1180827273487443,3.942526198401784,0.8995922349530762,10,0.00076226,1188.0614643323302,367.1416000000001,0.0566623072681057,14.898071462076192,6.986780051584557e-05,620.3366134928957,0.2468379496724758,4455.3902399960825,0.969537061,13.125910162653389,349.5590385614772,0.051276714,0.4460134471488275,0.034546624,CC[P+](CC)(CC)Cc1cccc(C[P+](CC)(CC)CC)c1,12.69396833821892,1517.5524440911645,7.524968007942237,0.2432460482721181,89.83409743827262,0.0246967600567873,2,340.47200000000004,365.3619365835848
+0.5682608446140105,0.1262985378492641,6.001800000000001,0.4664927943262277,0.110891159249648,18,0.00294676,1835.0072899542145,56.234,0.0128275918394593,2.954754968901081,0.850539306,4,0.000996725,855.9758110886247,247.58720000000008,0.005567302,2.885457881075884,9.709717768297412e-05,479.0397828,0.28186414,1557.5703147226498,0.8845026200484938,9.659238404208542,58.37417791213955,0.081823949,0.1713280576406299,0.005559188,CC[P+](CC)(c1ccccc1)c1ccccc1,9.327636851356946,1099.4421174848949,6.558512253552307,0.089742743,27.80300911072304,0.054510139,1,243.31,48.38655625812464
+0.2195950350929356,0.0,4.152,0.2738365378455037,0.0,8,0.0,398.6970764683141,20.0,0.0,1.967813304598244,0.8272186940043906,1,0.007576801,109.1778270692072,115.46400000000004,0.0,0.0,0.0,303.09469985111485,0.0,329.8096748994874,0.9617762476484788,7.081914227805926,0.0,0.0,0.3911707560873043,0.0,CC[n+]1ccccc1,7.081912350776499,460.97516666227307,4.292664059912735,0.0,0.0,0.0,1,108.164,0.0
+0.219907033793892,0.0,4.559,0.3310064528516682,0.0,9,0.0,526.3634099343188,28.529,0.0,2.095701851701906,0.7582429305389838,1,0.004351973,174.22968523326745,134.29600000000002,0.0,0.0,0.0,327.85963850364624,0.0,399.1113344770904,0.943628491,7.495468842574159,0.0,0.0,0.3154802718079365,0.0,CC[n+]1ccn(C)c1C,7.405931664147515,571.1700189,4.8346669412365575,0.0,0.0,0.0,1,125.195,0.0
+0.1960936280501582,0.0,4.459,0.4139062321763247,0.0,10,0.0,663.1535513671915,31.219,0.0,2.222093023496228,0.6593273551624945,1,0.002402067,274.48338780074306,151.05600000000004,0.0,0.0,0.0,349.43207256068246,0.0,437.2352770895458,0.9103195213580768,7.677935673734186,0.0,0.0,0.2418610076676238,0.0,CCc1n(C)cc(C)[n+]1C,7.096362368098599,651.5224001490017,5.828614931884773,0.0,0.0,0.0,1,139.222,0.0
+0.2217095698960791,0.0,3.211,0.5308663913176063,0.0,9,0.0,504.0439083272418,22.529,0.0,2.048365700111369,0.553449788,1,0.002068353,267.57997067930523,134.40000000000003,0.0,0.0,0.0,321.7392247646445,0.0,278.9629941377804,0.8474555295526852,6.432487514173659,0.0,0.0,0.1933551074826317,0.0,CCc1n(C)cc[n+]1C,6.294718913080695,533.6700189,6.274772713876882,0.0,0.0,0.0,1,125.195,0.0
+0.2813180912319765,0.2402748625870475,5.10325,0.4539992234452958,0.3049738353227132,12,0.0114455432835464,963.0904917773832,37.33125,0.007376849,2.480877572199018,0.684769858,3,0.001568029,436.8203197882587,184.31200000000004,0.0220239435798931,2.4019005032664724,3.3573469050307626e-05,395.10792154637335,0.1473414577773976,659.1924964297198,0.8906576838715076,8.408004149345361,19.74297102476828,0.050510771,0.1982334443102189,0.021968041,CCc1n(CC)c(C)c[n+]1CC,7.970981627962351,828.3211221598714,6.932762549577079,0.2101428085850184,12.303621747582014,0.0184960495644632,1,167.27599999999998,9.906085810311522
+0.3119818413259779,0.2337114323756311,5.049,0.4120057337350429,0.23020788,11,0.0127333495726795,798.3209269224798,33.80233333333334,0.0111296102415271,2.372075179816992,0.7491858048963822,3,0.002284234,328.40507425492643,168.05333333333337,0.029470418,2.6505294892308027,6.75071453588612e-05,374.5012115605835,0.094859083,597.8967225969562,0.910661168142622,8.348336271959239,18.64460202756179,0.046291921,0.2252369082586431,0.0280245252452933,CCc1n(CC)cc[n+]1CC,8.345267713715698,695.1385467761047,6.297491887450247,0.1334399573674332,15.02016708146868,0.0143132283297294,1,153.24899999999997,9.544989322780824
+0.2154989772084957,0.0,5.068,0.2255846973854547,0.0,8,0.0,446.4039453028638,20.0,0.0,2.0502988137384794,0.8681231687687417,1,0.008620723,100.70189891281962,117.61600000000004,0.0,0.0,0.0,308.4151656649662,0.0,387.5336075471902,0.9742235597158964,7.402158032628054,0.0,0.0,0.4699166345041056,0.0,CCn1cc[n+](C)c1,7.321185233004007,492.7544053,4.078295212167706,0.0,0.0,0.0,1,111.16799999999998,0.0
+0.3809437188509546,0.041750358,4.007,0.5394122940543143,0.3396343418304935,11,0.008564321,732.6680776552749,36.720666666666666,0.003516827,2.292322324,0.6588173900928931,2,0.001668834,395.1966894843444,168.02933333333337,0.003360468,1.3314034900845124,7.804080308208018e-05,367.4796189619455,0.069847836,482.7068254872945,0.8418946794721852,7.489631016342881,1.1716415702691363,0.008817498,0.1424244434012627,0.013205231,CCn1cc[n+](C)c1C(C)C,6.909785581936094,727.1287717717777,6.273735044269891,0.0294542960458335,9.120547774965212,0.0165289096047016,1,153.24899999999997,12.603001929777918
+0.2539193093135835,0.241395011,6.0815,0.220191681,0.2365984657911548,9,0.004581192,612.1564483952714,20.529,0.0129025773307598,2.276731663310086,0.9002673302771425,2,0.006732906,134.58594642464328,134.59200000000004,0.036137099,0.004888284,0.000577889,342.240465,0.0285677368128314,551.1976236670621,0.9752348143851968,8.221206964525024,10.143356719027054,0.017122734,0.4816072972802206,0.020290222,CCn1cc[n+](CC)c1,8.216383836,527.1797938768399,4.025411990852472,0.04,10.18730765943294,0.009185535,1,125.195,14.75471716498015
+0.376245763355524,0.042768914,4.6805,0.486622985,0.1240379763796362,16,0.001399507,1355.900475251741,46.603,0.000291816,2.720991661,0.7118642688148415,3,0.001079082,659.7798241,206.74400000000003,0.005545735,1.175055187323352,3.200613444607125e-05,438.0454595075324,0.105429345066061,964.9841990723291,0.8736073486215707,8.495116357353748,12.94044101546865,0.0288880933055395,0.1647294589288155,0.002512458,CCn1cc[n+](CC)c1-c1ccccc1,8.412809562,995.5660488337946,8.226916150468192,0.1280000000000001,2.890472635331264,0.017997944,0,201.293,15.191582792633769
+0.4042343944738631,0.4618027440463503,7.523,0.2759321781766121,0.4985040753868039,16,0.009728454,1538.2551675310349,53.2255,0.042358699,2.9068253325669065,0.93677747,3,0.002235938,422.4303241685122,206.41600000000005,0.052053857,1.6603798902598612,0.000217694,430.9516465500777,0.1143036412552289,1441.7410098804055,0.9605310730658289,9.443577131,59.75981881252187,0.045043617,0.3965656532906237,0.033865143,CCn1cc[n+](Cc2ccccc2)c1C,9.320044190640305,1045.0660488337946,5.354769657434569,0.096,35.60357399,0.0123532161800917,1,201.293,74.98405049428482
+0.1963639889973217,0.8413095444052539,18.37945,0.1316622605838005,0.9916904289659424,21,0.004787779,5765.829811982085,73.87475,0.2056920938222788,4.655213188106292,0.9562237830696108,9,0.001318975,737.3820998720188,296.45760000000007,0.071694788,4.780850479675389,0.000155394,605.2243530615751,0.160531683631966,5501.126812692036,0.9906958359790978,14.061989076922677,645.9388990223509,0.089460193,0.6628433057489957,0.034115786,CCn1ccc[n+]1CCCCCC[n+]1cccn1CC,13.671575935192058,1450.839620920487,6.413227579522243,0.2174264013407707,105.58786014862297,0.021428971,2,276.42800000000005,512.6176674487499
+0.4243229806301122,3.1401849173675503e-16,1.014,0.2178301646327545,0.0,1,0.0,22.68531911417343,2.0,0.0,0.8918572219872167,0.9601266057399124,0,0.1942967748980168,4.941546797386972,40.50400000000001,0.0,0.0,0.0,171.73994468139728,0.0,21.780778441218093,0.9759866901633788,2.9412961921574654,0.0,0.0,0.4909390123307679,0.0,CN,2.350686945894579,53.590719,1.7732803831958328,0.024,0.0,0.0,0,31.058,0.0
+0.320356261019842,0.0,1.496,0.5680549644282582,0.0,3,0.0,102.72557205378936,3.245,0.0,1.3623842419429049,0.5680682718318946,0,0.009734902,58.35377118,74.44400000000002,0.0,0.0,0.0,231.0830054798563,0.0,58.35513818953889,0.8229906180439788,4.2038092071358335,0.0,0.0,0.1635501614668055,0.0,CN(C)C,4.190811445128251,137.4852980492728,3.794380974092908,0.02,0.0,0.0,0,59.112,0.0
+0.4675434149716628,0.0101888885195622,3.6805,0.4226213336825901,0.078200945,7,0.007725501,390.8894346016797,18.6225,0.0100438772605069,1.956747804469798,0.8345045461347305,0,0.005056269,165.05172433728063,126.14800000000002,0.0158305708604486,1.113783895010954,1.514316650549994e-05,314.5693541112047,0.1313005249684753,326.0987231335494,0.9061220464148616,6.458547453301768,8.843935244,0.034924952,0.2087492103754253,0.0165638748441783,CN(C)C(=N)N(C)C,6.319139063635417,320.5718125703242,4.192200267745699,0.076,2.737007964750063,0.011339644,0,115.18,2.947757119412472
+0.3694212062355049,0.4725435138415212,4.077999999999999,0.3385825489624682,0.5537351123425124,9,0.0218865857823843,545.8484656468645,23.195666666666668,0.061153565,2.152292669063937,0.8282269706920214,1,0.004582964,182.259010738516,146.90933333333336,0.070833926,2.345808219374231,0.00052401,334.91335642863095,0.1844649374021219,451.6046903462108,0.9389115026108704,6.954116045973038,46.40064803426778,0.095534513,0.3094599883778595,0.057689039,CN(C)C1CCCCC1,6.806840835634542,522.2923992428514,4.210353063555109,0.099670568,15.838496410932292,0.0500434284791279,0,127.231,41.16532566566601
+0.2303036977534248,0.0,1.71,0.3295964524307063,0.0,4,0.0,172.5787004988589,11.61,0.0,1.551120656830188,0.7084854599222598,1,0.012455502,56.88132744952525,77.37600000000002,0.0,0.0,0.0,237.66279139265475,0.0,122.26949999571995,0.9441219087305904,4.310694563524538,0.0,0.0,0.3264394693294537,0.0,CN(C)C=O,4.186031731935042,166.07095980014122,3.5899656104327287,0.0,0.0,0.0,0,73.09499999999998,0.0
+0.3975381849984847,0.4124722381943592,5.383,0.3477876925768338,0.3962709456390594,10,0.0237088827948561,933.52171070648,29.92816666666667,0.077323835,2.547695116551526,0.8568120519978447,4,0.002778252,320.3894533571934,187.74800000000005,0.094853691,3.7658607030162217,0.000697287,390.0983211551175,0.4149875305473829,802.8104303,0.9346786297520724,8.390078225462839,63.59456132771752,0.069790037,0.30357117275694,0.069695544,CN(C)CC(C)(C)CN(C)C,8.238389036023248,591.5964067628883,5.176010418744355,0.094063808,48.27161194,0.079901989,0,158.289,116.07358067350594
+0.193275855943148,0.8783450104498755,12.219800000000005,0.1241561838292722,0.8911111029252481,11,0.008484264,2094.2767813470628,36.51999999999999,0.2238296830077122,3.5428481461114485,0.9530178479089576,7,0.004205651,246.00928693802243,204.4476,0.1129359228022852,7.122251355422813,0.001256538,453.5396861452167,0.6100590950174257,2002.722528679616,0.9908097560892508,11.387991050581212,286.4051148909934,0.05803794,0.682715699,0.0530027029476602,CN(C)CCCCCCN(C)C,11.29769238670774,682.6798428,4.629331382867872,0.1680947351941792,68.23081407544893,0.035723571,0,172.316,321.1887308967388
+0.1116821773157867,1.3282896782795912,42.70631250000001,0.09444673,1.3371957999962254,32,0.00546949,18730.981653345727,131.616625,0.2589985416181259,6.540379543026882,0.9594542672814628,18,0.000598361,1742.3484214846055,509.9740000000001,0.082852067,25.858704329053985,0.000146982,871.0374493,0.973237863,17981.754511252613,0.9948022162272252,21.25953268521444,1585.4220482730357,0.0224927261764759,0.7484394395383887,0.0376623226935496,CN(C)CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCN(C)C)cc1,21.123293339985537,2437.332652392023,7.366438752617395,0.2555229930945581,612.1194485,0.038088081,2,448.78400000000033,1781.6152847334156
+0.2296257392092702,0.717796651,10.241,0.1354073044218439,0.7907658959355548,10,0.006948817,1580.0667127884362,33.54074999999999,0.1846870133500335,3.2278411273646213,0.9627287156057004,6,0.004880949,205.66678210377276,187.65560000000005,0.092827945,6.089326820609276,0.001035668,423.2177988390449,0.3939575929940901,1523.477751306144,0.9897913465784504,10.39849923144657,200.69654440931944,0.059788113,0.6564988773700935,0.043927965,CN(C)CCCCCN(C)C,10.287620428304956,602.6159567715421,4.3252301288562025,0.1771142004470538,40.76864582825625,0.0246068038845251,0,158.289,211.7245748141817
+0.263033044,0.707293373,7.893350000000001,0.1766105159809547,0.7329788786587547,9,0.0125238749534879,1123.229373861088,27.519,0.1859771470245347,2.859221829,0.9380639403118274,5,0.005222942,188.35496727276305,170.82760000000002,0.1204933068143468,6.500553976860696,0.001183484,391.2393277626656,0.3760983276496596,1057.1218075418103,0.9821892471713218,9.228764066772245,165.08640196002273,0.082760805,0.5744593072937374,0.06289802,CN(C)CCCCN(C)C,9.089227161677773,520.2569061868551,4.342860833739836,0.1671114598105102,39.51600568055264,0.0349392840223103,0,144.262,179.01409728213474
+0.2754487733154003,0.4975827025289005,6.69575,0.1788498872428699,0.6516397291524394,8,0.007152625,846.5976269188149,23.184625,0.09972236,2.621166965433591,0.9417103056284792,4,0.006439972,148.4414060866523,154.00800000000004,0.07330478,2.8204713494122804,0.000798545,364.1074856141222,0.2128137217640596,797.1145940962788,0.9831148504523772,8.459304445942589,79.86902301845673,0.070858687,0.5642228747522944,0.038036149,CN(C)CCCN(C)C,8.247260871737343,443.7891281,4.027189170768489,0.1163786922078096,18.20953907248991,0.0171108060185515,0,130.235,75.02307894407961
+0.1619376824570935,0.6262199921030387,15.95855,0.08734095,0.624020439,12,0.002158519,2845.8099919724086,41.0305,0.1486143860508847,3.955034469921893,0.976378139,8,0.004244583,242.9285804955917,216.95040000000003,0.0612606105677848,2.3801960292933937,0.001060041,483.8115220614579,0.3884542329840521,2780.110826030193,0.995867480974262,12.763663162313184,240.68667702956432,0.03673656,0.7644193638335579,0.024796361,CN(C)CCCNCCCN(C)C,12.72062590623107,730.2879473335307,4.345878511992057,0.1711813073907338,52.77831955058238,0.0134617847640502,0,187.331,254.898691526098
+0.4348806275640056,0.3690741322265221,5.846,0.268527873320974,0.4673075924003758,9,0.012189169,835.4042631952809,31.219,0.1121810443335205,2.533178683743232,0.9704012129645412,4,0.00441983,220.65110798843745,174.31200000000004,0.068710514,7.899578705370715,0.000348791,375.2030165439076,0.2797496979616642,811.9944622236089,0.9622039977528756,7.900904589027844,84.21434798373838,0.040852963,0.4142890685762865,0.043676906,CN(C)CCC[N+](C)(C)C,7.666975596189799,588.7029063194774,4.145492004262126,0.048,13.873973806895536,0.015640469,1,145.26999999999998,94.78781995472384
+0.2733138758502981,0.2539129022303344,5.328,0.2091253407899935,0.3647136386541915,7,0.004929233,602.2163941731202,14.81125,0.052851753,2.3421127784304066,0.9105389709532156,3,0.00730414,125.2039370656888,137.33900000000006,0.042842371,3.139011026286665,0.000639141,334.6470448036136,0.2094681340335709,548.1450489,0.9776052442960674,7.676805469111549,33.22069413457935,0.075889062,0.5036530803726289,0.023027827,CN(C)CCN(C)C,7.478511549292818,365.4448885090889,4.065901220691784,0.1427690442637977,7.421375441766123,0.044305263,0,116.208,36.99959575963051
+0.3201643798354582,0.4643486332838987,5.480333333333333,0.2381574134236046,0.506182776,10,0.009139923,710.7046699683833,28.552333333333337,0.056576074,2.378406797503912,0.915456605410176,2,0.005513876,168.07721887686355,146.54933333333338,0.059537806,6.225459325773135,0.00069532,345.34112553957567,0.2056901459374095,651.8006510265701,0.9705426965622628,7.889154966,33.51779053000773,0.001944242,0.4543930978057823,0.035275805,CN(C)Cc1ccccc1,7.841554609523146,570.3370384990963,4.031903307228161,0.1077940423008452,16.25210909105636,0.035245951,0,135.21,54.89819265447474
+0.7238705178297653,0.038162397,4.658,0.6500649565129095,0.075347184,14,0.007687367,1177.3896592204237,51.530142857142856,0.001452795,2.549705919096376,0.937903789,3,0.001225594,765.2863205895738,249.4731428571429,0.002624456,1.4334469461710182,2.457577753815168e-05,444.2681323154916,0.3121699769289221,1104.0577936948268,0.759787697,8.117520670394546,12.020089351943756,0.0293127447802819,0.062664607,0.008894525,CN(C)P(=NC(C)(C)C)(N(C)C)N(C)C,7.910032923351194,824.7167386,6.531402400323015,0.1734057410249438,5.184014017636523,0.018582754,0,234.328,10.945566096785113
+0.374665558786298,0.4103901460176639,14.79285,0.2257387763353972,0.3807586005446496,23,0.004827012,5899.091917549726,83.86880000000001,0.1873830062881105,4.115939363776658,0.9776306222943216,11,0.000740969,1320.2725352079665,401.57400000000007,0.034252498,20.24655962403582,2.0552002824919287e-05,652.3180311531023,0.3183392656097899,5767.939652293628,0.9739642765390027,13.228526378023052,572.9431466796574,0.031891308,0.4810218742481497,0.0203049953533289,CN(C)[P+](CCCC[P+](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C,12.882791600679624,1348.7137725771531,6.946987746092423,0.2861370301097017,33.598385942775174,0.008587412,2,382.5180000000001,568.9139029850447
+0.2874452755701157,0.2388109719756244,11.1005,0.1820110511839013,0.1821099034673574,17,0.001295833,2204.604864113733,54.6225,0.01013606,3.3434628952580594,0.9812411353256576,3,0.002448389,401.12227842686656,216.14000000000004,0.0133665967241187,1.6462190085255202,7.312497449923233e-05,459.6845785,0.00692603,2163.2583636909108,0.9832707115290352,10.86629311,20.023125363846248,0.00526569,0.5592322894440069,0.007000422,CN(C)c1cc[n+](Cc2ccccc2)cc1,10.662259106619487,1044.642844766654,4.798735203313083,0.076,11.78873521155208,0.000468652,1,213.304,20.68070737514654
+0.040134581,0.1148407185195553,18.38125,0.1212950880424737,0.1212199849830511,22,0.000158177,4054.690108935281,69.5615,0.001260424,3.9057702859031354,0.8904592806229892,2,0.001811109,491.8345040937303,257.96200000000005,0.002815606,3.433743473,4.280986661027761e-05,521.7362004812771,0.044172378,3610.407960686753,0.9926156346259368,13.815541337633858,16.099012425612305,0.014308417018173,0.679901522,0.001295567,CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1,13.800347040350855,1347.7798133902766,5.955566839634625,0.1717090562550569,7.175301846261753,0.007983678,1,267.352,17.979467577600634
+0.282596936,0.0,4.734,0.5584988781264738,0.0,17,0.0,1442.9479768108654,46.0,0.0,2.674813969867627,0.5667655674920964,2,0.000703284,805.8848262437334,219.3040000000001,0.0,0.0,0.0,433.0626622460092,0.0,817.8132289387825,0.8295052761323884,8.28508787,0.0,0.0,0.1694509282429796,0.0,CN(C)c1cccc2cccc(N(C)C)c12,7.031276024109623,1009.3532133570368,6.991843099625573,0.0,0.0,0.0,0,214.31199999999995,0.0
+0.080155488,0.0,4.106,0.2533145967495898,0.0,9,0.0,550.8222647992659,22.529,0.0,2.131513602191051,0.7620928302700827,1,0.005461805,139.5313198883218,124.70800000000004,0.0,0.0,0.0,306.18668683504364,0.0,419.7776987566495,0.9673839543188592,6.712388089197466,0.0,0.0,0.4298487286349783,0.0,CN(C)c1ccncc1,6.0544691724205375,449.87225188957615,4.322759084189737,0.004,0.0,0.0,0,122.17099999999998,0.0
+0.3607335176880585,0.2522709558625307,7.598142857142856,0.2496144277054906,0.3101691692729298,15,0.0080802,1518.108345864002,49.48085714285714,0.0618435123205414,2.9149447323782014,0.9407893681961516,2,0.002514121,376.1739212788398,219.37828571428577,0.0496475066857029,3.925952960291492,0.00019414,433.7248707391118,0.4104169444256739,1426.9519330520154,0.9677938981355202,9.614013896567846,92.2512543475906,0.056619628,0.4382386258914862,0.031659415,CN(C1CCCCC1)C1CCCCC1,9.51104916634112,881.4744909184076,5.380961443327966,0.2777777705215452,27.89662696307625,0.031638945,0,195.35,78.90723967533566
+0.3730982636233676,0.610829478,3.595076923076923,0.3064794484239133,0.6413429235225051,7,0.0349252290046548,543.0469214,22.40346153846154,0.1028174932213302,2.219009311865177,0.8622783106906665,4,0.00568334,161.5294740824511,125.47015384615386,0.1245910239975827,4.541577598559447,0.001694693,312.1587804364433,0.3587781708137764,471.4707003185165,0.94647602501387,6.718607137312109,56.379256197791065,0.0591105877002961,0.3646488370811192,0.095045832,CN(CCO)CCO,6.655112810348561,336.06334524990365,4.209110487800471,0.1359150448194892,33.630218099224344,0.075715862,0,119.164,82.66966557985535
+0.5883845950220485,0.0,3.344,0.5780782146792561,0.0,11,0.0,611.9635944248985,30.054,0.0,2.161530157793821,0.7930580547992594,0,0.002241779,353.7628221138457,179.85200000000003,0.0,0.0,0.0,358.52920720720886,0.0,485.3226578025729,0.8159813586799908,6.6486596739493296,0.0,0.0,0.095000232,0.0,CN1C(C)(C)CCCC1(C)C,6.64858530855888,642.1304485121273,5.896800647498198,0.1480000000000103,0.0,0.0,0,155.28499999999997,0.0
+0.7922728591354283,0.191959285,2.395,0.6212854677774493,0.1152076093902554,11,0.0228580509816401,416.1670403185805,28.219,0.0152447694910284,1.9399873958257916,0.9332584556731288,0,0.003616802,258.3063797192747,145.07200000000006,0.015286983323638,0.1271123999716508,0.000150447,320.23080709838223,0.1809354214162262,388.5244260063557,0.7827212656486406,5.955933874,8.756121071689677,0.004174718,0.076229631,0.0287975230752049,CN1C2CCC1CC(O)C2,5.837205080083914,558.8290015,4.7980597921238495,0.4080000000000012,6.544529170773359,0.015191277,0,141.214,14.49383262359686
+0.4374866683739101,0.1125674673232182,2.2595,0.451515878,0.0276363370943872,6,0.048501941,193.8794308493568,11.51,0.035036357,1.5852585511631163,0.7691236758543574,0,0.009054703,85.71069482776164,97.17600000000002,0.086664677,2.862818507468802,0.000712433,264.41336271568343,0.027222533396582,148.5904334523691,0.8858475814601605,5.161659969941883,19.22011225468634,0.1184023035879837,0.1993415648792527,0.095157954,CN1CCCC1,4.658949491656143,301.2437168951397,4.124503987,0.1041537325303351,9.77098418276868,0.027410198,0,85.15,9.468369875
+0.2797765074086925,0.0,2.766,0.4757717457374598,0.0,7,0.0,285.0450877,19.651,0.0,1.7193885545271628,0.5805105990256889,0,0.004280534,135.6163989862168,99.96000000000002,0.0,0.0,0.0,274.7821600044249,0.0,165.4716946067632,0.8795687840970312,5.356072125167845,0.0,0.0,0.2184126794297336,0.0,CN1CCCC1=O,4.820927820397484,331.28127138591344,4.333569633942592,0.0,0.0,0.0,0,99.133,0.0
+0.4191748441553578,0.3369054752015759,2.5625,0.4552777797735089,0.3630523054806343,7,0.041974231,280.0874738593874,14.274,0.040308304872056,1.755443403217378,0.7369707254699223,0,0.005911608,125.45726048708087,113.58400000000005,0.073177237,4.204176396708959,0.000411552,286.7293497091582,0.004077087,206.0215683497377,0.8856036958396325,5.546253393127582,25.234444914653466,0.1110609035663745,0.1960921767181382,0.081648032,CN1CCCCC1,5.437319605613045,375.5746686245146,4.277614947195704,0.1206648250319875,11.379908841803555,0.015641337,0,99.177,14.216104623731042
+0.2314638891208608,0.1571124198889108,6.4262500000000005,0.4978696228425935,0.5808458231999873,18,0.0138117980834088,2562.716010770438,58.429833333333335,0.020430143,3.233411212615892,0.5947793851715069,0,0.000467869,1275.3718050618393,285.31000000000006,0.0110380413113901,3.2273503414195748,3.642159012641264e-05,503.8451081572134,0.5393946074143317,1524.2182,0.8668140340319663,9.918339676705807,45.66807445356282,0.028402149,0.1959409681510165,0.0238433070169765,CN1CCCN(C)CCN(C)CCCN(C)CC1,8.970463246821451,1059.163540701084,7.963317943637207,0.1597205893636317,54.11324647,0.0226959150535187,0,256.438,63.66281430506947
+0.3372624467415664,0.3105321718672555,3.752,0.3114282927598372,0.3217369843100788,8,0.0207499795565427,413.3187632217104,15.0,0.047911939,1.9678811924471724,0.8369934087600808,0,0.006693058,126.43530433854023,126.32800000000005,0.086797118,0.258590750205343,0.000622844,306.43175876778866,0.004224698,345.2001182471397,0.9479412908590896,6.668996299311871,36.15988119108684,0.1231311076202235,0.3455814742837367,0.063159844,CN1CCN(C)CC1,6.343592536155976,375.2298652016492,4.199066043820787,0.1695169608033398,14.84393856581351,0.020601901,0,114.192,21.75043004767789
+0.3538505897793397,0.2156064464455985,3.996375,0.5279840069919286,0.2905682634708336,12,0.017907276,936.1377763864529,36.548125,0.038198096,2.4308413256795536,0.6372592680791972,0,0.001301121,493.86568680604137,189.07000000000005,0.0191410546725875,3.255519716745217,0.000174597,382.1563227019142,0.3842167898056925,594.7743918646477,0.8485953081848991,7.597479528740181,48.09997756097783,0.066960101,0.1599689067494706,0.0282528007123314,CN1CCN(C)CCN(C)CC1,7.338710599297873,599.6974353479065,6.528821122790434,0.1684161512444714,30.978925361937424,0.047480556,0,171.28799999999998,28.291720145605343
+0.1890274601394387,0.2849981648941723,9.7498,0.4719683425077335,0.4616065648837969,24,0.0132861424020741,5221.052185603983,83.43335,0.069635669,3.9822201966060495,0.6112484969821861,0,0.000249947,2462.567553171532,378.2408000000001,0.0198444206192317,6.868520133,2.7828778063639144e-05,631.0743298272115,0.4478906959280438,3184.8962982126204,0.8811641903229329,11.974665701054327,257.8125298999324,0.051998252,0.2093792986423098,0.0248803493364708,CN1CCN(C)CCN(C)CCN(C)CCN(C)CCN(C)CC1,11.537355733117202,1325.394870695813,10.04124283172038,0.2455218116583523,156.0922214463774,0.0320922621708099,0,342.57600000000014,109.02217293223156
+0.3701068307888238,0.2840487008003285,2.53,0.4090427797479843,0.4047602892176724,7,0.0361272814243651,288.5942446627102,14.984333333333332,0.039765255,1.7570318414658637,0.742424652,0,0.006424306,116.25379818710164,109.58133333333336,0.071278934,5.027318152,0.000426423,281.6913280294389,0.0122855273384446,213.9196755566524,0.9087565582884468,5.490721949,24.09807070743153,0.1103558125972611,0.2371826739229561,0.074433471,CN1CCNCC1,5.156102490500566,342.80625737185704,4.207703089294276,0.1544826491515769,10.381046998405216,0.0141085836207776,0,100.165,14.058186674437096
+0.4252221599428266,0.1768452478794895,2.19,0.4320276473288398,0.097811019,7,0.0376223377029329,275.407198894258,14.651,0.040197247,1.7199044532262735,0.7504192399359002,0,0.006453878,117.05351065245044,106.46400000000004,0.075630988,2.406368894496353,0.000463027,275.651015039378,0.1084095000636065,206.27808089184475,0.8976779542235256,5.310397883238359,24.689117105337928,0.136231428657942,0.2145994616458945,0.078172643,CN1CCOCC1,4.562543134678927,319.8329599472107,4.314460584225088,0.048,10.86292752585453,0.015909033,0,101.149,14.14572631638532
+0.3882860867341264,0.00783331,3.7215,0.4495120628929352,0.123678725092255,7,0.0204851713794947,421.70996522017424,16.0,0.0134340535932339,2.007557912,0.7527591400652718,0,0.004002721,189.13966484489575,126.17600000000004,0.033680113,0.7251684415152795,0.00034635,318.87991490683044,0.1617349027616197,317.6092649840889,0.8921134461346678,6.217364965502153,10.43038485200421,0.036741345,0.1909224967291499,0.040655409,CN=C(NC)N(C)C,5.964876478492824,368.57181257032425,5.197440506457786,0.0319999999999964,12.456207366360886,0.0156498739318803,0,115.18,14.451275323257905
+0.3569469145673421,6.280369834735102e-16,1.781,0.2445748516997456,0.0,2,0.0,60.74347790333909,2.755,0.0,1.196115184401632,0.8791997510350551,0,0.059180156,14.856327099935934,57.552000000000014,0.0,0.0,0.0,204.48211111604095,0.0,53.40565064961909,0.9696304151149796,4.1705086032761045,0.0,0.0,0.4381006347158905,0.0,CNC,4.170508602973798,95.75496435407209,2.638738652,0.0,0.0,0.0,0,45.085,0.0
+0.14164824,0.2817406584373754,4.06675,0.2477137816370724,0.3235963515459139,5,0.0147317210920384,269.1503674442998,12.51,0.0193112085753354,1.75931550186624,0.7790600588575796,0,0.0124816469726087,66.32781494892842,88.74600000000002,0.089395622,1.0505567341885778,0.00348768,263.7184320706805,0.1410325184771564,210.02209826500183,0.9670125777404092,6.100115934257586,6.05072545083905,0.0101605874753528,0.4463602045211808,0.0575111578093893,CNC(=O)NC,6.047813144575959,197.60673143260465,3.0585598479142075,0.1358086889709198,13.997954877716602,0.056629604,0,88.11,19.90636788
+0.707273869,0.0,2.274,0.5992739893813209,0.0,5,0.0,194.18491473447685,7.51,0.0,1.6977287704798474,0.9883325547614916,0,0.008493021,116.36996853060158,107.75200000000002,0.0,0.0,0.0,279.6545663,0.0,191.91927287566796,0.800543994,5.460840254942458,0.0,0.0,0.093219134,0.0,CNC(C)(C)C,5.4559441625739975,277.8470777881995,4.104619213693908,0.0,0.0,0.0,0,87.166,0.0
+0.1944462412428285,0.0,1.843,0.2441779158853898,0.0,3,0.0,104.623692771509,8.0,0.0,1.3411722943966184,0.7868755862422493,1,0.030801342338401,25.546795253180395,60.40000000000001,0.0,0.0,0.0,208.2490917112956,0.0,82.32582958441013,0.9697304498642224,4.103851917406377,0.0,0.0,0.4417795922611386,0.0,CNC=O,4.078990217614801,118.61662740247264,2.931091935659335,0.0,0.0,0.0,0,59.068,0.0
+0.2767498505578317,0.4631653160683813,4.396700000000001,0.1555923276269432,0.4913649083182367,5,0.0103104815863329,371.13536101608827,14.509999999999996,0.092136503,2.0916095283298124,0.929577281902774,3,0.0179576337407553,55.696428170258045,103.4388,0.1125493247840787,2.897029368248824,0.005274627,287.8116480917857,0.3596016363073058,345.9825147754786,0.9861573790124314,6.906918305799719,37.12469538710172,0.053029447,0.6144036624814467,0.056376816,CNCCCN,6.773239003685323,292.9427607494919,3.208627719198995,0.2545493272432668,14.124404590526304,0.038279215,0,88.15400000000001,44.38855147291702
+0.3420012582695925,0.5148245891140497,6.528875,0.2576051640506055,0.5209554409535703,12,0.0124720399249565,1034.6291451297125,41.27,0.052504024,2.628804385331696,0.9538347386880932,3,0.003639512,263.9280983783143,171.68600000000004,0.0596668626407303,3.3911913261297792,0.000271025,380.6525812495522,0.43723775,986.1176924820218,0.9652459161744448,9.17428516240876,63.06390674435539,0.052087861,0.428445449235018,0.0422415551693794,CN[C@@H](C)[C@@H](O)c1ccccc1,9.108440136788712,699.7736476083916,4.453291827855626,0.2147277345849839,25.049886176932464,0.0153255091205559,0,165.236,49.8056177
+0.3186994815017148,0.3580790116309582,6.461333333333333,0.256906401,0.3678526237440867,12,0.0118446063153464,1035.052816467103,40.35333333333334,0.0453352666044781,2.6225287605189918,0.9425186683475644,3,0.003596098,263.6593059386151,171.82800000000006,0.055516033,1.8344350279778583,0.000244182,380.70618452687046,0.1262836181081659,974.8401892691788,0.9655542834271208,9.257746736369642,57.81669677153325,0.0260005046229215,0.4274534389912106,0.039544055,CN[C@@H](C)[C@H](O)c1ccccc1,9.202190839101538,699.7736476083916,4.731285049395127,0.2178072542409944,23.24166229050593,0.013240009271237,0,165.236,42.83122506020011
+0.3263729682825919,0.6474685727146935,10.796111111111111,0.2347523347867187,0.8119316772680701,18,0.0119215940651941,3195.368295130299,67.94640740740739,0.1921962947382043,3.575945352755492,0.932181361,8,0.001287638,732.8979042582749,268.4201481481482,0.080321441,13.54780071,0.000160378,528.0552146412304,0.4547809698290947,2981.915912215805,0.97080925693707,11.69642452811077,390.02220839226777,0.088137138,0.4642349702908419,0.047734720617422,CO[Si](CCCN(C)c1ccccc1)(OC)OC,11.354576000950276,1050.4444648296294,6.396220804673828,0.2143682715093521,74.99848854,0.032055484,0,269.41700000000003,405.4097767336284
+0.3131390233262245,0.043346512,4.526,0.2835661806805656,0.055631696,9,0.002479318,520.7747576,27.195666666666668,0.006073523,2.1576064556129038,0.8838604004871721,1,0.005988307,147.57255063372716,129.36266666666668,0.0112587403759227,1.069894504780197,0.000162514,320.12949280895367,0.1529867440626362,459.9397386484218,0.9589119956115604,7.255778784521557,12.020929676902735,0.0600352770772333,0.3785465943076727,0.008476959,C[C@@H](N)c1ccccc1,7.195418956295575,507.2002665199224,4.214797266489727,0.1384613865146411,1.119176469,0.0296445304324407,0,121.18299999999996,5.389822034918644
+0.2712677434196933,1.4464004594382749,10.76957142857143,0.2139558968964021,1.6524677151162066,20,0.0253351075410812,3110.795718,69.13671428571429,0.2098515679069093,3.588703502422044,0.913326505,5,0.001612214,625.6009908152439,260.32571428571435,0.1639907446077919,4.909112491,0.000500298,505.5271738425232,0.9233702654103108,2863.5771341611985,0.9715968767069124,12.072244671598432,412.70189071059184,0.0598011327962145,0.5149947199408217,0.097880109,C[C@@H]([C@@H](O)c1ccccc1)N(C)Cc1ccccc1,11.862294438790787,1276.416274477673,6.2117985454023374,0.2778435912964191,191.6957307989045,0.056563063103881,0,255.361,533.5294501909144
+0.2363062081260895,0.988629744010436,12.0171,0.1698227360195791,1.026206280191593,20,0.0163511411289422,3344.1466767296006,72.17124999999997,0.1976891281514278,3.707576427976712,0.9374437796601468,5,0.001902133,540.3112234483008,260.3176,0.1386858575885187,7.114579749466843,0.000562893,505.8161147006156,0.8516647301289496,3155.949037027406,0.9824836735315822,12.933924536282785,373.9709526783599,0.0405924494172838,0.5925522040308314,0.074958053,C[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccccc1,12.83875464951456,1276.416274477673,5.290721930765562,0.1830252441604708,162.65261388684644,0.06590016,0,255.361,521.9303387948211
+0.3925176793460642,0.4624126921788743,6.686333333333334,0.2909270245427856,0.5270826070603807,14,0.023954228622542,1351.3620942515315,48.303,0.108900000241871,2.7878433450524347,0.9559302446048692,3,0.00253136,382.6094622109474,209.01200000000009,0.09457892,5.153808833,0.000269218,411.7461804899846,0.2075317033351019,1290.8323995776404,0.953756130692846,9.3159908439975,147.16703589406504,0.070995809,0.3850859460483198,0.071672202,C[C@@H]([C@H](O)c1ccccc1)[N+](C)(C)C,9.264135977110778,876.2795052667428,4.830120729496207,0.1866333303566155,46.78119040432018,0.006667862,1,194.298,132.40933289731305
+0.2968854210304093,0.0,3.492,0.3874390786810561,0.0,8,0.0,449.0509862530011,18.0,0.0,2.0244536811654563,0.6973482904272434,0,0.004008212,173.97990039468235,132.61600000000004,0.0,0.0,0.0,317.42011996355257,0.0,313.1449375781979,0.9218953087584156,6.850377588133373,0.0,0.0,0.2590100496895213,0.0,C[C@@H]1C[NH2+]C[C@H](C)C1,6.850313114092574,483.5244656234817,4.805820294529112,0.0,0.0,0.0,1,114.212,0.0
+0.3131366646574086,0.043394652,4.526,0.2835617416450401,0.055676518,9,0.002479228,520.7791440386019,27.195666666666668,0.006067649,2.157611473662803,0.8838564019722358,1,0.005988322,147.57151008004564,129.08266666666668,0.0112589296768889,0.5022111490769382,0.000162487,320.6437961533197,0.1529947658303615,459.9416237084277,0.9589133100871572,7.255803036021884,12.018123457279962,0.0600356054537516,0.3785528219715961,0.008476783,C[C@H](N)c1ccccc1,7.195450717,507.2002665199224,4.214816166386371,0.084243035,1.1201068685147657,0.0296434771508875,0,121.18299999999996,5.391285350891844
+0.3133768483551239,0.1037996710943235,8.31765,0.4005887554433013,0.3262595424880793,20,0.002549885,2912.482508191257,64.78524999999999,0.0151546021954832,3.322506540427285,0.7568228033071666,0,0.00064941,1166.4275470325174,316.476,0.007983907,2.310135968385222,3.596751955544333e-05,536.8502532952093,0.2365065210254428,2202.2632796284715,0.9162361124992204,10.603862807287763,68.35446296453469,0.041850211,0.2352312715664108,0.00579079,C[C@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1,9.950773533016651,1305.0916260246509,7.311770792112215,0.2248768551896753,19.718226123431563,0.0302752686132888,0,284.492,41.59332026228808
+0.2910439300535579,0.001756703,3.4975,0.3983116111801162,0.001767623,8,9.98176244621932e-05,433.7444146241349,18.0,0.001443666,1.997651352303451,0.6847354945575882,0,0.003963479,172.76571338176598,130.10100000000003,0.000558261,0.8473156877709933,3.066309567464068e-05,317.0636980694194,0.018184321,296.9965822559362,0.917250128,6.721645112544506,1.2040509234860752,0.0131512802054506,0.2505048880040726,0.000229865,C[C@H]1CCC[C@@H](C)N1,6.721601463760294,447.0343102617971,4.987494126698135,0.1127785440586961,0.5792850946829401,0.003001549,0,113.204,0.4774577498613072
+0.4599906686471107,2.5936919629955297e-05,3.045,0.5699620653333008,2.602115245637657e-05,10,2.234937037288691e-06,565.3710610193594,25.219000000000005,6.247548038323072e-06,2.107778407497685,0.6659125432729923,0,0.002066511,322.24005760560794,166.86933333333337,1.4295867750194469e-06,0.1595672844350441,1.9857471158760104e-10,343.5523304513031,1.7848805469064645e-05,376.4876811400073,0.8216710071954726,6.867901958579537,0.003931134,2.8625089956189065e-06,0.122322574611098,3.221929391443526e-06,C[C@H]1CCC[C@@H](C)[N+]1(C)C,6.867873239042221,631.0266024,5.892111907,0.1659343913184449,0.000419021,9.298990505208582e-07,1,142.26599999999996,0.003143527
+0.4341820734926266,3.4262348037827906e-05,3.448,0.5237430526670426,3.719318996830978e-05,13,7.63093164546369e-07,778.4671712044083,41.02,3.9199810268897295e-06,2.271705988571994,0.707713198,0,0.001735796,407.7167726516362,189.7160000000001,2.435714449716686e-07,0.6586735722397918,1.7830820128890944e-08,369.7844145669045,1.0630494040597682e-05,550.9314912936823,0.8518762907728356,7.366906077440252,0.003192256,1.912526323394337e-06,0.1390117192811827,1.2411830023206782e-06,C[C@H]1CCC[C@@H](C)[N+]12CCCC2,7.208980464418081,806.2621433865199,6.862729698069506,0.092,0.002638142,2.690647751713016e-06,1,168.30399999999997,0.000164621
+0.4275179123675634,0.0,6.19,0.3152098935601762,0.0,18,0.0,1522.759362143323,56.0,0.0,2.7975007014636506,0.9085710811180694,0,0.001892901,479.9888164589586,228.16000000000005,0.0,0.0,0.0,434.1483312982105,0.0,1383.535119945221,0.9490219823596197,9.707939747443843,0.0,0.0,0.3354258392736658,0.0,C[C@H]1CCC[C@@H](C)[N+]12Cc1ccccc1C2,9.561066747,1115.8163850583371,6.8621409311567865,0.0,0.0,0.0,1,216.348,0.0
+0.2992829216854271,0.0,3.375,0.3996748909755113,0.0,8,0.0,440.49129482414224,18.0,0.0,2.005878219030482,0.6868017519318365,0,0.003901101,176.05331023450088,132.76000000000002,0.0,0.0,0.0,319.0317103281161,0.0,302.530193,0.916656959567598,6.776933027,0.0,0.0,0.2485078809078604,0.0,C[C@H]1CCC[C@@H](C)[NH2+]1,6.776848602800359,483.5244656234817,4.978346671070411,0.0,0.0,0.0,1,114.212,0.0
+0.5184858468123836,0.0,3.344,0.3980035577872002,0.0,8,0.0,386.3788740719392,18.0,0.0,1.9611589379853205,0.8758052418694138,0,0.005695177,153.7801665344444,132.68000000000004,0.0,0.0,0.0,312.63606295560584,0.0,338.39264325980645,0.9173838716637276,6.660746121869531,0.0,0.0,0.2344658801115171,0.0,C[C@H]1CC[C@@H](C)C[NH2+]1,6.525065200079542,447.5244656234817,4.243801204,0.0,0.0,0.0,1,114.212,0.0
+0.4264238127895569,2.495517738152828e-06,3.198,0.5729658973729196,2.684896503786499e-06,10,9.65013551836349e-07,635.6410186798178,21.71,9.040053339238632e-07,2.2226601512282795,0.638424036,0,0.001752946,364.20062667423673,166.89066666666668,1.486567680097855e-06,1.157145547,3.006540551430372e-09,357.9169736002951,7.765227833212644e-05,405.80850469254455,0.8195792093780859,6.842919328034913,0.000493956,1.074878340135228e-06,0.129801284782577,1.3803719390320936e-06,C[C@H]1C[C@@H](C)C[N+](C)(C)C1,6.842881273547864,631.0266024,5.790118165503045,0.052797306,0.000594402,2.136936811861232e-06,1,142.26599999999996,0.001042972
+0.4716640967320326,0.0121692263695722,3.1865,0.5705271543392434,0.1273410491136041,10,0.002429746,605.1344384130587,28.219,0.0271517857513718,2.1892463233059907,0.6846683427866915,0,0.001989311,345.2032031072439,167.07400000000004,0.009515195,3.682379663491633,0.0001611,354.84142420341817,0.2309371120585698,413.5769381315947,0.821267628,6.811778951377502,23.88397873831504,0.034474067,0.1177586538545601,0.00351364,C[C@H]1C[C@H](C)C[N+](C)(C)C1,6.676585668486704,631.0266024,5.674996743885486,0.09162969,12.715407266747668,0.031331437,1,142.26599999999996,4.276898055474564
+0.3839504853709133,0.0,5.905,0.4329687271624671,0.0,21,0.0,1825.447940329737,59.549,0.0,2.8504260141184488,0.7607844619288686,0,0.000962577,790.3618712259135,268.3760000000001,0.0,0.0,0.0,459.5836208348122,0.0,1388.7724290629203,0.9014089423226912,9.190262725,0.0,0.0,0.2020597751213238,0.0,C[C@]12CCCC[C@@H]1[C@H]1CCCC3CCC[C@@H](C2)[C@H]31,8.423074588492462,1441.3587576033808,7.232435733824445,0.0,0.0,0.0,0,246.438,0.0
+0.9999877790605518,0.0,1.256,0.9999796525235518,0.0,4,0.0,111.02534687181593,3.61,0.0,1.4986764437973286,0.999992361,0,0.009007067,111.0230877861853,94.55200000000002,0.0,0.0,0.0,255.0537655939654,0.0,111.0244987930222,0.006379227,4.249419217963792,0.0,0.0,1.4086562716203803e-10,0.0,C[N+](C)(C)C,4.062988484659983,211.33187900747836,3.941782929268992,0.0,0.0,0.0,1,74.14699999999999,0.0
+0.4374561848020961,0.4050823440101447,5.48,0.5009353755654754,0.3086179111218441,18,0.0248325534310315,1802.667071611663,64.987,0.038580153,2.940997816915839,0.7306480026400588,3,0.000814835,900.1161291,255.97600000000008,0.0290506093941033,3.3245708422792712,6.653392511740622e-05,468.40094686961584,0.3770797092818184,1318.025703902276,0.8640453988450845,8.982369712,67.95735755649469,0.046778616,0.1540555501636996,0.04327404,C[N+](C)(C)C(c1ccccc1)C1CCCCC1,8.570194387,1200.8889133675166,7.614469925546328,0.1022936948203481,45.57772092,0.031859932,1,232.391,88.60729445185355
+0.643493928,1.4149907452853938e-05,4.574,0.4497208810741637,0.006495292,16,1.632079373148354e-06,905.7603318181511,34.283,4.422009569626795e-06,2.389274641294711,0.9999938526320872,1,0.002454941,407.3393344749807,211.98800000000008,3.031913811221698e-06,0.3186311232003334,2.5586976654416383e-08,388.90976952468975,0.059695310809567,905.7547638,0.8931691492168252,7.400578438527613,0.002373923,1.172754848621782e-06,0.2018320715522684,3.241394844061274e-06,C[N+](C)(C)C12CC3CC(CC(C3)C1)C2,7.003613613,905.5195811109882,4.909552210002548,0.052,0.00400353,5.941544758969464e-07,1,194.342,0.001835747
+0.601933609,3.3081034237270046e-05,3.689,0.442555069,0.001470269,12,1.6548491218459915e-06,603.4119772030197,29.299,4.729823905424979e-06,2.1543733257010635,0.9307806804687092,1,0.003485508,267.0430291627722,173.75600000000003,3.563785855392742e-06,1.037870915940232,5.727895051386815e-08,349.0623434454512,0.1181204284608137,561.6442107,0.8967413289050143,6.731273829217294,0.002796238,3.738799422725592e-06,0.1966723570884078,3.353190833998987e-06,C[N+](C)(C)C12CCC(CC1)C2,6.175776857495559,713.2138415003996,4.259003348988684,0.044,0.003260845,3.930243132999056e-06,1,154.277,0.000231128
+0.6101702976626907,0.1104387296403091,3.337666666666667,0.5874281729055423,0.0310305157536984,13,0.0161348444332862,691.2263599131801,34.51666666666667,0.002220019,2.219707458126885,0.8121229641111581,1,0.002008781,406.1686165827487,190.3040000000001,0.009398816,1.3960099251963674,0.000202613,364.4944870693939,0.2044857178275057,561.1083630881288,0.8088097592542454,6.622654514895225,5.795854885829856,0.0192565514821063,0.091183669,0.022239195,C[N+](C)(C)C12CCCC1CCC2,6.371338169924226,790.7132683648852,5.606162450069458,0.1311284357668692,18.670369665093336,0.0449398034414585,1,168.30399999999997,26.583796706448112
+0.6333958104884547,1.8964107585617285e-05,4.6,0.4441968653555953,0.001674025,16,3.442405864639841e-06,911.3610016,38.548,1.5106831523503672e-06,2.3916272014831725,0.995260271,1,0.002458503,404.8237000802124,212.1080000000001,5.822577207520441e-06,0.33238021017155,1.929620765299747e-08,391.13564660974464,0.056718804,907.0413970102502,0.8959292074423095,7.726833405389325,0.00471513,5.7630686017273725e-06,0.2058865731307051,6.943209640813963e-06,C[N+](C)(C)C1C2CC3CC(C2)CC1C3,7.418922866388712,932.6173311542572,4.819195484006567,0.171999999999997,0.004233324,2.59607830471742e-06,1,194.342,0.002326817
+0.3878176136254861,0.1300512269849114,8.357,0.3716706008742817,0.1368152395672137,22,0.00897833,2637.419824091753,63.25975,0.0216856536164188,3.2330890610344327,0.8518759375153149,2,0.000872823,979.5423107564296,312.6464000000001,0.026392759,2.484884991069513,6.355182084580332e-05,521.4767561223109,0.1481133071939753,2247.358881021797,0.9280472030760912,10.60591689724937,38.61871082958025,0.004462667,0.2630073896598454,0.02255533,C[N+](C)(C)C1CC23CCCCC2(C1)CC([N+](C)(C)C)C3,10.37199963098111,1394.552818442808,7.294157223896211,0.2223309245246763,48.70857452995949,0.0195543930278049,2,280.5,80.62678313091367
+0.4405696019608561,0.4583616145665383,5.936,0.3137080656506582,0.4463275672963572,16,0.020485648,1161.4446336458504,48.4255,0.067242238,2.583292125414101,0.9255005251058732,1,0.002608694,359.07694066546003,213.2800000000001,0.077793323,4.173477852202979,0.000286424,403.24316816045575,0.1187305920630027,1075.078976,0.9474383993580552,8.788697822504307,89.02033878722729,0.059381433,0.3460700126171985,0.059397535,C[N+](C)(C)C1CC2CC1C1CCCC21,8.685204917,1028.617331154257,4.877401301608261,0.1522103807235154,39.34443585824807,0.004985286,1,194.342,84.79663569972705
+0.536520421,0.089813946,3.5335,0.4023816466755693,0.050822944,9,0.019292058,478.6415594339852,21.1515,0.045323277,2.070392727872441,0.8992173139728068,1,0.004709498,191.19216635985575,150.74000000000004,0.0442324872192997,4.183579876830578,0.000148597,327.7836149,0.077024277,430.0927588217781,0.9142185680645905,6.577606678729307,32.04086598117365,0.047727328,0.2350013010854723,0.043831914,C[N+](C)(C)C1CCCC1,6.115183503486772,540.2827377,4.185039605536381,0.108000000000004,8.087119411,0.009675725,1,128.239,24.180497339162628
+0.4252780862568404,0.0,4.431,0.3316328189691908,0.0,10,0.0,672.9654168983167,27.219,0.0,2.2816179153818954,0.8693882832763988,1,0.003895503,223.1774182747655,167.44000000000003,0.0,0.0,0.0,352.94112661102326,0.0,585.0682485016135,0.9434085400199362,7.335126129794906,0.0,0.0,0.3108498288243405,0.0,C[N+](C)(C)C1CCCCC1,7.238181698185092,622.4972774002612,4.339457827575644,0.0,0.0,0.0,1,142.26599999999996,0.0
+0.5167871299391206,0.18937102849247,5.487666666666667,0.3581337385265112,0.1769947384157547,16,0.019134088,1055.2228874454938,42.133,0.0357515709097047,2.509418221589657,0.9630286058848924,1,0.002594184,375.8883901315901,212.92133333333345,0.061862546,2.197405780895315,0.000317004,399.44704435044406,0.4748416413527319,1016.998566124574,0.932153842,8.521897795888409,43.07638497162065,0.017620821156074,0.2937129661904269,0.0496319149109377,C[N+](C)(C)C1[C@H]2CC[C@@H]1[C@@H]1CCC[C@H]21,8.426626507743181,972.6173311542572,4.689911338295965,0.1471084256216716,38.15422728569586,0.022246311286816,1,194.342,62.31033705511764
+0.5032114793097258,0.042647268,4.637,0.4596311377819807,0.3995891970797032,18,0.016791962,1867.167629997044,65.487,0.024233538,2.962080942,0.7619098897103147,3,0.000894398,857.0041754154602,245.13300000000007,0.029219574,1.5438052632716517,9.212944190699538e-05,451.01399751215286,0.0376689763213439,1423.6096322735084,0.8872835900407666,8.641372751581171,35.742378282530126,0.003914403,0.1809088992934209,0.0344249623135543,C[N+](C)(C)CC1(c2ccc(F)cc2)CCCC1,7.908942730968487,1111.5389589420502,7.4163743164919715,0.2976961538213096,49.886324831454125,0.028651175,1,236.354,81.56735918666062
+0.5076310609284063,0.041774603,4.65875,0.5147262558661849,0.4598628475297219,18,0.0223546201999134,1720.1847965491845,66.23699999999998,0.026156447,2.901089350141305,0.7985141015753979,3,0.000907995,884.1543756619221,244.86500000000007,0.0248411434081829,1.6649027497984288,8.917031709180835e-05,451.8347100347578,0.0229004441845276,1374.4457547598015,0.8562398058951128,8.457223260550485,38.023166192609104,0.005169236,0.1362898641258948,0.037557253,C[N+](C)(C)CC1(c2cccc(F)c2)CCCC1,7.908995639320288,1111.5389589420502,7.371722790942008,0.2243368003694445,48.41281116,0.035052489,1,236.354,83.52878425392761
+0.5044544623116902,0.0433122958200103,4.62125,0.5484630927569065,0.3958557390202851,17,0.0208972503508673,1463.0686652627735,60.0,0.016809003,2.763511613115883,0.7313606176741119,3,0.000915593,801.7950956476753,239.45200000000008,0.0152491030570041,1.871497878245628,7.529314216807257e-05,441.57561366152527,0.030714912,1070.5498127738233,0.8352936459765413,8.431250299038144,21.560192396744117,0.003873242,0.1211604076171975,0.032187976,C[N+](C)(C)CC1(c2ccccc2)CCCC1,7.963105859884895,1105.5417839140537,7.395073759834879,0.1693753228779216,36.700276741922266,0.026399532,1,218.364,53.66915478
+0.2784173835165796,0.4154983585810148,13.051285714285717,0.1869518837836053,0.4347678549182315,22,0.005920541,3553.0075724348603,74.47114285714284,0.094326195,3.683360506407124,0.95870815242761,4,0.001483343,657.6076915604506,313.8034285714287,0.062169983,4.405625924041015,0.000206951,543.3214565106871,0.446253785381608,3405.5443266984844,0.9818280894011074,12.636125860253186,235.31464118746263,0.04159326,0.5494791374225377,0.032055315,C[N+](C)(C)CC1CC2CC1C1CCC(C[N+](C)(C)C)C21,12.54762876507374,1562.5528184428088,5.878034758962696,0.2230328977289843,81.59826326,0.0222072510696015,2,280.5,229.54390533663755
+0.3806644478251174,0.5209494327565426,7.3058,0.2700890308438469,0.5522162023554354,17,0.0134020661784285,1547.4870714886051,53.003,0.096441789,2.853537802471501,0.9280688572722742,2,0.002298488,411.3579936777266,230.42880000000005,0.083534023,5.212214538880582,0.000359383,432.482858505297,0.3033189692446202,1438.3943630170252,0.9613866441741032,9.526788542,129.6604795163897,0.044863307,0.4076902520053626,0.0510687814974735,C[N+](C)(C)CC1CC2CC1C1CCCC21,9.446872462931832,1122.110363,5.333110243034715,0.065697489,48.82213137645112,0.0264639270811983,1,208.369,151.82194910766245
+0.2050120313953465,0.0277046049066344,8.337625000000001,0.5408202336546837,0.082517441,18,0.00212438,4028.6194612667214,58.474125,0.002649024,3.914393547010939,0.5473802301976128,9,0.000251255,2178.760817827362,329.1310000000001,0.000207395,1.2277290802193743,3.1830558166084186e-06,612.7695478,0.2071295218899311,2205.184324,0.8411289511790989,11.061946095166396,5.567455959582231,0.000678737,0.1907183976207288,0.003324059,C[N+](C)(C)CCC(CC[N+](C)(C)C)CC[N+](C)(C)C,10.795910601798694,1218.9518516711742,10.374298738647692,0.2354548789046453,14.028195204994937,0.003397324,3,274.517,13.65203313150588
+0.065798518,0.6387248297547151,51.22050000000001,0.038566054,0.6403185489040639,23,0.000486832,17469.92898,92.40507142857142,0.2356415997511567,7.181807561354861,0.987333288,17,0.001614019,660.4038660623454,412.76000000000016,0.033920732,5.412655634250126,0.000461563,791.6542101,0.6830740645951399,17254.98939449756,0.9991800806524462,22.630289697148264,1191.2835648614496,0.0122645069363143,0.8896293759584045,0.0123121433080416,C[N+](C)(C)CCCCCCCCCCCCCCCC[N+](C)(C)C,22.544464157544475,1801.000794312594,5.487945226598718,0.2157458822649555,173.4884082355718,0.009044059,2,342.6560000000001,1275.8222251959678
+0.076815681,0.5316560666388087,42.7334,0.042055535,0.5408211907539258,21,0.000621352,13342.999520453492,83.00189999999999,0.1559469328637209,6.559071051389578,0.988069654,15,0.001895791,555.0919599,379.1756,0.034789493,4.840469906482031,0.000437804,732.1945646141469,0.8147944314200166,13186.455593515286,0.9990323287267332,20.703563717155227,667.0214952696911,0.0113371327559731,0.8801754152925844,0.0128589289072342,C[N+](C)(C)CCCCCCCCCCCCCC[N+](C)(C)C,20.625284399535374,1610.0082587787076,5.322657419701349,0.2400063332497729,148.73180585709372,0.0100228361981169,2,314.602,721.1179457114124
+0.086582476,0.2220228007777679,36.492,0.044034158,0.2479479382278631,19,0.000277313,10341.104102644998,75.29724999999999,0.069759034,6.056753683113464,0.9893526683593185,13,0.002207674,454.0821660800533,345.7544000000001,0.0162260109120444,2.8463844705510777,0.000253803,677.1981733661701,0.4233891125162785,10231.208237853329,0.9990119623037292,18.88804195109792,257.7445361214646,0.008466119,0.874490385,0.006001265,C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C,18.79390742872881,1422.1410823467843,5.085211803977382,0.1878058572036533,52.23615857975194,0.004634411,2,286.54799999999994,267.3513572124529
+0.091925806,0.3580761372815217,32.776900000000005,0.048669008,0.3654055159151225,18,0.000430914,8849.246134294732,69.46925000000002,0.1029752320106454,5.746230136517197,0.9858552658590358,12,0.002348056,429.0267778446256,328.8636000000001,0.022103588723036,3.8985775949394985,0.000341933,648.6585883495688,0.5026556878540726,8724.336089,0.9987807497827256,18.073119063153147,338.08843950897074,0.009706428,0.8619813122075307,0.008255652,C[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C,18.045328218022757,1331.474020984583,4.933564659220891,0.1795545599532346,64.18418523,0.006351669,2,272.521,345.0914531249607
+0.09362627,0.3625499039783416,30.365250000000003,0.0488862944648154,0.3727286743737245,17,0.000680167,7757.043733883694,62.76337499999999,0.1104565668716381,5.522898996220745,0.9849222019765882,11,0.002756717,376.2126537377577,312.0280000000001,0.034313691,2.625181887572494,0.000606749,623.0321489696138,0.8031357907196826,7642.432862407004,0.998722513,17.388273322655568,322.3222704226592,0.004814066,0.8616150751247738,0.012767516,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,17.329396570098822,1237.7094805311017,4.863921867433295,0.2376552124402055,87.36172869402574,0.0113205193135374,2,258.4939999999999,380.9475739924836
+0.109434581007892,0.3448722990080812,26.330428571428573,0.05556512,0.3527318136503286,16,0.000520461,6355.244920288647,59.163428571428575,0.098692891,5.149108328994193,0.9850502195538728,10,0.002870471,351.39545884639176,295.27314285714294,0.025279587,4.945496692153539,0.000459595,591.0733239590766,0.595632166,6261.383908718818,0.9984101812796846,16.20931000506296,254.58019255470876,0.005293975,0.8437139442543682,0.009452856,C[N+](C)(C)CCCCCCCCC[N+](C)(C)C,16.194432525377657,1148.8970448074062,4.773602683864866,0.221596434,51.88312163386371,0.007878677,2,244.467,284.22842273525345
+0.1248043167323683,0.4688791803921632,23.26933333333333,0.059751878,0.4889329872287208,15,0.000577581,5267.712619142713,49.08166666666667,0.097852727,4.836406463,0.9877093376733548,9,0.003218601,312.5754519907702,278.44266666666675,0.026289419,0.3423625267681014,0.000458401,560.0654905532507,0.595054622,5204.4894926518255,0.9981637407728016,15.07451749965909,222.1326475715177,0.006578845,0.8329534271749829,0.009926029,C[N+](C)(C)CCCCCCCC[N+](C)(C)C,14.998439181293842,1057.0920540553034,4.533034500225497,0.085249959,40.138477699813976,0.006994387,2,230.44,256.30965544790257
+0.1508429353358787,0.3130262695858321,19.429,0.073291973,0.3235053543311095,14,0.000724314,4136.297899577067,47.684666666666665,0.087933552,4.435385772524632,0.9862290936908008,8,0.003313939,301.3714902866663,261.6720000000001,0.026711736,1.7138644997247146,0.000397247,531.8559325144178,0.6690312783887826,4080.5104440127975,0.9972564351136356,13.986074187605894,172.4127212184919,0.007574897,0.7983118971569549,0.0103616937082425,C[N+](C)(C)CCCCCCC[N+](C)(C)C,13.97120051,970.356667,4.291114632,0.3704843676414242,31.463625476740003,0.006826145,2,216.41299999999995,199.0024777572204
+0.1798453599873317,0.3419618257814534,16.435499999999998,0.082921755,0.3884021982823675,13,0.000821707,3251.162828475692,39.9255,0.077033669,4.080410283671754,0.9908869542085268,7,0.003718315,268.3162372486321,244.72400000000005,0.0246490252246753,1.051030880810316,0.000317773,502.7501302081545,0.2582331318466919,3222.274758,0.9965067964672132,12.831376477397438,129.20640477821755,0.008359117,0.7748051265882727,0.009874816,C[N+](C)(C)CCCCCC[N+](C)(C)C,12.72037216927389,880.7612003093861,4.341587022025594,0.1720000000000112,21.39061159684819,0.00572669,2,202.386,146.64734221277786
+0.036439583,1.4926504064051298,143.313,0.0397777318749421,1.4849058764522518,55,0.000462954,104353.2622090142,200.0,0.1988016786489612,11.8034344001978,0.977644444944426,29,0.000263857,4122.890102226578,858.0560000000003,0.033635651,4.701056615443642,9.551563079592848e-05,1433.9658616991271,1.7464068526211884,102048.08038426322,0.9991350610661712,40.31276817139029,3513.9866877706445,0.002023063,0.8860005362731329,0.012109808769148,C[N+](C)(C)CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCC[N+](C)(C)Cc2ccc(C[N+](C)(C)CCCCCC[N+](C)(C)C)cc2)cc1,40.22779716,4698.056249888233,9.9507800007216,0.2910505110801201,1181.0878892668457,0.0128149072727769,6,755.3219999999998,4373.523571874112
+0.2156274117664822,0.0,13.723,0.096616628,0.0,12,0.0,2515.174729480076,32.106,0.0,3.7376420827371257,0.9957781748788777,6,0.004097723,243.00770149540207,228.1680000000001,0.0,0.0,0.0,474.6861831823291,0.0,2504.5561016231445,0.9953216702004888,11.911357260614764,0.0,0.0,0.742150653,0.0,C[N+](C)(C)CCCCC[N+](C)(C)C,11.911357252240991,796.3858426486519,3.8903760481733554,0.0,0.0,0.0,2,188.359,0.0
+0.2738820856605943,0.0,10.774,0.1285234999292594,0.0,11,0.0,1826.9878740630656,27.02,0.0,3.3373175966760518,0.9970029813084252,5,0.004245983,234.81087590290224,211.6560000000001,0.0,0.0,0.0,444.7387754,0.0,1821.512357255218,0.991706464,10.648973967476872,0.0,0.0,0.6701119274156199,0.0,C[N+](C)(C)CCCC[N+](C)(C)C,10.55224402092163,709.3228820374302,4.183471696711813,0.0,0.0,0.0,2,174.332,0.0
+0.4689734183749099,0.0,4.53,0.2696581080545761,0.0,7,0.0,536.5221548132167,19.245,0.0,2.2606129949110354,0.9633056381001036,3,0.006658294,144.67754919629638,140.52000000000004,0.0,0.0,0.0,331.9510382820447,0.0,516.8348166971883,0.9629561281597552,7.228735491771712,0.0,0.0,0.407487668,0.0,C[N+](C)(C)CCCN,7.120433717220212,442.79811507816754,4.213920617603272,0.0,0.0,0.0,1,117.216,0.0
+0.3621631426097271,0.0,7.954,0.1833998748171978,0.0,10,0.0,1245.7817087940975,24.054,0.0,2.9115982549844133,0.9983151118404804,4,0.004369449,228.4762094423923,195.0480000000001,0.0,0.0,0.0,407.7227456962872,0.0,1243.682705943604,0.9830383949353332,9.376748771829178,0.0,0.0,0.5592264375139598,0.0,C[N+](C)(C)CCC[N+](C)(C)C,9.376713815858531,627.6796543,3.582864094128838,0.0,0.0,0.0,2,160.30499999999998,0.0
+0.1754079859315236,0.0,19.074,0.080540762,0.0,16,0.0,4574.279625902928,49.487,0.0,4.387767300498727,0.9941156910573324,8,0.002698351,368.4159660434083,295.5040000000001,0.0,0.0,0.0,562.3391952595865,0.0,4547.363151393965,0.9967513158649806,14.419461729898243,0.0,0.0,0.780660426,0.0,C[N+](C)(C)CCC[N+](C)(C)CCC[N+](C)(C)C,14.419461336159664,1140.4229973219103,4.329599319439534,0.0,0.0,0.0,3,246.463,0.0
+0.2135382087337834,0.050757051,8.497,0.5261944069120182,0.1942385718601569,18,0.0117091510782804,3902.9252231142887,65.66016666666667,0.050115989,3.8515937968183054,0.5687433078721255,9,0.000278384,2054.6925197662918,325.6466666666668,0.003916567,5.567179285,2.8334625650822115e-05,606.1291314370509,0.3897490042127612,2217.875429798116,0.8500644953674391,10.99663142596016,114.1670552674134,0.0117130651045705,0.1891657943745921,0.0193053264990899,C[N+](C)(C)CCN(CC[N+](C)(C)C)CC[N+](C)(C)C,10.767630818256857,1175.7530619064537,10.101035429289247,0.2030916596569736,114.87839002334036,0.023953994,3,275.505,68.73016601330988
+0.6592444685984008,0.0,2.717,0.4197723288537817,0.0,6,0.0,308.3685909475016,19.651,0.0,1.8757609200279095,0.9574510762448633,2,0.007396609,129.44460156739194,120.31200000000004,0.0,0.0,0.0,294.5295563014895,0.0,295.24783928279743,0.907629435,6.076161996688372,0.0,0.0,0.2221029101994079,0.0,C[N+](C)(C)CCO,6.037152284121767,338.2571805213645,4.0752171266888215,0.0,0.0,0.0,1,104.173,0.0
+0.219294495511582,0.2455415738000053,13.2148,0.135896133863351,0.2480928064337148,16,0.002396786,2578.982964194386,44.649,0.035046267,3.502539537849471,0.980875359599986,4,0.002829989,349.01329694862125,250.1872,0.0346770252102108,1.9609618888527625,0.00021569,480.86629744677913,0.060930113,2528.671121501103,0.9905738691196168,11.881194531255508,85.79666711668138,0.0255388344292519,0.6531626850205368,0.0170266272259545,C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1,11.879118133634917,990.7016242159394,4.404478470645663,0.1862196552461603,31.659451446148363,0.0115360613091354,2,222.376,54.810821967480486
+0.3239621272065278,0.0,5.534,0.2476267633434261,0.0,11,0.0,850.8683819917774,29.299,0.0,2.471292962003361,0.909204165643806,2,0.004315205,210.6977834638818,166.92000000000004,0.0,0.0,0.0,361.66759560078566,0.0,773.6130773215291,0.9688555031974886,8.376222449887539,0.0,0.0,0.4350866329565519,0.0,C[N+](C)(C)Cc1ccccc1,8.368898203260056,672.4848416196813,4.374370974563003,0.0,0.0,0.0,1,150.24499999999998,0.0
+0.4551041763761653,0.004106717,5.7298,0.329270872328656,0.0139075488583461,16,0.001863396,1128.0410502849395,44.601,0.007861148,2.5566352686663985,0.9230086931067476,1,0.002486015,371.41915603609954,213.1808000000001,0.007290554,2.1628009909152013,5.710894975657559e-05,402.9783484352378,0.069616688,1041.1516520557386,0.9442186689967782,8.783431446586214,9.628081446746362,0.005722023,0.318769596620254,0.005322172,C[N+](C)(C)[C@@H]1C[C@H]2C[C@@H]1C1CCCC12,8.700393215876542,1028.617331154257,5.098051257437856,0.1539329724263134,6.086109482951002,0.006389388,1,194.342,6.8852620670133335
+0.5445666016540736,0.090420016,4.5028,0.4711312076335968,0.075346104,16,0.0153577456235065,994.4767745210536,43.499,0.0306018358445922,2.4458063200195275,0.8679253432257175,1,0.001858603,467.5795970539293,212.93120000000005,0.0247411012369493,2.917749933540359,7.748098185352934e-05,398.3303202237531,0.1190309522559566,863.4030860967189,0.8814488980920435,7.722408401,33.627772816472714,0.0216922977985371,0.1674649829600764,0.029109533,C[N+](C)(C)[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12,7.543021276682057,1028.617331154257,5.725466419384645,0.1008888497307734,14.45029221020687,0.009391102,1,194.342,37.62980062940985
+0.3880417955569544,0.1569293666718465,7.0015,0.3021405669360205,0.2087085783305289,16,0.0117619915111009,1629.0447752075283,45.603,0.047124869,2.916121212215762,0.8963539787147992,2,0.001843282,489.3871126702333,239.44400000000007,0.052077218,0.35112469008277,0.000152741,444.6058617020759,0.445090012489711,1460.6308641453538,0.9524693768606408,9.647111736363168,75.87671633,0.038601764,0.3548223342988572,0.037078559,C[N+](C)(C1CCCCC1)C1CCCCC1,9.497661054556216,998.9344850564584,5.616109787208302,0.044,37.477198115804725,0.005668384,1,210.385,77.24644831802743
+0.2989352043032469,0.86532298,9.924388888888888,0.2442669830144073,0.9076811211570914,18,0.0166694120775026,2613.9047916985423,58.88727777777777,0.1467170487765201,3.4220587725948475,0.8990243547976243,4,0.001528056,621.8154008605784,273.2186666666668,0.1153136765427887,5.305464654690707,0.000435121,500.19165101319527,0.6904756615697484,2359.018290591492,0.967255319,11.167593158065054,261.6716586,0.0572787092583492,0.4509009013005916,0.06687989,C[N+](C)(CC1CCCCC1)CC1CCCCC1,11.058687776647886,1177.2760021151764,6.072708102006232,0.2678639787487545,121.86037099156404,0.0505642813305193,1,238.4389999999999,344.4929214673845
+0.1288953249701656,1.5278561679450058,26.874600000000004,0.1130864065187232,1.6605817778155023,27,0.005153038,11092.375386055932,105.98115,0.300002496,5.654429561984024,0.937158804333548,11,0.000821797,1211.7429145880092,389.1364000000001,0.08561401,6.934082822458792,0.000227507,708.1531190225089,0.6764371256707729,10433.505756539558,0.9928427184169054,17.606003971758398,1170.911759014225,0.0227435108420413,0.7034522538659786,0.038055845,C[N+](C)(CCCCCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1,17.31139511394688,1908.9033151286835,7.731727891,0.2492417300533712,269.05649020324927,0.036574237,2,354.58200000000016,1435.015523296108
+0.5200546254040835,0.6183885630579125,3.388,0.3986663200905933,0.6253206557795361,8,0.052218287,569.4725970989939,24.279,0.079795182,2.185452119689647,0.8574906709472134,4,0.004102565,221.93686271055876,145.48500000000004,0.1126972480376777,4.142312185842372,0.001256211,327.0758084992773,0.3517304822986086,492.2222902614404,0.9090282555190936,7.056641563100621,47.23792516118436,0.024756085,0.2582214319769974,0.1095721056902304,C[N+](C)(CCO)CCO,6.920643434558062,433.9970621714695,4.518172069208088,0.4885396606213222,42.82966400976781,0.089379344,1,134.199,88.21150722178567
+0.4819342363920335,1.352740608,8.191437500000001,0.402244742,1.2918290929215903,23,0.071696408,3342.827853,78.72774999999999,0.2449185912542824,3.546520790791704,0.877850822,7,0.000733797,1253.033438019623,322.6395000000001,0.1533909091272973,16.718921176580487,0.000173078,552.7707473077143,0.4696917327366875,2948.2450610623955,0.9004017379133771,11.155232715947156,634.6712013505046,0.1548584069412465,0.2685858007708073,0.1494506694273349,C[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1,10.609060239278689,1526.019655640886,7.527163120853881,0.2898892029724476,249.4667717957099,0.061308852,2,298.474,660.5629990662371
+0.2694142017600092,0.6830623700839858,8.916666666666666,0.1833499377127987,0.7215376916015668,20,0.0108228943819177,3601.862144,65.126,0.1620526832411701,3.778328135954093,0.8997691796357498,4,0.001511668,643.7099241604491,249.24000000000004,0.1082887706783557,3.962571089033157,0.000513758,482.9660037345061,0.738170048,3257.927916609144,0.9814281071552672,11.327219428670125,309.54266474295866,0.077936725,0.557642965,0.055358249,C[N+](C)(Cc1ccc(F)cc1)Cc1ccc(F)cc1,11.263660578875404,1108.8220293566808,5.799707524278339,0.3369510350184399,147.56344534657035,0.061948743,1,262.323,487.2485564932397
+0.2701386895267428,0.5869659628172588,9.011714285714287,0.208209932032484,0.6147498471145075,20,0.0120910287238606,3320.62424397128,68.46028571428572,0.1607531405110259,3.648836109256312,0.9020584199252774,4,0.001396958,673.8717317284951,249.27657142857151,0.1023895347948427,4.8072910303248495,0.00031732,483.3129399305722,0.7178266661322308,3004.2011439389603,0.976396768216434,11.22203727053832,331.42253436046667,0.089222091,0.5118858993000746,0.056140736,C[N+](C)(Cc1cccc(F)c1)Cc1cccc(F)c1,11.155116530404928,1108.8220293566808,5.808326017001948,0.3031373366940471,126.6178480524925,0.061176647,1,262.323,420.1209664608986
+0.2607359378266344,0.6222501414000533,8.8664,0.2185606976112003,0.6376109188278491,18,0.013788492,2361.027434299317,51.834,0.1407394477817581,3.3135991220767336,0.8913693856980205,4,0.001887712,503.4827674196552,238.82720000000003,0.1108483076152763,4.145827075705805,0.000565378,465.6944807066517,0.7626511910553493,2114.921148303852,0.9737962799991228,11.08619785343594,212.2507222914033,0.083912563,0.4946129327860256,0.0613343623681674,C[N+](C)(Cc1ccccc1)Cc1ccccc1,11.033309519208146,1099.4421174848949,5.696647593697544,0.1555048552296699,105.80018767871717,0.072375723,1,226.343,326.9157040882161
+0.30091408,0.468256320668196,8.719818181818182,0.2390734983170749,0.4951844551234738,19,0.008703524,2497.5054523455715,65.26127272727271,0.092134495,3.309043970250292,0.9066111962637848,4,0.001561247,591.467467,243.5694545454546,0.065809476,4.296166810882498,0.000258273,468.9347617661164,0.5358709204789984,2265.956534276704,0.9702342740694806,10.972244381743408,161.78066099313838,0.081629998,0.4546274506847743,0.0375974000227001,C[N+](C)(Cc1ccccc1)Cc1ccccc1F,10.874823424848598,1105.170056627214,5.880259050098622,0.3332845804567735,67.73186962330372,0.060750966,1,244.333,224.75952031738956
+0.2776300254106006,0.7183676099574661,9.384866666666664,0.2293411329355702,0.7460777855827121,20,0.0124019532975524,2814.8115202063814,66.17500000000001,0.1277752036939708,3.3872712397371174,0.9197791272613312,4,0.001494776,629.6695321546243,248.7786666666667,0.092510715,4.592651004055519,0.000239951,473.0708069058441,0.703149987,2583.666312,0.9717438440168444,11.364681105760544,299.7619302986177,0.1017098466293453,0.4763543054582973,0.054431038,C[N+](C)(Cc1ccccc1F)Cc1ccccc1F,11.317007594257197,1108.8220293566808,5.494885386290795,0.3996442862791298,94.11811288090996,0.061964857,1,262.323,274.6757733789602
+0.4425022108910859,0.0,6.009,0.3283559209204119,0.0,16,0.0,1370.2662675616032,36.603,0.0,2.7710876173512085,0.8940539993550438,2,0.001987074,449.9350421913658,204.59200000000004,0.0,0.0,0.0,421.3531202863836,0.0,1225.0920366947598,0.9445540689640314,9.122137002369568,0.0,0.0,0.3167960611201525,0.0,C[N+](C)(c1ccccc1)c1ccccc1,8.911909307810813,922.4313904318722,5.132890419837937,0.0,0.0,0.0,1,198.289,0.0
+0.4869503954741346,0.2861115436413114,3.476923076923077,0.5272434705654518,0.506492645,10,0.047372404,847.9494130118045,32.72438461538461,0.034953221,2.404664491352446,0.7174319621620138,6,0.001664392,445.5569287354001,171.05538461538467,0.049131665,2.628160454742788,0.000408907,361.7200796525708,0.4831024974474152,606.1279314277025,0.8447822357439202,7.432894189912925,49.73648932947864,0.076831028,0.1484058138778891,0.07818665,C[N+](CCO)(CCO)CCO,7.130144501,515.1707242204849,6.121602725515729,0.4335750380377873,61.32412068289923,0.074294795,1,164.22499999999997,51.304916092101664
+0.6574372871337174,0.0,2.915,0.5407907189460895,0.0,12,0.0,534.1603499463781,33.299,0.0,2.045010956366674,0.9058312591457668,0,0.003135786,288.86895967999664,165.00800000000004,0.0,0.0,0.0,336.76906208058665,0.0,483.8591423776712,0.8411571781193878,6.714058160308117,0.0,0.0,0.1179411704741708,0.0,C[N+]1(C)C2CCC1CC(O)C2,6.599162636732606,665.8238789937755,4.794274663197136,0.0,0.0,0.0,1,156.24899999999997,0.0
+0.3702616936278841,0.0,4.315,0.3893556375549741,0.0,12,0.0,618.8050615108627,28.544,0.0,2.137395214,0.7841289446333789,0,0.003254522,240.93523924680693,145.40000000000003,0.0,0.0,0.0,333.52557943382527,0.0,485.2229598163059,0.9210875026316228,7.078108261393012,0.0,0.0,0.2435768515778499,0.0,C[N+]1(C)C=Nc2ccccc21,6.982789601,670.5189781780002,4.487440621924623,0.0,0.0,0.0,1,147.201,0.0
+0.564596669,0.1221856551423585,4.101000000000001,0.5825027542422787,0.1045145199556669,19,0.0118864971685224,1094.973055670715,49.8675,0.00076814,2.440401121965885,0.7928684190246831,0,0.001245165,637.8522289194545,230.07600000000005,0.007030325,2.0687082897011635,7.128398712745432e-05,409.3786867554125,0.2451713043229877,868.1337483917365,0.8125726512550422,7.516480485618082,1.6529584346693582,0.008364769,0.09342919,0.016581282,C[N+]1(C)CC23CCCCC2(C1)C1C=CC3C1,7.175765637,1143.4876804182854,6.069149447959779,0.3079999999999927,19.11891001814996,0.021662452,1,218.364,22.40922257349928
+0.3389851267940953,0.0119598398963639,8.150749999999999,0.1893735155947016,0.091780137,16,0.002178703,1433.9388181990307,35.803,0.045213382321673,2.824395138182302,0.99620408,0,0.003678465,270.94075787386424,214.9780000000001,0.020508409,2.3772905293556508,7.395288698131953e-05,418.8150256,0.1313125149358683,1428.3812398174475,0.9818381416405976,9.478791196652118,54.43289408303952,0.0111200907479037,0.5480170980288865,0.0112600382864781,C[N+]1(C)CC2C(C1)C1C[N+](C)(C)CC21,9.205313410526289,876.2328224944185,3.9713625660143945,0.1035953666917627,5.979205777719486,0.002103234,2,196.338,51.239992450065415
+0.2794634589911471,0.2094564887780711,11.461666666666666,0.1866055297013803,0.2547484056846641,24,0.004227113,2869.3150636153973,63.269,0.032588051,3.3551847445009457,0.9671879239327638,0,0.001831543,534.9040651205811,287.79733333333337,0.042175638,4.431271547772721,0.000218818,507.3839249973933,0.4312418704152386,2775.521403196506,0.982193616289486,11.660365708643482,59.77615347,0.003477572,0.5495818914477629,0.0213590244074202,C[N+]1(C)CC2C3C=CC(C2C1)C1C2C[N+](C)(C)CC2C31,11.469929180417486,1514.8549692445015,5.385665549171333,0.1789251861036483,57.194471435830216,0.0205059952736185,2,274.452,93.734414075059
+0.4447357135011456,0.0,6.081,0.3474618228934138,0.0,17,0.0,1256.4660969225113,54.603,0.0,2.613773796448002,0.9182602779339528,0,0.002103332,436.5740004404685,224.34400000000005,0.0,0.0,0.0,420.5595187330716,0.0,1153.762907374654,0.9376941301040472,8.757544684,0.0,0.0,0.2954315097363681,0.0,C[N+]1(C)CC2C3C=CC(C2C1)[N+](C)(C)C3,8.506006373415765,1108.6273208771972,5.857553129703726,0.0,0.0,0.0,2,208.349,0.0
+0.4819510735508799,0.4381935307050568,5.4275,0.3290504964959118,0.5095641831289406,17,0.009363394,1001.7285925669536,40.9255,0.020000237,2.461743900186497,0.973862651,0,0.002974784,329.1112360557093,199.58800000000005,0.038085544,1.2647707836505049,0.000250099,393.8730457,0.146110292,975.9392879020376,0.9438838347985584,8.255105795787735,18.915646056761886,0.008981314,0.3283131038562964,0.026858965380994,C[N+]1(C)CC2C3C=CC(C4CC34)C2C1,7.9655877247960625,975.6664539638656,4.6859175154500345,0.0279999999999915,20.681190862389258,0.020788371,1,190.31,39.24554718337498
+0.5439985529297647,0.0,5.017,0.3573145095607155,0.0,15,0.0,852.5300711914588,38.106,0.0,2.372400023053764,0.9968945979892244,0,0.00327257,304.6213643,190.67200000000005,0.0,0.0,0.0,380.8930460252945,0.0,849.8826225941341,0.93398412259384,7.723679336948166,0.0,0.0,0.2966699367467128,0.0,C[N+]1(C)CC2C3C=CC(CC3)C2C1,7.369395340143533,881.0724712907887,4.689998309,0.0,0.0,0.0,1,178.29899999999992,0.0
+0.5236765669387075,0.0,4.38,0.4204130568512226,0.0,13,0.0,751.2306071334466,34.265,0.0,2.2721846701794988,0.920356285,0,0.002914114,315.8271559451722,189.92000000000004,0.0,0.0,0.0,365.0641715398841,0.0,691.3998104621875,0.9073328284753124,7.530086138949541,0.0,0.0,0.2161655924535572,0.0,C[N+]1(C)CC2CC(C1)[N+](C)(C)C2,7.457225700973223,842.0770602340027,4.574651376578939,0.0,0.0,0.0,2,170.3,0.0
+0.7420719410367445,0.0,3.434,0.607864857,0.0,15,0.0,660.9802778440633,42.106,0.0,2.1815863699489237,0.9888135932321308,0,0.002461041,401.7866818286834,194.31200000000004,0.0,0.0,0.0,364.9492215554173,0.0,653.5862835905605,0.7940405002712274,6.810594894,0.0,0.0,0.088693051,0.0,C[N+]1(C)CC2CC3CC(C2)CC1C3,6.670311075981854,911.9010561082562,4.545349075903202,0.0,0.0,0.0,1,180.315,0.0
+0.7147028269415018,1.7346734025203148e-05,3.261,0.5841745816693698,2.361644008619379e-05,12,9.82637682833687e-07,525.2809869757691,30.054,4.930052801999096e-06,2.0956656990556364,0.9956103970432938,0,0.003244555,306.85580082910394,172.35200000000003,1.182629919299627e-06,0.3436887041206375,3.1948388222284574e-08,347.187926778326,6.735146840064488e-05,522.9752119958174,0.8116280294128508,6.306662674481577,0.002681123,4.0046416517336425e-06,0.1028383285338754,1.365236200090436e-06,C[N+]1(C)CC2CCC(CC2)C1,6.006515672695351,688.7627165220345,4.580078873,0.024,0.002283377,2.395008500966078e-06,1,154.277,0.001411301
+0.6277849770502504,0.2480542475627247,3.4045,0.5881057316445295,0.3338350538380537,15,0.029549709,694.2056733130195,41.351,0.0128460238837793,2.1789732086369504,0.8784729037709038,0,0.002166005,407.9216612181872,194.72000000000003,0.023188131,0.930781306,0.000219674,365.2417795716127,0.179484615,610.1760968486994,0.8072257357650687,6.9585255320553445,8.497985257649702,0.001079142,0.091520111,0.0405595193330175,C[N+]1(C)CC2CCC1C1CCC2C1,6.837852537280141,959.9010561082562,5.258244718895131,0.008,23.158934590375395,0.039447373584698,1,180.315,34.84984032528541
+0.6319955671083487,0.0,3.671,0.5488533076076852,0.0,15,0.0,686.4571861882334,44.106,0.0,2.156137778170524,0.9201703738496192,0,0.002442297,376.7642971704765,187.56800000000004,0.0,0.0,0.0,361.0447567262693,0.0,631.6575656465844,0.8359186842798191,7.170185427867262,0.0,0.0,0.1141004017325097,0.0,C[N+]1(C)CC2CCC1C1CCC2O1,7.038500343338519,890.6675318239004,5.074505043776094,0.0,0.0,0.0,1,182.28699999999995,0.0
+0.6638105784715185,0.2284863994416278,3.2725,0.6680795421086707,0.2817817948164325,16,0.022073450790498,793.0110472226887,45.4255,0.003583233,2.262096764800506,0.8400552855065483,0,0.001591028,529.8614911022859,210.90400000000005,0.007611632,0.5525165557883991,0.000139366,379.2412958936236,0.2357137773817974,666.0602641874782,0.7433571398175166,6.943357432486838,3.4535734870572874,0.0112764406337483,0.0544705230697908,0.0245489484171781,C[N+]1(C)CC2CCCC1C1CCC2C1,6.807004726989405,1052.1662061758918,5.833970022068071,0.1315750736271896,21.311895367309788,0.0396666394619886,1,194.342,29.067904801988053
+0.7423844862176582,0.023330355421999,2.9515,0.709349732,0.1181898691522898,13,0.0151746280842427,599.0545456089799,35.265,0.00318621,2.155503521063846,0.9013421602928444,0,0.002122976,424.92975253123006,188.41600000000005,0.005218941,0.4375959113166061,9.010618158114742e-05,359.9867324017404,0.0477775917616458,539.9656702,0.7045321396506884,6.403676017688269,0.6256160445984165,0.002367203,0.038988643,0.015071569,C[N+]1(C)CC2CCCC1CCC2,5.825368457298855,818.2621433865198,5.189848653510795,0.064,8.58491114,0.0200632361671671,1,168.30399999999997,12.58286694272016
+0.3518137790520929,0.1187213994894893,6.077500000000001,0.2858381251038346,0.087571002,14,0.000734443,1162.17472898217,43.106,0.0131480284813054,2.6216230549158217,0.8707520707815821,0,0.0026219,332.22051570880046,206.37200000000004,0.003646421,2.352348499445725,4.982022859288497e-05,399.6905953949953,0.041853783,1011.955968305809,0.9582744723026744,8.546172651795848,10.83171085388335,0.007485445,0.3736438451628475,0.002462227,C[N+]1(C)CC2CCCCCCC2C1,8.381287703771612,889.1943206361664,5.207717328,0.1479999999999961,5.957654193151853,0.00093093,1,182.331,8.349831244033567
+0.1638316899688503,0.362702120246327,19.622833333333336,0.087040463,0.3807500168994079,20,0.001048253,5185.958177285444,65.79266666666668,0.092832928,4.467268218191095,0.980669612,4,0.002204396,448.7922286324408,306.3880000000001,0.0286954624694244,2.763262676232384,0.000207671,564.2142109748529,0.3110830919909394,5086.070826230863,0.996135118821972,14.454861188090632,239.3992296989953,0.0156067540297887,0.7640642375515174,0.0117338844137667,C[N+]1(C)CCC(CCCC2CC[N+](C)(C)CC2)CC1,14.387498740844984,1328.2304391029309,4.780225502402312,0.063118935,41.81764449471255,0.007640915,2,268.489,245.43415805366087
+0.3921361789205458,0.1911971386286136,7.2672,0.2379307852071965,0.1881661808739158,15,0.006463866,1436.173247428477,47.952,0.042069624,2.8221139431597893,0.9633618398297497,1,0.002851024,340.20549554677507,223.26560000000003,0.0460235586522815,1.9999469276252249,0.000256688,420.28942264753306,0.3673300220628579,1383.8356504025385,0.9708860091054784,9.196967290481156,56.09285095516992,0.023910839,0.4592169398653734,0.0269725270512225,C[N+]1(C)CCC([N+]2(C)CCCC2)CC1,9.018986225,983.0261431,4.549450891,0.1366478686259033,26.07804175025649,0.018488689,2,198.354,66.66825971
+0.295222543961066,0.9617760490207284,9.875,0.2282425420725736,1.029066417,20,0.0156679565881091,2430.077057292018,67.889,0.1662775439350564,3.2342156112620786,0.9209065685684912,1,0.00185471,532.3706977689772,246.8213333333334,0.1345398964250897,4.999527343965498,0.000552238,473.4118379322627,0.3668355120303679,2246.758027244716,0.970737817,10.928327824124336,305.6690901832817,0.068340801,0.4808953914950201,0.072992792,C[N+]1(C)CCC2(CC1)OCC(c1ccccc1)O2,10.678677646246364,1175.0571525222467,5.633219402128518,0.2516576157312871,120.51735666775812,0.0307937211705482,1,248.346,356.9945540192026
+0.3991302409417528,0.009976786,6.19,0.2648005379242054,0.057018987,14,0.00135707,1051.0428308755718,43.7285,0.006002791,2.502114660381777,0.9543542213227956,0,0.003429944,278.2805729744192,190.69600000000003,0.007583405,1.5655713538632767,4.070001764260381e-05,384.86759004484816,0.0241482515786657,1003.0682700207803,0.9642895889962908,8.438816754364229,7.311819132093092,0.0151988204624542,0.4135168073210149,0.004941865,C[N+]1(C)CCC2(CC1)OCCCO2,8.304789022031887,755.6825594936003,4.34287566,0.0160000000000053,3.2579381050488507,0.000151479,1,186.27499999999995,7.137275878
+0.4451306389421508,0.0,5.413,0.2764640957995486,0.0,13,0.0,861.6946983962267,35.02,0.0,2.373806684300267,0.9763297938123244,0,0.004098306,238.2276456473776,175.00800000000004,0.0,0.0,0.0,366.50028589027886,0.0,841.2982072143612,0.9610242472142616,8.091660087398632,0.0,0.0,0.3995509102666064,0.0,C[N+]1(C)CCC2(CC1)OCCO2,7.8212107984189565,670.9195353086318,3.968991427286831,0.0,0.0,0.0,1,172.24799999999996,0.0
+0.4816100511277791,0.3987981093393773,4.266,0.3795542108566273,0.3964059220949898,12,0.0280837675306491,690.6258768921375,34.676500000000004,0.077025981,2.243256193828244,0.8793990356939445,0,0.003436123,257.27866486690783,173.10000000000005,0.075054191,7.637168649996198,0.000230476,356.3372811349513,0.2133782534170492,606.6310396913129,0.9222221399631056,7.262879310782146,71.09524737954831,0.070916429,0.2625763473680672,0.068236556,C[N+]1(C)CCC2CCCC2C1,7.214169668792488,772.7627165220342,4.906787090514646,0.1959999999999979,20.14143085644848,0.009911921,1,154.277,55.67566288078695
+0.4952522249329531,0.0112031382903698,3.4225000000000003,0.5030240622575333,0.0212654987081544,12,0.001374133,647.4903233377843,35.054,0.017858355,2.176075500606486,0.7554334027161398,0,0.002326725,325.64630438512273,173.25200000000007,0.007232912,2.822159343658967,0.000212901,353.37480052803505,0.1915162816366438,488.0589472981084,0.8642680894356174,6.682387609581806,24.10389793351942,0.0424380565045908,0.1470038910283166,0.00236096,C[N+]1(C)CCCC2CCCC21,6.276975026365062,772.7627165220342,5.292507719149452,0.1159999999999996,10.59614206676514,0.044676213,1,154.277,10.718526195086952
+0.4950020527832475,0.0461381228150621,3.721333333333334,0.496915477,0.3285747717880997,13,0.0126504315451692,771.3300254772361,40.35333333333333,0.0173511316947059,2.2797683568490417,0.7713910883580796,0,0.002020564,383.1617440031184,189.38133333333337,0.0133635126083529,1.91830738611292,0.000198045,368.7633599,0.2509977478901843,595.0770589860109,0.8674269724354962,7.191877600943751,8.528545676480308,0.0247400057891328,0.1504480841649385,0.022032316,C[N+]1(C)CCCC2CCCCC21,6.754538555666116,852.2621433865197,5.654623177499741,0.2126990570944912,14.460851569683374,0.045732262685306,1,168.30399999999997,37.16299459742967
+0.6277022991928093,0.0,2.758,0.496370701841834,0.0,8,0.0,337.0986953815044,20.0,0.0,1.870386643289316,0.8741701584025292,0,0.005224356,167.32591601648397,133.58400000000003,0.0,0.0,0.0,306.70163929538285,0.0,294.6816199389356,0.8681106648078027,5.9435101387984535,0.0,0.0,0.1467072484391517,0.0,C[N+]1(C)CCCCC1,5.839453838,475.52446562348166,3.792672163172557,0.0,0.0,0.0,1,114.212,0.0
+0.5140638123337696,0.052420822,4.035666666666667,0.5065875342090922,0.0202192620893578,14,0.0117998653832974,912.607879,40.26933333333333,0.0149464934551309,2.3973884426972867,0.7915411407913618,0,0.001713965,461.7404604,205.9093333333334,0.015244869,1.7291117579603636,4.465968296742071e-05,386.1040311,0.019498041,721.6175208737001,0.8618807978658273,7.281194934724628,29.083275701893783,0.0466335714041404,0.1403670091198151,0.019781902,C[N+]1(C)CCCCC2CCCCC21,7.159033953207742,953.1943206361664,6.245966424796669,0.121208727225208,3.006732870482612,0.0258320158896686,1,182.331,2.1364438114873647
+0.4550480161475575,0.1218243128732383,4.3445,0.4977329462468274,0.068747695,15,0.0181922421978749,1119.1624303337114,46.23675,0.0159921683844703,2.526583841154071,0.7428943154800687,0,0.001339587,556.4379520412374,222.46800000000007,0.0211016187847857,1.7777775527308015,9.24512748718017e-05,406.2003309636882,0.2487301865654854,831.4520859761828,0.8665648201562549,7.868144228,25.61078247725177,0.0239622265835625,0.1525357299724058,0.031565313,C[N+]1(C)CCCCCC2CCCCC21,7.793379802058261,1045.4497518061694,6.513333058111817,0.3939340046251392,27.36390543261352,0.0184590947180516,1,196.358,28.951057899569225
+0.3448288067193302,0.051846497,9.3735,0.2993889911760058,0.06322082,21,0.000763848,2661.562624075233,65.929,0.0112369030269596,3.237652579021716,0.8783276338413841,0,0.001102431,796.8811925725701,305.38800000000003,0.003438383,1.1953280898430592,1.5923227851058703e-05,496.2536460331197,0.1369025365704965,2337.719133251691,0.954127728650232,11.001997729312334,15.87448739271349,0.004587053,0.3546093759766828,0.002434321,C[N+]1(C)CCCCCC[N+](C)(C)Cc2ccc(cc2)C1,10.902114198915044,1408.0774924248035,5.736045026,0.171999999999997,11.231744705255323,0.000306698,2,276.468,13.126705110350484
+0.5678457449912536,0.1860344789693483,2.5856666666666666,0.5184265085056742,0.1255077580930385,9,0.0188575103221502,452.1417792634005,27.862333333333336,0.009120405,1.996179125264114,0.7773853797948626,1,0.003324853,234.10465871039187,143.0586666666667,0.0197151495829115,0.9404092718960038,0.000116622,319.47536366387834,0.1314327961724002,351.48686695292525,0.8543790079381929,6.365601229208541,9.919814568762938,0.016669612,0.1334430036525358,0.0302466589496319,C[N+]1(C)CCC[C@H]1CO,6.256509892190742,531.6669350046016,5.182851631557656,0.016438437,8.393492111011236,0.000558814,1,130.211,7.645982924874866
+0.2985262416582932,0.5107684286351412,8.591,0.1864278089243795,0.5160735784233909,15,0.006114251,1628.4654478640862,41.718,0.081512998,2.9660452000379998,0.9502603335576528,1,0.003189118,300.0337279748158,219.34666666666672,0.056170377,3.541875035774346,0.000253553,427.5631191684243,0.04133242,1546.3962275831493,0.9819715712603032,9.947631567479249,117.89223565281917,0.0551421281369765,0.5492815223795448,0.030645085032648,C[N+]1(C)CCN(C2CCCCC2)CC1,9.889639524788215,939.0508822412612,4.362996680921062,0.095181698,26.495337496913294,0.0167503971389725,1,197.346,99.50073555581164
+0.5439959763802747,0.0,5.017,0.3573119717285486,0.0,15,0.0,852.5343345309897,38.106,0.0,2.3724023623210257,0.996890006,0,0.003272561,304.62072403755406,190.72800000000004,0.0,0.0,0.0,383.2128541653672,0.0,849.8829575004822,0.9339850934888934,7.723660951,0.0,0.0,0.2966719728772903,0.0,C[N+]1(C)C[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1,7.365203928381302,881.0724712907887,4.708759465962215,0.0,0.0,0.0,1,178.29899999999992,0.0
+0.2353344350142906,0.0,7.36,0.5506841973656663,0.0,24,0.0,3204.135764388765,44.464,0.0,3.4181054481514184,0.5529687481765704,0,0.000313391,1764.466931663053,301.09600000000006,0.0,0.0,0.0,554.7912543535023,0.0,1771.786942621834,0.8347136723282612,10.13364400795686,0.0,0.0,0.1815568625989979,0.0,C[N+]1(C)Cc2c3c(c4c(c2C1)C[N+](C)(C)C4)C[N+](C)(C)C3,10.06233963565112,1334.6291663492118,8.593448535449195,0.0,0.0,0.0,3,288.459,0.0
+0.2246484126964271,0.0,5.664,0.4045228509381842,0.0,17,0.0,1278.9349793184792,44.603,0.0,2.5979260868110856,0.6883060994140531,0,0.001330424,517.3584239984789,198.94400000000005,0.0,0.0,0.0,404.7857802611539,0.0,880.298747,0.9145278908097028,8.284858779,0.0,0.0,0.2430535138128059,0.0,C[N+]1(C)Cc2cccc3cccc(c23)C1,7.998613709941024,1040.037762411134,6.785807462158521,0.0,0.0,0.0,1,198.289,0.0
+0.4240520509908158,0.1720751642865203,5.3786000000000005,0.3019275175371184,0.1547464634719256,13,0.012385273602296,954.0660900003426,38.069,0.037025124,2.503507582546137,0.912274532722268,1,0.003208824,286.2361327123556,189.872,0.0534217452884902,1.7311343565543638,0.000289249,384.0367161490535,0.4399814823153381,869.8667627178984,0.952450632,8.145917664808291,47.167990496848645,0.061474411,0.3575755700268184,0.0390406621448494,C[N+]1(C2CCCCC2)CCCC1,8.062925693037341,819.7719184,4.6133831440610304,0.1801688097313174,23.29357501270432,0.0314912306190376,1,168.30399999999997,43.75101553961547
+0.3908200086570115,0.3018695832004571,6.48785,0.2916404254998226,0.3252747480730801,15,0.009996705,1380.6286659902294,47.01425,0.0413499407769365,2.7763917065611867,0.9031839080291622,1,0.002264715,400.61799165276096,223.19040000000004,0.046733899,2.2551756735956525,0.000157376,419.76952474854113,0.170201375460891,1246.6175503754173,0.9559093187551044,8.879894143442161,62.64877239483654,0.0508072857267725,0.3700852730395702,0.0329135597730838,C[N+]1(C2CCCCCCC2)CCCC1,8.678192580822335,990.9595268104964,5.417919171,0.2248640478155615,27.968542750001063,0.022433064,1,196.358,57.55268054440955
+0.3529447165268854,0.3977078187967345,7.537350000000001,0.297278385097632,0.3712736890610019,17,0.0180888934337974,1908.9353041977636,55.342000000000006,0.074940793,3.038109934287356,0.8786337358875256,1,0.00158159,560.0943928838249,256.61760000000004,0.069759266,3.5437290518423774,0.00014074,457.32111811624816,0.3152205850441451,1676.186729582157,0.9531522000845676,9.725664659439373,141.3666786754002,0.073036063,0.3636093059368532,0.052907818,C[N+]1(C2CCCCCCCCC2)CCCC1,9.631480171605968,1167.076798310375,5.907456404099237,0.3038694456505964,53.63491881032059,0.0228972162031147,1,224.41199999999992,117.72186114455482
+0.4472746783647421,0.4034140227289691,6.317941176470589,0.4624629045679271,0.5664567484131915,21,0.032760707,2174.150531140865,73.17923529411765,0.058055249,3.0667385418462096,0.775384638,3,0.00078662,1000.483191925064,278.5971764705883,0.0446124268946793,2.404988064181551,0.00012119,490.4811728247743,0.3867870117088748,1688.0984994569667,0.883974145,9.624052953,105.17503150100131,0.037411969866635,0.1823878488272566,0.060369765,C[N+]1(CC2(c3ccccc3)CCCC2)CCCCC1,8.994043303204004,1410.2251182563443,7.596123540894703,0.1478171506781383,96.63068505048682,0.0502880205862011,1,258.42900000000003,162.08982077660193
+0.420767479377759,0.4391721923026948,8.213650000000001,0.3741609185842436,0.4043659611632451,23,0.020518876,2836.016234448928,81.78800000000001,0.073053008,3.3184783451877293,0.8524582611970084,3,0.000815878,1054.7258272623342,311.6956000000001,0.052367626,3.8661145125309178,9.787934604793928e-05,527.7123750815507,0.3855407236027722,2421.9883480654585,0.925892751,10.70546578554656,139.90735076582868,0.032129498,0.2643200647063288,0.048012467,C[N+]1(CC2(c3ccccc3)CCCC2)CCCCCCC1,10.099360740915497,1595.6849359850266,7.422678172862892,0.180567549687083,84.77336266607529,0.042889556,1,286.483,222.96108264782012
+0.1031472109848281,0.1674865768394191,38.874,0.078912154,0.1542321978603613,34,0.000516561,17219.685041655066,129.825,0.052863343,6.377463037616334,0.965676654163716,8,0.000717442,1360.8122865760306,484.5600000000001,0.0167081238637508,3.0764404590914296,7.802874422739044e-05,811.3729364288786,0.4354960715457263,16626.089295612263,0.996860082108118,21.220458690296468,301.87077812874304,0.003243528,0.7828081953371436,0.006525475,C[N+]1(CC2CCCCC2)CCC(CCCC2CC[N+](C)(CC3CCCCC3)CC2)CC1,21.15544613188179,2473.9902873684478,7.262562467940482,0.064,136.18790507503206,0.008475617,2,432.7810000000004,145.5621039016387
+0.1148939786075592,0.5371275239841271,28.377,0.057141897,0.5369128192488782,21,0.000605201,8156.265524,75.5615,0.1167861705699074,5.430993114320063,0.9873684040648524,9,0.002181131,462.5964261315269,324.1464000000001,0.027461057,4.202312673282566,0.000328785,624.2954730353524,0.3596325660826375,8054.851095690157,0.9983118623160568,16.688124381831493,372.43033843152494,0.009930194,0.8397722644869665,0.0103857056285128,C[N+]1(CCCCCCCC[N+]2(C)CCCC2)CCCC1,16.52992242727107,1461.9171951179717,5.053227799266162,0.2536025236467464,66.45036442307554,0.007221808,2,282.516,405.57145482496793
+0.1352068918366407,0.4325317206766933,24.2509,0.068585626,0.3575047615640837,20,0.000916368,6629.454250125442,70.4705,0.1128347738542585,5.0336742975523645,0.9851075458338826,8,0.00223089,450.7214457,307.4544000000001,0.032957699,0.9876294307919988,0.000324733,595.6409873342006,0.4730952195224723,6532.543419767777,0.997561976,15.600635051612752,318.8729918789137,0.012412684873699,0.8102988816704222,0.0128560073872408,C[N+]1(CCCCCCC[N+]2(C)CCCC2)CCCC1,4.863458258,1371.249989111585,15.497397122678446,0.1320751301343391,63.47156013615808,0.007350983,2,268.489,352.5724830261201
+0.1457723457747736,0.4310735351583731,25.6125,0.076520118,0.3491071192641113,27,0.000531688,8734.238039,79.97274999999999,0.071672075,5.188875059284088,0.9867183440472655,7,0.00148589,666.7171254913467,368.2620000000001,0.0173717434942812,0.3459893907767951,9.806218362748627e-05,641.2744662799284,0.5851328850902213,8619.876362226434,0.997044751362936,16.087454023548474,239.96600666491668,0.005628619,0.7901138410567158,0.006793571,C[N+]1(CCCCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2,15.975511356581876,1822.2640349176615,5.380549334723118,0.2458210731406121,40.32696751831829,0.007202404,2,334.5920000000001,296.37724190192176
+0.1482938071372768,0.4650415551205852,21.19995,0.072300681,0.4571377967843654,19,0.000682818,5463.487930818286,61.27449999999999,0.07202416,4.700288708531663,0.9862572146150604,7,0.002528378,393.44395355060544,290.69560000000007,0.0229823743456995,1.6388442028429866,0.000237369,565.1482176942925,0.1769872127478237,5389.220499499372,0.9973415797511878,14.64895137929712,177.01483019708164,0.008874871,0.8007498657929835,0.009050888,C[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1,14.452896942083722,1277.4852791994808,4.920842568401988,0.1826642822228817,36.003149437057345,0.00673299,2,254.46199999999988,200.31546842099337
+0.1501780302381524,0.619263704,22.2069,0.076705076,0.6592177484872139,20,0.001226882,6052.558457348747,69.79575,0.1114639928163173,4.818165652861351,0.984371083,7,0.002185169,459.8337873870128,306.8208000000001,0.037274409,2.2665472354612723,0.000317983,583.6076980347535,0.4521716331271705,5960.073343903353,0.9969415198601752,14.91955853091687,299.45874212041394,0.0140579528707862,0.7899860775190244,0.0149141563549414,C[N+]1(CCCCCC[N+]2(C)CCCC2)CCCCC1,14.80621808170086,1479.249989111585,5.093981941456019,0.2106963692140876,64.99013893,0.008584925,2,268.489,337.37719162778194
+0.1770451014028013,0.8256865693256921,21.3087,0.1008433170841914,0.8732916209914475,21,0.00255386,6191.075991781039,74.73299999999998,0.1799573371106933,4.768575539973247,0.9787302581022964,7,0.001636095,612.5860746984492,322.97600000000006,0.055477924,3.026565156684746,0.000257856,599.3569589312589,0.2804800064816284,6063.075616,0.9946184098199848,14.571864193651928,510.3892489506099,0.0277092159329012,0.7321050243574356,0.023628839,C[N+]1(CCCCCC[N+]2(C)CCCCC2)CCCCC1,14.438891292164422,1453.917195117972,5.588270026166274,0.2492099516472021,92.32962583471584,0.0114215924376276,2,282.516,545.6989600048778
+0.1483967464789777,0.7223251637186029,25.44815,0.086540415,0.7462178374958607,23,0.001180798,8090.369676499657,84.54769999999999,0.114784631897924,5.183762348683123,0.9779676180457584,7,0.001427451,695.0341703631946,355.9456000000001,0.0335943846710485,2.951616059053711,0.000179803,639.4570019,0.253055207218039,7913.6764717940705,0.9961542455873892,16.02033340688823,393.0499233047842,0.0179593707733706,0.7652207819440242,0.013641162,C[N+]1(CCCCCC[N+]2(C)CCCCCC2)CCCCCC1,15.907421177043224,1625.7846038475225,5.831892941454472,0.2070532298709604,79.67224918789162,0.008476804,2,310.57000000000005,421.1398173688656
+0.1996254915321968,0.2537660127608258,20.944333333333333,0.097935775,0.2322220294187462,26,0.000883249,6831.580917026742,79.12366666666667,0.070853069,4.719869742348877,0.9933874866985444,6,0.001494658,667.060209,351.6853333333334,0.0213517890221161,2.5695532366873617,9.329461684444212e-05,610.1557541975377,0.2311674891346083,6787.139696254099,0.9951521642204628,14.581503363648784,223.19859634093308,0.0112624496260162,0.7390133562183286,0.008942816,C[N+]1(CCCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2,14.526077814261823,1728.3860455687677,5.468989045535157,0.06703896,39.13386830524372,0.004087456,2,320.5650000000001,245.0991909575228
+0.1809310573236093,0.3231322633671268,17.502705882352945,0.088744759,0.3572071256258213,18,0.000952474,4263.60975293594,56.77876470588234,0.0585716619933708,4.287323637391731,0.9849845650983592,6,0.00262937,377.0892750494043,273.9995294117648,0.0244173573432851,1.911965390549684,0.000213313,534.5538096730279,0.1402787594074412,4199.891365363254,0.9960024993932612,13.551800464527629,130.09533200524473,0.0110848187661874,0.7601728039493727,0.010123331,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,13.48525282087001,1188.672643181049,4.856138875321519,0.1455206141237303,30.710364825145355,0.00468389,2,240.4349999999999,138.68688844639897
+0.17969031,0.5561847784187196,18.40995,0.092806398,0.5897709418620973,19,0.001410246,4755.2819012568525,66.6815,0.089578149,4.401948594547905,0.9823328489726608,6,0.002272123,438.1950811133793,290.1240000000001,0.035321508,1.4524376386219544,0.00027083,553.3366554678314,0.4250590678894914,4672.104162293892,0.9955744646616278,13.90869724498867,215.4624638,0.019167894007897,0.7505396891057772,0.0147128887906433,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCCC1,13.72692193369846,1381.485279199481,5.000397093286089,0.1922082204277446,49.55182693271238,0.008956697,2,254.46199999999988,233.59624171866363
+0.1771336617613017,0.7191618849964795,19.53335714285714,0.094483079,0.7939900071140017,20,0.001884762,5329.6035540559615,67.40350000000001,0.111786730186565,4.536468477751241,0.9810491463734292,6,0.002012323,497.9874919071794,306.1851429,0.045177965,1.5992713128521148,0.000297057,571.5768441421476,0.3208825491369345,5229.882763778618,0.9953443683206776,14.21224067476533,297.8125357612499,0.0243687597759632,0.74684208,0.0189468687454884,C[N+]1(CCCCC[N+]2(C)CCCCC2)CCCCC1,14.041202376352624,1363.2499891115845,5.242115116251126,0.2791310130547735,71.64038937917252,0.010075550006062,2,268.489,317.24358380684583
+0.1761607342348892,0.6332721813266817,21.4676,0.1018080655649163,0.6857237744271623,22,0.001971067,6512.919894326779,78.72999999999999,0.1117951201405589,4.776035816729863,0.9769802390164258,6,0.001504071,657.6883897765739,339.2996000000001,0.039661228,2.782646392964534,0.000170648,609.0425929182977,0.3907804620082808,6365.403144339189,0.9946558729704792,14.995666989562611,325.60864669597964,0.020479206,0.7289708467951977,0.0170565836197107,C[N+]1(CCCCC[N+]2(C)CCCCCC2)CCCCCC1,14.910268191320464,1533.4422217537387,5.617541421323262,0.205188303760236,72.55819227566343,0.0138979104467617,2,296.543,368.20952233164974
+0.1829802770984436,0.3092573273677251,18.61827272727273,0.096165394,0.3298671447195717,20,0.000853523,5322.754404399753,71.00236363636364,0.065647441,4.516602396507825,0.9775551594718048,6,0.001926799,510.3507633245925,299.2894545454546,0.022847703,1.827356847773646,0.000160027,563.3302814,0.3376212491237119,5204.034227706401,0.9953210447468612,14.009050484630428,167.56036852285538,0.0134917712288506,0.7417370759503906,0.009354484,C[N+]1(CCCCC[N+]2(C)CCNCC2)CCNCC1,13.833915002840046,1286.0388390138653,5.335485767245225,0.2315561442369511,36.41912041145476,0.00745144,2,270.465,190.88437343971205
+0.2202769427292853,0.164923608948318,16.471666666666668,0.1310339786475059,0.1598490466175716,25,0.000813289,5218.429572922443,81.85566666666666,0.035198159,4.230499584461826,0.9717825960480696,5,0.001423831,683.2043930198589,334.98933333333343,0.0139391325481093,1.89350919926974,4.894995007896323e-05,578.0213065010103,0.1178684493713012,5071.424449936193,0.9913579728581569,13.224220654914914,94.50940136,0.014487206,0.661739202,0.006229338,C[N+]1(CCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2,13.18162951277455,1631.2541258298854,5.882533923925176,0.3379204377101584,20.485391910744823,0.007663865,2,306.53799999999995,111.6435113941617
+0.2159531243444057,0.3062873296233233,14.193416666666666,0.1121028825211366,0.2747069531760761,17,0.001173797,3264.8874030701804,48.6225,0.0390747075927972,3.8821059020916295,0.9785182216457828,5,0.002689799,365.2711646353702,257.32266666666663,0.0224370242563541,1.681337612275403,0.000172923,503.4525168838284,0.1083417508898644,3194.8078337761176,0.9936466849825588,12.415445991152003,77.81105206483045,0.0129624490776182,0.7047503677504746,0.009890973,C[N+]1(CCCC[N+]2(C)CCCC2)CCCC1,12.155562209571356,1096.8674133313689,4.920461496839697,0.1355810540681204,23.216659104739268,0.005115034,2,226.4079999999999,80.07821372900453
+0.2085751046050954,0.7984515091148895,16.2265,0.1129632958790391,0.8793999483220505,19,0.003347356,4190.308158221772,59.69556249999998,0.1216832414302182,4.146462801916388,0.9779655496439036,5,0.002155876,466.1261862020904,289.53850000000006,0.060591487,2.0524772426431075,0.00035431,540.4482886587921,0.4847611875695027,4101.109785243075,0.9932337826348022,13.27715237829039,271.9973255408695,0.0246823330708476,0.7043991065091053,0.026734659651349,C[N+]1(CCCC[N+]2(C)CCCCC2)CCCCC1,13.13885478398467,1269.4852791994806,5.104571294614686,0.2758219534409777,76.63897195156345,0.0144339965155669,2,254.46199999999988,313.7409172980301
+0.2392002886269477,0.8177142160607909,16.26275,0.1524544908015741,0.8420708858075845,21,0.004556911,4800.783213858491,72.18724999999998,0.1352578961536207,4.237550615658117,0.964595392,5,0.001355793,722.3067356504297,322.5848000000001,0.0591580960489707,3.3553453857743447,0.000177895,577.2527114610396,0.2941402510738961,4633.433658734519,0.9878896484542168,13.129949770023956,347.35275341062845,0.0348166038952202,0.6176335904318233,0.0284763985497566,C[N+]1(CCCC[N+]2(C)CCCCCC2)CCCCCC1,12.885315094802548,1437.9171951179717,5.885632329610592,0.1846232921383454,83.94613261380225,0.0165400748348643,2,282.516,377.5085472188034
+0.2243128207118235,0.8261955354390327,15.25711111111111,0.1210142706658331,0.9139467929342332,19,0.003419433,4144.656285029165,60.195111111111096,0.1231161547648216,4.112444417,0.9744529574419216,5,0.00202084,494.5222311831287,282.41777777777787,0.059819033,2.589506610801763,0.000330684,532.1328459028147,0.3439369738562005,4042.456462453128,0.9922907994861676,12.741132604700182,271.9533219746136,0.025832557,0.6858677012770884,0.0265108096329388,C[N+]1(CCCC[N+]2(C)CCNCC2)CCNCC1,12.534674375899131,1193.0450603334612,5.318062664827293,0.2664473171932923,76.03297196030671,0.0168252598607485,2,256.438,321.4863885982216
+0.2725674788230462,0.1726330458745261,11.046,0.144582194904222,0.1691279306861887,16,0.001566046,2388.260000185044,45.06657142857143,0.019324272939973,3.4529210846813414,0.9761061317156926,4,0.002840681,344.9409491665796,240.6891428571429,0.022870676,1.4090209010196126,0.000181424,473.32918410964567,0.1566419914761908,2331.252281675267,0.9894339040342784,11.159728192160449,36.036334634945646,0.011700953,0.633465598,0.0106811030818544,C[N+]1(CCC[N+]2(C)CCCC2)CCCC1,11.151755292647474,1010.1317376294304,4.870966691,0.1149352967933704,20.76482357585849,0.006897206,2,212.38099999999991,41.96651032986711
+0.2690426476368011,0.7263116677546679,12.14955,0.1630481974630488,0.793955864,18,0.005764748,3017.5720526527275,56.29825,0.1159448360090161,3.648923985003552,0.9625378756658248,4,0.002030783,484.5561857294683,272.9004000000001,0.069659404,2.911003691441031,0.000322238,508.0803027853384,0.3707985252404694,2906.950137041259,0.9860113135660348,11.628424678488631,223.045915195794,0.034940441,0.5966682223602995,0.03411367,C[N+]1(CCC[N+]2(C)CCCCC2)CCCCC1,11.45425411410848,1180.672643181049,5.3276140997678105,0.2541240641891291,67.58988047304311,0.0182687420309983,2,240.4349999999999,250.85839311127663
+0.3459385177702085,0.805743294,9.478000000000002,0.2164492019533264,0.4076224555361724,17,0.0130065181811541,2231.0628303051585,48.69166666666667,0.1335898175208103,3.2708545599926726,0.961385333,3,0.002096131,471.5804486349593,256.58933333333334,0.096157506,5.010535836929999,0.000371171,475.7448545606224,0.9198020572631485,2149.8850290366227,0.9746784735354752,10.635822725707978,210.9935303449149,0.042691702,0.5004101563248339,0.054611782,C[N+]1(CC[N+]2(C)CCCCC2)CCCCC1,5.297533269,1088.8674133313689,10.497057822760334,0.2496148143751793,73.50838029774754,0.0296237071027724,2,226.4079999999999,255.8080795593924
+0.4421703414661713,0.5205941236717285,6.06,0.2163216194999458,0.5752056887026391,15,0.009153521,1515.8335461797662,45.214666666666666,0.084275997,2.9100403321328883,0.961089107716234,2,0.003024642,322.35620633982506,194.66133333333337,0.075537835,3.191593763529255,0.000348154,402.7566304966453,0.097055017,1454.907461372036,0.9753265057063673,9.040320248,128.90554464166462,0.1237876744232635,0.4987059793702068,0.0431204969870303,C[N+]1(Cc2ccc(F)cc2)CCCC1,8.877371711465344,877.0152726448341,4.967891194220102,0.1250208871437984,40.02577030111416,0.019913669,1,194.273,101.39295299593464
+0.1816093685171577,1.103479874181142,21.637944444444447,0.1247372383605435,1.146761301169493,31,0.00456219,9520.815018538346,109.47572222222225,0.1631268684946948,5.102952304669303,0.9492432417574568,5,0.000855105,1167.8175874095082,400.2097777777778,0.075554327,3.759977852470149,0.000210448,679.7689403013811,0.5987714127524589,9049.305851841356,0.991606083784,16.865643150847276,659.7710846504791,0.035996444,0.6767391561933453,0.033722135,C[N+]1(Cc2ccccc2)CCC(C2CC[N+](C)(Cc3ccccc3)CC2)CC1,16.577638921831756,2088.477839306203,6.8401807221160205,0.1992261572394414,244.7917239716681,0.028822374,2,378.60400000000016,822.8574641520265
+0.1258650142894279,0.9919565696215498,33.08194999999999,0.084130018,1.1242851778049836,34,0.002421138,15842.963451573643,128.8469,0.16075827511837,6.211765361131901,0.9672105197072004,8,0.000791687,1310.7163722797627,450.4628000000001,0.064080912,3.711533996,0.000219952,773.0088783029354,0.8200686765906827,15333.19102577031,0.996108245,20.29078212334322,909.6053876333358,0.0299463932504889,0.7718921099451449,0.02616568,C[N+]1(Cc2ccccc2)CCC(CCCC2CC[N+](C)(Cc3ccccc3)CC2)CC1,20.06396924575777,2388.655198274105,7.037873772852757,0.2280108769335373,333.0818492,0.0197888405572086,2,420.6850000000002,1079.7769466357825
+0.1035340836289201,1.411829993867296,41.801,0.064188155,1.6364343825695749,36,0.001914921,21220.375450655327,135.9814,0.2157190734665205,6.942323985472842,0.9770327086583076,10,0.000798312,1331.0786794400444,484.0456000000001,0.060591746,3.397354560770092,0.000227515,830.8760168928186,0.9316257577925636,20745.035878710813,0.9976472491513836,22.48150539407708,1439.327482676714,0.026581957,0.8223212499378232,0.024003753033838,C[N+]1(Cc2ccccc2)CCC(CCCCCC2CC[N+](C)(Cc3ccccc3)CC2)CC1,22.23140979538245,2590.296494,6.971848271470878,0.2529328764712102,403.1399463243727,0.0145345614870881,2,448.73900000000026,1599.9512485420687
+0.3852996355105566,0.4850302142445795,6.1398,0.2598948137861092,0.5447867205624718,14,0.0152836689769104,1153.9083896401826,42.604,0.067298969,2.674872402606087,0.934677956,2,0.003203379,294.6484634537036,189.48320000000004,0.077191725,3.022160251524914,0.000288014,393.52921887564776,0.2069932997173379,1075.6293833468108,0.9640250583860452,9.008762929,97.87872085184844,0.121850139496329,0.4258701024606946,0.053635641,C[N+]1(Cc2ccccc2)CCCC1,8.895871660402559,871.4434909201284,4.895081837543575,0.1235838177108986,34.18338029149751,0.0403985354053641,1,176.28300000000002,66.29133766968864
+0.4212571895167002,0.4023533020907707,6.2564,0.314137200044234,0.4209071695495272,16,0.0178100962599571,1483.4084534108763,54.134999999999984,0.083379031,2.817513012111985,0.9010188873179515,3,0.001979322,460.2971822557551,215.0224000000001,0.068661526,4.517933616346644,0.000247638,420.24805078504767,0.5003269310616901,1334.681213433376,0.9478019226305971,9.354491437466285,127.06817568448628,0.092700083,0.3427266851881688,0.0516927023604274,C[N+]1(Cc2ccccc2)CCCC1CO,9.205380126310583,1017.4301400226852,5.490588811370005,0.2909068121122837,44.90908632097187,0.046812678,1,206.3089999999999,112.34191031957369
+0.2278384023407424,1.296528023716852,20.066499999999994,0.2123469336351987,1.4844006647685375,34,0.0165452197732182,10328.55094221455,131.44849999999997,0.3152950779541165,5.074104541216168,0.8978215846833635,8,0.000439798,2108.0691017489903,450.4680000000001,0.108571363444828,14.051806518344383,9.139089950244106e-05,743.8426380207513,0.5764955741970857,9309.385124986924,0.9749380899768678,16.60606342625883,1391.0633396367723,0.061959574,0.50470496,0.064270959,C[N+]1(Cc2ccccc2)CCCCC1CCCC1CCCC[N+]1(C)Cc1ccccc1,16.112378860268482,2452.655198274105,8.715463874956365,0.176006493386712,329.4989117664953,0.041417851,2,420.6850000000002,1511.4150415678175
+0.3644650725758235,0.5398480402650362,7.093125,0.2538092577528275,0.587669178,16,0.0169240787048938,1614.6410092499814,52.55581249999998,0.07098359,2.9306964415067114,0.9257973924899126,2,0.00232722,403.5011046,222.08200000000005,0.078856996,2.666893983868389,0.000264571,428.4742771536171,0.3066068256609971,1494.0105391943134,0.9655383975769892,9.774437528013928,116.69164300508282,0.093168004,0.433885030804082,0.05504579,C[N+]1(Cc2ccccc2)CCCCCC1,9.666872988171546,1044.3499840094933,5.270552309230842,0.2084706214314155,52.55303957789577,0.030815174,1,204.3369999999999,107.85976429247594
+0.4375563000208526,0.5193634351754461,5.939857142857142,0.3345982014349904,0.5592372452557328,15,0.025253292,1222.0100042405395,48.51585714285714,0.088575752,2.642082644112295,0.898761697,2,0.002268307,399.2502758385923,194.32342857142865,0.088168692,3.4605909012721403,0.00016529,394.9418663749829,0.2144742813355223,1094.0726001748485,0.9393494537582138,8.906903799344315,136.5111554,0.1293875759738307,0.3197601755490146,0.070914868,C[N+]1(Cc2ccccc2F)CCCC1,8.793353626629283,877.0152726448341,4.920472500861067,0.1722115452765307,41.97460130375615,0.032681348,1,194.273,85.39467692
+0.8019685629854079,0.0,2.479,0.650630226,0.0,10,0.0,320.8777634280956,19.02,0.0,1.8355232887728468,0.999997095252676,0,0.004789883,208.7727716084177,139.48000000000005,0.0,0.0,0.0,314.2249074803715,0.0,320.8768313592709,0.7593946994409753,5.63864785,0.0,0.0,0.069491182,0.0,C[N+]12CCC(CC1)CC2,5.554159326531767,540.0362799390804,4.043522922894611,0.0,0.0,0.0,1,126.223,0.0
+0.3668316124759638,0.4231563822112418,9.798,0.3511175460424794,0.5020206897589561,28,0.008149166,3777.093696906114,87.52074999999999,0.0400849826786841,3.4769166420228674,0.8431522488569438,0,0.00063752,1323.460927903921,366.7380000000001,0.0256373417839392,2.0339797638750885,1.708773712086232e-05,548.3683736143626,0.1730144819505873,3183.193191029196,0.9360492602128978,11.40979380088413,137.26998439250497,0.040444169,0.2867036152878744,0.021490519,C[N+]12CCC(CCCC3CCC[N+](C)(Cc4ccc(cc4)C1)C3)CC2,11.244779566532024,2045.3691681250596,6.691205212025727,0.2352445536032516,39.703919965018514,0.013321323,2,342.57100000000025,80.98251208615162
+0.4523529458142571,0.5636204438104161,7.55,0.3220154018255847,0.7332388249928562,22,0.0227867825703443,2075.9908336784124,62.459333333333326,0.069333356,2.9796692613968694,0.946779675,0,0.001457037,658.4268274002698,283.2346666666667,0.080379355,1.4022358771190788,0.000160671,471.8804301937053,0.2498684784258188,1964.0502360219923,0.9443055748966432,9.685169177423749,161.50592486071216,0.06806402,0.3391883464632597,0.063826521,C[N+]12CCCCC1C[C@@H]1C[C@H]2CC2CCCC[N+]21C,9.470368332394228,1440.6861973601983,5.305288057586563,0.3941077122930909,79.10375169,0.0213856259146423,2,264.45699999999994,138.21314273817825
+0.4523844328647444,0.09003497,7.512,0.309862829,0.1153157211671187,22,0.008249891,2043.8116145635245,61.711,0.0132294443708904,2.955957720710757,0.9525777947700802,0,0.001510487,631.8631031172506,283.04800000000006,0.031461352,1.5075109997566756,5.404003750236481e-05,466.4983772881924,0.2407952307308303,1945.9023295616064,0.9504086880567568,10.141217902659172,56.83470243499448,0.047061803,0.3498370968484557,0.0253039980755742,C[N+]12CCCCC1C[C@H]1C[C@@H]2CC2CCCC[N+]21C,9.842585390573046,1440.6861973601983,5.542553829915148,0.3600000000000136,34.10564349414847,0.0173702178862026,2,264.45699999999994,18.63802244862063
+0.4629451924139841,0.6208295510994466,6.6965,0.3539799729178369,0.6003823742384666,21,0.021738158,1734.8426492703938,60.9265,0.064479807,2.8122671007508453,0.9224276274202002,0,0.001540256,608.6871487910132,263.22800000000007,0.07307887,2.4554140876909685,0.000228895,449.1049585833948,0.4935279925497431,1603.8247151732917,0.9332422374478816,9.584305989,94.43910637170018,0.01747859681496,0.2946443352119362,0.057311059,C[N+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2CCCCN2C1,9.554156544,1404.6660108757087,5.296439587,0.052,65.99611742915494,0.03767429,1,249.4219999999999,152.4722055067192
+0.3012416634066258,0.0,3.956,0.559132929,0.0,16,0.0,1025.7105831837644,39.303,0.0,2.4053662728283536,0.5651094791145664,0,0.000985355,573.5085629609824,193.71200000000005,0.0,0.0,0.0,380.8043162773768,0.0,579.6387733852753,0.8290780225066553,7.195942970869073,0.0,0.0,0.1699888150756306,0.0,C[N+]12CCCc3cccc(c31)CCC2,7.010247378586902,949.6758864437392,6.764008273161357,0.0,0.0,0.0,1,188.29399999999995,0.0
+0.8349020261746262,0.0,2.311,0.6276155105663747,0.0,10,0.0,322.80326124889103,15.774,0.0,1.825878544267319,0.99999214882794,0,0.004935885,202.5963336212136,136.69600000000003,0.0,0.0,0.0,307.7381567658959,0.0,322.8007268649454,0.7785234555853207,5.33791426,0.0,0.0,0.08033651,0.0,C[N+]12CCN(CC1)CC2,4.518966786652171,503.5385539730904,3.997484883933965,0.0,0.0,0.0,1,127.211,0.0
+0.6385072187807098,0.0,3.598,0.4564014054403435,0.0,11,0.0,472.8790308225502,13.71,0.0,2.020640776711328,0.9999937255025296,0,0.004633405,215.82265427067944,157.16800000000003,0.0,0.0,0.0,333.8686267868765,0.0,472.8760637442674,0.889773992,6.621047226081387,0.0,0.0,0.1958913112169785,0.0,C[N+]12CC[N+](C)(CC1)CC2,6.371991841898828,563.2764092214042,3.705603106091993,0.0,0.0,0.0,2,142.24599999999998,0.0
+0.5883851508342925,0.0,3.344,0.5780788592117837,0.0,11,0.0,611.9633753751111,30.054,0.0,2.1615281713302483,0.7930539008191597,0,0.002241766,353.7630899162368,179.99200000000005,0.0,0.0,0.0,357.82567363079227,0.0,485.3199419996916,0.8159809020635244,6.648736407017503,0.0,0.0,0.095000197,0.0,C[N+]1C(C)(C)CCCC1(C)C,6.646277984651372,642.1304485121273,5.904495800671654,0.0,0.0,0.0,1,155.285,0.0
+0.3748663785106777,0.2906925870779963,6.656499999999999,0.2770241145000552,0.253586175,16,0.009209108,1561.3738215811532,53.5011,0.068634138,2.8708459428386592,0.9055626500584544,3,0.002118409,429.62394292683774,214.93760000000003,0.045928594,2.922868435309917,0.000205825,421.9125712867406,0.4751926987155689,1411.6429859869795,0.96030589587467,9.515539786203298,105.40015569956142,0.088274333,0.3929878173265119,0.0313913787386341,C[N@@+]1(Cc2ccccc2)CCCC1CO,9.352254909687831,1017.4301400226854,5.455648039168887,0.2424884327138092,26.59368422255089,0.0522604988456498,1,206.3089999999999,95.80734637960688
+0.413841127,0.5616730719058118,6.087,0.3466201002568354,0.5637004210997576,16,0.0254363520723622,1472.1915731029114,53.2255,0.096384411,2.8046910204871938,0.8676516601892342,3,0.001751969,500.2035002568544,215.02000000000004,0.084270271,4.107166781727017,0.000173519,423.2410900470892,0.0239063108408794,1277.2116862673072,0.935146057,8.998020352571775,146.99792842357488,0.08899199,0.3008115237879378,0.068624711,C[N@@+]1(Cc2ccccc2)CCC[C@H]1CO,8.766162862350967,1017.4301400226856,6.320423742,0.1400000000000005,50.07628509068934,0.000937267,1,206.3089999999999,126.1631606162332
+0.5423008890224187,0.1820216950830069,6.383,0.4196481731930169,0.2768179159379649,22,0.001851268,1893.606678350991,68.3335,0.006473429,2.89080538204648,0.9145266073534652,0,0.001151067,794.6386699960876,283.744,0.005217235,0.024204546,2.3832560329414376e-05,472.21884247470217,0.3163769908063587,1731.7819303338442,0.9076761261596584,9.032633495969996,2.4757361673565583,0.0140764279933894,0.2163237650694558,0.004004191,C[N@@+]12CCCC[C@@H]1[C@H]1CCC[N@@+]3(C)CCC[C@H](C2)[C@@H]13,8.903649213451914,1542.6861973601974,5.840445725539882,0.1760000000000161,6.543424294153624,0.011406353,2,264.45699999999994,23.86327204042016
+0.5256343502978308,0.0,4.287,0.4218518574860723,0.0,15,0.0,852.6366149980138,46.106,0.0,2.328463338943646,0.8713204157364621,0,0.002422445,359.68633979754924,195.18400000000003,0.0,0.0,0.0,376.35209664434205,0.0,742.9196898521992,0.9066647728546372,7.445259227857685,0.0,0.0,0.2102580865899127,0.0,C[N@@+]12CCCC[C@H]1[C@@H]1CC[C@@H](C1)C2,7.303361744690322,977.4108311125832,4.990459247852595,0.0,0.0,0.0,1,180.315,0.0
+0.3165766434206022,0.0,2.117,0.3777128600996074,0.0,6,0.0,176.45233412847998,13.51,0.0,1.502231521604911,0.7482247407630233,0,0.0112264613417291,66.64831579491974,84.66400000000002,0.0,0.0,0.0,247.1001600635813,0.0,132.0260019603123,0.9259227804279224,5.154605405848249,0.0,0.0,0.2601600715762424,0.0,C[N@@H+]1C=CN=C1,5.053147410910916,302.10462812109034,4.228778060809585,0.0,0.0,0.0,1,83.11399999999999,0.0
+0.4421083097490881,0.0,1.411,0.5802537625384786,0.0,3,0.0,108.06311347031556,3.245,0.0,1.3934620632842591,0.580283648,0,0.009254328,62.70402818277315,77.56800000000001,0.0,0.0,0.0,236.20002913946223,0.0,62.70725772963732,0.8144357378332183,4.212282003854918,0.0,0.0,0.1509659878342855,0.0,C[NH+](C)C,4.141017723403017,168.83857546209634,3.9719071337712224,0.0,0.0,0.0,1,60.120000000000005,0.0
+0.631276593,0.0,1.031,0.2483771320587765,0.0,1,0.0,24.320190583299333,2.0,0.0,0.9233792118660988,0.9999939764249792,0,0.1655460420712581,6.040579188202751,42.88800000000001,0.0,0.0,0.0,178.52286505676386,0.0,24.320044088806835,0.9686634091727926,2.9597435902456146,0.0,0.0,0.4470133451490444,0.0,C[NH3+],2.184414651381084,63.50977500432694,1.9945266846746372,0.0,0.0,0.0,1,32.066,0.0
+0.9999834818624768,0.0,1.579,0.9999676585878152,0.0,4,0.0,145.1329601,3.61,0.0,1.545723706332872,0.9999738745377248,0,0.006890276,145.12826634368025,103.43200000000004,0.0,0.0,0.0,280.1837626765322,0.0,145.12916848289075,0.008042498,4.694838447699773,0.0,0.0,3.9271414134709115e-10,0.0,C[P+](C)(C)C,4.599615751,211.33187900747836,4.071832095728203,0.0,0.0,0.0,1,91.114,0.0
+0.4244521902370767,0.4302798667453902,7.9032,0.2127812836993623,0.5091112847720218,10,0.006353787,1495.0102033540732,27.752,0.1202844824964944,2.90545863,0.9862336004461568,4,0.00314456,314.2821101559868,211.4912,0.05070733,11.158688411171449,0.000159304,437.4181283518709,0.1573907130929792,1475.739115062507,0.9766678191810064,9.434028942412333,135.91329054259018,0.0277722097400198,0.5056060538661888,0.0283500559920259,C[P+](C)(C)CCC[P+](C)(C)C,9.290818035756413,627.6796543,4.476438937278016,0.081206896,12.844649820873444,0.00975391,2,194.239,148.28856531758908
+0.4197784836229428,0.2343465392980679,6.8235,0.3306307469188987,0.2476671685135354,16,0.003168287,1613.4025829544985,40.2255,0.008527081,2.8719729585849585,0.870443995,2,0.001632584,533.2727639263901,213.77600000000007,0.0114193025474494,0.914380773,1.9906323553657806e-05,443.8389354767576,0.4086363246665057,1404.317379386894,0.9437115514199276,9.688859943487625,18.548497447479235,0.01882767,0.3123594708658249,0.009043167,C[P+](C)(c1ccccc1)c1ccccc1,9.545911779631105,922.4313904318722,5.815462585845586,0.008,8.457565145260048,0.003192182,1,215.256,10.99515395915273
+0.1891917393853423,0.0,5.001,0.2738610653509946,0.0,9,0.0,586.4458763944267,26.529,0.0,2.182291110310182,0.7915278972279294,2,0.004928423,160.6046924800754,126.70400000000004,0.0,0.0,0.0,324.81408970286003,0.0,464.1882713804708,0.9617692638490888,7.176859074135427,0.0,0.0,0.3932257079307528,0.0,C[n+]1ccn(CCO)c1,7.088380891464127,517.9635178437592,4.883133900762016,0.0,0.0,0.0,1,127.167,0.0
+0.3509565337041112,0.2556340807439481,9.9165,0.2171930400221347,0.2443046162816671,19,0.00520326,2222.4021021612534,64.487,0.040668686,3.2855042165343464,0.9524907334302626,2,0.001994993,481.2659589586301,216.61200000000005,0.043063436,1.970287279377203,0.000197085,462.46156786578905,0.00777313,2117.8896485513933,0.9758348129021712,10.639616916823757,60.92541417965003,0.0133059153839277,0.4923066793825115,0.0233779249683147,C[n+]1ccn(Cc2ccc3ccccc3c2)c1,10.576661602632008,1287.674765559664,5.652701974557959,0.1479999999999961,38.72257367346489,0.017599229,1,223.29899999999995,97.14345489725063
+0.3444929910892748,0.6559924164966342,8.06625,0.3137229647396914,0.6953088344315074,19,0.0164988036217932,1907.3921991805116,65.79825,0.068675172,3.046499978892178,0.8641601412367723,2,0.001475148,591.8751760631519,216.73600000000005,0.06916879,2.6498581716721192,0.000167025,453.0354976196521,0.1774499275033193,1647.787346700355,0.9480370965203918,9.841463445646635,130.31369675190712,0.1031578767113518,0.3399343511864596,0.050312568,C[n+]1ccn(Cc2cccc3ccccc23)c1,9.647224037,1279.424765559664,6.688804577,0.1301076477383242,56.83974791763162,0.0305316856292534,1,223.29899999999995,121.49970187404062
+0.1266369482926024,0.0,3.746,0.5084208278938191,0.0,10,0.0,652.2632604103952,22.464,0.0,2.1785945059185887,0.5177112629013825,0,0.001561138,331.6242268625749,150.66400000000004,0.0,0.0,0.0,340.7438550101924,0.0,337.6840363,0.8611087398022178,6.373461331176335,0.0,0.0,0.2310910653567445,0.0,Cc1c(C)[n+](C)c(C)n1C,6.243776218452596,496.0505546293468,6.078777367025462,0.0,0.0,0.0,1,139.222,0.0
+0.1471664168757963,0.05439056,22.20525,0.1200479233156187,0.073850733,24,0.000140818,7403.883467037036,77.3845,0.004807459,4.897577400144899,0.9436994463662008,6,0.001061814,888.7949626774366,340.51400000000007,0.002569331,2.2401565006179984,5.948171747529349e-06,652.8075727889026,0.077062563,6987.018462282786,0.992767407,15.33206791489711,22.26845587638945,0.003915372,0.683672848,0.001162307,Cc1c(C)[n+](C)c(C)n1CCCCCn1c(C)c(C)[n+](C)c1C,15.144295509282244,1602.8633421221273,6.493849289656813,0.2752962041147762,5.923680421112081,0.001012193,2,318.509,13.671537372536424
+0.072058298,0.2864385565900095,43.523700000000005,0.049806957,0.28662984,29,0.000292496,17723.776576093846,107.25915000000002,0.079064932,6.798004912940573,0.9772836973069892,11,0.0011166,880.5224182063281,424.4880000000001,0.0143384406800984,3.928330324576995,8.253521175153788e-05,798.1987976275738,0.1992935840332431,17321.26995331521,0.9987443014050028,21.064460021581347,445.3864161114092,0.018241671,0.8585308946575066,0.005385337,Cc1c(C)[n+](CCCCCCCCCC[n+]2c(C)c(C)n(C)c2C)c(C)n1C,20.993601482886397,2085.764242465977,6.3369699550656815,0.1475994579935821,71.83639831717926,0.008447094,2,388.6440000000002,460.9820332431246
+0.097932748,0.5993578633111509,34.2767,0.067593123,0.6496142607258676,27,0.001151291,12877.363067857255,96.8178,0.1473066201802216,6.030647091070361,0.971103144200288,9,0.001146705,861.5241471432091,390.9064000000002,0.03513999,5.080658221769582,0.000133534,737.7164879606298,0.1596287233507848,12505.14403693752,0.9976117052933446,18.76070875956416,697.5656716,0.0360616549473076,0.8123055715398276,0.0141679103301133,Cc1c(C)[n+](CCCCCCCC[n+]2c(C)c(C)n(C)c2C)c(C)n1C,18.660489425180867,1889.767263758215,6.355610307578395,0.2645219083554303,127.4255787330845,0.0108483907689861,2,360.5900000000002,689.0940191172228
+0.1336965005619794,0.7553228820367849,25.78914285714286,0.100636983895707,0.790081683,25,0.003698773,8933.194362,84.07114285714286,0.2232122738766208,5.245156235328412,0.955589827,7,0.001131529,870.5772789213639,357.352,0.071703866,3.37840122619366,0.000177221,680.3781472562262,0.1335577069964188,8526.602075,0.9944098093101786,16.437500087418154,911.2601564841208,0.079392392,0.7327272006202202,0.0317434670622435,Cc1c(C)[n+](CCCCCC[n+]2c(C)c(C)n(C)c2C)c(C)n1C,16.31511905672924,1696.4494542712002,6.460866907494652,0.1529294888876157,167.31433325692336,0.0139551790540207,2,332.536,783.5585039380366
+0.079864114,0.029303952,19.7625,0.1174019954095773,0.0249889638714648,23,6.908867596910895e-07,6224.818587,64.107,0.000309589,4.549911411272335,0.907811461,5,0.001242206,730.8061283372097,323.32000000000005,1.352637076179608e-05,0.2539043469377589,2.650412478890545e-07,620.3676612123304,0.095717138,5650.961637189646,0.993084473,14.49335894723535,0.8876876685530988,3.199845622346709e-05,0.6886401016808079,5.844099254956325e-06,Cc1c(C)[n+](CCCC[n+]2c(C)c(C)n(C)c2C)c(C)n1C,14.404892789840408,1506.0333296276683,6.489954236090271,0.1199999999999761,0.1405947612537943,1.904616213604937e-05,2,304.482,0.687294135
+0.1838020303529032,0.057704368,14.7155,0.1860152647435356,0.020644228,22,1.3633479526875549e-05,4514.484581253031,64.239,0.0003164,4.024024877385633,0.8976214086326135,4,0.001068899,839.7630772514646,306.56000000000006,0.00013694,0.8069020478608877,4.663419766408718e-07,580.2556822512747,0.1072978965163473,4052.298030019136,0.982546851763638,12.84654971873523,0.4539324211214079,0.000166063,0.543325816,7.201308132563644e-05,Cc1c(C)[n+](CCC[n+]2c(C)c(C)n(C)c2C)c(C)n1C,12.590887782607464,1413.9934744404495,6.472501907534922,0.064,0.409540304783718,4.614029580668477e-05,2,290.455,0.6157591132646303
+0.1929845126818197,0.0,11.92,0.5088717053204073,0.0,33,0.0,7758.776846239759,125.697,0.0,4.469132897737356,0.5792177300957481,6,0.000146703,3948.222004946517,401.9040000000001,0.0,0.0,0.0,723.3560971580252,0.0,4494.021113,0.8608423708927789,14.39606609494413,0.0,0.0,0.1941293025448115,0.0,Cc1c(Cn2cc[n+](C)c2)c(C)c(Cn2cc[n+](C)c2)c(C)c1Cn1cc[n+](C)c1,13.660487937033723,2198.298706794141,13.32129636854578,0.0,0.0,0.0,3,405.57000000000016,0.0
+0.116787435353195,0.002349642,4.298333333333333,0.4035531915877915,0.0107729923193207,9,4.615852151137856e-05,559.9754761635412,20.529,1.746430226761731e-05,2.1270111966766354,0.6194078751886695,0,0.002740987,225.9798897736517,136.68000000000004,6.457821461526643e-05,1.8370971198919583,1.1511352730777915e-06,332.19415197502923,0.0286499268031079,346.85322072212625,0.914956178,6.532225891367145,0.008145249,1.4296664313166585e-05,0.2674207245267522,0.000104641,Cc1cc(C)[n+](C)n1C,6.182214252946165,516.1602438681861,5.142186010213483,0.1251345942042713,0.055346972,0.000108475,1,125.195,0.065737263
+0.2132588340072961,0.0146499782037965,15.379,0.1788619594665253,0.033429578,25,0.00067634,4460.013452013638,80.042,0.000907747,3.932212877052212,0.940084768457382,2,0.001179118,797.3502313625685,310.91600000000005,0.003100392,4.829663498824516,5.664093878186664e-05,585.3171954215261,0.067460369,4188.400112696247,0.9838669122534188,14.213092818529637,101.20393751765914,0.075274026,0.561466189,0.003720348,Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1,14.16501288071572,1576.9788936619073,6.477949495840589,0.0360000000000013,1.508730456,0.043383694,-1,305.445,98.3515786672374
+0.426588264,0.0,8.066,0.3064183798081434,0.0,16,0.0,1639.949320793403,49.848,0.0,3.0281456958025577,0.9446141688142128,2,0.001879789,502.5106138449798,206.52800000000005,0.0,0.0,0.0,457.5739812498021,0.0,1549.1193645586934,0.9518969358684544,9.652922857352586,0.0,0.0,0.3518417070430529,0.0,Cc1cc(C)cc(Cn2cc[n+](C)c2)c1,9.235909782229104,1027.5562738294675,6.364654228569217,0.0,0.0,0.0,1,201.293,0.0
+0.3938666005739225,0.0,7.983,0.3092855202048268,0.0,17,0.0,1775.2803698539228,56.0,0.0,3.0341456430023954,0.9238766548807822,2,0.001682625,549.0685127,222.87200000000004,0.0,0.0,0.0,465.1272146660769,0.0,1640.14009,0.9509692250497014,10.039189093746565,0.0,0.0,0.3451378479591822,0.0,Cc1cc(C)cc(Cn2cc[n+](C)c2C)c1,9.529504325096507,1116.1439180857965,6.265303470472548,0.0,0.0,0.0,1,215.32,0.0
+0.1181918538550884,5.427605852315054e-06,3.899,0.3808388517267801,5.602467869181282e-06,8,2.1305626879408734e-07,421.4755416897876,20.0,6.5020734221210574e-06,1.9582568252266377,0.6420718334604039,0,0.004000092,160.5142613295799,119.71600000000004,1.503420274939771e-07,0.474724436,4.060663442821688e-08,305.0241192758089,2.3877745085165717e-05,270.6175738080332,0.924641427265248,6.5180672576286405,0.002935648,2.585250069381262e-06,0.2833294340055227,5.172808698328257e-07,Cc1cc[n+](C)n1C,6.518031902318953,449.7446302762861,4.999246873156262,0.036,0.00133603,1.173700913625897e-06,1,111.16799999999998,0.001390211
+0.2268799647286526,1.401890612011413,13.656285714285715,0.1805629065693414,1.5392081142612528,19,0.0121325052903308,3589.690276779241,59.55471428571428,0.2707010870545898,3.885795336186968,0.9270913526335988,5,0.001633915,610.3730380740883,262.7188571428572,0.1337536022705807,5.629975225,0.000465317,542.1411298914143,0.5033415543471409,3336.9373518720854,0.9812067446985556,12.592448854166989,599.1978806893882,0.088243268,0.5671077553346873,0.066956428,Cc1cc[n+](CCCC[n+]2ccc(C)n2C)n1C,12.343796881521069,1256.0442609447075,6.139394906220019,0.1504843879623635,151.8205774727091,0.0242690719295772,2,248.374,612.8793828
+0.3718472428099854,0.3534199806033422,9.2625,0.2221434085605589,0.38478184,16,0.0050564,1687.0706294596034,51.2255,0.0591372001145997,3.0394336807920364,0.9836067931967792,2,0.002646426,373.1539399598116,206.33200000000005,0.040048322,2.973077078715193,0.000184483,439.52747230852674,0.2855522285097667,1660.3360719702014,0.9747484144517994,10.261901438929844,72.91084462260892,0.029861886,0.4882880536001132,0.022187099,Cc1ccc(C[n+]2ccn(C)c2C)cc1,10.1862602320582,1039.5562738294675,4.931391790965112,0.1560000000000059,21.23454006105229,0.012644761,1,201.293,93.04820758
+0.3060858378361518,0.0,8.771,0.2200125901876281,0.0,15,0.0,1541.6397564827628,45.303,0.0,2.9761398973259983,0.9318409650639792,2,0.002747333,339.1801559599969,189.78400000000005,0.0,0.0,0.0,424.6971985289184,0.0,1436.5630784618954,0.97549703236808,9.995901545133384,0.0,0.0,0.4836333022111058,0.0,Cc1ccc(Cn2cc[n+](C)c2)cc1,9.799415206230137,952.1342346035768,5.455809616613322,0.0,0.0,0.0,1,187.266,0.0
+0.0469277812229516,0.0188359818495968,4.7796666666666665,0.2138996394539978,0.009180104,8,6.4620793920712695e-06,434.4422599239,20.0,2.919605326470473e-05,2.017891731,0.7947775442337782,0,0.008552705,92.92704326575117,112.20000000000005,4.834886748916852e-05,1.0408573128388403,2.072027481805044e-06,294.4066757457163,0.000671966,345.28495156525133,0.9768556409873672,6.796162332458009,0.017355405,5.103702491704644e-05,0.4944448943566075,2.951018866901869e-05,Cc1ccc(N)cc1,6.556168525669694,420.6331956932143,4.308136948437835,0.1241074803010164,0.016489739,5.154475270375555e-05,0,107.15599999999998,0.008843294
+0.2449156301834478,0.0,8.891,0.5574104673859324,0.0,24,0.0,3664.206885354313,79.353,0.0,3.6062414040678608,0.6109050498608222,3,0.000299102,2042.4672725640992,299.0320000000001,0.0,0.0,0.0,588.9594843997966,0.0,2238.4824899977443,0.8302370570196179,11.22959320990747,0.0,0.0,0.1489461575477437,0.0,Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1,10.77771428010836,1364.6799926279375,10.623871978140212,0.0,0.0,0.0,1,305.46600000000007,0.0
+0.1050724283692738,0.0,3.73,0.4504888173905535,0.0,9,0.0,499.8101635899208,19.774,0.0,2.032764153544984,0.5699147130365863,0,0.002531167,225.1588895154025,131.36800000000002,0.0,0.0,0.0,315.5938196,0.0,284.8491659551189,0.8927820704998843,6.642991231365584,0.0,0.0,0.2455633036260263,0.0,Cc1cccc(C)[n+]1C,6.642991127705811,521.5762127988249,5.716117437504533,0.0,0.0,0.0,1,122.19099999999996,0.0
+0.353987113268179,0.6866666930493112,8.426666666666668,0.2415305375275357,0.7664584670090591,15,0.0113781935493833,1477.0053661973154,47.96966666666666,0.054010125,2.9390062960572094,0.9523654391528962,2,0.002747103,352.79082881653653,189.6746666666667,0.074303873,1.411566431209158,0.000361783,428.1528933268903,0.1384821368734546,1406.4131322461742,0.9692570759562428,9.722740596799689,86.88233550034496,0.081653331,0.4546229276568868,0.04554401,Cc1cccc(C[n+]2ccn(C)c2)c1,9.604591795860689,981.3842346035766,5.297976728325998,0.0335194802399429,46.51816561520381,0.003758372,1,187.266,78.65109631374087
+0.3685458422342106,0.6085930770372302,8.311,0.2602431222126279,0.6606474246173406,16,0.012379765313436,1607.7435850353986,53.91425,0.071490442,2.9667769331037146,0.9476093401276928,2,0.00232401,413.7982929549539,206.34600000000003,0.071698281,3.367783491680596,0.000299031,439.8613240604152,0.4202359149013368,1523.9832056485657,0.964391605239422,9.746883507643988,105.56147462975116,0.05809552,0.4239235757682644,0.045487256,Cc1cccc(C[n+]2ccn(C)c2C)c1,9.613373019205278,1068.8062738294675,5.4493370649759365,0.2760507199773347,47.51540037078086,0.0128582864143498,1,201.293,109.83738204535038
+0.3879169787230504,0.4725224183175855,7.135999999999999,0.2718612381995497,0.55979271,15,0.0120214856495295,1340.4195312965055,48.11425,0.047987052,2.809379493514921,0.9382482284509528,2,0.002619049,361.0568061776189,189.66600000000005,0.060816595,1.2795573224564118,0.000211373,413.45225098379774,0.2982573267800851,1255.4223027887467,0.9613216474864013,9.209114002127857,84.51025768906385,0.1064698533865931,0.405050481,0.0425163629843522,Cc1ccccc1C[n+]1ccn(C)c1,9.032573662295292,981.3842346035766,5.555115811723871,0.054074023,36.30305173904164,0.0284405666647252,1,187.266,45.65421126
+0.4192542250059504,0.4361469711658017,7.177249999999999,0.2872797552254358,0.4071767147581703,16,0.009359406,1462.4235903691665,50.91425,0.063734172,2.8474119715626807,0.9470629443497558,2,0.002276262,417.8156202361559,206.41800000000003,0.0457829116799808,5.061605334212471,0.000160244,425.1382754717763,0.3392333444378474,1385.464740301706,0.9572918143321048,9.296480195995844,79.50783014149339,0.0408645159826537,0.3811068487049754,0.0312270071732409,Cc1ccccc1C[n+]1ccn(C)c1C,9.238011076410974,1068.8062738294675,5.541805068255737,0.064342832,25.639122089475485,0.0162618575418778,1,201.293,85.73578086238527
+0.3575075053659216,0.8236738804203471,10.195444444444442,0.2487897349375121,1.1129770570677282,19,0.0176006030839203,3002.2831196202924,57.281222222222205,0.2228116934274535,3.610981958627407,0.933835148915404,5,0.001317213,714.3429654907078,262.6871111111112,0.1018589731547022,8.927827758652944,9.585216989560018e-05,529.2311265686455,0.2665253630760874,2785.2268991399624,0.9661953701068484,11.176918821434445,519.6215410280787,0.1638463891317975,0.4474037348478598,0.065271689,Cc1ccn(C)[n+]1CCCC[n+]1c(C)ccn1C,10.608570380556706,1181.0442609447075,6.309146921593431,0.1716821639894492,78.04242363836462,0.044207191,2,248.374,375.1679714134028
+0.070316575,1.8375729980757427e-05,2.973,0.310080615,1.0513695485325767e-05,7,8.355847249674753e-07,281.6424973099636,15.651,4.44388840770138e-06,1.7440038349057936,0.7013804004502551,0,0.008031207,87.33187885583644,96.24400000000004,3.037272189199136e-06,0.1307804854529308,1.3283623283288917e-07,261.30564012813954,2.260544429866229e-05,197.5385275,0.9507102671298384,5.475564785906778,0.001401012,1.4121019319343615e-06,0.3550579874635363,2.561911122495042e-06,Cc1ccncc1,4.708734925481975,343.1732611,4.317622141773301,0.0120000000000004,0.00115597,2.317004595464578e-06,0,93.129,0.000330076
+0.108641404345151,0.0128904122825263,4.499,0.3266753601870692,0.001600328,8,1.1953407493981092e-06,451.7581364760144,15.245,1.09657058475496e-05,2.0265857346131617,0.6946385625506446,0,0.004706917,147.57825193309804,119.98800000000004,4.082549151292409e-06,2.7742039205774924,2.689973037882899e-08,310.2669377227039,8.428609292611885e-05,313.8086225519144,0.9451366086620808,6.392523250819757,0.005218239,8.260023300584973e-06,0.3338507141816548,3.4583572146822137e-06,Cc1cn(C)[n+](C)c1,5.858669496037519,449.7446302762861,5.291641723787228,0.063623895,0.000373248,2.948204464872606e-06,1,111.16799999999998,0.004579778
+0.2268965783477079,1.0904913202629094,14.112833333333334,0.1767724112631375,1.1094197284751008,19,0.0102314412625944,3705.486523641052,57.47399999999999,0.2674317331588902,3.946311568537984,0.9306288426530768,5,0.001567821,620.0043790432746,262.23600000000005,0.1176579118373398,6.621746916965744,0.000327496,551.0152736791247,0.3687282078226535,3446.079263599173,0.9824315081089942,13.128891248899556,621.3111866,0.1129991787289151,0.5727958424030957,0.0589505224793968,Cc1cn(C)[n+](CCCC[n+]2cc(C)cn2C)c1,12.955079533957807,1256.0442609447075,6.447118091161603,0.079431312,127.22427687083088,0.013939743,2,248.374,566.2682836616411
+0.1246609130112176,0.0,4.124,0.399463211,0.0,9,0.0,527.4922273429149,28.529,0.0,2.065434947559997,0.6255318,0,0.002968633,210.71373904936664,134.07200000000003,0.0,0.0,0.0,323.03693053558686,0.0,329.9631626520742,0.9167492257152066,6.399433435859772,0.0,0.0,0.2692177868642268,0.0,Cc1cn(C)c(C)[n+]1C,6.076579163081092,516.1602438681861,5.134707339585715,0.0,0.0,0.0,1,125.195,0.0
+0.1145817541878166,0.0,4.298,0.3184313500911808,0.0,8,0.0,425.5217081513218,19.245,0.0,1.967554195638986,0.704315226,0,0.005197919,135.49945201973082,117.51200000000004,0.0,0.0,0.0,305.3633010947069,0.0,299.7014182216396,0.947945924,6.270637320878955,0.0,0.0,0.342598577,0.0,Cc1cn(C)c[n+]1C,5.788531037695522,449.7446302762861,5.187865077445031,0.0,0.0,0.0,1,111.16799999999998,0.0
+0.1271535857750141,0.006937213,3.632333333333333,0.3900506792672396,0.006843871,8,2.1844932872717296e-05,392.7857981110221,15.245,1.7249627750294706e-05,1.8913855593294449,0.6348986032322227,0,0.004144075,153.20636620597756,117.62133333333335,6.835631542791063e-05,2.035647322,1.4500143340625177e-07,297.3250525014273,0.0270625891874655,249.3791539222635,0.920793389,6.291639155927686,0.022649192,0.000181478,0.2757218917079196,5.15721260302207e-05,Cc1n(C)cc[n+]1C,6.291572957060079,449.74463027628616,4.763815816,0.042499673,0.011613694612237,2.9521493841708287e-05,1,111.16799999999998,0.002851075
+0.1817252003465028,0.3837378752950703,18.63114285714286,0.1029778714033197,0.4106035329202683,20,0.001461766,5013.368005875637,69.53028571428572,0.1288062868623552,4.453079553418118,0.9753717357446732,6,0.001916187,512.1365176735306,274.3028571428572,0.032421749,4.173532673188613,0.00015133,563.1203076186183,0.1695951187911017,4889.982866272277,0.9945861695267716,14.381552259461964,321.5989476,0.0250093743263028,0.7258021031965898,0.0138481994005776,Cc1n(C)cc[n+]1CCCCC[n+]1ccn(C)c1C,14.33839468708281,1349.4756842253737,5.330647402892061,0.2986117539411989,39.61535487183433,0.006167556,2,262.401,315.9888867140544
+0.2234399555071184,0.3045003945992394,13.01225,0.1484980481247798,0.2931721081749936,18,0.002461695,3032.585112487905,55.487,0.093259664,3.685883731484617,0.9535001837130774,4,0.002135681,447.9163062881565,240.75200000000004,0.0321023050092352,3.182338509663444,0.000129466,499.3589157352071,0.1124383850739442,2891.1292835453414,0.988787783514644,12.132063135641395,175.60124447822471,0.0288784107236481,0.6232116757608659,0.015523818,Cc1n(C)cc[n+]1CCC[n+]1ccn(C)c1C,12.091980291259585,1167.5753288344904,5.280834901281537,0.1003992031840889,24.37440529309277,0.0102418700389992,2,234.347,161.7468340000839
+0.2215677189045405,0.2333080924290586,17.16372,0.1276043925150568,0.1611912355137967,24,0.002056409,4910.789380462292,75.08523999999997,0.0317081424439454,4.174479220297574,0.9768440188161088,4,0.001574925,624.6900674,295.9059200000001,0.0319566309807479,1.6061180791032028,0.000122418,572.1354941860883,0.2299075030513824,4796.040802874911,0.9917055903161264,14.070280958360682,127.71729426436578,0.033609216,0.6704283657728302,0.0152614654821017,Cc1n(C)cc[n+]1Cc1ccc(C[n+]2ccn(C)c2C)cc1,13.794349454044193,1557.0162655491588,5.853628924833096,0.1894400000000046,57.14994135133455,0.008131363,2,296.418,85.85814647660581
+0.1909678754596124,0.066178115,17.3315,0.1143740031987081,0.0529287730025185,24,0.000193432,4949.437385134803,75.107,0.0110071560501285,4.171412140001972,0.969881796,4,0.001713579,566.0339028168526,295.8560000000001,0.003763978,0.6457430662457568,1.314197313275129e-05,573.1873451294882,0.082906145,4800.349617532255,0.9934363226479735,14.181755194864262,31.58366376392678,0.003197912,0.6984861591516451,0.001680125,Cc1n(C)cc[n+]1Cc1cccc(C[n+]2ccn(C)c2C)c1,14.124237131079886,1590.0162655491588,5.939554606495859,0.0560000000000115,4.703323313466512,0.000620712,2,296.418,27.560245171503997
+0.4384838921108853,0.0,6.635,0.2766966840473127,0.0,15,0.0,1266.899168624586,51.303,0.0,2.7508568193262595,0.960390196705058,2,0.002739692,350.5467989807202,189.44000000000003,0.0,0.0,0.0,403.2512458693774,0.0,1216.7175417608405,0.9609573065632112,8.844483196320745,0.0,0.0,0.3965079432492669,0.0,Cc1n(C)cc[n+]1Cc1ccccc1,8.721577759455197,952.1342346035764,5.297519531273088,0.0,0.0,0.0,1,187.266,0.0
+0.2790095198539221,0.1016476255994391,14.936666666666666,0.1704832990203008,0.081223473,24,0.000457503,4188.310704998124,78.68599999999999,0.033980913,3.900696558842458,0.9834670935194646,4,0.001377812,713.8142945,295.7946666666667,0.004786407,4.633382532379549,1.0428089255453906e-05,563.7980915357451,0.1551553648316011,4118.816369541613,0.985356873568344,13.930959277937156,84.17181895,0.007181992,0.5816910671543544,0.002658413,Cc1n(C)cc[n+]1Cc1ccccc1C[n+]1ccn(C)c1C,13.914261912498723,1586.2662655491588,5.480337688405804,0.1812941134056932,3.336402075371463,0.00296283,2,296.418,70.22980817815913
+0.2792867710070862,0.7468309092668256,6.017875,0.285509939,0.8390378886151646,12,0.019133815,1048.931167595629,39.425625,0.1166537169563065,2.550749163901747,0.8471169515807524,3,0.002965694,292.2067387,168.89300000000003,0.097727556,5.407996426159694,0.000509985,375.03747777399815,0.1139310769657843,891.5467129093252,0.9559790452152028,8.555901117895981,114.52806996244652,0.058736025,0.3829498068454345,0.064977203,Cc1n(CC(O)CO)cc[n+]1C,8.402299185762855,706.1407985,5.06877375,0.144495674675749,38.41199591090087,0.0331798576505215,1,171.22,127.60007038804952
+0.3189025675593074,0.2958235136952908,7.925560000000002,0.2283223303145054,0.256945906,15,0.008193635,1511.4373449082602,48.27199999999999,0.058087719,2.906980655821564,0.9354561739622872,2,0.002742833,342.9075281541856,207.06112000000005,0.049527811,4.356093456161534,0.000195762,426.121419166706,0.166821734341493,1414.1737194247676,0.9730547672169896,9.641840446903537,72.47927523835916,0.0555978016218094,0.4723544079511291,0.0310837227449616,Cc1n(CC2CCCCC2)cc[n+]1C,9.459325004,992.5531065144594,4.873137514174854,0.1700504207580804,27.446610151934262,0.025006339311086,1,193.314,82.56789379942505
+0.076208828,0.849056055,38.07496,0.040313327082791,0.8801246143950007,25,0.000679516,13500.114859613026,93.2498,0.1659210035935408,6.411891402892811,0.9870384475389398,11,0.00191148,535.7443796537805,358.15168000000006,0.032374293,4.653263590823404,0.000315028,709.9115400255489,0.335894841,13325.123791554952,0.9991114507646468,20.656218114798115,754.2843108326769,0.0251256973680837,0.8848879954334062,0.0122752950658157,Cc1n(CCCCCCCCCC[n+]2ccn(C)c2C)cc[n+]1C,20.580736560013765,1817.4885542885083,5.240239534527456,0.3109066380764517,122.02233066644534,0.004260915,2,332.536,746.1233945287144
+0.1021957954971258,0.8832294870848484,30.41016,0.052744379,0.8886862690850388,23,0.00105675,9754.364587011763,82.21308,0.1489046966459195,5.712269606805957,0.9862324552076056,9,0.0020279,506.97077417432433,324.57792000000006,0.040583254,4.52670307,0.000362345,653.0166214,0.487086910759561,9622.676931472844,0.9984840786121884,18.41787390801511,546.0342953144327,0.02165665,0.851689692,0.015698998,Cc1n(CCCCCCCC[n+]2ccn(C)c2C)cc[n+]1C,18.320660666285363,1627.0724296449762,5.3110941625784855,0.2370407424895614,118.10408490231984,0.007854331,2,304.482,584.7820643474729
+0.082687932,0.094497167,24.79196,0.0574776426348586,0.1087912913907814,21,8.132815844080016e-05,7101.123196272234,67.9518,0.0135057873715738,5.101918612978756,0.969067374,7,0.002375482,408.1051261,291.01472000000007,0.003713549,3.058103052658499,4.785015398566451e-05,598.5759543211822,0.1348133056920198,6881.478427480764,0.9983458037031304,16.72829920739592,40.6854017072062,0.00285855,0.8377715230575355,0.001403642,Cc1n(CCCCCC[n+]2ccn(C)c2C)cc[n+]1C,16.618118977060696,1439.8200709118328,5.404380320676983,0.1773140761473886,7.938112759136901,0.001460686,2,276.42800000000005,42.72157650467169
+0.087652838,0.0115856481335226,18.07624,0.081525681,0.018195203,19,1.1396593428331076e-05,4487.7468920912615,51.805,0.001010992,4.279843975,0.9459875319316764,5,0.002585613,365.8662925758581,257.2876800000001,0.000346045,1.986358642100818,2.851044936933028e-06,536.3709922843141,0.009809739,4245.352455456625,0.9966712315629772,14.451084535257458,2.513648489160536,0.000458549,0.7754223443881199,0.000139261,Cc1n(CCCC[n+]2ccn(C)c2C)cc[n+]1C,14.357746253568967,1256.0442609447073,5.379393483769676,0.2146920995285997,0.438104673840799,0.000133013,2,248.374,2.174855184709904
+0.2269615713727402,0.071892807,12.60032,0.5324381884885314,0.1448498929802724,33,0.001775727,8316.364555953192,119.57880000000002,0.001504315,4.650636141362739,0.5770985808254366,6,0.000130338,4427.946799284303,402.18080000000015,0.000423937,1.859444868605124,1.3218357269633638e-06,758.0670114991354,0.2985441654341963,4799.364255847346,0.8464623141408794,13.84478710677572,5.901089752310439,0.00076571,0.1795459309393838,0.002823645,Cc1n(Cc2cc(Cn3cc[n+](C)c3C)cc(Cn3cc[n+](C)c3C)c2)cc[n+]1C,13.68567433286499,2198.2987067941403,12.220219786282955,0.2504396134799804,23.07290481983178,0.002864745,3,405.57000000000016,24.479776160426045
+0.4388677184133551,0.0,6.714,0.2366033994771279,0.0,16,0.0,1661.0140391427883,54.603,0.0,2.990767241718894,0.9740353782079249,2,0.002478452,393.0015682,194.7920000000001,0.0,0.0,0.0,416.3069864734586,0.0,1617.8864378251187,0.9716063150041104,8.921967467997181,0.0,0.0,0.4613349826665091,0.0,Cc1n(Cc2ccc(F)cc2)cc[n+]1C,8.910620470619705,957.4346246288978,5.162500234001124,0.0,0.0,0.0,1,205.256,0.0
+0.4405645870861558,0.040423685,6.681,0.2801315139044494,0.007837576,16,0.0110536874770909,1563.412165805924,54.2255,0.04264325,2.9095507530368585,0.9448530186318936,2,0.002188707,435.24917981963006,194.83200000000005,0.055806589,0.8155493564530047,0.00019898,416.8489268640437,0.1624349650697212,1477.2685668615495,0.9591515776534996,8.938240281549271,71.65246411442843,0.0125224977578501,0.3920194743655167,0.0378470870155535,Cc1n(Cc2cccc(F)c2)cc[n+]1C,8.733247987,957.4346246288978,5.106423572160125,0.0319999999999964,39.09848303307277,0.001030846,1,205.256,69.31268370779878
+0.3774459752981141,0.104978567538124,6.714160000000001,0.3159294039188974,0.080623644,16,0.001272599,1433.424068172157,51.22919999999999,0.004363124,2.7811806444968186,0.8993823282891367,2,0.001986311,452.8331314525329,194.66176000000004,0.00492837,1.5530881041975229,4.3400081214747626e-05,409.92059061474544,0.0209767139235659,1289.046886,0.9487739228682124,8.883488888964608,9.800808302400585,0.0194917241056816,0.3337937981413095,0.003877566,Cc1n(Cc2ccccc2F)cc[n+]1C,8.826525161261728,957.4346246288978,5.061836420560865,0.1824493968200508,3.973214993686943,0.017192229,1,205.256,17.375879609387578
+0.092031747,0.0,3.111,0.2949559387467265,0.0,6,0.0,192.71286577789493,11.51,0.0,1.538349012401284,0.7215705674060295,0,0.0126943642470318,56.84180423409092,81.25200000000001,0.0,0.0,0.0,242.99487555339743,0.0,139.05593190579765,0.955510855,5.372512932511191,0.0,0.0,0.3721296469003034,0.0,Cc1ncc[nH]1,4.821395624905842,299.2321093,3.4217835157819474,0.004,0.0,0.0,0,82.10600000000001,0.0
+0.1318237754639902,0.0,2.603,0.4741124518179753,0.0,7,0.0,274.02065514490835,17.651,0.0,1.6982311895550295,0.5494323137286752,0,0.004229115,129.91660465952037,98.04800000000004,0.0,0.0,0.0,269.85506788387755,0.0,150.5558025657144,0.8804642996914458,5.379236171613959,0.0,0.0,0.2370078758679032,0.0,Cc1nccn1C,4.850357369150897,371.6093522067619,4.388835551249616,0.0,0.0,0.0,0,96.133,0.0
+0.2148123246964534,0.6209976704287992,12.968444444444444,0.1014650505775905,0.6047446671813566,19,0.004235163,5876.3006996485365,66.50122222222221,0.1053027299221548,4.537334415419766,0.9551245249866658,5,0.001782239,587.6024396673034,280.744,0.083258025,3.5100678215227124,0.000528134,539.359967,0.4514133125811021,5618.430876017136,0.994188245,13.706853580356146,297.26832912554613,0.046075568,0.7309026862209511,0.0357301049124654,ClCCN1CCC(C2CCN(CCCl)CC2)CC1,13.663165024452676,1020.2145969702538,4.870370533456827,0.1741314956513566,181.4906708249571,0.0287638004688412,0,293.28200000000004,414.8031270098981
+0.104516528251577,0.0,4.186,0.2390108405898729,0.0,7,0.0,313.1268034024631,13.651,0.0,1.804634882544245,0.7816387940592809,0,0.0104440336463474,74.84070049244261,100.80000000000004,0.0,0.0,0.0,279.78112865700325,0.0,244.7520569991388,0.971016898967532,6.196358404740642,0.0,0.0,0.4512493678427134,0.0,Cn1cc[n+](C)c1,5.9466942766083095,373.5045523795978,3.978026865,0.0,0.0,0.0,1,97.14099999999998,0.0
+0.082619335,1.0738792472238656,34.89354999999999,0.043625477,1.1074810175961418,23,0.000793179,11536.380521109646,83.31175,0.2149261143933034,6.193515955,0.9842271188752744,11,0.00221407,491.1251403187322,324.8996000000001,0.044722112,5.292671662066714,0.000674529,680.9988802685988,0.7881565136007398,11360.264100601247,0.9989112038960376,19.820177718145768,841.4704942230129,0.019299386,0.8760935935992537,0.016510463,Cn1cc[n+](CCCCCCCCCCn2cc[n+](C)c2)c1,19.71944669820568,1638.0919796536298,5.303872158959467,0.2224586253666113,157.5448011154515,0.0114423578750119,2,304.482,914.5496947447768
+0.1025498727861305,1.0270671323480007,28.1608,0.053123033,1.0767154924317126,21,0.001475634,8281.610579,72.09225,0.2180022836882737,5.517443386634027,0.9831262829831524,9,0.002582555,425.7997231417801,291.48320000000007,0.060266352,4.609613450747776,0.000800984,622.4669130709989,0.7722403278212825,8149.006885782149,0.9983213277445024,17.815075181883195,685.8523221834297,0.0251326703841229,0.8513617442006876,0.0230280794250384,Cn1cc[n+](CCCCCCCCn2cc[n+](C)c2)c1,17.736199787871236,1450.839620920487,5.135592532269234,0.218787933853767,149.6550191637536,0.014850456,2,276.42800000000005,761.3308721480503
+0.1279501291276342,0.8436617732752344,21.47557142857143,0.073636918,0.8543414151702018,19,0.002167289,5523.590226,60.84328571,0.2363100405915592,4.763822769608644,0.974132717800706,7,0.002827147,390.9168000465515,257.89028571428577,0.076186493,4.237347504838803,0.001017072,562.7871047,0.7183376722361879,5386.435369827639,0.9968386446889655,15.593848792787307,594.9807748985484,0.036959775,0.7989700969503355,0.0297594279455715,Cn1cc[n+](CCCCCCn2cc[n+](C)c2)c1,15.53209892480477,1267.063810953361,5.304585054833477,0.1707644277826069,130.51991530455737,0.0185810754277126,2,248.374,641.7605655125992
+0.084873961,0.1014860740282692,18.442,0.056456871,0.078079003,17,5.4897069136694565e-05,3937.52080350576,40.0,0.000604213,4.255815048951332,0.9704162312190616,5,0.004366735,222.3012306880485,224.56800000000004,0.002592476,0.7918877989152406,8.08473674758464e-05,503.4732320495473,0.1809967906087197,3821.032943767418,0.9984045654236612,14.116620765139878,1.1622096860371585,5.47745992591428e-05,0.8404995349483246,0.00097082,Cn1cc[n+](CCCC[n+]2ccn(C)c2)c1,14.042157503611122,1087.1433488232203,4.817061752263616,0.096,3.888240437164697,0.000993553,2,220.32,2.7843097293159644
+0.3500305873567938,0.1823444812164364,7.0964,0.2416074841474263,0.2177286246763475,14,0.002407012,1208.7583466372548,44.106,0.0136618921619053,2.7585429268775483,0.9398279931728852,2,0.003222331,291.8662345477467,173.03360000000006,0.0163456830685839,1.5151192332429368,8.774373118926341e-05,397.8398387550777,0.112280614090728,1135.9848987187383,0.970320321,8.876516600117972,18.14452624682208,0.0291874182150883,0.4484182762023042,0.009924911,Cn1cc[n+](Cc2ccccc2)c1,8.788129338056237,865.9561827077575,5.1205703781282335,0.1895442956145019,7.878811585189272,0.007978524,1,173.239,17.012437807177307
+0.2167051009350248,0.9958196480837808,15.454150000000002,0.1240571555553629,1.1999922064861115,19,0.005134637,4399.573011515965,63.03249999999999,0.2007970869234565,4.292585008435426,0.9655147525028502,7,0.001883754,529.2373762223929,262.96920000000006,0.077684294,4.84127,0.000323635,547.6747197907795,0.2587283719254968,4244.438973475878,0.9915903912806578,13.083275504684996,497.92000092727926,0.084423303,0.6803621422350175,0.0364959392177539,Cn1ccc[n+]1CCCCCC[n+]1cccn1C,12.499183248306675,1267.063810953361,5.572155002193432,0.2112708214590963,99.261742168174,0.009044734,2,248.374,452.6463459
+0.2418812675296878,0.3910100753560327,13.369454545454545,0.1411302654808459,0.6041568284629922,18,0.005758987,3597.84157496368,59.14381818181817,0.2128746125364486,4.007809077,0.9597366070681004,6,0.001959919,494.5603521676542,246.1374545454546,0.068303807,8.300783417125084,0.00019735,521.3486445440435,0.2337348169552562,3457.2503461353217,0.9894083813588272,12.281833959776348,407.1841758,0.049941569,0.6416078017999781,0.0334684497527605,Cn1ccc[n+]1CCCCC[n+]1cccn1C,11.854223436946592,1178.5948788431444,5.396414970795306,0.2131343424553699,48.493880849421245,0.0177190296849611,2,234.347,419.8794911526725
+0.29303736792899,0.8273154592302293,10.579333333333333,0.1889268219649739,0.9603276467369812,17,0.0103725792272128,2685.032895624663,52.2075,0.2329913663112254,3.585395536987578,0.9411153139720358,5,0.002029002,481.0511379492641,229.4000000000001,0.1154255448894447,5.104196539039937,0.000396565,490.0901567642373,0.2322850305132295,2522.2902466589157,0.9801820585161776,11.259684552016488,447.8401866583289,0.1322523441027721,0.5503640135864072,0.058670245,Cn1ccc[n+]1CCCC[n+]1cccn1C,10.823620315808606,1087.1433488232203,5.703266695248218,0.2160493770723084,88.16069411213239,0.0117126231277538,2,220.32,390.4205225765806
+0.1023954546026554,2.4868893116591902e-05,2.587,0.2917817789277712,2.8289015996829647e-05,6,8.559342827285654e-07,189.65175417317064,13.51,8.304455975216563e-06,1.5263170164507325,0.725365082,0,0.0131081563706953,55.33692620370407,81.67400000000002,3.5267811397676763e-06,1.561772503650758,4.1048536182988766e-08,243.27835246633595,1.548690242314521e-05,137.56676017696643,0.956484915,5.165489247823631,0.002037202,2.223230172321289e-06,0.3760207199437237,2.8058236983541374e-06,Cn1ccnc1,5.030042187550047,299.2321093,4.151222753496819,0.0235796522451085,6.228912106465145e-05,3.087995356643169e-06,0,82.10600000000001,0.002063359
+0.331688294,0.4119070033466989,6.788,0.166684083787118,0.4699840544007735,14,0.005265323,1428.0000390917596,40.936,0.0603120682453386,2.919489113504112,0.9753437080814544,2,0.004189697,235.84575353487284,174.58400000000003,0.0567066341879184,3.589953239400693,0.000458212,389.7378976071082,0.1240543197253084,1392.8984993279155,0.985560257352678,9.193642853656758,75.03199935845629,0.032611447,0.590325634,0.029320158883271,Fc1ccc(CN2CCCC2)cc1,9.105905998161017,747.7386745658108,4.434050625112669,0.1828952341278104,28.00911218532254,0.0136400359743255,0,179.23799999999997,77.88519712198044
+0.3370511980686247,0.3743148080507071,6.8580000000000005,0.2159775248118575,0.4222014618273561,14,0.006281374,1361.8776920927542,42.91725,0.056993755,2.847200163336954,0.9191646876001668,2,0.003165886,292.54729921513047,174.62200000000004,0.048418367,3.0494572830923934,0.000307228,390.0015515039914,0.1321937244548599,1252.7426189151724,0.9759994557758278,9.045348466724429,59.25679306893917,0.0308226913160815,0.4914210783001194,0.027190356,Fc1cccc(CN2CCCC2)c1,8.968416536,747.7386745658107,4.6417329304547055,0.1592356743949088,23.452100107763297,0.023483125,0,179.23799999999997,79.54268346291526
+0.3065545490549172,0.023981471,7.137,0.2457376827854545,0.002565382,14,0.000940231,1236.3320393398735,42.77266666666667,0.0284468560283588,2.7126925304350618,0.8881220499971431,2,0.0029243,303.7300493553104,174.336,0.006721004,2.349864157066223,5.880753966826472e-05,388.6722125917974,0.2004934691429366,1098.145613869241,0.9693288449870474,9.284930833831682,23.58792262,0.021876005,0.4368166760971426,0.003701014,Fc1ccccc1CN1CCCC1,9.232823612047053,747.7386745658108,4.691857962936035,0.2037514826121936,2.037539240919978,0.0148829655526571,0,179.23799999999997,32.77365249774533
+0.1263909236453069,0.0,0.331,0.6446879381053032,0.0,0,0.0,2.6700584291790164,0.0,0.0,0.423628508,0.6447018248847414,0,0.3745317066412112,1.7213544633281048,23.632000000000005,0.0,0.0,0.0,130.83344637200122,0.0,1.7213915418405978,0.7644458531914035,1.6275447182796543,0.0,0.0,0.096343728,0.0,N,1.6002316803945766,8.0,1.5342811132187837,0.0,0.0,0.0,0,17.031,0.0
+0.1840929324703197,0.0,1.58,0.4839940935146278,0.0,3,0.0,96.50138880163573,8.0,0.0,1.2795207860595152,0.5545544002287276,0,0.0118732751001604,46.706102195950336,60.75200000000002,0.0,0.0,0.0,209.7599078,0.0,53.51526978813035,0.8750712642082092,3.910417874089673,0.0,0.0,0.2260340734300199,0.0,N=C(N)[NH3+],3.700211912370174,134.41858004056783,3.310794955995493,0.0,0.0,0.0,1,60.07999999999999,0.0
+0.064532485,0.0,1.607,0.4976623607667576,0.0,3,0.0,89.78556449954125,6.0,0.0,1.2267964801185447,0.5157138067604895,0,0.0115416379201839,44.68289599161768,54.84800000000001,0.0,0.0,0.0,197.8936028045657,0.0,46.303655260197885,0.8673708403422711,3.934392547776596,0.0,0.0,0.2403749895136414,0.0,NC(N)=O,3.9237914227346655,82.03910001730775,2.804470546864314,0.0,0.0,0.0,0,60.056,0.0
+3.478124568975776e-10,0.0,1.523,0.4999768794301713,0.0,3,0.0,99.48470869208332,3.245,0.0,1.2868063766343003,0.5000231209074538,0,0.0100527256940228,49.74005420288746,60.088000000000015,0.0,0.0,0.0,209.821901560324,0.0,49.7446545227844,0.8660387520401543,4.080330223155965,0.0,0.0,0.2500000013504871,0.0,NC(N)=[NH2+],4.065608793276542,125.92835504489476,3.6937561434300985,0.0,0.0,0.0,1,60.07999999999999,0.0
+0.8493190558685324,5.547109651615756e-07,2.452,0.7024507175822652,7.290168907214678e-06,13,7.268504535085096e-06,430.5612214527702,26.544,3.4137266913258912e-06,1.9605048630692596,0.9979917451423412,0,0.003299713,302.4480389703561,158.10400000000004,2.16451771165721e-06,0.001862554,1.9216148613304677e-08,332.08680348891056,2.2403402879511702e-06,429.6965447870684,0.7117323859858373,5.881441339076647,0.000304011,7.69596520233673e-07,0.048237716,7.364545221266727e-06,NC12CC3CC(CC(C3)C1)C2,5.695173371140335,639.9393088852037,4.961261671052037,0.024,0.002957335,3.946469833704391e-06,0,151.253,0.001395796
+0.6830538708119139,0.0413482,2.004,0.5934534845939367,0.1210006776690292,9,0.000564735,272.0644797658904,19.496666666666663,0.000177433,1.7244954091318514,0.8372958652142058,0,0.005185879,161.45764100149668,119.91200000000003,0.000369129,0.4752454300874508,1.7223949523902448e-05,291.43202665597533,0.0372734193845841,227.79840715196465,0.8048677253050628,5.240603965484127,0.0358160368851662,0.006435965,0.085036096,0.000766459,NC12CCC(CC1)C2,4.789852481383647,464.7482437577872,4.521635592588567,0.0113137084989851,0.2297610734895015,0.001586654,0,111.188,0.4016434793096376
+0.7031137348570642,0.22951553122639,2.251333333333333,0.5437483733300496,0.2456577866598978,9,0.0361334638487782,277.0944745583238,23.33333333333333,0.0135422871274241,1.747319360463057,0.9088757074275584,0,0.006079852,150.06924271276034,120.07333333333338,0.03553196,1.3518553775539457,0.000370676,292.3330262918081,0.2176769414612503,251.8187783648339,0.8366278099153752,5.603532827237285,10.819528344054628,0.042448317,0.1198813908758029,0.05555166,NC1CC2CCC1C2,5.518499128325215,490.7482437577872,4.182541086352417,0.042936646,9.514293968118796,0.003320897,0,111.188,9.198128545
+0.4298485662599115,0.3630156179321538,3.0467692307692307,0.3543184858264267,0.4038230400160324,8,0.0270465211870533,407.4273039194692,17.53846153846154,0.065704239,1.969789074357943,0.8331298383696701,0,0.005966353,141.06427868439232,125.4338461538462,0.093133085,3.313607906743006,0.000549748,303.7678592494673,0.1407524785655434,338.6400397817989,0.9318098008326756,6.353525257892331,44.64268531342589,0.1117098950531949,0.2927358366191297,0.073874159,NC1CCC(N)CC1,6.161397366442794,386.24941521030297,4.448397313343491,0.1727576542460323,15.490591429720276,0.0192080877574543,0,114.192,29.67260371478509
+0.511709277,0.1497268744451812,2.0465,0.4585992044251732,0.1789368458602407,6,0.05351606,199.39721380258615,13.010000000000002,0.041050012,1.612704096516996,0.7785404004629903,0,0.008811234,89.20248458094954,97.02500000000002,0.090980312,1.7976287846879029,0.000710956,264.5409462342154,0.1460421804372084,154.6059845837184,0.8810605447414268,5.099486900225246,21.815921635938142,0.1261677356276471,0.1944071746198827,0.1027381014953832,NC1CCCC1,4.753321456268259,306.75349189946667,4.117017360000637,0.084421561,10.4773254920575,0.0290422811741238,0,85.15,11.205976684758092
+0.4558540378578086,0.3881147216998003,2.3572500000000005,0.4638067493755163,0.392720612005735,7,0.0443669867516764,287.0744782052888,15.4625,0.0440318849162487,1.7796218397903294,0.7351915829259406,0,0.005652266,130.8635082343195,113.32000000000002,0.073180549,1.8757381831936468,0.000386257,285.9377591065317,0.2000250789899301,210.6443914865344,0.8808052380352136,5.468951544,27.10960126152907,0.099098825,0.189609133808293,0.084243708,NC1CCCCC1,5.432434999555197,381.0844436288415,4.498486115761462,0.089977775,11.612247741035532,0.0151671452412986,0,99.177,15.587500146424048
+0.4619036705369287,0.2847930674433754,2.3635,0.5762645320210994,0.1499383666676363,8,0.085800829,369.0229833517868,19.0,0.047567189946821,1.8990266324704552,0.6785848129041423,0,0.003278717,207.1049873186982,125.64400000000003,0.078560248,3.023197895814519,2.6010447131026137e-05,303.1608943525129,0.0294142714372807,248.01048996152207,0.8038851488748808,5.644754213757778,46.368086166732326,0.1415394690342965,0.135058678050178,0.1196915798420646,NC1CCCCC1N,5.244783969,418.2494152,4.973811791260872,0.2760000000000033,17.448660399821264,0.051822328,0,114.192,12.34104912458598
+0.5753924786410736,0.0610293929047571,1.9035,0.5040569935995032,0.093093283,6,0.030213788,179.33213334355207,15.51,0.0136559723659469,1.5415757468852416,0.7825621116171091,0,0.008714311,89.94072255003469,92.34400000000002,0.038732068,0.6577648636338438,0.000249779,257.35673112721463,0.2521942405590942,140.1655676348082,0.8615953,4.974772655428756,8.769345300277152,0.0224841406892928,0.1456706890708457,0.0516450685192046,NC1CCCN1,4.750253167981565,301.1941547876375,3.778661299648208,0.2480000000000046,4.841370486329268,0.0197238573006551,0,86.138,3.325435968194185
+0.3677721326032949,0.6853725057526322,4.546833333333333,0.3392374131162146,0.7455847037318712,10,0.026889227,751.4867566171216,29.759833333333333,0.084415649,2.385393294661299,0.8236574803272457,2,0.00345033,249.82829239679344,159.18533333333338,0.1076684105529205,3.750626658738998,0.000872893,353.7789412443062,0.1680531354550089,619.5005035935036,0.9369249502815692,7.857561441377665,74.80932261733204,0.083546309,0.3156204316113216,0.07979088,NCC1CCCC(CN)C1,7.740900139957165,577.075138,4.956531624,0.2066322551996375,44.16665748764964,0.062064333,0,142.24599999999998,83.09147752
+0.3660053745429268,0.189549916706465,3.3803333333333327,0.2715298430824908,0.1928732626375138,7,0.007220397,333.39150179845694,17.651,0.021184121,1.8632689050340017,0.8366708703100415,1,0.009293081,90.21429780713872,106.18400000000004,0.037530872,1.6619206962221502,0.000360995,283.6759696861064,0.2530368148011239,278.8173173396808,0.9620812541457416,6.209560159872564,12.69302815952022,0.0405329216773429,0.3961225824410776,0.02488113,NCC1CCCO1,5.997592669919503,353.3427349515377,3.590231463798764,0.075330383,4.761223871959694,0.0118913055901554,0,101.149,7.859968169130598
+0.3950477962410047,0.4489073326394405,3.2387647058823528,0.3179378071642058,0.5871960189226841,8,0.017606203,437.7290850047493,21.95558823529412,0.049918381,2.027305658096884,0.8331587115297189,1,0.006096867,137.36518336744004,125.85035294117652,0.068940066,3.278096498434874,0.000388756,305.1119719351277,0.151449366592875,364.1258136553034,0.9465429740589508,6.381442511523475,35.23043233912765,0.093993812,0.3337291502940686,0.051594289,NCC1CCNCC1,6.193215109702817,428.2494152,4.528355569528444,0.1603939786079967,11.30040558187372,0.0183109832855521,0,114.192,22.42280438328364
+0.084631349,0.8343082980169876,21.5453,0.0616359097104735,0.8375006303399456,13,0.00164734,4539.937726,46.78975,0.1205919354237101,4.784520129390338,0.9605357462219022,11,0.003976658,274.6935419060058,237.36280000000005,0.062426615,3.515339457,0.001492383,532.7248454597174,0.7798261163821201,4364.789415230521,0.997808448,15.567442739315275,238.38963725326437,0.0142037425273649,0.828329024,0.024012551,NCCCCCCCCCCCCN,15.514628026706422,897.3745900729521,4.892942707555834,0.1851144510836471,94.14437405608776,0.020766610189418,0,200.36999999999995,309.3034821137332
+0.1069998075843372,0.6147972953143416,16.102949999999996,0.066898407,0.6171732018278941,11,0.003224196,2928.022775104636,39.48224999999999,0.1217273925011564,4.148710012424912,0.9610973087526904,9,0.00558929,190.85399823110168,203.90720000000005,0.072983376,2.312368885649159,0.0017469,472.0133258,0.5751530093760769,2817.965085550114,0.9972941442029928,13.47975156285064,178.17817883354178,0.0185943766093885,0.815637354,0.0303083755363537,NCCCCCCCCCCN,13.384874561579934,728.7189428410578,4.483918812017138,0.2306221151581117,68.25881614034864,0.025886473,0,172.316,231.16565045206272
+0.1131406865329825,0.5120471077191588,14.11525,0.064610445,0.5334875797534527,10,0.001748334,2324.9171057706167,34.94074999999999,0.101648904,3.85663935601936,0.9624057468046052,8,0.00722014,147.38713688890886,187.13000000000005,0.0611421760459141,2.9818261324310296,0.002294176,442.0769380249643,0.6412548319062139,2239.642589703935,0.9976259555021992,12.679860463249446,127.84254831174763,0.0163688333640742,0.8205998157411416,0.023767343,NCCCCCCCCCN,12.62599137439634,648.6550567888497,4.153408050618036,0.190475195235498,46.13360531,0.021327496,0,158.289,163.52222421207728
+0.1186735896567882,0.5118170469861247,12.4438,0.052642443,0.5392783895591934,9,0.001051905,1855.0789621371357,28.119,0.08788818,3.6073718838303455,0.9729433226477436,7,0.0111549296310977,95.99548198008634,170.26960000000005,0.048734802,3.7231646818449993,0.003530501,413.1857119076532,0.6194356363517066,1805.7550817957515,0.9984445116199404,11.878859409426246,97.7030078440322,0.020411949,0.8517143965889067,0.0183364099760131,NCCCCCCCCN,11.811298465277613,566.2960062041632,3.414857168243821,0.1598819564553768,29.07578318940809,0.014996117177966,0,144.262,113.74983232611557
+0.1592771031523234,0.5664403335912337,9.5087,0.08384159,0.5763336575167932,8,0.004891893,1287.0784215703443,25.39125,0.1272977384300584,3.172849933504008,0.9581663997692458,6,0.010647212,103.62426029753388,153.53840000000002,0.095403421,3.793131304275477,0.004122018,380.9817343842057,0.6495557032941834,1235.663581230957,0.9956324811362002,10.30550627671834,112.42916523484476,0.0322184437476521,0.7748374311481616,0.040775233,NCCCCCCCN,10.242657930445594,489.8282281472799,3.5253916987409504,0.1479480990077281,39.29819054,0.029650648,0,130.235,135.35790596692405
+0.3456806957130618,0.1873716440569448,3.703,0.4190690984160214,0.2620331441629969,8,0.0130127388835769,629.0147707,21.442888888888888,0.018430254,2.2601826727783085,0.7134637456267083,6,0.002716697,263.20466351699594,154.01244444444447,0.0232955099899326,0.658793708,0.000149603,342.1207115087651,0.094850676,448.75995760887366,0.907464332144556,6.901965913443556,16.985133769416784,0.0296131935377193,0.2240945196021551,0.026837386,NCCCCCCC[NH3+],6.734079676889408,571.3214404845471,5.153733876010903,0.248533079001618,10.903846355703148,0.0154952421593317,1,131.243,15.053004519186882
+0.2038707964002576,0.6659023757434771,7.310150000000002,0.1072008886982556,0.6892301929824813,7,0.005497678,882.0308104,20.8,0.1157671441589148,2.7907460564533024,0.9505427566917029,5,0.0115763979437629,91.28066357628724,136.82960000000003,0.096828922,3.1865104117406515,0.004159562,348.58030252107875,0.4985349426917465,839.9204342452755,0.9933141862465554,9.070957634477145,81.93900202,0.045241293,0.718733182,0.042481436,NCCCCCCN,8.974596301517836,411.48398852639656,3.5626104755984707,0.1508291748966358,27.683807779697,0.029907435,0,116.208,95.32013389
+0.2124247426923481,0.489855762385687,6.0271,0.099092616,0.5393029572530942,6,0.003966156,635.1600896182214,17.013300000000005,0.089762643,2.523457091705973,0.9542868397313358,4,0.016876336,61.16081400508315,120.00760000000002,0.081825637,2.157875660994161,0.004946392,319.46917415882984,0.4723996883384766,606.6693468951617,0.994454670805484,8.210142515453525,51.864034331027725,0.0436621226000714,0.736465247,0.034997582,NCCCCCN,8.129648746257939,339.5606565989573,3.089749318162821,0.1272094336124479,16.416647927764163,0.0184745319239483,0,102.181,56.93595859676712
+0.3273898705978446,0.6147997071657367,3.963450000000001,0.1834897198951641,0.6796683118248605,5,0.022776607,362.93359234163165,12.072249999999991,0.1357299960056042,2.0779468118603184,0.9341462630669196,3,0.0171630094920274,61.49893372398441,103.211,0.1607696033292441,4.3838911672333065,0.006303162,285.4725498166995,0.3979970037506625,340.08931280804325,0.9783736044910524,6.638125963784427,57.47806560067543,0.1031166881686293,0.5735779374072403,0.092724532,NCCCCN,6.489878270180169,266.4525357538189,3.2224442072257995,0.3010684307595208,20.57894014391572,0.064944387,0,88.15400000000001,62.30948376657282
+0.3767500086935359,0.4773303432343241,2.846153846153846,0.2177211200183616,0.5905684155178313,4,0.0239541958490919,222.175698732854,9.610000000000005,0.1004368161408167,1.777300907278209,0.904275254153252,2,0.0223773712957335,45.49369642977781,86.42492307692311,0.1651207605401811,3.256972899109529,0.008097089,255.6244063399192,0.4260909259704301,202.1306401180768,0.9708896272738474,5.555603681900905,30.340985529751176,0.084238355,0.5092228515375015,0.096938341,NCCCN,5.405936274708387,200.7073905177062,3.008603489195113,0.2893585642386016,14.442761836682733,0.067256734,0,74.127,37.37939965
+0.1409784983083517,0.5991400622617599,10.097999999999995,0.062156696,0.6430499193290551,8,0.001285492,1309.6718041321594,25.329,0.096450608,3.180849906421152,0.9679543506320016,6,0.0133852743985349,79.65796606258824,149.4248,0.0551798166868763,1.7864307325568654,0.004382534,377.7568560789188,0.6282814696542809,1268.4894382500588,0.9978445145759028,10.553208389598538,86.51850594,0.028781882,0.8268255072247502,0.021005176,NCCCNCCCN,10.48540942657985,454.7266805335929,3.2913771643230385,0.1627542933381448,22.767656975571494,0.0136169364228485,0,131.223,96.96282270532458
+0.1218610604905467,1.028121741,14.233949999999998,0.1098340086811756,1.076904583,11,0.006756745,2567.3478619590173,38.13125,0.2121144851259473,3.864351387724786,0.9252660652531034,9,0.004046831,267.8195737618669,195.47800000000004,0.1202092735083693,4.017343713098226,0.001674689,462.6792510555718,0.6798482911345247,2385.994898041978,0.9925237798894452,12.383682194371408,290.79760210062966,0.039176122,0.71446196,0.052795675,NCCCNCCNCCCN,12.290851186011794,655.6931124655132,5.054340909370091,0.3573312188992142,99.23002438493278,0.045340184,0,174.292,363.7128384125731
+0.1024769296242044,1.646941183466119,22.02305,0.084927632,1.7262906570807766,14,0.006598354,4634.478521520885,52.45200000000001,0.3523755809798666,4.613254783176856,0.9531532077512797,12,0.003374981,358.0927091954348,231.49300000000008,0.1296898537694292,8.904483708253705,0.001628098,536.6896455794935,1.0833299647791177,4439.5959333378105,0.9948140207759508,15.109334619042732,713.6356435733184,0.0421157474862379,0.7759963612791061,0.055577181806886,NCCCOCCOCCOCCCN,15.011299080259072,787.0937931026704,5.014533555857136,0.2324112733926688,175.8482343122926,0.042408254,0,220.313,818.5156237757918
+0.3760915670576134,0.5191960140094237,2.0848571428571434,0.2131887751951096,0.7555759714148237,3,0.021658586,130.40520120542945,4.857142857142857,0.068483906,1.504388469431882,0.8800575834633805,1,0.0375723157915844,26.572039458572352,69.72857142857144,0.1608497313960142,3.175902790622965,0.0135504091706716,227.03441136900196,0.2215539644278762,115.62129975978031,0.9724404525260084,4.705749697,13.402182184396567,0.1015598632023604,0.5132965417283734,0.091875013,NCCN,4.522530233120542,135.13685006057716,2.6637225191811367,0.1310167460865297,8.749028879143495,0.06588971,0,60.09999999999999,19.98856130666081
+0.2906793163284784,0.5475296605111785,4.37425,0.4658515062866904,0.5902865222795799,9,0.021083584,945.5743579564038,27.05295000000001,0.089429211,2.612697258113336,0.6529610729268841,6,0.001514644,439.4172765378335,162.11000000000004,0.032790557,7.626997285690341,0.000262113,376.173035917848,0.4846755208398443,613.8433248769118,0.8836731757625855,7.93569730350525,86.63200775190941,0.075702311,0.2024847619909164,0.0407378819221572,NCCN(CCN)CCN,7.730971795991065,466.1157128,6.432764675467015,0.2020910685804804,49.43288719388211,0.054425394,0,146.238,41.33229515659458
+0.302222434984519,0.4304225260406016,4.610166666666667,0.2006568995709298,0.4232158383724705,8,0.010363975,521.1068072788104,22.0,0.076303141,2.1899121000876107,0.9092076046140528,2,0.00902843,102.23166986559382,126.50933333333334,0.083757015,3.1374788457443508,0.001021034,317.6067490598626,0.1492062300804236,473.2557891430829,0.9784664137421788,7.201123657162367,49.56657534756174,0.077683916,0.5222910473702408,0.047253295,NCCN1CCCC1,7.0589436490821145,428.2494152103031,3.9450756951409134,0.2371235027481552,13.518060492991712,0.0145414906398431,0,114.192,39.77197390332977
+0.3105030336663728,0.5048537739638924,4.713222222222223,0.2220694483396853,0.5681302471546502,9,0.009899939,652.9849990374275,27.084555555555557,0.083842494,2.3113302759953487,0.9001098671930404,2,0.006395059,142.22963744050028,139.11422222222225,0.077000154,4.018954017102833,0.000621948,331.7587258,0.16816340450718,587.1134841064202,0.9739891833559314,7.445626188405512,63.795260233873954,0.080070141,0.4824398820843477,0.043957048,NCCN1CCNCC1,7.292137862213892,471.4378572463603,4.40015525,0.178921322111628,15.263349990812635,0.0141022884745514,0,129.207,50.89825044784313
+0.1243444827692754,0.5565065995329005,12.9373,0.07538387,0.5798211658041522,10,0.001838779,2097.218981253576,33.47849999999998,0.1273937590802275,3.644096416918978,0.9574122174209656,8,0.006543483,154.9299219128788,178.60840000000005,0.055937782,4.460842185864653,0.001677822,430.5875178,0.4914294032319928,2009.5115178117317,0.9969050578385608,11.70919318329305,155.0749636335509,0.0273827157935974,0.7927434581388795,0.0222305345951633,NCCNCCCNCCN,11.610298274312026,577.0178895034973,3.965049129086687,0.2240782006354011,35.25672845333571,0.0205717254984704,0,160.265,173.26982554092925
+0.2585710550608907,0.791427127,5.209700000000001,0.1526249952815635,0.8360464235392399,6,0.010116088159651,541.4154932740403,17.75099999999999,0.1515736676812678,2.328821342679712,0.9285093826054848,4,0.0137825457549735,77.62191247537774,115.80560000000004,0.1368150939424386,5.757489475873368,0.006137626,310.4266901344307,0.3531890594301681,504.7584569556129,0.9861487503827732,7.407243552069838,80.92459956772942,0.077174001,0.6233295551424999,0.064139829,NCCNCCN,7.28126877,306.5079699374075,3.294368328573203,0.2136928637086413,24.200467468339912,0.042975122,0,103.169,91.37238539972414
+0.1734161198394939,0.8242370283438741,9.97845,0.1132770260115632,0.8231307145756847,9,0.00895224,1478.0643978262262,29.28125000000003,0.2016961925041847,3.216145645,0.945131112509244,7,0.007215744,155.42414893693527,161.92140000000003,0.1390681608495518,6.488280170726038,0.002843134,397.3533508080758,0.6519032945504988,1403.662424254509,0.9915276115492582,10.234255055919162,199.72003172951324,0.0541137944317684,0.7102306124918893,0.062937813,NCCNCCNCCN,10.12308506671619,496.19391285655536,3.942173532785208,0.2261885054550735,63.78646711168708,0.045509461,0,146.238,237.25223199961948
+0.1153369805376179,1.432026337749396,15.973900000000004,0.1110794558131314,1.4427208908041091,12,0.0293233495152858,3116.53418184884,42.9305,0.3484666821243998,4.076689737970498,0.925485567,10,0.003688417,300.64022544612794,208.1612000000001,0.1518525196512513,15.405149475375689,0.001521517,480.6393557821463,0.937063845,2921.137539078408,0.98849040997579,12.950223519576488,503.9370590282312,0.04056628,0.7303050680353291,0.09842868,NCCNCCNCCNCCN,12.88151203816073,701.6030049491644,4.949511946,0.2578591863789207,136.64479052220926,0.08655925,0,189.307,610.6663672056452
+0.1260767418912902,1.3762443646260891,20.4077,0.1092412214082732,1.3672615898786995,15,0.006428181,4903.562168216272,56.91125,0.359936035455203,4.635789958204073,0.941988797,13,0.00223927,498.7945880133764,254.0480000000001,0.121400780201655,12.948632687116664,0.00106458,559.2034164483845,0.9565225089004704,4645.629114439082,0.9926099956906056,14.894916988786305,783.0492949212359,0.034348309,0.7162077181843042,0.052444547,NCCNCCNCCNCCNCCN,14.79106646,915.4027435917382,5.573054760435565,0.355959548,180.76693647688768,0.0432533926032391,0,232.376,905.4863297924747
+0.293583063,0.4929348409430179,4.508100000000001,0.1727286498433422,0.4963043110320789,6,0.007749983,502.7204685645213,19.151000000000003,0.099914883,2.247599578705175,0.9282680860470393,4,0.0114337219168338,84.63871186107416,112.09200000000004,0.090841173,4.570099147644667,0.002617292,301.19776342669024,0.2659657816951281,467.0205605773699,0.9839322156438228,7.011901585952595,53.34469704862403,0.06852264,0.5769108623148775,0.044521302,NCCNCCO,6.918380866078044,316.8512439907606,3.3024824310461023,0.175499287747841,15.240587256085687,0.038520827117449,0,104.153,56.38780895969799
+0.4578084814199664,0.2807997776211908,1.6044,0.3085825314623148,0.3632236843729691,3,0.004341797,112.14751321049036,7.6,0.0102956436579231,1.3991022363043264,0.8241028481707879,1,0.023857057,34.580719975010346,66.2048,0.0186953880297907,1.3242286383771138,0.001026236,219.5575191,0.133214807072457,92.42699673,0.9510915106995124,4.173199315739412,2.0073786119742856,0.1072055154601257,0.3412812807055519,0.013524361,NCCO,4.008447063985792,134.40226335060703,2.9934050699835355,0.2545257550818792,0.950419012346484,0.0172047492114523,0,61.084,2.763923575883886
+0.2850546256193834,0.5524684748957333,4.54795,0.1703559753476219,0.5630684708455966,6,0.009528674,495.2891494623658,19.051000000000005,0.1089472452170459,2.217875958250504,0.926872447,4,0.0121050630693694,81.44008890156461,108.99040000000002,0.11020681224526,5.314686128,0.00323959,298.3787984290717,0.2573006777595284,460.0988990610724,0.9838406047672268,6.879481742852901,56.918517880267366,0.068379844,0.5839775875497695,0.054274399,NCCOCCO,6.777941312473837,290.7677999383505,3.3679085942705624,0.1468299696928365,18.350464413584884,0.043581839,0,105.13699999999996,64.20849163830358
+0.4780812892152014,0.2464550921275221,2.3565,0.574714078,0.1530563116664214,8,0.086593576,367.8537034166197,18.0,0.045626951,1.897091661147019,0.6818728695887233,0,0.003316985,205.93068715612293,125.70400000000004,0.078645522,0.8533479612862038,6.422629312490425e-05,302.2401619788848,0.082437147,248.6352066360105,0.8046772586535507,5.606430549160885,45.1987244733422,0.1253539395278893,0.1351411832033507,0.1212426909365593,N[C@@H]1CCCC[C@H]1N,5.247405996881843,418.2494152,4.921140340631258,0.2239999999999966,18.623229593510143,0.048546806,0,114.192,12.961661638686124
+0.673136743,0.0,2.328,0.4916203988796553,0.0,9,0.0,286.98284102898543,22.0,0.0,1.7587717811620869,0.9052853732274968,0,0.006416522,141.08661877828655,120.00800000000002,0.0,0.0,0.0,291.71462963562544,0.0,259.8013683508124,0.870809614,5.737221452933468,0.0,0.0,0.1526640156088512,0.0,N[C@@H]1C[C@H]2CC[C@@H]1C2,5.553970275697283,490.7482437577871,3.908079629580813,0.0,0.0,0.0,0,111.188,0.0
+0.3378025305368646,0.5027232906550609,3.865,0.474637484,0.5321148161916667,12,0.0575886347624211,905.3422964856092,39.560833333333335,0.080428665,2.336886308981636,0.7057500950566631,1,0.001696633,419.1074152464382,157.04000000000002,0.077857078,3.834936824224824,0.00019171,343.65800488445456,0.5389847324354166,634.7983985592706,0.8726918917539911,7.058379515726888,111.38784992287698,0.1171375604085678,0.1923937526830668,0.099053873,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,6.900759689657257,515.3012553698526,5.527973049839924,0.6446497757180514,37.48235852344494,0.0570001178658857,0,179.172,59.32518499257305
+0.4206622621734951,0.3655534100467125,3.0658333333333334,0.349841198,0.4171570895246536,8,0.032607245,408.57511449636735,16.0,0.082132485,1.9654437418303408,0.8269424982691277,0,0.006053245,138.2889169433918,125.42066666666672,0.1068680053169652,4.155477171680744,0.000605818,302.1667378982989,0.1744375124230291,336.9169242783806,0.9322033940131212,6.476764845538491,53.51018322,0.1269610141149026,0.3020467673588118,0.086860441,N[C@H]1CC[C@H](N)CC1,6.288880019851121,386.24941521030297,4.513855176064368,0.2403876498953751,16.766746122520907,0.017876294,0,114.192,36.995072435057615
+0.062650509,0.0,3.686,0.3445415707608263,0.0,8,0.0,391.2585200936165,24.0,0.0,1.8981246671183287,0.665327506,0,0.004935487,134.80482508661095,102.95200000000004,0.0,0.0,0.0,280.75923368160994,0.0,260.3150553335084,0.9387710615574292,6.0220271088728925,0.0,0.0,0.3191104279675688,0.0,Nc1cccc(N)n1,5.857879324458851,347.12867319168583,4.755131547026732,0.0,0.0,0.0,0,109.132,0.0
+0.004936766,0.0,3.13,0.3164597725546503,0.0,7,0.0,283.9124711,15.651,0.0,1.7468470880042453,0.6854303929018258,0,0.007628873,89.84687603436487,95.372,0.0,0.0,0.0,262.3593667615058,0.0,194.6022366258298,0.948605931,5.797344104,0.0,0.0,0.3504974881601332,0.0,Nc1ccccc1,5.734964984508688,345.9281486364745,4.298638910928705,0.004,0.0,0.0,0,93.129,0.0
+0.024806298889292,2.856242316617852e-05,3.09,0.4089941311288879,7.96725086793515e-07,8,9.758517799385302e-07,379.1526368336752,16.0,1.1102423020825649e-05,1.8747282302086277,0.5959163326549166,0,0.003842856,155.0712032572374,107.33200000000002,1.215668337273268e-06,4.527812868275788,1.1029537199790801e-08,277.26237168588284,6.980600095252143e-05,225.9432488681373,0.9125370133295598,5.762291211765003,0.004491065,5.335472945244141e-07,0.2724163953394194,2.177294980365563e-06,Nc1ccccc1N,5.291935979275174,378.72494178170473,4.942656975434639,0.068,0.001011292,2.1758857972620227e-06,0,108.14400000000002,0.003501292
+0.0440877017267116,0.0,3.091,0.4066691736906511,0.0,8,0.0,373.6335117138668,22.0,0.0,1.8536196411154595,0.6003966463820858,0,0.003951402,151.9452314718144,103.37600000000002,0.0,0.0,0.0,267.76406872865846,0.0,224.3283074089674,0.9135754939630129,5.787411969956866,0.0,0.0,0.2726970894491146,0.0,Nc1ccccc1O,5.542861522122388,393.8021791353664,4.611325343727595,0.0,0.0,0.0,0,109.128,0.0
+0.3237225665586961,0.6808220896779836,3.4148000000000005,0.2550769710012333,0.7149038526812972,7,0.024741667,484.2226733442254,17.2,0.1440878863892664,2.1173990746558,0.9648741344322336,3,0.008537552,115.7172863872552,101.60320000000004,0.1340837214130604,2.7226058338770325,0.00118179,281.0494347495867,0.33223702,463.8298467810795,0.9626064065065798,6.356833145223062,93.51259157945674,0.1290951508469712,0.4491682874306036,0.087820811,O=C(O)CCC(=O)O,6.285706220395557,224.21605924781636,3.0273441024727523,0.099483466,20.274739727155303,0.04989134,0,118.088,72.84188582
+0.3482170326797808,0.6163843134916899,7.3859499999999985,0.3815851000311387,0.823896159,19,0.0193810319931536,3250.010067244243,71.31049999999999,0.1736912912885589,3.491020844590274,0.8226894696621907,11,0.00067831,1227.7720485092136,249.7032000000001,0.049923646,17.37200230922454,0.000110238,491.0996668752394,0.6374887668474642,2663.1387710925583,0.9229878039904174,10.348609579628626,381.57924164902965,0.095441674,0.2601483383401856,0.045942363,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,9.624227341486252,754.9976415,6.529125819710086,0.9380521094267636,116.58072112166464,0.088275527,0,292.244,348.5914423109955
+0.1844709013747327,0.1112711540375877,12.204333333333333,0.244662174808132,0.1793416195346676,24,0.001181176,3621.699439204532,86.68633333333332,0.056537993,3.635749576602586,0.8819568568907923,3,0.000995704,885.6835606980358,257.5040000000001,0.008320483,6.325111408,1.5435704817226508e-05,515.4965598536928,0.1197963219393978,3195.838015003217,0.9695965224446412,11.765141540596916,88.39831985159975,0.0182083101233247,0.4383594932787749,0.004648516,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,11.651110373816968,1448.7856671617571,6.626627185741714,0.4698027955075075,5.364244127,0.018745896569669,0,291.30600000000004,144.65387803198456
+0.4926649583802633,0.0,2.074,0.4819211667096287,0.0,8,0.0,350.9426795621912,20.0,0.0,1.8534071763328084,0.7333578162604674,0,0.004336144,169.12670558281454,115.64000000000004,0.0,0.0,0.0,290.76375464582827,0.0,257.36655711632545,0.8762145793566952,5.200463738937136,0.0,0.0,0.1641272840094327,0.0,O=C1CCCCCN1,4.960607912997621,415.40847301734624,4.625882914647948,0.0,0.0,0.0,0,113.16,0.0
+0.3527161958688845,0.0,1.548,0.3502596528417504,0.0,6,0.0,200.38342425829592,11.51,0.0,1.5585686736550175,0.7131253362761676,0,0.0101604737900689,70.18622861595192,82.87200000000001,0.0,0.0,0.0,245.44631962412544,0.0,142.89849680836724,0.936652644042164,4.471762262240692,0.0,0.0,0.2988244216057426,0.0,O=C1CCCN1,4.17917519,261.2181569982583,4.075072698293208,0.0,0.0,0.0,0,85.10600000000001,0.0
+0.333839604,0.069023896,7.09,0.5889589772754378,0.074762491,22,0.009586571,2812.764462,82.439,0.0405225727791129,3.2258989272662166,0.6695209884209765,1,0.000404374,1655.621409903944,246.50400000000008,0.003434275,1.7462116904276002,4.3171697784678885e-06,489.7741529351432,0.027052721,1883.94821389018,0.8079990394615862,9.202691335517748,74.62569640963898,0.0265544787541713,0.1119415609805099,0.0131519186171234,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,9.169583102375798,1138.327227229165,7.7031361433659695,0.1760000000000019,6.958224539542698,0.009961327,0,305.164,77.98233585281469
+0.3946047885765011,0.033178287,6.7865,0.2744477962506918,0.017542538,18,0.001049213,1593.9562509912353,58.245,0.001402248,2.831599527,0.9219510561984352,2,0.002107932,437.44908317502177,220.22400000000005,0.005798634,0.4786714544339929,3.103129856736175e-05,425.1799058559869,0.0420035546346313,1469.5557802762512,0.9615944010006988,9.471969372,2.365837862205467,0.003047553,0.3946177753371915,0.003676173,OC1CC2CC[N+]1(Cc1ccccc1)CC2,9.207542523270105,1086.708641640883,5.311614467635186,0.1039999999999992,5.210360124666892,0.00259153,1,218.32,6.311972825094472
+0.3870975725161262,0.3451574849693619,7.2215,0.2331743569170775,0.3920583462961247,18,0.00384641,1749.0915418029217,59.0,0.0198884804648249,2.9574070277627538,0.9503224958590536,2,0.002341657,407.46720101941446,220.80400000000003,0.028963278,0.8258645795289112,0.000169389,430.3605235229182,0.000535463,1662.5793338494111,0.9722950581273831,9.883373991738331,23.44898148270533,0.0023463,0.4641009627351444,0.0160388386104877,OC1C[N+]2(Cc3ccccc3)CCC1CC2,9.679529935206892,1086.7086416408831,4.719207472232887,0.284,22.585695776356037,0.016132656,1,218.32,50.50158717370664
+0.7498170430115402,0.1434454861656893,2.227642857142857,0.6244799970456809,0.2966152809501308,8,0.069467398,450.29189675718266,23.332214285714286,0.0188133429593958,2.0330040649157257,0.8788844759256105,4,0.003197969,280.7855912905701,129.1171428571429,0.0360934985084249,4.544066342022546,0.000621877,304.95420737773526,0.4049534313774574,394.4387248320908,0.7736674222641076,5.671030791758243,18.054903990758984,0.0562629894244246,0.081608216,0.081472287,OCC(CO)(CO)CO,5.443683981945034,288.04717359595946,4.4735764759568815,1.0118231675786926,34.50841830940862,0.086494895,0,136.147,26.665191457501678
+0.1924041035927875,0.5065452849372136,17.42566666666667,0.1426827043034409,0.5009785223428964,24,0.00364206,5241.718085402441,82.22207407407407,0.1656491576357397,4.241727328471523,0.951671862,6,0.001304624,738.1046860833106,306.1751111111112,0.05305897,8.217956378672536,0.000146976,576.0077969568151,0.3081105420787451,4991.790066,0.9894526368927284,13.687552621277256,446.8166118653965,0.0325038891277212,0.6365534702908642,0.0247358169408213,OCC1CCCN1Cc1ccc(CN2CCCC2CO)cc1,13.558217520007096,1416.9006657181658,5.524231375896092,0.2896686911236354,78.45720882049552,0.0234695597500787,0,304.434,476.4836677168037
+0.2562202342247921,0.9169668946719112,13.933361111111113,0.2233537851550243,0.8598473227922034,24,0.018183816,4434.709117980785,83.86072222222222,0.2541508160660863,3.930511490183545,0.9100979703198064,6,0.000996579,951.6037391,305.9768888888889,0.1182739444107774,15.986728173373407,0.000217496,565.6268401222538,0.67675813,4059.368905175104,0.9720482808430352,12.464228522396407,623.2072112970192,0.0513912466111834,0.4879118230748374,0.070032672,OCC1CCCN1Cc1cccc(CN2CCCC2CO)c1,12.30652519,1449.9006657181656,6.703811636782242,0.3526598753109278,182.04946474746308,0.0521243354933961,0,304.434,746.0090434772648
+0.2269546183926973,0.7204043708676947,6.206400000000001,0.1251312491382829,0.7667173023635119,7,0.016804330487073,854.0739617949124,21.6,0.2013506703927763,2.720808342176145,0.939112971754314,5,0.0112588758717305,97.2574498215566,129.85200000000003,0.1471534044442413,6.655713748093428,0.004763853,334.1918726,0.6362289332447368,807.9169141565568,0.9889861214657982,8.251675352401762,130.01936238101896,0.053903627,0.6881848979960183,0.077241417,OCCCCCCO,8.099686284040228,364.1372427185996,3.522780709314977,0.3315852831474877,36.14119505762407,0.0595726235712483,0,118.176,152.36910165212163
+0.3418855416981961,0.2292762972140071,7.685272727272727,0.3402674661323566,0.2945870451261162,15,0.0168327686060333,2383.026459390497,55.18,0.1422425869191953,3.3173417320674834,0.8518383294366759,11,0.001069589,802.4617164194607,239.09309090909093,0.053789795,13.365962161175432,0.000126844,476.1279717022788,0.6255153282738645,2025.186282442638,0.9391143335751292,9.636112315069122,229.77206347369005,0.098352747,0.3067343844755472,0.0447099302914044,OCCN(CCO)CCN(CCO)CCO,8.959952470223952,751.7183652016084,6.139237543130037,0.9426571202091408,67.95635736596789,0.070646512,0,236.31199999999995,220.1889913347255
+0.4327562840017666,0.4101010819561124,3.1938000000000004,0.5022382628669678,0.4499809277629811,9,0.057579674,727.3918964,29.054850000000016,0.075864731,2.336485939969868,0.7484908970359443,6,0.002151922,361.7129052465246,150.40740000000002,0.067664106,4.212650401069324,0.000522102,341.2723197530264,0.2822333132698262,541.5186263,0.8575875418929314,6.682901331987361,73.28099034777905,0.057687763,0.163548637043378,0.094788799,OCCN(CCO)CCO,6.514878574058119,399.6146217868772,5.514808031381238,0.6366069745141021,58.75824270020348,0.068007878,0,149.19,48.59308304631427
+0.3088670881002032,0.4408439959426494,4.269727272727272,0.1687387194108948,0.4397263642525589,6,0.006715917,502.7948950904733,17.832818181818183,0.091196434,2.2353853237630577,0.9273685695618112,4,0.011567339,83.09814249603689,108.6058181818182,0.081645625,3.8935305523888375,0.002483859,295.76191639938685,0.311594017932369,466.5839152539626,0.984844324765904,6.797698976817315,48.56248032208406,0.066177555,0.5838649456254428,0.039544873,OCCNCCO,6.715193172932828,264.7677999383505,3.062968563953377,0.1473584486776856,13.806574634024887,0.0412821854694001,0,105.13699999999996,52.57883883631555
+0.4306337275942595,0.5482180396127992,1.53,0.2695582152485966,0.8216792024452758,3,0.017071626,115.12634892929786,6.4,0.062578235,1.3964666569612914,0.8410753982669739,1,0.0311505366751443,30.040697707105046,62.74720000000002,0.1425809678340819,1.9764228481150552,0.0134799442570824,213.2116849113514,0.3872993983743153,97.39906191837846,0.9596601481309712,4.107473762185597,12.725879356527622,0.099656744,0.4123380153327288,0.078098196,OCCO,3.631180270535477,98.31544376,2.6072578770187715,0.075488807,7.032866622920021,0.045648832,0,62.068000000000005,16.736981511468194
+0.1996783160171908,1.0809479099866977,7.583800000000001,0.1719487672402841,1.095461871479136,9,0.0224496599446559,1244.2131986228533,29.18125000000001,0.3077285056220192,2.9078836018269616,0.8962199017082522,7,0.00599731,187.2874890023512,147.89440000000008,0.193260920095541,13.176725118934849,0.003161651,368.2097170890756,0.7211509835086245,1136.6200432472303,0.979529976441754,8.931095332090873,266.02615888531733,0.049776248,0.5992831037812729,0.102228466998837,OCCOCCOCCO,8.859815231619454,394.9806036951633,4.137079028,0.4843575538793647,73.47119508343339,0.088109333,0,150.174,332.0584650188521
+0.1222396906518097,0.792035849,14.65215,0.088383231,0.8347446010450963,12,0.003565267,3015.446471,43.7305,0.1812842620281982,3.97269471886868,0.94974591,10,0.004157142,256.8227169386872,190.84240000000003,0.087923252,4.036209010270508,0.001494647,457.7040031134845,0.637296238,2871.195815779821,0.995425654311778,12.270883705890949,285.68901969860315,0.0200734734064548,0.7623051873453979,0.0361034631187698,OCCOCCOCCOCCO,12.214226315208691,566.0713633,4.349130043221747,0.2007043596935573,82.37680678974259,0.0296218322269094,0,194.227,348.3811560133114
+0.3644470559640269,0.0,3.498,0.5725527756248167,0.0,12,0.0,1181.233198624385,24.106,0.0,2.5538535006916545,0.5725572669136256,8,0.00084658,676.3183465,196.5360000000001,0.0,0.0,0.0,389.6619583157914,0.0,676.3236517920178,0.8198678668689963,7.952635438016761,0.0,0.0,0.1588258830559541,0.0,OCC[N+](CCO)(CCO)CCO,7.910444108622407,576.0424644715532,7.910265634524341,0.0,0.0,0.0,1,194.251,0.0
+0.3623158332618812,0.3181323585149623,6.764,0.2589039299855524,0.3286218631032349,16,0.008250008,1719.8348573623432,56.06966666666665,0.082258697,2.983197576285294,0.912623553280694,3,0.002077967,441.4945106248605,199.85173333333336,0.048829566,4.064021644072526,0.000177765,416.2022405018696,0.2157527587032396,1566.1790495669547,0.9653545464411948,9.176817588928404,134.79807137771627,0.0546614712872901,0.4206924409855684,0.031484791,OC[C@@H]1CCCN1Cc1cccc(F)c1,9.077434903678096,889.3453012310222,4.794289391929912,0.1370116621151495,29.91807944134538,0.037889258,0,209.26399999999995,94.37553019892302
+0.3791148943029425,0.4210170159159376,6.49925,0.2814645514536332,0.4301550543034206,15,0.004737155,1350.5417970342544,50.303,0.066762851,2.7725623041659224,0.8994045719561279,3,0.002378156,378.8845999589266,194.75200000000004,0.0243626455352194,2.5840955389535942,0.000135742,405.5894781880054,0.2745397420585251,1212.9641187120835,0.9594163473960672,9.132894733862273,87.53743721,0.051856543,0.382958506168245,0.016599337,OC[C@@H]1CCCN1Cc1ccccc1,9.056109848743729,883.8584329297664,4.848132732223031,0.1640487732352802,12.651738525632767,0.023827917,0,191.274,54.21505137520482
+0.3507880359049934,0.3076126550995389,6.828866666666666,0.3056153267091649,0.3237945648347792,16,0.007511826,1541.6542541036174,55.56899999999998,0.074252146,2.838448317563753,0.8851894852397564,3,0.001888029,469.1066918137713,199.7045333333334,0.0296380747419463,3.601227423477692,0.000101655,412.9342014,0.2069534134296244,1363.5382829186626,0.9518536477707044,9.164603386,95.2807222705816,0.049322565,0.3488158738363484,0.0227481378743843,OC[C@@H]1CCCN1Cc1ccccc1F,9.063738599210511,889.3453012310222,4.850725517414229,0.2705288318994649,12.174047266958498,0.0437830754371679,0,209.26399999999995,94.79490370216374
+0.3664804492567894,0.5393043580062924,4.1545,0.3080983060548975,0.6679482863694696,9,0.022974657,764.5927698231919,27.8925,0.077746354,2.3302667337305034,0.8577633560233486,4,0.003813699,232.75504015157705,138.09880000000004,0.082373681,5.156914158851367,0.00082997,322.9851117064778,0.4428287686525162,656.8405707273746,0.9489047534648372,6.989803678425842,60.15524737838725,0.0512676050315109,0.3527235572259667,0.064244593,OC[C@H](O)[C@@H](O)[C@H](O)CO,6.792835809695805,350.9184758386408,4.009273333970827,0.9308379880516264,36.75764196321361,0.065306052,0,152.146,78.40846332989318
+0.3248142339118988,1.587024682425664e-05,2.859,0.5122718119516929,3.668522748245806e-05,12,1.5193814981162568e-06,900.4664535821821,31.02,1.9360516791966376e-06,2.2971559835885627,0.5992334127956291,0,0.001299056,461.2835817761821,153.12400000000002,1.5164121262845057e-07,1.640412383127881,1.4375574095698562e-08,332.6500346665954,1.7349168482727606e-05,539.5895860914482,0.8588233757129182,6.530459238809178,0.000815464,4.444284866900183e-06,0.1821505545722881,2.547242141270889e-06,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,6.413527078293243,356.38623848312733,5.455891169199978,0.0120000000000004,0.001875967,4.194229196119448e-06,0,180.156,0.004265416
+0.4359506258393856,0.3011299421827471,6.824599999999999,0.2812183564222307,0.3618736582984105,18,0.014232759601713,1582.247896672961,53.547,0.109066647328264,2.839473450516624,0.9496571251756772,2,0.002187603,439.14449038550686,220.84640000000005,0.070477305,6.502663691,0.000273191,425.7393674852892,0.210091919096326,1504.2594803979916,0.958396979,9.383305547189703,142.7787593879634,0.0414371277267126,0.3929224136979571,0.046785623856838,O[N+]12CCC(CC1)CC2Cc1ccccc1,9.2181475953497,1086.708641640883,4.955837534751868,0.049419025,40.56124614462403,0.0303468589169429,1,218.32,157.75903064710766
+5.83315243584165e-10,0.0,3.374,0.2125294197343814,0.0,8,0.0,426.90750348087766,16.0,0.0,1.9690174665604965,0.7874705805144883,0,0.008679236,90.73040399504433,100.40800000000004,0.0,0.0,0.0,268.5355705759343,0.0,336.17709959207764,0.977154668,6.409452613133203,0.0,0.0,0.4979180035210312,0.0,Oc1ccc(O)cc1,6.404231862818334,301.8247413207328,4.750853754346025,0.0,0.0,0.0,0,110.11199999999998,0.0
+1.9752449165874908e-10,0.002123524,2.798,0.3291791631231877,0.2870685337545664,8,0.000369405,409.1266339699895,20.0,3.625759448988575e-05,1.9275761800077769,0.6708208370604515,0,0.004981075,134.67594667217537,100.53600000000004,0.001086068,0.5275960260264299,2.3715312345498098e-05,271.64650638102046,0.0143510065169349,274.4506873729462,0.944266816,5.639828199568337,0.015391291,1.290976695771313e-11,0.337542643,0.001059656,Oc1cccc(O)c1,5.257926886649931,334.8247413207328,4.822841087567546,0.152000000000001,0.428466977,0.001059656,0,110.11199999999998,0.4438582782653952
+3.8972859523838007e-10,2.021045702926827e-05,2.794,0.4045211045104443,3.0771269387219746e-05,8,6.210331830458493e-07,372.8784666358939,24.0,9.996532461031826e-06,1.8402055091906653,0.5954788957504011,0,0.003947825,150.83720916602482,99.98400000000002,8.042477927794334e-07,0.1818868029424152,1.9879935372803945e-08,261.1518195633077,5.560736021603674e-05,222.04125756713333,0.914528663,5.640149544080506,0.004051141,1.2168568385238182e-10,0.2773486583295786,1.4040123998138032e-06,Oc1ccccc1O,5.174191658172038,331.0747413207328,4.813163250679302,0.0160000000000053,0.001115246,1.4041621772542534e-06,0,110.11199999999998,0.002935951
+4.752883858880711e-10,0.0,1.698,0.4722715651484879,0.0,5,0.0,111.65343314074074,4.855,0.0,1.309671042202741,0.5277284350831349,0,0.0100079843149247,52.73074162357968,70.84000000000002,0.0,0.0,0.0,223.25654466167683,0.0,58.92269154302255,0.8814531007105243,4.387915333048258,0.0,0.0,0.2523065981429597,0.0,[CH]1C=CC=C1,4.387914976469991,202.19280948873623,4.073112687145603,0.0,0.0,0.0,0,65.095,0.0
+0.1481216093255159,0.0,8.105,0.051925141,0.0,6,0.0,783.4436093449891,13.651,0.0,2.734487135382986,0.9751503020100972,4,0.023970999,40.680419911193184,124.69600000000004,0.0,0.0,0.0,334.76964135625286,0.0,763.9752722606466,0.998650979936484,9.331789882975292,0.0,0.0,0.8526616135964133,0.0,[NH3+]CC[NH2+]CC[NH3+],9.33178972819742,401.2221509919098,2.3164643763655306,0.0,0.0,0.0,3,106.193,0.0
+0.999927332,0.0,0.281,0.9999420045389104,0.0,0,0.0,2.833868773154958,0.0,0.0,0.4854241495345214,0.9999489974600808,0,0.3528769584533159,2.8337044216287914,25.792000000000005,0.0,0.0,0.0,139.3487511751444,0.0,2.833724238649729,0.0107697520261968,1.6767165204649237,0.0,0.0,1.3364601196467162e-09,0.0,[NH4+],1.574490923347593,19.11941547876375,1.4772574548946409,0.0,0.0,0.0,1,18.039,0.0
+0.1959917773248456,0.004146279,13.419449999999998,0.4769006188851438,0.0142639749549351,39,0.000783886,9394.036426447148,123.72054999999996,0.001124911,4.671159732143221,0.6169635812437642,6,0.000137717,4480.026904787402,468.9968000000002,0.000559873,2.1044314545380587,7.957024407044556e-07,761.1848326231684,0.0221942274670723,5795.772736252992,0.8789556858026693,13.261461035454124,4.948457813143343,0.00019095,0.2007085861699581,0.001444862,c1c(C[N+]23CCC(CC2)CC3)cc(C[N+]23CCC(CC2)CC3)cc1C[N+]12CCC(CC1)CC2,12.70993196752456,2408.045573738976,12.64498386404552,0.2176441131756102,15.347088917845044,0.001447817,3,450.73500000000047,11.360710863792654
+0.2658466446823347,0.3843795556783863,11.560388888888887,0.1813048572148856,0.3968856536624878,23,0.006362437,2830.125043340985,64.6885,0.1010318463598978,3.4167143230484536,0.9451756022409336,2,0.001893883,507.2412790641668,260.0537777777778,0.064199014,5.5736934174152255,0.000263408,493.4580960100161,0.4281945053988106,2677.6544796846083,0.9828554431456504,11.200890262904148,187.83382665214475,0.03466136,0.5586290961453871,0.0329127030712375,c1c[n+](C2CC3CCC2C3)cn1C1CC2CCC1C2,11.132340750116438,1418.759035934166,5.435851917,0.282085006012879,59.35711579699117,0.023569568,1,257.40099999999995,223.35068983547268
+0.3064804374831944,0.5071299103413847,8.448799999999999,0.266993240307644,0.4899603596349633,17,0.0130830666236797,1705.5492955153036,47.003,0.096680444,2.9871150077205018,0.8843273466195324,2,0.002055932,448.9230124236976,213.7776000000001,0.09681723,4.466513227,0.0005492,444.6724665321372,0.2949054605851793,1513.5369269771634,0.9620542458555652,9.636436338296289,119.9734468996922,0.0192120764685437,0.4099916015902148,0.054727242,c1c[n+](C2CCCC2)cn1C1CCCC1,9.567869188,989.8257719560246,5.517429811520873,0.072336989,70.36046578,0.045299386,1,205.325,188.3359886122957
+0.2534695597969469,0.6852742032557884,12.4971,0.1636898427196703,0.7319570673501768,19,0.00766249,2651.1948335074458,54.273,0.1189144623762029,3.4717198506583884,0.963000348453824,2,0.002353453,425.1834079714107,246.23200000000008,0.087374358,5.2006364290715466,0.000468316,491.7072003848247,0.6291319935058305,2555.980915685289,0.9855229592937574,11.574854233654616,215.2797569189961,0.047472349,0.5972494902369945,0.0434904396904455,c1c[n+](C2CCCCC2)cn1C1CCCCC1,11.514076998709548,1159.787770702161,5.055566869207177,0.2428892751852152,81.08255559074006,0.0197169257208868,1,233.379,243.4813143912229
+0.2560628306338566,0.7037839793782132,14.288473684210526,0.1734124298806491,0.7012208552134168,21,0.009172355,3471.1767074945005,66.74126315789474,0.1139090929170146,3.766775755506664,0.9678092322608426,2,0.001697968,590.6267709918656,279.40252631578954,0.088499729,3.311782587,0.000320649,534.1018208152415,0.5805124942564241,3363.7171694371523,0.98372603,12.305945904461325,250.87795446023955,0.049240011,0.5791084194674989,0.0461204470757272,c1c[n+](C2CCCCCC2)cn1C1CCCCCC1,12.218324903127684,1325.8372006344084,5.532077583,0.2406314868535965,110.01431690631952,0.02530981,1,261.43299999999994,301.3588251920041
+0.2235883778328655,0.4593963771555138,16.4527,0.1542274882343676,0.5033571869826166,23,0.005351721,4457.001338930915,76.3935,0.1019610962133032,4.039396799469209,0.9684765895737346,2,0.001452862,678.8786977564421,312.76400000000007,0.063014807,3.920614772984964,0.000192488,569.5283642111278,0.3836118856429256,4317.099425404933,0.9875216083535684,13.379397372813788,279.7877054437184,0.042839558,0.6149052670440196,0.031405636303526,c1c[n+](C2CCCCCCC2)cn1C1CCCCCCC1,13.314359589319654,1503.5454875005937,5.544952361711578,0.2636300438114013,93.31815585234054,0.01282478,1,289.487,282.795828541926
+0.2265496681354458,1.0949990610066689,14.1754,0.1933994335258671,1.0380194838267829,21,0.0192457153873151,3604.39053105196,65.32025000000002,0.229304257,3.803269209873668,0.9154000221949206,4,0.001511771,662.0675163517302,279.826,0.142698772000267,11.678814518789313,0.000481854,536.2920303849793,0.4303208330866597,3324.2162323714874,0.9776723844930368,12.47920022358783,458.2031443344157,0.0543028216932171,0.5465216700908713,0.079893493,c1c[n+](CC2CCCCC2)cn1CC1CCCCC1,12.342635437043771,1341.8372006344084,5.6396654054421225,0.1817580809757796,180.9231893146577,0.064722615,1,261.43299999999994,616.1558837755647
+0.4558389965718803,0.002927636,2.9635,0.5775416817535268,0.0297518098491553,12,0.002407572,593.7723251,34.054,0.006619544,2.0867739495140394,0.64111375,0,0.001870592,342.89402087546625,156.73200000000003,0.008865221,0.2279819580324726,7.937691430062461e-05,335.9508445780058,0.027873922,380.4730690547684,0.8163505548848313,6.306473705958764,10.063322091178977,0.033772302,0.1269436381553529,0.003403083,c1c[n+]2cn1CCCCCC2,5.920807126840899,698.156876,5.547272970858585,0.0360000000000013,3.791331319478076,0.020125837,1,151.233,5.498430620406708
+0.2748420155538882,0.094631291,7.590666666666667,0.3962824342989573,0.5843985395412497,24,0.004213815,3704.659962473291,70.5055,0.025172925,3.598558341482955,0.7185345288697595,0,0.000490043,1467.9114647717472,313.6853333333334,0.0100110240321189,2.094636561182751,2.1425015364962736e-05,540.4061412281295,0.3595065754073331,2661.4527223392147,0.918064708,9.800104145382846,66.32954136421871,0.020869448,0.245240909385526,0.009983348,c1c[n+]2cn1CCCCCCn1cc[n+](c1)CCCCCC2,8.582230583123247,1524.563752020538,7.778905662144699,0.2046742669598545,39.47839829,0.014486762,2,302.46599999999995,51.56114210586917
+9.224482920511782e-10,0.0,1.687,0.4889764664965594,0.0,5,0.0,105.29537985959035,9.61,0.0,1.2436497130185038,0.5110235341774431,0,0.0099253,51.48696278215549,64.57200000000002,0.0,0.0,0.0,211.0009301798653,0.0,53.808417148404224,0.8722969765008582,4.2199209589754165,0.0,0.0,0.2503645543892465,0.0,c1c[nH]cn1,4.176146188,207.46177402882643,3.052548140503728,0.004,0.0,0.0,0,68.079,0.0
+0.1788096456576689,8.881784197001252e-16,5.91,0.1612295119881964,0.0,13,0.0,1042.4007165880928,17.51,0.0,2.626583746948643,0.9061750168484912,1,0.005391788,168.06575883164447,146.68400000000003,0.0,0.0,0.0,344.85518819173564,0.0,944.5974869170944,0.9869169389893194,7.787248146168197,0.0,0.0,0.5929971847945548,0.0,c1cc(-c2ccncc2)ccn1,7.108146684918286,601.3793837917777,3.856290052630688,0.004,0.0,0.0,-1,156.188,0.0
+0.1945925329550507,0.001536996,20.54105,0.093645036,0.002263335,28,2.94562736578139e-06,6272.454080130503,70.48,0.000459332,4.483171680771546,0.9989427236114116,4,0.001700664,587.3841674,340.2028000000001,7.398055349243582e-05,2.190297541,5.701082422740459e-07,594.4664436674772,0.054816188,6265.822317129494,0.9956056479848884,14.327930023267296,1.4176176765546449,8.840568723557692e-05,0.7495195295400572,3.131708849816276e-05,c1cc(C[N+]23CCC(CC2)CC3)ccc1C[N+]12CCC(CC1)CC2,14.063924607565156,1691.3683834976832,4.424889093817175,0.1166265835905402,0.1845495459369116,4.329701215298856e-05,2,326.528,1.228845064386257
+0.1986535809347166,0.023284245,19.7095,0.09130295,0.036652817,28,1.2660731679603464e-05,6360.447570104441,77.9065,0.000414165,4.498735050066236,0.9992627209849334,4,0.001720713,580.7275879196892,334.31600000000003,0.000375894,1.1487850955790009,3.2696732107137094e-06,586.3115550480472,0.0823333,6355.758265916655,0.995823153,14.244577228332837,0.2789891174293188,9.9506808783012e-05,0.7551242948399777,0.000138088,c1cc(C[N+]23CCN(CC2)CC3)ccc1C[N+]12CCN(CC1)CC2,14.06051492642343,1608.2626878023843,4.501453173575051,0.052,0.8528295106541464,0.000431315,2,328.50400000000013,3.0221374
+0.1220741366258875,4.018962411667104e-05,5.703,0.1730632109682019,1.769980536403537e-05,12,1.4031763417854393e-08,903.8223205729456,27.299,2.5455028502818777e-06,2.4834290207805734,0.8496067003604938,1,0.005431629,156.4183929429113,147.42800000000005,1.939687995777817e-07,1.929497454053802,1.479121154160032e-08,343.39220117902346,2.811331374141801e-05,767.8934994927155,0.9849107193087956,7.872803166495706,0.002181286,2.7128678727339484e-06,0.569102229,7.985541272681473e-08,c1cc(N2CCCC2)ccn1,7.231238038,616.7354735943202,4.297663623024871,0.02,0.000305325,6.552042657315127e-07,0,148.20899999999995,0.001261047
+6.760738877230761e-10,0.0,1.698,0.4722608924271139,0.0,5,0.0,111.65117471172998,4.855,0.0,1.3096577967417216,0.527739108,0,0.0100086153409954,52.72848340989721,70.47200000000002,0.0,0.0,0.0,216.8217572348081,0.0,58.92269134546984,0.8814588189382111,4.3878531800870455,0.0,0.0,0.2523083740053167,0.0,c1cc[cH-]c1,4.387853021904181,181.18806587135572,4.072895236219052,0.0,0.0,0.0,-1,65.095,0.0
+2.5298097318834003e-10,0.0,1.987,0.4888883097949437,0.0,6,0.0,176.01762413354874,8.755,0.0,1.482295232,0.511111691,0,0.005939502,86.05295875677234,81.46400000000001,0.0,0.0,0.0,234.00727099825843,0.0,89.96466546,0.8723463879364911,4.926503045771921,0.0,0.0,0.2503704086238778,0.0,c1cc[nH+]cc1,4.846139208975384,230.2032247724076,4.300433108869732,0.0,0.0,0.0,1,80.10999999999999,0.0
+4.367882813127819e-10,0.0,1.607,0.4932060078537991,0.0,5,0.0,110.96447051493772,7.61,0.0,1.286055881967887,0.506793992,0,0.009260174,54.72834351628304,69.00000000000001,0.0,0.0,0.0,219.38378905242044,0.0,56.236127026843015,0.8699125437749006,4.342626969934213,0.0,0.0,0.2501384748024679,0.0,c1cc[nH]c1,4.214068643247099,184.79770634579256,3.985424427820992,0.0,0.0,0.0,0,67.09100000000001,0.0
+0.2882491271627341,1.4720453505234343,9.142833333333334,0.3284253022934931,1.6063878151689597,22,0.044093821,3083.883228138218,77.40587500000001,0.2298227054060894,3.4995416351584847,0.8009604202833728,4,0.000920962,964.3059922708824,270.6170000000001,0.1508434608307919,11.981264457134063,0.000348568,512.8833559807896,0.9681253620332408,2504.747867345468,0.9357453578029404,11.493468596054996,447.6684836431113,0.063285747,0.3514133931748535,0.1207194315523704,c1ccc(CC2CNCCN2Cc2ccccc2)cc1,11.293733313122624,1408.2105958552338,7.258420934412517,0.1803598255340324,253.15630856595908,0.1061454372937176,0,266.38800000000003,645.0148787301055
+0.4127133802185361,0.003986824,6.237333333333333,0.2740344457698611,0.1320790672879698,14,0.000471654,1214.6756502467729,45.43933333333334,0.0171370523264789,2.753311630556152,0.9264538844008946,3,0.002783453,332.8560854507395,188.94400000000005,0.004388615,2.1793652064569797,9.44232250148505e-05,403.4487034339281,0.3551534674242396,1125.2776727961534,0.9617183337136322,8.707171805580888,4.430466471074188,0.0319516457950433,0.3963155371945408,0.001657309,c1ccc(CC[NH+]2CCCC2)cc1,8.584919628910134,876.9532659244551,5.341557056434357,0.084915644,0.974114554338128,0.0304889393358767,1,176.28300000000002,35.23163381532557
+0.332699169,0.4056196983327844,6.708666666666667,0.208169430795396,0.4619713327666643,13,0.00668242,1058.564543095715,36.51666666666667,0.05480688,2.665684972166485,0.9582190700396614,2,0.00441848,218.92797748069947,169.19733333333338,0.053869994,5.091916589991648,0.000456356,380.2647340263145,0.1314485073380725,1015.092897107273,0.9776159123804836,8.968516227,48.27255473391083,0.0306383758536196,0.5100073866476889,0.0297986778923274,c1ccc(CN2CCCC2)cc1,8.885361198571196,742.4382845404893,4.446349164879062,0.1613718962176765,20.538165771576782,0.025985099,0,161.24800000000002,66.54398239886926
+0.3305767136113225,0.3045020460981163,7.227666666666667,0.2091945330245078,0.2320420472163389,14,0.006282374,1280.5360675688228,40.936,0.056022084,2.8083854482256405,0.9512175390342762,2,0.003601383,266.37864962332606,185.63866666666672,0.050521383,3.7430514409473576,0.000349885,400.56354752214594,0.2009428585804226,1218.983429711362,0.9774522503210812,9.263623587483936,55.26003580676236,0.030599923,0.506958577,0.0280228026593814,c1ccc(CN2CCCCC2)cc1,9.149544391090089,828.2101837924266,4.515726049827737,0.1681533691471992,23.84033499611115,0.0226584391552352,0,175.27499999999998,76.79840735541462
+0.3377861395916187,0.4127090449087263,7.589823529411766,0.2193926568392591,0.428208250857803,15,0.008952733,1500.8302227870256,47.83123529411765,0.067228569,2.926740494538439,0.9445797982634276,2,0.002912797,326.40676570837604,201.94400000000005,0.05407885,4.595830305763427,0.000232393,419.3492827036076,0.1342967840595691,1417.524080444142,0.9750012997521064,9.659540520987708,87.35517318636421,0.0563254358384411,0.4891290680270609,0.0340466763542125,c1ccc(CN2CCCCCC2)cc1,9.573488519726904,911.3844515844884,4.931890461324684,0.1999529356388345,28.297038501171727,0.0226415578996397,0,189.3019999999999,88.11291221292994
+0.2558548036870691,1.181746740298885,14.191354166666663,0.2029512508722017,1.3018444786645358,25,0.025917882,5026.613766260991,89.44397916666664,0.2195050597602259,4.105086951904609,0.9156086530535904,3,0.001016541,974.9348052507422,337.05116666666675,0.1337322468869919,11.386496834226488,0.000306525,589.3077486085523,0.982195125462842,4629.076557453748,0.9752987038574544,13.701897371856072,581.9239480679792,0.060044188,0.5292596994830169,0.083255579,c1ccc(CN2CCCCN(C3CCCCCCC3)CC2)cc1,13.512401474545904,1734.456644,6.867948105,0.3666087454251774,252.5324228682397,0.059236186,0,314.5170000000001,754.4660955
+0.4093637276092643,0.0,6.918,0.2355385198348441,0.0,17,0.0,1485.7748263969297,48.603,0.0,2.8496140964566163,0.975977368,2,0.002788848,349.95720341740537,211.8400000000001,0.0,0.0,0.0,417.0689683321507,0.0,1450.0826045904475,0.9718650141218228,9.408668282493544,0.0,0.0,0.4634119346541076,0.0,c1ccc(C[N+]23CCC(CC2)CC3)cc1,9.170836902496005,1016.2256237562802,4.592013093327945,0.0,0.0,0.0,1,202.32100000000003,0.0
+0.4082914684760758,0.0,6.745,0.2321030641861095,0.0,17,0.0,1494.0987862538525,48.603,0.0,2.849833862020484,0.9781722434818528,2,0.002820689,346.7849064862663,208.6560000000001,0.0,0.0,0.0,414.6938530628061,0.0,1461.485961733444,0.9726911984774091,9.403057580914837,0.0,0.0,0.4694726628297272,0.0,c1ccc(C[N+]23CCN(CC2)CC3)cc1,9.189617970976585,976.1160848213332,4.3326476486159855,0.0,0.0,0.0,1,203.30900000000003,0.0
+0.6489652951271884,0.066488533,7.590999999999999,0.6284746271282573,0.1407619319797417,29,0.018802252,3547.948361192046,105.4565,0.019680101,3.539447414655648,0.8682064489877888,5,0.000389387,2228.7615458746627,341.3040000000001,0.009917291,5.425681919325996,6.527709718972272e-06,613.2458031513895,0.1909697205483764,3078.760124040633,0.7772550416132973,11.853125815158336,44.46572847085804,0.066061305,0.069365517,0.023253358,c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,11.76414609586304,1787.0328282234757,9.407630651,0.088,54.55613072558117,0.0357921454722284,1,353.42500000000007,88.38325165440142
+0.1005274185930138,2.717512076433337e-05,8.6965,0.1441363069550699,3.754128475019769e-05,14,3.007558715406589e-07,1391.062714330919,36.106,3.725766021700494e-06,2.899747029114141,0.9017107580990974,2,0.004497251,200.502642377856,167.51200000000006,4.470452192872898e-06,3.259457919859756,5.6424788882035455e-08,384.3741328890832,0.002497371,1254.3362147074672,0.9895578431870468,9.768861831311852,0.004212593,2.9144693809504685e-06,0.6288785389690751,2.0648186277727465e-06,c1ccc(Nc2ccccc2)cc1,9.764237856,720.3635865737243,4.552115637118206,0.1360000000000099,0.002265105,1.1265746293620538e-06,0,169.227,0.005365676
+0.9755795973810192,0.0233500899201066,5.3495,0.9418364602996632,0.2914194808838886,28,0.0287162737706929,2672.9918873616352,60.096,0.002750833,3.403574664543937,0.9999780608225174,4,0.000397247,2517.470515674563,324.75200000000007,0.000559261,0.333060172,3.558154989490909e-06,594.0885412661678,0.1480203570114762,2672.933149634965,0.3346869075002984,9.836750234620208,4.968590021577938,0.005429731,0.001614938,0.0102044901300457,c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,9.043671802532147,1568.9415211556145,8.856760548050179,0.1119999999999947,22.596920093671088,1.9016107777880545e-05,1,339.398,4.917651112980138
+0.3153957048745651,0.007140825,5.949999999999999,0.5890447158584293,0.091998656,21,0.006354903,2317.0390205013064,60.446,0.000954978,3.109571773377106,0.6092703199393128,3,0.000446657,1364.8775531694514,248.82000000000005,0.000752957,1.3505090262217152,1.5874159932885787e-05,496.62622658663474,0.239378248895913,1411.6530317773872,0.8080284306655674,9.541674681816644,4.354701974132013,0.002201602,0.1335035929670576,0.008717406,c1ccc([S+](c2ccccc2)c2ccccc2)cc1,8.940363659,1114.674848,8.649482725387152,0.1239999999999952,22.763684178694007,0.0114987330047285,1,263.385,23.989822393262443
+0.3373355534548069,0.1388554588782347,9.331,0.1897175682733946,0.1380021585006126,21,0.002734793,2335.8120396155555,65.49275,0.0233370205511437,3.262017993788741,0.96363438,0,0.00218853,442.70039310642784,233.16400000000004,0.0295959793499664,2.510771650907121,0.000185024,462.1764449,0.2974551198624233,2251.377526,0.98172801083572,11.532202827258969,31.186381519860863,0.005823787,0.5426613634208952,0.0144871645191179,c1ccc2c(c1)CC[N+]1(C2)Cc2ccccc2C1,11.466315177839984,1311.844625608917,5.394578253166486,0.084,28.26475209612712,0.0164347092565973,1,236.338,68.48901461118342
+0.3395617840612541,0.3618295711898946,6.745,0.4993875661202342,0.4502547565046537,24,0.025806674,2925.748121940397,72.239,0.002996526,3.3365055953037785,0.6655803855638613,2,0.000464163,1462.4977410699098,300.4720000000001,0.013068626,2.420625046819737,9.044447982977696e-05,535.8781615,0.6474858077731263,1945.2859110344584,0.8648402717504708,10.373588641902693,31.67246927175188,0.0285977708880669,0.1738707157655318,0.044692043,c1ccc2c(c1)C[N+](C1CCCCC1)(C1CCCCC1)C2,10.144595399609113,1515.9519014697946,8.501438593773225,0.1919999999999788,146.57449956787343,0.064240398,1,284.4669999999999,166.87064928039138
+0.3323829760066317,0.2106613958619911,10.0035,0.1782400269058185,0.2126679787805958,21,0.004070388,2499.80337,67.6815,0.039400641,3.335229660010157,0.9795345246222584,0,0.002230252,443.9572265861083,250.62800000000004,0.044825418,0.4188806921071091,0.000244281,476.7643289288779,0.274890832,2449.4778414025604,0.9837221439318836,11.713910134805264,71.56937243879634,0.019376819,0.5672683831365287,0.0224648233675189,c1ccc2c(c1)C[N+]1(CCC3CCCCC3C1)C2,11.63780331,1361.0465652139387,4.734820792,0.1480000000000103,43.401114287474144,0.011654928,1,242.386,99.23969989
+0.3370969027856649,0.063630162,7.0915,0.2043738616664219,0.066721785,16,0.000871423,1324.945896519922,45.9255,0.0106630228638482,2.757004285469029,0.9561486408942546,0,0.003532124,270.7298008322842,194.90400000000005,0.007467806,2.5643850324521225,3.581193614279649e-05,399.5915015018646,0.0589663964721252,1266.8398603467713,0.9788836214899632,9.607602703194834,13.059593160388545,0.006995903,0.5142442880508064,0.004173831,c1ccc2c(c1)C[N+]1(CCCCC1)C2,9.458402412,943.435661448066,4.877358711,0.072,2.861061154899972,0.000410263,1,188.29399999999995,11.943335840422494
+0.1917056518856905,0.4844580507870865,8.405391304347827,0.3214682565721651,0.495313998547886,20,0.023241401716306,2702.802698629189,69.94621739130433,0.093279505,3.24218338,0.7720207715625829,0,0.000914436,858.0112561868988,251.3579130434783,0.070110543,4.193319233427412,0.000138164,475.0511173686249,0.4511347095673026,2084.651100975047,0.9447716374457092,10.53816854408532,216.3261347150838,0.090929425,0.3345744259756159,0.059367923501392,c1ccc2c(c1)OCCOCCOCCOCCO2,10.353599273170438,1031.7704235178903,6.744544150314851,0.3157916089205809,94.6561956052756,0.037522069,0,268.309,175.05842877128703
+0.2151052850505012,1.3196039671458453,13.290372093023258,0.2532448096070175,1.4458571231498905,28,0.0479982415359188,5543.894382745844,100.91641860465114,0.2227879161991252,4.014693237912824,0.8626943961306602,0,0.00066654,1326.746253198115,331.6535813953489,0.1209635829700463,11.145661643400238,0.000101241,588.4007408042927,0.4606300615788314,4783.012589917212,0.960394851300336,13.963527525686004,763.1390452969378,0.1444320001613933,0.445281113947953,0.1058535063773081,c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2,13.834374829816834,1435.155855,7.320686248467888,0.2868687596014322,225.79302444780168,0.027977595,0,360.4060000000002,679.1247714595971
+1.6047718833069523e-10,0.0,10.0,0.2271484295723855,0.0,24,0.0,2554.7689533709186,80.439,0.0,3.1820237686224093,0.7728515705530081,0,0.001331787,580.3117556784912,230.9360000000001,0.0,0.0,0.0,431.3534352,0.0,1974.4571980127791,0.9738601495814472,11.45928152416198,0.0,0.0,0.4733439384350372,0.0,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,11.38933931940432,1660.9791911662985,7.1003006356797895,0.0,0.0,0.0,0,252.316,0.0
+1.8215940939829924e-10,0.0,8.152,0.173348357191688,0.0,16,0.0,1308.594748,41.303,0.0,2.702134277828163,0.8266516429916027,0,0.003644162,226.84274975779724,166.48000000000005,0.0,0.0,0.0,370.4213751105284,0.0,1081.751998264726,0.9848605723953736,9.444272482833185,0.0,0.0,0.5701038872315832,0.0,c1ccc2nc3ccccc3cc2c1,9.194405537,934.6349988958632,4.978538389,0.0,0.0,0.0,0,179.22199999999998,0.0
+5.693718355313577e-10,0.0,2.116,0.4935875432140006,0.0,6,0.0,170.68673552142388,11.51,0.0,1.468947093025992,0.5064124574018984,0,0.006010913,84.24884645,79.36800000000002,0.0,0.0,0.0,229.6667058273441,0.0,86.43788918131219,0.8696961177238675,4.896035450239306,0.0,0.0,0.250123358355944,0.0,c1ccncc1,4.305437265852882,271.16451827758874,3.883312520194658,0.0159999999999982,0.0,0.0,0,79.10199999999998,0.0