diff --git "a/data.csv" "b/data.csv" --- "a/data.csv" +++ "b/data.csv" @@ -8,3893 +8,3894 @@ 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-2002,11.663695830183926,11.663695830183926,0.1582979812295291,-0.7018584656084659,0.7655124059840809,251.282,234.14599999999996,251.115758024,98,0,0.3284710756252576,-0.5079666451554685,0.5079666451554685,0.3284710756252576,1.3333333333333333,1.9444444444444444,2.4444444444444446,16.53393361397447,10.05865551429363,2.2046205444454046,-2.1587499195848094,2.1143509874415605,-2.4188948893252897,5.8300243655746975,-0.1467335281784793,2.306332115757906,2.736963200997206,413.50435010953953,13.543605595440512,10.472923375212773,10.472923375212773,8.524075805453153,5.7422803045198165,5.7422803045198165,3.875729263970597,3.875729263970597,2.3247749619043643,2.3247749619043643,1.549234324590936,1.549234324590936,-2.04,8339.696930580589,14.02265664160401,6.636206223413555,4.447865580497518,105.7666832856717,15.160178952647087,11.791352662431866,0.0,5.907179729351506,0.0,5.969305287951849,4.794537184071822,4.794537184071822,0.0,0.0,12.13273413692322,24.619922828310838,13.344558822616634,6.606881964512918,19.4324647167844,11.876485017303356,0.0,5.316788604006331,0.0,26.31013685145522,6.606881964512918,29.828919765543436,0.0,5.749511833283905,5.316788604006331,0.0,5.749511833283905,0.0,29.631735205804937,20.7467589448697,0.0,19.410925891078243,24.26546827384644,0.0,0.0,0.0,75.63,12.011146117099809,9.589074368143644,0.0,18.263573527148328,6.4208216229260096,5.563451491696996,19.056471336613846,19.056471336613843,0.0,5.316788604006331,9.843390348640755,4.897802421894684,0.0,22.712000241454607,11.719842358252352,0.8329657974300833,-0.5846590503485334,5.759827569916855,0.3320370370370369,3.3301836243629177,0.0,0.38461538461538464,18,2,5,0,0,0,1,0,1,4,2,5,5,0,0,0,1,1.0025,66.04850000000003,0,0,0,0,0,0,0,1,0,0,2,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C -2003,10.379442686025026,10.379442686025026,0.03404205509364222,-0.7550675023095652,0.5828024679233896,173.212,158.09199999999998,173.10519334,70,0,0.302839565984305,-0.4812303897601587,0.4812303897601587,0.302839565984305,1.25,1.9166666666666667,2.4166666666666665,16.365147841659542,10.172456792286498,1.9570607725037725,-1.9956742016531264,1.9758471069347179,-2.201991878496223,5.722036530898016,-0.1367265610851814,1.9500228441807044,3.0073056362946593,138.38196255841365,9.397341225498538,7.299244082360422,7.299244082360422,5.625897657686229,4.088961869400389,4.088961869400389,2.6873616281477086,2.6873616281477086,1.4413643410295687,1.4413643410295687,0.8424218044058507,0.8424218044058507,-1.06,331.50388351071973,10.94,6.637839971391235,8.94,71.9609859644974,10.423315998847038,0.0,0.0,5.907179729351506,0.0,5.969305287951849,9.589074368143644,0.0,0.0,0.0,6.4208216229260096,12.841643245852019,19.88931522852921,0.0,14.69560176298435,11.876485017303356,0.0,5.316788604006331,0.0,32.60702369139466,6.544756405912575,0.0,0.0,0.0,5.316788604006331,0.0,0.0,0.0,23.527768818056636,9.589074368143644,0.0,32.60702369139466,0.0,0.0,0.0,0.0,66.4,5.969305287951849,9.589074368143644,0.0,12.328001352277514,12.965578028838586,12.841643245852019,6.923737199690624,0.0,0.0,5.316788604006331,5.106527394840706,0.0,0.0,20.44992703871672,10.935778979801796,0.0,-0.7891095574032074,0.0,2.61947373393802,2.1172631382800033,0.0,0.75,12,2,4,0,0,0,0,0,0,2,2,4,6,0,0,0,0,0.7674999999999998,44.787500000000016,1,0,0,0,0,0,0,0,1,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CC(=O)NCCCCCC(=O)O -2004,10.949618921642731,10.949618921642731,0.34694444444444494,-1.5463294700596284,0.6220461403081645,233.187,226.131,233.054889084,86,0,0.39423918737334673,-0.47408199167012716,0.47408199167012716,0.39423918737334673,1.3529411764705883,2.176470588235294,2.823529411764706,16.37833072967347,10.164760837019982,2.1139668437564816,-2.022524468870621,2.1748489821865156,-2.2121895257754245,6.360334208289744,-0.1471180729742208,2.823184108011457,2.2331246608173396,551.518785853103,12.250712376627058,8.414752039686062,8.414752039686062,8.164703797946448,4.5476494842596775,4.5476494842596775,3.0754914991489586,3.0754914991489586,1.9182259408514362,1.9182259408514362,1.2046892158924747,1.2046892158924747,-2.7700000000000005,10821.264686007915,10.738034174179328,4.390487751737304,2.4250616042228277,94.6589867593138,10.423315998847038,0.0,0.0,5.824404497999927,0.0,11.876485017303356,4.794537184071822,4.794537184071822,5.213385095654868,10.197363616602075,12.13273413692322,17.34611923257809,11.250837766380558,0.0,14.69560176298435,17.563871291986917,0.0,20.62413380791181,0.0,0.0,5.316788604006331,24.26546827384644,0.0,11.387855989696924,5.316788604006331,5.687386274683562,0.0,0.0,37.607146220055874,9.589074368143644,0.0,0.0,24.26546827384644,0.0,11.387855989696924,0.0,120.86000000000001,11.876485017303356,9.589074368143644,0.0,0.0,17.075242264380485,0.0,0.0,24.26546827384644,0.0,25.94092241191814,5.106527394840706,0.0,0.0,21.315125188964476,23.889617215713447,0.9598507180650044,-2.2901387576635583,6.458878968253968,0.0,0.0,0.0,0.0,17,3,8,0,0,0,1,1,2,5,3,8,2,0,0,0,2,-0.1102000000000003,55.87919999999999,1,0,0,0,0,4,1,0,1,1,2,1,0,0,0,3,2,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,C1=CC(=CC(=C1)NC(=O)C(=O)O)C2=NNN=N2 -2005,10.293956916099773,10.293956916099773,0.25620370370370393,-1.11429012345679,0.6102420701854528,178.575,171.519,178.014519764,62,0,0.32397374730045464,-0.4799795636491203,0.4799795636491203,0.32397374730045464,2.0,2.6363636363636362,3.0,35.495708171423956,10.12062534497799,2.3048715989315376,-2.1069010451748063,2.1443281353012225,-2.412092592867754,6.650869832762966,-0.141412499514264,2.33610257706991,2.4662744119535054,205.90421104845106,8.430721420318147,5.528045833692294,6.28397477971075,5.1090609052806215,2.975739905785691,3.3537043787949186,2.1795532045281,2.6158452973862274,1.3424711782475258,1.565781084143853,0.7169900684392873,0.9089121815561131,-0.81,343.40707882927677,8.288135426889108,3.061389046569733,1.8125065915447387,67.7550073228659,15.677783455739526,11.212707653962994,6.103966387748303,0.0,0.0,5.969305287951849,4.794537184071822,0.0,0.0,0.0,16.756652616983054,0.0,6.4208216229260096,0.0,14.738653162649161,22.741112002999394,0.0,0.0,10.889380203912726,18.566628839822272,0.0,0.0,0.0,0.0,5.733667477162185,0.0,0.0,11.600939890232516,28.392506724503846,9.632125767808455,0.0,6.4208216229260096,5.15571272675054,0.0,0.0,0.0,84.91,18.115112504848113,4.794537184071822,0.0,11.591688447741042,0.0,0.0,0.0,0.0,0.0,9.993301310487173,22.441134762235407,0.0,5.432201121189216,14.932429138321996,12.045647518266566,5.227469135802469,-1.11429012345679,-1.0601851851851858,-0.35216049382716075,0.0,0.0,0.6,11,3,5,0,1,1,0,0,0,4,2,6,2,0,0,0,1,-0.26049999999999984,38.389199999999995,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,C1C(ON=C1Cl)C(C(=O)O)N 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-2008,12.39504031738176,12.39504031738176,0.04873669225633659,-5.601288609071909,0.06996318292942998,662.4420000000001,634.2180000000002,662.113872836,240,0,0.47829317550669403,-0.7558113750104031,0.7558113750104031,0.47829317550669403,1.0681818181818181,1.75,2.477272727272727,31.270371546603617,10.119243406660926,2.491914976538199,-2.2620218168076,2.58217810416313,-2.457499582181691,7.600466681739,-0.7654109659053345,3.606232566902095,1.1576280907235281,1626.8929881560584,31.97396253682914,22.615265360391742,24.40411974239157,20.67114151319456,12.794305276193693,15.750343877884468,9.860508089819982,12.861641869112988,6.860200042969032,9.426310801171088,4.631328552881101,6.684226004102643,-2.810000000000001,4391373025.084091,32.57940298837085,12.529047286240603,6.725227036990874,246.97926304770507,49.94407333134187,42.363852731122314,41.97383964667702,0.0,14.05059829386704,7.822697123132171,18.450432278506323,23.827615217396538,4.567099647791355,0.0,0.0,12.990104268152233,6.06636706846161,25.104535495487376,71.53651778724092,38.4103799088483,0.0,19.51903521063298,0.0,56.00333786765017,18.94743140618802,42.74451292137545,0.0,0.0,15.194178727706014,5.817862777835028,0.0,15.645394246264342,100.45936359462887,31.961948170509977,0.0,29.73752821692918,37.18106142967846,0.0,11.16387793838399,0.0,295.07,77.93875884324973,44.13756653880225,0.0,28.32843715428095,0.0,6.3273200747645415,46.911677850187246,0.0,0.0,28.310061255888844,15.207393384762284,51.739615216115325,0.0,45.792740767874236,41.62924442503942,6.380669860714059,-0.22454054831702908,3.021634794446568,-6.679035127242077,-0.5276734470443689,-11.021544830475033,0.5,44,7,20,0,2,2,0,3,3,18,6,22,11,0,2,2,5,-2.5441999999999956,138.6449000000001,0,4,4,1,0,5,0,0,0,0,1,1,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O 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-2011,11.648344287307646,11.648344287307646,0.2143863937773205,0.2143863937773205,0.21531920797471935,371.6090000000002,330.28100000000006,371.318814932,152,0,0.21950566287094833,-0.3560962528632672,0.3560962528632672,0.21950566287094833,0.8148148148148148,1.3703703703703705,1.9259259259259258,16.148809170956532,10.162153624910674,2.1983780189560966,-2.0265283442724464,2.311274241344249,-2.237192600413969,5.752545792819441,-0.12068524071980213,3.4840637360430415,1.84875236961957,468.71554025412786,19.418156505669845,17.503895649782162,17.503895649782162,13.32569850269549,11.192402236040852,11.192402236040852,7.562739143395644,7.562739143395644,4.803815096366114,4.803815096366114,2.8520407468643922,2.8520407468643922,-1.5699999999999998,1687513.2386799192,23.469323633503738,17.824461944625828,17.594935854517008,167.4450027747337,5.316788604006331,0.0,0.0,5.907179729351506,0.0,0.0,4.794537184071822,0.0,0.0,0.0,81.21518454606571,57.28447902956948,12.965578028838586,0.0,4.794537184071822,5.907179729351506,0.0,5.316788604006331,5.917906046161393,90.39441829772878,6.544756405912575,48.60816085467105,0.0,0.0,5.316788604006331,0.0,0.0,0.0,12.45193613526408,4.794537184071822,5.917906046161393,90.39441829772878,48.60816085467105,0.0,0.0,0.0,29.1,0.0,4.794537184071822,0.0,5.907179729351506,6.4208216229260096,44.566770566704015,44.94575136048208,0.0,0.0,60.848686658368,0.0,0.0,0.0,11.648344287307646,3.023786182518391,0.0,1.1115497899557933,0.0,32.603387454753076,3.112932285465099,0.0,0.64,27,1,2,1,0,1,0,0,0,1,1,2,17,1,0,1,1,7.048400000000007,118.75470000000008,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,8,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1CC1 -2012,11.76344324766944,11.76344324766944,0.011883532405822184,-0.35842828798185944,0.5155096425171332,288.73800000000006,275.634,288.077788716,102,0,0.3231784468799431,-0.38368211635140387,0.38368211635140387,0.3231784468799431,0.95,1.4,1.85,35.495691345201294,10.168715781321321,2.029833828096728,-2.0787729513002304,2.141411755057656,-2.191066529139315,6.302015907701898,0.2618693090675424,2.4172639619640117,1.9697227612070083,622.6270925467023,14.535169427003233,10.482365186179724,11.23829413219818,9.541713895658194,5.824515926423195,6.202480399432423,4.077042573847176,4.513478354319161,2.555863291097429,2.807839606436914,1.5597802228769466,1.6857683805466892,-2.5299999999999994,31637.150734184987,13.891409452809675,6.0759800139012015,3.7296416340301777,120.80813594477326,16.367244685174846,5.835619785757269,0.0,0.0,0.0,6.031114512338072,5.409283605791522,4.794537184071822,0.0,0.0,11.600939890232516,48.53093654769288,21.960857354805448,0.0,4.794537184071822,34.84244673769498,5.409283605791522,0.0,5.733667477162185,0.0,10.633577208012662,59.1170213531312,0.0,0.0,16.367244685174846,16.169309733438947,0.0,11.600939890232516,11.866734298095341,0.0,5.409283605791522,5.563451491696996,48.53093654769288,5.022633313741326,0.0,0.0,91.0,0.0,4.794537184071822,0.0,11.866734298095341,21.960857354805448,0.0,0.0,48.53093654769288,0.0,10.633577208012662,22.743890973186225,0.0,5.762465291526842,11.76344324766944,13.24391819327807,7.215571078028181,-0.011883532405822184,13.137596833014403,0.0,0.0,0.0,0.0,20,5,5,0,0,0,2,0,2,2,4,6,3,0,0,0,2,3.2680700000000007,81.5515,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,2,1,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl -2013,12.067962962962962,12.067962962962962,0.09717592592592639,0.09717592592592639,0.5494642545068136,195.221,186.14899999999997,195.068413908,72,0,0.19670204968849045,-0.3543178962422378,0.3543178962422378,0.19670204968849045,0.7333333333333333,1.2,1.7333333333333334,16.13209325567456,10.114703213193934,2.020415720619598,-2.005746108279353,2.1279261423837528,-2.027664869369276,5.91633936688225,1.4797192117623028,2.295877005534272,2.662766691349585,640.2898406010062,10.250712376627058,8.02705044398087,8.02705044398087,7.360173345306138,4.858824683611184,4.858824683611184,3.5452917091973517,3.5452917091973517,2.6127192070186567,2.6127192070186567,1.8704122758241672,1.8704122758241672,-2.09,4959.094331954027,8.237481994583195,2.953088807142451,1.1486969344700964,86.17590226395765,4.9839785209472085,0.0,5.428790391900541,0.0,0.0,0.0,4.794537184071822,0.0,0.0,0.0,24.26546827384644,24.26546827384644,21.805849864162113,0.0,0.0,21.805849864162113,0.0,4.9839785209472085,0.0,0.0,0.0,58.754264123665244,0.0,0.0,5.428790391900541,0.0,0.0,0.0,4.9839785209472085,0.0,0.0,0.0,53.3254737317647,0.0,21.805849864162113,0.0,32.86,0.0,4.794537184071822,0.0,5.428790391900541,0.0,21.805849864162113,0.0,0.0,48.53093654769288,4.9839785209472085,0.0,0.0,0.0,15.31800925925926,1.4929629629629633,1.8771759259259266,0.0,15.145185185185186,0.0,0.0,0.0,0.0,15,1,2,0,0,0,2,1,3,1,1,2,0,0,0,0,3,2.6813000000000002,62.07470000000002,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2 -2014,5.828705435878055,5.828705435878055,0.7744009826152686,0.7744009826152686,0.3483395143098433,224.28699999999998,210.17499999999995,224.11822386808998,84,0,0.21433941204267085,-0.3985273184624382,0.3985273184624382,0.21433941204267085,0.7647058823529411,1.2352941176470589,1.7058823529411764,14.926069572451212,10.096206567829887,2.1115949400976763,-2.0308067587895393,2.2073675393128185,-2.296674559291575,5.904548810434509,-0.6171888769695882,2.3153309440876466,2.5297215862635376,672.1916027576739,11.991199352633217,9.643366018206592,9.643366018206592,8.147867045540842,5.525195472804339,5.525195472804339,4.339860787548746,4.339860787548746,3.142698936317558,3.142698936317558,2.2437529106781966,2.2437529106781966,-2.29,9983.707030905933,9.90226814590861,3.350614029474251,1.4742513853272585,99.26907515893126,11.46733495432437,7.04767198267719,0.0,11.033401435232523,0.0,0.0,0.0,0.0,4.567099647791355,0.0,0.0,30.33183534230805,34.279955115219934,0.0,4.567099647791355,33.18062241352924,0.0,0.0,7.04767198267719,0.0,11.46733495432437,42.46456947923127,0.0,0.0,16.034434602115724,11.374772549367124,0.0,0.0,0.0,7.04767198267719,0.0,0.0,42.46456947923127,0.0,21.805849864162113,0.0,55.92,0.0,0.0,0.0,0.0,0.0,22.40817398459965,10.772448428929591,0.0,43.44587439344685,10.633466716252965,11.46733495432437,2.1224074074074073,0.0,0.0,2.3592063492063495,15.43417579994961,0.0,14.052914147140337,0.0,0.0,2.031296296296296,0.07142857142857142,17,4,3,0,0,0,2,1,3,2,2,3,0,0,0,0,3,1.9818999999999993,71.45480000000002,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N 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