path: root/cv/data/csv/FHM_topological.csv

SMILES,C2SP1,Zagreb,C2SP2,C3SP2,VP-0,C2SP3,khs.ssCH2,VCH-6,MDEO-11,khs.sCH3,MDEN-33,MDEC-11,VCH-7,MDEO-12,VP-1,MDEC-12,MDEC-33,ATSm1,VP-2,MDEC-13,ATSm2,VP-3,ATSm3,SP-0,TopoPSA,VP-4,ATSm4,PetitjeanNumber,SP-1,VP-5,khs.dsCH,khs.aaN,ATSm5,ECCEN,SP-2,VP-6,VPC-4,SP-3,VP-7,khs.sssCH,khs.sssN,VC-3,VPC-5,SP-4,ATSc1,Kier1,khs.sOH,VPC-6,SP-5,khs.aaCH,topoShape,C1SP2,ATSc2,Kier2,khs.dO,VC-4,SP-6,fragC,C1SP3,ATSc3,Kier3,geomShape,ATSp1,VC-5,MDEC-22,ATSc4,ATSp2,SP-7,khs.sNH2,WPOL,ATSp3,ATSc5,MDEC-23,SCH-6,ATSp4,WPATH,khs.sCl,SC-3,khs.dssC,SCH-7,ATSp5,SPC-4,SC-5,khs.ssO,SPC-5,khs.aasC,SPC-6,khs.dCH2
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,62.0,4.0,2.0,8.96410179138184,0.0,0.0,0.0240562614053488,0.0,4.0,0.0,1.44224953651428,0.0416666679084301,0.0,4.91944360733032,3.06523776054382,5.67623996734619,13.3599882125854,4.15954303741455,7.67703914642334,13.1661853790283,2.4175922870636,18.3323707580566,10.0080718994141,26.0200004577637,1.60858237743378,19.6647415161133,0.5,6.03658103942871,0.859116733074188,0.0,0.0,16.8309268951416,119.0,5.60576343536377,0.473373651504517,1.39779186248779,4.13821697235107,0.191298648715019,2.0,0.0,0.816185712814331,1.62147402763367,3.31346035003662,0.015455124899745,11.0769233703613,,1.6768753528595,1.93341875076294,3.0,1.0,0.0,-0.00742755923420191,4.48148155212402,,0.0,1.08348917961121,868.010009765625,4.0,0.00429212581366301,2.47933888435364,0.574114501476288,847.81689453125,0.214779183268547,2.38110160827637,-0.00341051910072565,948.015991210938,0.54997193813324,1.0,19.0,1260.35021972656,-0.00165036402177066,6.5518536567688,0.0680413842201233,1231.07763671875,234.0,,1.13128232955933,0.0,0.146608799695969,890.813903808594,2.51677393913269,0.429300367832184,,3.77983808517456,3.0,4.35032272338867,0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,50.0,8.0,2.0,5.61880207061768,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0641500279307365,0.0,3.40470051765442,0.0,1.0,10.0,2.34715056419373,0.0,11.0,1.65868926048279,14.0,6.81155490875244,0.0,1.13290584087372,12.0,0.400000005960464,4.96632671356201,0.756600141525269,0.0,0.0,6.0,90.0,4.08907318115234,0.303561210632324,0.38490018248558,3.46632647514343,0.153877794742584,0.0,0.0,0.16666667163372,0.5,2.85758924484253,0.0,6.69421482086182,0.0,0.513200223445892,2.31649661064148,8.0,0.666666686534882,0.0,0.0,2.93877553939819,0.0,0.0,1.14011943340302,271.0,0.0,0.0,1.38271605968475,0.846294403076172,575.871765136719,0.0277777779847383,11.6786317825317,0.0,650.17529296875,0.70412415266037,0.0,12.0,835.183166503906,0.0,8.59655952453613,0.16666667163372,681.418579101562,109.0,0.0,0.333333343267441,0.0,0.235702261328697,303.666290283203,0.942809045314789,0.0833333358168602,0.0,1.5,0.0,1.88561809062958,0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,106.0,10.0,2.0,13.7354831695557,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0907718539237976,0.0,7.45107460021973,0.0,1.53261888027191,59.3382377624512,7.37605953216553,0.0,31.0907783508301,4.25868463516235,69.7966995239258,14.9662551879883,20.2299995422363,2.78280520439148,64.6417007446289,0.5,9.24803733825684,1.83735752105713,0.0,0.0,60.6526908874512,301.0,9.4462833404541,1.0295535326004,3.2610764503479,7.34388542175293,0.785712778568268,0.0,0.0,2.46805334091187,4.27517080307007,5.27759647369385,0.276212781667709,16.3718814849854,1.0,5.03488159179688,4.07032012939453,8.0,1.0,0.0,-0.0928479954600334,6.01171875,,0.392416596412659,2.62091851234436,520.059997558594,1.0,-0.105688974261284,3.27662110328674,0.652080416679382,1788.92126464844,0.788515388965607,8.69190216064453,0.0800458118319511,2118.89111328125,1.85684418678284,0.0,35.0,3077.27563476562,0.043412908911705,12.3619976043701,0.16666667163372,3252.53540039062,744.0,,2.65470051765442,0.0,0.25,2800.99780273438,5.67183017730713,1.51036298274994,,8.12655830383301,4.0,11.0436019897461,0
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,30.0,0.0,0.0,7.91370868682861,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.09583711624146,2.07099652290344,0.0,52.2580909729004,3.24974751472473,0.0,13.6526756286621,2.04791855812073,12.6526756286621,6.94974756240845,0.0,1.27132034301758,11.6526756286621,0.5,4.41421365737915,0.773959219455719,0.0,0.0,10.6526756286621,96.0,2.76776695251465,0.458883464336395,0.0,1.70710682868958,0.261979609727859,0.0,0.0,0.0,0.0,1.03033006191254,0.0292395427823067,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.011964843608439,8.0,0.0,0.0,0.338388353586197,553.010009765625,2.0,-0.0024591232649982,8.0,0.747771799564362,458.41357421875,0.0,9.33325862884521,-0.000189749858691357,421.990631103516,0.176776692271233,0.0,6.0,366.785461425781,-5.97926509726676e-06,0.0,0.0,310.006652832031,120.0,0.0,0.0,0.0,0.0,252.537536621094,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,56.0,5.0,1.0,5.92857313156128,0.0,0.0,0.0240562614053488,1.31556057929993,0.0,0.0,0.0,0.0354054644703865,0.0,3.07477331161499,0.0,1.65096366405487,15.4578638076782,2.118079662323,0.0,13.9373016357422,1.33477747440338,18.7672996520996,9.13782787322998,71.4400024414062,0.802576720714569,19.1552925109863,0.5,5.64706563949585,0.437486439943314,1.0,,17.0405712127686,108.0,4.99442386627197,0.160906478762627,0.446027129888535,3.68409848213196,0.0395117923617363,0.0,,0.259686440229416,0.499379187822342,2.86921977996826,0.254011958837509,10.0833330154419,,0.447219699621201,2.07458186149597,3.0,1.0,1.0,-0.0572173036634922,4.296875,,0.0,1.12707018852234,157.050003051758,0.0,0.0199058409780264,2.49307489395142,0.593384027481079,481.136322021484,0.0322748608887196,2.62074136734009,-0.0163180157542229,542.975708007812,0.349179059267044,0.0,16.0,703.291687011719,-0.195209011435509,7.48569059371948,0.0680413842201233,630.570190429688,191.0,,0.924757897853851,0.0,0.155437618494034,384.719879150391,1.83675169944763,0.20412415266037,,2.6833279132843,3.0,3.34901905059814,0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,88.0,5.0,1.0,9.29096126556396,1.0,1.0,0.0445750132203102,0.75,1.0,0.0,0.0,0.0474097840487957,0.0,5.26710891723633,1.63976919651031,2.67269611358643,20.0433826446533,3.77830338478088,1.17348229885101,19.6610164642334,2.96345019340515,29.570405960083,12.4662551879883,82.25,1.9982715845108,35.3180313110352,0.5,8.10822582244873,1.08343553543091,0.0,,35.7520942687988,210.0,7.17953109741211,0.519090533256531,1.46950852870941,6.324462890625,0.242734625935555,0.0,,0.551823198795319,2.1247763633728,5.65824890136719,0.415953427553177,13.4320983886719,,1.86323297023773,3.53914260864258,5.0,1.0,2.0,-0.294875830411911,5.32544374465942,,0.0441941730678082,2.31121063232422,628.049987792969,1.0,0.26962611079216,2.29072308540344,0.65050858259201,1080.85302734375,0.175469577312469,6.94562911987305,-0.326041221618652,1282.33203125,1.17533838748932,0.0,31.0,1854.34838867188,0.146636709570885,7.5181999206543,0.150174587965012,2014.71813964844,458.0,,1.29103946685791,3.0,0.25716707110405,1560.09875488281,3.75820827484131,0.635379731655121,,7.24003458023071,1.0,8.61607551574707,0
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,44.0,6.0,1.0,5.74817848205566,1.0,1.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320644564926624,0.0,3.22100710868835,1.84057867527008,1.0,10.7744693756104,2.12151169776917,0.577350258827209,10.3320922851562,1.35586738586426,12.6641836166382,7.39734125137329,20.2299995422363,0.838941693305969,11.9962759017944,0.5,4.8425350189209,0.481691300868988,1.0,,7.66418409347534,90.0,3.81049561500549,0.1582852602005,0.342599391937256,2.94858479499817,0.0613909624516964,0.0,,0.166611790657043,0.38172909617424,2.19270539283752,0.0568943209946156,8.10000038146973,,0.344208955764771,1.5618349313736,4.0,1.0,1.0,-0.0203997883945704,4.0,,0.0,0.601007580757141,310.010009765625,0.0,-4.73992258775979e-05,2.28571438789368,0.753799796104431,500.467834472656,0.0263523142784834,6.63197565078735,-0.0117712048813701,534.588684082031,0.27335324883461,0.0,11.0,637.192199707031,0.00307098194025457,6.4474196434021,0.0833333358168602,541.065551757812,121.0,,0.402368932962418,0.0,0.142258897423744,300.1474609375,1.02022004127502,0.117851130664349,,1.35947573184967,2.0,1.58925569057465,1
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,54.0,5.0,1.0,6.78021812438965,0.0,1.0,0.0240562614053488,0.16666667163372,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.68592405319214,1.34123075008392,1.65096366405487,14.3234071731567,2.27802586555481,0.766309440135956,13.3283681869507,1.41978800296783,16.9925518035889,8.97469139099121,46.5299987792969,0.875136196613312,17.7670211791992,0.428571432828903,5.77438688278198,0.547721326351166,1.0,,12.9925518035889,126.0,4.61336469650269,0.222697079181671,0.375342160463333,3.70789361000061,0.0763129368424416,0.0,,0.219700336456299,0.423247992992401,2.6565580368042,0.343913793563843,10.0833330154419,,0.444397449493408,2.108154296875,3.0,0.75,1.0,-0.139459997415543,4.88888883590698,,0.0,1.16717576980591,352.029998779297,2.0,-0.0706979557871819,2.77777767181396,0.797283291816711,538.579895019531,0.0152145158499479,3.68599390983582,0.0953141078352928,590.96435546875,0.484883576631546,0.0,15.0,740.329162597656,-0.104221865534782,7.9441785812378,0.0680413842201233,674.451782226562,202.0,,0.606493055820465,0.0,0.164266422390938,434.857788085938,1.46490681171417,0.117851130664349,,1.89699304103851,3.0,2.52574181556702,0
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,30.0,0.0,0.0,4.56009769439697,6.0,5.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,3.0746955871582,0.0,0.0,7.77446889877319,2.29183387756348,0.0,7.33209180831909,1.57469546794891,8.66418361663818,5.11288404464722,20.2299995422363,1.0810387134552,5.66418409347534,0.25,3.3938467502594,0.741471886634827,0.0,0.0,1.33209192752838,45.0,2.74318218231201,0.0912870913743973,0.182574182748795,1.89384686946869,0.0,1.0,0.0,0.129099443554878,0.193649172782898,1.30671286582947,0.0754449218511581,5.14285707473755,1.0,0.182574182748795,0.901047587394714,0.0,0.333333343267441,0.0,-0.023737970739603,2.34375,0.0,0.0,0.20412415266037,319.010009765625,0.0,-0.0129378978163004,1.5,0.478681206703186,296.036651611328,0.0,6.08364343643188,-0.00100534723605961,306.966735839844,0.0,0.0,5.0,337.466003417969,-4.12444060202688e-05,3.04182171821594,0.102062076330185,199.294494628906,42.0,0.0,0.288675129413605,0.0,0.102062076330185,30.8566970825195,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,40.0,5.0,1.0,5.42889308929443,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.91269135475159,0.0,0.333333343267441,17.4872226715088,2.10583806037903,0.0,11.2838296890259,1.25806415081024,15.2355670928955,6.69023466110229,17.0699996948242,0.66733592748642,13.5676584243774,0.5,4.3256983757019,0.479723811149597,1.0,,6.61592149734497,77.0,3.53414583206177,0.162293091416359,0.368612706661224,2.7127788066864,0.0130945695564151,0.0,,0.285207271575928,0.305094510316849,1.73736357688904,0.162755757570267,7.11111116409302,,0.338806807994843,1.37377345561981,4.0,1.0,1.0,-0.0641821697354317,3.23966932296753,,0.0,0.686886727809906,124.019996643066,0.0,-0.011807625181973,2.0,0.699293315410614,442.905914306641,0.0,4.88359355926514,0.00860602036118507,476.026092529297,0.117851130664349,0.0,9.0,565.161804199219,0.00501632550731301,6.59753942489624,0.0833333358168602,414.021270751953,90.0,,0.492799282073975,0.0,0.142258897423744,154.834548950195,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,66.0,12.0,0.0,8.89349842071533,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.067998893558979,0.0,6.00496053695679,0.0,0.333333343267441,26.2555065155029,4.5022759437561,0.0,24.4673233032227,3.4992253780365,28.0187110900879,9.63998222351074,50.5999984741211,2.48962092399597,28.3582820892334,0.444444447755814,6.94948959350586,1.80199110507965,0.0,0.0,20.0187110900879,212.0,5.58542203903198,1.03439390659332,0.782525181770325,4.43265295028687,0.643533170223236,0.0,0.0,0.35333263874054,0.973070681095123,3.42303419113159,0.00778403365984559,10.5155553817749,,0.954155564308167,2.70790815353394,10.0,0.800000011920929,0.0,-7.53078056732193e-05,5.77777767181396,,0.0,1.28445708751678,443.019989013672,0.0,-0.0047908453270793,3.59183669090271,0.44621479511261,1181.72241210938,0.0,12.7378730773926,-0.000177898575202562,1296.48864746094,0.870790839195251,0.0,15.0,1554.90222167969,0.000870581716299057,7.16293048858643,0.20412415266037,1333.18139648438,343.0,,0.40824830532074,0.0,0.144337564706802,926.999145507812,0.866025388240814,0.0,,1.18728744983673,2.0,1.33742988109589,0
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,30.0,2.0,1.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.26041460037231,1.51967132091522,0.0,7.35998821258545,1.53037548065186,1.0,7.33237028121948,0.809419989585876,8.33237075805664,5.11288404464722,12.8900003433228,0.448139190673828,5.33237028121948,0.25,3.3938467502594,0.235137492418289,0.0,1.0,1.0,45.0,2.74318218231201,0.0496903993189335,0.17076064646244,1.89384686946869,0.0,0.0,0.0,0.16666667163372,0.141621857881546,1.30671286582947,0.0790878608822823,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,2.0,-0.045289009809494,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,0.00784213375300169,1.5,0.692720949649811,285.550262451172,0.0,3.53277564048767,-0.00532555440440774,294.057678222656,0.0,0.0,5.0,326.683502197266,0.00322850118391216,2.55577230453491,0.102062076330185,195.449951171875,42.0,0.0,0.288675129413605,0.0,0.102062076330185,34.0589179992676,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,36.0,0.0,0.0,8.10499858856201,3.0,0.0,0.0453609228134155,0.0,1.0,0.0,0.0,0.0967953726649284,0.0,3.55177116394043,1.3731781244278,0.0,127.711402893066,2.96502661705017,0.5,10.4502935409546,2.19974064826965,14.7263803482056,5.98312759399414,0.0,1.01717698574066,14.0213975906372,0.999000012874603,3.80453038215637,0.593535959720612,0.0,1.0,3.95173740386963,-1179869184.0,3.23902487754822,0.193590745329857,1.11529469490051,2.54033637046814,0.0514344498515129,0.0,0.0,0.502963483333588,0.811570227146149,1.50166130065918,0.130238905549049,9.0,0.0,0.743529796600342,1.02437734603882,4.0,999.0009765625,0.0,-0.101551689207554,3.92000007629395,0.0,0.0,0.333333343267441,184.029998779297,2.0,0.0528423488140106,2.38016533851624,,414.335418701172,0.154303357005119,3.96540641784668,-0.0143275251612067,405.963470458984,0.0833333358168602,0.0,8.0,484.187622070312,-0.0020825860556215,2.14913988113403,0.0833333358168602,342.791625976562,8000000000.0,1.0,0.471404522657394,0.0,0.16666667163372,74.2046737670898,1.13807117938995,0.16666667163372,0.0,1.04044008255005,1.0,1.13807117938995,0
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,42.0,6.0,0.0,5.65642690658569,0.0,2.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0130945695564151,0.333333343267441,3.2197105884552,0.0,0.0,11.5489377975464,1.88512098789215,0.0,10.9962759017944,1.10322093963623,12.3283681869507,7.23420429229736,29.4599990844727,0.680214941501617,10.4386529922485,0.428571432828903,4.93185186386108,0.414112567901611,0.0,,6.66418409347534,107.0,3.64626431465149,0.127976894378662,0.126679942011833,2.69067072868347,0.0587671883404255,0.0,,0.0680413842201233,0.157617628574371,1.96861410140991,0.245297655463219,8.10000038146973,,0.138951525092125,1.51341998577118,5.0,0.75,0.0,-0.0937759652733803,4.76033067703247,,0.0,0.637136876583099,310.019989013672,2.0,-0.108415715396404,3.11111116409302,0.831319272518158,410.590240478516,0.0,8.36400413513184,0.0994012281298637,430.084625244141,0.348461717367172,0.0,9.0,482.756378173828,-0.00924781616777182,3.79983568191528,0.102062076330185,381.728149414062,133.0,,0.20412415266037,0.0,0.0721687823534012,228.256210327148,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,0
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,104.0,0.0,0.0,17.1354961395264,6.0,15.0,0.0,0.0,3.0,0.0,0.1875,0.0,1.89736664295197,10.3153896331787,5.92270755767822,0.0,37.0716972351074,6.26254415512085,0.0,37.7298355102539,3.73256421089172,39.3721618652344,19.3492431640625,82.2600021362305,2.06110692024231,38.0450286865234,0.5,12.6819801330566,1.20912551879883,0.0,0.0,39.2871360778809,593.0,9.3639612197876,0.714866280555725,0.290619105100632,6.40165042877197,0.387459248304367,0.0,0.0,0.182665541768074,0.3820461332798,4.37132024765015,1.10208320617676,26.0,0.0,0.305605411529541,2.98115539550781,0.0,1.0,0.0,-0.837706208229065,19.7530860900879,1.0,0.0186432246118784,2.03033018112183,3446.080078125,12.0,0.350542187690735,18.1728401184082,0.785784542560577,924.474060058594,0.0,17.7129859924316,0.190811038017273,914.166259765625,1.38074266910553,0.0,27.0,939.019348144531,-0.865942060947418,0.0,0.0,936.070983886719,2221.0,0.0,0.926776707172394,0.0,0.0,933.927307128906,1.43566012382507,0.0,6.0,2.03033018112183,0.0,1.88832521438599,0
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,54.0,5.0,1.0,7.03414583206177,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.16666667163372,0.0335307456552982,0.40824830532074,3.48715615272522,2.05947661399841,1.65096366405487,14.3234071731567,2.22573184967041,1.91031968593597,13.6604595184326,1.56761157512665,16.6604595184326,8.97469139099121,35.5299987792969,0.91580218076706,18.3246440887451,0.428571432828903,5.81239175796509,0.543842554092407,1.0,,14.8773059844971,122.0,4.4239821434021,0.241511642932892,0.462041944265366,3.87456035614014,0.0851461440324783,0.0,,0.210300281643867,0.520306885242462,2.83218264579773,0.443446218967438,10.0833330154419,,0.471386075019836,2.06467866897583,3.0,0.75,1.0,-0.215441599488258,4.88888883590698,,0.0,1.19622039794922,352.029998779297,0.0,-0.00253133801743388,2.49307489395142,0.689739942550659,544.865600585938,0.0196418557316065,2.7494592666626,-0.116136096417904,602.513793945312,0.570295572280884,0.0,16.0,766.81103515625,0.253804117441177,7.30836629867554,0.0680413842201233,719.283264160156,198.0,,0.537457466125488,0.0,0.144337564706802,447.932495117188,1.4851268529892,0.0833333358168602,,2.15966129302979,3.0,2.48246502876282,0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,38.0,0.0,0.0,7.80336046218872,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65168023109436,0.0,0.0,54.2765197753906,5.55798292160034,0.0,18.7104244232178,2.89285707473755,69.986946105957,7.0,0.0,0.0,78.4147796630859,0.333333343267441,3.25,0.0,0.0,0.0,0.0,34.0,4.5,0.0,6.56038331985474,2.25,0.0,0.0,0.0,3.38643431663513,2.47959184646606,0.0,0.292480915784836,8.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.109680347144604,1.75,0.0,0.728931486606598,0.0,7.05999994277954,2.0,-0.146240457892418,2.22222232818604,0.592920899391174,708.911071777344,3.7193877696991,0.0,0.109680347144604,771.783020019531,0.0,0.0,9.0,998.993408203125,0.0,0.0,0.0,581.665893554688,58.0,6.0,2.5,0.0,0.0,0.0,4.5,2.25,0.0,1.5,0.0,0.0,0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,48.0,0.0,0.0,5.53642177581787,1.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,2.57668209075928,0.0,0.0,16.7826461791992,2.48267984390259,0.666666686534882,11.6592321395874,1.08977091312408,22.4910755157471,8.57735061645508,20.2299995422363,0.267012894153595,27.04514503479,0.5,4.19337558746338,0.0,0.0,0.0,10.5413064956665,55.0,5.12638854980469,0.0,1.15130972862244,3.37638831138611,0.0,1.0,0.0,0.924515426158905,0.674115240573883,0.866025388240814,0.504469215869904,10.0,1.0,0.282251864671707,0.0,0.0,1.0,0.0,-0.111231498420238,2.55999994277954,0.0,0.132423058152199,0.0,199.050003051758,3.0,-0.275249153375626,1.99111115932465,0.538465738296509,254.938232421875,0.295835375785828,0.0,0.0797630771994591,276.4599609375,0.0,0.0,15.0,383.960540771484,0.0544829741120338,0.0,0.0,298.736053466797,108.0,0.0,2.36602544784546,0.0,0.0,101.58854675293,5.4254264831543,2.19337558746338,0.0,4.39711427688599,0.0,3.31976413726807,0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,84.0,3.0,3.0,11.6019144058228,0.0,0.0,0.020833333954215,0.0,7.0,0.0,5.04674816131592,0.050983615219593,0.0,5.8783073425293,3.97268962860107,3.53277564048767,16.7744693756104,6.70864915847778,9.26410293579102,16.3320922851562,2.8702826499939,26.6641845703125,12.723614692688,20.2299995422363,1.92223536968231,26.3283672332764,0.333333343267441,7.03171062469482,1.46375644207001,0.0,0.0,27.3246440887451,154.0,8.38072967529297,0.662971496582031,2.54504346847534,4.80670404434204,0.305070132017136,0.0,0.0,2.86690592765808,3.04190325737,3.95738744735718,0.0542099289596081,14.0625,1.0,4.01235008239746,3.03390645980835,2.0,0.5,0.0,-0.022729180753231,4.34911251068115,0.0,0.5,1.39334714412689,1360.01000976562,7.0,0.00218277052044868,3.25,0.824921488761902,1162.05151367188,0.465287566184998,0.5,-0.00586500903591514,1343.06982421875,0.768928706645966,0.0,25.0,1959.61437988281,0.00385320861823857,5.11154460906982,0.0555555559694767,1870.52038574219,392.0,,3.44887828826904,0.0,0.16666667163372,1646.66882324219,4.23766851425171,0.843189537525177,0.0,6.63111352920532,4.0,9.6698064804077,0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,36.0,6.0,0.0,4.20382833480835,0.0,0.0,0.0277777779847383,0.333333343267441,0.0,0.0,0.0,0.0248451996594667,0.0,2.27456378936768,0.0,1.0,9.54893779754639,1.48871433734894,0.0,8.66418361663818,0.881731867790222,11.3283681869507,5.98312759399414,40.4599990844727,0.464163094758987,10.1028366088867,0.25,3.80453038215637,0.259390205144882,0.0,,2.66418385505676,54.0,3.23902487754822,0.0496903993189335,0.206806227564812,2.54033637046814,0.00555555569007993,0.0,,0.129099443554878,0.16243277490139,1.50166130065918,0.121545106172562,6.125,,0.137870818376541,1.02437734603882,4.0,0.333333343267441,0.0,-0.0249763056635857,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.0598856881260872,1.48760330677032,0.462202519178391,310.432037353516,0.0166666675359011,3.96540641784668,0.0249763056635857,331.359985351562,0.0833333358168602,,8.0,393.240386962891,-0.000886865018401295,4.29827976226807,0.0833333358168602,277.594329833984,60.0,,0.471404522657394,0.0,0.16666667163372,60.4979057312012,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,52.0,5.0,1.0,6.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0665826052427292,0.0,3.60151720046997,0.0,4.24264049530029,27.559965133667,2.75966572761536,0.0,15.4017524719238,1.8295065164566,23.8586921691895,8.43072128295898,44.0800018310547,1.30049479007721,27.7069778442383,0.400000005960464,5.1258978843689,0.474984616041183,0.0,0.0,35.3612976074219,83.0,4.70683860778809,0.240596994757652,0.84531706571579,3.40286374092102,0.0500636547803879,0.0,0.0,0.445728540420532,1.25614786148071,3.02167391777039,0.155389010906219,9.09090900421143,,1.02566778659821,1.35738360881805,3.0,0.666666686534882,1.0,-0.0541837848722935,3.59999990463257,,0.0,0.740749597549438,146.039993286133,0.0,0.0290083233267069,1.9753086566925,0.827045500278473,686.434875488281,0.095807135105133,2.38110160827637,-0.127295270562172,769.510070800781,0.235702261328697,0.0,15.0,1002.55749511719,0.0755996406078339,5.3686580657959,0.0680413842201233,902.379516601562,144.0,,0.915848970413208,1.0,0.175366476178169,525.154418945312,1.86414384841919,0.268245965242386,,3.48024153709412,3.0,3.38205671310425,0
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,138.0,10.0,2.0,13.16273021698,3.0,1.0,0.089576244354248,1.14471423625946,0.0,0.0,0.0,0.147198855876923,1.94196712970734,8.03370666503906,0.0,15.5104522705078,29.6468143463135,6.25621032714844,0.0,30.6567363739014,4.77203464508057,46.5340423583984,17.5516777038574,93.0599975585938,3.41888070106506,53.306022644043,0.5,12.0585508346558,2.45335483551025,0.0,0.0,48.4113464355469,512.0,11.124400138855,1.43301689624786,1.75835132598877,9.99233055114746,0.872915267944336,4.0,0.0,0.76551628112793,2.39826345443726,8.62665748596191,0.666153132915497,18.3673477172852,2.0,3.01021718978882,7.00285577774048,8.0,1.0,2.0,-0.294239223003387,7.55264711380005,2.0,0.0,5.02311611175537,1336.06005859375,0.0,0.161400079727173,3.45303201675415,0.94617259502411,1623.82202148438,0.174305200576782,7.91660976409912,-0.280518293380737,1957.96643066406,3.21812272071838,0.0,46.0,2842.82934570312,0.245600312948227,21.7918262481689,0.25738850235939,3028.8447265625,1424.0,0.0,1.73396909236908,2.0,0.587969958782196,2482.31469726562,4.78044605255127,0.642802536487579,2.0,8.13694477081299,4.0,12.0677890777588,0
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,98.0,5.0,1.0,11.6253547668457,2.0,1.0,0.363080412149429,0.5,2.0,0.0,0.5,0.332137167453766,0.666666686534882,6.3803915977478,1.99053585529327,1.77103018760681,35.7489128112793,6.54668951034546,2.00788974761963,24.2318420410156,3.6277871131897,45.6188163757324,13.5520420074463,46.5299987792969,1.9515814781189,31.4449653625488,0.5,8.22198104858398,1.29303812980652,0.0,0.0,28.8032245635986,292.0,8.92741012573242,0.654129087924957,2.33361291885376,6.22370290756226,0.438279777765274,1.0,0.0,2.25885272026062,2.13516902923584,3.81488442420959,0.428459763526917,14.4099721908569,1.0,2.20566248893738,3.0507926940918,4.0,1.0,1.0,-0.172083809971809,4.83555555343628,1.0,0.364507406949997,1.79766476154327,783.049987792969,2.0,-0.156778424978256,3.32179927825928,0.855293333530426,1129.82739257812,0.248154699802399,4.25141477584839,0.15294186770916,1334.72595214844,1.38413953781128,0.0,24.0,1690.16064453125,0.00575218442827463,8.66465663909912,0.534517824649811,1475.34790039062,660.0,2.0,2.87827062606812,1.0,0.611966192722321,1248.18127441406,4.65575790405273,0.873700141906738,1.0,4.4578537940979,2.0,5.38220500946045,0
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,56.0,5.0,0.0,5.89018821716309,0.0,0.0,0.0215165745466948,1.44224953651428,0.0,0.0,0.0,0.0215165745466948,0.0,3.04669237136841,0.0,2.94168281555176,15.4578638076782,2.01837277412415,0.0,13.660737991333,1.18732845783234,19.5420475006104,9.13782787322998,87.4899978637695,0.672928333282471,18.7084178924561,0.5,5.60906076431274,0.399838238954544,0.0,1.0,13.6567354202271,112.0,5.1747989654541,0.148555740714073,0.343054443597794,3.64094686508179,0.0573924332857132,0.0,0.0,0.220386534929276,0.319667249917984,2.47779703140259,0.504102468490601,10.0833330154419,2.0,0.30288428068161,1.94273996353149,3.0,1.0,2.0,-0.232951000332832,4.296875,2.0,0.0,1.09033453464508,157.050003051758,0.0,-0.17574118077755,2.77777767181396,0.831853210926056,478.036590576172,0.0235702265053988,2.38110160827637,0.276300132274628,531.720031738281,0.542035043239594,0.0,15.0,676.992797851562,0.0136987492442131,5.24148273468018,0.0833333358168602,593.524169921875,197.0,0.0,1.0,2.0,0.096225045621395,380.358093261719,2.03762817382812,0.333333343267441,0.0,2.01174688339233,2.0,2.56613421440125,0
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,64.0,10.0,2.0,7.14336585998535,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0423489958047867,0.0,4.21164083480835,0.0,2.38110160827637,13.7744693756104,2.88317441940308,0.0,14.3320922851562,1.9888436794281,18.6641845703125,9.09601211547852,20.2299995422363,1.3354606628418,17.9962768554688,0.428571432828903,6.37700986862183,0.861140131950378,0.0,,13.9962759017944,151.0,5.32368564605713,0.345625728368759,0.491756230592728,4.43315410614014,0.18893301486969,0.0,,0.220051839947701,0.650328814983368,3.60758376121521,0.0548681356012821,9.55102062225342,,0.685604989528656,2.79330086708069,9.0,0.75,0.0,-0.0177934914827347,4.48148155212402,,0.0,1.37313032150269,420.010009765625,0.0,-0.00858548190444708,2.26843094825745,0.726621627807617,761.106994628906,0.0426901616156101,12.4071960449219,-0.00100874260533601,861.534057617188,0.885919213294983,0.0,17.0,1113.91076660156,-4.63296273665037e-05,11.3998241424561,0.185395404696465,1015.08331298828,240.0,,0.538451671600342,0.0,0.190371423959732,706.953125,1.44017744064331,0.164266422390938,,2.34362530708313,3.0,3.05891346931458,0
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,72.0,0.0,0.0,12.4775476455688,0.0,6.0,0.0,0.0,5.0,0.0,1.35865521430969,0.0,0.0,6.82210254669189,6.7946605682373,0.25,21.4578647613525,3.90169477462769,2.3751335144043,20.1552925109863,2.33172631263733,23.5380439758301,13.8031187057495,40.1599998474121,1.63411009311676,23.5422325134277,0.5,8.67176342010498,0.88487446308136,0.0,0.0,27.649845123291,263.0,6.46332740783691,0.591871440410614,0.511507034301758,4.25909805297852,0.156339138746262,2.0,1.0,0.359689563512802,0.735803067684174,3.62736916542053,0.763079643249512,18.0,0.0,0.707739114761353,2.1256582736969,0.0,1.0,0.0,-0.528468549251556,12.055401802063,0.0,0.0,1.47831320762634,1810.05004882812,12.0,0.049226138740778,9.60000038146973,0.952231466770172,808.315673828125,0.0,3.32123494148254,0.381618171930313,833.894470214844,0.464615613222122,0.0,20.0,956.205322265625,-0.370739459991455,4.36449432373047,0.0,994.242980957031,707.0,0.0,0.696923434734344,0.0,0.0,1034.62365722656,1.14638590812683,0.0,4.0,2.08480620384216,0.0,2.17900776863098,0
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,50.0,4.0,2.0,6.87234973907471,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0320750139653683,0.0,3.78912019729614,2.58640933036804,1.31037068367004,11.7744693756104,2.93921828269958,2.78495335578918,11.3320922851562,1.73921644687653,14.3320922851562,8.26758480072021,17.0699996948242,0.959478914737701,13.6641836166382,0.428571432828903,5.23638200759888,0.565067112445831,1.0,0.0,8.66418361663818,113.0,4.43307065963745,0.331733167171478,0.787289381027222,3.41157078742981,0.122605517506599,1.0,0.0,0.481125235557556,0.635294377803802,2.26314687728882,0.13846130669117,9.09090900421143,,0.533577799797058,1.55943465232849,4.0,0.75,1.0,-0.0564054474234581,4.13265323638916,,0.0,1.06115663051605,419.010009765625,2.0,-0.0115168718621135,2.5,0.81294333934784,576.357177734375,0.096225045621395,4.88359355926514,-0.00465531554073095,627.252624511719,0.582466721534729,0.0,13.0,778.275756835938,-0.00187033414840698,8.04132747650146,0.0833333358168602,660.813903808594,162.0,,0.70412415266037,0.0,0.107038088142872,365.826873779297,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,30.0,0.0,0.0,5.84740591049194,1.0,1.0,0.0,0.0,3.0,0.0,0.908560276031494,0.0,0.0,3.17242455482483,2.62074136734009,1.0,8.77446937561035,2.3807315826416,3.53277564048767,7.33209180831909,1.75616919994354,8.33209228515625,6.56891393661499,17.0699996948242,0.505908012390137,8.66418361663818,0.400000005960464,3.71874403953552,0.0555555559694767,1.0,0.0,4.66418409347534,52.0,2.77106428146362,0.0,1.01458752155304,2.25930571556091,0.0,2.0,0.0,0.428152352571487,0.697546303272247,0.804737865924835,0.130903840065002,8.0,0.0,0.302749425172806,0.16666667163372,0.0,0.666666686534882,1.0,-0.0452871806919575,3.9375,1.0,0.0,0.0,385.010009765625,3.0,-0.0154798505827785,2.8125,0.659735381603241,337.836486816406,0.136082768440247,0.333333343267441,-0.00441589532420039,335.172180175781,0.0,0.0,8.0,361.222198486328,-0.000265082897385582,2.82842707633972,0.0,289.51123046875,68.0,0.0,0.471404522657394,0.0,0.0,115.820037841797,1.27614235877991,0.16666667163372,0.0,1.13807117938995,0.0,0.666666686534882,0
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,82.0,6.0,0.0,12.0618238449097,6.0,7.0,0.0277777779847383,0.0,2.0,0.0,0.0769230797886848,0.0237628296017647,0.200000002980232,7.1980767250061,3.61924481391907,1.65096366405487,20.9089260101318,4.74297046661377,1.23798990249634,20.3286457061768,2.90296697616577,24.3803901672363,13.9244394302368,41.8199996948242,1.91042149066925,23.214204788208,0.461538463830948,9.23638248443604,1.21117663383484,0.0,,21.9928302764893,386.0,7.34416103363037,0.646665751934052,0.319223135709763,5.01911878585815,0.370756596326828,0.0,,0.22347529232502,0.432943671941757,3.94392991065979,0.278708189725876,17.0526313781738,,0.463865697383881,3.0041675567627,4.0,0.857142865657806,1.0,-0.146171599626541,10.7479343414307,,0.0,1.78693354129791,1594.03002929688,3.0,-0.0354526564478874,8.0,0.752377510070801,984.041931152344,0.0152145158499479,14.6996955871582,0.0979612991213799,1040.23107910156,1.151740193367,0.0,21.0,1213.06457519531,-0.0950894504785538,7.8262038230896,0.0833333358168602,1165.58325195312,894.0,,0.741581618785858,1.0,0.117851130664349,1035.12072753906,1.15688526630402,0.0833333358168602,,1.85069835186005,2.0,2.47696924209595,0
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,14.0,0.0,0.0,5.08528137207031,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.09583687782288,1.65096366405487,0.0,48.2580909729004,1.83553385734558,0.0,9.6526756286621,1.04791843891144,8.65267562866211,4.12132024765015,0.0,0.694365084171295,7.65267562866211,0.5,2.41421365737915,0.0,0.0,0.0,6.65267562866211,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0292395427823067,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0119648426771164,4.0,0.0,0.0,0.0,149.009994506836,2.0,-0.00245911232195795,4.0,0.818113803863525,225.033569335938,0.0,2.38110160827637,-0.000189699014299549,189.21467590332,0.0,0.0,2.0,135.48616027832,-6.11731093158596e-06,0.0,0.0,82.0307235717773,20.0,0.0,0.0,0.0,0.0,32.4839515686035,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,40.0,1.0,0.0,7.13648748397827,4.0,5.0,0.0,0.0,1.0,0.0,0.111111111938953,0.0,0.5,4.10095357894897,3.24871182441711,0.0,12.5489377975464,2.4322817325592,0.534522473812103,10.9962759017944,1.40887856483459,11.7707452774048,8.52709770202637,26.2999992370605,0.760525345802307,10.3283681869507,0.444444447755814,5.30806064605713,0.412772625684738,1.0,0.0,7.66418409347534,137.0,3.71630859375,0.188012078404427,0.0680413842201233,2.49740028381348,0.0924824476242065,0.0,0.0,0.0481125228106976,0.0481125228106976,1.30047678947449,0.272670775651932,11.0,0.0,0.0340206921100616,0.794575989246368,0.0,0.800000011920929,2.0,-0.184270486235619,8.10000038146973,1.0,0.0,0.473461717367172,566.02001953125,2.0,0.0762014463543892,7.90123462677002,0.790048122406006,421.639038085938,0.0,6.10058832168579,-0.0233154874294996,403.521545410156,0.267537385225296,0.0,9.0,388.178955078125,-0.00465518468990922,2.00414514541626,0.0,340.226745605469,206.0,0.0,0.288675129413605,1.0,0.0,274.882537841797,0.492799282073975,0.0,1.0,0.348461717367172,0.0,0.246399641036987,1
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,62.0,0.0,0.0,8.56047821044922,4.0,4.0,0.0721687823534012,0.0,3.0,0.0,0.721124768257141,0.149919837713242,0.0,4.88962888717651,3.88832259178162,0.0,12.7199764251709,5.24967098236084,1.19055080413818,12.3323707580566,3.18002581596375,19.9971122741699,9.40577697753906,52.0400009155273,2.02128219604492,15.664740562439,0.5,5.31227827072144,1.45672941207886,0.0,0.0,9.49855613708496,110.0,6.30451250076294,1.14967703819275,2.30213809013367,3.56389689445496,0.186004236340523,1.0,0.0,1.85760700702667,2.44797587394714,2.26529908180237,0.0502910949289799,10.0833330154419,0.0,2.4212372303009,1.66501092910767,0.0,1.0,0.0,-0.0120915835723281,3.04709148406982,0.0,0.311004221439362,1.53305554389954,1024.02001953125,3.0,-0.0113337887451053,2.77777767181396,0.786758959293365,786.697631835938,0.311004221439362,3.30192732810974,0.00287771923467517,882.97705078125,0.216506347060204,2.0,15.0,1233.36328125,0.000572712568100542,2.82842707633972,0.0721687823534012,971.455139160156,192.0,0.0,2.71746969223022,0.0,0.180421963334084,555.290466308594,3.06898856163025,0.433012694120407,0.0,3.36135387420654,0.0,3.32276844978333,0
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,74.0,12.0,0.0,7.7829794883728,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0436784885823727,0.0,4.42894697189331,0.0,1.53261888027191,18.7785568237305,3.0099024772644,0.0,17.8277549743652,1.8629777431488,24.6555080413818,10.6733617782593,9.22999954223633,1.14135885238647,21.6555080413818,0.5,7.23718357086182,0.761250734329224,0.0,0.0,13.8277540206909,240.0,6.48749780654907,0.276286244392395,0.370654821395874,4.93752384185791,0.143097996711731,0.0,0.0,0.262070924043655,0.395798534154892,3.60103964805603,0.244632333517075,11.484375,0.0,0.420812040567398,3.21497464179993,8.0,1.0,0.0,-0.0863670408725739,5.36507940292358,0.0,0.0,1.65425360202789,366.029998779297,0.0,-0.0182252880185843,3.5,0.754663228988647,700.469360351562,0.0,8.69190216064453,-0.019428139552474,785.176208496094,1.06531405448914,0.0,18.0,1002.00207519531,-0.111233666539192,12.3619976043701,0.16666667163372,862.959045410156,404.0,,0.98559856414795,0.0,0.284517794847488,596.886108398438,1.62954914569855,0.0,1.0,1.96420383453369,4.0,2.76322031021118,0
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,18.0,0.0,0.0,4.1069188117981,3.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.35105729103088,1.80720400810242,0.0,6.77446889877319,1.30889523029327,0.0,5.33209180831909,0.675528645515442,4.33209180831909,4.8284273147583,17.0699996948242,0.287457466125488,3.33209204673767,0.400000005960464,2.91421365737915,0.0833333358168602,1.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.132066652178764,6.0,0.0,0.0,0.25,0.0,0.666666686534882,1.0,-0.0442661456763744,5.0,1.0,0.0,0.0,195.009994506836,1.0,-0.0192883852869272,5.33333349227905,0.954895555973053,178.732498168945,0.0,3.96540641784668,-0.00233783689327538,157.791107177734,0.0,0.0,3.0,123.370758056641,-0.000136941438540816,0.0,0.0,83.2615280151367,35.0,0.0,0.0,0.0,0.0,45.4917640686035,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,60.0,6.0,0.0,7.18846654891968,0.0,1.0,0.0240562614053488,0.5,1.0,0.0,0.0,0.0344681032001972,0.400000005960464,3.8153703212738,1.33748066425323,1.65096366405487,16.0433826446533,2.41074442863464,0.669432938098907,15.1034860610962,1.50960218906403,20.0996704101562,9.8449354171753,69.3899993896484,0.938047885894775,20.0172805786133,0.428571432828903,6.14706563949585,0.542672276496887,0.0,,17.6532287597656,141.0,5.35290861129761,0.23803748190403,0.454575330018997,3.91988563537598,0.114446640014648,0.0,,0.253192245960236,0.509370684623718,3.04739737510681,0.22432616353035,11.0769233703613,,0.484732776880264,2.15503549575806,3.0,0.75,0.0,-0.058200765401125,5.02422142028809,,0.0,1.20045137405396,373.049987792969,2.0,-0.0277833975851536,3.0,0.935338020324707,569.604309082031,0.0322748608887196,2.44948983192444,-0.072716124355793,631.015258789062,0.754487633705139,1.0,17.0,809.54248046875,-0.0327961854636669,6.39105892181396,0.0680413842201233,750.838500976562,250.0,,0.909242510795593,0.0,0.155437618494034,511.282897949219,1.88713550567627,0.232307806611061,,2.71081566810608,3.0,3.3209023475647,0
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,4.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.68154048919678,2.89807415008545,0.0,22.2555065155029,4.371009349823,0.0,15.6791410446167,2.84077024459839,11.3395700454712,7.65685415267944,50.5999984741211,1.83195126056671,10.3395700454712,0.444444447755814,4.91421365737915,1.17038512229919,0.0,0.0,9.33957004547119,122.0,3.12132024765015,0.739198923110962,0.0,1.95710682868958,0.493686228990555,0.0,0.0,0.0,0.0,1.20710682868958,0.0553007423877716,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0339591838419437,9.0,0.0,0.0,0.426776707172394,639.02001953125,2.0,0.00485041877254844,9.14285755157471,0.683770179748535,636.993957519531,0.0,7.47342491149902,0.0015949261141941,587.43359375,0.239276692271233,0.0,7.0,524.813903808594,0.00121087522711605,0.0,0.0,449.368469238281,165.0,0.0,0.0,0.0,0.0,381.743591308594,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,10.0,0.0,0.0,4.37817478179932,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.59583687782288,1.41421353816986,0.0,47.2580909729004,1.48198056221008,0.0,8.65267562866211,0.981980502605438,7.65267562866211,3.41421365737915,0.0,0.0,6.65267562866211,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0292397048324347,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0119639169424772,3.0,0.0,0.0,0.0,88.0100021362305,2.0,-0.00245509226806462,4.0,0.435103386640549,167.500930786133,0.0,1.0,-0.00020084239076823,132.469711303711,0.0,0.0,1.0,80.8474044799805,0.0,0.0,0.0,32.1213531494141,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,24.0,0.0,0.0,4.24264049530029,6.0,6.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,6.0,2.12132024765015,0.0,6.0,1.5,6.0,4.24264049530029,0.0,1.06066012382507,3.0,0.0,3.0,0.75,0.0,0.0,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,4.16666650772095,0.0,0.0,0.75,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,294.0,0.0,0.0,1.33333337306976,0.299616307020187,257.709838867188,0.0,9.1254653930664,0.0,257.709838867188,0.0,0.0,3.0,257.709838867188,0.0,0.0,0.125,128.854919433594,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,10.0,0.0,0.0,2.65432047843933,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.28426694869995,1.41421353816986,0.0,4.35998821258545,0.511667251586914,0.0,3.16618514060974,0.15811388194561,2.16618514060974,3.41421365737915,23.7900009155273,0.0,1.16618525981903,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0985156670212746,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0160895828157663,3.0,0.0,0.0,0.0,52.0099983215332,1.0,-0.0282708369195461,4.0,0.718672454357147,77.4922561645508,0.0,1.0,-0.00489741191267967,60.7300796508789,0.0,0.0,1.0,36.895450592041,0.0,0.0,0.0,14.7974395751953,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.47770094871521,0.0,1.0,16.8472099304199,1.67135083675385,0.0,10.6161994934082,1.0306168794632,15.3905649185181,5.98312759399414,33.1199989318848,0.496889412403107,15.8872041702271,0.25,3.80453038215637,0.268360584974289,0.0,1.0,4.28382921218872,54.0,3.23902487754822,0.0680400133132935,0.342407494783401,2.54033637046814,0.0109108947217464,0.0,0.0,0.191322863101959,0.256613433361053,1.50166130065918,0.174045920372009,6.125,1.0,0.217172205448151,1.02437734603882,3.0,0.333333343267441,2.0,-0.0772964432835579,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,-0.0458218418061733,1.48760330677032,0.464667469263077,354.185516357422,0.0327326841652393,2.38110160827637,0.0573931410908699,378.327575683594,0.0833333358168602,0.0,8.0,449.601135253906,-0.0212978087365627,2.94168281555176,0.0833333358168602,317.459136962891,60.0,1.0,0.471404522657394,0.0,0.16666667163372,69.1072845458984,1.13807117938995,0.16666667163372,0.0,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,64.0,4.0,2.0,9.07907676696777,0.0,2.0,0.0277777779847383,0.0,3.0,0.0,0.516459047794342,0.0416666679084301,0.0,5.04576730728149,4.86080026626587,1.65096366405487,15.1344566345215,3.34692239761353,2.63993310928345,14.8306474685669,2.315678358078,19.3841133117676,10.5520420074463,20.3099994659424,1.4714879989624,20.660737991333,0.428571432828903,6.68507051467896,0.730466902256012,0.0,0.0,17.660737991333,153.0,5.46755027770996,0.349321097135544,0.783032476902008,4.51285171508789,0.177195966243744,0.0,1.0,0.407446950674057,0.987431168556213,3.37571668624878,0.196656435728073,12.0714282989502,0.0,0.900614023208618,2.05620241165161,4.0,0.75,1.0,-0.136885419487953,5.77777767181396,1.0,0.0,1.07868075370789,779.02001953125,5.0,0.0705021992325783,3.27272725105286,0.706647098064423,797.337768554688,0.0380362905561924,5.08756160736084,-0.0294865146279335,874.696411132812,0.656120359897614,0.0,19.0,1105.91613769531,0.00964931026101112,8.1523790359497,0.0833333358168602,1074.99365234375,307.0,,0.814458549022675,1.0,0.131445854902267,832.702331542969,1.98831474781036,0.19245009124279,,2.9260528087616,2.0,3.41326022148132,0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,24.0,0.0,0.0,4.90824842453003,0.0,0.0,0.0,0.0,4.0,0.0,2.44948983192444,0.0,0.0,2.11237239837646,0.0,0.0,6.77446889877319,2.31649661064148,0.0,5.66418409347534,0.61237245798111,7.99627590179443,5.207106590271,9.22999954223633,0.0,3.0,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.61237245798111,1.06066012382507,0.0,0.0,0.0,1.11237239837646,0.20412415266037,0.0,0.168171614408493,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0867317318916321,1.63265311717987,0.0,0.20412415266037,0.0,259.010009765625,3.0,-0.0128095149993896,5.33333349227905,0.608366429805756,208.438781738281,0.0,0.0,0.0154554387554526,198.32487487793,0.0,0.0,3.0,230.946090698242,0.0,0.0,0.0,79.263427734375,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,1.0,0.353553384542465,0.0,0.0,0
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,72.0,12.0,0.0,8.03779315948486,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0391895808279514,0.0,4.60287141799927,0.0,0.793700516223907,16.4944458007812,3.05194687843323,0.0,17.024450302124,1.88684296607971,21.6612949371338,10.5102252960205,44.9500007629395,1.129429936409,18.9936656951904,0.5,7.34333658218384,0.733363449573517,0.0,,12.3292036056519,246.0,6.20728397369385,0.247645229101181,0.32486554980278,4.84333658218384,0.115817748010159,0.0,,0.223606795072556,0.320605665445328,3.56500959396362,0.122532144188881,11.484375,,0.31369560956955,2.99202513694763,9.0,1.0,0.0,-0.0151886167004704,5.91499996185303,,0.0,1.54319143295288,466.029998779297,0.0,-0.0406317636370659,3.81096410751343,0.961654782295227,764.685791015625,0.0,10.268575668335,-0.00580787239596248,841.208984375,0.90241128206253,0.0,17.0,1033.84521484375,-0.0391524136066437,9.12838077545166,0.185395404696465,872.560852050781,420.0,,0.696923434734344,0.0,0.214427679777145,586.196228027344,1.2742737531662,0.0,,1.52986979484558,3.0,1.92463731765747,0
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,20.0,0.0,1.0,4.88910722732544,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.66422772407532,1.0,0.0,21.4255065917969,1.55178368091583,1.0,8.90347480773926,1.13389337062836,8.90347480773926,4.99156379699707,0.0,0.321428567171097,11.8069496154785,0.5,2.80806040763855,0.0,0.0,0.0,8.71275329589844,29.0,1.92166829109192,0.0,0.400891870260239,1.39384686946869,0.0,0.0,0.0,0.176776692271233,0.227284327149391,0.288675129413605,0.0975742936134338,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.048042967915535,3.20000004768372,0.0,0.0,0.0,91.0199966430664,2.0,0.0221733059734106,3.0,0.693244993686676,290.575775146484,0.0,0.5,-0.0470553115010262,268.065887451172,0.0,0.0,4.0,249.004043579102,0.0241378266364336,2.0,0.0,155.134475708008,31.0,2.0,0.288675129413605,1.0,0.0,31.1350059509277,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,1
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,82.0,0.0,0.0,13.9392910003662,2.0,3.0,0.0,0.200000002980232,4.0,0.0,0.793700516223907,0.0,1.92224907875061,9.76392078399658,2.58456468582153,1.65096366405487,41.552734375,9.78234958648682,2.60027813911438,38.9669189453125,7.77814102172852,51.7453994750977,14.8889055252075,138.259994506836,4.95241498947144,46.610107421875,0.444444447755814,8.91836261749268,3.24008440971375,0.0,0.0,44.8924179077148,251.0,7.3774790763855,1.84157657623291,4.71259880065918,5.4974422454834,0.96600329875946,1.0,0.0,2.54792833328247,5.73584890365601,3.507000207901,0.866661727428436,19.0,0.0,5.20302581787109,2.22840571403503,0.0,0.800000011920929,2.0,-0.566419005393982,9.83364868164062,2.0,0.335410207509995,1.44038736820221,1027.08996582031,4.0,0.359758257865906,7.37279987335205,0.910636842250824,1081.07934570312,0.0416666679084301,0.685006737709045,-0.214574784040451,1187.5966796875,0.83536410331726,0.0,25.0,1486.51208496094,-0.477301210165024,3.79021191596985,0.0,1519.185546875,738.0,0.0,1.61782073974609,2.0,0.0,1433.15270996094,3.07915759086609,0.117851130664349,4.0,3.79847741127014,0.0,4.12832593917847,0
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,60.0,0.0,0.0,6.55204153060913,6.0,6.0,0.272165536880493,0.0,0.0,0.0,0.0,0.577350258827209,0.0,4.89897966384888,0.0,3.0,10.0,4.87831497192383,0.0,12.0,4.0,18.0,6.55204153060913,0.0,3.98312759399414,12.0,0.25,4.89897966384888,3.26598644256592,0.0,0.0,3.0,84.0,4.87831497192383,2.20345520973206,1.41421353816986,4.0,1.33333337306976,4.0,0.0,0.81649661064148,2.81649661064148,3.98312759399414,0.0,5.625,0.0,3.81765508651733,3.26598644256592,0.0,0.333333343267441,0.0,0.0,1.77777779102325,0.0,0.0,2.20345520973206,694.0,0.0,0.0,0.777777791023254,0.268679767847061,698.525695800781,0.0,6.52912902832031,0.0,849.596374511719,1.33333337306976,0.0,12.0,1242.92724609375,0.0,13.856406211853,0.272165536880493,849.596374511719,96.0,0.0,0.81649661064148,0.0,0.577350258827209,195.138717651367,1.41421353816986,0.0,0.0,2.81649661064148,0.0,3.81765508651733,0
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,34.0,0.0,0.0,6.1370677947998,6.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65432047843933,0.0,0.0,10.7199764251709,2.2304413318634,0.0,9.33237075805664,1.32716023921967,8.33237075805664,7.65685415267944,47.5800018310547,0.761667251586914,7.33237028121948,0.444444447755814,4.91421365737915,0.41358008980751,0.0,0.0,6.33237028121948,122.0,3.12132024765015,0.204056948423386,0.0,1.95710682868958,0.0871516987681389,0.0,0.0,0.0,0.0,1.20710682868958,0.196927860379219,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.032428715378046,9.0,0.0,0.0,0.426776707172394,351.019989013672,0.0,-0.0564901493489742,9.14285755157471,0.81193345785141,358.535797119141,0.0,11.2405834197998,-0.00824443250894547,341.387145996094,0.239276692271233,0.0,7.0,308.104827880859,0.00375056429766119,0.0,0.0,262.674133300781,165.0,0.0,0.0,0.0,0.0,212.838973999023,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,52.0,6.0,1.0,7.40808582305908,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0665826052427292,0.0,3.82605147361755,0.825481832027435,3.14734530448914,27.1999759674072,3.02399039268494,1.70914804935455,15.2355670928955,1.85823261737823,23.471134185791,8.43072128295898,17.0699996948242,1.31655657291412,24.4228706359863,0.5,5.10906076431274,0.583172500133514,0.0,0.0,27.164134979248,95.0,4.80337953567505,0.374105483293533,0.838507831096649,3.35415959358215,0.0475158058106899,0.0,0.0,0.526876509189606,1.12839567661285,2.6792049407959,0.177293866872787,9.09090900421143,,0.993425488471985,1.46274888515472,3.0,1.0,0.0,-0.0383771881461143,3.59999990463257,,0.0,1.04373681545258,179.029998779297,1.0,-0.0222157519310713,2.21453285217285,0.845437586307526,671.4677734375,0.0767083391547203,1.65096366405487,-0.0529356710612774,745.075927734375,0.196418553590775,0.0,14.0,961.0703125,0.0392295382916927,6.83080291748047,0.0680413842201233,830.575073242188,150.0,,0.993793487548828,1.0,0.175366476178169,471.058563232422,1.83847367763519,0.232307806611061,,2.72335362434387,3.0,2.77096581459045,0
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,24.0,1.0,0.0,5.02956867218018,3.0,3.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.76478433609009,2.62074136734009,0.0,7.77446889877319,1.80556845664978,1.0,6.33209180831909,0.882392168045044,6.66418409347534,5.69867038726807,17.0699996948242,0.425722181797028,4.33209180831909,0.400000005960464,3.27005553245544,0.248945474624634,0.0,0.0,3.33209204673767,47.0,2.53607535362244,0.0,0.102062076330185,1.13502776622772,0.0,0.0,0.0,0.144337564706802,0.0721687823534012,0.61237245798111,0.121041655540466,7.0,0.0,0.0721687823534012,0.40824830532074,0.0,0.666666686534882,0.0,-0.0234891343861818,4.16666650772095,1.0,0.0,0.0,282.010009765625,2.0,-0.035192534327507,6.0,0.95544958114624,240.251922607422,0.0,2.38110160827637,-0.00172984669916332,221.124282836914,0.0,0.0,4.0,204.05598449707,-0.000106045532447752,1.65096366405487,0.0,136.50715637207,52.0,0.0,0.40824830532074,1.0,0.0,89.5338745117188,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.20412415266037,0
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,62.0,12.0,0.0,7.27350282669067,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,4.32136726379395,0.0,0.5,13.3599882125854,2.85705089569092,0.0,14.3323707580566,1.83625328540802,17.6647415161133,8.93287467956543,12.0299997329712,1.20963907241821,14.664740562439,0.5,6.44948959350586,0.78468644618988,0.0,0.0,10.3323707580566,174.0,5.24377393722534,0.286372244358063,0.27578341960907,4.11615657806396,0.160375073552132,0.0,0.0,0.16666667163372,0.359116762876511,3.31708836555481,0.0349450334906578,9.55102062225342,,0.364411175251007,2.63299322128296,10.0,1.0,0.0,-0.0157572962343693,5.02422142028809,,0.0,1.23148417472839,469.010009765625,0.0,-0.00495727034285665,3.0,0.840761065483093,739.75537109375,0.0,13.9952611923218,0.00224458891898394,814.43408203125,0.833333313465118,0.0,14.0,995.543273925781,0.000875008758157492,8.07939052581787,0.20412415266037,833.965148925781,264.0,,0.40824830532074,0.0,0.144337564706802,588.9658203125,0.813052535057068,0.0,,1.27903914451599,2.0,1.57908487319946,0
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,48.0,3.0,3.0,6.6019139289856,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.75,0.0718169510364532,0.0,3.3783073425293,2.38110160827637,3.53277564048767,10.7744693756104,2.74732422828674,5.4989185333252,10.3320922851562,1.63539826869965,14.6641836166382,7.72361469268799,20.2299995422363,1.17240214347839,14.3283681869507,0.400000005960464,4.60906076431274,0.454488426446915,0.0,,7.33209180831909,76.0,4.39026069641113,0.257469356060028,0.760794341564178,3.34344482421875,0.0186339002102613,0.0,,0.511243522167206,1.05508720874786,2.35571956634521,0.0554654262959957,8.10000038146973,,0.97766613960266,1.30466866493225,2.0,0.666666686534882,0.0,-0.0229606665670872,2.93877553939819,,0.0,0.69780433177948,394.010009765625,3.0,0.00449051754549146,1.75,0.511587560176849,536.335998535156,0.0645497217774391,0.5,-0.0141614200547338,590.284484863281,0.111111111938953,0.0,13.0,774.794738769531,0.0108567327260971,5.11154460906982,0.0555555559694767,652.351623535156,110.0,,0.952529728412628,0.0,0.222222223877907,303.747253417969,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,56.0,0.0,0.0,12.3679056167603,0.0,5.0,0.0,0.0,3.0,0.0,0.381571412086487,0.0,0.0,10.1785268783569,3.74262523651123,0.0,39.5826110839844,10.1363344192505,0.0,35.3139381408691,7.97686815261841,42.5378799438477,10.8639612197876,110.959999084473,6.64284229278564,35.5415649414062,0.444444447755814,6.6819806098938,4.66457080841064,0.0,0.0,32.2320251464844,180.0,5.12132024765015,3.33097386360168,3.29203581809998,3.3409903049469,2.44410824775696,0.0,0.0,2.19089031219482,4.97582483291626,2.56066012382507,0.323851048946381,14.0,0.0,4.23374700546265,1.24371838569641,0.0,0.800000011920929,0.0,-0.247291162610054,8.31999969482422,0.0,0.335410207509995,0.728553414344788,842.059997558594,8.0,0.179173097014427,7.03999996185303,0.867984473705292,974.154479980469,0.0,2.70865225791931,-0.112907931208611,1006.76617431641,0.426776707172394,0.0,15.0,1127.88452148438,-0.0558276250958443,0.0,0.0,1077.31469726562,356.0,0.0,0.926776707172394,0.0,0.0,950.176452636719,1.43566012382507,0.0,2.0,2.31066012382507,0.0,1.73299515247345,0
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0,64.0,5.0,1.0,7.81709241867065,5.0,4.0,0.115408346056938,0.0,0.0,0.0,0.0,0.0974529832601547,0.0,5.10738754272461,0.0,2.38110160827637,13.7744693756104,3.86898136138916,0.0,14.3320922851562,2.95720601081848,18.6641845703125,9.09601211547852,20.2299995422363,2.20034623146057,17.9962768554688,0.428571432828903,6.37700986862183,1.58622527122498,0.0,0.0,13.9962759017944,151.0,5.32368564605713,0.681880831718445,0.791937947273254,4.43315410614014,0.396014004945755,2.0,0.0,0.319485425949097,1.15334379673004,3.60758376121521,0.0787063166499138,9.55102062225342,1.0,1.3539696931839,2.79330086708069,5.0,0.75,0.0,-0.021764824166894,4.48148155212402,0.0,0.0,1.37313032150269,744.010009765625,0.0,-0.0196638964116573,2.26843094825745,0.725555837154388,794.780578613281,0.0765515118837357,12.4071960449219,0.00064987363293767,900.232055664062,0.885919213294983,0.0,17.0,1163.80651855469,0.00132326711900532,11.3998241424561,0.185395404696465,1059.57580566406,240.0,0.0,0.538451671600342,0.0,0.190371423959732,736.548522949219,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,3.05891346931458,0
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,3.0,36.0,0.0,0.0,5.80058479309082,0.0,3.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,2.87536883354187,5.90777826309204,0.0,10.3599882125854,1.75753450393677,0.0,9.49855613708496,0.944681644439697,9.49855613708496,7.81999111175537,3.24000000953674,0.55500340461731,9.49855613708496,0.5,4.84606504440308,0.193649172782898,0.0,0.0,9.0,81.0,3.23205089569092,0.0559016987681389,0.237170830368996,2.09077024459839,0.0,0.0,1.0,0.15811388194561,0.255516052246094,1.65775752067566,0.137965649366379,10.0,0.0,0.136930644512177,0.866025388240814,0.0,1.0,0.0,-0.134289294481277,7.11111116409302,0.0,0.0,0.433012694120407,234.009994506836,3.0,0.106705017387867,5.53086423873901,0.98052477836609,405.862365722656,0.0,6.37712240219116,-0.0455887913703918,402.781585693359,0.0,0.0,9.0,417.742858886719,-0.000863379798829556,0.0,0.0,381.503784179688,138.0,0.0,0.20412415266037,0.0,0.0,309.803619384766,0.433012694120407,0.0,0.0,0.739198923110962,0.0,0.61237245798111,0
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,18.0,0.0,0.0,4.0685338973999,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.2304413318634,1.31037068367004,0.0,7.13445711135864,1.07716023921967,0.0,5.66446256637573,0.538580119609833,4.66446256637573,4.8284273147583,32.2599983215332,0.255833625793457,3.55346608161926,0.400000005960464,2.91421365737915,0.079056940972805,0.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.158862069249153,6.0,1.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0632346495985985,5.0,0.0,0.0,0.0,226.020004272461,4.0,-0.0640473663806915,5.33333349227905,0.96907901763916,178.663284301758,0.0,1.65096366405487,0.0677055940032005,157.189636230469,0.0,0.0,3.0,123.331535339355,-0.0153458695858717,0.0,0.0,85.7261734008789,35.0,0.0,0.0,0.0,0.0,49.2192535400391,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,18.0,4.0,0.0,4.30940103530884,0.0,0.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.15470051765442,3.61440801620483,0.0,6.0,1.05156683921814,0.0,5.0,0.496011286973953,4.0,4.8284273147583,0.0,0.222222223877907,3.0,0.400000005960464,2.91421365737915,0.111111111938953,4.0,0.0,2.0,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.00322314188815653,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0013001092011109,5.0,0.0,0.0,0.0,195.0,2.0,-4.49999570264481e-05,5.33333349227905,0.623282968997955,230.989303588867,0.0,3.96540641784668,0.00037234285264276,201.844818115234,0.0,0.0,3.0,160.094619750977,-0.00156657095067203,0.0,0.0,112.805770874023,35.0,0.0,0.0,0.0,0.0,66.7220077514648,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,46.0,0.0,0.0,9.11999607086182,0.0,0.0,0.0,0.0,6.0,0.0,4.32809972763062,0.0,0.0,5.18359327316284,0.0,0.0,22.2555065155029,7.30358934402466,0.0,18.4673233032227,3.6516854763031,27.3582820892334,8.41421318054199,50.5999984741211,1.68539321422577,17.0187110900879,0.400000005960464,4.207106590271,2.52809000015259,0.0,0.0,6.0,74.0,5.62132024765015,0.0,3.37078642845154,1.625,0.0,0.0,0.0,4.17999362945557,2.80898880958557,0.75,0.0196872893720865,10.0,0.0,5.61797761917114,1.125,0.0,0.666666686534882,0.0,0.00226076738908887,2.93877553939819,0.0,1.05999791622162,0.0,639.02001953125,6.0,-0.0132690677419305,9.14285755157471,0.833685100078583,909.141418457031,0.0,0.0,-0.00348744099028409,954.89501953125,0.0,0.0,7.0,1181.5283203125,0.00342542259022593,0.0,0.0,682.0400390625,127.0,0.0,3.12132024765015,0.0,0.0,544.869812011719,1.5,0.0,0.0,1.25,0.0,2.5,0
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,84.0,11.0,1.0,10.203085899353,0.0,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.091753140091896,0.200000002980232,5.62592029571533,0.0,3.23105955123901,33.9744453430176,4.18271827697754,0.0,22.8997497558594,2.85997247695923,33.4674110412598,12.2507123947144,26.2999992370605,1.61584985256195,40.5122566223145,0.5,8.18587207794189,1.0370796918869,1.0,0.0,25.4959201812744,274.0,7.17625284194946,0.493082731962204,1.09406077861786,5.84220790863037,0.250931710004807,0.0,0.0,0.559634625911713,1.00937259197235,4.33170986175537,0.312301576137543,13.4320983886719,,1.07637071609497,3.44466972351074,7.0,1.0,1.0,-0.11192474514246,6.25,,0.0,2.07976794242859,404.040008544922,0.0,-0.0392301380634308,3.72889423370361,0.782906055450439,1053.9765625,0.107142858207226,8.4110107421875,-0.0194635111838579,1191.32189941406,1.35886800289154,0.0,23.0,1552.82861328125,-0.0845113769173622,13.8095893859863,0.151374712586403,1411.50964355469,556.0,,1.08377695083618,0.0,0.302046418190002,1025.44458007812,2.33387970924377,0.16666667163372,,2.97453165054321,5.0,3.86205959320068,0
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,48.0,5.0,1.0,7.00807189941406,3.0,3.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,4.17070245742798,2.05068492889404,0.333333343267441,11.3599882125854,2.845134973526,0.377964466810226,11.1661853790283,1.79872441291809,13.3323707580566,8.10444831848145,26.0200004577637,1.06520485877991,11.3323707580566,0.5,5.3256983757019,0.76361358165741,0.0,,7.16618537902832,129.0,4.26812601089478,0.34436047077179,0.33052721619606,3.10135436058044,0.154744729399681,0.0,,0.214076176285744,0.35010626912117,2.11058974266052,0.0165861845016479,9.09090900421143,,0.396364331245422,1.79753708839417,4.0,1.0,0.0,-0.00550848431885242,4.79289960861206,,0.0,0.891010880470276,566.010009765625,1.0,-0.00387956527993083,3.26530623435974,0.718197047710419,582.018005371094,0.0,8.56995296478271,-0.000308232178213075,615.16796875,0.402368932962418,1.0,11.0,721.422973632812,0.00419229129329324,7.17834424972534,0.0833333358168602,597.119262695312,174.0,,0.492799282073975,0.0,0.142258897423744,365.232666015625,0.841260969638824,0.0,,0.95495480298996,2.0,1.26661968231201,0
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,80.0,5.0,1.0,10.7184152603149,1.0,3.0,0.0320750139653683,0.25,2.0,0.0,0.125,0.0226804614067078,1.41421353816986,6.05789613723755,2.84960174560547,3.30192732810974,21.0978755950928,3.74640512466431,1.83659911155701,19.9925518035889,2.42487955093384,25.5414905548096,13.3804693222046,52.5999984741211,1.59838962554932,26.3209190368652,0.444444447755814,8.6850700378418,1.00626921653748,0.0,0.0,28.0904273986816,249.0,6.93551063537598,0.487436830997467,0.606017112731934,5.28008127212524,0.267081439495087,1.0,,0.316138237714767,0.757164776325226,4.17203426361084,0.562454223632812,16.0555553436279,,0.813956320285797,2.80516242980957,5.0,0.800000011920929,2.0,-0.290809392929077,8.99173545837402,,0.0,1.62443268299103,990.039978027344,4.0,0.122864536941051,5.68047332763672,0.876133561134338,897.025817871094,0.0340206921100616,8.42936229705811,-0.390939861536026,980.922912597656,0.972706854343414,0.0,23.0,1214.66809082031,0.432518512010574,10.5222234725952,0.102062076330185,1225.19287109375,636.0,,0.811611413955688,2.0,0.0721687823534012,1121.29919433594,1.88854146003723,0.19245009124279,,2.9395010471344,1.0,3.74841833114624,0
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,70.0,0.0,0.0,11.7040605545044,8.0,10.0,0.0,0.142857149243355,2.0,0.0,0.0666666701436043,0.0,1.06904494762421,7.01516723632812,3.47721409797668,0.200000002980232,21.0978755950928,4.35515403747559,0.565685451030731,18.9925518035889,2.53368306159973,21.5414905548096,13.6399822235107,52.5999984741211,1.3436963558197,19.6567363739014,0.466666668653488,8.70190715789795,0.776073515415192,0.0,0.0,18.6567363739014,380.0,6.48636436462402,0.479556053876877,0.16666667163372,4.24480056762695,0.251981914043427,0.0,0.0,0.117851130664349,0.176776692271233,2.75987219810486,0.536570012569427,18.0,0.0,0.16666667163372,1.76585531234741,0.0,0.875,2.0,-0.333994030952454,13.4320983886719,2.0,0.0,1.21032977104187,1543.0400390625,4.0,0.121945731341839,13.2871971130371,0.64102178812027,734.391906738281,0.0,10.4985466003418,-0.032109722495079,728.161254882812,0.674646198749542,0.0,17.0,748.130004882812,0.0332669951021671,5.6851863861084,0.0,705.587524414062,859.0,0.0,0.577350258827209,2.0,0.0,661.895568847656,0.81649661064148,0.0,2.0,0.866025388240814,0.0,0.81649661064148,0
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,34.0,2.0,1.0,6.3998122215271,2.0,2.0,0.0,0.0,3.0,0.0,0.721124768257141,0.0,0.0,3.2546010017395,3.12012577056885,0.25,9.77446937561035,2.52216458320618,2.68328166007996,8.33209228515625,1.04898548126221,9.66418361663818,7.27602100372314,17.0699996948242,0.564107060432434,6.33209180831909,0.5,4.1258978843689,0.245969131588936,1.0,0.0,5.33209180831909,76.0,3.71859741210938,0.203263133764267,0.306186228990555,1.56294882297516,0.0,0.0,0.0,0.433012694120407,0.203263133764267,0.934347689151764,0.127675086259842,9.0,0.0,0.101631566882133,0.471404522657394,0.0,1.0,0.0,-0.0230213887989521,4.83950614929199,1.0,0.0,0.471404522657394,412.010009765625,3.0,-0.0375570096075535,8.0,0.80708771944046,382.160522460938,0.0,2.38110160827637,-0.0143013447523117,367.763519287109,0.0,0.0,6.0,376.451599121094,0.00411556288599968,3.30192732810974,0.0,265.290100097656,108.0,0.0,0.81649661064148,2.0,0.0,206.350921630859,0.577350258827209,0.0,0.0,0.40824830532074,0.0,0.235702261328697,0
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,26.0,0.0,0.0,7.20660161972046,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.59583711624146,2.00414514541626,0.0,51.2580909729004,2.89619398117065,0.0,12.6526756286621,1.79791843891144,11.6526756286621,6.24264049530029,0.0,1.09454369544983,10.6526756286621,0.428571432828903,3.91421365737915,0.648959219455719,0.0,0.0,9.6526756286621,74.0,2.41421365737915,0.370495140552521,0.0,1.45710682868958,0.24549512565136,0.0,0.0,0.0,0.0,0.853553414344788,0.0292395427823067,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.011964843608439,7.0,0.0,0.0,0.25,428.010009765625,2.0,-0.0024591232649982,7.19999980926514,0.892717897891998,399.975402832031,0.0,7.47342491149902,-0.000189749858691357,363.579956054688,0.125,0.0,5.0,308.427764892578,-5.97926509726676e-06,0.0,0.0,251.769500732422,84.0,0.0,0.0,0.0,0.0,194.621551513672,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.0,68.0,5.0,1.0,10.4134693145752,8.0,8.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,6.6056342124939,2.26545667648315,0.333333343267441,16.7744693756104,4.53776741027832,0.19245009124279,16.3320922851562,3.00534558296204,18.6641845703125,11.6399822235107,20.2299995422363,1.94884550571442,16.6641845703125,0.461538463830948,7.8256983757019,1.31613290309906,0.0,0.0,12.3320922851562,317.0,6.03589296340942,0.758106887340546,0.305482387542725,4.35135412216187,0.455994307994843,0.0,0.0,0.192386731505394,0.330354064702988,3.00790977478027,0.0561558976769447,14.0625,,0.346936464309692,2.36682486534119,4.0,0.857142865657806,0.0,-0.0182656440883875,9.0740737915039,,0.0,1.34950733184814,1360.01000976562,1.0,-0.0116285877302289,7.05817174911499,0.906186699867249,844.865783691406,0.0,18.6067581176758,-0.000778372399508953,878.37109375,0.773894667625427,0.0,16.0,980.807983398438,0.0079177813604474,7.14251279830933,0.0833333358168602,870.217651367188,594.0,,0.492799282073975,0.0,0.142258897423744,662.081115722656,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.200000002980232,1.0,0.0,0.0,0.0248451996594667,0.0,3.22177743911743,0.80820620059967,1.65096366405487,12.9089260101318,2.1477313041687,1.31037068367004,11.9965543746948,1.16398668289185,16.0482978820801,8.26758480072021,52.8199996948242,0.733024716377258,13.8821125030518,0.5,5.19837713241577,0.436364114284515,0.0,,10.494553565979,101.0,4.65136957168579,0.130977600812912,0.28908109664917,3.06327271461487,0.0515258498489857,0.0,,0.229099437594414,0.329144209623337,2.34871697425842,0.193338453769684,9.09090900421143,,0.328480511903763,1.79927670955658,4.0,1.0,1.0,-0.0884026512503624,4.13265323638916,,0.0,0.694305300712585,290.029998779297,1.0,-0.0306450296193361,2.84444451332092,0.89695554971695,499.414001464844,0.0166666675359011,3.96540641784668,0.0540235042572021,540.00927734375,0.34104311466217,0.0,12.0,664.541748046875,-0.0462022200226784,5.02304172515869,0.0833333358168602,555.12841796875,158.0,,0.810617208480835,1.0,0.142258897423744,362.627777099609,1.23429620265961,0.117851130664349,,1.66298806667328,2.0,2.23812651634216,0
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.27005577087402,1.0,1.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,2.20689940452576,1.63299322128296,0.0,6.77446889877319,1.79621577262878,2.0,5.33209180831909,0.56762957572937,5.33209180831909,4.99156379699707,17.0699996948242,0.19245009124279,3.33209204673767,0.5,2.77005553245544,0.0,1.0,0.0,2.66418385505676,31.0,2.18252205848694,0.0,0.235702261328697,0.866025388240814,0.0,1.0,0.0,0.40824830532074,0.096225045621395,0.577350258827209,0.132057368755341,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0442985966801643,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0193438325077295,5.33333349227905,0.706087470054626,191.229797363281,0.0,1.0,-0.00210653175599873,175.201019287109,0.0,0.0,3.0,160.587356567383,-0.000279725209111348,1.41421353816986,0.0,80.716552734375,32.0,0.0,0.40824830532074,0.0,0.0,38.0709648132324,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.0,106.0,9.0,1.0,11.9560508728027,3.0,6.0,0.137133896350861,0.0,0.0,0.0,0.0,0.101206243038177,0.210818514227867,7.36116933822632,0.0,1.74020218849182,23.6833953857422,5.21687841415405,0.0,25.1590156555176,3.70294976234436,33.4869499206543,14.4933528900146,38.7700004577637,2.54104065895081,29.6570148468018,0.461538463830948,10.3264999389648,1.67231631278992,4.0,0.0,23.1587371826172,479.0,8.78997230529785,0.74518209695816,0.795466125011444,7.37469148635864,0.430970817804337,0.0,1.0,0.378584206104279,1.01061379909515,5.90017509460449,0.496383905410767,15.8790168762207,,0.995388627052307,4.36853170394897,3.0,0.857142865657806,1.0,-0.367459028959274,8.0222225189209,,0.0,2.67214632034302,1344.0400390625,2.0,0.152542471885681,4.48753452301025,0.93906682729721,1235.34497070312,0.0402412042021751,18.127649307251,-0.0262532401829958,1390.98779296875,1.91190683841705,0.0,27.0,1784.51037597656,-0.00626372825354338,13.060170173645,0.336770117282867,1595.63342285156,1131.0,,0.939826428890228,1.0,0.369226783514023,1232.630859375,2.34792923927307,0.201184466481209,,3.40674638748169,3.0,3.89488863945007,0
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,60.0,5.0,1.0,7.4040093421936,0.0,0.0,0.020833333954215,0.25,2.0,0.0,0.16666667163372,0.0383554250001907,0.903602004051208,3.62742948532104,1.55976951122284,3.53277564048767,16.0978755950928,2.38030982017517,2.39767932891846,14.9925518035889,1.66720950603485,19.3246440887451,9.8449354171753,55.7599983215332,0.992534101009369,22.3209190368652,0.428571432828903,6.22307538986206,0.580881655216217,1.0,,21.5328044891357,131.0,4.96339273452759,0.249732464551926,0.56430584192276,4.25073385238647,0.0942435786128044,0.0,,0.263685464859009,0.662814736366272,3.40281295776367,0.506510674953461,11.0769233703613,,0.652977764606476,2.31909418106079,2.0,0.75,1.0,-0.212684229016304,5.02422142028809,,0.0,1.27050149440765,373.040008544922,0.0,0.010284423828125,2.47933888435364,0.791323781013489,595.540466308594,0.035644244402647,1.14471423625946,-0.296291530132294,670.293884277344,0.641010880470276,0.0,19.0,884.554748535156,0.44714629650116,7.06555128097534,0.0555555559694767,867.864990234375,238.0,,0.742575824260712,0.0,0.173406690359116,591.192504882812,1.91646718978882,0.164266422390938,,3.18009567260742,4.0,3.91641092300415,0
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,46.0,0.0,0.0,4.89018821716309,3.0,0.0,0.0215165745466948,0.94494080543518,0.0,0.0,0.0,0.0192450098693371,0.0,2.49950957298279,0.0,1.0,13.0433835983276,1.60324442386627,0.0,11.9375801086426,0.939016819000244,15.9613809585571,7.56047773361206,78.9400024414062,0.529153943061829,15.7086954116821,0.400000005960464,4.71521425247192,0.263418287038803,0.0,1.0,11.3755836486816,76.0,4.16961240768433,0.0717717111110687,0.251223921775818,3.03412985801697,0.0200167987495661,0.0,0.0,0.151817515492439,0.252108752727509,2.33534574508667,0.2427788823843,8.10000038146973,1.0,0.190256372094154,1.34171581268311,3.0,0.666666686534882,0.0,-0.0477595590054989,3.40828394889832,2.0,0.0,0.565641164779663,106.050003051758,2.0,-0.119515009224415,1.99111115932465,0.56652957201004,344.152435302734,0.0212432779371738,2.38110160827637,0.0470188111066818,378.235931396484,0.240562617778778,0.0,12.0,468.666900634766,0.0045747053809464,2.94168281555176,0.0833333358168602,383.856811523438,114.0,0.0,0.705118358135223,0.0,0.131445854902267,187.234619140625,1.49826681613922,0.232307806611061,0.0,2.17455840110779,2.0,2.13370633125305,0
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,72.0,11.0,1.0,8.3888578414917,0.0,1.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0500581972301006,0.0,4.86707878112793,0.0,0.965489387512207,16.1344566345215,3.34676361083984,0.0,16.8303699493408,2.10641884803772,21.3286457061768,10.5102252960205,35.25,1.34523582458496,18.660737991333,0.444444447755814,7.34333658218384,0.853196442127228,0.0,,13.7159271240234,229.0,6.21918916702271,0.344421952962875,0.409280300140381,4.75290632247925,0.178317874670029,0.0,,0.282117545604706,0.462231695652008,3.76913380622864,0.163337916135788,11.484375,,0.433283030986786,2.87761092185974,9.0,0.800000011920929,0.0,-0.084105484187603,5.91499996185303,,0.0,1.5170863866806,631.02001953125,1.0,-0.00287097902037203,3.81096410751343,0.91248744726181,813.228393554688,0.0,13.0774021148682,-0.018313929438591,893.828674316406,0.961336851119995,1.0,17.0,1101.30541992188,0.0390456914901733,10.4424104690552,0.185395404696465,936.406616210938,412.0,,0.696923434734344,0.0,0.214427679777145,662.014221191406,1.21032977104187,0.0,,1.74684321880341,3.0,2.01040077209473,0
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,46.0,0.0,0.0,9.5710678100586,8.0,10.0,0.0,0.0,2.0,0.0,0.0833333358168602,0.0,0.0,6.12132024765015,4.15651702880859,0.0,13.3599882125854,3.87132024765015,0.0,12.3323707580566,2.41421365737915,11.3323707580566,9.7781744003296,12.0299997329712,1.47855341434479,10.3323707580566,0.5,6.41421365737915,0.883883476257324,0.0,0.0,9.33237075805664,216.0,4.1819806098938,0.489276707172394,0.0,2.70710682868958,0.301776707172394,0.0,0.0,0.0,0.0,1.73743689060211,0.0639917030930519,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0352888740599155,12.0,0.0,0.0,0.691941738128662,1365.01000976562,4.0,-7.01408644090407e-05,12.0,0.634812712669373,607.655700683594,0.0,13.4067392349243,0.00270004174672067,579.352478027344,0.426776707172394,0.0,10.0,536.286193847656,0.000595284102018923,0.0,0.0,486.080657958984,364.0,0.0,0.0,0.0,0.0,432.689544677734,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,50.0,0.0,0.0,8.55198383331299,0.0,0.0,0.0,0.0,4.0,0.0,1.37001347541809,0.0,0.5,4.66511678695679,1.43721640110016,0.0,20.3966674804688,4.09999752044678,0.961124539375305,16.0557765960693,2.37295699119568,21.5552196502686,9.61288452148438,79.4800033569336,0.442390441894531,16.3555641174316,0.5,5.51516723632812,0.196669667959213,1.0,0.0,12.0512313842773,135.0,4.92341566085815,0.120067939162254,1.82388865947723,3.20450711250305,0.0668714940547943,0.0,0.0,1.64897918701172,1.03849744796753,1.30997800827026,0.290997445583344,12.0,1.0,0.300362586975098,0.719861328601837,0.0,1.0,1.0,-0.213393092155457,5.61224508285522,0.0,0.353553384542465,0.615999102592468,493.049987792969,2.0,0.0626395270228386,6.25,0.793936967849731,637.70361328125,0.0,0.0,0.0446662381291389,651.527893066406,0.31856843829155,0.0,12.0,762.169738769531,-0.0251282285898924,0.333333343267441,0.0,582.986389160156,233.0,0.0,1.49578189849854,1.0,0.0,389.864227294922,1.94990611076355,0.0,1.0,1.55556845664978,0.0,0.837906002998352,0
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,32.0,1.0,0.0,6.44378232955933,5.0,5.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,3.76478433609009,3.20884418487549,0.0,9.77446937561035,2.51267528533936,0.81649661064148,8.33209228515625,1.38239216804504,8.66418361663818,7.11288404464722,17.0699996948242,0.800722181797028,6.33209180831909,0.428571432828903,4.27005577087402,0.441196084022522,0.0,0.0,5.33209180831909,87.0,3.24318218231201,0.212861090898514,0.102062076330185,1.63502776622772,0.124472737312317,0.0,0.0,0.144337564706802,0.0721687823534012,0.979362547397614,0.121041655540466,9.0,0.0,0.0510310381650925,0.567513883113861,0.0,0.75,0.0,-0.0234891343861818,6.125,1.0,0.0,0.306186228990555,504.010009765625,2.0,-0.0351925380527973,8.0,0.780838012695312,354.655151367188,0.0,5.67623996734619,-0.00172985868994147,335.078582763672,0.20412415266037,0.0,6.0,317.03271484375,-0.000106062878330704,1.91925978660583,0.0,245.973724365234,114.0,0.0,0.40824830532074,1.0,0.0,193.842208862305,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,20.0,0.0,0.0,3.23667550086975,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0773503780365,0.0,0.0,5.77446889877319,1.31947922706604,0.0,5.66418409347534,0.82735025882721,5.66418409347534,3.5355339050293,9.22999954223633,0.510310351848602,0.0,0.0,2.5,0.0,0.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.168022021651268,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,-0.0895852074027061,1.44000005722046,0.0,0.0,0.0,149.009994506836,2.0,0.00557419145479798,0.639999985694885,0.294995725154877,150.798736572266,0.0,4.24264049530029,0.0,150.494125366211,0.0,0.0,0.0,150.034713745117,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,42.0,0.0,0.0,10.1063442230225,4.0,8.0,0.0,0.0,2.0,0.0,0.090909093618393,0.0,0.0,7.37831497192383,3.60309743881226,0.0,24.2555065155029,5.38134145736694,0.0,17.6791400909424,4.07282114028931,16.6791400909424,9.0710678100586,50.5999984741211,2.70314264297485,15.6791410446167,0.454545468091965,5.91421365737915,1.85339784622192,0.0,0.0,11.3395700454712,182.0,3.82842707633972,1.2695289850235,0.0,2.45710682868958,0.868686199188232,0.0,0.0,0.0,0.0,1.56066012382507,0.0531855337321758,12.0,0.0,0.0,0.978553414344788,0.0,0.833333313465118,0.0,-0.029333308339119,11.0,0.0,0.0,0.603553414344788,957.02001953125,6.0,0.00139558664523065,11.1111106872559,0.724383890628815,812.207763671875,0.0,8.88671493530273,0.0023224176838994,775.087524414062,0.364276707172394,0.0,9.0,714.576721191406,-0.0143098924309015,0.0,0.0,635.462036132812,286.0,0.0,0.0,0.0,0.0,555.460754394531,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,26.0,0.0,0.0,4.72285413742065,4.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.65432047843933,0.0,0.0,8.7199764251709,1.52333450317383,0.0,7.33237028121948,0.827160179615021,6.33237028121948,6.24264049530029,47.5800018310547,0.408113896846771,5.33237028121948,0.428571432828903,3.91421365737915,0.174303397536278,0.0,0.0,4.33237028121948,74.0,2.41421365737915,0.0559016987681389,0.0,1.45710682868958,0.0125000001862645,0.0,0.0,0.0,0.0,0.853553414344788,0.197031334042549,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0318293534219265,7.0,0.0,0.0,0.25,169.020004272461,0.0,-0.0521659031510353,7.19999980926514,0.705347180366516,244.528839111328,0.0,7.47342491149902,0.00860859267413616,227.976898193359,0.125,0.0,5.0,196.422775268555,0.0197225213050842,0.0,0.0,154.321517944336,84.0,0.0,0.0,0.0,0.0,110.238548278809,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,38.0,0.0,0.0,8.62393379211426,0.0,0.0,0.283473342657089,0.0,0.0,0.0,0.0,0.556730628013611,0.0,4.88971424102783,0.0,1.88988161087036,138.494247436523,4.38809823989868,0.0,25.622766494751,3.69212532043457,50.0307159423828,6.14626455307007,25.7800006866455,2.60953259468079,86.3852996826172,0.25,3.69837737083435,1.30925416946411,0.0,0.0,88.5161819458008,51.0,3.5311439037323,0.185576871037483,2.31833243370056,2.51971244812012,0.0,3.0,0.0,0.938127040863037,2.97789216041565,1.83019411563873,0.226065590977669,6.125,0.0,4.05593919754028,0.849515795707703,0.0,0.333333343267441,0.0,-0.172798112034798,2.08264470100403,0.0,0.0,0.096225045621395,113.050003051758,2.0,0.0812896341085434,1.25,0.286864817142487,740.877014160156,0.321428567171097,0.0,-0.0416566878557205,814.04443359375,0.0,0.0,7.0,1034.06103515625,0.0201323684304953,0.0,0.288675129413605,557.648315429688,59.0,0.0,0.760079681873322,0.0,0.288675129413605,120.459175109863,1.41023671627045,0.16666667163372,0.0,1.74368977546692,0.0,1.61931610107422,0
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,74.0,12.0,0.0,7.92147779464722,0.0,0.0,0.0555555559694767,0.100000001490116,0.0,0.0,0.0,0.0475256592035294,0.400000005960464,4.49819612503052,0.0,1.53261888027191,17.3234062194824,3.0898642539978,0.0,17.3283672332764,1.90914392471313,23.6567363739014,10.6733617782593,49.689998626709,1.16444194316864,20.6567363739014,0.5,7.23718357086182,0.784001350402832,0.0,0.0,13.3283681869507,240.0,6.48749780654907,0.28869241476059,0.397308826446533,4.93752384185791,0.14853872358799,0.0,0.0,0.285153955221176,0.416819870471954,3.60103964805603,0.227745860815048,11.484375,2.0,0.447082191705704,3.21497464179993,8.0,1.0,0.0,-0.081594318151474,5.36507940292358,0.0,0.0,1.65425360202789,466.029998779297,0.0,-0.0167389214038849,3.5,0.746359705924988,757.068176269531,0.0,8.69190216064453,-0.0170879382640123,845.770385742188,1.06531405448914,0.0,18.0,1080.40161132812,-0.103683143854141,12.3619976043701,0.16666667163372,928.997131347656,404.0,,0.98559856414795,0.0,0.284517794847488,640.563598632812,1.62954914569855,0.0,1.0,1.96420383453369,4.0,2.76322031021118,0
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,40.0,5.0,1.0,4.74221324920654,0.0,0.0,0.0277777779847383,0.25,0.0,0.0,0.0,0.0284601077437401,0.0,2.5753345489502,0.0,1.0,10.5489377975464,1.67666685581207,0.0,9.66418361663818,1.06372153759003,11.9962759017944,6.69023466110229,37.2999992370605,0.587186932563782,11.6604595184326,0.400000005960464,4.3425350189209,0.315203547477722,1.0,,6.77074480056763,67.0,3.43006896972656,0.0813550129532814,0.279316931962967,2.81349611282349,0.0202667620033026,0.0,,0.147883057594299,0.260628938674927,1.99955224990845,0.196223646402359,7.11111116409302,,0.203779503703117,1.20977282524109,4.0,0.666666686534882,1.0,-0.0632289424538612,3.23966932296753,,0.0,0.469913214445114,153.020004272461,0.0,-0.00166911992710084,1.70414197444916,0.569608628749847,374.6103515625,0.0215165745466948,5.08567523956299,-0.0791966766119003,405.678802490234,0.176776692271233,0.0,10.0,487.115997314453,0.0466096736490726,5.67623996734619,0.0833333358168602,380.551849365234,86.0,,0.402368932962418,0.0,0.142258897423744,142.357681274414,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,46.0,5.0,1.0,6.62882375717163,0.0,0.0,0.0240562614053488,0.25,0.0,0.0,0.0,0.0718927383422852,0.0,3.46799850463867,0.0,1.65096366405487,54.8070297241211,2.73666429519653,0.0,16.3168601989746,1.60979604721069,25.3016262054443,7.56047773361206,37.2999992370605,0.998562455177307,24.9658107757568,0.400000005960464,4.73638200759888,0.642663598060608,1.0,,20.0760955810547,80.0,4.06383609771729,0.212192192673683,0.625516712665558,3.14904141426086,0.036839447915554,0.0,,0.475209891796112,0.689043164253235,2.21913194656372,0.211717575788498,8.10000038146973,,0.780669569969177,1.67126762866974,3.0,0.666666686534882,1.0,-0.0657668933272362,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,0.00831478927284479,1.99111115932465,0.545226752758026,563.718017578125,0.0215165745466948,2.62074136734009,-0.0708924755454063,617.113403320312,0.212378948926926,0.0,12.0,767.8984375,-0.0199925117194653,7.48569059371948,0.0680413842201233,623.418884277344,115.0,,0.6910440325737,0.0,0.184195280075073,294.087585449219,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.0,42.0,0.0,0.0,7.01612758636475,2.0,2.0,0.0,0.0,3.0,0.0,1.43247032165527,0.0,0.0,3.67878413200378,4.49915361404419,0.0,10.7744693756104,3.3507137298584,1.89148318767548,9.33209228515625,1.51944065093994,12.9962759017944,8.19867038726807,20.2299995422363,0.64190000295639,9.66418361663818,0.5,4.47716236114502,0.603778839111328,0.0,0.0,6.33209180831909,83.0,4.45028877258301,0.0833333358168602,0.793635547161102,2.35557126998901,0.0,1.0,0.0,0.933999180793762,0.519319832324982,0.856189012527466,0.0844341218471527,10.0,1.0,0.71161824464798,0.883536458015442,0.0,1.0,0.0,-0.0301464945077896,4.0,0.0,0.079056940972805,0.20412415266037,535.010009765625,3.0,-0.0126842586323619,5.53086423873901,0.710581958293915,459.172515869141,0.0,1.65096366405487,0.000686282524839044,467.463012695312,0.0,0.0,9.0,549.5869140625,-7.02377146808431e-05,1.5,0.0,396.225341796875,131.0,0.0,1.61535501480103,0.0,0.0,276.602081298828,1.74578189849854,0.0,0.0,1.27312934398651,0.0,1.39384686946869,0
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,36.0,5.0,1.0,4.75661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0402003787457943,0.0,2.54497408866882,1.63299322128296,0.333333343267441,8.77446937561035,1.83554911613464,1.0,8.33209228515625,1.03397142887115,10.6641836166382,5.98312759399414,20.2299995422363,0.544763445854187,7.66418409347534,0.400000005960464,3.78769373893738,0.380460470914841,0.0,,2.33209204673767,58.0,3.3650438785553,0.0804007574915886,0.278516381978989,2.30453038215637,0.0,0.0,,0.241202265024185,0.219658941030502,1.4267463684082,0.0563906729221344,6.125,,0.246867805719376,1.30473780632019,4.0,0.666666686534882,0.0,-0.0184875503182411,2.51999998092651,,0.0,0.333333343267441,200.009994506836,1.0,-0.0115306871011853,1.79999995231628,0.709857225418091,349.810272216797,0.0,3.30192732810974,-0.000449547660537064,369.928619384766,0.0,,7.0,438.293243408203,0.00821309071034193,5.65685415267944,0.0833333358168602,290.995086669922,62.0,,0.577350258827209,0.0,0.16666667163372,75.1603927612305,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,40.0,4.0,2.0,5.29499959945679,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0438152849674225,0.0,2.85172772407532,1.70639371871948,1.0,9.77446937561035,1.97443914413452,1.41421353816986,9.33209228515625,1.31542837619781,11.3320922851562,6.69023466110229,17.0699996948242,0.719017624855042,10.6641836166382,0.400000005960464,4.3425350189209,0.372509866952896,1.0,,5.99627590179443,67.0,3.43006896972656,0.112065367400646,0.463579058647156,2.81349611282349,0.0291320774704218,0.0,,0.227670907974243,0.431221038103104,1.99955224990845,0.138233870267868,7.11111116409302,,0.348336428403854,1.20977282524109,4.0,0.666666686534882,1.0,-0.0584898926317692,3.23966932296753,,0.0,0.469913214445114,217.009994506836,1.0,-0.0137306666001678,1.70414197444916,0.574230194091797,421.653839111328,0.0481125228106976,5.08567523956299,0.0108015416190028,454.935119628906,0.176776692271233,0.0,10.0,549.718139648438,-0.00779237831011415,5.67623996734619,0.0833333358168602,432.431579589844,86.0,,0.402368932962418,0.0,0.142258897423744,161.649627685547,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,50.0,5.0,1.0,6.75979089736938,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0453859269618988,0.5,3.45481038093567,0.894427180290222,1.31037068367004,20.2616920471191,2.43491053581238,0.908560276031494,13.9480133056641,1.51729559898376,19.3421268463135,8.26758480072021,26.2999992370605,0.829810678958893,18.5639343261719,0.428571432828903,5.23638200759888,0.554462015628815,0.0,,11.2801055908203,113.0,4.40548419952393,0.241227939724922,0.472263514995575,3.509202003479,0.0808981508016586,0.0,,0.313982248306274,0.436471730470657,2.18823194503784,0.305643141269684,9.09090900421143,,0.440813153982162,1.62847018241882,4.0,0.75,1.0,-0.206847339868546,4.13265323638916,,0.0,0.95981514453888,214.029998779297,0.0,0.0992873162031174,2.5,0.901446044445038,539.812255859375,0.0138888889923692,3.30192732810974,-0.0288956817239523,587.377868652344,0.396574229001999,0.0,13.0,724.135009765625,0.000288777780951932,7.06555128097534,0.0833333358168602,607.418395996094,160.0,,0.6910440325737,1.0,0.131445854902267,337.951782226562,1.49750399589539,0.117851130664349,,1.6887115240097,2.0,1.85322630405426,0
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,54.0,0.0,1.0,7.33762884140015,3.0,4.0,0.0589255653321743,0.0,1.0,0.0,0.5,0.0240562614053488,0.63245552778244,4.14135074615479,1.36611783504486,1.31037068367004,14.3234071731567,3.01381969451904,2.78495335578918,13.6604595184326,1.77277231216431,17.7670211791992,8.97469139099121,35.5299987792969,1.06761682033539,13.7670211791992,0.428571432828903,5.69837713241577,0.432068049907684,0.0,0.0,9.32836818695068,136.0,4.94913339614868,0.233612984418869,0.459708988666534,3.64307284355164,0.122363425791264,1.0,0.0,0.336294502019882,0.387211829423904,2.1309654712677,0.445106387138367,10.0833330154419,0.0,0.202289432287216,1.13915002346039,0.0,0.75,2.0,-0.265867084264755,4.88888883590698,1.0,0.0,0.797245919704437,544.030029296875,3.0,0.0227506589144468,3.515625,0.813347935676575,506.88427734375,0.0294627826660872,3.30192732810974,0.107959978282452,537.266418457031,0.461675941944122,0.0,11.0,638.505493164062,-0.170092031359673,4.06965494155884,0.102062076330185,443.938842773438,223.0,0.0,0.773159742355347,2.0,0.0721687823534012,347.950439453125,1.64011943340302,0.235702261328697,2.0,1.18986868858337,0.0,0.985059142112732,1
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,70.0,5.0,1.0,6.57686805725098,0.0,0.0,0.0240562614053488,0.721124768257141,0.0,0.0,0.0,0.0335447043180466,0.0,3.36734247207642,0.0,1.65096366405487,21.1895275115967,2.45632076263428,0.0,17.350564956665,1.48223352432251,29.686695098877,10.930721282959,54.3699989318848,0.910287320613861,25.981819152832,0.5,6.32038593292236,0.5373694896698,0.0,,27.8475952148438,126.0,6.79861450195312,0.185482487082481,0.587254524230957,4.13460493087769,0.0607890188694,0.0,,0.382662236690521,0.663491129875183,3.19801902770996,0.381280779838562,12.0714282989502,,0.681526958942413,2.78661441802979,3.0,1.0,0.0,-0.168750241398811,4.24489784240723,,0.0134987309575081,1.2486971616745,142.070007324219,1.0,0.113098442554474,2.99432897567749,0.745844066143036,487.724243164062,0.0603216663002968,1.65096366405487,-0.028072252869606,563.487915039062,0.525238394737244,0.0,20.0,772.481567382812,-0.317457616329193,5.85380077362061,0.0680413842201233,713.579223632812,279.0,,2.24196767807007,0.0,0.141345784068108,511.052795410156,3.01694202423096,0.537748694419861,,4.18998670578003,3.0,6.80650806427002,0
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,46.0,0.0,0.0,4.66486310958862,5.0,0.0,0.0277777779847383,0.94494080543518,0.0,0.0,0.0,0.0138888889923692,0.0,2.50508117675781,0.0,2.38110160827637,15.9871921539307,1.58139872550964,0.0,10.9962759017944,0.939471364021301,15.1028366088867,7.56047773361206,60.3600006103516,0.526366531848907,14.3246440887451,0.999000012874603,4.71521425247192,0.295303374528885,0.0,,11.2093982696533,-1474836480.0,4.16961240768433,0.0721198245882988,0.19424507021904,3.03412985801697,0.0237628296017647,0.0,,0.1178123280406,0.171847939491272,2.33534574508667,0.359296292066574,11.0,,0.1283198595047,1.34171581268311,4.0,999.0009765625,1.0,-0.113232351839542,4.79289960861206,,0.0,0.565641164779663,115.040000915527,0.0,0.0085165724158287,2.84444451332092,,400.765594482422,0.0131761571392417,3.96540641784668,-0.186019986867905,440.647491455078,0.240562617778778,0.0,12.0,547.607177734375,0.112789168953896,5.55315780639648,0.0833333358168602,451.277282714844,10000000000.0,,0.705118358135223,1.0,0.131445854902267,226.817337036133,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,20.0,0.0,0.0,6.36669921875,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.65534782409668,0.0,0.0,93.2906494140625,2.87660050392151,0.0,16.6374435424805,2.62928676605225,22.2901191711426,4.99156379699707,20.2299995422363,0.253546267747879,61.1048355102539,0.5,2.80806040763855,0.0,0.0,0.0,8.86197566986084,29.0,1.92166829109192,0.0,1.36700749397278,1.39384686946869,0.0,1.0,0.0,0.566946685314178,0.497954994440079,0.288675129413605,0.159825444221497,6.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0318429954349995,3.20000004768372,0.0,0.0,0.0,91.0299987792969,2.0,-0.0662257596850395,3.0,0.521568953990936,364.503234863281,0.0,0.5,-0.0101871890947223,339.024841308594,0.0,0.0,4.0,306.55859375,0.0283432155847549,2.0,0.0,180.809051513672,31.0,0.0,0.288675129413605,0.0,0.0,33.2800483703613,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,30.0,0.0,0.0,6.74681758880615,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.29882264137268,0.0,0.0,45.5637664794922,4.30751323699951,0.0,15.7586870193481,2.22692251205444,49.6097030639648,6.07735013961792,0.0,0.0,52.2765197753906,0.333333343267441,2.94337558746338,0.0,0.0,0.0,0.0,29.0,3.52072596549988,0.0,3.78763914108276,1.73205077648163,0.0,1.0,0.0,2.21354651451111,0.954395353794098,0.0,0.249357908964157,7.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0902454033493996,1.85185182094574,0.0,0.420848786830902,0.0,7.05000019073486,2.0,-0.121731474995613,2.66666674613953,0.597106635570526,522.301208496094,1.43159306049347,0.0,0.0872979238629341,541.497863769531,0.0,0.0,6.0,628.735656738281,0.0,0.0,0.0,319.885223388672,42.0,5.0,1.65470051765442,0.0,0.0,0.0,2.5980761051178,0.866025388240814,0.0,0.577350258827209,0.0,0.0,0
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,40.0,5.0,1.0,5.46372127532959,1.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,3.1056342124939,1.85053586959839,0.333333343267441,9.77446937561035,2.02000045776367,0.63245552778244,9.33209228515625,1.34458863735199,11.6641836166382,6.69023466110229,20.2299995422363,0.731650173664093,9.66418361663818,0.5,4.3256983757019,0.448296964168549,0.0,,4.33209180831909,77.0,3.53414583206177,0.184874922037125,0.340000182390213,2.7127788066864,0.039283711463213,0.0,,0.192386731505394,0.311286211013794,1.73736357688904,0.056159932166338,7.11111116409302,,0.257157266139984,1.37377345561981,4.0,1.0,0.0,-0.0182580482214689,3.23966932296753,,0.0,0.686886727809906,289.010009765625,1.0,-0.0116461254656315,2.0,0.820757329463959,420.4736328125,0.0,4.88359355926514,-0.000771599356085062,446.806182861328,0.117851130664349,0.0,9.0,530.289916992188,0.00794073846191168,6.59753942489624,0.0833333358168602,405.135162353516,90.0,,0.492799282073975,0.0,0.142258897423744,163.543014526367,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,56.0,8.0,2.0,5.98866558074951,0.0,0.0,0.0518340393900871,0.0,0.0,0.0,0.0,0.068462461233139,0.0,3.54497408866882,0.0,2.38110160827637,11.7744693756104,2.49827432632446,0.0,12.3320922851562,1.76662147045135,16.6641845703125,7.68179845809937,20.2299995422363,1.20831203460693,15.9962759017944,0.400000005960464,5.37700986862183,0.781921207904816,0.0,0.0,9.99627590179443,99.0,4.61657905578613,0.333568274974823,0.491756230592728,3.93315386772156,0.164222106337547,0.0,0.0,0.220051839947701,0.650328814983368,3.25998306274414,0.0548681356012821,7.63888883590698,1.0,0.681792080402374,2.51337766647339,7.0,0.666666686534882,0.0,-0.0177934989333153,3.1640625,0.0,0.0,1.37143313884735,290.010009765625,0.0,-0.00858565140515566,1.451247215271,0.852088451385498,626.8232421875,0.0426901616156101,8.73702907562256,-0.0010085750836879,718.60205078125,0.810480415821075,0.0,15.0,954.6337890625,-4.61583003925625e-05,10.127366065979,0.151374712586403,833.53857421875,140.0,0.0,0.538451671600342,0.0,0.27130451798439,431.436798095703,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,3.03280854225159,0
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,14.0,1.0,0.0,2.93877744674683,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.39365673065186,1.65096366405487,0.0,5.35998821258545,0.650913178920746,0.0,4.16618537902832,0.2356246560812,3.16618514060974,4.12132024765015,23.7900009155273,0.0645497217774391,2.16618514060974,0.5,2.41421365737915,0.0,1.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.10608883947134,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0167555343359709,4.0,0.0,0.0,0.0,61.0099983215332,0.0,-0.0390853472054005,4.0,0.551418423652649,128.36474609375,0.0,2.38110160827637,0.00180173292756081,108.484382629395,0.0,0.0,2.0,77.774055480957,0.000994729925878346,0.0,0.0,43.5082511901855,20.0,0.0,0.0,0.0,0.0,16.8470191955566,0.0,0.0,0.0,0.0,0.0,0.0,1
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,58.0,4.0,2.0,5.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,3.11192059516907,0.0,0.5,16.8661212921143,2.1903669834137,0.0,13.9115409851074,1.31899738311768,23.4176731109619,9.19023418426514,23.7900009155273,0.765069484710693,18.8230819702148,0.5,5.53702354431152,0.461895495653152,0.0,,14.8230810165405,112.0,5.50382852554321,0.16195285320282,0.435035198926926,3.58490467071533,0.0629374012351036,0.0,,0.300806999206543,0.417628526687622,2.4483540058136,0.358319878578186,10.0833330154419,,0.395844787359238,1.93622601032257,4.0,1.0,0.0,-0.201477602124214,3.80622839927673,,0.0134987309575081,1.01307117938995,124.040000915527,1.0,0.044655941426754,2.77777767181396,0.771942436695099,440.087921142578,0.0357142873108387,4.94145393371582,0.0289988331496716,492.637237548828,0.534517824649811,0.0,15.0,635.586669921875,0.0113197425380349,6.26120090484619,0.0833333358168602,537.312866210938,193.0,,1.71448707580566,0.0,0.100592233240604,325.811096191406,2.30946588516235,0.433012694120407,,2.58978915214539,2.0,3.20201301574707,0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,62.0,5.0,1.0,6.75947093963623,0.0,0.0,0.0240562614053488,1.44224953651428,1.0,0.25,0.0,0.0455728359520435,0.0,3.41554427146912,1.14471423625946,1.65096366405487,16.8178520202637,2.48500919342041,1.5,15.5462341308594,1.60023438930511,21.5420475006104,10.0080718994141,68.2799987792969,0.908044517040253,21.4876613616943,0.5,6.01974439620972,0.545857548713684,0.0,,18.0132789611816,123.0,5.70230436325073,0.23871710896492,0.642356038093567,4.09772968292236,0.0595029816031456,0.0,,0.357958495616913,0.643627762794495,2.92551803588867,0.115718580782413,11.0769233703613,,0.635187149047852,2.08057975769043,3.0,1.0,0.0,0.00488941185176373,4.48148155212402,,0.0,1.45856332778931,205.059997558594,1.0,-0.00726375402882695,2.72108840942383,0.547506332397461,520.869018554688,0.0604486875236034,1.65096366405487,-0.00685753207653761,590.211669921875,0.481853455305099,0.0,18.0,780.119567871094,-0.0708917006850243,5.85380077362061,0.0680413842201233,712.9287109375,240.0,,1.20511829853058,0.0,0.146608799695969,442.694610595703,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,46.0,5.0,1.0,6.72057580947876,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.52695441246033,0.0,1.65096366405487,54.3925476074219,2.77462959289551,0.0,16.1509532928467,1.59130620956421,25.3570938110352,7.56047773361206,44.0800018310547,1.03501641750336,23.3019046783447,0.400000005960464,4.69837713241577,0.623056411743164,0.0,,19.3019046783447,80.0,4.27587413787842,0.229705110192299,0.585909008979797,2.91976571083069,0.0710631236433983,0.0,,0.466561853885651,0.657456278800964,2.08652830123901,0.113161109387875,8.10000038146973,,0.691475987434387,1.57210290431976,4.0,0.666666686534882,1.0,-0.0592368766665459,3.40828394889832,,0.0,0.603098630905151,166.029998779297,0.0,0.0120586138218641,2.28571438789368,0.639151751995087,597.243713378906,0.0186339002102613,3.53277564048767,0.00657617952674627,648.301635742188,0.328532844781876,,11.0,795.302795410156,-0.0402447357773781,6.4474196434021,0.0833333358168602,632.570495605469,117.0,,0.788675129413605,1.0,0.131445854902267,346.881408691406,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,66.0,5.0,1.0,7.94615077972412,0.0,0.0,0.0240562614053488,0.814325273036957,1.0,0.0,0.0,0.0500636547803879,0.814325273036957,3.96023225784302,0.646330416202545,3.14734530448914,25.170618057251,2.84659814834595,1.15470051765442,18.2211303710938,1.79688107967377,26.113151550293,10.7151784896851,60.439998626709,1.10475945472717,27.3908576965332,0.428571432828903,6.55774927139282,0.719706177711487,0.0,0.0,26.9880466461182,144.0,5.8754825592041,0.313050210475922,0.659362733364105,4.4484338760376,0.114158689975739,0.0,,0.404635220766068,0.765138983726501,3.22411012649536,0.369688898324966,12.0714282989502,,0.862528324127197,2.65014052391052,3.0,0.75,1.0,-0.185617685317993,5.18559551239014,,0.0,1.38608133792877,218.059997558594,0.0,0.13026137650013,2.99432897567749,0.895174264907837,665.404541015625,0.0414203181862831,1.65096366405487,-0.121132485568523,753.2607421875,0.636042535305023,0.0,20.0,993.983459472656,-0.127798691391945,6.83080291748047,0.0680413842201233,956.203857421875,291.0,,1.12987625598907,1.0,0.146608799695969,703.240417480469,2.36624550819397,0.287863373756409,,3.30146932601929,3.0,4.91273880004883,0
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,60.0,0.0,0.0,9.12019538879395,2.0,10.0,0.0500000007450581,0.0,0.0,0.333333343267441,0.0,0.0707106813788414,0.0,5.71386337280273,0.0,0.0,15.4399518966675,3.96773862838745,0.0,15.3294820785522,2.82184267044067,17.3294811248779,10.2257680892944,58.5200004577637,1.86629354953766,16.0247287750244,0.454545468091965,6.86370325088501,1.37442660331726,0.0,0.0,13.0523462295532,220.0,5.17120838165283,0.748259603977203,0.670820415019989,3.89817810058594,0.431649655103683,0.0,2.0,0.31622776389122,0.832455515861511,2.79443311691284,0.251008808612823,12.0714282989502,0.0,0.8805792927742,2.31893181800842,0.0,0.833333313465118,0.0,-0.135843008756638,7.3125,0.0,0.0,1.35105729103088,1262.0400390625,8.0,-0.06846883893013,4.88888883590698,0.830419421195984,775.592712402344,0.0,14.3451738357544,0.0499100051820278,823.873962402344,0.819035589694977,2.0,15.0,970.084289550781,0.0844330415129662,0.0,0.0833333358168602,887.898559570312,367.0,0.0,0.40824830532074,0.0,0.117851130664349,665.654907226562,0.866025388240814,0.0,0.0,1.14982986450195,0.0,1.43560826778412,0
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,54.0,0.0,0.0,8.87563419342041,4.0,6.0,0.0,0.142857149243355,2.0,0.0,0.090909093618393,0.0,1.06904494762421,5.01516723632812,2.66155052185059,0.200000002980232,17.0978755950928,2.81714916229248,0.81649661064148,14.9925518035889,1.62245213985443,17.5414905548096,10.8115549087524,52.5999984741211,1.00498795509338,14.9925518035889,0.454545468091965,6.70190715789795,0.513023793697357,0.0,0.0,13.9925518035889,216.0,5.07215070724487,0.27629292011261,0.16666667163372,3.20679569244385,0.149919837713242,0.0,0.0,0.117851130664349,0.201184466481209,2.25987219810486,0.536981642246246,14.0,0.0,0.142258897423744,1.06893193721771,0.0,0.833333313465118,2.0,-0.333402872085571,9.55102062225342,2.0,0.0,0.632979512214661,779.039978027344,4.0,0.119543395936489,9.37278079986572,0.66148966550827,513.386962890625,0.0,5.00828838348389,-0.0290765035897493,508.504150390625,0.47052201628685,0.0,13.0,529.416748046875,0.0309501327574253,4.55118703842163,0.0,488.577301025391,401.0,0.0,0.577350258827209,2.0,0.0,435.421325683594,0.81649661064148,0.0,2.0,0.98559856414795,0.0,0.696923434734344,0
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,42.0,6.0,0.0,5.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0653127580881119,0.0,3.09553408622742,0.0,1.65096366405487,25.1999759674072,2.43936944007874,0.0,13.2355670928955,1.44755816459656,20.471134185791,6.85337114334106,20.2299995422363,0.889762163162231,21.4031200408936,0.400000005960464,4.19837713241577,0.45963317155838,0.0,0.0,15.9483203887939,67.0,3.87279200553894,0.184196949005127,0.600843489170074,2.86036610603333,0.0121987508609891,0.0,,0.417195379734039,0.642969727516174,1.81676292419434,0.114974081516266,7.11111116409302,,0.647317230701447,1.33160018920898,3.0,0.666666686534882,0.0,-0.022205026820302,2.72222232818604,,0.0,0.504473328590393,97.0299987792969,0.0,-0.0325732119381428,1.70414197444916,0.573747277259827,505.498382568359,0.0422577112913132,1.65096366405487,-0.00457754777744412,550.802978515625,0.0680413842201233,0.0,10.0,683.856628417969,-0.0225321538746357,5.85380077362061,0.0680413842201233,516.554626464844,84.0,,0.760079681873322,0.0,0.20412415266037,180.296020507812,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,44.0,0.0,0.0,5.00769138336182,5.0,4.0,0.398532003164291,0.0,0.0,0.0,0.0,0.506616294384003,0.0,3.54102206230164,0.0,1.88988161087036,8.77446937561035,3.24220752716064,0.0,9.33209228515625,2.70076560974121,13.6641836166382,5.56047773361206,20.2299995422363,2.21115040779114,5.99627590179443,0.5,3.86017346382141,1.20800042152405,0.0,0.0,1.33209192752838,54.0,3.65214371681213,0.440820276737213,0.9964320063591,3.09164476394653,0.0430331490933895,3.0,0.0,0.476200073957443,1.44535183906555,2.56276822090149,0.0752639174461365,4.83950614929199,1.0,1.15643382072449,1.48591458797455,0.0,1.0,0.0,-0.0240267813205719,1.4911242723465,0.0,0.0,0.628882050514221,385.010009765625,0.0,-0.011879407800734,0.622837364673615,0.57368403673172,416.158935546875,0.0527046285569668,3.14734530448914,-0.0016848286613822,491.715637207031,0.096225045621395,0.0,5.0,688.863647460938,-4.09425483667292e-05,8.2033634185791,0.451723903417587,213.708572387695,54.0,0.0,0.606493055820465,0.0,0.657065689563751,34.421516418457,1.3480498790741,0.117851130664349,0.0,1.95994281768799,0.0,1.81275022029877,0
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,40.0,0.0,0.0,7.4633412361145,2.0,2.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,3.95825433731079,2.30940103530884,0.5,11.1344566345215,3.14892935752869,4.61880207061768,9.83064746856689,1.68478047847748,12.1630182266235,8.14626407623291,23.4699993133545,1.22815263271332,11.5534658432007,0.400000005960464,4.59142303466797,0.230940103530884,0.0,0.0,10.6641836166382,72.0,3.94056367874146,0.0,1.15946340560913,2.33461785316467,0.0,2.0,1.0,0.621807038784027,1.6075963973999,1.76980030536652,0.182133629918098,10.0,1.0,0.968582808971405,0.666666686534882,0.0,0.666666686534882,0.0,-0.0790947452187538,4.76033067703247,0.0,0.0,0.0,694.02001953125,6.0,-0.0810563489794731,3.70247936248779,0.830256998538971,497.759918212891,0.210818514227867,1.0,0.094440884888172,512.032104492188,0.0,0.0,11.0,598.121948242188,-0.00999803934246302,1.63299322128296,0.0,543.469909667969,124.0,0.0,0.802749454975128,0.0,0.0,375.974487304688,1.49686074256897,0.272165536880493,0.0,2.12858986854553,0.0,1.64746475219727,0
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,92.0,15.0,2.0,9.95276737213135,0.0,0.0,0.0856666043400764,0.0,0.0,0.0,0.0,0.0535915903747082,0.0,6.01259756088257,0.0,2.94168281555176,18.3599872589111,4.14011859893799,0.0,20.3323707580566,2.88820123672485,26.6647415161133,12.2088956832886,12.8900003433228,1.97408437728882,25.8309268951416,0.5,8.93265342712402,1.3435115814209,0.0,1.0,21.6647415161133,304.0,7.48294544219971,0.620542407035828,0.651367247104645,6.38832187652588,0.388428390026093,0.0,0.0,0.295766115188599,0.853179216384888,5.33424663543701,0.0749742612242699,13.0050001144409,0.0,0.941291570663452,4.43013048171997,13.0,1.0,0.0,-0.0335966683924198,6.43787002563477,0.0,0.0,2.4943151473999,783.010009765625,0.0,-0.00958143826574087,3.32179927825928,0.927175343036652,1182.35034179688,0.0430331490933895,19.704891204834,0.00394858559593558,1358.77526855469,1.92760765552521,0.0,25.0,1795.0126953125,0.00147627212572843,17.0738658905029,0.287457466125488,1724.3916015625,621.0,,0.666666686534882,0.0,0.214076176285744,1408.36169433594,1.84236586093903,0.16666667163372,0.0,2.95819163322449,4.0,4.02241134643555,0
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,56.0,0.0,0.0,10.8809242248535,0.0,5.0,0.0,0.0,3.0,0.0,0.381571412086487,0.0,1.0,7.44073677062988,3.74262523651123,0.0,34.2293281555176,5.5915355682373,0.0,31.8642425537109,4.09670829772949,35.4026641845703,10.8639612197876,95.9400024414062,3.15254950523376,31.5284862518311,0.444444447755814,6.6819806098938,2.18748736381531,0.0,0.0,28.2189464569092,180.0,5.12132024765015,1.37570118904114,0.742693245410919,3.3409903049469,0.932046473026276,0.0,0.0,0.456663846969604,1.14154875278473,2.56066012382507,0.444515347480774,14.0,0.0,1.00915479660034,1.24371838569641,0.0,0.800000011920929,0.0,-0.403440684080124,8.31999969482422,1.0,0.05592967197299,0.728553414344788,842.059997558594,8.0,0.353955000638962,7.03999996185303,0.84816974401474,744.970886230469,0.0,2.70865225791931,-0.172457680106163,750.739501953125,0.426776707172394,0.0,15.0,807.718505859375,-0.100829318165779,0.0,0.0,790.220275878906,356.0,0.0,0.926776707172394,0.0,0.0,720.290954589844,1.43566012382507,0.0,2.0,2.31066012382507,0.0,1.73299515247345,0
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,22.0,0.0,0.0,4.73205089569092,1.0,0.0,0.0,0.0,3.0,0.0,1.14471423625946,0.0,0.0,2.39871740341187,0.0,1.0,6.35998821258545,2.10313367843628,4.24264049530029,5.16618537902832,1.05156683921814,6.33237028121948,5.154700756073,26.0200004577637,0.0,4.33237028121948,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.910683631896973,1.33333337306976,0.0,2.0,0.0,0.52578341960907,0.0,0.0,0.0269859880208969,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0086546540260315,2.22222232818604,0.0,0.0,0.0,294.010009765625,3.0,-0.00449029682204127,3.0,0.191823378205299,239.745712280273,0.19245009124279,0.0,-0.000348042667610571,225.758651733398,0.0,1.0,4.0,232.482452392578,0.0,0.0,0.0,126.55876159668,29.0,0.0,0.666666686534882,0.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.200000002980232,2.0,0.0,0.0769230797886848,0.0277777779847383,1.26491105556488,7.13541078567505,3.55308365821838,3.96540641784668,23.0978755950928,4.52452898025513,1.24957597255707,21.9925518035889,2.82898664474487,27.5414905548096,14.7946825027466,52.5999984741211,1.61302578449249,29.9851036071777,0.461538463830948,9.70190715789795,0.969862282276154,0.0,0.0,31.3134708404541,370.0,7.55829763412476,0.51934140920639,0.505391359329224,5.86270046234131,0.285608470439911,0.0,0.0,0.227670907974243,0.659422278404236,4.46201848983765,0.545336365699768,18.0499992370605,,0.714704036712646,3.31807971000671,4.0,0.857142865657806,2.0,-0.363818198442459,10.6875,,0.0,2.07509207725525,1384.0400390625,4.0,0.193818584084511,6.54934597015381,0.697412610054016,1005.46380615234,0.0448895953595638,10.3424243927002,-0.032525472342968,1093.39733886719,1.24196720123291,0.0,26.0,1343.42150878906,-0.324566423892975,11.9466505050659,0.0833333358168602,1391.48449707031,912.0,,0.743570029735565,2.0,0.096225045621395,1276.85510253906,1.94548285007477,0.248005643486977,,3.09814167022705,2.0,4.37448453903198,0
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,40.0,5.0,1.0,5.96410179138184,0.0,0.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0185185186564922,0.0,3.35405921936035,2.68246150016785,1.0,9.0,2.56538414955139,2.82842707633972,9.0,1.46623921394348,11.0,6.69023466110229,0.0,0.837939083576202,9.0,0.400000005960464,4.30453062057495,0.478822350502014,0.0,,5.0,69.0,3.6421070098877,0.165337100625038,0.636894524097443,2.59263896942139,0.0740740746259689,1.0,,0.38490018248558,0.51089733839035,1.80083346366882,0.00105927919503301,7.11111116409302,,0.42459636926651,1.25044357776642,5.0,0.666666686534882,0.0,-0.000127162595163099,3.23966932296753,,0.0,0.451184451580048,369.0,2.0,-0.000321628234814852,2.0,0.630860924720764,469.146789550781,0.096225045621395,6.08364343643188,-7.63912903494202e-05,497.826446533203,0.235702261328697,0.0,9.0,589.866333007812,-4.38154120274703e-06,4.74510288238525,0.102062076330185,456.686920166016,88.0,,0.5,0.0,0.0589255653321743,221.348648071289,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,60.0,6.0,0.0,9.11668109893799,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0955731347203255,0.0,4.55834054946899,0.0,9.1254653930664,51.3382377624512,3.80834031105042,0.0,22.0907783508301,3.44343066215515,38.1815567016602,9.46410179138184,20.2299995422363,1.72171533107758,77.8965454101562,0.200000002980232,5.46410179138184,0.860857665538788,0.0,,58.8057632446289,102.0,5.154700756073,0.383553832769394,2.30384564399719,4.97606754302979,0.0962037816643715,0.0,,0.764585077762604,2.87501883506775,2.87293410301208,0.226349651813507,10.0833330154419,,3.63859963417053,1.65868926048279,0.0,0.25,0.0,-0.00179769203532487,3.3950617313385,,0.0,0.829344630241394,37.060001373291,0.0,-0.111216224730015,1.5625,0.395747035741806,991.575927734375,0.384815126657486,0.0,-0.0553342513740063,1146.26867675781,0.222222223877907,0.0,21.0,1599.27185058594,-4.31625630881172e-06,0.0,0.0370370373129845,1551.85754394531,174.0,,1.15470051765442,0.0,0.222222223877907,752.326538085938,3.64273452758789,0.666666686534882,,4.97606754302979,6.0,7.01965713500977,0
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,24.0,0.0,0.0,6.92717218399048,1.0,3.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,3.01243877410889,2.0800838470459,0.0,23.7854957580566,2.22377610206604,0.0,8.45029354095459,1.00621938705444,8.11792278289795,5.69867038726807,3.24000000953674,0.495512068271637,6.11792278289795,0.999000012874603,3.27005553245544,0.358568578958511,0.0,0.0,5.44227266311646,-884901888.0,2.53607535362244,0.0,0.223606795072556,1.13502776622772,0.0,0.0,1.0,0.31622776389122,0.15811388194561,0.61237245798111,0.140168607234955,10.8888893127441,0.0,0.179284289479256,0.40824830532074,0.0,999.0009765625,0.0,-0.0810559466481209,7.0,0.0,0.0,0.0,305.029998779297,2.0,0.0127998143434525,11.25,,305.032531738281,0.0,2.38110160827637,-0.0405138731002808,274.638977050781,0.0,0.0,4.0,254.70182800293,0.0674254223704338,0.0,0.0,170.074371337891,7000000000.0,1.0,0.40824830532074,0.0,0.0,115.966453552246,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.20412415266037,0
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,80.0,4.0,2.0,9.12875461578369,0.0,0.0,0.0240562614053488,1.24381601810455,2.0,0.0,0.111111111938953,0.0348145477473736,1.76716732978821,4.45978212356567,1.34164083003998,4.50879764556885,22.0068016052246,2.97220134735107,2.45254445075989,20.2656688690186,2.02083516120911,27.6483287811279,12.9996356964111,86.7399978637695,1.21008813381195,31.1478443145752,0.444444447755814,8.00643730163574,0.737505972385406,0.0,0.0,30.0885906219482,221.0,6.91592264175415,0.362695246934891,0.70336240530014,5.67549467086792,0.181199073791504,0.0,0.0,0.340652972459793,0.81500232219696,3.88879680633545,0.62351667881012,15.0588235855103,,0.83116090297699,3.02648329734802,3.0,0.800000011920929,2.0,-0.378775507211685,6.80529308319092,,0.0,1.9883234500885,404.070007324219,0.0,0.235454678535461,3.72889423370361,0.755145967006683,754.697692871094,0.0553092062473297,1.65096366405487,-0.119339421391487,863.143127441406,1.28085112571716,0.0,26.0,1159.99279785156,-0.134551256895065,8.09800910949707,0.0680413842201233,1201.1923828125,512.0,,1.24357008934021,2.0,0.117851130664349,967.086853027344,3.06308436393738,0.405714482069016,,4.1180157661438,3.0,5.59544849395752,0
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,36.0,3.0,0.0,5.59043884277344,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0518802180886269,0.0,2.89273476600647,0.0,1.0,52.3925476074219,2.06447649002075,0.0,14.3171377182007,1.35039246082306,23.4074821472168,5.98312759399414,33.1199989318848,0.627931296825409,28.2190704345703,0.25,3.80453038215637,0.344017654657364,0.0,1.0,7.9847674369812,54.0,3.23902487754822,0.103760436177254,0.544652760028839,2.54033637046814,0.0188982244580984,0.0,0.0,0.284127235412598,0.404314607381821,1.50166130065918,0.161398991942406,6.125,1.0,0.347976624965668,1.02437734603882,3.0,0.333333343267441,2.0,-0.0698763430118561,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,-0.0459087863564491,1.48760330677032,0.48992583155632,418.745025634766,0.0566946715116501,2.38110160827637,0.055652778595686,445.874176025391,0.0833333358168602,0.0,8.0,528.894348144531,-0.0205671451985836,2.94168281555176,0.0833333358168602,373.115783691406,60.0,0.0,0.471404522657394,0.0,0.16666667163372,80.9054412841797,1.13807117938995,0.16666667163372,0.0,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,14.0,0.0,0.0,3.3998122215271,2.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.85105729103088,1.65096366405487,0.0,5.77446889877319,0.955341815948486,0.0,4.33209180831909,0.406526267528534,3.33209204673767,4.12132024765015,17.0699996948242,0.117851130664349,2.33209204673767,0.5,2.41421365737915,0.0,1.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.132066667079926,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0442660227417946,4.0,1.0,0.0,0.0,124.01000213623,1.0,-0.0192874670028687,4.0,0.638643324375153,126.468162536621,0.0,2.38110160827637,-0.0023360603954643,107.010704040527,0.0,0.0,2.0,76.2373657226562,-0.00014378092600964,0.0,0.0,42.6425933837891,20.0,0.0,0.0,0.0,0.0,16.088550567627,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,58.0,6.0,0.0,8.00967979431152,0.0,0.0,0.244703739881516,0.0,0.0,0.0,0.0,0.290139883756638,0.0,4.93773174285889,0.0,2.80396580696106,31.3282470703125,4.70416975021362,0.0,19.2934627532959,3.090651512146,34.9300956726074,7.84493494033813,79.9300003051758,2.47024846076965,23.9149856567383,0.5,5.25402021408081,1.77303957939148,0.0,0.0,17.5695514678955,107.0,5.01495981216431,0.906905889511108,1.28032231330872,3.81227850914001,0.579456865787506,1.0,0.0,0.912269353866577,1.85782849788666,3.29027557373047,0.104978561401367,7.63888883590698,,2.1601881980896,2.49594521522522,3.0,1.0,0.0,-0.0729134604334831,2.80276823043823,,0.0,1.43803977966309,214.039993286133,0.0,0.0307510402053595,1.451247215271,0.914123237133026,1006.36181640625,0.0510310381650925,1.65096366405487,-0.022639213129878,1163.3671875,0.850435793399811,0.0,13.0,1584.22985839844,0.0245623905211687,6.4474196434021,0.300349175930023,1152.43151855469,143.0,,0.910683631896973,0.0,0.435857951641083,667.251220703125,1.58205497264862,0.0833333358168602,,2.52096581459045,3.0,3.1835150718689,0
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,54.0,6.0,0.0,8.19027423858643,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.092248372733593,0.0,4.13381242752075,0.0,6.08364343643188,42.2110023498535,3.4521815776825,0.0,18.9731349945068,2.74979710578918,31.9462699890137,8.59385776519775,26.0200004577637,1.4157600402832,53.2563209533691,0.400000005960464,5.03658103942871,0.812574446201324,0.0,0.0,37.2831878662109,89.0,4.76762008666992,0.318315088748932,1.72480487823486,4.19739627838135,0.0700169950723648,0.0,0.0,0.682968974113464,1.86332905292511,2.53098058700562,0.139836192131042,9.09090900421143,0.0,2.45481300354004,1.52339267730713,1.0,0.666666686534882,0.0,-0.0080687515437603,3.1640625,0.0,0.0,0.753461480140686,86.0500030517578,0.0,-0.0597498714923859,1.60000002384186,0.548416256904602,858.806213378906,0.267408579587936,0.0,-0.029264448210597,975.056274414062,0.181443691253662,1.0,17.0,1320.0009765625,-0.00505507923662663,3.04182171821594,0.0453609228134155,1200.6396484375,140.0,,1.04875481128693,0.0,0.226804599165916,541.991394042969,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,0.0,88.0,0.0,0.0,8.91417217254639,8.0,0.0,0.0458199754357338,2.25160002708435,0.0,0.25,0.0,0.064748540520668,0.0,4.33221101760864,0.0,6.08364343643188,28.8050441741943,3.09962177276611,0.0,20.8783264160156,2.13258790969849,30.2062301635742,12.5769853591919,114.699996948242,1.44619250297546,34.0374031066895,0.999000012874603,8.01974487304688,0.989161133766174,0.0,0.0,34.0570487976074,1640261632.0,7.52272844314575,0.484936118125916,0.700938820838928,6.03243446350098,0.252273172140121,0.0,0.0,0.347972601652145,0.897090971469879,5.03968477249146,0.315698623657227,22.2839508056641,0.0,1.04515826702118,4.05884408950806,5.0,999.0009765625,0.0,0.013379342854023,9.1065092086792,4.0,0.0,2.9439594745636,349.100006103516,0.0,-0.0538613796234131,4.4963264465332,,864.517761230469,0.060983806848526,4.50879764556885,-0.0804107561707497,1031.89477539062,1.65479731559753,0.0,29.0,1475.90795898438,-0.0872345045208931,10.5838384628296,0.128694251179695,1528.11572265625,54000001024.0,0.0,1.40344786643982,0.0,0.258114278316498,1168.08032226562,3.37307858467102,0.540411472320557,0.0,5.28289127349854,3.0,7.81871652603149,0
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,68.0,0.0,0.0,7.05204153060913,6.0,6.0,0.244818076491356,0.0,0.0,0.0,0.0,0.621399641036987,0.0,5.02357006072998,0.0,1.5,11.3599882125854,5.2799277305603,0.0,13.1661853790283,4.08560419082642,21.498556137085,7.47469139099121,26.0200004577637,4.17763376235962,15.498556137085,0.25,5.23489475250244,3.22649216651917,0.0,0.0,6.4985556602478,91.0,5.72821569442749,2.37450933456421,1.81947922706604,4.34442329406738,1.27255165576935,3.0,0.0,1.22216188907623,3.80547738075256,4.54365921020508,0.0250725504010916,6.50887584686279,0.0,4.96651601791382,3.43781685829163,0.0,0.333333343267441,0.0,-0.00619121035560966,1.83673465251923,0.0,0.102062076330185,2.67336773872375,790.010009765625,0.0,-0.00590305589139462,0.87791496515274,0.486600309610367,811.104614257812,0.0,6.52912902832031,-0.000406366802053526,999.517272949219,1.35882472991943,1.0,15.0,1532.45581054688,-3.56415366695728e-05,10.3923044204712,0.244818076491356,1112.50512695312,124.0,0.0,1.5391491651535,0.0,0.696114242076874,374.199279785156,2.1855046749115,0.0,0.0,4.68759679794312,0.0,6.07968759536743,0
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,124.0,2.0,2.0,14.4848537445068,6.0,6.0,0.126718387007713,0.5,4.0,0.0,1.06624269485474,0.380856037139893,0.0,8.92723751068115,7.41192483901978,4.77054214477539,23.5489387512207,8.53961753845215,6.50168895721436,24.6641845703125,7.06827259063721,39.4386520385742,16.1209564208984,37.2999992370605,5.60057640075684,46.9925537109375,0.5,10.2873649597168,4.08029556274414,2.0,0.0,41.9925537109375,354.0,10.3335494995117,2.96027112007141,4.8248929977417,8.98092079162598,2.09733986854553,3.0,0.0,2.07258558273315,7.69778823852539,7.22001552581787,0.194334834814072,16.84375,1.0,10.2784471511841,5.74754571914673,0.0,1.0,1.0,-0.09685567766428,5.81717443466187,1.0,0.219913199543953,4.27081966400146,2454.02001953125,4.0,0.0181352011859417,2.60631012916565,0.923486530780792,1961.06262207031,0.733939111232758,9.12534141540527,-0.00550732528790832,2405.86889648438,3.32086515426636,0.0,45.0,3721.16259765625,-0.0188785586506128,16.7050762176514,0.167184934020042,4108.52294921875,943.0,0.0,2.56078720092773,3.0,0.492719799280167,3375.8896484375,6.67987442016602,1.25924348831177,0.0,10.3507375717163,0.0,14.9735403060913,0
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,1.0,80.0,10.0,2.0,8.79806613922119,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,5.08364915847778,2.67182993888855,0.5,16.7744693756104,3.58679866790771,0.666666686534882,17.3320922851562,2.59201455116272,23.9962768554688,11.4328746795654,20.2299995422363,1.69204354286194,26.6604595184326,0.5,7.77100372314453,1.06320285797119,0.0,0.0,23.3283672332764,203.0,6.52923965454102,0.447173774242401,0.936822950839996,5.8373966217041,0.253213882446289,0.0,0.0,0.396871775388718,1.21835017204285,4.43479299545288,0.091385506093502,12.4567470550537,,1.24099361896515,3.32569861412048,10.0,1.0,0.0,-0.0436969622969627,5.55765581130981,,0.0279508493840694,1.65226519107819,601.010009765625,0.0,-0.00435632048174739,2.6514048576355,0.772931098937988,1028.39196777344,0.116202265024185,16.6514511108398,0.0021397341042757,1187.21118164062,1.14184153079987,0.0,25.0,1619.15881347656,0.000201807095436379,9.06131935119629,0.20412415266037,1642.61169433594,412.0,,0.98144119977951,0.0,0.102062076330185,1304.64587402344,2.97590184211731,0.488641947507858,,4.71365213394165,2.0,5.68887901306152,0
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.4817841053009,0.0,0.5,16.8472099304199,1.70575821399689,0.0,10.6161994934082,0.910911679267883,15.6119384765625,5.98312759399414,33.1199989318848,0.556878983974457,11.7338438034058,0.25,3.78769373893738,0.264094859361649,0.0,1.0,8.2158145904541,54.0,3.37694931030273,0.0924375131726265,0.219908773899078,2.19858479499817,0.0,0.0,0.0,0.20412003993988,0.25135412812233,1.73736357688904,0.159899801015854,6.125,1.0,0.192774698138237,0.971404492855072,3.0,0.333333343267441,2.0,-0.115299142897129,2.51999998092651,0.0,0.0,0.451184451580048,88.0299987792969,0.0,0.0677288994193077,1.79999995231628,0.450983196496964,349.284240722656,0.0,2.38110160827637,-0.0390674099326134,370.818786621094,0.0,0.0,7.0,435.537506103516,0.00668775010854006,3.30192732810974,0.0833333358168602,292.399688720703,61.0,1.0,0.577350258827209,0.0,0.16666667163372,97.0791244506836,0.741581618785858,0.0,0.0,1.09341299533844,2.0,1.02022004127502,0
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,90.0,2.0,0.0,13.7544717788696,0.0,2.0,0.0144337564706802,0.0,5.0,0.0,1.54871988296509,0.0286596473306417,0.0,8.89717674255371,3.25366878509521,2.94168281555176,33.8215484619141,7.16955280303955,5.53954696655273,33.8517189025879,4.55974721908569,43.4697799682617,14.4662551879883,95.370002746582,3.38412761688232,41.4071273803711,0.444444447755814,8.8979959487915,1.54264938831329,0.0,2.0,41.7638168334961,266.0,8.19718456268311,0.986797273159027,1.90711963176727,5.50829362869263,0.517177760601044,1.0,0.0,1.44108521938324,2.66581845283508,4.7468409538269,0.543546617031097,17.0526313781738,0.0,2.37209272384644,3.09187316894531,1.0,0.800000011920929,2.0,-0.45906063914299,7.69526624679565,0.0,0.111803397536278,2.04244256019592,1258.06994628906,7.0,0.413914769887924,5.47919130325317,0.748925566673279,1001.29431152344,0.0577350258827209,0.646330416202545,-0.362432897090912,1111.78576660156,1.26112627983093,0.0,26.0,1464.86462402344,0.218080326914787,3.08086538314819,0.0680413842201233,1459.27624511719,720.0,0.0,1.91957592964172,0.0,0.155437618494034,1386.63256835938,3.01612949371338,0.16666667163372,3.0,4.7674298286438,3.0,5.52602338790894,0
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,36.0,4.0,2.0,5.30940103530884,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.200000002980232,0.0555555559694767,0.0,2.82136726379395,3.26598644256592,0.333333343267441,8.0,2.15470051765442,2.0,8.0,1.21823346614838,10.0,5.98312759399414,0.0,0.636894524097443,7.0,0.400000005960464,3.78769373893738,0.52578341960907,0.0,,2.0,58.0,3.3650438785553,0.111111111938953,0.38490018248558,2.30453038215637,0.0,0.0,,0.333333343267441,0.303561210632324,1.4267463684082,0.00292761926539242,6.125,,0.414672315120697,1.30473780632019,4.0,0.666666686534882,0.0,-0.00091627036454156,2.51999998092651,,0.0,0.333333343267441,268.0,2.0,-0.00011880823149113,1.79999995231628,0.541871786117554,392.244659423828,0.0,3.30192732810974,-2.99999337585177e-05,412.980255126953,0.0,0.0,7.0,491.501800537109,-0.00134500139392912,5.65685415267944,0.0833333358168602,330.009063720703,62.0,,0.577350258827209,0.0,0.16666667163372,89.550033569336,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,34.0,2.0,1.0,4.24221324920654,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,2.28479218482971,0.0,0.0,9.13445663452148,1.40420973300934,0.0,8.66446208953857,0.820497274398804,9.66446208953857,5.81999111175537,29.9599990844727,0.445679992437363,7.99655437469482,0.400000005960464,3.9318516254425,0.239010274410248,1.0,1.0,3.88555788993835,60.0,2.91228413581848,0.0489747859537601,0.137872412800789,2.30209517478943,0.0117121394723654,0.0,0.0,0.096225045621395,0.122014082968235,1.59538793563843,0.219635352492332,6.125,0.0,0.0806151106953621,1.10517168045044,4.0,0.666666686534882,3.0,-0.0921366959810257,3.11111116409302,1.0,0.0,0.348461717367172,113.019996643066,0.0,0.000681488832924515,1.79999995231628,0.762246966362,304.821563720703,0.0,4.94145393371582,-0.0765260607004166,321.233123779297,0.144337564706802,0.0,7.0,360.330718994141,0.0862133204936981,3.49413561820984,0.102062076330185,248.425170898438,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,80.5889587402344,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,32.0,0.0,0.0,6.69023466110229,6.0,5.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,4.026038646698,3.20884418487549,0.0,9.35998821258545,2.82661914825439,0.81649661064148,8.16618537902832,1.513019323349,8.33237075805664,7.11288404464722,26.0200004577637,0.893089532852173,6.16618537902832,0.428571432828903,4.27005577087402,0.5065096616745,0.0,0.0,5.16618537902832,87.0,3.24318218231201,0.263049721717834,0.16666667163372,1.63502776622772,0.160987630486488,1.0,0.0,0.235702261328697,0.117851130664349,0.979362547397614,0.0270459596067667,9.0,0.0,0.0833333358168602,0.567513883113861,0.0,0.75,0.0,-0.008552186191082,6.125,0.0,0.0,0.306186228990555,657.010009765625,2.0,-0.00479573383927345,8.0,0.477324694395065,397.029541015625,0.0,5.67623996734619,-0.000169157283380628,376.363250732422,0.20412415266037,1.0,6.0,357.642852783203,-5.81604672333924e-06,1.91925978660583,0.0,273.8193359375,114.0,0.0,0.40824830532074,0.0,0.0,218.594940185547,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,124.0,1.0,3.0,14.537260055542,7.0,7.0,0.134364366531372,0.5,4.0,0.0,1.06624269485474,0.409736037254333,0.0,8.8904914855957,7.41192483901978,4.77054214477539,23.5489387512207,8.50900459289551,6.50168895721436,24.6641845703125,7.13479328155518,39.4386520385742,16.1209564208984,37.2999992370605,5.82088851928711,46.9925537109375,0.5,10.2873649597168,4.30048274993896,1.0,0.0,41.9925537109375,354.0,10.3335494995117,3.12341356277466,4.80327558517456,8.98092079162598,2.20435452461243,2.0,0.0,2.03974747657776,7.94043684005737,7.22001552581787,0.196543991565704,16.84375,1.0,10.7882375717163,5.74754571914673,0.0,1.0,1.0,-0.0988880395889282,5.81717443466187,1.0,0.219913199543953,4.27081966400146,2454.02001953125,4.0,0.0151889445260167,2.60631012916565,0.942942321300507,1958.99682617188,0.725796043872833,9.12534141540527,-0.00609705271199346,2400.87768554688,3.32086515426636,0.0,45.0,3714.4404296875,0.00306482356972992,16.7050762176514,0.167184934020042,4100.34765625,943.0,0.0,2.56078720092773,4.0,0.492719799280167,3376.17309570312,6.67987442016602,1.25924348831177,0.0,10.3507375717163,0.0,14.9735403060913,0
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,52.0,0.0,0.0,7.84359455108643,8.0,7.0,0.0657229274511337,0.0,1.0,0.0,0.0,0.0464731268584728,0.5,5.02110719680786,1.9876092672348,0.5,13.5489377975464,3.49987840652466,0.288675129413605,12.9962759017944,2.34820222854614,16.1028366088867,8.81155490875244,26.2999992370605,1.58463072776794,10.9962759017944,0.444444447755814,5.8256983757019,0.894559383392334,0.0,0.0,8.66418361663818,166.0,4.63358497619629,0.503421604633331,0.301279574632645,3.26934242248535,0.317145675420761,1.0,0.0,0.176776692271233,0.404799103736877,2.4469358921051,0.2642782330513,10.0833330154419,0.0,0.290794104337692,1.47309613227844,0.0,0.800000011920929,1.0,-0.152339711785316,5.61224508285522,1.0,0.0,0.779862940311432,768.02001953125,1.0,0.0612950883805752,4.0,0.7557293176651,538.637634277344,0.0,8.07365989685059,-0.0332842506468296,562.342590332031,0.521553039550781,0.0,10.0,640.880310058594,-0.00712899630889297,5.1481785774231,0.201184466481209,458.829498291016,241.0,0.0,0.492799282073975,1.0,0.142258897423744,370.085113525391,0.777317047119141,0.0,1.0,1.12671315670013,0.0,0.904447615146637,0
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,58.0,5.0,2.0,8.09385776519775,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,1.60356748104095,0.0299263969063759,0.0,4.26829051971436,5.65763330459595,0.333333343267441,12.0,4.07613277435303,2.52982211112976,12.0,2.01241135597229,17.0,9.19023418426514,0.0,1.11920237541199,15.0,0.428571432828903,5.53702354431152,0.636488676071167,1.0,0.0,10.0,126.0,5.4919228553772,0.421832323074341,1.39140295982361,3.64884853363037,0.208075866103172,0.0,0.0,1.42955839633942,1.3194385766983,2.43672227859497,0.000915230135433376,10.0833330154419,,1.06422424316406,1.63807117938995,4.0,0.75,1.0,-6.11804280197248e-05,3.80622839927673,,0.25,1.19280898571014,652.0,3.0,-0.000313612486934289,2.77777767181396,0.781902611255646,751.80029296875,0.25,4.88359355926514,-7.96215899754316e-05,828.0185546875,0.721404492855072,0.0,15.0,1094.2109375,-3.20055914926343e-06,6.59753942489624,0.0833333358168602,922.826721191406,201.0,,1.71448707580566,0.0,0.100592233240604,574.133850097656,2.35468101501465,0.433012694120407,,2.63406991958618,2.0,2.49030327796936,1
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,58.0,5.0,1.0,8.15642642974854,0.0,2.0,0.0277777779847383,0.0,2.0,0.0,0.25,0.0284601077437401,0.0,4.61602067947388,3.85049629211426,0.333333343267441,14.1344566345215,2.88167333602905,0.942809045314789,13.8306474685669,2.15776062011719,16.9968338012695,9.6817979812622,20.3099994659424,1.35246288776398,17.9965553283691,0.5,6.31239175796509,0.663800001144409,1.0,,13.8303689956665,153.0,4.76563024520874,0.32429426908493,0.694576621055603,4.18418312072754,0.194792315363884,0.0,,0.282564043998718,0.872533082962036,3.0232264995575,0.215062648057938,11.0769233703613,,0.672693192958832,1.9181045293808,4.0,1.0,1.0,-0.0999526754021645,5.671875,,0.0,1.17389130592346,628.02001953125,4.0,-0.0127471759915352,3.0,0.715131878852844,716.533081054688,0.0372678004205227,7.58572816848755,0.0100571168586612,783.171875,0.831284165382385,0.0,17.0,975.334838867188,-0.0061690709553659,7.48614168167114,0.0833333358168602,934.811218261719,262.0,,0.537457466125488,0.0,0.107038088142872,641.571044921875,1.53323936462402,0.0833333358168602,,2.15059351921082,2.0,2.02712869644165,0
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,0.0,0.0,8.47704982757568,5.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.101565323770046,0.0,4.31587505340576,0.0,3.53277564048767,98.6506423950195,3.60897612571716,0.0,22.8036289215088,2.3549702167511,38.4410705566406,8.43072128295898,44.0200004577637,1.81652009487152,54.3312072753906,0.333333343267441,5.14706563949585,0.695075154304504,0.0,,75.5332565307617,99.0,4.55936288833618,0.465284466743469,1.22522139549255,3.78272390365601,0.0776064842939377,0.0,,0.706181764602661,1.95103788375854,2.47126626968384,0.246697813272476,9.09090900421143,,1.85537922382355,1.70471298694611,2.0,0.5,0.0,-0.02916538156569,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0739815384149551,1.9753086566925,0.556484639644623,792.205749511719,0.12677313387394,1.5,0.0212206728756428,884.969421386719,0.300789654254913,0.0,15.0,1152.01550292969,-0.0908070653676987,6.60385465621948,0.0555555559694767,1014.08013916016,148.0,,0.867978751659393,0.0,0.205950379371643,511.976257324219,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,40.0,0.0,0.0,5.16486310958862,6.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0237628296017647,0.25,2.65734648704529,1.09204828739166,0.5,10.5489377975464,1.70147967338562,0.70710676908493,9.99627590179443,1.05332136154175,12.3283681869507,6.69023466110229,29.4599990844727,0.610485792160034,10.3283681869507,0.400000005960464,4.3256983757019,0.348640233278275,0.0,,6.43865299224854,71.0,3.5460512638092,0.095593474805355,0.221646726131439,2.62234830856323,0.0314645655453205,0.0,,0.142576977610588,0.233575955033302,1.93051660060883,0.249281093478203,7.11111116409302,,0.194154977798462,1.33122432231903,4.0,0.666666686534882,0.0,-0.111612625420094,3.23966932296753,,0.0,0.534517824649811,217.020004272461,0.0,-0.0094042494893074,2.0,0.815709114074707,367.964691162109,0.0,3.53277564048767,-0.0589460916817188,393.156127929688,0.201184466481209,0.0,9.0,469.590850830078,0.088468424975872,5.11154460906982,0.0833333358168602,356.202514648438,88.0,,0.492799282073975,0.0,0.142258897423744,163.389038085938,0.83710366487503,0.0,,1.14665949344635,2.0,1.24013328552246,0
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,78.0,5.0,1.0,9.06154155731201,0.0,3.0,0.0963288396596909,0.5,1.0,0.0,0.0,0.142111405730247,0.0,5.69026041030884,1.78772068023682,0.333333343267441,23.3966674804688,4.74074220657349,1.0,25.5607891082764,3.52985572814941,33.0832710266113,10.8889055252075,60.3400001525879,2.32155704498291,31.1119251251221,0.5,7.10419034957886,1.43973910808563,0.0,,23.2678241729736,195.0,6.75954341888428,0.885969281196594,1.61278927326202,5.47542476654053,0.404000610113144,0.0,,0.800278306007385,1.89693927764893,4.00725889205933,0.27726799249649,11.484375,,1.98512732982635,2.59161996841431,4.0,1.0,0.0,-0.204911693930626,4.47258996963501,,0.0323152802884579,1.82472658157349,690.049987792969,3.0,0.158059909939766,2.39714622497559,0.729136943817139,1158.73913574219,0.188328251242638,6.77558326721191,-0.129307955503464,1340.94848632812,0.77901428937912,0.0,21.0,1882.26538085938,0.0369317010045052,5.98999404907227,0.155502110719681,1647.87585449219,355.0,,1.48803389072418,0.0,0.311004221439362,1295.595703125,3.31981921195984,0.622008442878723,,4.45655536651611,2.0,5.37926387786865,0
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,104.0,18.0,0.0,11.2396583557129,0.0,0.0,0.096225045621395,0.0,0.0,0.0,0.0,0.0645820200443268,0.0,7.01278305053711,0.0,1.5,26.4248828887939,5.30889177322388,0.0,29.1717700958252,4.12957859039307,40.4693145751953,13.8386526107788,26.8799991607666,3.02958607673645,44.4655914306641,0.5,9.81551551818848,2.12173843383789,0.0,0.0,39.7290725708008,270.0,8.3708267211914,1.11537158489227,1.62526738643646,7.4544734954834,0.69855123758316,0.0,0.0,0.624971270561218,2.43876361846924,6.17379140853882,0.122577577829361,14.9173555374146,0.0,2.93491411209106,5.00382280349731,15.0,1.0,0.0,-0.0313583686947823,6.84000015258789,1.0,0.0342497900128365,2.73919892311096,989.02001953125,0.0,-0.0252282340079546,3.12244892120361,0.709863722324371,1247.37170410156,0.220893666148186,26.958890914917,-0.00465832697227597,1464.16076660156,2.07395315170288,0.0,33.0,2039.94165039062,-5.28544915141538e-05,15.8594980239868,0.306186228990555,2194.0341796875,730.0,0.0,1.02923774719238,0.0,0.153093114495277,2042.57165527344,3.36784696578979,0.644337594509125,0.0,5.95037889480591,3.0,8.62758731842041,0
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,42.0,0.0,0.0,5.99570083618164,2.0,1.0,0.0294627826660872,0.0,1.0,0.0,0.0,0.0776018276810646,0.0,3.37585067749023,0.5,1.5,17.7927169799805,2.79478597640991,1.44224953651428,11.7826633453369,1.53946602344513,17.9725303649902,6.85337114334106,47.9099998474121,1.24931144714355,13.5682153701782,0.25,4.18154048919678,0.450355350971222,0.0,0.0,13.3348379135132,63.0,4.02262210845947,0.265319645404816,0.54144012928009,2.41421365737915,0.0,2.0,0.0,0.498079180717468,0.88539719581604,2.34933519363403,0.173901379108429,7.11111116409302,0.0,0.672627210617065,0.98559856414795,0.0,0.333333343267441,0.0,-0.139572754502296,2.72222232818604,0.0,0.0,0.696923434734344,289.040008544922,2.0,0.125052362680435,2.0,0.432220250368118,497.804565429688,0.0,0.0,-0.0976873189210892,540.083740234375,0.0,0.0,9.0,668.719604492188,0.025257021188736,2.0800838470459,0.0680413842201233,490.197021484375,84.0,1.0,0.866025388240814,1.0,0.20412415266037,241.670928955078,1.0,0.0,0.0,1.99578189849854,0.0,1.74740028381348,0
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,56.0,6.0,0.0,7.55681943893433,0.0,4.0,0.0320750139653683,0.16666667163372,0.0,0.0,0.0,0.0143443830311298,0.0,4.39920139312744,0.0,0.0,14.9089260101318,2.76981091499329,0.0,14.1627397537231,1.86117649078369,16.3289241790771,9.51866149902344,43.7000007629395,1.25023627281189,16.439302444458,0.428571432828903,6.380539894104,0.728397846221924,0.0,0.0,15.494553565979,140.0,4.73551988601685,0.274055242538452,0.47868886590004,3.6354284286499,0.128752455115318,0.0,,0.186338990926743,0.654509484767914,2.96289491653442,0.264175325632095,11.0769233703613,,0.622879862785339,2.20578551292419,5.0,0.75,0.0,-0.106471687555313,6.45333337783813,,0.0,1.06692659854889,628.030029296875,4.0,-0.132671967148781,3.70370364189148,0.846687376499176,673.212768554688,0.0372678004205227,12.5379114151001,0.17251355946064,731.050354003906,0.569035589694977,0.0,15.0,879.412658691406,-0.0158915109932423,4.58575630187988,0.102062076330185,837.394653320312,260.0,,0.333333343267441,0.0,0.0589255653321743,656.775146484375,0.942809045314789,0.0833333358168602,,1.56903564929962,1.0,1.96302914619446,0
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,1.0,42.0,0.0,0.0,5.56009769439697,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0837226435542107,0.0,3.46938872337341,2.00414514541626,0.0,9.77446937561035,2.73658227920532,0.0,9.33209228515625,1.94938743114471,12.9962759017944,6.74264049530029,20.2299995422363,1.28100478649139,10.9962759017944,0.400000005960464,4.26776695251465,0.869195580482483,0.0,0.0,4.33209180831909,67.0,3.72487378120422,0.239614069461823,0.61014986038208,2.91421365737915,0.0510310381650925,0.0,0.0,0.394917279481888,0.712205648422241,1.75888347625732,0.084070049226284,7.11111116409302,1.0,0.56450629234314,1.20710682868958,0.0,0.666666686534882,0.0,-0.0306271184235811,2.72222232818604,0.0,0.0559016987681389,0.478553384542465,369.010009765625,0.0,-0.0111814392730594,1.70414197444916,0.878797709941864,434.492340087891,0.0,7.73231601715088,-6.87151405145414e-05,472.402465820312,0.125,0.0,10.0,596.106140136719,-0.000154715919052251,0.0,0.0883883461356163,438.415893554688,84.0,0.0,0.926776707172394,0.0,0.150888353586197,151.304702758789,1.63388347625732,0.0,0.0,1.92049515247345,0.0,1.38388347625732,0
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,62.0,5.0,1.0,7.86949872970581,0.0,5.0,0.0879767164587975,0.0,0.0,0.0,0.0,0.0622089318931103,0.0,4.92002725601196,0.0,0.0,13.7199764251709,3.51174640655518,0.0,14.8309259414673,2.45862126350403,17.8309268951416,8.93287467956543,15.2700004577637,1.71087765693665,14.6923589706421,0.5,6.44948959350586,1.18979144096375,0.0,0.0,10.498556137085,174.0,5.24377393722534,0.49821862578392,0.491451144218445,4.11615657806396,0.287617295980453,0.0,1.0,0.275965005159378,0.647195637226105,3.31708836555481,0.166362881660461,9.55102062225342,0.0,0.686801135540009,2.63299322128296,5.0,1.0,0.0,-0.101951651275158,5.02422142028809,0.0,0.0,1.23148417472839,744.02001953125,5.0,-0.0570257753133774,3.0,0.585947334766388,756.440368652344,0.0,14.7579183578491,0.098121128976345,832.637878417969,0.833333313465118,0.0,14.0,1019.81597900391,-0.0235652197152376,4.74510288238525,0.20412415266037,855.038513183594,264.0,,0.40824830532074,0.0,0.144337564706802,602.770568847656,0.813052535057068,0.0,0.0,1.27903914451599,1.0,1.57908487319946,0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,6.20668458938599,0.0,0.0,0.0240562614053488,2.44179677963257,0.0,0.25,0.0,0.0322748608887196,0.0,3.14513397216797,0.0,2.38110160827637,17.592321395874,2.15909051895142,0.0,15.8783264160156,1.38682103157043,22.2062301635742,10.0080718994141,88.5100021362305,0.814142048358917,24.0925922393799,0.5,6.03658103942871,0.431473970413208,0.0,,22.7790622711182,119.0,5.60576343536377,0.156404346227646,0.497080266475677,4.13821697235107,0.0604724064469337,0.0,,0.259536743164062,0.537392854690552,3.31346035003662,0.196679979562759,11.0769233703613,,0.488930910825729,1.93341875076294,3.0,1.0,0.0,0.0265110768377781,4.48148155212402,,0.0,1.08348917961121,133.070007324219,0.0,-0.0533232837915421,2.47933888435364,0.738012313842773,475.940338134766,0.0503840893507004,2.38110160827637,-0.104437246918678,544.065551757812,0.54997193813324,0.0,19.0,721.124938964844,0.012575970031321,4.58575630187988,0.0680413842201233,680.466613769531,234.0,,1.13128232955933,0.0,0.146608799695969,436.848754882812,2.51677393913269,0.429300367832184,,3.77983808517456,3.0,4.35032272338867,0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,42.0,5.0,1.0,5.94329452514648,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0652223899960518,0.0,3.09365582466125,1.31037068367004,1.65096366405487,17.0727424621582,2.43216729164124,1.31037068367004,11.1179227828979,1.48328006267548,16.2358455657959,6.85337114334106,26.0200004577637,0.86726450920105,16.6781177520752,0.400000005960464,4.19837713241577,0.471084147691727,0.0,,8.06966018676758,67.0,3.87279200553894,0.177690327167511,0.641088485717773,2.86036610603333,0.0157485194504261,0.0,,0.413663417100906,0.640950441360474,1.81676292419434,0.0458443500101566,7.11111116409302,,0.670455992221832,1.33160018920898,3.0,0.666666686534882,0.0,-0.010837989859283,2.72222232818604,,0.0,0.504473328590393,217.020004272461,1.0,-0.0240701902657747,1.70414197444916,0.772790372371674,510.823852539062,0.0545544736087322,1.65096366405487,0.0139094227924943,554.21533203125,0.0680413842201233,1.0,10.0,694.37548828125,0.00115247489884496,5.85380077362061,0.0680413842201233,528.603393554688,84.0,,0.760079681873322,0.0,0.20412415266037,185.205307006836,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,10.0,1.0,0.0,2.27005553245544,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.977283895015717,1.41421353816986,0.0,4.77446889877319,0.371785014867783,0.0,3.33209204673767,0.096225045621395,2.33209204673767,3.41421365737915,17.0699996948242,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,2.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.137713983654976,4.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0556201115250587,3.0,1.0,0.0,0.0,37.0099983215332,0.0,-0.0122001171112061,4.0,0.894219398498535,81.6017379760742,0.0,1.0,-0.00103676482103765,64.2808227539062,0.0,0.0,1.0,38.6713829040527,0.0,0.0,0.0,14.9384889602661,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,46.0,6.0,0.0,5.02032470703125,0.0,0.0,0.0277777779847383,0.721124768257141,0.0,0.0,0.0,0.0248451996594667,0.0,2.63372921943665,0.0,0.333333343267441,12.6833953857422,1.77350759506226,0.0,11.6052093505859,1.06052780151367,15.4352073669434,7.56047773361206,54.3699989318848,0.574348509311676,13.3249225616455,0.5,4.69837713241577,0.346924364566803,0.0,,7.8266453742981,88.0,4.26396894454956,0.112043373286724,0.276023805141449,3.00332260131836,0.0202860198915005,0.0,,0.186338990926743,0.230874732136726,1.95252978801727,0.112610802054405,8.10000038146973,,0.199774220585823,1.44913530349731,4.0,1.0,0.0,-0.0143555505201221,3.40828394889832,,0.0,0.919957399368286,135.039993286133,0.0,-0.0114610809832811,2.28571438789368,0.754790723323822,365.423767089844,0.0124225998297334,3.30192732810974,7.14058623998426e-05,399.888641357422,0.19245009124279,0.0,11.0,491.731048583984,-0.0347363166511059,5.65685415267944,0.0833333358168602,380.137878417969,120.0,,0.788675129413605,0.0,0.131445854902267,167.102127075195,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,90.0,11.0,2.0,9.29710578918457,2.0,1.0,0.080686129629612,0.0,0.0,0.0,0.0,0.0867257416248322,0.25,5.68246126174927,0.0,5.08567523956299,18.5489387512207,4.1406364440918,0.0,19.9962768554688,2.99884247779846,27.9925518035889,11.6649255752563,26.2999992370605,2.12662243843079,28.6567363739014,0.444444447755814,8.343337059021,1.49530744552612,0.0,0.0,23.7670211791992,259.0,7.3152494430542,0.779245018959045,0.842227101325989,6.2953028678894,0.480264037847519,1.0,0.0,0.382821500301361,1.13913536071777,5.40602111816406,0.272335708141327,12.055401802063,0.0,1.33568215370178,4.47794342041016,9.0,0.800000011920929,0.0,-0.0794417187571526,5.32544374465942,1.0,0.0,2.79184579849243,689.02001953125,0.0,-0.0433403067290783,2.55999994277954,0.524896502494812,1063.77868652344,0.0656214579939842,12.5060062408447,-0.104579694569111,1245.64038085938,2.03778409957886,0.0,26.0,1713.26086425781,0.0907880291342735,16.5180625915527,0.240950956940651,1672.50402832031,500.0,0.0,0.871785044670105,1.0,0.332161635160446,1278.41625976562,2.28752446174622,0.247599765658379,1.0,3.82268643379211,3.0,5.43558216094971,0
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,64.0,0.0,0.0,7.81402587890625,4.0,4.0,0.131094351410866,0.0,3.0,0.0,0.94494080543518,0.397825986146927,0.0,4.72052669525146,3.88832259178162,0.0,11.7744693756104,4.92969131469727,1.19055080413818,12.6641836166382,3.535888671875,21.9925518035889,8.11288452148438,9.22999954223633,2.74410462379456,16.6641845703125,0.25,5.01938533782959,1.95548141002655,0.0,0.0,7.0,82.0,5.75029182434082,1.28845119476318,2.41060328483582,4.18026924133301,0.31605926156044,1.0,0.0,1.51357626914978,3.5973014831543,3.5172643661499,0.154349341988564,7.63888883590698,0.0,4.37629842758179,2.52887463569641,0.0,0.333333343267441,0.0,-0.0509550981223583,2.02500009536743,0.0,0.219913199543953,1.71241521835327,790.010009765625,3.0,-0.0452691540122032,1.11111116409302,0.664965629577637,716.281799316406,0.262188702821732,3.30192732810974,0.0132318278774619,853.23583984375,0.441768229007721,0.0,16.0,1303.12097167969,0.00581775000318885,2.82842707633972,0.174230858683586,1003.68017578125,128.0,0.0,2.12159109115601,0.0,0.609807968139648,359.346008300781,3.25685596466064,0.348461717367172,1.0,5.35204410552979,0.0,6.70903396606445,0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.0206446647644,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.67698907852173,0.0,0.333333343267441,16.0727424621582,1.98798704147339,0.0,10.1179227828979,1.12198138237,14.2358455657959,5.98312759399414,26.0200004577637,0.588768482208252,11.2358455657959,0.400000005960464,3.78769373893738,0.440440118312836,0.0,,4.11792278289795,58.0,3.3650438785553,0.095069095492363,0.329329013824463,2.30453038215637,0.0,0.0,,0.285207271575928,0.259733587503433,1.4267463684082,0.0410009883344173,6.125,,0.316126346588135,1.30473780632019,4.0,0.666666686534882,0.0,-0.0123502882197499,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00201437715440989,1.79999995231628,0.606096148490906,411.37646484375,0.0,3.30192732810974,-0.0010634494246915,436.046875,0.0,1.0,7.0,513.993774414062,-0.0180799681693316,5.65685415267944,0.0833333358168602,341.955291748047,62.0,,0.577350258827209,0.0,0.16666667163372,91.2741775512695,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,108.0,0.0,0.0,15.0751514434814,14.0,2.0,0.0641500279307365,3.0,2.0,0.0,9.99999971718069e-10,0.0453609228134155,0.0,8.6498966217041,0.000374490773538128,4.76220293421648e-06,34.9456062316895,6.28520107269287,0.000192224906641059,34.5579681396484,2.80100440979004,35.3115539550781,19.2946815490723,135.020004272461,1.97175669670105,18.3323707580566,0.999000012874603,11.5753870010376,1.12847018241882,0.0,0.0,14.664740562439,755359680.0,11.2671699523926,0.429300367832184,0.643950521945953,5.0589656829834,0.195478409528732,2.0,0.0,0.977966368198395,0.879652798175812,4.17901706695557,0.323518097400665,25.0,,0.755724489688873,2.90913558006287,10.0,999.0009765625,0.0,-0.224597156047821,14.1066665649414,,0.0289036650210619,1.19104409217834,2104.07006835938,2.0,0.0631789118051529,20.1666660308838,,1184.41479492188,0.0,0.0,-0.000317534140776843,1223.78674316406,0.638071179389954,2.0,18.0,1440.08154296875,-2.29255383601412e-05,0.00104044668842107,0.20412415266037,976.680969238281,199999995904.0,,3.22474479675293,0.0,0.144337564706802,662.45751953125,1.28445708751678,0.0,,2.08377695083618,2.0,2.18682599067688,0
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,1.0,28.0,0.0,0.0,5.2232346534729,4.0,3.0,0.0,0.0,1.0,0.0,0.16666667163372,0.0,0.0,2.95090413093567,3.13459134101868,0.0,8.77446937561035,1.82469296455383,0.70710676908493,7.33209180831909,1.02350127696991,7.66418409347534,6.40577745437622,20.2299995422363,0.480806648731232,6.66418409347534,0.5,3.80806040763855,0.252274721860886,0.0,0.0,4.33209180831909,63.0,2.65564846992493,0.0589255653321743,0.117254346609116,1.74740028381348,0.0,1.0,0.0,0.0912870913743973,0.082911342382431,0.75670999288559,0.094791166484356,8.0,1.0,0.0719958618283272,0.492799282073975,0.0,1.0,0.0,-0.0441078767180443,5.14285707473755,0.0,0.0,0.144337564706802,305.010009765625,1.0,-0.00416907155886292,5.0,0.688158929347992,290.268768310547,0.0,3.14734530448914,0.000961047306191176,275.775817871094,0.0,0.0,6.0,262.779266357422,-7.76457018218935e-05,2.55577230453491,0.0,206.448318481445,76.0,0.0,0.288675129413605,0.0,0.0,133.453216552734,0.492799282073975,0.0,0.0,0.348461717367172,0.0,0.288675129413605,0
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,30.0,4.0,0.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.27048087120056,1.3731781244278,0.0,7.35998821258545,1.47111880779266,1.0,7.33237028121948,0.812775373458862,8.49855613708496,5.11288404464722,12.8900003433228,0.448139190673828,5.16618537902832,0.25,3.3938467502594,0.247659906744957,0.0,1.0,1.0,45.0,2.74318218231201,0.0496903993189335,0.149071201682091,1.89384686946869,0.0,0.0,0.0,0.129099443554878,0.129099443554878,1.30671286582947,0.0781575813889503,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,1.0,-0.0330635271966457,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,-0.0143486289307475,1.5,0.526324093341827,283.827911376953,0.0,3.96540641784668,0.00725735398009419,291.889862060547,0.0,0.0,5.0,324.106719970703,0.0010760105215013,2.14913988113403,0.102062076330185,196.17121887207,42.0,0.0,0.288675129413605,0.0,0.102062076330185,34.564151763916,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,24.0,2.0,0.0,4.30058479309082,2.0,1.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,2.22452545166016,2.80396580696106,0.0,7.77446889877319,1.32742726802826,0.81649661064148,6.33209180831909,0.680234611034393,6.66418409347534,5.69867038726807,20.2299995422363,0.266985684633255,5.66418409347534,0.400000005960464,3.30806040763855,0.0680413842201233,2.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.135393664240837,1.47839784622192,0.0,1.0,0.0,0.105409257113934,0.086066298186779,0.696923434734344,0.0842875465750694,7.0,1.0,0.0304290316998959,0.20412415266037,0.0,0.666666686534882,2.0,-0.0277638174593449,4.16666650772095,0.0,0.0,0.0,214.009994506836,0.0,-0.0198554992675781,3.83999991416931,0.655468165874481,268.202178955078,0.0,1.65096366405487,0.00437680585309863,251.338256835938,0.0,0.0,5.0,237.211700439453,0.00108757987618446,2.38110160827637,0.0,174.381042480469,50.0,0.0,0.288675129413605,0.0,0.0,92.3272857666016,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,2
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,52.0,0.0,0.0,7.87793493270874,4.0,3.0,0.0680413842201233,0.0,3.0,0.0,0.721124768257141,0.137754127383232,0.0,4.78990936279297,2.88884544372559,3.14734530448914,11.7744693756104,4.39344358444214,4.83966255187988,11.3320922851562,2.98719000816345,15.6641836166382,8.43072128295898,20.2299995422363,2.15188241004944,14.9962759017944,0.5,5.10906076431274,1.3444105386734,0.0,0.0,11.3283681869507,95.0,4.80337953567505,0.915320217609406,1.52066850662231,3.35415959358215,0.174703046679497,4.0,0.0,0.863500475883484,1.88056206703186,2.6792049407959,0.0752622708678246,9.09090900421143,1.0,1.93211650848389,1.46274888515472,0.0,1.0,0.0,-0.0240425206720829,3.59999990463257,0.0,0.0,1.04373681545258,851.010009765625,3.0,-0.0120851658284664,2.21453285217285,0.769012808799744,642.672729492188,0.179115906357765,1.65096366405487,-0.00141777843236923,708.489624023438,0.196418553590775,0.0,14.0,915.533935546875,-8.63958412082866e-05,6.83080291748047,0.0680413842201233,795.748779296875,150.0,0.0,0.993793487548828,0.0,0.175366476178169,469.149505615234,1.83847367763519,0.232307806611061,0.0,2.72335362434387,0.0,2.77096581459045,0
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,78.0,11.0,1.0,8.53779315948486,0.0,0.0,0.0598527938127518,0.25,0.0,0.0,0.0,0.0406558699905872,0.0,4.8824610710144,0.0,3.14734530448914,17.9089260101318,3.28810834884644,0.0,17.9965553283691,2.13614797592163,24.0482978820801,11.3804693222046,52.8199996948242,1.3477668762207,23.6572933197021,0.444444447755814,7.7708568572998,0.817752182483673,0.0,,20.4869499206543,238.0,6.64261770248413,0.30809023976326,0.489169985055923,5.33859014511108,0.158401027321815,0.0,,0.261254101991653,0.573345720767975,4.31372308731079,0.190775126218796,12.4567470550537,,0.55139684677124,3.08332085609436,9.0,0.800000011920929,1.0,-0.0956459268927574,6.07438039779663,,0.0,1.59447717666626,544.030029296875,0.0,0.0347440615296364,3.49519896507263,0.50982791185379,886.784606933594,0.0330676548182964,10.1548261642456,-0.0913020819425583,994.983459472656,0.992761492729187,0.0,21.0,1272.59228515625,0.0721845552325249,11.4499855041504,0.185395404696465,1175.03601074219,459.0,,0.811611413955688,1.0,0.203614637255669,901.506713867188,1.87561523914337,0.19245009124279,,2.97497844696045,3.0,3.57279539108276,0
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,68.0,8.0,2.0,7.55161428451538,0.0,0.0,0.0569202154874802,0.0,0.0,0.0,0.0,0.0284601077437401,0.0,4.37522268295288,0.0,2.38110160827637,15.1344566345215,2.93103837966919,0.0,15.6644620895386,1.97848701477051,19.9965553283691,9.8031187057495,29.9599990844727,1.25948309898376,19.4945526123047,0.5,6.87700986862183,0.787653148174286,0.0,1.0,15.494553565979,183.0,5.65529680252075,0.30060750246048,0.461675941944122,4.78679990768433,0.165538117289543,0.0,0.0,0.217697709798813,0.561244547367096,3.70480060577393,0.203898578882217,10.5155553817749,,0.575930237770081,2.8459792137146,9.0,1.0,2.0,-0.0811159685254097,5.18559551239014,,0.0,1.33883595466614,394.019989013672,0.0,-0.00405489234253764,2.75,0.775291204452515,774.247985839844,0.0340206921100616,11.3306121826172,0.0195363946259022,870.599670410156,0.916116058826447,0.0,18.0,1105.59887695312,-0.0962758138775826,11.1108913421631,0.20412415266037,1009.05926513672,307.0,,0.52578341960907,1.0,0.117851130664349,740.564514160156,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,46.0,5.0,1.0,5.57311105728149,0.0,0.0,0.0277777779847383,0.5,1.0,0.0,0.0,0.0402003787457943,0.0,2.91012239456177,1.51967132091522,0.5,11.9089260101318,2.09611320495605,1.15470051765442,11.2731170654297,1.21247494220734,14.7710237503052,7.56047773361206,34.1399993896484,0.741532921791077,12.660737991333,0.400000005960464,4.69837713241577,0.424194931983948,0.0,,8.66073799133301,80.0,4.27587413787842,0.137053743004799,0.363750547170639,2.91976571083069,0.037854228168726,0.0,,0.278470069169998,0.382940888404846,2.08652830123901,0.0582411661744118,8.10000038146973,,0.361588805913925,1.57210290431976,4.0,0.666666686534882,0.0,-0.000891415576916188,3.40828394889832,,0.0,0.603098630905151,199.029998779297,1.0,-0.0195172075182199,2.28571438789368,0.514082014560699,410.741973876953,0.0124225998297334,3.53277564048767,-0.00891489256173372,447.344329833984,0.328532844781876,0.0,11.0,551.369934082031,0.00704909535124898,5.11154460906982,0.0833333358168602,429.299224853516,117.0,,0.788675129413605,0.0,0.131445854902267,218.361679077148,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,20.0,0.0,0.0,3.32842707633972,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.20710682868958,0.0,0.0,5.35998821258545,1.45710682868958,0.0,5.33237028121948,0.95710676908493,5.33237028121948,3.5355339050293,12.8900003433228,0.625,0.0,0.0,2.5,0.0,0.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.0641189962625504,3.20000004768372,0.0,0.0,0.0,0.0,0.0,0.0,-0.0346897058188915,1.44000005722046,0.0,0.0,0.0,176.009994506836,2.0,0.00263020768761635,0.639999985694885,0.276457011699677,181.34294128418,0.0,4.24264049530029,0.0,181.298812866211,0.0,0.0,0.0,181.260498046875,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,46.0,5.0,1.0,5.89050817489624,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0531942546367645,0.0,3.06726241111755,0.0,1.65096366405487,18.4327297210693,2.27981162071228,0.0,12.2841081619263,1.37088894844055,17.4020309448242,7.56047773361206,49.810001373291,0.797429203987122,16.7344017028809,0.400000005960464,4.73638200759888,0.511216402053833,0.0,,11.7620182037354,80.0,4.06383609771729,0.150086522102356,0.493184357881546,3.14904141426086,0.0282671600580215,0.0,,0.344484359025955,0.503057897090912,2.21913194656372,0.141130000352859,8.10000038146973,,0.55524343252182,1.67126762866974,3.0,0.666666686534882,0.0,-0.0284731406718493,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,-0.00796394236385822,1.99111115932465,0.635210514068604,527.452514648438,0.0240562614053488,2.62074136734009,-0.0369851142168045,579.319946289062,0.212378948926926,1.0,12.0,727.70849609375,-0.0381207205355167,7.48569059371948,0.0680413842201233,596.498962402344,115.0,,0.6910440325737,0.0,0.184195280075073,278.683288574219,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,34.0,0.0,0.0,5.8164963722229,0.0,0.0,0.0,0.0,4.0,0.0,2.12132024765015,0.0,0.5,2.61237239837646,0.0,0.0,9.54893779754639,2.70601606369019,1.75476539134979,7.99627590179443,0.449914962053299,12.434928894043,6.78445720672607,26.2999992370605,0.431186228990555,5.33209180831909,0.5,3.41650223731995,0.0,0.0,0.0,6.99627590179443,45.0,4.15863132476807,0.0,0.347852885723114,1.0206207036972,0.0,0.0,0.0,1.19570577144623,0.65824830532074,1.22474491596222,0.262800455093384,8.0,0.0,0.268728733062744,0.0,0.0,1.0,1.0,-0.147773697972298,2.51999998092651,1.0,0.20412415266037,0.0,305.019989013672,4.0,0.0218530427664518,7.19999980926514,0.867277026176453,285.093475341797,0.0,0.0,0.00903296656906605,283.114807128906,0.0,0.0,5.0,345.736572265625,-0.0145125342532992,0.0,0.0,174.611709594727,66.0,0.0,1.96890842914581,1.0,0.0,157.377151489258,0.81649661064148,0.0,1.0,2.04124140739441,0.0,1.0206207036972,0
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,72.0,10.0,2.0,7.02705049514771,0.0,0.0,0.114481121301651,0.0,0.0,0.0,0.0,0.135509967803955,0.0,4.31294870376587,0.0,4.24264049530029,13.7744693756104,3.0943808555603,0.0,15.6641836166382,2.28420662879944,22.3283672332764,8.67336177825928,13.1400003433228,1.67476642131805,20.3283672332764,0.333333343267441,6.44948959350586,1.14431822299957,0.0,0.0,13.6641836166382,144.0,5.65248489379883,0.572757482528687,0.63502824306488,5.09118461608887,0.342233896255493,0.0,0.0,0.262188702821732,0.946447789669037,4.57416725158691,0.116519190371037,8.31999969482422,0.0,1.06214082241058,3.82056403160095,8.0,0.5,0.0,-0.0506212674081326,3.2925169467926,0.0,0.0,2.41376352310181,373.010009765625,0.0,-0.0132126193493605,1.33333337306976,0.688163578510284,810.416870117188,0.0548540242016315,9.71420001983643,0.00429434049874544,967.120849609375,1.75953793525696,0.0,19.0,1378.9345703125,0.00116050860378891,13.1604700088501,0.388888895511627,1187.46081542969,219.0,0.0,0.605498850345612,0.0,0.606913268566132,757.345520019531,1.78323984146118,0.191638320684433,0.0,3.26907587051392,0.0,4.51325750350952,0
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,68.0,3.0,2.0,9.68426895141602,3.0,3.0,0.0441941730678082,0.0,4.0,0.0,1.3747296333313,0.158098042011261,0.0,5.32191467285156,5.93121337890625,1.31037068367004,14.7744693756104,4.87542581558228,4.37765836715698,14.3320922851562,3.027174949646,20.6641845703125,10.7675848007202,17.0699996948242,2.21103620529175,19.3320922851562,0.428571432828903,6.43235731124878,1.20450508594513,2.0,0.0,15.3320922851562,153.0,6.43578386306763,0.852577865123749,1.89396524429321,4.22625827789307,0.194149136543274,0.0,0.0,1.32390344142914,2.82041382789612,3.22459936141968,0.128190889954567,12.0714282989502,0.0,2.93214631080627,1.96971929073334,0.0,0.75,0.0,-0.0316778309643269,4.67999982833862,1.0,0.176776692271233,1.6204639673233,974.010009765625,4.0,-0.0346379764378071,3.27272725105286,0.831268906593323,953.084106445312,0.225261896848679,4.20685720443726,-0.00588914006948471,1072.49426269531,0.426967412233353,0.0,19.0,1463.72277832031,0.00429035071283579,6.53404712677002,0.0589255653321743,1352.49011230469,301.0,0.0,1.81227850914001,3.0,0.218443363904953,930.196899414062,2.77725625038147,0.367851138114929,0.0,4.19459772109985,0.0,4.70335006713867,0
InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,116.0,18.0,0.0,12.4644031524658,0.0,0.0,0.096225045621395,0.0,0.0,0.0,0.0,0.039283711463213,1.5,7.44041633605957,0.0,0.75,31.7482891082764,5.02131128311157,0.0,35.7372817993164,3.20756149291992,44.3758850097656,15.9599733352661,54.5699996948242,2.20061659812927,44.454418182373,0.5,11.2348947525024,1.40095007419586,0.0,0.0,46.4469680786133,389.0,9.9351406097412,0.587364912033081,0.578200161457062,7.51865768432617,0.358336418867111,0.0,0.0,0.386789679527283,0.863860070705414,6.51456165313721,0.483807504177094,17.8111991882324,0.0,0.894126117229462,5.06800699234009,15.0,1.0,0.0,-0.506972551345825,8.90909099578857,1.0,0.0186432246118784,2.78458404541016,1094.05004882812,0.0,0.454294919967651,5.78566741943359,0.989524841308594,1091.63464355469,0.0,21.5464973449707,-0.156585097312927,1224.14074707031,2.01636552810669,0.0,30.0,1567.36572265625,-0.0672247484326363,11.8764972686768,0.306186228990555,1456.13562011719,1204.0,0.0,1.5391491651535,0.0,0.216506347060204,1382.84252929688,2.34442329406738,0.0,3.0,4.48149061203003,3.0,5.86603355407715,0
InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.95526051521301,0.0,0.333333343267441,23.4255065917969,2.30930733680725,0.0,11.9034748077393,1.30749583244324,17.8069496154785,5.98312759399414,0.0,0.681525647640228,14.8069496154785,0.400000005960464,3.78769373893738,0.59917026758194,0.0,0.0,5.90347480773926,58.0,3.3650438785553,0.125988155603409,0.436435788869858,2.30453038215637,0.0,0.0,,0.377964466810226,0.344206035137177,1.4267463684082,0.0509229935705662,6.125,,0.499412149190903,1.30473780632019,4.0,0.666666686534882,0.0,-0.0152897946536541,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.00233003846369684,1.79999995231628,0.556506454944611,452.600219726562,0.0,3.30192732810974,-0.00136178592219949,480.79052734375,0.0,0.0,7.0,564.630737304688,-0.0231314580887556,5.65685415267944,0.0833333358168602,375.508026123047,62.0,,0.577350258827209,0.0,0.16666667163372,101.468994140625,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,38.0,0.0,0.0,7.8111743927002,8.0,9.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.02333450317383,2.17015647888184,0.0,11.7744693756104,3.1984806060791,0.0,10.3320922851562,2.01166725158691,9.33209228515625,8.3639612197876,20.2299995422363,1.24568688869476,8.33209228515625,0.5,5.41421365737915,0.755833625793457,0.0,0.0,7.33209180831909,150.0,3.47487378120422,0.446066737174988,0.0,2.20710682868958,0.252916812896729,0.0,0.0,0.0,0.0,1.38388347625732,0.0834003686904907,11.0,1.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0336307436227798,10.0,0.0,0.0,0.515165030956268,914.010009765625,2.0,-0.00744553282856941,10.0,0.385642975568771,474.577545166016,0.0,13.1851243972778,-0.000603174732532352,450.597717285156,0.301776707172394,0.0,8.0,410.388275146484,-2.04328189283842e-05,0.0,0.0,361.430480957031,220.0,0.0,0.0,0.0,0.0,308.383331298828,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,50.0,5.0,1.0,7.04854726791382,0.0,0.0,0.0240562614053488,0.0,3.0,0.0,0.655185341835022,0.0436981171369553,0.0,3.46876192092896,2.43318581581116,2.38110160827637,12.5489377975464,2.28753328323364,3.80744242668152,12.3283681869507,1.67422485351562,15.3283681869507,8.26758480072021,18.4599990844727,1.03659951686859,16.9925518035889,0.5,5.29122352600098,0.493026673793793,0.0,,11.4386529922485,97.0,4.12667608261108,0.18955272436142,0.609068870544434,3.68572473526001,0.0749630704522133,0.0,,0.242851123213768,0.751061797142029,2.70473051071167,0.300519555807114,9.09090900421143,,0.641962587833405,1.62027525901794,3.0,1.0,0.0,-0.169532507658005,4.13265323638916,,0.0,0.786432921886444,419.019989013672,1.0,0.0200326517224312,1.9753086566925,0.996261537075043,530.377807617188,0.0589255653321743,2.38110160827637,-0.0629015788435936,581.922058105469,0.406526267528534,0.0,15.0,744.264831542969,0.139449030160904,4.58575630187988,0.0680413842201233,696.878234863281,150.0,,0.52578341960907,0.0,0.164266422390938,385.235687255859,1.63915002346039,0.19245009124279,,2.42161870002747,3.0,2.66466617584229,0
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,74.0,5.0,1.0,10.5696802139282,4.0,5.0,0.0240562614053488,0.0,2.0,0.0,0.100000001490116,0.0335307456552982,0.365148365497589,6.0746898651123,3.5966112613678,1.65096366405487,19.3234062194824,3.93726968765259,1.23050880432129,18.6604595184326,2.57922148704529,21.9925518035889,12.5102252960205,35.5299987792969,1.58769059181213,24.0991134643555,0.5,8.31239128112793,0.991406619548798,1.0,,20.6567363739014,303.0,6.21862268447876,0.489290118217468,0.423181384801865,5.02865123748779,0.264237940311432,0.0,,0.214076176285744,0.515020430088043,3.68484449386597,0.436508595943451,15.0588235855103,,0.534224450588226,2.81112456321716,3.0,1.0,1.0,-0.213224649429321,9.0,,0.0,1.81620156764984,1097.03002929688,2.0,-0.0571882985532284,5.44444465637207,0.769331514835358,841.335021972656,0.0138888889923692,10.111554145813,0.15274803340435,905.096130371094,1.08299374580383,0.0,21.0,1090.64880371094,-0.191196873784065,8.7603759765625,0.0680413842201233,1072.39001464844,618.0,,0.537457466125488,0.0,0.144337564706802,856.695251464844,1.43631136417389,0.0833333358168602,,2.10492348670959,3.0,2.62386274337769,0
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,24.0,0.0,0.0,5.05600070953369,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.37062120437622,0.0,0.0,29.9127292633057,3.28936100006104,0.0,11.1873044967651,0.537852883338928,36.3255653381348,5.207106590271,20.2299995422363,0.0,11.7959566116333,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.609867811203003,1.06066012382507,0.0,0.0,0.0,2.09263730049133,0.230508372187614,0.0,0.239392504096031,6.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0809684842824936,1.63265311717987,0.0,0.515432417392731,0.0,34.0400009155273,2.0,-0.111551217734814,5.33333349227905,0.610322952270508,309.586181640625,0.0,0.0,0.0728234425187111,307.542694091797,0.0,0.0,3.0,328.031677246094,0.0,0.0,0.0,96.158592224121,28.0,3.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,6.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,7.74374914169312,0.0,0.0,2.71997618675232,0.0,1.35998809337616,2.70710682868958,38.3800010681152,0.0,0.0,0.999000012874603,1.41421353816986,0.0,0.0,0.0,0.0,-294967296.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00289858062751591,9.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,-0.00120552268344909,12.0,0.0,0.0,0.0,4.03999996185303,0.0,-0.000243767673964612,,,32.0300483703613,0.0,0.0,0.0,22.0020027160645,0.0,1.0,0.0,9.55810642242432,0.0,0.0,0.0,0.0,3000000000.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,68.0,5.0,1.0,7.12933444976807,0.0,0.0,0.020833333954215,2.25160002708435,1.0,0.25,0.0,0.0487841814756393,0.0,3.55581760406494,0.70710676908493,3.53277564048767,18.592321395874,2.64462018013,1.94196712970734,16.8783264160156,1.67264795303345,24.2062301635742,10.8783149719238,88.5100021362305,0.986880838871002,25.8712196350098,0.333333343267441,6.43042802810669,0.590907156467438,0.0,,22.5624942779541,134.0,6.2197732925415,0.237114802002907,0.71903783082962,4.62147760391235,0.0840884298086166,0.0,,0.413860201835632,0.770713925361633,3.19825744628906,0.183328747749329,12.0714282989502,,0.854152739048004,2.52186107635498,2.0,0.5,0.0,0.00673824455589056,4.67999982833862,,0.0,1.48944389820099,218.070007324219,1.0,-0.0202541593462229,2.75,0.484951496124268,569.2880859375,0.0698895081877708,0.5,-0.0452435165643692,654.679321289062,0.650820195674896,0.0,21.0,891.355834960938,-0.0438991710543633,5.11154460906982,0.0555555559694767,853.014221191406,286.0,,1.39756846427917,0.0,0.17526113986969,567.191162109375,3.07431793212891,0.517399609088898,,3.72613835334778,4.0,5.50993871688843,0
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,34.0,1.0,0.0,4.92996120452881,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0395284704864025,0.0,3.13071346282959,0.0,0.0,9.13445663452148,2.22688794136047,0.0,8.719651222229,1.57213497161865,9.66446208953857,5.81999111175537,32.5900001525879,1.05989062786102,7.99655437469482,0.400000005960464,3.9318516254425,0.712844133377075,0.0,0.0,3.83036923408508,60.0,2.91228413581848,0.129056945443153,0.208113878965378,2.30209517478943,0.0353553406894207,0.0,0.0,0.111803397536278,0.238415777683258,1.59538793563843,0.0232657622545958,6.125,1.0,0.208113878965378,1.10517168045044,0.0,0.666666686534882,0.0,0.0058974833227694,3.11111116409302,0.0,0.0,0.348461717367172,305.019989013672,0.0,-0.0105061186477542,1.79999995231628,0.777084589004517,348.385192871094,0.0,6.08364343643188,-0.00612894864752889,365.611114501953,0.144337564706802,0.0,7.0,411.458740234375,-0.000845108355861157,3.04182171821594,0.102062076330185,284.576232910156,64.0,0.0,0.20412415266037,1.0,0.0721687823534012,92.2054672241211,0.492799282073975,0.0,0.0,0.594861328601837,0.0,0.492799282073975,0
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,30.0,0.0,0.0,6.52709770202637,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.11535501480103,2.07099652290344,0.0,9.35998821258545,2.55644202232361,0.0,8.16618537902832,1.55767750740051,7.16618537902832,6.94974756240845,26.0200004577637,0.924667656421661,6.16618537902832,0.5,4.41421365737915,0.528838753700256,0.0,0.0,5.16618537902832,96.0,2.76776695251465,0.285557121038437,0.0,1.70710682868958,0.139419376850128,0.0,0.0,0.0,0.0,1.03033006191254,0.0296331718564034,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0120891109108925,8.0,0.0,0.0,0.338388353586197,657.010009765625,2.0,-0.00252518872730434,8.0,0.757947742938995,381.587432861328,0.0,9.33325862884521,-0.000196016044355929,354.840148925781,0.176776692271233,1.0,6.0,312.679534912109,-6.19201682638959e-06,0.0,0.0,263.27392578125,120.0,0.0,0.0,0.0,0.0,210.947860717773,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,30.0,5.0,1.0,4.38675117492676,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0320750139653683,0.0,2.41068363189697,1.85053586959839,0.0,7.0,1.65470051765442,1.0,7.0,0.940455734729767,8.0,5.11288404464722,0.0,0.534377872943878,5.0,0.25,3.3938467502594,0.303561210632324,0.0,,1.0,45.0,2.74318218231201,0.0641500279307365,0.19245009124279,1.89384686946869,0.0,0.0,,0.16666667163372,0.16666667163372,1.30671286582947,0.00145821506157517,5.14285707473755,,0.128300055861473,0.901047587394714,5.0,0.333333343267441,0.0,-0.000488055811729282,2.34375,,0.0,0.20412415266037,183.0,1.0,-0.000225165713345632,1.5,0.517741560935974,310.962677001953,0.0,6.08364343643188,-1.5397899915115e-05,320.438293457031,0.0,,5.0,355.858245849609,-4.88075784232933e-07,3.04182171821594,0.102062076330185,213.793838500977,42.0,,0.288675129413605,0.0,0.102062076330185,36.9196434020996,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.16666667163372,1.0,0.0,0.0,0.0248451996594667,0.0,3.21579432487488,0.854574024677277,1.19055080413818,12.9089260101318,2.17886900901794,1.21644043922424,11.9965543746948,1.12064027786255,16.0482978820801,8.26758480072021,52.8199996948242,0.749407768249512,12.3286466598511,0.5,5.18154048919678,0.407960265874863,0.0,,10.7159271240234,103.0,4.76735210418701,0.159824520349503,0.247869700193405,2.8497359752655,0.0483729317784309,0.0,,0.249071195721626,0.320910006761551,2.44046878814697,0.187865033745766,9.09090900421143,,0.273969262838364,1.57812106609344,4.0,1.0,1.0,-0.0881277248263359,4.13265323638916,,0.0,0.959275722503662,290.029998779297,1.0,0.00757989939302206,3.26530623435974,0.892374098300934,494.740112304688,0.0,3.53277564048767,-0.037441223859787,532.821838378906,0.308604001998901,0.0,11.0,650.298767089844,0.052487701177597,5.77497339248657,0.0833333358168602,518.221374511719,162.0,,0.901047587394714,1.0,0.142258897423744,362.819366455078,0.986532926559448,0.0,,1.6048811674118,2.0,1.69683313369751,0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,16.0,0.0,0.0,4.68613719940186,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51933932304382,0.0,0.0,28.1382598876953,2.13103771209717,0.0,9.85521221160889,1.04978132247925,17.5679664611816,4.28445720672607,0.0,0.0,17.4255065917969,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.595170080661774,0.81649661064148,0.0,1.0,0.0,0.524890661239624,0.0,0.0,0.152642473578453,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0496864542365074,2.25,0.0,0.0,0.0,29.0300006866455,2.0,-0.0685682073235512,4.0,0.356188267469406,242.588073730469,0.0,0.0,0.0419334247708321,218.266159057617,0.0,0.0,2.0,180.682388305664,0.0,1.0,0.0,68.0624389648438,18.0,3.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,42.0,5.0,1.0,6.30096483230591,0.0,2.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,3.67845058441162,1.71464776992798,0.0,10.3599882125854,2.26592874526978,0.25,10.3323707580566,1.42194879055023,11.3323707580566,7.23420429229736,12.0299997329712,0.865199267864227,9.33237075805664,0.428571432828903,4.93185186386108,0.566729784011841,0.0,,6.33237028121948,107.0,3.64626431465149,0.216090485453606,0.19500832259655,2.69067072868347,0.0985707640647888,0.0,,0.117851130664349,0.227559179067612,1.96861410140991,0.0671046748757362,8.10000038146973,,0.219784736633301,1.51341998577118,5.0,0.75,0.0,-0.0422465465962887,4.76033067703247,,0.0,0.637136876583099,439.010009765625,3.0,0.00629425328224897,3.11111116409302,0.594268262386322,493.571624755859,0.0,8.73702907562256,0.00306864851154387,513.463195800781,0.348461717367172,0.0,9.0,573.573486328125,-0.000493153347633779,4.19535875320435,0.102062076330185,459.897857666016,133.0,,0.20412415266037,0.0,0.0721687823534012,283.881530761719,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,0
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,38.0,0.0,0.0,8.06510257720947,6.0,8.0,0.0,0.0,2.0,0.0,0.100000001490116,0.0,0.0,4.99156379699707,3.94930672645569,0.0,11.7744693756104,3.02658605575562,0.0,10.6641836166382,1.78445708751678,9.66418361663818,8.3639612197876,9.22999954223633,1.01031041145325,8.66418361663818,0.5,5.41421365737915,0.492799282073975,0.0,0.0,7.66418409347534,150.0,3.47487378120422,0.297430664300919,0.0,2.20710682868958,0.174230858683586,0.0,0.0,0.0,0.0,1.38388347625732,0.167645782232285,11.0,0.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0912995710968971,10.0,0.0,0.0,0.515165030956268,914.010009765625,4.0,-0.00174603227060288,10.0,0.127100676298141,447.205413818359,0.0,9.65811824798584,0.0073190163820982,419.517944335938,0.301776707172394,0.0,8.0,378.207672119141,0.00170296500436962,0.0,0.0,331.825592041016,220.0,0.0,0.0,0.0,0.0,285.322479248047,0.0,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,2.0,14.0,0.0,0.0,3.15432047843933,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.41978120803833,1.65096366405487,0.0,5.77446889877319,0.584890604019165,0.0,4.33209180831909,0.255833625793457,3.33209204673767,4.12132024765015,20.2299995422363,0.079056940972805,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.127094745635986,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0700253546237946,4.0,0.0,0.0,0.0,80.0100021362305,2.0,-0.0161777287721634,4.0,0.71830290555954,114.092819213867,0.0,2.38110160827637,0.0411044731736183,95.6312637329102,0.0,0.0,2.0,69.3951950073242,-0.0184487644582987,0.0,0.0,42.0392265319824,20.0,0.0,0.0,0.0,0.0,16.9166107177734,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,74.0,8.0,2.0,8.3441276550293,0.0,0.0,0.0518340393900871,0.0,1.0,0.0,0.0,0.0675251036882401,0.5,4.62404251098633,1.07576775550842,3.14734530448914,16.9089260101318,3.08552765846252,1.01626551151276,17.3286457061768,2.14216327667236,23.5455856323242,10.6733617782593,41.8199996948242,1.42868208885193,23.1587371826172,0.5,7.30886173248291,0.969816863536835,0.0,0.0,18.9928302764893,194.0,6.14849710464478,0.464180260896683,0.570337891578674,5.12524175643921,0.250395506620407,0.0,0.0,0.255252510309219,0.765579283237457,4.04780149459839,0.27905410528183,11.484375,1.0,0.857429087162018,3.36411070823669,7.0,1.0,0.0,-0.258491635322571,5.36507940292358,0.0,0.0,2.09264492988586,519.030029296875,0.0,0.199997544288635,2.76543211936951,0.699252307415009,846.215026855469,0.0410666055977345,8.73702907562256,-0.0879223123192787,968.264526367188,1.38631558418274,0.0,21.0,1294.69812011719,0.00060497474623844,11.1401453018188,0.151374712586403,1243.97448730469,362.0,,0.75809121131897,1.0,0.251375645399094,913.325561523438,1.81439781188965,0.136082768440247,1.0,2.83498930931091,1.0,3.97108125686646,0
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,44.0,1.0,0.0,8.56510257720947,8.0,8.0,0.0,0.0,2.0,0.0,0.100000001490116,0.0,0.0,5.26478433609009,3.70501327514648,0.0,12.7744693756104,3.57333540916443,0.666666686534882,11.3320922851562,2.13239216804504,11.6641836166382,9.23420429229736,17.0699996948242,1.33105230331421,9.33209228515625,0.5,5.77005577087402,0.816196084022522,0.0,0.0,8.33209228515625,169.0,4.30384254455566,0.488749444484711,0.102062076330185,2.38502788543701,0.283098042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.50969266891479,0.121041655540466,12.0,0.0,0.0510310381650925,0.94251388311386,0.0,1.0,0.0,-0.0234891343861818,9.09090900421143,1.0,0.0,0.578069627285004,957.010009765625,2.0,-0.0351925380527973,11.1111106872559,0.868217766284943,529.013122558594,0.0,11.2405834197998,-0.00172985868994147,509.270263671875,0.346256941556931,0.0,9.0,490.815856933594,-0.000106062878330704,2.12520051002502,0.0,418.455322265625,277.0,0.0,0.40824830532074,1.0,0.0,364.2529296875,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,30.0,6.0,0.0,4.5206446647644,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0363696478307247,0.0,2.4776303768158,0.0,0.0,14.7127532958984,1.73200392723083,0.0,8.95173740386963,0.985086858272552,11.9034748077393,5.11288404464722,0.0,0.560145676136017,8.90347480773926,0.25,3.3938467502594,0.31843826174736,0.0,,2.95173740386963,45.0,2.74318218231201,0.0727392956614494,0.218217894434929,1.89384686946869,0.0,0.0,,0.188982233405113,0.188982233405113,1.30671286582947,0.0253398139029741,5.14285707473755,,0.145478591322899,0.901047587394714,5.0,0.333333343267441,0.0,-0.00822960771620274,2.34375,,0.0,0.20412415266037,102.01000213623,0.0,-0.0041178073734045,1.5,0.436286270618439,338.915740966797,0.0,6.08364343643188,-0.000310150673612952,351.276214599609,0.0,0.0,5.0,386.591156005859,-1.23409672596608e-05,3.04182171821594,0.102062076330185,229.686569213867,42.0,,0.288675129413605,0.0,0.102062076330185,38.188850402832,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.0,16.0,0.0,0.0,3.10191416740417,1.0,0.0,0.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,1.41289937496185,1.41421353816986,0.0,5.77446889877319,0.842640161514282,1.41421353816986,4.33209180831909,0.241202265024185,4.66418409347534,4.28445720672607,20.2299995422363,0.0,2.33209204673767,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.0745356008410454,0.81649661064148,0.0,1.0,0.0,0.129099443554878,0.0,0.0,0.095205806195736,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0434895046055317,2.25,0.0,0.0,0.0,80.0100021362305,1.0,-0.0059764520265162,4.0,0.624107718467712,122.242790222168,0.0,0.0,0.00186305318493396,107.536979675293,0.0,0.0,2.0,93.059455871582,0.0,1.0,0.0,38.0336570739746,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,36.0,6.0,0.0,4.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.043919637799263,0.0,2.61192059516907,0.0,0.333333343267441,16.4872226715088,1.91285252571106,0.0,10.2838296890259,1.07860255241394,14.5676584243774,5.98312759399414,20.2299995422363,0.56707900762558,11.5676584243774,0.400000005960464,3.78769373893738,0.40332418680191,0.0,,4.28382921218872,58.0,3.3650438785553,0.087839275598526,0.304284185171127,2.30453038215637,0.0,0.0,,0.263517826795578,0.23998136818409,1.4267463684082,0.0807017013430595,6.125,,0.273268550634384,1.30473780632019,4.0,0.666666686534882,0.0,-0.0240483935922384,2.51999998092651,,0.0,0.333333343267441,113.019996643066,0.0,-0.00453288946300745,1.79999995231628,0.593627095222473,378.673126220703,0.0,3.30192732810974,-0.00238370569422841,402.122009277344,0.0,0.0,7.0,472.177490234375,-0.0339868478477001,5.65685415267944,0.0833333358168602,311.397521972656,62.0,,0.577350258827209,0.0,0.16666667163372,80.1121444702148,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,64.0,6.0,1.0,9.62786388397217,0.0,1.0,0.0240562614053488,0.0,2.0,0.0,0.142857149243355,0.0316699855029583,0.447213590145111,5.15918636322021,2.05947661399841,3.30192732810974,59.5814971923828,3.18375539779663,2.26758503913879,21.3131351470947,2.33770799636841,25.645227432251,10.5520420074463,35.5299987792969,1.4060081243515,35.8392944335938,0.428571432828903,6.72307538986206,0.896286487579346,0.0,,31.0723724365234,150.0,5.30504083633423,0.504793107509613,0.704970896244049,4.6332836151123,0.218189314007759,0.0,,0.27130451798439,0.901198387145996,3.23639321327209,0.473629713058472,12.0714282989502,,0.975243747234344,2.5088369846344,3.0,0.75,0.0,-0.19696044921875,5.77777767181396,,0.0,1.57611691951752,443.040008544922,1.0,-0.0542182065546513,2.99432897567749,0.75534051656723,799.453247070312,0.0378436781466007,2.24957680702209,-0.0359604172408581,881.54345703125,0.767508387565613,0.0,20.0,1134.87219238281,-0.0518374107778072,8.44337368011475,0.0680413842201233,1150.83911132812,299.0,,0.742575824260712,1.0,0.135508760809898,886.313903808594,2.00668382644653,0.164266422390938,,2.88538336753845,3.0,3.79931259155273,0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,5.72950744628906,0.0,0.0,0.0240562614053488,2.25160002708435,0.0,0.25,0.0,0.0502585358917713,0.0,3.02432322502136,0.0,1.65096366405487,17.592321395874,2.16038513183594,0.0,15.8783264160156,1.44714856147766,22.2062301635742,7.56047773361206,88.5100021362305,0.830850064754486,22.5391273498535,0.5,4.75321865081787,0.374910205602646,0.0,0.0,19.2301235198975,123.0,3.95757436752319,0.143817186355591,0.582990348339081,3.25214004516602,0.0323382578790188,0.0,,0.29038667678833,0.629416704177856,2.55553245544434,0.184647783637047,11.0769233703613,,0.51647961139679,1.23876953125,3.0,1.0,0.0,0.0116413980722427,4.48148155212402,,0.0,0.652908384799957,133.070007324219,0.0,-0.0213262028992176,2.72108840942383,0.814492881298065,470.634307861328,0.0629940778017044,1.65096366405487,-0.0469178855419159,521.519958496094,0.19245009124279,0.0,18.0,655.822326660156,-0.0614868551492691,5.85380077362061,0.0680413842201233,554.612243652344,240.0,,0.607487261295319,0.0,0.184195280075073,247.103988647461,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,48.0,6.0,0.0,7.1337308883667,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0828964710235596,0.0,3.6501989364624,0.0,3.96540641784668,33.4982490539551,2.92770624160767,0.0,16.0213966369629,2.37327098846436,26.0427951812744,7.72361469268799,26.0200004577637,1.08358347415924,43.9105758666992,0.400000005960464,4.6258978843689,0.542503595352173,0.0,0.0,22.1764240264893,76.0,4.25015163421631,0.246641606092453,1.41554462909698,3.70183181762695,0.0672100484371185,0.0,0.0,0.530470132827759,1.46738290786743,2.08798956871033,0.107515439391136,8.10000038146973,0.0,1.54501390457153,1.34559619426727,2.0,0.666666686534882,0.0,-0.0102050108835101,2.93877553939819,0.0,0.0,0.636894524097443,106.040000915527,0.0,-0.0552142076194286,1.55017304420471,0.607579112052917,703.504028320312,0.220391139388084,1.0,-0.00278427987359464,785.960632324219,0.16666667163372,1.0,14.0,1028.55419921875,0.00187306851148605,4.29827976226807,0.0555555559694767,877.180786132812,109.0,,0.856304705142975,0.0,0.222222223877907,324.748901367188,2.34109139442444,0.383276641368866,,2.75576376914978,4.0,3.51055836677551,0
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,42.0,3.0,0.0,5.97716236114502,1.0,1.0,0.125,0.0,2.0,0.0,0.25,0.100343681871891,0.0,3.51816773414612,1.94416129589081,1.0,10.1344566345215,2.801194190979,2.14913988113403,9.83064746856689,2.05553817749023,13.1627397537231,6.85337114334106,22.0,1.38192498683929,10.0517435073853,0.5,4.21521425247192,0.415963649749756,2.0,0.0,6.99627590179443,58.0,3.81605911254883,0.159020692110062,0.953956961631775,2.78412985801697,0.0586770139634609,0.0,0.0,0.431186228990555,1.18461942672729,2.16452169418335,0.264785915613174,7.11111116409302,0.0,0.668369889259338,0.79993736743927,0.0,1.0,1.0,-0.10978601872921,2.72222232818604,1.0,0.0,0.340206921100616,289.019989013672,1.0,-0.0798972621560097,1.4693877696991,0.925846099853516,449.521942138672,0.123199820518494,2.38110160827637,0.099812276661396,493.300231933594,0.136082768440247,0.0,9.0,631.22216796875,-0.0425219461321831,2.94168281555176,0.185892507433891,403.286285400391,84.0,0.0,0.705118358135223,2.0,0.20412415266037,209.272094726562,1.49826681613922,0.232307806611061,0.0,2.17455840110779,0.0,1.60792303085327,0
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,84.0,6.0,0.0,12.7901029586792,0.0,2.0,0.0277777779847383,0.0,3.0,0.0,0.355689316987991,0.0354266166687012,0.412740916013718,8.95805168151855,3.89898109436035,0.333333343267441,39.0037956237793,7.00996732711792,1.19526600837708,38.0829467773438,4.91267251968384,44.0612449645996,13.5960121154785,105.870002746582,3.60228371620178,41.9852027893066,0.5,8.50414943695068,1.58016502857208,0.0,,38.1596183776855,274.0,7.53960704803467,0.989426374435425,1.96782827377319,5.32280158996582,0.637012660503387,0.0,,1.30242872238159,2.76574087142944,4.29217720031738,0.48147913813591,16.0555553436279,,2.23869299888611,2.67718195915222,4.0,1.0,0.0,-0.354701012372971,7.55555534362793,,0.111803397536278,1.81209897994995,919.070007324219,4.0,0.282626092433929,5.26748991012573,0.144147276878357,1098.20812988281,0.0589993596076965,4.34811925888062,-0.184891670942307,1206.18225097656,1.07488453388214,0.0,24.0,1557.90417480469,-0.0223478730767965,5.46568870544434,0.0833333358168602,1492.72094726562,661.0,,1.63090085983276,0.0,0.107038088142872,1276.9013671875,2.77902126312256,0.16666667163372,,4.1072244644165,2.0,4.10325860977173,0
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,42.0,0.0,0.0,5.654700756073,2.0,0.0,0.020833333954215,0.0,2.0,0.0,0.333333343267441,0.0520833320915699,0.0,3.06538414955139,0.0,1.65096366405487,10.4399518966675,2.36602544784546,3.14734530448914,10.1909141540527,1.54684817790985,14.077075958252,6.85337114334106,59.939998626709,0.699759542942047,11.5509023666382,0.400000005960464,4.19837713241577,0.399919837713242,0.0,0.0,4.4985556602478,67.0,3.87279200553894,0.125,0.734001040458679,2.86036610603333,0.020833333954215,2.0,0.0,0.395833343267441,0.551335453987122,1.81676292419434,0.134244427084923,7.11111116409302,0.0,0.556917726993561,1.33160018920898,0.0,0.666666686534882,0.0,-0.0848964154720306,2.72222232818604,0.0,0.0,0.504473328590393,369.040008544922,2.0,-0.00606157071888447,1.70414197444916,0.566078841686249,452.586364746094,0.0833333358168602,0.0,0.0382755063474178,490.183990478516,0.0680413842201233,0.0,10.0,615.891174316406,-0.0118374163284898,0.0,0.0680413842201233,470.142120361328,84.0,0.0,0.760079681873322,1.0,0.20412415266037,162.253005981445,1.47827804088593,0.16666667163372,0.0,1.55802857875824,0.0,2.07593297958374,0
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,36.0,0.0,0.0,6.16263151168823,3.0,3.0,0.0510310381650925,0.0,0.0,0.0,0.0,0.125738486647606,0.0,3.65749669075012,0.0,0.333333343267441,51.9780654907227,3.29037189483643,0.0,14.1512308120728,2.02608823776245,22.1638946533203,5.98312759399414,35.8800010681152,1.11613798141479,19.9094829559326,0.400000005960464,3.78769373893738,0.918734669685364,0.0,0.0,7.81886053085327,58.0,3.3650438785553,0.251476973295212,0.809365212917328,2.30453038215637,0.0,1.0,0.0,0.655335068702698,0.658991515636444,1.4267463684082,0.114943027496338,6.125,0.0,0.815781891345978,1.30473780632019,0.0,0.666666686534882,1.0,-0.0504700802266598,2.51999998092651,0.0,0.0,0.333333343267441,233.029998779297,1.0,-0.00440049171447754,1.79999995231628,0.602550327777863,484.582885742188,0.0,1.65096366405487,0.0117171900346875,512.491394042969,0.0,0.0,7.0,599.881958007812,-0.0325699672102928,4.24264049530029,0.0833333358168602,396.723083496094,62.0,0.0,0.577350258827209,1.0,0.16666667163372,105.12735748291,0.81649661064148,0.0,0.0,0.760079681873322,0.0,1.13807117938995,0
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,34.0,0.0,0.0,7.1040678024292,7.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.52333450317383,2.12520051002502,0.0,10.7744693756104,2.84492707252502,0.0,9.33209228515625,1.76166725158691,8.33209228515625,7.65685415267944,20.2299995422363,1.06891012191772,7.33209180831909,0.444444447755814,4.91421365737915,0.630833625793457,0.0,0.0,6.33209180831909,122.0,3.12132024765015,0.357678383588791,0.0,1.95710682868958,0.190416812896729,0.0,0.0,0.0,0.0,1.20710682868958,0.0834003686904907,10.0,1.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0336307436227798,9.0,0.0,0.0,0.426776707172394,751.010009765625,2.0,-0.00744553282856941,9.14285755157471,0.850634634494781,416.454711914062,0.0,11.2405834197998,-0.000603174732532352,392.544250488281,0.239276692271233,0.0,7.0,352.529296875,-2.04328189283842e-05,0.0,0.0,303.955413818359,165.0,0.0,0.0,0.0,0.0,251.611511230469,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,36.0,1.0,0.0,6.6399188041687,0.0,1.0,0.0,0.0,4.0,0.0,1.63976919651031,0.0,0.0,3.18905282020569,1.80720400810242,1.0,10.1344566345215,2.77394127845764,3.61440801620483,8.83064746856689,1.33299338817596,10.8303689956665,7.43915748596191,20.3099994659424,0.676277458667755,8.99655437469482,0.400000005960464,4.03658103942871,0.257109791040421,0.0,0.0,6.719651222229,63.0,3.85084986686707,0.0,0.762503206729889,1.98126077651978,0.0,1.0,1.0,0.638203024864197,0.622258186340332,1.0157356262207,0.217788726091385,9.0,0.0,0.588755190372467,0.544331073760986,0.0,0.666666686534882,0.0,-0.0859978199005127,3.92000007629395,1.0,0.0,0.0,457.019989013672,3.0,-0.0219308920204639,4.5,0.738153874874115,389.071472167969,0.0833333358168602,0.0,-0.0502094328403473,388.790344238281,0.0,0.0,8.0,438.173309326172,0.0894733890891075,1.41421353816986,0.0,332.662445068359,96.0,0.0,0.977283895015717,1.0,0.0,223.703430175781,1.41222512722015,0.235702261328697,0.0,1.05219888687134,0.0,1.36082768440247,0
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,48.0,0.0,0.0,7.97431135177612,6.0,7.0,0.102062076330185,0.0,2.0,0.0,0.25,0.0456435456871986,0.0,5.12136459350586,3.93623065948486,0.0,11.3599882125854,3.51304459571838,0.666666686534882,11.498556137085,2.90345525741577,13.664740562439,8.10444831848145,3.24000000953674,2.18619155883789,13.3323707580566,0.5,5.380539894104,1.36481916904449,0.0,0.0,10.1661853790283,101.0,3.97466635704041,0.532060146331787,0.80592143535614,3.36525130271912,0.311673641204834,1.0,1.0,0.258198887109756,1.25776946544647,2.5609130859375,0.0899687558412552,9.09090900421143,0.0,1.19321978092194,1.58377695083618,0.0,1.0,0.0,-0.0506680272519588,4.79289960861206,0.0,0.0,0.686886727809906,914.010009765625,4.0,-0.00511300191283226,2.5,0.719676554203033,638.489807128906,0.0645497217774391,8.56995296478271,0.00875420309603214,685.042663574219,0.402368932962418,0.0,13.0,822.881591796875,0.001922179129906,4.02643537521362,0.102062076330185,754.815979003906,158.0,0.0,0.333333343267441,0.0,0.0589255653321743,499.360107421875,1.04044008255005,0.0833333358168602,0.0,1.62377345561981,0.0,1.54044008255005,0
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,46.0,5.0,1.0,5.13186311721802,1.0,2.0,0.0867033451795578,0.0,0.0,0.0,0.0,0.0820131227374077,0.0,3.17370295524597,0.0,1.0,9.77446937561035,2.20618438720703,0.0,10.6641836166382,1.6015739440918,13.9962759017944,6.10444784164429,9.22999954223633,1.12212014198303,9.66418361663818,0.25,4.46632671356201,0.609799146652222,0.0,,4.33209180831909,70.0,3.73552012443542,0.268060028553009,0.383061289787292,3.21632647514343,0.133440062403679,0.0,,0.160987630486488,0.517322719097137,2.68676519393921,0.145050957798958,5.76000022888184,,0.391456961631775,1.77903914451599,4.0,0.333333343267441,0.0,-0.0684775412082672,2.31952667236328,,0.0,0.93685632944107,252.009994506836,1.0,-0.00928083527833223,0.996539771556854,0.657055377960205,446.05419921875,0.0240562614053488,6.86171770095825,0.00477154599502683,506.601531982422,0.560395419597626,0.0,9.0,660.2373046875,0.000461352872662246,6.6689920425415,0.25,429.914581298828,79.0,,0.333333343267441,0.0,0.294627815485001,172.57861328125,0.942809045314789,0.0833333358168602,,1.5,2.0,1.41421353816986,0
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,24.0,0.0,0.0,4.73071002960205,1.0,2.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.5,2.40403032302856,1.80720400810242,0.0,8.54893779754639,1.34004330635071,1.0,6.99627590179443,0.509449362754822,7.77074480056763,5.69867038726807,26.2999992370605,0.245790809392929,4.66418409347534,0.400000005960464,3.27005553245544,0.143728733062744,0.0,0.0,3.33209204673767,47.0,2.53607535362244,0.0,0.0589255653321743,1.13502776622772,0.0,0.0,0.0,0.0833333358168602,0.0416666679084301,0.61237245798111,0.270854920148849,7.0,0.0,0.0416666679084301,0.40824830532074,0.0,0.666666686534882,1.0,-0.165354937314987,4.16666650772095,1.0,0.0,0.0,214.020004272461,3.0,0.0505950078368187,6.0,0.873686909675598,192.582672119141,0.0,1.0,-0.0157460998743773,174.898086547852,0.0,0.0,4.0,160.859359741211,-0.00447178957983851,0.81649661064148,0.0,110.370445251465,52.0,0.0,0.40824830532074,1.0,0.0,76.2125625610352,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.20412415266037,0
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,26.0,0.0,0.0,6.94842290878296,2.0,4.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,5.03687238693237,2.87443280220032,0.0,20.2555065155029,3.64900183677673,0.0,16.4673233032227,2.74539113044739,12.6791410446167,6.24264049530029,50.5999984741211,1.91809749603271,11.6791410446167,0.428571432828903,3.91421365737915,1.07540082931519,0.0,0.0,7.33957052230835,74.0,2.41421365737915,0.561797738075256,0.0,1.45710682868958,0.280898869037628,0.0,0.0,0.0,0.0,0.853553414344788,0.0232434086501598,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0027900175191462,7.0,0.0,0.0,0.25,385.019989013672,4.0,-0.013208587653935,7.19999980926514,0.667613387107849,577.820068359375,0.0,2.40685200691223,0.00250104675069451,536.88134765625,0.125,0.0,5.0,464.163787841797,0.00156295159831643,0.0,0.0,367.315826416016,84.0,0.0,0.0,0.0,0.0,264.881225585938,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,7.00359439849854,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0801852867007256,0.0,3.57914757728577,0.0,3.53277564048767,33.9127311706543,2.9688777923584,0.0,16.1873035430908,1.77611458301544,26.3746089935303,7.72361469268799,20.2299995422363,1.35156226158142,31.2385787963867,0.400000005960464,4.60906076431274,0.493614852428436,0.0,,36.3255653381348,76.0,4.39026069641113,0.306730449199677,0.854016959667206,3.34344482421875,0.0211288556456566,0.0,,0.572210788726807,1.26715743541718,2.35571956634521,0.150273352861404,8.10000038146973,,1.17672204971313,1.30466866493225,2.0,0.666666686534882,0.0,-0.0175785459578037,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0557856149971485,1.75,0.565333485603333,646.325500488281,0.0731925070285797,0.5,-0.0263081453740597,719.2841796875,0.111111111938953,0.0,13.0,932.21142578125,0.000335392367560416,5.11154460906982,0.0555555559694767,777.693481445312,110.0,,0.952529728412628,0.0,0.222222223877907,346.188537597656,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,36.0,0.0,0.0,7.68985414505005,3.0,6.0,0.0,0.0,3.0,0.0,0.5,0.0,0.0,4.57000350952148,5.90777826309204,0.0,10.3599882125854,2.84164071083069,0.0,9.49855613708496,1.61950373649597,9.49855613708496,7.81999111175537,3.24000000953674,1.28409349918365,9.49855613708496,0.5,4.84606504440308,0.670820415019989,0.0,0.0,9.0,81.0,3.23205089569092,0.335410207509995,0.335410207509995,2.09077024459839,0.0,0.0,1.0,0.15811388194561,0.572580993175507,1.65775752067566,0.0909432992339134,10.0,0.0,0.474341660737991,0.866025388240814,0.0,1.0,0.0,-0.0555074475705624,7.11111116409302,0.0,0.0,0.433012694120407,810.010009765625,6.0,0.00213920301757753,5.53086423873901,0.643732130527496,483.272918701172,0.0,6.37712240219116,0.00629388960078359,473.592437744141,0.0,0.0,9.0,486.603271484375,0.00145873776637018,0.0,0.0,458.154602050781,138.0,0.0,0.20412415266037,0.0,0.0,386.511627197266,0.433012694120407,0.0,0.0,0.739198923110962,0.0,0.61237245798111,0
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,76.0,0.0,0.0,8.51994514465332,1.0,1.0,0.119293831288815,0.25,3.0,1.14471423625946,0.646330416202545,0.182334899902344,0.0,4.51757192611694,0.877205312252045,3.53277564048767,16.9888896942139,3.79964756965637,4.32634162902832,17.4922218322754,2.91327428817749,26.9033813476562,10.4556655883789,96.9800033569336,2.00912094116211,30.0937538146973,0.333333343267441,6.53658103942871,1.24391913414001,0.0,0.0,23.7882423400879,137.0,6.23230600357056,0.630554378032684,1.49874663352966,5.87729787826538,0.275488793849945,2.0,3.0,0.666077673435211,2.02638673782349,4.4818434715271,0.551406621932983,10.5155553817749,0.0,2.4724862575531,3.12427425384521,0.0,0.5,1.0,-0.443573385477066,3.53875231742859,2.0,0.0,1.97046720981598,659.059997558594,1.0,0.351125091314316,1.45454549789429,0.604637205600739,858.004821777344,0.190582320094109,0.0,-0.271142333745956,1029.61267089844,1.05446004867554,0.0,25.0,1528.39282226562,0.0747760608792305,1.51967132091522,0.244373187422752,1443.24914550781,258.0,0.0,1.25269651412964,2.0,0.514167904853821,971.630737304688,3.70528268814087,0.599979102611542,0.0,5.93488693237305,0.0,8.62127017974854,0
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,20.0,0.0,0.0,5.707106590271,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,2.82842707633972,0.0,0.0,14.0727415084839,4.24264049530029,0.0,4.66474103927612,0.0,6.0,4.5,0.0,0.0,0.0,0.999000012874603,2.0,0.0,0.0,0.0,0.0,-589934592.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.116607010364532,9.375,0.0,0.0,0.0,0.0,999.0009765625,0.0,-0.0932856053113937,2.22222232818604,0.0,0.70710676908493,0.0,226.020004272461,0.0,0.0349821038544178,,,198.248840332031,0.0,0.0,0.0,177.553100585938,0.0,0.0,0.0,200.849411010742,0.0,0.0,0.0,0.0,5000000000.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,44.0,5.0,1.0,6.54107189178467,0.0,1.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0226804614067078,0.0,3.47489190101624,2.92173647880554,0.0,10.3599882125854,2.72338151931763,0.666666686534882,10.498556137085,1.34162664413452,12.1661853790283,7.39734125137329,3.24000000953674,0.948568224906921,9.33237075805664,0.5,4.7876935005188,0.542694091796875,0.0,,7.33237028121948,92.0,4.13358497619629,0.20221346616745,0.346901267766953,2.5294828414917,0.0905588567256927,0.0,,0.434078902006149,0.466692626476288,2.08950853347778,0.0972814038395882,8.10000038146973,,0.405688256025314,1.45456779003143,5.0,1.0,0.0,-0.0751176849007607,4.0,,0.0,0.595522046089172,439.010009765625,1.0,0.0271169319748878,3.11111116409302,0.776752173900604,513.306396484375,0.0,7.73231601715088,0.000362943188520148,541.115295410156,0.319035589694977,0.0,9.0,632.831604003906,-0.000910313159693033,3.96540641784668,0.102062076330185,483.605621337891,126.0,,0.61237245798111,0.0,0.0721687823534012,329.042205810547,0.642228543758392,0.0,,1.04188847541809,1.0,1.09341299533844,0
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,38.0,0.0,0.0,5.64029932022095,2.0,0.0,0.117851130664349,0.0,3.0,0.0,0.825481832027435,0.117851130664349,0.0,3.11413884162903,0.0,1.88988161087036,9.13445663452148,2.43877148628235,4.73470640182495,8.99655437469482,1.6204981803894,13.0482978820801,6.14626455307007,26.0300006866455,0.984835684299469,7.49827718734741,0.25,3.69837737083435,0.410494714975357,0.0,0.0,2.0,51.0,3.5311439037323,0.039283711463213,0.749707400798798,2.51971244812012,0.0,3.0,0.0,0.420600563287735,0.839221060276031,1.83019411563873,0.220897287130356,6.125,0.0,0.724764406681061,0.849515795707703,0.0,0.333333343267441,0.0,-0.134950071573257,2.08264470100403,0.0,0.0,0.096225045621395,385.019989013672,4.0,0.0118523733690381,1.25,0.513573229312897,357.204193115234,0.0680413842201233,0.0,0.00971398036926985,387.064788818359,0.0,0.0,7.0,499.899963378906,0.00293508288450539,0.0,0.288675129413605,278.097290039062,59.0,0.0,0.760079681873322,0.0,0.288675129413605,63.4937210083008,1.41023671627045,0.16666667163372,1.0,1.74368977546692,0.0,1.61931610107422,0
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,66.0,4.0,2.0,7.92744302749634,2.0,2.0,0.0496903993189335,0.0,0.0,0.0,0.0,0.0351364202797413,0.0,4.72793626785278,0.0,0.333333343267441,14.7199764251709,3.21092367172241,0.0,15.664740562439,2.20106244087219,18.6647415161133,9.63998222351074,25.7800006866455,1.38758409023285,15.3323707580566,0.444444447755814,6.94948959350586,0.902263045310974,0.0,2.0,10.3323707580566,212.0,5.58542203903198,0.423324823379517,0.438832193613052,4.43265295028687,0.234345406293869,0.0,0.0,0.235702261328697,0.47606697678566,3.42303419113159,0.160034164786339,10.5155553817749,0.0,0.419062048196793,2.70790815353394,8.0,0.800000011920929,4.0,-0.0904961451888084,5.77777767181396,0.0,0.0,1.28445708751678,547.02001953125,0.0,-0.00247432687319815,3.59183669090271,0.852159857749939,759.986145019531,0.0,13.9110145568848,0.0302389040589333,831.358703613281,0.870790839195251,0.0,15.0,1002.1025390625,-0.00404790136963129,8.9230842590332,0.20412415266037,849.434631347656,343.0,0.0,0.40824830532074,0.0,0.144337564706802,584.435852050781,0.866025388240814,0.0,0.0,1.18728744983673,2.0,1.33742988109589,0
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,128.0,14.0,8.0,12.0829038619995,0.0,0.0,0.118055552244186,0.0,0.0,0.0,0.0,0.20096743106842,0.0,7.63076829910278,0.0,10.8080863952637,22.0,5.8678765296936,0.0,26.0,4.60851097106934,38.0,14.5182971954346,0.0,3.50982856750488,41.0,0.454545468091965,10.8989791870117,2.68677544593811,0.0,0.0,34.0,424.0,9.89075660705566,1.63824319839478,1.53096485137939,9.21295356750488,1.10563778877258,0.0,0.0,0.622008442878723,2.2973108291626,8.31940746307373,0.0,14.3520708084106,0.0,3.02507972717285,7.57893037796021,14.0,0.833333313465118,0.0,0.0,5.81717443466187,0.0,0.0,5.48903322219849,1138.0,0.0,0.0,2.42346930503845,0.806443095207214,1842.15393066406,0.137891709804535,21.8347644805908,0.0,2262.54956054688,4.40065336227417,0.0,41.0,3371.4052734375,0.0,33.9523429870605,0.333333343267441,3563.28051757812,971.0,0.0,1.21099770069122,0.0,0.671063303947449,2865.00317382812,3.57441663742065,0.383276641368866,0.0,6.39748668670654,0.0,10.0420055389404,0
InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,124.0,8.0,4.0,14.2777471542358,0.0,0.0,0.111171692609787,0.5,4.0,0.0,1.06624269485474,0.353413641452789,0.0,8.65539932250977,7.41192483901978,4.77054214477539,23.5489387512207,8.1561861038208,6.50168895721436,24.6641845703125,6.53258657455444,39.4386520385742,16.1209564208984,37.2999992370605,5.12650871276855,46.9925537109375,0.5,10.2873649597168,3.66865229606628,5.0,0.0,41.9925537109375,354.0,10.3335494995117,2.60294628143311,4.37739562988281,8.98092079162598,1.75200963020325,1.0,0.0,1.96143758296967,6.95962905883789,7.22001552581787,0.195466756820679,16.84375,1.0,9.18525123596191,5.74754571914673,3.0,1.0,1.0,-0.114227257668972,5.81717443466187,1.0,0.20412415266037,4.27081966400146,1654.02001953125,4.0,0.0304748676717281,2.60631012916565,0.901246845722198,1862.19128417969,0.643677830696106,9.12534141540527,-0.0204918440431356,2283.81396484375,3.32086515426636,0.0,45.0,3534.421875,0.0163888428360224,16.7050762176514,0.167184934020042,3904.99560546875,943.0,0.0,2.56078720092773,2.0,0.492719799280167,3210.61547851562,6.67987442016602,1.25924348831177,0.0,10.3507375717163,3.0,14.9735403060913,0
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,30.0,0.0,0.0,4.7756404876709,0.0,4.0,0.0559016987681389,0.0,1.0,0.0,0.0,0.0559016987681389,0.0,2.78677582740784,1.63299322128296,0.0,7.71997594833374,2.05327582359314,0.0,7.83092641830444,1.34060156345367,8.66474056243896,5.11288404464722,15.2700004577637,0.776637971401215,5.35998821258545,0.25,3.3938467502594,0.493524074554443,0.0,0.0,1.16618525981903,45.0,2.74318218231201,0.111803397536278,0.31622776389122,1.89384686946869,0.0,0.0,1.0,0.223606795072556,0.269917279481888,1.30671286582947,0.165817841887474,5.14285707473755,0.0,0.223606795072556,0.901047587394714,0.0,0.333333343267441,0.0,-0.0994803160429,2.34375,0.0,0.0,0.20412415266037,319.019989013672,4.0,-0.0603664331138134,1.5,0.517601191997528,310.783996582031,0.0,3.30192732810974,0.0962349399924278,320.300476074219,0.0,0.0,5.0,356.254455566406,-0.0192971155047417,0.0,0.102062076330185,213.61393737793,42.0,0.0,0.288675129413605,0.0,0.102062076330185,35.7094421386719,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,10.0,1.0,0.0,2.43877744674683,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.13272440433502,1.41421353816986,0.0,4.77446889877319,0.471249312162399,0.0,3.33209204673767,0.129099443554878,2.33209204673767,3.41421365737915,20.2299995422363,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,1.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0901474505662918,4.0,1.0,0.0,0.0,0.0,0.5,1.0,-0.0430506281554699,3.0,0.0,0.0,0.0,69.0100021362305,1.0,-0.00249569374136627,4.0,0.665459096431732,90.9452667236328,0.0,1.0,0.000472597486805171,71.9040832519531,0.0,0.0,1.0,43.9568214416504,0.0,0.0,0.0,17.3021774291992,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,34.0,4.0,0.0,4.20382833480835,0.0,0.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0124225998297334,0.0,2.24408769607544,0.0,0.0,8.7199764251709,1.32678127288818,0.0,8.49855613708496,0.779442012310028,9.66474056243896,5.81999111175537,36.6800003051758,0.428894191980362,7.69235849380493,0.400000005960464,3.9318516254425,0.23654879629612,0.0,1.0,3.33237051963806,60.0,2.91228413581848,0.0468903034925461,0.103403113782406,2.30209517478943,0.0111111113801599,0.0,0.0,0.0645497217774391,0.097883053123951,1.59538793563843,0.1856579631567,6.125,0.0,0.0689354091882706,1.10517168045044,4.0,0.666666686534882,1.0,-0.0695958957076073,3.11111116409302,0.0,0.0,0.348461717367172,88.0199966430664,0.0,-0.0700141191482544,1.79999995231628,0.673729598522186,299.38720703125,0.0,5.08567523956299,0.0748677253723145,314.470458984375,0.144337564706802,0.0,7.0,352.526489257812,-0.0227507036179304,3.04182171821594,0.102062076330185,245.693374633789,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,82.160530090332,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,34.0,5.0,1.0,4.37234973907471,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,2.43506097793579,0.0,0.0,8.77446937561035,1.5285347700119,0.0,8.33209228515625,0.935655236244202,9.33209228515625,5.81999111175537,17.0699996948242,0.531606316566467,7.66418409347534,0.400000005960464,3.9318516254425,0.301961034536362,1.0,,3.66418385505676,60.0,2.91228413581848,0.0632261782884598,0.150394827127457,2.30209517478943,0.0151203069835901,0.0,,0.096225045621395,0.14158596098423,1.59538793563843,0.137378633022308,6.125,,0.100263215601444,1.10517168045044,5.0,0.666666686534882,1.0,-0.0562431924045086,3.11111116409302,,0.0,0.348461717367172,140.009994506836,0.0,-0.0104927495121956,1.79999995231628,0.582726895809174,330.808288574219,0.0,7.73231601715088,-0.00188819470349699,348.501861572266,0.144337564706802,,7.0,390.894561767578,-6.42385784885846e-05,3.96540641784668,0.102062076330185,269.435028076172,64.0,,0.20412415266037,0.0,0.0721687823534012,87.0330123901367,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,68.0,0.0,0.0,10.2831439971924,4.0,1.0,0.0215165745466948,0.25,3.0,0.0,0.598408460617065,0.0946034938097,0.0,5.80563545227051,1.31037068367004,4.94145393371582,59.5270042419434,4.720055103302,4.97323322296143,21.1477851867676,3.85517859458923,34.4887542724609,10.8783149719238,52.5699996948242,1.92071497440338,52.6884498596191,0.428571432828903,6.48526954650879,1.31177186965942,0.0,0.0,34.456485748291,142.0,5.87138605117798,0.671682357788086,2.21879625320435,5.03568744659424,0.289488881826401,4.0,1.0,0.86154294013977,2.41852307319641,3.69638276100159,0.38096958398819,12.0714282989502,1.0,3.20628142356873,2.23277378082275,0.0,0.75,1.0,-0.254723221063614,4.67999982833862,1.0,0.0,1.25990116596222,779.049987792969,3.0,0.146929457783699,2.34319519996643,0.786262989044189,965.32421875,0.310364365577698,0.0,-0.106204174458981,1099.42736816406,0.475017875432968,0.0,23.0,1504.51257324219,0.000318187871016562,1.76976454257965,0.0453609228134155,1525.52685546875,280.0,0.0,1.20311808586121,1.0,0.207632824778557,1074.53637695312,3.13647961616516,0.468478739261627,0.0,4.97374963760376,0.0,6.69922828674316,0
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,26.0,1.0,0.0,5.19270515441895,1.0,1.0,0.0,0.0,3.0,0.0,0.94494080543518,0.0,0.0,2.62062644958496,1.5,0.5,7.77446889877319,2.2999861240387,3.46410155296326,6.33209180831909,0.695705771446228,7.66418409347534,5.86180734634399,17.0699996948242,0.574914932250977,4.33209180831909,0.5,3.12589764595032,0.0,0.0,0.0,4.66418409347534,38.0,3.02339601516724,0.0,0.287457466125488,0.942809045314789,0.0,1.0,0.0,0.55258584022522,0.45412415266037,0.942809045314789,0.121032923460007,7.0,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,-0.0235174670815468,3.06122446060181,1.0,0.0,0.0,282.010009765625,3.0,-0.035226259380579,6.0,0.713628590106964,255.653747558594,0.0,0.0,-0.00155618379358202,242.599151611328,0.0,0.0,4.0,249.25422668457,-0.000216550310142338,2.0,0.0,141.707565307617,48.0,0.0,0.81649661064148,1.0,0.0,106.046325683594,0.471404522657394,0.0,0.0,0.942809045314789,0.0,0.235702261328697,0
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,40.0,3.0,0.0,5.70382833480835,0.0,0.0,0.0248451996594667,0.0,2.0,0.0,0.5,0.0111111113801599,0.0,2.88851475715637,2.03253102302551,0.0,9.7199764251709,2.08236360549927,1.0,9.8309259414673,1.10747873783112,11.8585433959961,6.69023466110229,16.1299991607666,0.618286311626434,9.8309259414673,0.400000005960464,4.30453062057495,0.345894366502762,0.0,1.0,5.16618537902832,69.0,3.6421070098877,0.110402636229992,0.411236166954041,2.59263896942139,0.0444444455206394,0.0,1.0,0.281341820955276,0.323338985443115,1.80083346366882,0.153064250946045,7.11111116409302,0.0,0.264457643032074,1.25044357776642,4.0,0.666666686534882,2.0,-0.118061363697052,3.23966932296753,0.0,0.0,0.451184451580048,289.019989013672,0.0,0.080870471894741,2.0,0.827073156833649,420.442443847656,0.0577350258827209,3.96540641784668,-0.0583683587610722,444.663421630859,0.235702261328697,0.0,9.0,527.634094238281,0.015057104639709,2.14913988113403,0.102062076330185,409.737457275391,88.0,0.0,0.5,0.0,0.0589255653321743,202.169357299805,1.04044008255005,0.16666667163372,0.0,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,80.0,11.0,2.0,9.23829460144043,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.0753123238682747,0.0,5.20846366882324,0.0,4.32963848114014,24.8472099304199,3.85970330238342,0.0,19.4500141143799,2.56380248069763,27.9000301361084,11.5436058044434,43.0900001525879,1.58654379844666,28.7303981781006,0.444444447755814,7.68154048919678,1.07518696784973,0.0,0.0,22.1659412384033,232.0,6.80466413497925,0.499836266040802,0.832473039627075,5.65725517272949,0.233091965317726,0.0,0.0,0.478848725557327,0.920912444591522,4.28728103637695,0.166648954153061,12.4567470550537,,1.03374695777893,3.27055549621582,8.0,0.800000011920929,0.0,-0.048370897769928,5.55765581130981,,0.0,1.88617920875549,489.029998779297,0.0,-0.0148881059139967,3.02972650527954,0.857838213443756,1021.55822753906,0.0557979978621006,8.5731258392334,-0.029113482683897,1163.11999511719,1.00756800174713,1.0,23.0,1537.06799316406,0.0261670034378767,14.7861557006836,0.16666667163372,1458.01171875,441.0,,1.0195769071579,1.0,0.262891709804535,1092.20971679688,2.43880081176758,0.271017521619797,,3.51687669754028,4.0,4.66897916793823,0
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,40.0,6.0,1.0,5.29499959945679,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0160375069826841,0.0,2.86480784416199,1.34123075008392,1.0,9.77446937561035,1.92221164703369,1.41421353816986,9.33209228515625,1.18031537532806,11.6641836166382,6.69023466110229,17.0699996948242,0.67286092042923,9.66418361663818,0.400000005960464,4.30453062057495,0.383514404296875,0.0,,5.66418409347534,69.0,3.6421070098877,0.110311031341553,0.331430196762085,2.59263896942139,0.0451695844531059,0.0,,0.185395404696465,0.286883473396301,1.80083346366882,0.123175352811813,7.11111116409302,,0.220953464508057,1.25044357776642,5.0,0.666666686534882,0.0,-0.0308603160083294,3.23966932296753,,0.0,0.451184451580048,217.009994506836,1.0,-0.0294300224632025,2.0,0.812420666217804,408.408355712891,0.0340206921100616,6.08364343643188,-0.00125173502601683,435.373321533203,0.235702261328697,0.0,9.0,515.23486328125,-4.48961945949122e-05,4.74510288238525,0.102062076330185,393.022552490234,88.0,,0.5,1.0,0.0589255653321743,181.392028808594,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,30.0,0.0,0.0,7.46738576889038,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,5.14626455307007,3.65134453773499,0.0,15.1277532577515,3.54422402381897,0.0,11.3395700454712,2.43915748596191,10.3395700454712,6.94974756240845,25.2999992370605,1.78458404541016,9.33957004547119,0.5,4.41421365737915,1.04538512229919,0.0,0.0,8.33957004547119,96.0,2.76776695251465,0.586105823516846,0.0,1.70710682868958,0.306186228990555,0.0,0.0,0.0,0.0,1.03033006191254,0.0265686046332121,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0147832706570625,8.0,0.0,0.0,0.338388353586197,604.010009765625,4.0,0.000150809966726229,8.0,0.56653767824173,510.113861083984,0.0,6.12046384811401,0.00109141739085317,476.981567382812,0.176776692271233,0.0,6.0,423.531402587891,0.000230974459555,0.0,0.0,355.480072021484,120.0,0.0,0.0,0.0,0.0,276.741485595703,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,66.0,0.0,0.0,7.7232346534729,4.0,3.0,0.654591977596283,0.0,3.0,0.0,1.14471423625946,1.37731492519379,0.0,4.66384744644165,3.13824582099915,0.5,11.7744693756104,5.12625312805176,2.44948983192444,12.3320922851562,4.74795722961426,21.6641845703125,8.27602100372314,20.2299995422363,3.16151285171509,20.3283672332764,0.5,4.98299884796143,1.95201563835144,0.0,0.0,3.99627590179443,73.0,5.51150321960449,1.04383718967438,4.79972982406616,5.23045110702515,0.325674682855606,2.0,0.0,1.69027543067932,6.45046854019165,3.60421967506409,0.0751043036580086,7.63888883590698,1.0,6.92865657806396,2.29124045372009,0.0,1.0,0.0,-0.0243192762136459,1.83673465251923,0.0,0.246399641036987,1.21065533161163,790.010009765625,3.0,-0.0110853081569076,0.665972948074341,0.715585172176361,778.283996582031,1.34296154975891,1.65096366405487,-0.00206686905585229,963.324462890625,0.436886727809906,0.0,19.0,1571.09948730469,-8.06973621365614e-05,3.96540641784668,0.687165200710297,1103.90551757812,123.0,0.0,1.80311250686646,0.0,1.57670629024506,123.357772827148,5.36296319961548,1.51906180381775,0.0,7.61985778808594,0.0,8.86732292175293,0
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,24.0,0.0,0.0,4.97716236114502,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.76174092292786,2.80396580696106,0.0,7.77446889877319,1.90204179286957,1.15470051765442,6.33209180831909,0.97632473707199,6.33209180831909,5.69867038726807,17.0699996948242,0.52338320016861,5.66418409347534,0.400000005960464,3.30806040763855,0.0680413842201233,1.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.262891709804535,1.47839784622192,0.0,1.0,0.0,0.235702261328697,0.234708055853844,0.696923434734344,0.130912274122238,7.0,0.0,0.0680413842201233,0.20412415266037,0.0,0.666666686534882,1.0,-0.045258566737175,4.16666650772095,1.0,0.0,0.0,282.010009765625,2.0,-0.0154181504622102,3.83999991416931,0.750824987888336,251.056671142578,0.0,1.65096366405487,-0.00464252661913633,236.508590698242,0.0,0.0,5.0,223.773666381836,-0.000132932371343486,2.38110160827637,0.0,158.150299072266,50.0,0.0,0.288675129413605,0.0,0.0,81.7848892211914,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,0
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,30.0,0.0,0.0,6.65088891983032,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,3.99156379699707,3.65134453773499,0.0,9.77446937561035,2.31947922706604,0.0,8.66418361663818,1.28445708751678,7.66418409347534,6.94974756240845,9.22999954223633,0.594861328601837,6.66418409347534,0.5,4.41421365737915,0.348461717367172,0.0,0.0,5.66418409347534,96.0,2.76776695251465,0.195368602871895,0.0,1.70710682868958,0.102062076330185,0.0,0.0,0.0,0.0,1.03033006191254,0.167645782232285,9.0,0.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0912995636463165,8.0,0.0,0.0,0.338388353586197,604.010009765625,4.0,-0.00174596952274442,8.0,0.678884387016296,334.455200195312,0.0,6.12046384811401,0.00731924269348383,307.666778564453,0.176776692271233,0.0,6.0,268.514038085938,0.00170192983932793,0.0,0.0,225.821853637695,120.0,0.0,0.0,0.0,0.0,184.786926269531,0.0,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,50.0,5.0,1.0,6.16486310958862,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0252291187644005,0.25,3.16332960128784,1.01626551151276,2.38110160827637,12.9089260101318,2.04889035224915,1.04004192352295,12.1624612808228,1.3620947599411,15.7159271240234,8.26758480072021,53.310001373291,0.840273797512054,15.9928302764893,0.400000005960464,5.25321865081787,0.467504769563675,0.0,,13.6565818786621,89.0,4.36065673828125,0.141878455877304,0.397810816764832,3.34855341911316,0.0546620637178421,0.0,,0.186996042728424,0.473013758659363,2.62088251113892,0.252073884010315,9.09090900421143,,0.410413563251495,1.79927670955658,4.0,0.666666686534882,1.0,-0.132884666323662,4.13265323638916,,0.0,0.702221035957336,290.029998779297,0.0,0.0142612354829907,2.21453285217285,0.621698379516602,519.834899902344,0.0331477746367455,3.96540641784668,-0.0860000774264336,571.609252929688,0.34432190656662,,14.0,720.221313476562,0.130962729454041,5.55315780639648,0.0833333358168602,652.752014160156,150.0,,0.636082768440247,1.0,0.107038088142872,406.627838134766,1.48758697509766,0.20412415266037,,2.22699189186096,2.0,2.58764219284058,0
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,58.0,5.0,1.0,8.3251485824585,0.0,3.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0402003787457943,0.0,4.70076417922974,3.99947214126587,0.5,14.1344566345215,3.14227938652039,1.54438960552216,13.8306474685669,2.11844277381897,16.9968338012695,9.6817979812622,23.4699993133545,1.41516482830048,16.885835647583,0.428571432828903,6.27438688278198,0.807111203670502,0.0,,14.9965543746948,140.0,4.98886060714722,0.368726044893265,0.68522834777832,3.8274667263031,0.149900645017624,0.0,,0.353005677461624,0.902071118354797,3.05313229560852,0.172242477536201,11.0769233703613,,0.88101726770401,2.17226195335388,4.0,0.75,0.0,-0.0761149302124977,5.671875,,0.0,1.09743714332581,744.02001953125,5.0,-0.0692334845662117,3.32409977912903,0.632675766944885,735.133911132812,0.0372678004205227,7.53310680389404,0.0893884524703026,802.529052734375,0.571653723716736,0.0,16.0,998.58935546875,-0.0270109307020903,6.63657808303833,0.0833333358168602,945.961547851562,254.0,,0.622008442878723,0.0,0.131445854902267,718.9970703125,1.34078931808472,0.0833333358168602,,2.08528590202332,2.0,2.52520251274109,0
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,20.0,0.0,0.0,4.90168046951294,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.20084023475647,0.0,0.0,28.1382598876953,3.62941145896912,0.0,9.85521221160889,0.0,34.9934730529785,4.5,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,12.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.65750288963318,0.0,0.0,0.121291056275368,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0756512582302094,1.0,0.0,0.728931486606598,0.0,29.0300006866455,2.0,0.0150057300925255,,0.704419255256653,270.68994140625,0.0,0.0,0.0,258.240936279297,0.0,0.0,0.0,263.726318359375,0.0,0.0,0.0,0.0,16.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,68.0,12.0,0.0,7.55161428451538,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0368574000895023,0.200000002980232,4.36390590667725,0.0,0.965489387512207,15.5489377975464,2.90901565551758,0.0,15.9962759017944,1.81562829017639,20.9925518035889,9.8031187057495,29.4599990844727,1.13879895210266,17.9925518035889,0.444444447755814,6.84333658218384,0.747662782669067,0.0,0.0,11.9962759017944,206.0,5.86563587188721,0.261257171630859,0.311242520809174,4.52684020996094,0.139742210507393,0.0,0.0,0.210618361830711,0.355018734931946,3.45906400680542,0.172237411141396,10.5155553817749,1.0,0.372311323881149,2.92398381233215,9.0,0.800000011920929,0.0,-0.0663317292928696,5.18559551239014,0.0,0.0,1.44286894798279,443.019989013672,0.0,-0.0176437012851238,3.27272725105286,0.736576318740845,716.460205078125,0.0,11.3306121826172,-0.00477019511163235,793.655700683594,0.949323654174805,0.0,16.0,992.119689941406,-0.0502482168376446,10.1704950332642,0.185395404696465,841.705444335938,329.0,,0.696923434734344,0.0,0.214427679777145,588.1796875,1.22130084037781,0.0,1.0,1.62162148952484,3.0,2.17115259170532,0
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,30.0,1.0,0.0,4.44378232955933,5.0,5.0,0.0883883461356163,0.0,0.0,0.0,0.0,0.0360843911767006,0.0,2.91123104095459,0.0,0.0,7.77446889877319,2.09933519363403,0.0,7.33209180831909,1.4112309217453,8.66418361663818,5.11288404464722,17.0699996948242,0.946114242076874,5.66418409347534,0.25,3.3938467502594,0.632392168045044,0.0,0.0,1.33209192752838,45.0,2.74318218231201,0.0721687823534012,0.144337564706802,1.89384686946869,0.0,0.0,0.0,0.102062076330185,0.153093114495277,1.30671286582947,0.119860500097275,5.14285707473755,0.0,0.144337564706802,0.901047587394714,0.0,0.333333343267441,0.0,-0.0240863692015409,2.34375,1.0,0.0,0.20412415266037,247.009994506836,0.0,-0.0319590643048286,1.5,0.316327929496765,282.326141357422,0.0,6.08364343643188,-0.00359773938544095,292.196197509766,0.0,0.0,5.0,321.069000244141,-0.000287080794805661,3.04182171821594,0.102062076330185,188.0625,42.0,0.0,0.288675129413605,1.0,0.102062076330185,27.6939754486084,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,22.0,0.0,0.0,6.49949502944946,4.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.09583711624146,1.91925978660583,0.0,50.2580909729004,2.54264068603516,0.0,11.6526756286621,1.54791843891144,10.6526756286621,5.5355339050293,0.0,0.91776692867279,9.6526756286621,0.5,3.41421365737915,0.523959219455719,0.0,0.0,8.65267562866211,54.0,2.06066012382507,0.347182542085648,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0292395427823067,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.011964843608439,6.0,0.0,0.0,0.176776692271233,319.010009765625,2.0,-0.0024591232649982,6.0,0.860295474529266,341.545989990234,0.0,5.67623996734619,-0.000189749858691357,305.217071533203,0.0,0.0,4.0,250.211395263672,-5.97926509726676e-06,0.0,0.0,193.884399414062,56.0,0.0,0.0,0.0,0.0,137.563430786133,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,30.0,1.0,0.0,5.8998122215271,2.0,2.0,0.0,0.0,3.0,0.0,0.814325273036957,0.0,0.0,3.12062644958496,2.44948983192444,0.333333343267441,8.77446937561035,2.63453698158264,3.0,7.33209180831909,1.0737498998642,8.66418361663818,6.56891393661499,17.0699996948242,0.491938263177872,5.33209180831909,0.400000005960464,3.62589764595032,0.406526267528534,0.0,0.0,4.33209180831909,56.0,3.3650438785553,0.0,0.39073720574379,1.32136726379395,0.0,1.0,0.0,0.55258584022522,0.203263133764267,0.666666686534882,0.121041633188725,8.0,0.0,0.321114271879196,0.666666686534882,0.0,0.666666686534882,0.0,-0.0234892535954714,3.9375,1.0,0.0,0.0,385.010009765625,3.0,-0.0351933613419533,7.19999980926514,0.613591313362122,313.605926513672,0.0,1.0,-0.00173097860533744,300.544494628906,0.0,0.0,5.0,307.407562255859,-0.000100790450233035,2.82842707633972,0.0,199.481750488281,74.0,0.0,0.81649661064148,1.0,0.0,143.55419921875,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,42.0,1.0,0.0,7.89099597930908,2.0,5.0,0.0,0.0,3.0,0.0,0.516459047794342,0.0,0.0,4.42057418823242,4.78212213516235,0.0,12.1344566345215,2.8324511051178,0.908560276031494,10.8306474685669,1.89760756492615,12.1627397537231,8.69023418426514,20.3099994659424,1.09144377708435,10.4982776641846,0.428571432828903,5.20190715789795,0.446741998195648,0.0,0.0,8.49827766418457,111.0,4.00727272033691,0.269250333309174,0.530093252658844,2.5485475063324,0.157446950674057,0.0,1.0,0.302451461553574,0.532946407794952,1.51169800758362,0.212510138750076,11.0,0.0,0.229917213320732,0.6910440325737,0.0,0.75,0.0,-0.0764127895236015,6.69421482086182,1.0,0.0,0.5,731.02001953125,6.0,-0.0299161802977324,6.40000009536743,0.888202786445618,496.725036621094,0.0,4.61053943634033,-0.00386526179499924,492.121978759766,0.333333343267441,0.0,10.0,521.638488769531,-0.0464363880455494,1.83548891544342,0.0,461.131866455078,188.0,0.0,0.61237245798111,1.0,0.0,348.683898925781,0.841260969638824,0.0,0.0,0.798985481262207,0.0,0.380900830030441,0
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,64.0,5.0,1.0,9.83649921417236,7.0,7.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,6.17070245742798,2.23610019683838,0.333333343267441,15.3599882125854,4.25934839248657,0.213200718164444,15.1661853790283,2.79872441291809,17.3323707580566,10.9328746795654,26.0200004577637,1.79375827312469,15.3323707580566,0.5,7.3256983757019,1.21899211406708,0.0,0.0,11.1661853790283,273.0,5.68233966827393,0.687793076038361,0.33052721619606,4.10135412216187,0.401162683963776,0.0,,0.214076176285744,0.35010626912117,2.83113312721252,0.0165861845016479,13.0666666030884,,0.379105448722839,2.24182486534119,4.0,1.0,0.0,-0.00550848431885242,8.18685150146484,,0.0,1.26111900806427,1234.01000976562,1.0,-0.00387956574559212,6.22222232818604,0.810990929603577,820.332092285156,0.0,16.5537014007568,-0.00030823505949229,855.466979980469,0.711394667625427,1.0,15.0,967.180419921875,0.00419229781255126,7.18781900405884,0.0833333358168602,848.259399414062,482.0,,0.492799282073975,0.0,0.142258897423744,624.612548828125,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,0.0,348.0,2.0,2.0,31.0321674346924,22.0,12.0,0.81816577911377,4.5256321755005e-05,0.0,3.77976311938255e-06,0.0,1.69609868526459,3.01188180173995e-07,20.9841041564941,0.0,0.0,68.7634582519531,18.5049114227295,0.0,80.2123718261719,16.4340496063232,119.401817321777,37.1722679138184,148.539993286133,15.0164365768433,133.972991943359,0.999000012874603,26.5753211975098,13.2016305923462,2.0,0.0,134.684097290039,-1143986304.0,27.104434967041,10.6157455444336,8.25155353546143,23.8377017974854,8.48550796508789,10.0,4.0,3.08903384208679,15.6456003189087,23.7706642150879,1.19096875190735,36.8181800842285,2.0,24.395923614502,22.7460918426514,8.0,999.0009765625,2.0,-0.702683985233307,13.0046300888062,4.0,0.146754801273346,19.9669303894043,9574.1298828125,6.0,0.162173941731453,5.05245685577393,,5343.99609375,1.0433406829834,0.0,-0.262272655963898,7010.6708984375,17.3301162719727,0.0,126.0,11833.2841796875,0.40189066529274,0.0,1.30337178707123,13779.3671875,874999971840.0,0.0,6.0235915184021,4.0,2.94426918029785,12476.966796875,12.342435836792,1.69146847724915,2.0,25.5791397094727,4.0,44.2928009033203,0
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,64.0,5.0,1.0,8.36504364013672,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.504717230796814,0.0375436469912529,0.608220219612122,4.01619529724121,2.30937933921814,3.30192732810974,17.0978755950928,2.56699275970459,3.62565040588379,16.3246440887451,1.86286067962646,20.3246440887451,10.5520420074463,44.7599983215332,1.14493238925934,24.7632961273193,0.428571432828903,6.76108026504517,0.695734143257141,1.0,,22.2056732177734,152.0,5.14471626281738,0.337125092744827,0.607180893421173,4.64184045791626,0.131185322999954,0.0,,0.260110020637512,0.750502824783325,3.54753756523132,0.600448369979858,12.0714282989502,,0.738019943237305,2.67442488670349,2.0,0.75,1.0,-0.300472497940063,5.77777767181396,,0.0,1.66725814342499,494.040008544922,0.0,-0.0339058563113213,2.75,0.731280922889709,663.767517089844,0.0335307456552982,1.14471423625946,0.000696917471941561,747.106079101562,0.799125611782074,0.0,21.0,989.620971679688,0.00797788333147764,7.30836629867554,0.0555555559694767,1014.30743408203,295.0,,0.666666686534882,0.0,0.157134845852852,723.641357421875,1.99437594413757,0.16666667163372,,3.10999798774719,4.0,3.90679907798767,0
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,2.0,38.0,0.0,0.0,7.3969612121582,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.48044109344482,2.17015647888184,0.0,11.7744693756104,2.67588090896606,0.0,10.3320922851562,1.60938704013824,9.33209228515625,8.3639612197876,20.2299995422363,0.961231768131256,8.33209228515625,0.5,5.41421365737915,0.554693520069122,0.0,0.0,7.33209180831909,150.0,3.47487378120422,0.303839206695557,0.0,2.20710682868958,0.144764229655266,0.0,0.0,0.0,0.0,1.38388347625732,0.125168293714523,11.0,1.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0677591934800148,10.0,0.0,0.0,0.515165030956268,674.010009765625,2.0,-0.0168351531028748,10.0,0.817682385444641,444.345703125,0.0,13.1851243972778,0.0368786603212357,421.234558105469,0.301776707172394,0.0,8.0,383.368225097656,-0.0120646534487605,0.0,0.0,338.621185302734,220.0,0.0,0.0,0.0,0.0,289.339080810547,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,72.0,4.0,2.0,9.35660743713379,0.0,2.0,0.0277777779847383,0.200000002980232,2.0,0.0,0.111111111938953,0.0277777779847383,1.26491105556488,5.13541078567505,2.58189058303833,3.96540641784668,19.0978755950928,2.98652410507202,1.83659911155701,17.9925518035889,1.91775572299957,23.5414905548096,11.9662551879883,52.5999984741211,1.25680637359619,25.3209190368652,0.444444447755814,7.70190715789795,0.739975929260254,0.0,0.0,26.6492881774902,210.0,6.14408445358276,0.347360581159592,0.505391359329224,4.8246955871582,0.168736919760704,0.0,0.0,0.227670907974243,0.676681220531464,3.94007611274719,0.545748293399811,14.0625,,0.716039001941681,2.69946551322937,4.0,0.800000011920929,2.0,-0.363224506378174,7.34999990463257,,0.0,1.52689099311829,660.039978027344,4.0,0.191436752676964,4.07679986953735,0.728590309619904,771.171447753906,0.0448895953595638,4.75757694244385,-0.029384208843112,855.117126464844,0.939217805862427,0.0,22.0,1091.85131835938,-0.327122509479523,9.16719913482666,0.0833333358168602,1121.61254882812,446.0,,0.743570029735565,2.0,0.096225045621395,968.364685058594,1.94548285007477,0.248005643486977,,3.19577264785767,2.0,4.3730788230896,0
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,36.0,5.0,1.0,4.68736553192139,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0382767915725708,0.0,2.51633238792419,1.3731781244278,1.0,9.50204372406006,1.74918389320374,1.41421353816986,8.58178520202637,1.07660508155823,11.1635704040527,5.98312759399414,0.0,0.550986289978027,9.7453556060791,0.25,3.80453038215637,0.309517592191696,0.0,,2.58178520202637,54.0,3.23902487754822,0.0765535831451416,0.33876970410347,2.54033637046814,0.0104990135878325,0.0,,0.198892042040825,0.261886119842529,1.50166130065918,0.0626605227589607,6.125,,0.225846454501152,1.02437734603882,4.0,0.333333343267441,0.0,-0.022828945890069,2.51999998092651,,0.0,0.333333343267441,169.009994506836,1.0,-0.00256338645704091,1.48760330677032,0.53151798248291,324.683258056641,0.0314970389008522,3.96540641784668,-0.00605414807796478,344.905120849609,0.0833333358168602,0.0,8.0,409.696411132812,0.000116220857307781,4.29827976226807,0.0833333358168602,290.377105712891,60.0,,0.471404522657394,0.0,0.16666667163372,63.8341026306152,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,42.0,6.0,0.0,6.07718801498413,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.1606023311615,0.0,1.65096366405487,24.7854957580566,2.48794651031494,0.0,13.0696601867676,1.68268656730652,20.1393203735352,6.85337114334106,26.0200004577637,0.818912923336029,25.8520736694336,0.400000005960464,4.19837713241577,0.497850179672241,0.0,,10.5119323730469,67.0,3.87279200553894,0.164163962006569,0.840126872062683,2.86036610603333,0.0309294778853655,0.0,,0.423551887273788,0.679434299468994,1.81676292419434,0.0720637887716293,7.11111116409302,,0.749298393726349,1.33160018920898,3.0,0.666666686534882,0.0,-0.0133148869499564,2.72222232818604,,0.0,0.504473328590393,124.029998779297,0.0,-0.0218607503920794,1.70414197444916,0.604008972644806,547.055541992188,0.107142858207226,1.65096366405487,-0.00464119203388691,596.059692382812,0.0680413842201233,1.0,10.0,743.233764648438,-0.00897085294127464,5.85380077362061,0.0680413842201233,561.13818359375,84.0,,0.760079681873322,0.0,0.20412415266037,192.442184448242,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,62.0,6.0,1.0,7.53790283203125,0.0,0.0,0.0240562614053488,0.721124768257141,1.0,0.0,0.0,0.0500636547803879,0.0,3.84785985946655,0.908560276031494,2.94168281555176,23.3961486816406,2.8866868019104,1.59054148197174,16.5569458007812,1.86897015571594,24.3386821746826,10.0080718994141,51.2099990844727,1.05812656879425,26.6706695556641,0.5,6.01974439620972,0.658270359039307,0.0,0.0,24.1406307220459,123.0,5.70230436325073,0.362167745828629,0.822749376296997,4.09772968292236,0.0843719840049744,0.0,,0.450876355171204,0.799265623092651,2.92551803588867,0.214866414666176,11.0769233703613,,0.811596691608429,2.08057975769043,3.0,1.0,0.0,-0.0242531280964613,4.48148155212402,,0.0,1.45856332778931,205.050003051758,1.0,-0.050526425242424,2.72108840942383,0.53505277633667,647.56201171875,0.0870366916060448,1.65096366405487,-0.0147460093721747,730.425964355469,0.481853455305099,0.0,18.0,962.968566894531,0.00422368524596095,7.06555128097534,0.0680413842201233,885.261291503906,240.0,,1.20511829853058,1.0,0.146608799695969,567.970031738281,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,62.0,6.0,0.0,6.33682155609131,0.0,0.0,0.0240562614053488,1.44224953651428,0.0,0.25,0.0,0.0354054644703865,0.0,3.20421934127808,0.0,1.65096366405487,17.1778411865234,2.25733828544617,0.0,15.7124195098877,1.42153489589691,21.874418258667,10.0080718994141,94.3000030517578,0.803739130496979,22.0138359069824,0.5,6.01974439620972,0.478520214557648,0.0,0.0,18.6222114562988,123.0,5.70230436325073,0.194383755326271,0.517350554466248,4.09772968292236,0.0549559965729713,0.0,0.0,0.296954244375229,0.506253242492676,2.92551803588867,0.13884799182415,11.0769233703613,,0.488160014152527,2.08057975769043,3.0,1.0,0.0,0.0146657396107912,4.48148155212402,,0.0,1.45856332778931,168.070007324219,0.0,-0.0127670802175999,2.72108840942383,0.588945209980011,508.920440673828,0.0446974597871304,1.65096366405487,-0.0305482391268015,577.986755371094,0.481853455305099,1.0,18.0,763.188293457031,-0.0648821592330933,5.85380077362061,0.0680413842201233,696.2734375,240.0,,1.20511829853058,0.0,0.146608799695969,432.350494384766,2.49942326545715,0.398974478244781,,3.04623436927795,3.0,3.673011302948,0
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,24.0,0.0,0.0,2.7882137298584,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.23672783374786,0.0,0.0,11.2806015014648,0.7732914686203,0.0,7.07744741439819,0.179284289479256,13.5835800170898,5.207106590271,20.2299995422363,0.0,6.32124996185303,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.067763090133667,1.06066012382507,0.0,0.0,0.0,0.178520336747169,0.00853734742850065,0.0,0.392981857061386,6.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.152863025665283,1.63265311717987,0.0,0.0190900880843401,0.0,34.0400009155273,2.0,-0.149634882807732,5.33333349227905,0.579920053482056,63.1689567565918,0.0,0.0,0.106006979942322,59.6335906982422,0.0,0.0,3.0,65.4271621704102,0.0,0.0,0.0,25.3565063476562,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,34.0,1.0,0.0,5.3326244354248,1.0,1.0,0.0,0.200000002980232,1.0,0.0,0.16666667163372,0.0,0.81649661064148,2.63764429092407,1.59054148197174,0.333333343267441,11.3234071731567,1.683185338974,1.59054148197174,9.32836818695068,0.633461177349091,11.434928894043,7.27602100372314,46.5299987792969,0.261659920215607,9.10283660888672,0.5,4.16390228271484,0.152884989976883,1.0,0.0,5.66418409347534,74.0,3.48461723327637,0.0492352060973644,0.142576977610588,1.93373966217041,0.0,1.0,0.0,0.230686709284782,0.0809659138321877,0.821975290775299,0.364665746688843,9.0,1.0,0.0790459364652634,0.686886727809906,0.0,1.0,2.0,-0.197417542338371,4.83950614929199,1.0,0.0,0.235702261328697,252.029998779297,2.0,-0.0012507796054706,5.87755107879639,0.716377556324005,286.128723144531,0.0,0.333333343267441,0.0691153258085251,276.873443603516,0.0,0.0,7.0,284.188507080078,-0.0875999107956886,2.37841415405273,0.0,216.871154785156,104.0,0.0,0.696923434734344,1.0,0.0,158.081512451172,0.78147441148758,0.0,1.0,0.488641947507858,0.0,0.638071179389954,1
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,34.0,0.0,0.0,7.23420429229736,7.0,8.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.61535501480103,2.12520051002502,0.0,10.3599882125854,2.90999555587769,0.0,9.16618537902832,1.80767750740051,8.16618537902832,7.65685415267944,26.0200004577637,1.10144436359406,7.16618537902832,0.444444447755814,4.91421365737915,0.653838753700256,0.0,0.0,6.16618537902832,122.0,3.12132024765015,0.373945474624634,0.0,1.95710682868958,0.201919376850128,0.0,0.0,0.0,0.0,1.20710682868958,0.0296331718564034,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0120891109108925,9.0,0.0,0.0,0.426776707172394,810.010009765625,2.0,-0.00252518872730434,9.14285755157471,0.886486053466797,439.604064941406,0.0,11.2405834197998,-0.000196016044355929,412.755950927734,0.239276692271233,1.0,7.0,370.323547363281,-6.19201682638959e-06,0.0,0.0,320.386596679688,165.0,0.0,0.0,0.0,0.0,267.09033203125,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,64.0,5.0,1.0,5.87542104721069,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0385495722293854,0.0,2.96928858757019,0.0,9.1254653930664,21.284688949585,2.10143733024597,0.0,16.2410182952881,1.36161041259766,25.1499423980713,10.1712083816528,17.0699996948242,0.725348711013794,36.6537818908691,0.333333343267441,6.00210618972778,0.362674355506897,1.0,0.0,28.9590225219727,117.0,5.36768674850464,0.134462177753448,0.589825451374054,5.13947534561157,0.028681518509984,0.0,0.0,0.308396577835083,0.608447432518005,3.43868207931519,0.530645072460175,11.0769233703613,0.0,0.607708156108856,1.98532402515411,0.0,0.5,1.0,-0.0486977845430374,4.02216053009033,1.0,0.0,1.01792728900909,40.060001373291,0.0,-0.115525901317596,1.77514791488647,0.547974050045013,394.074005126953,0.0629915222525597,0.0,-0.193730890750885,460.730743408203,0.34362655878067,0.0,23.0,637.109375,-0.0543321892619133,2.62074136734009,0.0370370373129845,635.234375,220.0,,1.09833323955536,0.0,0.211374327540398,359.067779541016,3.48826050758362,0.601579308509827,0.0,5.19171476364136,6.0,7.23896408081055,0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,22.0,0.0,0.0,4.81402587890625,4.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.85105729103088,1.91925978660583,0.0,7.77446889877319,1.66244852542877,0.0,6.33209180831909,0.925528645515442,5.33209180831909,5.5355339050293,17.0699996948242,0.477670907974243,4.33209180831909,0.5,3.41421365737915,0.203263133764267,1.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0589255653321743,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.132066652178764,7.0,0.0,0.0,0.353553384542465,0.0,1.0,1.0,-0.0442661456763744,6.0,1.0,0.0,0.176776692271233,282.010009765625,1.0,-0.0192883871495724,6.0,0.755917012691498,233.709915161133,0.0,5.67623996734619,-0.00233784900046885,211.933090209961,0.0,0.0,4.0,175.371627807617,-0.000136965682031587,0.0,0.0,131.304595947266,56.0,0.0,0.0,0.0,0.0,86.8716125488281,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,84.0,5.0,1.0,9.65008163452148,1.0,1.0,0.135100573301315,0.0,3.0,0.0,0.595275402069092,0.190714806318283,0.63245552778244,5.16204738616943,2.70229744911194,3.14734530448914,18.6833953857422,4.39117097854614,3.10280632972717,18.9928302764893,2.44751119613647,29.2060451507568,11.7591485977173,51.0499992370605,1.81172013282776,25.2652988433838,0.5,7.51596832275391,1.22671377658844,0.0,0.0,21.6570148468018,208.0,7.43650150299072,0.60541707277298,1.08976674079895,5.36593198776245,0.323538035154343,0.0,0.0,1.09919619560242,1.63325119018555,4.44936418533325,0.422109037637711,12.4567470550537,,1.84952402114868,3.6977527141571,3.0,1.0,0.0,-0.309886932373047,4.7039999961853,,0.144337564706802,2.29166650772095,784.039978027344,2.0,0.124199606478214,2.83111119270325,0.809373259544373,902.191467285156,0.0328614637255669,3.14734530448914,0.0409429334104061,1052.16345214844,1.52478992938995,0.0,22.0,1517.44091796875,-0.165384143590927,6.85405731201172,0.341746121644974,1305.22058105469,425.0,,1.96519804000854,1.0,0.58547580242157,1047.15185546875,2.73729491233826,0.136082768440247,,4.53355503082275,3.0,6.39498090744019,0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,20.0,1.0,0.0,4.10153388977051,1.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,1.98426699638367,1.41421353816986,0.0,7.13445711135864,1.18882751464844,1.41421353816986,5.719651222229,0.682377934455872,5.66446256637573,4.99156379699707,32.5900001525879,0.0707106813788414,4.8303689956665,0.5,2.80806040763855,0.0,0.0,0.0,1.33209192752838,29.0,1.92166829109192,0.0,0.228824555873871,1.39384686946869,0.0,0.0,0.0,0.15811388194561,0.0707106813788414,0.288675129413605,0.0238622296601534,6.0,1.0,0.0,0.0,0.0,1.0,0.0,0.00603731954470277,3.20000004768372,0.0,0.0,0.0,166.020004272461,2.0,-0.0113967172801495,3.0,0.743645429611206,184.655426025391,0.0,0.0,-0.00616778479889035,168.299468994141,0.0,0.0,4.0,157.388046264648,-0.000403932470362633,1.0,0.0,99.636474609375,31.0,0.0,0.288675129413605,1.0,0.0,19.2929401397705,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,44.0,6.0,0.0,6.1258978843689,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.142857149243355,0.0226804614067078,0.0,3.04611206054688,2.30940103530884,0.333333343267441,11.5489377975464,1.87965285778046,1.26491105556488,11.3283681869507,1.29513692855835,13.3283681869507,7.39734125137329,18.4599990844727,0.711809515953064,12.3283681869507,0.428571432828903,4.86370325088501,0.409094631671906,0.0,,6.66418409347534,100.0,3.70324802398682,0.179483890533447,0.293217599391937,3.12102699279785,0.0731386989355087,0.0,,0.136082768440247,0.281063169240952,2.04798078536987,0.300861477851868,8.10000038146973,,0.201364278793335,1.47140455245972,4.0,0.75,0.0,-0.169206961989403,4.0,,0.0,0.902368903160095,310.019989013672,0.0,0.0110401967540383,2.28571438789368,0.7247114777565,425.904693603516,0.0,3.30192732810974,-0.00510398484766483,455.539001464844,0.402368932962418,0.0,11.0,548.991271972656,-0.0427535735070705,5.65685415267944,0.0833333358168602,455.967620849609,125.0,,0.40824830532074,0.0,0.117851130664349,221.301391601562,0.98559856414795,0.0,,1.1148077249527,2.0,1.04044008255005,0
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,6.0,0.0,0.0,1.98559856414795,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.813052535057068,1.0,0.0,3.77446913719177,0.235702261328697,0.0,2.33209204673767,0.0,1.33209192752838,2.70710682868958,17.0699996948242,0.0,0.0,0.5,1.41421353816986,0.0,1.0,0.0,0.0,6.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133489936590195,3.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0432371459901333,2.0,1.0,0.0,0.0,30.0100002288818,1.0,-0.0235078223049641,0.0,0.451079905033112,39.1578178405762,0.0,0.0,0.0,26.5063018798828,0.0,0.0,0.0,11.4356460571289,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,52.0,5.0,1.0,6.09385824203491,0.0,1.0,0.13773438334465,0.0,1.0,0.0,0.0,0.139882996678352,0.0,3.70517730712891,1.45452690124512,2.38110160827637,10.3599882125854,2.8691987991333,1.65096366405487,11.3323707580566,2.09040665626526,15.498556137085,6.97469139099121,12.8900003433228,1.4607275724411,12.498556137085,0.400000005960464,4.87700986862183,0.86568957567215,0.0,0.0,6.16618537902832,83.0,4.26302528381348,0.386499017477036,0.778156936168671,3.69157242774963,0.200674310326576,1.0,0.0,0.359626263380051,1.02590227127075,3.03493571281433,0.0510554276406765,6.69421482086182,,0.928847908973694,2.13674974441528,4.0,0.666666686534882,0.0,-0.0239434111863375,2.55999994277954,,0.0,1.11337172985077,394.010009765625,2.0,-0.00264249811880291,1.12000000476837,0.868041574954987,594.426696777344,0.082981824874878,4.74510288238525,0.000813149963505566,684.901794433594,0.676115989685059,0.0,12.0,929.423034667969,0.000238790380535647,7.38313722610474,0.315641134977341,675.801147460938,106.0,,0.538451671600342,0.0,0.38745841383934,304.895080566406,1.44017744064331,0.164266422390938,,2.30670714378357,2.0,2.47490763664246,0
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,14.0,0.0,0.0,3.3998122215271,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.60517168045044,0.81649661064148,0.0,6.13445711135864,0.78147441148758,0.0,4.8303689956665,0.321975260972977,3.49827718734741,4.12132024765015,35.25,0.117851130664349,2.55346608161926,0.5,2.41421365737915,0.0,0.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.215468630194664,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.112928450107574,4.0,0.0,0.0,0.0,149.020004272461,2.0,-0.0419638343155384,4.0,0.628557920455933,121.218475341797,0.0,1.0,0.0695609524846077,101.745040893555,0.0,1.0,2.0,74.084114074707,-0.0224029868841171,0.0,0.0,44.3887825012207,20.0,0.0,0.0,0.0,0.0,18.3813076019287,0.0,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,40.0,0.0,0.0,6.03434610366821,0.0,1.0,0.0,0.25,2.0,0.0,0.5,0.0,0.0,2.95896434783936,1.0,0.333333343267441,12.6289024353027,2.38121271133423,2.0,10.744101524353,0.88113397359848,13.5189418792725,8.14626407623291,76.75,0.504345059394836,12.5744714736938,0.400000005960464,4.57458591461182,0.239603415131569,0.0,,11.4906749725342,72.0,4.04189395904541,0.0,0.376960664987564,2.24134039878845,0.0,1.0,,0.528958976268768,0.366807729005814,1.5157356262207,0.157751485705376,10.0,,0.327708035707474,0.877664387226105,0.0,0.666666686534882,0.0,-0.112928420305252,4.76033067703247,,0.0,0.0,310.049987792969,3.0,0.091986671090126,4.48000001907349,0.553862750530243,370.547027587891,0.0158113874495029,0.0,-0.0836131647229195,377.6416015625,0.0,0.0,10.0,427.261840820312,0.0268922243267298,1.41421353816986,0.0,349.820404052734,127.0,,0.90824830532074,1.0,0.0,266.973541259766,1.30333185195923,0.16666667163372,,1.48899304866791,0.0,1.64746475219727,0
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,32.0,0.0,0.0,4.56294870376587,4.0,0.0,0.0680413842201233,0.0,2.0,0.0,0.25,0.0340206921100616,0.0,2.31893181800842,1.63299322128296,0.5,7.77446889877319,1.65669620037079,2.30940103530884,7.66418409347534,0.874724686145782,10.3283681869507,5.27602100372314,13.1400003433228,0.556683301925659,4.0,0.5,3.28769373893738,0.219416096806526,0.0,0.0,1.0,42.0,3.02339601516724,0.0,0.253933906555176,1.95700311660767,0.0,0.0,0.0,0.235702261328697,0.321975260972977,1.49162459373474,0.159664884209633,5.14285707473755,0.0,0.170103460550308,0.638071179389954,2.0,1.0,0.0,-0.0666401013731956,1.85185182094574,0.0,0.0,0.0,183.009994506836,2.0,-0.0237717218697071,1.1851851940155,,268.96923828125,0.0,1.0,0.00953202974051237,282.950836181641,0.0,0.0,4.0,346.942077636719,0.00104735454078764,2.82842707633972,0.235702261328697,141.178237915039,41.0,0.0,0.577350258827209,0.0,0.117851130664349,28.812068939209,0.741581618785858,0.0,0.0,1.04044008255005,2.0,0.589255630970001,0
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,68.0,6.0,4.0,6.87831497192383,2.0,2.0,0.151531308889389,0.0,0.0,0.0,0.0,0.220523506402969,0.0,4.44514083862305,0.0,4.24264049530029,12.0,3.43238544464111,0.0,14.0,2.74096465110779,20.0,7.96625518798828,0.0,2.18778157234192,18.0,0.400000005960464,5.94948959350586,1.46616160869598,0.0,0.0,12.0,114.0,5.29674673080444,0.846107721328735,0.878597140312195,4.84090137481689,0.515995383262634,0.0,0.0,0.349957466125488,1.45561730861664,4.45502328872681,0.00296517228707671,7.40816307067871,0.0,1.63631749153137,3.55218243598938,6.0,0.666666686534882,0.0,0.000119040858407971,2.75,0.0,0.0,2.35329961776733,444.0,0.0,-0.00150048302020878,1.07015454769135,0.77088463306427,835.916625976562,0.0718643665313721,10.6222019195557,-0.000113204187073279,1007.58856201172,1.66652488708496,0.0,18.0,1455.30517578125,9.5964605861809e-06,14.9869928359985,0.32772108912468,1230.16259765625,166.0,0.0,0.611111104488373,0.0,0.57248991727829,738.217590332031,1.75586152076721,0.16666667163372,0.0,3.35240936279297,2.0,4.49649143218994,0
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,24.0,0.0,0.0,4.78445720672607,0.0,1.0,0.0,0.0,3.0,0.0,1.5,0.0,0.0,2.26180171966553,1.5,0.0,6.35998821258545,2.76478433609009,0.0,5.16618537902832,0.61237245798111,7.16618537902832,5.207106590271,26.0200004577637,0.0,3.4985556602478,0.333333343267441,2.56066012382507,0.0,0.0,0.0,0.0,24.0,2.91421365737915,0.0,0.61237245798111,1.06066012382507,0.0,0.0,0.0,1.56066012382507,0.20412415266037,0.0,0.0295112244784832,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0123355714604259,1.63265311717987,0.0,0.353553384542465,0.0,294.010009765625,4.0,-0.0018344153650105,5.33333349227905,0.775357007980347,248.885238647461,0.0,0.0,-0.000585625995881855,239.039886474609,0.0,1.0,3.0,274.588073730469,0.0,0.0,0.0,91.9649047851562,28.0,0.0,1.56066012382507,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.353553384542465,0.0,0.0,0
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,42.0,4.0,2.0,5.67926454544067,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.25,0.0588708110153675,0.0,2.96164059638977,2.33481526374817,1.65096366405487,9.77446937561035,2.28994083404541,2.94168281555176,9.33209228515625,1.35229527950287,12.6641836166382,6.85337114334106,20.2299995422363,0.80538660287857,10.9962759017944,0.400000005960464,4.19837713241577,0.427143216133118,0.0,,4.33209180831909,67.0,3.87279200553894,0.159408286213875,0.538695514202118,2.86036610603333,0.0107582872733474,0.0,,0.375553965568542,0.553166747093201,1.81676292419434,0.0558958910405636,7.11111116409302,,0.554040491580963,1.33160018920898,3.0,0.666666686534882,0.0,-0.0208174660801888,2.72222232818604,,0.0,0.504473328590393,289.010009765625,2.0,-0.00371043826453388,1.70414197444916,0.694308638572693,439.542633056641,0.0372678004205227,1.65096366405487,-0.00659563671797514,475.014129638672,0.0680413842201233,0.0,10.0,596.638549804688,0.00912486296147108,5.85380077362061,0.0680413842201233,455.307525634766,84.0,,0.760079681873322,0.0,0.20412415266037,163.102615356445,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,16.0,0.0,0.0,4.55224370956421,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.44203591346741,0.5,0.0,20.4255065917969,1.98872208595276,1.0,7.90347480773926,0.98780071735382,9.85521221160889,4.28445720672607,0.0,0.0,11.6644906997681,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.524890661239624,0.81649661064148,0.0,1.0,0.0,0.462910056114197,0.0,0.0,0.0941488593816757,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0215894691646099,2.25,0.0,0.0,0.0,80.0199966430664,2.0,-0.0465281717479229,4.0,0.78610610961914,218.053359985352,0.0,0.0,0.0210432112216949,194.4990234375,0.0,0.0,2.0,164.844085693359,0.0,1.0,0.0,63.4055480957031,18.0,2.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,30.0,2.0,1.0,4.25661468505859,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0248451996594667,0.0,2.26041460037231,1.63299322128296,0.0,7.35998821258545,1.52456390857697,1.0,7.33237028121948,0.846987187862396,8.33237075805664,5.11288404464722,12.8900003433228,0.426449745893478,5.16618537902832,0.25,3.3938467502594,0.235137492418289,0.0,1.0,1.16618525981903,45.0,2.74318218231201,0.0496903993189335,0.19245009124279,1.89384686946869,0.0,0.0,0.0,0.16666667163372,0.141621857881546,1.30671286582947,0.0800170823931694,5.14285707473755,0.0,0.099380798637867,0.901047587394714,4.0,0.333333343267441,2.0,-0.0457325652241707,2.34375,0.0,0.0,0.20412415266037,154.009994506836,1.0,-0.000653120339848101,1.5,0.624399363994598,286.418701171875,0.0,3.30192732810974,0.0139208091422915,295.133697509766,0.0,0.0,5.0,327.788696289062,-0.00754366395995021,2.82842707633972,0.102062076330185,195.838943481445,42.0,0.0,0.288675129413605,0.0,0.102062076330185,33.2477645874023,0.40824830532074,0.0,0.0,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,2.0,18.0,0.0,0.0,3.30864071846008,0.0,2.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,1.58956229686737,0.0,0.0,7.54893827438354,0.669781148433685,0.0,5.66418409347534,0.283113896846771,4.66418409347534,4.8284273147583,40.4599990844727,0.111803397536278,3.66418385505676,0.400000005960464,2.91421365737915,0.025000000372529,0.0,0.0,2.66418385505676,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.222211331129074,6.0,2.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.129923298954964,5.0,0.0,0.0,0.0,91.0199966430664,2.0,-0.0055545661598444,5.33333349227905,0.595067739486694,136.854614257812,0.0,3.96540641784668,0.0879452005028725,121.180557250977,0.0,0.0,3.0,94.4327774047852,-0.105551101267338,0.0,0.0,65.6001739501953,35.0,0.0,0.0,0.0,0.0,37.582691192627,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,20.0,1.0,0.0,4.32246208190918,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.26478433609009,2.14913988113403,0.0,6.77446889877319,1.45201516151428,1.15470051765442,5.33209180831909,0.602062046527863,5.66418409347534,4.99156379699707,17.0699996948242,0.352062076330185,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.102062076330185,0.866025388240814,0.0,0.0,0.0,0.144337564706802,0.102062076330185,0.577350258827209,0.121041670441628,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0234890133142471,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0351916886866093,5.33333349227905,0.780708372592926,184.660980224609,0.0,1.0,-0.00172868056688458,166.039077758789,0.0,0.0,3.0,149.952331542969,-0.000111453984573018,1.41421353816986,0.0,86.3340072631836,32.0,0.0,0.40824830532074,1.0,0.0,45.535831451416,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,50.0,5.0,1.0,6.74221324920654,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0284601077437401,0.0,3.46377849578857,2.58640933036804,0.333333343267441,12.1344566345215,2.60381054878235,1.26491105556488,11.8306474685669,1.5455687046051,14.6644620895386,8.26758480072021,20.3099994659424,0.85103166103363,13.9965543746948,0.428571432828903,5.23638200759888,0.496643424034119,1.0,,8.8303689956665,113.0,4.43307065963745,0.269301474094391,0.64373117685318,3.41157078742981,0.0979213863611221,0.0,,0.394367456436157,0.52207362651825,2.26314687728882,0.218906715512276,9.09090900421143,,0.432879477739334,1.55943465232849,4.0,0.75,1.0,-0.111241914331913,4.13265323638916,,0.0,1.06115663051605,374.019989013672,0.0,0.00141615828033537,2.5,0.831185400485992,559.388549804688,0.0745356008410454,4.88359355926514,0.00654703052714467,608.65576171875,0.582466721534729,0.0,13.0,757.048583984375,-0.00695978244766593,6.59753942489624,0.0833333358168602,642.791320800781,162.0,,0.70412415266037,0.0,0.107038088142872,355.121734619141,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,48.0,0.0,0.0,4.29235076904297,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.96944260597229,0.0,0.0,19.7867336273193,1.48576152324677,0.0,12.8228025436401,0.620096862316132,28.1671600341797,8.57735061645508,20.2299995422363,0.185576871037483,22.1332111358643,0.5,4.154700756073,0.0,0.0,0.0,22.5183963775635,57.0,5.45373868942261,0.0,0.380759596824646,2.5980761051178,0.0,1.0,0.0,0.365980476140976,0.252803862094879,1.2990380525589,0.700770199298859,10.0,1.0,0.106921404600143,0.0,0.0,1.0,0.0,-0.209085613489151,2.55999994277954,0.0,0.0311739835888147,0.0,31.0699996948242,2.0,-0.163278713822365,3.11111116409302,0.986025989055634,131.132263183594,0.055328331887722,0.0,-0.229183882474899,142.889984130859,0.0,0.0,12.0,194.334045410156,0.251163125038147,0.0,0.0,141.656341552734,111.0,0.0,2.87638831138611,0.0,0.0,74.4488525390625,3.46410155296326,0.866025388240814,0.0,4.76313972473145,0.0,4.76313972473145,0
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,56.0,4.0,2.0,12.3199453353882,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,6.94027423858643,0.0,3.96540641784668,185.032363891602,8.35054874420166,0.0,34.6107025146484,3.43921208381653,125.126884460449,9.13782787322998,0.0,2.57613372802734,61.2214050292969,0.400000005960464,5.6258978843689,2.38648676872253,0.0,,81.8321075439453,98.0,5.10020017623901,0.534344255924225,3.34250426292419,3.58746767044067,0.261235564947128,2.0,,2.39358901977539,3.76210188865662,2.84367418289185,0.128229409456253,10.0833330154419,,7.3593692779541,2.1034984588623,4.0,0.666666686534882,0.0,-0.0819448977708817,4.296875,,0.0,0.797948956489563,192.039993286133,2.0,0.0216234512627125,2.49307489395142,0.58510434627533,1287.28576660156,0.670634925365448,3.96540641784668,0.0366938784718513,1416.76000976562,0.412677943706512,0.0,16.0,1787.41027832031,-0.0857381597161293,6.87156677246094,0.0833333358168602,1707.15209960938,188.0,,0.938832223415375,0.0,0.096225045621395,1282.66845703125,1.94267082214355,0.32772108912468,,2.74542021751404,2.0,3.73111653327942,0
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,54.0,7.0,1.0,6.91035461425781,1.0,1.0,0.0320750139653683,0.25,1.0,0.0,0.0,0.0160375069826841,0.0,3.776038646698,1.24381601810455,1.65096366405487,13.5489377975464,2.66799354553223,1.31037068367004,12.6641836166382,1.50526690483093,16.3283672332764,8.97469139099121,34.1399993896484,0.952211737632751,14.3283681869507,0.428571432828903,5.69837713241577,0.557985067367554,0.0,,13.1028366088867,129.0,5.00492286682129,0.211041703820229,0.380757808685303,3.29775738716125,0.103326462209225,0.0,,0.299839675426483,0.426263362169266,2.63922262191772,0.256491959095001,10.0833330154419,,0.408340811729431,1.70239102840424,5.0,0.75,0.0,-0.0358455255627632,4.88888883590698,,0.0,0.770759522914886,352.019989013672,1.0,-0.0673552751541138,3.515625,0.707627594470978,567.588928222656,0.0240562614053488,6.94562911987305,-0.0819917395710945,613.4287109375,0.461675941944122,0.0,13.0,744.015930175781,0.0583100840449333,7.42840480804443,0.102062076330185,630.649169921875,209.0,,0.810617208480835,2.0,0.0589255653321743,458.708984375,1.22533845901489,0.117851130664349,,1.79251325130463,1.0,2.00341844558716,0
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.0206446647644,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0475345477461815,0.0,2.68297219276428,0.0,1.0,16.0727424621582,1.92871308326721,0.0,10.1179227828979,1.24942862987518,14.2358455657959,5.98312759399414,26.0200004577637,0.61082935333252,14.6781177520752,0.25,3.80453038215637,0.344068020582199,0.0,,4.11792278289795,54.0,3.23902487754822,0.095069095492363,0.474189519882202,2.54033637046814,0.0181848239153624,0.0,,0.246996745467186,0.35610568523407,1.50166130065918,0.0446741841733456,6.125,,0.316126346588135,1.02437734603882,4.0,0.333333343267441,0.0,-0.00941025465726852,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.0216286946088076,1.48760330677032,0.502205848693848,420.462036132812,0.0545544736087322,3.96540641784668,0.00899337232112885,448.896850585938,0.0833333358168602,1.0,8.0,534.913879394531,-0.000291515607386827,4.29827976226807,0.0833333358168602,378.423065185547,60.0,,0.471404522657394,0.0,0.16666667163372,82.1770858764648,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,54.0,6.0,0.0,8.06013774871826,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.0899004265666008,0.0,4.06874370574951,0.0,6.08364343643188,42.6254844665527,3.36055588722229,0.0,19.1390419006348,2.82485914230347,32.2780838012695,8.59385776519775,20.2299995422363,1.35166883468628,59.3483276367188,0.400000005960464,5.03658103942871,0.701646268367767,0.0,0.0,38.4285202026367,89.0,4.76762008666992,0.306734055280685,1.80107724666595,4.19739627838135,0.0787403881549835,0.0,0.0,0.653423190116882,2.0223650932312,2.53098058700562,0.185866162180901,9.09090900421143,1.0,2.3848934173584,1.52339267730713,1.0,0.666666686534882,0.0,-0.0116745391860604,3.1640625,0.0,0.0,0.753461480140686,59.0499992370605,0.0,-0.0748303830623627,1.60000002384186,0.447592109441757,816.74267578125,0.290098965167999,0.0,-0.04653699696064,928.669799804688,0.181443691253662,0.0,17.0,1254.63745117188,0.000314866745611653,3.04182171821594,0.0453609228134155,1133.80932617188,140.0,,1.04875481128693,0.0,0.226804599165916,501.830200195312,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,42.0,0.0,0.0,5.1370677947998,0.0,6.0,0.150000005960464,0.0,0.0,0.333333343267441,0.0,0.212132036685944,0.0,3.39736652374268,0.0,0.0,8.7199764251709,2.68328166007996,0.0,9.99711132049561,2.19736671447754,12.9971113204956,5.39734125137329,6.48000001907349,1.51934850215912,7.35998821258545,0.0,3.94948983192444,1.20000004768372,0.0,0.0,0.0,54.0,3.46410155296326,0.424264073371887,0.670820415019989,2.94948983192444,0.150000005960464,0.0,2.0,0.31622776389122,0.774341642856598,2.28023886680603,0.193961963057518,4.83950614929199,0.0,0.848528146743774,2.0,0.0,0.0,0.0,-0.121226221323013,1.75,0.0,0.0,0.70710676908493,385.019989013672,6.0,-0.096980981528759,0.800000011920929,0.467462420463562,427.7392578125,0.0,7.32539033889771,0.121226221323013,488.227203369141,0.25,0.0,7.0,639.734252929688,0.0,0.0,0.25,365.376647949219,54.0,0.0,0.40824830532074,0.0,0.353553384542465,0.0,0.866025388240814,0.0,0.0,1.11237239837646,0.0,1.41421353816986,0
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,74.0,6.0,0.0,9.00645065307617,0.0,0.0,0.0180421955883503,1.44224953651428,0.0,0.25,0.0,0.0775112137198448,0.0,4.45570087432861,0.0,6.08364343643188,41.956111907959,3.55799293518066,0.0,23.4014472961426,2.42109251022339,37.2524719238281,11.7485589981079,68.2799987792969,1.94392800331116,49.8009910583496,0.5,6.85794830322266,0.683086752891541,0.0,0.0,80.798454284668,141.0,6.69212102890015,0.476093947887421,1.28204202651978,4.81154680252075,0.0747336819767952,0.0,0.0,0.655402481555939,2.11044883728027,4.7221040725708,0.230233624577522,13.0666666030884,0.0,2.02230882644653,2.00908374786377,1.0,1.0,0.0,0.044019591063261,4.88842964172363,4.0,0.0,1.81475341320038,46.0900001525879,0.0,-0.0371074005961418,2.57142853736877,0.701425909996033,870.779846191406,0.155212968587875,0.0,-0.178449273109436,1020.03991699219,0.419026225805283,0.0,25.0,1428.94458007812,0.0321274623274803,3.04182171821594,0.0453609228134155,1462.1005859375,332.0,,1.5527435541153,0.0,0.188461050391197,1044.51696777344,3.20506525039673,0.507657110691071,0.0,6.35879898071289,5.0,6.92584466934204,0
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,76.0,10.0,2.0,9.46307468414307,0.0,2.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0453609228134155,0.0,6.10874891281128,0.0,0.25,22.9022216796875,4.51851749420166,0.0,22.8959693908691,3.07750964164734,25.0037536621094,11.2173318862915,36.2799987792969,2.2628321647644,25.3433246612549,0.5,7.84333658218384,1.48425757884979,0.0,,23.0075092315674,263.0,6.58464813232422,0.779232621192932,0.653543412685394,4.92089414596558,0.480949580669403,0.0,,0.412700355052948,0.948285043239594,4.07997989654541,0.097083754837513,12.4567470550537,,0.93236494064331,3.04322981834412,10.0,1.0,0.0,-0.00285434722900391,6.66666650772095,,0.0,1.47831320762634,721.02001953125,2.0,-0.0494074895977974,4.42361116409302,0.889300465583801,1149.38122558594,0.0,17.7703399658203,0.00151879992336035,1262.38073730469,0.977283895015717,0.0,18.0,1564.95715332031,0.00184839172288775,8.5883092880249,0.20412415266037,1371.00256347656,495.0,,0.696923434734344,0.0,0.144337564706802,1124.48022460938,1.14638590812683,0.0,,1.91570425033569,2.0,2.25047874450684,0
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,56.0,5.0,1.0,7.81633424758911,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0665826052427292,0.5,3.93842387199402,0.608220219612122,3.30192732810974,28.9744453430176,2.95938587188721,1.20855021476746,16.8997497558594,1.89840137958527,25.2456016540527,9.13782787322998,26.2999992370605,1.13068354129791,27.4191474914551,0.5,5.64706563949585,0.837095618247986,0.0,0.0,25.0475521087646,110.0,4.94489479064941,0.260868519544601,0.77947860956192,3.89509630203247,0.0708944946527481,0.0,0.0,0.466481119394302,0.866591334342957,2.67215824127197,0.335371613502502,10.0833330154419,,1.11978113651276,2.1304943561554,3.0,1.0,1.0,-0.202686637639999,4.296875,,0.0,0.849589467048645,192.039993286133,0.0,0.118386186659336,2.49307489395142,0.698118090629578,689.514099121094,0.0592736899852753,1.65096366405487,-0.113509379327297,768.424743652344,0.355642169713974,0.0,16.0,992.730651855469,-0.0234370063990355,6.6689920425415,0.0680413842201233,896.427917480469,192.0,,0.896162390708923,1.0,0.175366476178169,566.345581054688,1.92184162139893,0.19245009124279,,2.66147828102112,3.0,3.72749519348145,0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,82.0,4.0,2.0,11.9580812454224,2.0,4.0,0.0240562614053488,0.0,3.0,0.0,0.451168537139893,0.0447789765894413,0.25,6.6851634979248,5.12322807312012,3.30192732810974,27.6216793060303,4.27240991592407,3.27953839302063,21.446569442749,3.13706588745117,26.8893165588379,13.5436058044434,29.5400009155273,2.1685688495636,35.5335540771484,0.428571432828903,8.68860054016113,1.4793416261673,0.0,0.0,36.8369598388672,199.0,6.6829719543457,0.801738023757935,1.07702970504761,5.77849531173706,0.354189842939377,0.0,,0.403632521629333,1.65428960323334,4.55618572235107,0.433464467525482,16.0555553436279,,2.10011291503906,3.67804598808289,3.0,0.75,1.0,-0.272866606712341,8.22684288024902,,0.0,2.2061812877655,1138.0400390625,3.0,0.0924912318587303,3.99583768844604,0.725577056407928,1180.94067382812,0.088229551911354,6.41050004959106,-0.09268007427454,1337.33093261719,1.09092390537262,0.0,28.0,1782.46008300781,0.0607315376400948,11.7720756530762,0.0680413842201233,2004.66821289062,569.0,,0.816229462623596,1.0,0.135508760809898,1867.35388183594,2.43504238128662,0.252697080373764,,4.17402601242065,3.0,6.2009449005127,0
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,72.0,0.0,0.0,10.1857128143311,6.0,0.0,0.0320750139653683,1.5,4.0,0.0,0.000134164074552245,0.0226804614067078,1.5,5.85579395294189,0.0419208556413651,0.0,25.5856170654297,5.45513010025024,0.013374806381762,26.2224311828613,2.35660624504089,27.6489696502686,12.8199911117554,74.8099975585938,1.18511736392975,15.3286466598511,0.999000012874603,7.16583204269409,0.679265797138214,0.0,,7.16618537902832,-64771104.0,7.61517286300659,0.281063169240952,1.77338039875031,3.89057683944702,0.136082768440247,0.0,,1.94461739063263,1.64145445823669,1.96861410140991,0.510316610336304,16.0,,1.37862288951874,1.3690824508667,5.0,999.0009765625,0.0,-0.459405243396759,6.66666650772095,,0.353553384542465,0.535074770450592,784.059997558594,0.0,0.290989756584167,8.81660938262939,,779.082092285156,0.353553384542465,6.08364343643188,-0.0873698890209198,816.255615234375,0.306186228990555,0.0,14.0,1046.60107421875,0.000604273402132094,3.04182171821594,0.102062076330185,704.123657226562,60000002048.0,,3.0710232257843,0.0,0.0510310381650925,347.911804199219,2.92254185676575,0.433012694120407,,2.45670580863953,1.0,2.15055680274963,0
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,11.2083024978638,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.167783379554749,0.0,5.6815013885498,0.0,3.53277564048767,342.690460205078,5.28805541992188,0.0,39.0298500061035,3.24910378456116,72.059700012207,7.72361469268799,20.2299995422363,4.11722755432129,97.2092590332031,0.400000005960464,4.60906076431274,0.903182327747345,0.0,,367.945831298828,76.0,4.39026069641113,1.06736612319946,1.82985210418701,3.34344482421875,0.0472455583512783,0.0,,1.21040391921997,4.58729219436646,2.35571956634521,0.0684312433004379,8.10000038146973,,4.29719686508179,1.30466866493225,2.0,0.666666686534882,0.0,-0.0143573796376586,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0240753702819347,1.75,0.554841697216034,1512.39709472656,0.163663417100906,0.5,0.00416395533829927,1661.36511230469,0.111111111938953,0.0,13.0,2140.10327148438,-0.00790117960423231,5.11154460906982,0.0555555559694767,1840.65600585938,110.0,,0.952529728412628,0.0,0.222222223877907,863.8642578125,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,146.0,6.0,2.0,15.0352993011475,0.0,1.0,0.510164797306061,0.0,3.0,0.0,0.512992799282074,0.567346453666687,0.5,8.0116662979126,1.26753270626068,13.4611682891846,46.7760009765625,7.21157789230347,6.60259008407593,35.0205078125,4.86746454238892,58.5799865722656,20.8948230743408,26.2999992370605,2.70314836502075,72.014289855957,0.461538463830948,12.2071371078491,1.76588320732117,1.0,0.0,56.5101928710938,566.0,12.9704914093018,0.955172955989838,2.95671677589417,10.2948322296143,0.407919257879257,2.0,0.0,1.83852887153625,2.85223865509033,6.66667222976685,0.867011725902557,23.2806129455566,0.0,3.14197707176208,4.7119140625,0.0,0.857142865657806,1.0,-0.373398035764694,8.02469158172607,1.0,0.180165395140648,3.28653883934021,1062.09997558594,5.0,0.00934505928307772,4.6094183921814,0.844549596309662,1342.4404296875,0.362099081277847,0.200000002980232,-0.103439927101135,1614.43933105469,1.83006012439728,0.0,45.0,2160.51586914062,0.0371392406523228,6.09323167800903,0.94334763288498,2147.04028320312,1966.0,1.0,4.02894496917725,2.0,1.37877488136292,1825.26159667969,8.00644397735596,1.49606931209564,1.0,9.74153327941895,6.0,12.9002256393433,0
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,48.0,5.0,1.0,6.41035461425781,0.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.027377737686038,0.16666667163372,3.54565072059631,1.59817707538605,0.333333343267441,12.5489377975464,2.11989951133728,0.471404522657394,11.9962759017944,1.32718670368195,14.3283681869507,8.10444831848145,26.2999992370605,0.809286773204803,13.3283681869507,0.5,5.36370325088501,0.484410911798477,1.0,,8.99627590179443,125.0,4.08367490768433,0.197141528129578,0.277074754238129,3.24060010910034,0.0960278660058975,0.0,,0.164266422390938,0.298623740673065,2.33665585517883,0.28016585111618,9.09090900421143,,0.260885655879974,1.69104409217834,4.0,1.0,1.0,-0.125993624329567,4.79289960861206,,0.0,0.971404492855072,331.019989013672,2.0,-0.0198973249644041,2.84444451332092,0.922600448131561,487.621490478516,0.0,5.92675113677979,0.0195649471133947,523.408508300781,0.554737865924835,0.0,12.0,625.609985351562,-0.00275255111046135,7.00378656387329,0.0833333358168602,530.844543457031,170.0,,0.40824830532074,0.0,0.117851130664349,312.119781494141,0.925812005996704,0.0,,1.17459428310394,2.0,1.19574868679047,0
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,68.0,12.0,0.0,8.04886054992676,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0556251294910908,0.0,5.04247331619263,0.0,0.5,20.9022216796875,3.72672653198242,0.0,20.8959693908691,2.70170378684998,26.3433246612549,9.8031187057495,36.2799987792969,1.83167719841003,26.0075092315674,0.5,6.87700986862183,1.21447062492371,0.0,0.0,18.6679382324219,183.0,5.65529680252075,0.575298309326172,0.800647616386414,4.78679990768433,0.32354336977005,0.0,0.0,0.377535700798035,0.995038092136383,3.70480060577393,0.0771452113986015,10.5155553817749,,1.05126786231995,2.8459792137146,10.0,1.0,0.0,-0.00887974072247744,5.18559551239014,,0.0,1.33883595466614,443.019989013672,0.0,-0.0229436829686165,2.75,0.56328946352005,1068.56359863281,0.0589993596076965,13.9952611923218,-0.00665261410176754,1207.08374023438,0.916116058826447,0.0,18.0,1542.42736816406,-0.000131152934045531,8.07939052581787,0.20412415266037,1419.36779785156,307.0,,0.52578341960907,0.0,0.117851130664349,1030.66931152344,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,18.0,0.0,0.0,4.2756404876709,3.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.52333450317383,1.80720400810242,0.0,6.77446889877319,1.43071353435516,0.0,5.33209180831909,0.761667251586914,4.33209180831909,4.8284273147583,20.2299995422363,0.361803412437439,3.33209204673767,0.400000005960464,2.91421365737915,0.111803397536278,0.0,0.0,2.33209204673767,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0834003686904907,6.0,1.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0336307436227798,5.0,0.0,0.0,0.0,259.010009765625,2.0,-0.00744553282856941,5.33333349227905,0.879993557929993,189.199462890625,0.0,3.96540641784668,-0.000603174441494048,166.870544433594,0.0,0.0,3.0,130.953964233398,-2.04316365852719e-05,0.0,0.0,90.0571594238281,35.0,0.0,0.0,0.0,0.0,50.9433059692383,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,4.26471567153931,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0265365205705166,0.0,2.29902458190918,0.0,0.333333343267441,9.8620319366455,1.55155122280121,0.0,8.74797058105469,0.870005071163177,11.4959411621094,5.98312759399414,26.0200004577637,0.462780326604843,8.49594116210938,0.400000005960464,3.78769373893738,0.294961512088776,0.0,,2.74797034263611,58.0,3.3650438785553,0.0530730411410332,0.183850407600403,2.30453038215637,0.0,0.0,,0.15921913087368,0.144998252391815,1.4267463684082,0.079175665974617,6.125,,0.148142129182816,1.30473780632019,4.0,0.666666686534882,0.0,-0.0237016510218382,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00582321966066957,1.79999995231628,0.54206246137619,313.070739746094,0.0,3.30192732810974,-0.00221608229912817,332.325347900391,0.0,1.0,7.0,391.3623046875,-0.0284998025745153,5.65685415267944,0.0833333358168602,256.517669677734,62.0,,0.577350258827209,0.0,0.16666667163372,62.6226692199707,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,28.0,1.0,0.0,4.46238088607788,0.0,2.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.81649661064148,2.21007466316223,1.10520946979523,0.0,10.3234071731567,1.09522819519043,0.5,8.32836818695068,0.502274751663208,9.10283660888672,6.40577745437622,46.5299987792969,0.205161347985268,7.77074480056763,0.5,3.80806040763855,0.0866528823971748,1.0,0.0,4.66418409347534,63.0,2.65564846992493,0.0186339002102613,0.0680413842201233,1.74740028381348,0.0,0.0,0.0,0.0481125228106976,0.0481125228106976,0.75670999288559,0.375927805900574,8.0,1.0,0.0277686323970556,0.492799282073975,0.0,1.0,2.0,-0.205221518874168,5.14285707473755,1.0,0.0,0.144337564706802,169.029998779297,2.0,-0.00877491198480129,5.0,0.783368706703186,224.373260498047,0.0,1.31037068367004,0.0888329669833183,211.702728271484,0.0,0.0,6.0,201.816757202148,-0.104447320103645,1.65096366405487,0.0,161.382522583008,76.0,0.0,0.288675129413605,1.0,0.0,104.007804870605,0.492799282073975,0.0,1.0,0.348461717367172,0.0,0.288675129413605,1
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,60.0,6.0,0.0,5.46717262268066,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0385495722293854,0.0,2.73358631134033,0.0,9.1254653930664,19.8702087402344,1.98358631134033,0.0,15.0751104354858,1.24375927448273,24.1502208709717,9.46410179138184,26.0200004577637,0.621879637241364,34.8477058410645,0.200000002980232,5.46410179138184,0.310939818620682,0.0,0.0,22.7725963592529,102.0,5.154700756073,0.108594909310341,0.560362696647644,4.97606754302979,0.0157478805631399,0.0,0.0,0.308396577835083,0.534441113471985,2.87293410301208,0.414049416780472,10.0833330154419,0.0,0.540015280246735,1.65868926048279,0.0,0.25,0.0,-0.00516444118693471,3.3950617313385,0.0,0.0,0.829344630241394,64.0599975585938,0.0,-0.201399818062782,1.5625,0.467355996370316,362.83056640625,0.0629915222525597,0.0,-0.099931813776493,420.418487548828,0.222222223877907,1.0,21.0,583.166259765625,-1.27584589790786e-05,0.0,0.0370370373129845,559.621826171875,174.0,,1.15470051765442,0.0,0.222222223877907,268.025238037109,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,0.0,82.0,1.0,0.0,9.73301696777344,3.0,3.0,0.0125000001862645,0.75,2.0,0.0,0.577757060527802,0.0267489869147539,0.0,5.47358846664429,4.24663543701172,2.67269611358643,23.7071685791016,4.09546566009521,3.15771293640137,18.6610164642334,2.980877161026,27.570405960083,13.0520420074463,85.0800018310547,1.98870313167572,34.3180313110352,0.999000012874603,7.98443508148193,1.04142224788666,1.0,0.0,36.7520942687988,-359738400.0,6.93076658248901,0.453880071640015,1.64073133468628,5.66903686523438,0.171187862753868,1.0,0.0,0.659630239009857,2.16964840888977,5.07322406768799,0.486093074083328,18.0,1.0,2.17092943191528,2.9848895072937,0.0,999.0009765625,3.0,-0.320739209651947,7.55555534362793,1.0,0.0510310381650925,1.8570864200592,850.059997558594,2.0,0.322858929634094,3.52617073059082,,1055.51342773438,0.247892439365387,2.40685200691223,-0.462005227804184,1219.2236328125,0.72409725189209,0.0,30.0,1722.32165527344,0.231220871210098,5.3810887336731,0.0481125228106976,1936.02697753906,17000000512.0,0.0,1.35082602500916,3.0,0.206136032938957,1564.65380859375,3.80339860916138,0.70412415266037,0.0,7.1724853515625,0.0,8.82788944244385,1
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,86.0,10.0,2.0,10.3334226608276,1.0,1.0,0.0481125228106976,0.16666667163372,0.0,0.0,0.0,0.110091738402843,0.0,5.76428174972534,0.0,5.28649950027466,33.9744453430176,4.59571695327759,0.0,22.5676593780518,2.93417930603027,34.1353187561035,12.4138488769531,40.4599990844727,1.98592627048492,33.7994995117188,0.5,8.05855083465576,1.38129711151123,0.0,0.0,27.1353168487549,230.0,7.54687786102295,0.715536236763,1.06082081794739,5.85482692718506,0.338123261928558,0.0,0.0,0.711188077926636,1.2750768661499,4.34612703323364,0.161042869091034,13.4320983886719,2.0,1.54211413860321,3.84638571739197,6.0,1.0,0.0,-0.0528305321931839,5.76000022888184,0.0,0.0,2.10235977172852,512.039978027344,0.0,0.00984272826462984,3.48444437980652,0.669970214366913,1132.21166992188,0.0527046285569668,6.12024211883545,-0.00551478983834386,1292.93566894531,1.15802001953125,0.0,24.0,1726.32922363281,-0.060113862156868,16.2881202697754,0.136082768440247,1621.61083984375,520.0,,1.3820880651474,0.0,0.368390560150146,1218.66540527344,2.69551730155945,0.235702261328697,,3.45888185501099,6.0,5.30639123916626,0
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,36.0,1.0,0.0,7.15088891983032,6.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.32544469833374,3.65134453773499,0.0,10.7744693756104,2.74578189849854,0.5,9.33209228515625,1.61833775043488,9.66418361663818,7.81999111175537,17.0699996948242,0.872890949249268,8.66418361663818,0.5,4.80806064605713,0.571114242076874,0.0,0.0,7.66418409347534,105.0,3.38962864875793,0.239276692271233,0.144337564706802,2.10095357894897,0.125,0.0,0.0,0.102062076330185,0.153093114495277,1.24950933456421,0.119859524071217,10.0,0.0,0.174230858683586,0.901047587394714,0.0,1.0,0.0,-0.0240960605442524,7.11111116409302,1.0,0.0,0.27629292011261,639.010009765625,2.0,-0.0320906601846218,7.0,0.89370346069336,418.973693847656,0.0,6.12046384811401,-0.00358918169513345,403.010223388672,0.144337564706802,0.0,8.0,393.732330322266,-0.000155325047671795,3.30192732810974,0.0,339.317077636719,149.0,0.0,0.288675129413605,1.0,0.0,278.776824951172,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.492799282073975,0
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,266.0,10.0,0.0,29.2009086608887,16.0,5.0,0.216755107045174,3.47503423690796,5.0,0.0,1.04443967342377,0.337295293807983,5.69205045700073,17.0175914764404,10.0068845748901,10.5487842559814,60.4280853271484,14.4987983703613,9.04870414733887,59.1438407897949,9.67719078063965,91.0571899414062,37.0703392028809,52.5999984741211,7.09108352661133,99.3896560668945,0.368421047925949,23.2954025268555,4.05721950531006,10.0,0.0,117.581680297852,1539.0,23.3534145355225,2.88252711296082,4.62308788299561,17.3066139221191,1.51149070262909,10.0,0.0,2.96679353713989,6.98407697677612,15.0360908508301,1.57714867591858,42.7376289367676,6.0,7.70030403137207,9.16255855560303,0.0,0.583333313465118,2.0,-0.595368981361389,17.6399993896484,2.0,0.260422736406326,7.75274085998535,8786.1396484375,5.0,-0.0931890979409218,11.2753019332886,0.830739080905914,3426.56909179688,0.368632912635803,20.6013145446777,-0.405393540859222,4018.89721679688,4.48212814331055,1.0,85.0,5601.2978515625,0.444290906190872,26.9369201660156,0.515291273593903,6115.05078125,9479.0,0.0,6.00155115127563,2.0,0.922935426235199,6469.96630859375,10.4166202545166,1.11297833919525,5.0,19.2524585723877,0.0,24.3240127563477,0
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,76.0,0.0,0.0,14.1977872848511,0.0,0.0,0.0,9.99999971718069e-10,4.0,0.0,4.76220293421648e-06,0.0,0.0,6.34889364242554,0.0,0.0,65.5999298095703,8.67601680755615,0.0,26.3746089935303,4.16231918334961,83.9794998168945,14.0,40.4599990844727,0.0,59.0127639770508,0.999000012874603,6.5,0.0,0.0,0.0,0.0,-2064771072.0,9.0,0.0,7.94174385070801,4.5,0.0,0.0,0.0,4.78086137771606,2.54448986053467,0.0,0.426843076944351,22.2040824890137,2.0,0.0,0.0,0.0,999.0009765625,0.0,-0.146236464381218,6.25,0.0,0.952538251876831,0.0,628.090026855469,6.0,-0.164087653160095,9.67901229858398,,1027.05688476562,3.6535382270813,0.0,0.096902571618557,1098.83435058594,0.0,0.0,18.0,1452.37145996094,0.0,0.0,0.0,865.379821777344,80000000000.0,6.0,5.0,0.0,0.0,0.0,9.0,4.5,0.0,3.0,0.0,0.0,0
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,84.0,12.0,0.0,9.424654006958,0.0,0.0,0.0555555559694767,0.5,0.0,0.0,0.0,0.0666000992059708,0.5,5.21266746520996,0.0,2.10257887840271,27.3961486816406,3.71725249290466,0.0,21.8890380859375,2.35537528991699,31.0028667449951,12.2507123947144,43.3699989318848,1.44989538192749,30.4460468292236,0.444444447755814,8.16470336914062,0.97539508342743,0.0,0.0,24.8255977630615,255.0,7.3140082359314,0.408461213111877,0.648405492305756,5.59568738937378,0.200819447636604,0.0,,0.417766720056534,0.692980468273163,4.39962244033813,0.209698066115379,13.4320983886719,,0.735280394554138,3.56419587135315,8.0,0.800000011920929,0.0,-0.0465331822633743,6.25,,0.0,2.04442381858826,404.049987792969,0.0,-0.0668845921754837,3.72889423370361,0.868154108524323,911.908203125,0.0259728021919727,8.5731258392334,-0.0452144332230091,1031.66455078125,1.28978502750397,0.0,23.0,1341.6640625,0.0533210411667824,11.7915306091309,0.16666667163372,1241.10119628906,538.0,,1.12888205051422,0.0,0.249296993017197,951.216979980469,2.23192000389099,0.20412415266037,,3.14892601966858,4.0,4.09240627288818,0
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,24.0,1.0,0.0,4.7232346534729,3.0,2.0,0.0,0.0,1.0,0.0,0.200000002980232,0.0,0.0,2.61513566970825,2.80396580696106,0.0,7.77446889877319,1.5917249917984,0.81649661064148,6.33209180831909,0.856517195701599,6.66418409347534,5.69867038726807,20.2299995422363,0.413617253303528,5.66418409347534,0.400000005960464,3.30806040763855,0.117851130664349,1.0,0.0,3.33209204673767,45.0,2.30209517478943,0.0,0.149071201682091,1.47839784622192,0.0,1.0,0.0,0.105409257113934,0.127240225672722,0.696923434734344,0.0797122344374657,7.0,1.0,0.0527046285569668,0.20412415266037,0.0,0.666666686534882,1.0,-0.0302930995821953,4.16666650772095,0.0,0.0,0.0,282.010009765625,1.0,-0.00931228045374155,3.83999991416931,0.924959719181061,262.653900146484,0.0,1.65096366405487,-0.000220820147660561,245.887252807617,0.0,0.0,5.0,231.756607055664,-2.96745365631068e-05,2.38110160827637,0.0,171.465881347656,50.0,0.0,0.288675129413605,0.0,0.0,91.2363204956055,0.492799282073975,0.0,0.0,0.40824830532074,0.0,0.20412415266037,1
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,54.0,3.0,0.0,8.61668109893799,0.0,0.0,0.0139754246920347,0.0,0.0,0.0,0.0,0.0792332142591476,0.0,4.28194713592529,0.0,6.08364343643188,49.923755645752,3.48528957366943,0.0,21.0910568237305,2.99183368682861,36.8308143615723,8.59385776519775,12.8900003433228,1.46068716049194,68.5156402587891,0.400000005960464,5.03658103942871,0.712728679180145,0.0,1.0,50.1002349853516,89.0,4.76762008666992,0.30645540356636,1.91557288169861,4.19739627838135,0.0718736127018929,0.0,0.0,0.678756296634674,2.25116658210754,2.53098058700562,0.240552440285683,9.09090900421143,0.0,2.70375323295593,1.52339267730713,0.0,0.666666686534882,2.0,-0.0794284120202065,3.1640625,0.0,0.0,0.753461480140686,11.0600004196167,0.0,-0.0548325553536415,1.60000002384186,0.540101170539856,876.019409179688,0.304461508989334,0.0,-0.0143004897981882,995.768615722656,0.181443691253662,0.0,17.0,1345.72985839844,0.00198118202388287,0.0,0.0453609228134155,1222.97680664062,140.0,5.0,1.04875481128693,0.0,0.226804599165916,548.621520996094,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,46.0,0.0,0.0,9.35552501678467,10.0,11.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.11535501480103,2.24067330360413,0.0,13.3599882125854,3.97065567970276,0.0,12.1661853790283,2.55767750740051,11.1661853790283,9.7781744003296,26.0200004577637,1.63177442550659,10.1661853790283,0.5,6.41421365737915,1.02883875370026,0.0,0.0,9.16618537902832,216.0,4.1819806098938,0.639110505580902,0.0,2.70710682868958,0.389419376850128,0.0,0.0,0.0,0.0,1.73743689060211,0.0296331718564034,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0120891109108925,12.0,0.0,0.0,0.691941738128662,1365.01000976562,2.0,-0.00252518872730434,12.0,0.846763730049133,614.430541992188,0.0,17.1586456298828,-0.000196016044355929,587.484558105469,0.426776707172394,1.0,10.0,544.780700683594,-6.19201682638959e-06,0.0,0.0,494.304351806641,364.0,0.0,0.0,0.0,0.0,440.006530761719,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,52.0,6.0,0.0,7.27794933319092,0.0,0.0,0.020833333954215,0.0,1.0,0.0,0.0,0.0650676786899567,0.333333343267441,3.62457323074341,0.577350258827209,3.30192732810974,27.9744453430176,2.75256586074829,1.20855021476746,15.8997507095337,1.94393134117126,24.1353168487549,8.43072128295898,29.4599990844727,0.993140041828156,32.6225395202637,0.5,5.14706563949585,0.633584558963776,0.0,0.0,19.7637214660645,97.0,4.57158422470093,0.263694375753403,0.968455731868744,3.71862435340881,0.0643035173416138,0.0,0.0,0.450802117586136,0.841096341609955,2.52238631248474,0.27363920211792,9.09090900421143,,0.9914710521698,1.8050400018692,2.0,1.0,0.0,-0.101181469857693,3.59999990463257,,0.0,0.862070739269257,179.039993286133,0.0,-0.0620768368244171,1.9753086566925,0.932828068733215,626.899536132812,0.122357375919819,0.333333343267441,0.0183037575334311,697.917297363281,0.228962242603302,0.0,15.0,909.876647949219,-0.0308779813349247,5.65685415267944,0.0555555559694767,799.546203613281,148.0,,0.873773455619812,0.0,0.205950379371643,404.024444580078,2.09372901916504,0.284517794847488,,2.48133158683777,4.0,3.43489599227905,0
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,42.0,0.0,1.0,7.05317211151123,0.0,3.0,0.0,0.0,2.0,0.0,0.595275402069092,0.0,0.63245552778244,3.58493375778198,2.27727842330933,1.0,13.3234071731567,2.11317276954651,2.55426740646362,11.6604595184326,1.01341319084167,13.434928894043,8.69023418426514,35.5299987792969,0.460827320814133,12.434928894043,0.5,5.180739402771,0.21334744989872,0.0,0.0,7.99627590179443,124.0,4.07063627243042,0.0917870253324509,0.244929805397987,2.65109062194824,0.0519075803458691,0.0,0.0,0.218443363904953,0.122160486876965,1.22642290592194,0.452416032552719,11.0,0.0,0.100987620651722,0.742211937904358,0.0,1.0,2.0,-0.276787459850311,6.69421482086182,1.0,0.0,0.429716378450394,466.029998779297,5.0,0.0146207818761468,6.40000009536743,0.921782612800598,392.719024658203,0.0294627826660872,1.65096366405487,0.125734999775887,383.820404052734,0.278838753700256,0.0,10.0,401.39501953125,-0.169114828109741,1.66881787776947,0.0,343.291046142578,194.0,0.0,0.569035589694977,2.0,0.0,251.399200439453,1.20710682868958,0.235702261328697,2.0,0.617851138114929,0.0,0.603553414344788,1
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,72.0,1.0,0.0,9.44112300872803,3.0,2.0,0.618691682815552,0.0,3.0,0.0,1.14471423625946,1.62499225139618,0.0,5.51050281524658,2.13982629776001,2.38110160827637,56.0325584411621,5.95148086547852,3.43414282798767,18.9847679138184,5.50599527359009,34.9695358276367,9.14626407623291,17.0699996948242,4.40672397613525,49.1483688354492,0.25,5.41051912307739,2.56693148612976,0.0,0.0,30.6069774627686,87.0,5.93211507797241,1.38414108753204,5.27369070053101,5.80195760726929,0.509052932262421,2.0,0.0,1.89839553833008,8.7316255569458,4.22515392303467,0.156807482242584,8.59171581268311,0.0,11.5798082351685,2.56346344947815,0.0,0.333333343267441,0.0,-0.028880937024951,2.07939505577087,1.0,0.232725918292999,1.39059114456177,652.02001953125,3.0,-0.0642595514655113,0.734693884849548,0.593759596347809,1020.95574951172,1.35089671611786,1.0,0.0177376549690962,1272.05615234375,0.55156683921814,0.0,23.0,2093.296875,-0.00300090503878891,2.94168281555176,0.656556189060211,1635.01611328125,156.0,0.0,1.93161869049072,1.0,1.70795953273773,387.035797119141,5.8305549621582,1.57189702987671,0.0,9.18038749694824,0.0,12.0092830657959,0
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,34.0,0.0,0.0,6.48509359359741,4.0,5.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0416666679084301,0.0,4.22960424423218,0.0,0.0,52.0325584411621,2.79036498069763,0.0,14.3168592453003,2.16826391220093,15.6489515304565,5.81999111175537,9.22999954223633,1.43975079059601,20.8467426300049,0.400000005960464,3.9318516254425,0.96167778968811,0.0,0.0,14.3053512573242,60.0,2.91228413581848,0.399506777524948,0.398121684789658,2.30209517478943,0.163663417100906,1.0,0.0,0.117851130664349,0.504103541374207,1.59538793563843,0.201386258006096,6.125,0.0,0.398121684789658,1.10517168045044,0.0,0.666666686534882,0.0,-0.0879903137683868,3.11111116409302,0.0,0.0,0.348461717367172,305.019989013672,2.0,-0.0628165900707245,1.79999995231628,0.570269167423248,427.403930664062,0.0,5.08567523956299,0.0685847923159599,438.240386962891,0.144337564706802,0.0,7.0,485.792266845703,-0.0143641354516149,3.04182171821594,0.102062076330185,362.769256591797,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,144.529846191406,0.492799282073975,0.0,1.0,0.594861328601837,0.0,0.492799282073975,0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,12.0,0.0,0.0,3.02456378936768,0.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,1.15262603759766,0.0,0.0,4.71997594833374,0.963611364364624,0.0,3.69235849380493,0.0,3.33237051963806,3.5773503780365,29.2600002288818,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,1.0,0.258198887109756,0.0,0.0,0.0596734099090099,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0337235257029533,1.33333337306976,0.0,0.0,0.0,109.019996643066,0.0,0.0038868214469403,,0.944438815116882,103.269302368164,0.0,0.0,0.0,84.2656784057617,0.0,1.0,0.0,68.8070449829102,0.0,0.0,0.0,0.0,9.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,52.0,0.0,0.0,6.41131544113159,5.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.333333343267441,0.0160375069826841,0.0,3.42296552658081,3.42215824127197,0.0,11.7744693756104,2.58257651329041,0.81649661064148,11.3320922851562,1.61695730686188,15.9962759017944,8.31999111175537,20.2299995422363,0.846021771430969,14.9962759017944,0.5,5.16583204269409,0.483488887548447,0.0,,9.66418361663818,99.0,4.67706823348999,0.168031319975853,0.765472948551178,3.62157440185547,0.0784944146871567,0.0,,0.487841844558716,0.707322776317596,2.17273831367493,0.0841167643666267,9.09090900421143,,0.567142248153687,1.51341998577118,5.0,1.0,0.0,-0.0306191369891167,3.59999990463257,,0.0559016987681389,0.637136876583099,331.010009765625,1.0,-0.0113081112504005,2.21453285217285,0.788513362407684,574.026794433594,0.0975683629512787,6.94562911987305,1.08727454062318e-05,633.110595703125,0.378354996442795,0.0,14.0,819.947021484375,-0.000138163653900847,3.53277564048767,0.102062076330185,696.141662597656,150.0,,1.19481432437897,0.0,0.0510310381650925,403.102691650391,2.34226155281067,0.348461717367172,,2.63822722434998,1.0,2.54129409790039,0
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,62.0,0.0,0.0,10.2898473739624,6.0,8.0,0.0,0.200000002980232,2.0,0.0,0.0769230797886848,0.0,1.26491105556488,6.01516723632812,3.26492476463318,0.333333343267441,19.0978755950928,3.64804720878601,0.63245552778244,16.9925518035889,2.05512952804565,19.5414905548096,12.2257680892944,52.5999984741211,1.00914525985718,17.6567363739014,0.461538463830948,7.70190715789795,0.562889397144318,0.0,0.0,16.6567363739014,288.0,5.77925729751587,0.343113034963608,0.16666667163372,3.75321888923645,0.160336509346962,0.0,0.0,0.117851130664349,0.159517794847488,2.34330940246582,0.541708528995514,16.0,0.0,0.146816805005074,1.63796746730804,0.0,0.857142865657806,2.0,-0.319130003452301,11.484375,2.0,0.0,1.03950572013855,1129.0400390625,4.0,0.159650325775146,11.324444770813,0.760926187038422,617.683654785156,0.0,6.99169063568115,-0.0796636641025543,611.20849609375,0.47052201628685,0.0,15.0,630.467590332031,-0.28446838259697,5.05460739135742,0.0,587.832824707031,590.0,0.0,0.577350258827209,2.0,0.0,540.671936035156,0.81649661064148,0.0,2.0,0.813052535057068,0.0,0.977283895015717,0
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,72.0,11.0,1.0,8.08999919891357,0.0,0.0,0.0598527938127518,0.0,0.0,0.0,0.0,0.0404723063111305,0.16666667163372,4.66467666625977,0.0,0.965489387512207,16.5489387512207,3.10200142860413,0.0,16.9962768554688,1.99508988857269,21.6604595184326,10.5102252960205,26.2999992370605,1.23905575275421,19.9925518035889,0.5,7.38134145736694,0.808323621749878,1.0,,14.3283681869507,240.0,6.0347375869751,0.311632305383682,0.375571042299271,4.93508815765381,0.165967792272568,0.0,,0.232307806611061,0.420131891965866,3.76968121528625,0.254161566495895,11.484375,,0.419675916433334,3.02161502838135,9.0,1.0,1.0,-0.10690625756979,5.91499996185303,,0.0,1.68752896785736,466.019989013672,0.0,-0.025341933593154,3.5,0.855851531028748,782.235107421875,0.0,13.1246004104614,0.018451664596796,869.837524414062,1.10703253746033,0.0,18.0,1089.708984375,-5.7871326134773e-05,11.2071380615234,0.185395404696465,954.265075683594,408.0,,0.61237245798111,0.0,0.19001992046833,682.738464355469,1.30585181713104,0.0,,1.79898548126221,3.0,2.14255714416504,0
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,40.0,0.0,0.0,7.30520915985107,7.0,7.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,4.48839092254639,2.07099652290344,0.0,12.5489377975464,2.91150546073914,0.125,10.6641836166382,1.74419558048248,11.4386529922485,8.52709770202637,37.2999992370605,1.05655586719513,8.66418361663818,0.444444447755814,5.27005577087402,0.622097790241241,0.0,0.0,7.66418409347534,139.0,3.95028901100159,0.351501196622849,0.0456435456871986,2.13502788543701,0.186048895120621,0.0,0.0,0.0645497217774391,0.0322748608887196,1.33291590213776,0.191857397556305,11.0,1.0,0.0228217728435993,0.817513883113861,0.0,0.800000011920929,1.0,-0.0930832847952843,8.10000038146973,1.0,0.0,0.489681273698807,674.02001953125,1.0,0.00166334968525916,10.0,0.988197445869446,436.058807373047,0.0,9.33325862884521,-0.00427390495315194,418.575042724609,0.283756941556931,0.0,8.0,397.980804443359,-0.000228688033530489,2.07099652290344,0.0,334.842498779297,212.0,0.0,0.40824830532074,1.0,0.0,282.629791259766,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,30.0,0.0,0.0,4.69867038726807,1.0,3.0,0.0510310381650925,0.0,1.0,0.0,0.0,0.0510310381650925,0.0,2.83493375778198,1.04004192352295,0.0,7.71997594833374,2.05929589271545,1.0,7.66474103927612,1.24509978294373,8.83092594146729,5.11288404464722,24.0599994659424,0.797693967819214,5.52617311477661,0.25,3.3938467502594,0.48041707277298,0.0,0.0,1.0,45.0,2.74318218231201,0.102062076330185,0.246399641036987,1.89384686946869,0.0,1.0,0.0,0.20412415266037,0.246399641036987,1.30671286582947,0.136016860604286,5.14285707473755,0.0,0.20412415266037,0.901047587394714,0.0,0.333333343267441,0.0,-0.0657647103071213,2.34375,0.0,0.0,0.20412415266037,319.019989013672,4.0,-0.0698919892311096,1.5,0.392229288816452,311.625305175781,0.0,1.65096366405487,0.0654624551534653,321.555725097656,0.0,0.0,5.0,356.160491943359,0.00218581408262253,1.65096366405487,0.102062076330185,213.625366210938,42.0,0.0,0.288675129413605,0.0,0.102062076330185,36.9691848754883,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.40824830532074,0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,40.0,6.0,0.0,5.16486310958862,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0237628296017647,0.200000002980232,2.65734648704529,1.15470051765442,0.333333343267441,10.5489377975464,1.69802534580231,0.63245552778244,9.99627590179443,1.0724231004715,12.3283681869507,6.69023466110229,29.4599990844727,0.58222097158432,10.3283681869507,0.5,4.3256983757019,0.347453951835632,0.0,,4.66418409347534,77.0,3.53414583206177,0.117238402366638,0.232675105333328,2.7127788066864,0.0226804614067078,0.0,,0.142576977610588,0.208409935235977,1.73736357688904,0.205934926867485,7.11111116409302,,0.169471442699432,1.37377345561981,4.0,1.0,0.0,-0.100861392915249,3.23966932296753,,0.0,0.686886727809906,217.020004272461,0.0,0.0023791769053787,2.0,0.817613482475281,366.640869140625,0.0,3.30192732810974,-0.00613918621093035,391.148651123047,0.117851130664349,,9.0,466.898284912109,-0.0500536113977432,5.65685415267944,0.0833333358168602,352.550903320312,90.0,,0.492799282073975,0.0,0.142258897423744,137.953765869141,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,72.0,12.0,0.0,8.20631504058838,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,4.76248216629028,0.0,0.5,16.1344566345215,3.14650988578796,0.0,16.8306484222412,2.17413783073425,21.2182064056396,10.5102252960205,20.3099994659424,1.44797933101654,21.3289241790771,0.5,7.41501474380493,0.912133514881134,1.0,0.0,19.660737991333,194.0,5.86828327178955,0.354088693857193,0.508158028125763,4.98206186294556,0.199995040893555,0.0,,0.213620916008949,0.688711643218994,4.17620515823364,0.194485813379288,11.484375,,0.725045442581177,3.17931270599365,10.0,1.0,0.0,-0.144476518034935,5.91499996185303,,0.0,1.574538230896,519.02001953125,0.0,0.0687392055988312,2.98224854469299,0.76191908121109,891.723876953125,0.0430331490933895,16.6514511108398,-0.00953247118741274,1008.93151855469,1.08278274536133,0.0,20.0,1294.48803710938,-0.0109715899452567,9.06131935119629,0.20412415266037,1241.92736816406,364.0,,0.469416111707687,0.0,0.117851130664349,989.300842285156,1.42053985595703,0.136082768440247,,2.54259777069092,2.0,3.22885179519653,0
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,38.0,0.0,0.0,5.54531621932983,0.0,6.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.0322748608887196,0.16666667163372,3.34226131439209,0.0,0.0,10.9089260101318,2.17761993408203,0.0,10.4948320388794,1.51993262767792,11.4948320388794,6.52709770202637,32.7000007629395,0.966191947460175,9.10693168640137,0.5,4.43185186386108,0.556435465812683,0.0,0.0,5.99627590179443,81.0,3.29271101951599,0.169924274086952,0.335410207509995,2.42166829109192,0.0745110586285591,0.0,1.0,0.15811388194561,0.378457903862,1.88406312465668,0.366603791713715,7.11111116409302,1.0,0.264359831809998,1.30929589271545,0.0,1.0,0.0,-0.185292974114418,3.92000007629395,0.0,0.0,0.492799282073975,412.029998779297,6.0,-0.176175087690353,2.38016533851624,0.868025302886963,370.242767333984,0.0,6.67872285842896,0.261632174253464,389.223419189453,0.246399641036987,0.0,8.0,438.845947265625,-0.0204705260694027,0.0,0.102062076330185,332.861877441406,94.0,0.0,0.20412415266037,0.0,0.0721687823534012,168.480224609375,0.433012694120407,0.0,1.0,0.654647946357727,0.0,0.637136876583099,0
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,14.0,0.0,0.0,3.91421365737915,0.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.12132024765015,2.30940103530884,0.0,5.35998821258545,0.95710676908493,0.0,4.33237028121948,0.5,3.33237051963806,4.12132024765015,12.0299997329712,0.25,2.0,0.5,2.41421365737915,0.0,0.0,0.0,1.0,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0641189962625504,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.035101056098938,4.0,0.0,0.0,0.0,205.009994506836,4.0,-0.000969520420767367,4.0,0.97301059961319,153.893508911133,0.0,0.5,0.00359972799196839,128.948272705078,0.0,0.0,2.0,93.8138122558594,0.000411349086789414,0.0,0.0,57.7439041137695,20.0,0.0,0.0,0.0,0.0,23.8931541442871,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,16.0,0.0,0.0,3.8655641078949,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.04558110237122,0.5,0.0,13.4872226715088,1.31193137168884,1.0,6.28382921218872,0.66992974281311,6.61592149734497,4.28445720672607,20.2299995422363,0.0,6.88372325897217,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.207019671797752,0.81649661064148,0.0,1.0,0.0,0.182574182748795,0.0,0.0,0.133770808577538,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0292726382613182,2.25,0.0,0.0,0.0,101.019996643066,2.0,-0.066565178334713,4.0,0.808569371700287,160.477310180664,0.0,0.0,0.0289524141699076,141.305999755859,0.0,0.0,2.0,121.043785095215,0.0,1.0,0.0,48.7888107299805,18.0,1.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,58.0,7.0,1.0,7.89691400527954,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.0284601077437401,0.0,4.13044548034668,2.99836802482605,0.333333343267441,14.1344566345215,2.9811589717865,1.26491105556488,13.8306474685669,1.77672851085663,16.6644630432129,9.6817979812622,20.3099994659424,1.03397011756897,15.6644620895386,0.444444447755814,6.23638200759888,0.622426211833954,3.0,,11.4982776641846,173.0,5.16705083847046,0.344237178564072,0.660003066062927,3.80014634132385,0.163856789469719,0.0,,0.394367456436157,0.572937726974487,2.6363730430603,0.2192153185606,11.0769233703613,,0.492405652999878,1.98319828510284,4.0,0.800000011920929,1.0,-0.110812060534954,5.671875,,0.0,1.29445862770081,520.02001953125,0.0,-0.00191934884060174,3.70370364189148,0.66597706079483,708.262084960938,0.0745356008410454,8.56995296478271,0.00298407627269626,767.863159179688,0.737459361553192,0.0,15.0,945.39111328125,0.00192814017646015,7.17834424972534,0.0833333358168602,846.998413085938,280.0,,0.70412415266037,0.0,0.107038088142872,567.505798339844,1.47345280647278,0.16666667163372,,1.59906888008118,2.0,1.68517112731934,0
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,34.0,0.0,0.0,6.8969612121582,7.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.28426694869995,2.12520051002502,0.0,10.3599882125854,2.67588090896606,0.0,9.16618537902832,1.64213347434998,8.16618537902832,7.65685415267944,23.7900009155273,0.984387040138245,7.16618537902832,0.444444447755814,4.91421365737915,0.571066737174988,0.0,0.0,6.16618537902832,122.0,3.12132024765015,0.315416812896729,0.0,1.95710682868958,0.160533368587494,0.0,0.0,0.0,0.0,1.20710682868958,0.09846381098032,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0162158533930779,9.0,0.0,0.0,0.426776707172394,586.010009765625,1.0,-0.0282709784805775,9.14285755157471,0.999926269054413,402.924194335938,0.0,11.2405834197998,-0.00442190608009696,380.191986083984,0.239276692271233,0.0,7.0,341.943817138672,-0.00031278096139431,0.0,0.0,293.960388183594,165.0,0.0,0.0,0.0,0.0,242.073608398438,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,36.0,0.0,0.0,6.25091457366943,6.0,4.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.188982233405113,0.0,3.9591372013092,0.0,1.0,23.4255065917969,3.4376106262207,0.0,11.9034748077393,2.77599596977234,17.8069496154785,5.98312759399414,0.0,1.60095417499542,23.519702911377,0.25,3.80453038215637,1.09458804130554,0.0,0.0,5.90347480773926,54.0,3.23902487754822,0.377964466810226,1.36202049255371,2.54033637046814,0.107142858207226,2.0,0.0,0.534522473812103,1.23035514354706,1.50166130065918,0.0880997404456139,6.125,0.0,1.36202049255371,1.02437734603882,0.0,0.333333343267441,0.0,-0.0181152038276196,2.51999998092651,0.0,0.0,0.333333343267441,268.019989013672,0.0,-0.0434028655290604,1.48760330677032,0.372711688280106,498.044982910156,0.214285716414452,3.96540641784668,0.0181152038276196,534.559753417969,0.0833333358168602,0.0,8.0,633.143127441406,-0.000647004751954228,4.29827976226807,0.0833333358168602,441.573120117188,60.0,2.0,0.471404522657394,0.0,0.16666667163372,93.9672698974609,1.13807117938995,0.16666667163372,0.0,1.04044008255005,0.0,1.13807117938995,0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,50.0,6.0,0.0,6.15104198455811,0.0,0.0,0.0277777779847383,0.142857149243355,1.0,,0.0,0.0248451996594667,0.0,3.21579432487488,0.894427180290222,0.965489387512207,12.9089260101318,2.17541480064392,1.14471423625946,11.9965543746948,1.14061212539673,16.0482978820801,8.26758480072021,52.8199996948242,0.71400249004364,12.3286466598511,0.428571432828903,5.18154048919678,0.431203037500381,0.0,,9.16246128082275,115.0,4.75544691085815,0.141808107495308,0.259400397539139,2.94016623497009,0.0676819086074829,0.0,,0.249071195721626,0.290459334850311,2.23148417472839,0.186470657587051,9.09090900421143,,0.271665543317795,1.74555850028992,4.0,0.75,1.0,-0.090660572052002,4.13265323638916,,0.0,0.788991153240204,290.029998779297,1.0,0.0124858040362597,3.26530623435974,0.879456639289856,492.451721191406,0.0,3.30192732810974,-0.00854060240089893,529.390014648438,0.532657027244568,,11.0,645.596069335938,-0.0379810817539692,6.29469060897827,0.0833333358168602,511.763366699219,166.0,,0.901047587394714,1.0,0.142258897423744,331.091003417969,1.05047678947449,0.0,,1.38447082042694,2.0,1.6854807138443,0
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,22.0,0.0,0.0,5.80332088470459,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.60356736183167,0.0,0.0,22.4255065917969,2.19455361366272,0.0,9.90347480773926,1.30178368091583,8.90347480773926,5.5355339050293,0.0,0.743723392486572,7.90347480773926,0.5,3.41421365737915,0.400891870260239,0.0,0.0,6.90347480773926,54.0,2.06066012382507,0.227284327149391,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0881138369441032,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0356913544237614,6.0,0.0,0.0,0.176776692271233,214.020004272461,2.0,-0.00647038081660867,6.0,0.929753839969635,314.575714111328,0.0,5.67623996734619,0.00551068084314466,283.869598388672,0.0,0.0,4.0,233.209945678711,0.00952977873384953,0.0,0.0,179.773147583008,56.0,2.0,0.0,0.0,0.0,125.920036315918,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,20.0,1.0,0.0,4.83670091629028,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.60626721382141,1.15470051765442,0.0,21.4255065917969,1.77518904209137,0.5,8.90347480773926,1.22607982158661,10.8552122116089,4.99156379699707,0.0,0.188982233405113,15.6162281036377,0.5,2.80806040763855,0.0,1.0,0.0,2.95173740386963,29.0,1.92166829109192,0.0,0.492027997970581,1.39384686946869,0.0,1.0,0.0,0.267261236906052,0.214285716414452,0.288675129413605,0.0995632782578468,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0247477497905493,3.20000004768372,0.0,0.0,0.0,91.0199966430664,1.0,-0.0502453856170177,3.0,0.556036233901978,292.715423583984,0.0,0.5,0.0247305855154991,272.423522949219,0.0,0.0,4.0,248.507400512695,0.000480911694467068,2.0,0.0,153.106109619141,31.0,2.0,0.288675129413605,0.0,0.0,31.3406753540039,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,1
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,36.0,3.0,0.0,4.76037120819092,0.0,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,0.0340200066566467,0.0,2.47171783447266,0.0,0.333333343267441,16.8472099304199,1.77105140686035,0.0,10.6161994934082,0.935352742671967,15.1214036941528,5.98312759399414,33.1199989318848,0.479801148176193,12.2243795394897,0.400000005960464,3.78769373893738,0.326788514852524,0.0,1.0,4.28382921218872,58.0,3.3650438785553,0.0680400133132935,0.260291039943695,2.30453038215637,0.0,0.0,0.0,0.246717259287834,0.198185533285141,1.4267463684082,0.166302517056465,6.125,1.0,0.217172205448151,1.30473780632019,3.0,0.666666686534882,2.0,-0.094686470925808,2.51999998092651,0.0,0.0,0.333333343267441,88.0299987792969,0.0,0.0145000005140901,1.79999995231628,0.578344643115997,349.575714111328,0.0,1.65096366405487,0.020989254117012,370.606842041016,0.0,0.0,7.0,434.606781005859,-0.0455334596335888,4.24264049530029,0.0833333358168602,286.771148681641,62.0,1.0,0.577350258827209,0.0,0.16666667163372,74.6244888305664,0.81649661064148,0.0,0.0,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.0,14.0,0.0,0.0,2.93877744674683,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.45845627784729,1.65096366405487,0.0,5.77446889877319,0.677730917930603,0.0,4.33209180831909,0.256140977144241,3.33209204673767,4.12132024765015,20.2299995422363,0.0645497217774391,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.10556672513485,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.028407771140337,4.0,0.0,0.0,0.0,80.0100021362305,1.0,-0.0412524342536926,4.0,0.726515173912048,116.942230224609,0.0,2.38110160827637,0.0137354787439108,99.5531692504883,0.0,0.0,2.0,71.633186340332,0.00314136478118598,0.0,0.0,40.5281410217285,20.0,0.0,0.0,0.0,0.0,15.4492664337158,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,36.0,4.0,0.0,5.31315803527832,0.0,0.0,0.0215165745466948,0.0,1.0,0.0,0.0,0.0459140762686729,0.0,2.75817728042603,1.04004192352295,0.5,16.0727424621582,1.98894071578979,1.15470051765442,10.2841081619263,1.06484615802765,14.8925657272339,5.98312759399414,12.8900003433228,0.715831577777863,11.0696601867676,0.25,3.78769373893738,0.311291962862015,0.0,1.0,6.90347480773926,54.0,3.37694931030273,0.146382629871368,0.296793252229691,2.19858479499817,0.0,0.0,0.0,0.275484442710876,0.397264182567596,1.73736357688904,0.102226622402668,6.125,0.0,0.310429453849792,0.971404492855072,3.0,0.333333343267441,1.0,-0.0610577873885632,2.51999998092651,0.0,0.0,0.451184451580048,140.020004272461,1.0,0.00928178243339062,1.79999995231628,0.538381934165955,392.147521972656,0.0,2.38110160827637,0.0059094768948853,414.675811767578,0.0,0.0,7.0,489.950592041016,-0.00524678314104676,3.30192732810974,0.0833333358168602,333.8896484375,61.0,1.0,0.577350258827209,0.0,0.16666667163372,116.230491638184,0.741581618785858,0.0,0.0,1.09341299533844,2.0,1.02022004127502,0
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,76.0,5.0,1.0,5.48866558074951,1.0,1.0,0.0492943525314331,0.5,0.0,0.0,0.0,0.0533053055405617,0.0,3.26449775695801,0.0,2.18224716186523,23.7566547393799,2.1961030960083,0.0,21.1112442016602,1.5122252702713,30.3600959777832,6.81155490875244,12.8900003433228,1.01607012748718,22.9952640533447,0.444444447755814,4.96632671356201,0.664100229740143,0.0,0.0,20.3326797485352,217.0,4.08907318115234,0.257945388555527,0.330676555633545,3.46632647514343,0.127864375710487,1.0,0.0,0.147883057594299,0.424865543842316,2.85758924484253,0.160057216882706,11.484375,0.0,0.426442444324493,2.31649661064148,4.0,0.800000011920929,0.0,-0.0828894302248955,4.88842964172363,0.0,0.0,1.14011943340302,415.059997558594,1.0,0.0397389568388462,2.76543211936951,0.925317823886871,541.212829589844,0.0215165745466948,4.25141477584839,-0.0335560068488121,610.684143066406,0.70412415266037,0.0,19.0,783.913391113281,0.0131756281480193,9.28654956817627,0.16666667163372,640.08740234375,387.0,,0.333333343267441,1.0,0.235702261328697,286.402221679688,0.942809045314789,0.0833333358168602,,1.5,2.0,1.88561809062958,0
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,54.0,5.0,1.0,7.25661468505859,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,1.5,0.0263114888221025,0.0,3.79497408866882,3.46410155296326,0.333333343267441,11.7744693756104,3.79687404632568,1.89736664295197,11.3320922851562,1.73333013057709,16.6641845703125,8.48312759399414,20.2299995422363,0.961430132389069,13.6641836166382,0.5,4.99901866912842,0.545080125331879,0.0,,8.33209228515625,99.0,5.32282114028931,0.308763951063156,1.29831671714783,3.24060010910034,0.0833333358168602,0.0,,1.40786898136139,1.22111892700195,2.12610507011414,0.0558812282979488,9.09090900421143,,0.997958481311798,1.52022004127502,4.0,1.0,0.0,-0.0179858915507793,3.1640625,,0.25,1.10355341434479,515.010009765625,3.0,-0.0117854103446007,2.5,0.747404158115387,621.145935058594,0.25,3.30192732810974,-0.00129163509700447,685.753173828125,0.25,0.0,13.0,913.033325195312,0.00752828130498528,5.65685415267944,0.0833333358168602,717.285095214844,152.0,,1.7990380525589,0.0,0.125,406.163848876953,2.27012991905212,0.433012694120407,,2.45670580863953,2.0,2.49030327796936,0
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,32.0,0.0,0.0,5.84606504440308,0.0,3.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.63245552778244,2.98138046264648,1.94416129589081,0.0,11.3234071731567,1.5369668006897,0.81649661064148,9.66045951843262,0.737120270729065,10.434928894043,7.11288404464722,35.5299987792969,0.38865852355957,7.10656118392944,0.428571432828903,4.27005577087402,0.147065356373787,0.0,0.0,5.99627590179443,87.0,3.24318218231201,0.0709536969661713,0.0589255653321743,1.63502776622772,0.041490912437439,0.0,0.0,0.0833333358168602,0.0416666679084301,0.979362547397614,0.454492509365082,9.0,0.0,0.0170103460550308,0.567513883113861,0.0,0.75,1.0,-0.253198981285095,6.125,1.0,0.0,0.306186228990555,328.029998779297,5.0,-0.0359141528606415,8.0,0.500768780708313,255.379318237305,0.0,1.65096366405487,0.155779883265495,238.723480224609,0.20412415266037,0.0,6.0,226.814590454102,-0.159043148159981,0.965489387512207,0.0,177.748413085938,114.0,0.0,0.40824830532074,1.0,0.0,141.299301147461,0.288675129413605,0.0,2.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,46.0,5.0,1.0,5.33396482467651,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0299263969063759,0.0,2.83963227272034,0.0,2.38110160827637,11.4944448471069,1.93585729598999,0.0,10.6644620895386,1.21591067314148,14.3841133117676,7.56047773361206,70.0999984741211,0.712661445140839,13.4951105117798,0.400000005960464,4.71521425247192,0.363393574953079,0.0,,10.0761938095093,76.0,4.16961240768433,0.108950696885586,0.391476660966873,3.03412985801697,0.034330241382122,0.0,,0.2114038169384,0.412392318248749,2.33534574508667,0.115811832249165,8.10000038146973,,0.323749840259552,1.34171581268311,4.0,0.666666686534882,1.0,-0.0546653680503368,3.40828394889832,,0.0,0.565641164779663,234.029998779297,0.0,0.0152388690039515,1.99111115932465,0.605573415756226,490.016387939453,0.0401936918497086,3.96540641784668,-0.0430179908871651,536.364807128906,0.240562617778778,1.0,12.0,671.675048828125,0.0248599257320166,5.55315780639648,0.0833333358168602,563.707275390625,114.0,,0.705118358135223,1.0,0.131445854902267,292.952880859375,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,68.0,5.0,1.0,9.40397262573242,0.0,3.0,0.0320750139653683,0.0,2.0,0.0,0.16666667163372,0.0226804614067078,1.0,5.55237483978271,3.33267259597778,0.0,22.9738216400146,3.60454678535461,0.400000005960464,24.5487785339355,2.38531851768494,27.720386505127,11.1484184265137,45.3400001525879,1.75509476661682,26.6400032043457,0.5,7.19961881637573,0.963147819042206,0.0,,24.4785995483398,185.0,6.01882028579712,0.515406727790833,0.62212473154068,4.21332597732544,0.23909005522728,0.0,,0.400807023048401,0.967409491539001,3.62441825866699,0.412769913673401,13.0666666030884,,0.849719226360321,2.19643259048462,5.0,1.0,0.0,-0.308421969413757,6.55401659011841,,0.0322910100221634,1.21266067028046,814.039978027344,5.0,0.188202619552612,4.57142877578735,0.58455365896225,601.544189453125,0.0,9.24752616882324,-0.0927392691373825,648.765014648438,0.667030155658722,0.0,18.0,797.454528808594,-0.0025418484583497,4.14645862579346,0.102062076330185,741.289367675781,384.0,,1.13090085983276,0.0,0.0721687823534012,650.064086914062,1.73858118057251,0.0,,3.12052822113037,1.0,3.08974194526672,0
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,26.0,0.0,0.0,5.56294870376587,2.0,0.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,2.78080558776855,0.0,0.5,7.77446889877319,2.23359227180481,4.61880207061768,6.66418409347534,0.544331073760986,8.32836818695068,5.86180734634399,9.22999954223633,0.544331073760986,4.0,0.5,3.12589764595032,0.0,0.0,0.0,4.0,38.0,3.02339601516724,0.0,0.272165536880493,0.942809045314789,0.0,2.0,0.0,0.471404522657394,0.544331073760986,0.942809045314789,0.159664884209633,7.0,0.0,0.136082768440247,0.0,0.0,1.0,0.0,-0.0676874592900276,3.06122446060181,0.0,0.0,0.0,358.010009765625,4.0,-0.0312090422958136,6.0,0.952688872814178,250.831970214844,0.0,0.0,0.0148746417835355,235.709167480469,0.0,0.0,4.0,243.230606079102,0.00418941816315055,0.0,0.0,147.032897949219,48.0,0.0,0.81649661064148,0.0,0.0,115.01490020752,0.471404522657394,0.0,1.0,0.942809045314789,0.0,0.235702261328697,0
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,44.0,0.0,0.0,6.54334783554077,3.0,1.0,0.0523782782256603,0.5,0.0,0.0,0.0,0.0370370373129845,0.0,3.41117024421692,0.0,0.0,20.6216793060303,2.49352622032166,0.0,11.1627397537231,1.6868462562561,13.9372091293335,7.39734125137329,40.1300010681152,1.06851434707642,10.2731170654297,0.999000012874603,4.7876935005188,0.632248282432556,0.0,1.0,8.32836818695068,-1474836480.0,4.13358497619629,0.18358501791954,0.318447262048721,2.5294828414917,0.0632261782884598,0.0,0.0,0.19245009124279,0.342844903469086,2.08950853347778,0.380399882793427,11.0,0.0,0.257659107446671,1.45456779003143,5.0,999.0009765625,1.0,-0.199464559555054,5.625,1.0,0.0,0.595522046089172,251.039993286133,3.0,-0.108492955565453,4.44444465637207,,384.123138427734,0.0,7.73231601715088,0.192170277237892,403.256988525391,0.319035589694977,0.0,9.0,471.110229492188,-0.0569314360618591,2.00414514541626,0.102062076330185,354.544067382812,10000000000.0,0.0,0.61237245798111,1.0,0.0721687823534012,213.443450927734,0.642228543758392,0.0,0.0,1.04188847541809,0.0,1.09341299533844,0
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,14.0,0.0,0.0,4.38910722732544,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.60356736183167,0.0,0.0,20.4255065917969,1.48744678497314,0.0,7.90347480773926,0.801783740520477,6.90347480773926,4.12132024765015,0.0,0.454568654298782,5.90347480773926,0.5,2.41421365737915,0.0,0.0,0.0,8.71275329589844,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0903814658522606,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0295781865715981,4.0,0.0,0.0,0.0,80.0199966430664,2.0,0.00195493409410119,4.0,0.60742324590683,200.150161743164,0.0,2.38110160827637,-0.0432625934481621,170.222457885742,0.0,0.0,2.0,121.519538879395,0.0256951116025448,0.0,0.0,71.864372253418,20.0,2.0,0.0,0.0,0.0,26.7819194793701,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,46.0,6.0,0.0,5.02032470703125,0.0,0.0,0.0277777779847383,0.94494080543518,0.0,0.0,0.0,0.0248451996594667,0.0,2.6397123336792,0.0,1.0,12.6833953857422,1.74582409858704,0.0,11.6052093505859,1.07842814922333,15.4352073669434,7.56047773361206,54.3699989318848,0.618550598621368,14.8783884048462,0.400000005960464,4.71521425247192,0.324955672025681,0.0,,11.3755836486816,76.0,4.16961240768433,0.0875446274876595,0.299661338329315,3.03412985801697,0.0258415769785643,0.0,,0.166367247700691,0.301945507526398,2.33534574508667,0.124826036393642,8.10000038146973,,0.235652387142181,1.34171581268311,4.0,0.666666686534882,0.0,0.00100652617402375,3.40828394889832,,0.0,0.565641164779663,135.039993286133,0.0,-0.0434985980391502,1.99111115932465,0.565419733524323,369.583862304688,0.0274249538779259,3.96540641784668,-0.0589735992252827,406.441741943359,0.240562617778778,0.0,12.0,503.678497314453,0.0396401844918728,4.29827976226807,0.0833333358168602,411.869232177734,114.0,,0.705118358135223,0.0,0.131445854902267,197.748870849609,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,28.0,1.0,0.0,5.73667526245117,4.0,4.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.0,3.26478433609009,2.95573782920837,0.0,8.77446937561035,2.15912199020386,0.894427180290222,7.33209180831909,1.13239216804504,7.66418409347534,6.40577745437622,17.0699996948242,0.623945474624634,5.33209180831909,0.5,3.77005553245544,0.301031023263931,0.0,0.0,4.33209180831909,65.0,2.88962864875793,0.176031038165092,0.102062076330185,1.38502776622772,0.0,0.0,0.0,0.144337564706802,0.0721687823534012,0.80258584022522,0.121041655540466,8.0,0.0,0.0510310381650925,0.433012694120407,0.0,1.0,0.0,-0.0234891343861818,5.14285707473755,1.0,0.0,0.288675129413605,385.010009765625,2.0,-0.0351925380527973,7.19999980926514,0.87398511171341,297.102661132812,0.0,3.96540641784668,-0.00172985868994147,277.687622070312,0.0,0.0,5.0,260.008972167969,-0.00010606279829517,1.80720400810242,0.0,190.214294433594,79.0,0.0,0.40824830532074,1.0,0.0,139.993743896484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.96124362945557,0.0,1.0,23.4255065917969,2.22850894927979,0.0,11.9034748077393,1.5802811384201,17.8069496154785,5.98312759399414,0.0,0.710761308670044,23.519702911377,0.25,3.80453038215637,0.401763767004013,0.0,0.0,5.90347480773926,54.0,3.23902487754822,0.125988155603409,0.749118208885193,2.54033637046814,0.0357142873108387,0.0,0.0,0.327326834201813,0.541612565517426,1.50166130065918,0.0556336343288422,6.125,,0.499412149190903,1.02437734603882,4.0,0.333333343267441,0.0,-0.0115326186642051,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0274435672909021,1.48760330677032,0.433594137430191,465.98779296875,0.107142858207226,3.96540641784668,0.0115326186642051,499.026611328125,0.0833333358168602,0.0,8.0,592.494567871094,-0.000373249233234674,4.29827976226807,0.0833333358168602,415.419647216797,60.0,,0.471404522657394,0.0,0.16666667163372,88.9577713012695,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,14.0,0.0,0.0,3.5685338973999,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.02333450317383,1.65096366405487,0.0,5.77446889877319,1.07716023921967,0.0,4.33209180831909,0.511667251586914,3.33209204673767,4.12132024765015,20.2299995422363,0.15811388194561,2.33209204673767,0.5,2.41421365737915,0.0,0.0,0.0,1.33209192752838,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0834003686904907,5.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0336307398974895,4.0,0.0,0.0,0.0,176.009994506836,2.0,-0.00744548672810197,4.0,0.888073801994324,136.439117431641,0.0,2.38110160827637,-0.000602977932430804,115.504119873047,0.0,0.0,2.0,82.9552688598633,-2.09808786166832e-05,0.0,0.0,48.0306434631348,20.0,0.0,0.0,0.0,0.0,18.4910640716553,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,46.0,5.0,1.0,5.11207675933838,0.0,0.0,0.0240562614053488,0.655185341835022,0.0,0.0,0.0,0.0354054644703865,0.0,2.70962476730347,0.0,1.65096366405487,12.3234071731567,1.86096978187561,0.0,10.9962759017944,1.14098691940308,14.6604595184326,7.56047773361206,57.5299987792969,0.63171923160553,14.3246440887451,0.5,4.73638200759888,0.350392550230026,1.0,,9.87730598449707,84.0,4.06383609771729,0.116696782410145,0.354624956846237,3.13352584838867,0.0175515301525593,0.0,,0.222418650984764,0.33730536699295,2.33458280563354,0.253882646560669,8.10000038146973,,0.301672488451004,1.39430165290833,3.0,1.0,1.0,-0.0735588893294334,3.40828394889832,,0.0,0.830066502094269,166.029998779297,0.0,0.0026200816500932,1.99111115932465,0.775250852108002,415.324676513672,0.0215165745466948,2.7494592666626,-0.107116654515266,458.114013671875,0.144337564706802,0.0,12.0,575.706665039062,0.079802118241787,7.30836629867554,0.0680413842201233,468.027191162109,116.0,,0.6910440325737,0.0,0.184195280075073,210.604507446289,1.40924251079559,0.117851130664349,,1.94750583171844,3.0,2.06838130950928,0
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,20.0,1.0,0.0,4.32246208190918,2.0,2.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,2.32544445991516,2.30940103530884,0.0,6.77446889877319,1.24578189849854,1.0,5.33209180831909,0.788675129413605,5.66418409347534,4.99156379699707,17.0699996948242,0.25,4.66418409347534,0.5,2.80806040763855,0.0,0.0,0.0,1.0,29.0,1.92166829109192,0.0,0.20412415266037,1.39384686946869,0.0,0.0,0.0,0.102062076330185,0.102062076330185,0.288675129413605,0.119878880679607,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0240364763885736,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0320155173540115,3.0,0.69539487361908,186.413360595703,0.0,0.5,-0.00395995611324906,168.843612670898,0.0,0.0,4.0,154.640029907227,7.25067948224023e-05,2.0,0.0,104.504852294922,31.0,0.0,0.288675129413605,1.0,0.0,25.5056571960449,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,56.0,0.0,0.0,8.46366691589355,6.0,7.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0456435456871986,0.5,5.31649208068848,0.0,0.5,22.6216793060303,3.61891603469849,0.0,16.2803840637207,2.33032584190369,19.4976005554199,9.51866149902344,41.8199996948242,1.61060583591461,17.4268169403076,0.444444447755814,6.3256983757019,1.12576544284821,0.0,0.0,14.9445676803589,178.0,4.98713827133179,0.338345766067505,0.299561649560928,3.51092386245728,0.195825710892677,1.0,0.0,0.169924274086952,0.410568505525589,2.66231441497803,0.351793944835663,11.0769233703613,1.0,0.437706619501114,1.98399388790131,0.0,0.800000011920929,0.0,-0.274591863155365,6.45333337783813,0.0,0.0,0.865742087364197,685.039978027344,2.0,0.142489314079285,4.6875,0.744081616401672,627.424743652344,0.0,6.93297576904297,0.000657619850244373,658.900390625,0.569035589694977,0.0,13.0,753.372436523438,-0.111529730260372,5.20517730712891,0.102062076330185,644.299926757812,286.0,1.0,0.492799282073975,1.0,0.0721687823534012,504.453338623047,0.777317047119141,0.0,1.0,1.17192828655243,0.0,1.39430713653564,0
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,40.0,5.0,1.0,4.67296409606934,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0265365205705166,0.0,2.54070997238159,0.0,1.0,11.2765130996704,1.63936412334442,0.0,9.91387748718262,1.03218960762024,12.4956617355347,6.69023466110229,17.0699996948242,0.570672154426575,12.4095392227173,0.400000005960464,4.3425350189209,0.308024615049362,1.0,,7.35305213928223,67.0,3.43006896972656,0.0775078386068344,0.256233900785446,2.81349611282349,0.0191561784595251,0.0,,0.137887805700302,0.239258393645287,1.99955224990845,0.204925790429115,7.11111116409302,,0.185670435428619,1.20977282524109,4.0,0.666666686534882,1.0,-0.0650073140859604,3.23966932296753,,0.0,0.469913214445114,124.019996643066,0.0,-0.0019402407342568,1.70414197444916,0.585258722305298,344.71826171875,0.0181848239153624,5.08567523956299,-0.0848665088415146,373.343933105469,0.176776692271233,0.0,10.0,445.743927001953,0.0500330813229084,5.67623996734619,0.0833333358168602,346.479400634766,86.0,,0.402368932962418,0.0,0.142258897423744,129.838806152344,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.0,72.0,5.0,1.0,11.2507123947144,9.0,9.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0356793627142906,0.0,7.17070245742798,2.29101085662842,0.333333343267441,17.3599872589111,4.96645545959473,0.175411596894264,17.1661853790283,3.29872441291809,19.3323707580566,12.3470888137817,26.0200004577637,2.14731168746948,17.3323707580566,0.5,8.32569885253906,1.46899211406708,0.0,0.0,13.1661853790283,363.0,6.38944673538208,0.864569783210754,0.33052721619606,4.60135412216187,0.526162683963776,0.0,0.0,0.214076176285744,0.35010626912117,3.1846866607666,0.0165861845016479,15.0588235855103,0.0,0.379105448722839,2.49182486534119,4.0,1.0,0.0,-0.00550848431885242,9.97229957580566,0.0,0.0,1.43789565563202,1664.01000976562,1.0,-0.00387956574559212,7.84000015258789,0.856010317802429,937.443603515625,0.0,20.674201965332,-0.00030823505949229,972.696838378906,0.836394667625427,1.0,17.0,1084.75,0.00419229781255126,7.09404230117798,0.0833333358168602,966.244750976562,722.0,,0.492799282073975,0.0,0.142258897423744,743.310241699219,0.841260969638824,0.0,0.0,0.95495480298996,2.0,1.23672640323639,0
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,36.0,0.0,1.0,6.10095357894897,1.0,0.0,0.0,0.0,3.0,0.0,1.62865054607391,0.0,0.5,2.9022045135498,0.0,1.65096366405487,10.5489377975464,2.23439359664917,5.60793161392212,8.99627590179443,0.691202044487,12.1028366088867,7.43915748596191,26.2999992370605,0.314668416976929,9.66045951843262,0.400000005960464,4.03658103942871,0.201184466481209,0.0,0.0,6.66418409347534,63.0,3.85084986686707,0.0,0.357374399900436,1.98126077651978,0.0,1.0,0.0,0.454145610332489,0.237883880734444,1.0157356262207,0.263841599225998,9.0,0.0,0.307125389575958,0.544331073760986,0.0,0.666666686534882,2.0,-0.178885534405708,3.92000007629395,1.0,0.0,0.0,328.019989013672,3.0,0.0834374949336052,4.5,0.771445214748383,343.741729736328,0.0294627826660872,0.0,-0.0292562339454889,339.413970947266,0.0,0.0,8.0,378.554138183594,-0.00972561351954937,0.0,0.0,287.789184570312,96.0,0.0,0.977283895015717,2.0,0.0,209.351364135742,1.41222512722015,0.235702261328697,1.0,1.05219888687134,0.0,1.36082768440247,1
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,36.0,4.0,2.0,5.30940103530884,0.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.333333343267441,0.0555555559694767,0.0,2.8273503780365,2.74635624885559,1.0,8.0,2.08425903320312,2.82842707633972,8.0,1.42556965351105,10.0,5.98312759399414,0.0,0.662677943706512,8.0,0.25,3.80453038215637,0.374002814292908,0.0,,2.0,54.0,3.23902487754822,0.111111111938953,0.622008442878723,2.54033637046814,0.0277777779847383,0.0,,0.288675129413605,0.455341815948486,1.50166130065918,0.00321694766171277,6.125,,0.414672315120697,1.02437734603882,4.0,0.333333343267441,0.0,-0.000674050883390009,2.51999998092651,,0.0,0.333333343267441,268.0,2.0,-0.00158949161414057,1.48760330677032,0.52417004108429,399.649078369141,0.0833333358168602,3.96540641784668,0.000674050883390009,423.440002441406,0.0833333358168602,0.0,8.0,508.863311767578,-1.89821894309716e-05,4.29827976226807,0.0833333358168602,366.935913085938,60.0,,0.471404522657394,0.0,0.16666667163372,81.6880569458008,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,42.0,7.0,0.0,5.87831497192383,0.0,1.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,3.33073353767395,1.81689918041229,0.0,10.3599882125854,2.03560137748718,0.25,10.3323707580566,1.22431290149689,11.498556137085,7.23420429229736,12.0299997329712,0.746023893356323,9.49855613708496,0.428571432828903,4.93185186386108,0.467421740293503,1.0,,6.16618537902832,107.0,3.64626431465149,0.158754959702492,0.155150607228279,2.69067072868347,0.0731386989355087,0.0,,0.0833333358168602,0.185395404696465,1.96861410140991,0.052810862660408,8.10000038146973,,0.166773706674576,1.51341998577118,5.0,0.75,1.0,-0.0317377857863903,4.76033067703247,,0.0,0.637136876583099,351.010009765625,1.0,0.00261268648318946,3.11111116409302,0.809008300304413,497.681640625,0.0,8.36400413513184,0.00293505005538464,516.917785644531,0.348461717367172,0.0,9.0,575.552734375,-0.000115770082629751,3.79983568191528,0.102062076330185,463.306518554688,133.0,,0.20412415266037,0.0,0.0721687823534012,289.747436523438,0.433012694120407,0.0,,0.61237245798111,1.0,0.679412364959717,1
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,68.0,6.0,0.0,9.09767532348633,1.0,0.0,0.0277777779847383,0.0,3.0,0.0,0.595275402069092,0.0226804614067078,0.63245552778244,4.72455263137817,2.27924919128418,2.52506470680237,17.6833953857422,3.22158408164978,3.67871379852295,16.9928302764893,1.60436177253723,22.8739528656006,11.2591485977173,51.0499992370605,1.02977311611176,21.2652988433838,0.5,7.13022899627686,0.661624610424042,0.0,0.0,19.3249225616455,181.0,6.18328762054443,0.280906409025192,0.426767140626907,4.24269247055054,0.140148222446442,1.0,,0.394378215074539,0.534531712532043,3.19405055046082,0.423531085252762,13.0666666030884,,0.584307789802551,2.59349179267883,4.0,1.0,0.0,-0.318206131458282,6.55401659011841,,0.0,1.43630719184875,690.039978027344,2.0,0.129867836833,4.57142877578735,0.857482850551605,714.447998046875,0.0138888889923692,3.96540641784668,0.0344964899122715,777.054504394531,0.910551369190216,0.0,18.0,975.557006835938,-0.14877849817276,5.91147565841675,0.0833333358168602,925.726928710938,384.0,,1.03025674819946,1.0,0.117851130664349,807.041687011719,1.59060096740723,0.0833333358168602,,2.25120639801025,2.0,3.15562224388123,0
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,36.0,1.0,0.0,7.15088891983032,6.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.26478433609009,3.4082727432251,0.0,10.7744693756104,2.86622858047485,0.755928933620453,9.33209228515625,1.63239216804504,9.66418361663818,7.81999111175537,17.0699996948242,0.977498888969421,7.33209180831909,0.5,4.77005577087402,0.566196084022522,0.0,0.0,6.33209180831909,111.0,3.59673547744751,0.311972737312317,0.102062076330185,1.88502776622772,0.150515511631966,0.0,0.0,0.144337564706802,0.0721687823534012,1.15613925457001,0.121041655540466,10.0,0.0,0.0510310381650925,0.692513883113861,0.0,1.0,0.0,-0.0234891343861818,7.11111116409302,1.0,0.0,0.40129292011261,639.010009765625,2.0,-0.0351925380527973,9.14285755157471,0.85175895690918,412.594848632812,0.0,7.47342491149902,-0.00172985868994147,392.928497314453,0.216506347060204,0.0,7.0,374.667388916016,-0.000106062878330704,2.00414514541626,0.0,302.905303955078,158.0,0.0,0.40824830532074,1.0,0.0,249.67350769043,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,40.0,6.0,0.0,5.18736553192139,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0243879016488791,0.0,2.76034951210022,1.15470051765442,0.333333343267441,10.8620319366455,1.75689303874969,0.63245552778244,9.914155960083,1.13289678096771,12.4959411621094,6.69023466110229,12.0299997329712,0.616555273532867,10.4959411621094,0.5,4.3256983757019,0.365979224443436,0.0,0.0,4.74797058105469,77.0,3.53414583206177,0.128385365009308,0.252297669649124,2.7127788066864,0.0277777779847383,0.0,0.0,0.146327406167984,0.229483023285866,1.73736357688904,0.116166800260544,7.11111116409302,,0.182033777236938,1.37377345561981,4.0,1.0,0.0,-0.0490492470562458,3.23966932296753,,0.0,0.686886727809906,217.020004272461,0.0,-0.00414477195590734,2.0,0.861812114715576,379.875885009766,0.0,3.30192732810974,-0.00657655717805028,404.299652099609,0.117851130664349,0.0,9.0,478.451812744141,-0.0302154868841171,5.65685415267944,0.0833333358168602,363.579742431641,90.0,,0.492799282073975,0.0,0.142258897423744,143.838577270508,0.901047587394714,0.0,,0.937443673610687,2.0,1.06903564929962,0
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,30.0,0.0,0.0,6.3969612121582,6.0,7.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.02333450317383,2.07099652290344,0.0,9.77446937561035,2.49137377738953,0.0,8.33209228515625,1.51166725158691,7.33209180831909,6.94974756240845,20.2299995422363,0.892133474349976,6.33209180831909,0.5,4.41421365737915,0.505833625793457,0.0,0.0,5.33209180831909,96.0,2.76776695251465,0.269290059804916,0.0,1.70710682868958,0.127916812896729,0.0,0.0,0.0,0.0,1.03033006191254,0.0834003686904907,9.0,1.0,0.0,0.603553414344788,0.0,1.0,0.0,-0.0336307436227798,8.0,0.0,0.0,0.338388353586197,604.010009765625,2.0,-0.00744553282856941,8.0,0.816318571567535,358.569061279297,0.0,9.33325862884521,-0.000603174732532352,334.787200927734,0.176776692271233,0.0,6.0,295.125946044922,-2.04328189283842e-05,0.0,0.0,247.241943359375,120.0,0.0,0.0,0.0,0.0,196.14469909668,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,58.0,4.0,2.0,5.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0277777779847383,0.0,3.11790370941162,0.0,1.0,16.8661212921143,2.15514636039734,0.0,13.9115409851074,1.35291695594788,23.4176731109619,9.19023418426514,23.7900009155273,0.827804267406464,19.8230819702148,0.400000005960464,5.55386018753052,0.443978548049927,0.0,,19.7346210479736,98.0,5.42530345916748,0.137510716915131,0.468372404575348,3.5458288192749,0.0508640855550766,0.0,,0.278477877378464,0.539842069149017,2.83642506599426,0.36079615354538,10.0833330154419,,0.466640889644623,1.9884181022644,4.0,0.666666686534882,0.0,-0.192348569631577,3.80622839927673,,0.0134987309575081,0.779862940311432,124.040000915527,1.0,0.0727537870407104,2.49307489395142,0.665699541568756,447.053955078125,0.0517628118395805,5.08567523956299,0.00242996960878372,503.501495361328,0.397313922643661,0.0,16.0,657.094848632812,-0.1904137134552,5.67623996734619,0.0833333358168602,583.2236328125,185.0,,1.65054321289062,0.0,0.100592233240604,372.110565185547,2.20162796974182,0.41247895359993,,3.45790696144104,2.0,4.35043954849243,0
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,44.0,4.0,2.0,6.72361469268799,2.0,2.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.039283711463213,0.0,3.94268751144409,3.86195755004883,0.5,10.0,2.52705764770508,1.41421353816986,10.0,1.8078898191452,12.0,7.39734125137329,0.0,1.06949031352997,11.0,0.5,4.86370325088501,0.701020896434784,0.0,,7.0,90.0,3.71515321731567,0.310875236988068,0.489636152982712,3.04611206054688,0.126679942011833,0.0,,0.235702261328697,0.551917433738708,2.14388990402222,0.0024793182965368,8.10000038146973,,0.542579114437103,1.59341299533844,4.0,1.0,0.0,-0.000390237284591421,4.0,,0.0,0.745812296867371,486.0,2.0,-0.000219105917494744,2.28571438789368,0.835005283355713,543.285034179688,0.0,6.60350227355957,-0.00111130869481713,579.951843261719,0.353553384542465,0.0,11.0,694.975219726562,0.000260961998719722,7.41257619857788,0.0833333358168602,588.495788574219,121.0,,0.40824830532074,0.0,0.117851130664349,336.254516601562,0.932625710964203,0.0,,1.22850155830383,2.0,1.35230541229248,0
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,42.0,6.0,0.0,6.6337308883667,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0818317085504532,0.0,3.43887400627136,0.0,1.65096366405487,32.1382598876953,2.8092668056488,0.0,14.8552122116089,1.85577392578125,23.7104244232178,6.85337114334106,0.0,0.99654233455658,29.4231777191162,0.400000005960464,4.19837713241577,0.642360031604767,0.0,0.0,17.5679664611816,67.0,3.87279200553894,0.21723484992981,0.940058887004852,2.86036610603333,0.0309294778853655,0.0,0.0,0.516309082508087,0.854308247566223,1.81676292419434,0.0826748162508011,7.11111116409302,0.0,1.04668736457825,1.33160018920898,3.0,0.666666686534882,0.0,-0.0155770406126976,2.72222232818604,0.0,0.0,0.504473328590393,72.0299987792969,0.0,-0.0213967654854059,1.70414197444916,0.553856492042542,593.140625,0.107142858207226,1.65096366405487,-0.00940181501209736,647.274169921875,0.0680413842201233,0.0,10.0,804.811279296875,-0.0114173162728548,5.85380077362061,0.0680413842201233,608.571533203125,84.0,,0.760079681873322,0.0,0.20412415266037,211.006469726562,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,48.0,6.0,0.0,7.24817848205566,0.0,2.0,0.0320750139653683,0.0,2.0,0.0,0.25,0.0143443830311298,0.0,4.18095970153809,3.93623065948486,0.0,11.3599882125854,2.50783920288086,0.666666686534882,11.498556137085,1.88478338718414,13.664740562439,8.10444831848145,3.24000000953674,1.22756779193878,13.3323707580566,0.5,5.380539894104,0.574675142765045,0.0,0.0,10.1661853790283,101.0,3.97466635704041,0.220677733421326,0.544181823730469,3.36525130271912,0.110844880342484,0.0,1.0,0.186338990926743,0.746198892593384,2.5609130859375,0.0776544511318207,9.09090900421143,,0.55903959274292,1.58377695083618,5.0,1.0,0.0,-0.0440445952117443,4.79289960861206,,0.0,0.686886727809906,566.010009765625,4.0,-0.00365963554941118,2.5,0.791617155075073,606.977294921875,0.0372678004205227,8.56995296478271,0.00728225754573941,650.386352539062,0.402368932962418,0.0,13.0,780.302124023438,0.00150726619176567,4.02643537521362,0.102062076330185,718.714538574219,158.0,,0.333333343267441,0.0,0.0589255653321743,477.829650878906,1.04044008255005,0.0833333358168602,,1.62377345561981,1.0,1.54044008255005,0
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,34.0,6.0,0.0,4.88675117492676,0.0,0.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0160375069826841,0.0,2.66068363189697,1.34123075008392,0.0,8.35998821258545,1.61602544784546,0.5,8.33237075805664,1.06246423721313,9.33237075805664,5.81999111175537,12.0299997329712,0.604819536209106,7.33237028121948,0.400000005960464,3.9318516254425,0.344230681657791,0.0,,3.16618514060974,60.0,2.91228413581848,0.087630569934845,0.179558381438255,2.30209517478943,0.0320750139653683,0.0,,0.0833333358168602,0.179558381438255,1.59538793563843,0.0523485392332077,6.125,,0.119705587625504,1.10517168045044,5.0,0.666666686534882,0.0,-0.0301160998642445,3.11111116409302,,0.0,0.348461717367172,233.009994506836,0.0,0.00124404509551823,1.79999995231628,0.84348326921463,367.6083984375,0.0,6.08364343643188,0.00247051776386797,382.603088378906,0.144337564706802,0.0,7.0,429.981048583984,0.000219821071368642,3.04182171821594,0.102062076330185,310.384857177734,64.0,,0.20412415266037,0.0,0.0721687823534012,113.60391998291,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,26.0,2.0,0.0,4.52360343933105,1.0,1.0,0.0,0.25,2.0,0.0,0.25,0.0,0.0,2.11535501480103,1.0,0.5,8.54893779754639,1.58080685138702,2.30940103530884,6.66418409347534,0.497890949249268,8.32836818695068,5.86180734634399,34.1399993896484,0.350577056407928,4.66418409347534,0.5,3.12589764595032,0.0,0.0,0.0,5.43865299224854,38.0,3.02339601516724,0.0,0.144337564706802,0.942809045314789,0.0,0.0,0.0,0.288675129413605,0.203263133764267,0.942809045314789,0.254677981138229,7.0,0.0,0.0294627826660872,0.0,0.0,1.0,0.0,-0.0295709408819675,3.06122446060181,2.0,0.0,0.0,154.020004272461,2.0,-0.0769086703658104,6.0,0.652755260467529,206.188735961914,0.0,0.0,-0.0708061456680298,195.420120239258,0.0,0.0,4.0,202.219284057617,0.0499467551708221,2.0,0.0,112.868125915527,48.0,0.0,0.81649661064148,2.0,0.0,84.0774383544922,0.471404522657394,0.0,0.0,0.942809045314789,0.0,0.235702261328697,0
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,46.0,6.0,0.0,5.15046167373657,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.0284601077437401,0.0,2.69879746437073,0.0,0.333333343267441,12.2689142227173,1.8486419916153,0.0,11.439302444458,1.10390663146973,15.1033935546875,7.56047773361206,60.1599998474121,0.596037983894348,12.9931087493896,0.5,4.69837713241577,0.369146585464478,0.0,,7.66073846817017,88.0,4.26396894454956,0.127193048596382,0.301068603992462,3.00332260131836,0.0202860198915005,0.0,,0.208028450608253,0.25062695145607,1.95252978801727,0.0728546679019928,8.10000038146973,,0.225434228777885,1.44913530349731,4.0,1.0,0.0,-0.00299472757615149,3.40828394889832,,0.0,0.919957399368286,166.039993286133,0.0,-0.0114830313250422,2.28571438789368,0.562451958656311,397.485626220703,0.0124225998297334,3.30192732810974,-0.00538881402462721,433.122100830078,0.19245009124279,1.0,11.0,532.588928222656,-0.0185370221734047,5.65685415267944,0.0833333358168602,411.584991455078,120.0,,0.788675129413605,0.0,0.131445854902267,182.236968994141,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,22.0,0.0,0.0,5.11288404464722,4.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.11535501480103,1.91925978660583,0.0,7.35998821258545,1.84933531284332,0.0,6.16618537902832,1.05767750740051,5.16618537902832,5.5355339050293,26.0200004577637,0.571114242076874,4.16618537902832,0.5,3.41421365737915,0.278838753700256,0.0,0.0,3.16618514060974,54.0,2.06066012382507,0.102062076330185,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0296331718564034,7.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0120891109108925,6.0,0.0,0.0,0.176776692271233,399.010009765625,2.0,-0.00252518872730434,6.0,0.73278671503067,266.808227539062,0.0,5.67623996734619,-0.000196016044355929,240.595443725586,0.0,1.0,4.0,199.819686889648,-6.19201682638959e-06,0.0,0.0,153.058120727539,56.0,0.0,0.0,0.0,0.0,105.439064025879,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,126.0,2.0,1.0,14.3217172622681,7.0,7.0,0.136082768440247,0.5,3.0,0.0,1.04277527332306,0.45179671049118,0.0,8.81054210662842,9.1124792098999,2.40685200691223,23.5489387512207,8.77551078796387,4.10960149765015,24.6641845703125,7.42953157424927,40.4386520385742,16.1733627319336,37.2999992370605,5.86364459991455,47.9925537109375,0.5,10.2506017684937,4.3814902305603,2.0,0.0,41.9925537109375,352.0,10.4234132766724,3.38740253448486,5.25473880767822,9.25158786773682,2.14462399482727,2.0,0.0,2.49027132987976,8.56502246856689,7.23648548126221,0.194829627871513,16.84375,1.0,11.2857599258423,5.7530345916748,0.0,1.0,2.0,-0.0969144254922867,5.52268266677856,1.0,0.364250779151917,4.46832084655762,2454.02001953125,3.0,0.0143301393836737,2.51239681243896,0.711322665214539,1986.7763671875,0.623733997344971,10.9977159500122,-0.00477427337318659,2449.72509765625,3.14135909080505,0.0,46.0,3851.10546875,-0.0197735857218504,12.8106775283813,0.158069118857384,4209.3828125,926.0,0.0,2.98756384849548,2.0,0.54302453994751,3418.43774414062,7.19423627853394,1.09257674217224,0.0,11.3045988082886,0.0,15.7465448379517,1
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,60.0,6.0,0.0,8.4300012588501,0.0,0.0,0.015625,0.333333343267441,0.0,0.0,0.0,0.0848437622189522,0.0,4.21500062942505,0.0,9.1254653930664,44.3999519348145,3.46500039100647,0.0,20.471134185791,3.00033211708069,34.942268371582,9.46410179138184,40.4599990844727,1.44122493267059,67.7189712524414,0.200000002980232,5.46410179138184,0.720612466335297,0.0,0.0,47.624584197998,102.0,5.154700756073,0.313431233167648,1.94658207893372,4.97606754302979,0.0792395025491714,0.0,0.0,0.678750097751617,2.28286099433899,2.87293410301208,0.26345294713974,10.0833330154419,2.0,2.75499200820923,1.65868926048279,0.0,0.25,0.0,-0.0026102380361408,3.3950617313385,0.0,0.0,0.829344630241394,64.0599975585938,0.0,-0.131546303629875,1.5625,0.39941480755806,879.179260253906,0.316958010196686,0.0,-0.06011813133955,1014.87487792969,0.222222223877907,0.0,21.0,1413.4326171875,-0.000180177419679239,0.0,0.0370370373129845,1369.78271484375,174.0,,1.15470051765442,0.0,0.222222223877907,663.156982421875,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,64.0,0.0,0.0,10.9222850799561,5.0,4.0,0.0320750139653683,0.0,3.0,0.0,0.75,0.0226804614067078,0.0,6.38555717468262,7.08230113983154,0.0,23.0727424621582,5.3569188117981,0.75,14.664740562439,4.84381055831909,18.6647415161133,10.4413108825684,0.0,2.84803986549377,19.3323707580566,0.999000012874603,6.76027870178223,1.33316838741302,0.0,0.0,15.3323707580566,-2064771072.0,5.26882028579712,0.658594012260437,2.84441614151001,4.69643259048462,0.354050278663635,0.0,0.0,1.11785113811493,3.69258403778076,3.18664884567261,0.111471682786942,15.0,0.0,1.87026572227478,2.00621938705444,5.0,999.0009765625,0.0,-0.0701149702072144,7.30246925354004,0.0,0.176776692271233,0.98559856414795,1086.02001953125,7.0,0.000750403909478337,4.16528940200806,,916.628662109375,0.0,12.7214765548706,0.0113037824630737,1000.74603271484,0.594861328601837,0.0,19.0,1287.19946289062,0.00216251704841852,4.73470640182495,0.102062076330185,1229.67822265625,14000000000.0,,0.9112309217453,0.0,0.0721687823534012,915.294860839844,2.28791379928589,0.0,0.0,3.22024416923523,1.0,2.34079647064209,0
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,38.0,2.0,0.0,4.43072128295898,3.0,3.0,0.302749425172806,0.0,0.0,0.0,0.0,0.314269691705704,0.0,3.13299322128296,0.0,0.5,7.0,2.71811199188232,0.0,8.0,2.16918921470642,11.0,4.69023466110229,0.0,1.7165778875351,2.0,0.333333343267441,3.44948983192444,0.827721059322357,2.0,0.0,0.0,40.0,3.1224536895752,0.235702261328697,0.620602428913116,2.63299322128296,0.0,2.0,0.0,0.333333343267441,0.877664387226105,2.17429327964783,0.00297404243610799,3.9375,0.0,0.510688245296478,1.16666662693024,0.0,0.5,0.0,0.00018538095173426,1.23966944217682,0.0,0.0,0.353553384542465,282.0,0.0,-0.00139288359787315,0.489795923233032,0.447227895259857,382.605682373047,0.0,5.29611921310425,-0.000279518630122766,444.955505371094,0.0,0.0,2.0,598.815124511719,0.0,7.57858276367188,0.416666656732559,99.3172607421875,36.0,0.0,0.40824830532074,0.0,0.471404522657394,0.0,0.813052535057068,0.0,0.0,1.20412409305573,0.0,0.766032338142395,0
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,64.0,6.0,0.0,8.82332038879395,1.0,0.0,0.0277777779847383,0.0,2.0,0.0,0.5,0.043919637799263,0.5,4.65366125106812,1.19389832019806,1.98270320892334,23.6216793060303,3.477290391922,2.49915194511414,17.2803840637207,1.60915231704712,24.7814311981201,10.5520420074463,41.8199996948242,1.07780790328979,20.3983058929443,0.5,6.57538747787476,0.538180232048035,0.0,0.0,20.8851184844971,176.0,6.10822629928589,0.276656687259674,0.483002573251724,3.65447378158569,0.0939000621438026,1.0,0.0,0.540044903755188,0.584433495998383,3.24380040168762,0.300720065832138,12.0714282989502,1.0,0.464042842388153,1.84395241737366,4.0,1.0,0.0,-0.249794781208038,5.77777767181396,0.0,0.0,1.24631714820862,494.040008544922,2.0,0.169149279594421,4.88888883590698,0.913740158081055,717.239807128906,0.0,3.53277564048767,-0.0679980739951134,773.147521972656,0.556294977664948,0.0,15.0,946.474548339844,0.0127077400684357,5.98511123657227,0.0833333358168602,800.034729003906,335.0,1.0,1.18972265720367,1.0,0.142258897423744,653.271606445312,1.31986618041992,0.0,1.0,2.30465960502625,2.0,2.19481444358826,0
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,16.0,0.0,0.0,3.31649661064148,0.0,0.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.5,1.31649661064148,0.0,0.0,6.54893827438354,0.695705771446228,1.41421353816986,4.99627590179443,0.287457466125488,5.43865299224854,4.28445720672607,26.2999992370605,0.0,2.33209204673767,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.0833333358168602,0.81649661064148,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.279182076454163,5.0,0.0,0.0,0.0,0.0,0.5,1.0,-0.17918872833252,2.25,1.0,0.0,0.0,80.0199966430664,1.0,0.0687391087412834,4.0,0.609928071498871,96.6699295043945,0.0,0.0,-0.0291414204984903,82.7786712646484,0.0,0.0,2.0,73.9076538085938,0.0,0.0,0.0,32.7976722717285,18.0,0.0,0.40824830532074,1.0,0.0,0.0,0.40824830532074,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,48.0,3.0,3.0,6.6019139289856,0.0,0.0,0.020833333954215,0.0,3.0,0.0,0.766309440135956,0.0718169510364532,0.0,3.38429045677185,2.18224716186523,3.96540641784668,10.7744693756104,2.67296552658081,5.7439980506897,10.3320922851562,1.9035667181015,14.6641836166382,7.72361469268799,20.2299995422363,0.936448574066162,15.3283681869507,0.400000005960464,4.6258978843689,0.546936571598053,0.0,,6.66418409347534,76.0,4.25015163421631,0.203934460878372,1.00749111175537,3.70183181762695,0.0394672341644764,0.0,,0.469576835632324,0.985879242420197,2.08798956871033,0.0553658790886402,8.10000038146973,,1.11300384998322,1.34559619426727,2.0,0.666666686534882,0.0,-0.0235875025391579,2.93877553939819,,0.0,0.636894524097443,394.010009765625,3.0,0.00337889976799488,1.55017304420471,0.492135286331177,540.327697753906,0.13239449262619,1.0,-0.00384702370502055,596.320495605469,0.16666667163372,0.0,14.0,787.4267578125,-0.00465891277417541,4.29827976226807,0.0555555559694767,686.011596679688,109.0,,0.856304705142975,0.0,0.222222223877907,262.988006591797,2.34109139442444,0.383276641368866,,2.75576376914978,4.0,3.51055836677551,0
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.0,20.0,0.0,0.0,3.80902099609375,2.0,1.0,0.0,0.0,1.0,0.0,0.25,0.0,0.0,1.88602602481842,2.14913988113403,0.0,6.77446889877319,1.25726962089539,1.15470051765442,5.33209180831909,0.413262367248535,5.66418409347534,4.99156379699707,20.2299995422363,0.170555755496025,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.0912870913743973,0.866025388240814,0.0,1.0,0.0,0.182574182748795,0.0527046285569668,0.577350258827209,0.096297264099121,6.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0196815580129623,3.20000004768372,0.0,0.0,0.0,139.009994506836,1.0,-0.0427490584552288,5.33333349227905,0.509766697883606,175.262023925781,0.0,1.0,0.0116288773715496,159.869140625,0.0,0.0,3.0,145.18083190918,0.00265310751274228,1.41421353816986,0.0,79.3972930908203,32.0,0.0,0.40824830532074,0.0,0.0,40.8301239013672,0.288675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.27005577087402,1.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,2.26174092292786,2.14913988113403,0.0,6.77446889877319,1.52161490917206,1.41421353816986,5.33209180831909,0.876258373260498,5.33209180831909,4.99156379699707,17.0699996948242,0.096225045621395,4.66418409347534,0.5,2.80806040763855,0.0,1.0,0.0,1.33209192752838,29.0,1.92166829109192,0.0,0.331927299499512,1.39384686946869,0.0,1.0,0.0,0.235702261328697,0.096225045621395,0.288675129413605,0.130912289023399,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0452584512531757,3.20000004768372,1.0,0.0,0.0,195.009994506836,2.0,-0.0154173374176025,3.0,0.473780661821365,192.821578979492,0.0,0.5,-0.00464056432247162,177.770446777344,0.0,0.0,4.0,163.689727783203,-0.000139789131935686,2.0,0.0,100.033668518066,31.0,0.0,0.288675129413605,0.0,0.0,18.7549419403076,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,90.0,5.0,1.0,10.6138029098511,2.0,2.0,0.0654083490371704,0.142857149243355,2.0,0.333333343267441,0.25,0.114277958869934,0.0,6.09103918075562,2.98093318939209,2.94168281555176,20.6289024353027,4.72973823547363,3.26598644256592,21.076473236084,3.27039837837219,28.9346904754639,13.1209554672241,77.2300033569336,2.49168848991394,31.3496513366699,0.5,8.63022899627686,1.42127394676208,0.0,,29.8476505279541,279.0,7.53480291366577,0.754258751869202,1.30808699131012,6.30224084854126,0.32911878824234,2.0,,0.668660879135132,2.06618690490723,5.36687803268433,0.26007816195488,14.4099721908569,,2.28798365592957,3.69942998886108,5.0,1.0,1.0,-0.158165335655212,6.43787002563477,,0.0,2.19055509567261,990.049987792969,4.0,0.0437495745718479,3.32179927825928,0.94087940454483,1110.07092285156,0.135838285088539,6.97049140930176,0.0449223928153515,1285.29052734375,1.36769187450409,0.0,28.0,1757.34606933594,-0.114078253507614,9.5262804031372,0.157617628574371,1783.37622070312,596.0,,1.145756483078,1.0,0.241395398974419,1480.482421875,2.80392289161682,0.317509919404984,,4.99121141433716,1.0,6.55738353729248,0
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,36.0,6.0,0.0,4.1258978843689,0.0,0.0,0.0277777779847383,0.200000002980232,0.0,0.0,0.0,0.0226804614067078,0.0,2.2296154499054,0.0,0.333333343267441,9.54893779754639,1.47140455245972,0.0,8.66418361663818,0.823732376098633,11.3283681869507,5.98312759399414,34.1399993896484,0.439643979072571,8.32836818695068,0.400000005960464,3.78769373893738,0.273011863231659,4.0,,2.66418385505676,58.0,3.3650438785553,0.0453609228134155,0.157134845852852,2.30453038215637,0.0,0.0,,0.136082768440247,0.123928338289261,1.4267463684082,0.250457733869553,6.125,,0.122796855866909,1.30473780632019,0.0,0.666666686534882,0.0,-0.0724458023905754,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0126350112259388,1.79999995231628,0.359843552112579,325.779174804688,0.0,3.30192732810974,-0.0102426623925567,348.132080078125,0.0,1.0,7.0,408.580535888672,-0.112593859434128,5.65685415267944,0.0833333358168602,264.953247070312,62.0,,0.577350258827209,2.0,0.16666667163372,60.876350402832,0.81649661064148,0.0,,0.760079681873322,0.0,1.13807117938995,0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,22.0,2.0,0.0,4.7232346534729,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.67316436767578,1.91925978660583,0.0,7.77446889877319,1.39193475246429,0.0,6.33209180831909,0.698135018348694,5.33209180831909,5.5355339050293,20.2299995422363,0.359053403139114,4.33209180831909,0.5,3.41421365737915,0.170555755496025,2.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0527046285569668,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0898816660046577,7.0,1.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0312512777745724,6.0,0.0,0.0,0.176776692271233,282.010009765625,2.0,-0.0216246005147696,6.0,0.871453404426575,251.791549682617,0.0,5.67623996734619,0.00188035704195499,227.925369262695,0.0,0.0,4.0,188.574081420898,0.0119093786925077,0.0,0.0,142.990936279297,56.0,0.0,0.0,0.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,82.0,6.0,0.0,14.3969869613647,0.0,3.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0655177310109138,0.0,11.1060810089111,2.60468912124634,0.333333343267441,51.2953643798828,11.2886247634888,0.478091448545456,42.2656745910645,9.15103435516357,58.8993225097656,13.4328746795654,110.959999084473,8.21018314361572,49.6327514648438,0.454545468091965,8.59346580505371,5.11293649673462,0.0,0.0,46.1238098144531,307.0,7.32878637313843,4.05038070678711,3.89029359817505,5.23523759841919,2.44117069244385,0.0,0.0,2.58399653434753,6.37894535064697,4.01741123199463,0.341792225837708,16.0555553436279,,5.63368225097656,2.57637596130371,4.0,0.833333313465118,0.0,-0.258440911769867,8.22684288024902,,0.335410207509995,1.54124927520752,850.070007324219,4.0,0.201358571648598,6.14400005340576,0.681429505348206,1418.84057617188,0.0,5.32517290115356,-0.194342568516731,1551.7314453125,0.836242616176605,0.0,22.0,1910.88977050781,0.0954204350709915,5.51069116592407,0.0833333358168602,1798.82666015625,708.0,,1.41957592964172,0.0,0.142258897423744,1452.2431640625,2.27692127227783,0.0,,3.26561498641968,2.0,2.90467572212219,0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,30.0,6.0,0.0,3.83396482467651,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0143443830311298,0.0,2.13429045677185,0.0,0.0,7.77446889877319,1.33554911613464,0.0,7.33209180831909,0.756193578243256,8.66418361663818,5.11288404464722,20.2299995422363,0.427994102239609,5.66418409347534,0.25,3.3938467502594,0.242140486836433,0.0,,1.33209192752838,45.0,2.74318218231201,0.0286887660622597,0.086066298186779,1.89384686946869,0.0,0.0,,0.0745356008410454,0.0745356008410454,1.30671286582947,0.0549920089542866,5.14285707473755,,0.0573775321245193,0.901047587394714,5.0,0.333333343267441,0.0,-0.0175801925361156,2.34375,,0.0,0.20412415266037,127.01000213623,0.0,-0.00918847601860762,1.5,0.456960737705231,270.770050048828,0.0,6.08364343643188,-0.000699272553902119,280.435668945312,0.0,0.0,5.0,309.035888671875,-2.80631793430075e-05,3.04182171821594,0.102062076330185,183.180419921875,42.0,,0.288675129413605,0.0,0.102062076330185,28.9534301757812,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,68.0,3.0,2.0,11.2147979736328,4.0,4.0,0.0,0.0,4.0,0.0,1.57018625736237,0.0,0.0,6.02148389816284,8.21028804779053,0.25,16.7744693756104,4.9705982208252,2.80009412765503,15.3320922851562,2.67428755760193,19.9962768554688,12.6044483184814,20.2299995422363,1.40342795848846,16.6641845703125,0.454545468091965,7.371009349823,0.717503070831299,3.0,0.0,13.3320922851562,254.0,6.83991765975952,0.61377340555191,1.11366438865662,3.98598146438599,0.223943501710892,0.0,0.0,1.07542383670807,0.893750965595245,2.12475252151489,0.0848287791013718,16.0,1.0,0.51108193397522,1.21653461456299,0.0,0.833333313465118,1.0,-0.022271515801549,8.14404392242432,0.0,0.0912870913743973,1.12832462787628,1441.01000976562,4.0,-0.0212020892649889,9.953125,0.811188697814941,919.804077148438,0.0,7.21301317214966,-0.00853828620165586,943.68994140625,0.456948459148407,0.0,16.0,1091.09545898438,0.0061208033002913,4.95931768417358,0.0,925.209045410156,562.0,0.0,1.90403020381927,2.0,0.0,787.005798339844,2.15403032302856,0.0,0.0,1.84424364566803,0.0,1.09887707233429,1
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,86.0,5.0,1.0,,3.0,5.0,,1.5,0.0,0.0,0.0,,0.0,,0.0,0.25,25.8111476898193,,0.0,27.8375396728516,,32.1578102111816,,55.0900001525879,,28.274356842041,0.444444447755814,,,0.0,0.0,24.3286151885986,255.0,,,,,,1.0,0.0,,,,0.350620776414871,13.4320983886719,,,,5.0,0.800000011920929,0.0,-0.186299592256546,5.76000022888184,,,,884.049987792969,3.0,0.0318580716848373,4.0,0.724319577217102,,,14.5337781906128,-0.125697672367096,,,0.0,22.0,,0.197771072387695,7.61336517333984,,,544.0,,,0.0,,,,,,,1.0,,0
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,22.0,0.0,2.0,4.41421365737915,0.0,0.0,0.0,0.0,2.0,0.0,2.28942847251892,0.0,0.0,1.95710682868958,0.0,1.0,6.0,1.56066012382507,5.65685415267944,5.0,0.728553414344788,6.0,5.154700756073,0.0,0.0,4.0,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.603553414344788,1.33333337306976,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.00322314188815653,6.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.000661304569803178,2.22222232818604,0.0,0.0,0.0,195.0,2.0,-0.00161157094407827,3.0,0.600204646587372,265.777587890625,0.125,0.0,0.000661304569803178,249.354232788086,0.0,0.0,4.0,258.468414306641,0.0,0.0,0.0,142.002975463867,29.0,0.0,0.666666686534882,2.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,2
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,26.0,0.0,0.0,3.8998122215271,1.0,2.0,0.0589255653321743,0.0,1.0,0.0,0.0,0.0,0.0,2.20517730712891,0.81649661064148,0.0,7.13445711135864,1.62030005455017,1.0,6.99655437469482,0.901708245277405,8.21792888641357,4.40577745437622,26.0300006866455,0.495812296867371,2.33209204673767,0.333333343267441,2.8938467502594,0.117851130664349,0.0,0.0,0.0,29.0,2.38962864875793,0.0,0.227670907974243,1.64384686946869,0.0,1.0,0.0,0.20412415266037,0.176776692271233,1.12993609905243,0.239799708127975,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.177006289362907,1.63265311717987,0.0,0.0,0.0,195.020004272461,2.0,0.0592698305845261,0.979591846466064,0.524207830429077,207.107940673828,0.0,0.5,-0.00216339901089668,214.032730102539,0.0,0.0,2.0,240.170623779297,0.0,1.41421353816986,0.144337564706802,58.1336135864258,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,1.0,0.433012694120407,0.0,0.0,0
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,84.0,5.0,1.0,12.1161212921143,1.0,4.0,0.020833333954215,0.0,4.0,0.0,0.773526012897491,0.0402469076216221,0.0,6.24940156936646,4.28463840484619,3.53277564048767,22.4578647613525,4.05671739578247,3.97737908363342,21.989107131958,2.75565338134766,25.6570148468018,14.0875759124756,48.9500007629395,1.8116819858551,30.3721370697021,0.5,9.26107978820801,1.16205608844757,0.0,0.0,29.649133682251,347.0,6.94907760620117,0.621584832668304,0.612214744091034,5.71924829483032,0.338327020406723,0.0,0.0,0.28673329949379,0.859746098518372,4.56478214263916,0.708250761032104,17.0526313781738,,0.95635324716568,3.42327094078064,2.0,1.0,0.0,-0.404155343770981,9.83364868164062,,0.0,2.07142686843872,1422.05004882812,3.0,-0.0678271874785423,5.47919130325317,0.865444719791412,978.4990234375,0.0240562614053488,5.32817316055298,0.195240318775177,1075.9560546875,1.32377338409424,0.0,26.0,1364.93688964844,-0.0913306251168251,7.54479265213013,0.0555555559694767,1439.69506835938,806.0,,0.673540234565735,0.0,0.157134845852852,1240.61547851562,1.85495853424072,0.136082768440247,,3.24797606468201,4.0,4.310142993927,0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,50.0,5.0,1.0,5.55870962142944,0.0,0.0,0.0277777779847383,0.650697648525238,0.0,0.0,0.0,0.0284601077437401,0.0,2.93449974060059,0.0,0.333333343267441,13.6833953857422,1.96649312973022,0.0,12.6052093505859,1.23998939990997,16.1031150817871,8.26758480072021,51.2099990844727,0.674605369567871,15.3249225616455,0.428571432828903,5.23638200759888,0.408430278301239,1.0,,10.1587371826172,113.0,4.43307065963745,0.167441725730896,0.340352326631546,3.41157078742981,0.047724973410368,0.0,,0.208028450608253,0.295987874269485,2.26314687728882,0.194561034440994,9.09090900421143,,0.248114690184593,1.55943465232849,4.0,0.75,1.0,-0.0550956837832928,4.13265323638916,,0.0,1.06115663051605,146.039993286133,0.0,-0.0229310318827629,2.5,0.707450389862061,428.495727539062,0.0124225998297334,4.88359355926514,0.00309319095686078,472.4013671875,0.582466721534729,0.0,13.0,582.686279296875,0.0194506403058767,6.59753942489624,0.0833333358168602,482.127716064453,162.0,,0.70412415266037,0.0,0.107038088142872,244.188049316406,1.53323936462402,0.16666667163372,,1.58155786991119,2.0,1.48758697509766,0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,34.0,5.0,1.0,5.09385824203491,1.0,1.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,2.97134375572205,2.00414514541626,0.0,8.0,1.83915197849274,0.5,8.0,1.25107300281525,9.0,5.81999111175537,0.0,0.713712811470032,7.0,0.400000005960464,3.9318516254425,0.407100260257721,0.0,,3.0,60.0,2.91228413581848,0.123928338289261,0.253933906555176,2.30209517478943,0.0453609228134155,0.0,,0.117851130664349,0.253933906555176,1.59538793563843,0.00121357454918325,6.125,,0.169289261102676,1.10517168045044,5.0,0.666666686534882,0.0,-0.000279268540907651,3.11111116409302,,0.0,0.348461717367172,268.0,1.0,-0.000278649618849158,1.79999995231628,0.843566119670868,380.579162597656,0.0,7.73231601715088,-4.63812102680095e-05,395.764465332031,0.144337564706802,,7.0,444.308013916016,-2.44767352342024e-06,3.96540641784668,0.102062076330185,321.839263916016,64.0,,0.20412415266037,0.0,0.0721687823534012,118.681030273438,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,22.0,2.0,0.0,4.7232346534729,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.67316436767578,1.91925978660583,0.0,7.77446889877319,1.39193475246429,0.0,6.33209180831909,0.698135018348694,5.33209180831909,5.5355339050293,20.2299995422363,0.359053403139114,4.33209180831909,0.5,3.41421365737915,0.170555755496025,2.0,0.0,3.33209204673767,54.0,2.06066012382507,0.0527046285569668,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.676776707172394,0.0898816660046577,7.0,1.0,0.0,0.353553384542465,0.0,1.0,0.0,-0.0312512777745724,6.0,0.0,0.0,0.176776692271233,282.010009765625,2.0,-0.0216246005147696,6.0,0.871453404426575,251.791549682617,0.0,5.67623996734619,0.00188035704195499,227.925369262695,0.0,0.0,4.0,188.574081420898,0.0119093786925077,0.0,0.0,142.990936279297,56.0,0.0,0.0,0.0,0.0,96.9955673217773,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,34.0,0.0,0.0,7.04849243164062,2.0,6.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0559016987681389,0.0,3.75046706199646,0.0,0.0,24.7854957580566,2.61569428443909,0.0,10.4502935409546,1.76845729351044,11.4502935409546,5.81999111175537,3.24000000953674,1.36479914188385,7.44227266311646,0.999000012874603,3.9318516254425,0.569774031639099,0.0,0.0,7.90347480773926,-1179869184.0,2.93915748596191,0.291087687015533,0.335410207509995,2.17166829109192,0.12677313387394,0.0,1.0,0.15811388194561,0.522057831287384,1.70728635787964,0.141942262649536,9.0,0.0,0.291087687015533,0.696923434734344,0.0,999.0009765625,0.0,-0.0716133192181587,4.83950614929199,0.0,0.0,0.348461717367172,369.029998779297,4.0,-0.044579342007637,2.88000011444092,,409.889038085938,0.0,7.38313722610474,0.0684031695127487,418.554473876953,0.144337564706802,0.0,5.0,471.319366455078,-0.0171613190323114,0.0,0.102062076330185,252.324783325195,8000000000.0,1.0,0.20412415266037,0.0,0.0721687823534012,174.441711425781,0.433012694120407,0.0,0.0,0.654647946357727,0.0,0.348461717367172,0
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,16.0,0.0,0.0,3.30902099609375,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65204572677612,0.5,0.0,6.13445711135864,1.0847235918045,1.0,4.49827718734741,0.34111151099205,4.8303689956665,4.28445720672607,46.25,0.0,2.719651222229,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.105409257113934,0.81649661064148,0.0,1.0,0.0,0.182574182748795,0.0,0.0,0.11703085154295,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0255871210247278,2.25,0.0,0.0,0.0,149.020004272461,2.0,-0.0567383207380772,4.0,0.762305915355682,135.562606811523,0.0,0.0,0.0238100159913301,119.192932128906,0.0,1.0,2.0,103.070640563965,0.0,1.0,0.0,42.2271041870117,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,30.0,2.0,2.0,6.154700756073,0.0,0.0,0.0,0.0,4.0,0.0,1.62865054607391,0.0,0.0,2.91068363189697,3.26598644256592,0.333333343267441,8.0,2.48803377151489,4.0,7.0,0.75,8.0,6.56891393661499,0.0,0.333333343267441,5.0,0.400000005960464,3.62589764595032,0.333333343267441,2.0,0.0,4.0,56.0,3.3650438785553,0.0,0.333333343267441,1.32136726379395,0.0,0.0,0.0,0.577350258827209,0.16666667163372,0.666666686534882,0.00670999940484762,8.0,0.0,0.333333343267441,0.666666686534882,0.0,0.666666686534882,0.0,-0.00372301391325891,3.9375,0.0,0.0,0.0,385.0,4.0,0.00121886190026999,7.19999980926514,0.707610785961151,387.452789306641,0.0,1.0,0.000971426081378013,369.910003662109,0.0,0.0,5.0,381.741851806641,-0.0045738616026938,2.82842707633972,0.0,248.440658569336,74.0,0.0,0.81649661064148,2.0,0.0,185.932998657227,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,48.0,6.0,0.0,6.31691455841064,0.0,0.0,0.020833333954215,0.333333343267441,0.0,0.0,0.0,0.0658794566988945,0.0,3.23580765724182,0.0,3.30192732810974,26.9744453430176,2.56943154335022,0.0,14.5676584243774,1.73962295055389,23.1353168487549,7.72361469268799,40.4599990844727,0.841646730899811,30.6225395202637,0.400000005960464,4.60906076431274,0.51725047826767,0.0,0.0,16.4316291809082,80.0,4.380539894104,0.168355166912079,0.92061972618103,3.42994904518127,0.0309523809701204,0.0,0.0,0.456426292657852,0.738453805446625,2.10210156440735,0.181664764881134,8.10000038146973,,0.889094352722168,1.57683420181274,2.0,0.666666686534882,0.0,-0.0240414384752512,2.93877553939819,,0.0,0.601579308509827,106.040000915527,0.0,-0.0577391237020493,1.75,0.579173505306244,558.199890136719,0.123809523880482,0.333333343267441,-0.0239803940057755,620.203002929688,0.111111111938953,0.0,13.0,803.541687011719,-0.0330932587385178,5.65685415267944,0.0555555559694767,656.758361816406,111.0,,0.942809045314789,0.0,0.222222223877907,259.969329833984,2.15380668640137,0.333333343267441,,2.17273211479187,4.0,3.37359476089478,0
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,44.0,5.0,1.0,6.51650762557983,0.0,1.0,0.0277777779847383,0.0,2.0,0.0,0.16666667163372,0.0416666679084301,0.0,3.63202738761902,3.11784672737122,0.5,10.3599882125854,2.39980983734131,1.54438960552216,10.3323707580566,1.39897406101227,12.498556137085,7.39734125137329,12.0299997329712,0.959148287773132,10.3323707580566,0.5,4.8256983757019,0.535475373268127,0.0,,7.33237028121948,92.0,3.92647814750671,0.255924791097641,0.328263133764267,2.7419216632843,0.0706728920340538,0.0,,0.25,0.43341326713562,2.23016285896301,0.0506902299821377,8.10000038146973,,0.39789667725563,1.4678041934967,4.0,1.0,0.0,-0.025633567944169,4.0,,0.0,0.788948774337769,439.010009765625,3.0,-0.00412892922759056,2.65088748931885,0.818899035453796,519.255737304688,0.0,4.32963848114014,0.0080105010420084,551.062561035156,0.260110020637512,,10.0,654.420471191406,-0.00626318762078881,5.67623996734619,0.0833333358168602,529.602111816406,124.0,,0.492799282073975,0.0,0.142258897423744,322.82080078125,0.777317047119141,0.0,,1.21420383453369,2.0,1.30219197273254,0
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,70.0,0.0,0.0,11.7040605545044,8.0,10.0,0.0,0.090909093618393,2.0,0.0,0.0666666701436043,0.0,0.852802872657776,7.01516723632812,3.19239592552185,0.111111111938953,21.0978755950928,4.23136281967163,0.666666686534882,18.9925518035889,2.62245202064514,21.5414905548096,13.6399822235107,52.5999984741211,1.71209478378296,18.9925518035889,0.466666668653488,8.70190715789795,1.00230050086975,0.0,0.0,17.9925518035889,388.0,6.48636436462402,0.620345115661621,0.16666667163372,4.20679569244385,0.376150250434875,0.0,0.0,0.117851130664349,0.201184466481209,2.96697902679443,0.53695148229599,18.0,0.0,0.142258897423744,1.56472265720367,0.0,0.875,2.0,-0.333634793758392,13.4320983886719,2.0,0.0,1.01803767681122,1543.0400390625,4.0,0.117190361022949,13.2871971130371,0.50250244140625,746.705932617188,0.0,12.6958742141724,-0.0435490682721138,741.867126464844,0.657361328601837,0.0,17.0,762.90283203125,-0.00943206343799829,5.08435297012329,0.0,721.759643554688,891.0,0.0,0.577350258827209,2.0,0.0,668.157836914062,0.81649661064148,0.0,2.0,0.98559856414795,0.0,0.696923434734344,0
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,14.0,0.0,0.0,2.60153388977051,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15432035923004,0.0,0.0,5.71997594833374,0.493004471063614,0.0,4.33237028121948,0.15811388194561,3.33237051963806,4.12132024765015,47.5800018310547,0.0353553406894207,2.33237051963806,0.5,2.41421365737915,0.0,0.0,0.0,1.35998809337616,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.231628805398941,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0080125154927373,4.0,0.0,0.0,0.0,16.0200004577637,0.0,-0.100561283528805,4.0,0.655431747436523,88.4239807128906,0.0,2.38110160827637,-0.0751581862568855,75.6592254638672,0.0,0.0,2.0,54.120532989502,0.0679175853729248,0.0,0.0,29.114709854126,20.0,0.0,0.0,0.0,0.0,10.7764472961426,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,66.0,1.0,0.0,6.75318336486816,5.0,5.0,0.232307806611061,0.0,0.0,0.0,0.0,0.503899335861206,0.0,4.86395740509033,0.0,5.29611921310425,11.7744693756104,4.70677804946899,0.0,13.3320922851562,3.94280910491943,20.6641845703125,7.42228507995605,17.0699996948242,3.64862942695618,17.3283672332764,0.400000005960464,5.32649993896484,3.05985927581787,0.0,0.0,5.66418409347534,101.0,5.2898383140564,1.95335066318512,1.51740801334381,4.69813776016235,1.23965048789978,4.0,0.0,0.764964818954468,2.68967580795288,4.19731521606445,0.117957569658756,6.50887584686279,0.0,3.83268976211548,3.73612689971924,0.0,0.666666686534882,0.0,-0.025341572239995,2.02500009536743,1.0,0.0,2.39275622367859,619.010009765625,0.0,-0.0262378212064505,0.816326558589935,0.372053116559982,735.814514160156,0.0680413842201233,4.35275268554688,-0.00696497270837426,905.466735839844,1.64162373542786,0.0,16.0,1353.38110351562,-0.000417841045418754,13.6409406661987,0.247193872928619,1026.94812011719,126.0,0.0,0.93403172492981,1.0,0.617830872535706,285.347045898438,2.16212153434753,0.19245009124279,0.0,3.5809805393219,0.0,5.53957986831665,0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,46.0,6.0,0.0,5.70700454711914,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.043919637799263,0.0,2.97706913948059,0.0,0.5,19.6216793060303,2.17341661453247,0.0,13.2248544692993,1.25411629676819,18.6744976043701,7.56047773361206,34.1399993896484,0.774217426776886,16.5642127990723,0.400000005960464,4.69837713241577,0.444135636091232,0.0,,12.8885631561279,80.0,4.27587413787842,0.147373199462891,0.387792229652405,2.91976571083069,0.0402064956724644,0.0,,0.300785630941391,0.413243144750595,2.08652830123901,0.0840796306729317,8.10000038146973,,0.394697576761246,1.57210290431976,4.0,0.666666686534882,0.0,-0.00257960730232298,3.40828394889832,,0.0,0.603098630905151,106.040000915527,0.0,-0.00837613362818956,2.28571438789368,0.607046842575073,441.793731689453,0.0124225998297334,3.53277564048767,-0.0256409123539925,482.695373535156,0.328532844781876,0.0,11.0,590.271484375,-0.0334631837904453,5.11154460906982,0.0833333358168602,457.109893798828,117.0,,0.788675129413605,0.0,0.131445854902267,231.102996826172,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,52.0,6.0,0.0,6.20700454711914,0.0,0.0,0.0240562614053488,0.5,0.0,0.0,0.0,0.0519244112074375,0.0,3.18241095542908,0.0,1.65096366405487,20.98166847229,2.37012577056885,0.0,14.3910398483276,1.52217960357666,21.0068683624268,8.43072128295898,60.1599998474121,0.804396867752075,22.3388557434082,0.5,5.10906076431274,0.491932690143585,0.0,,14.0547485351562,99.0,4.7717170715332,0.188189432024956,0.645722270011902,3.58154726028442,0.0505683682858944,0.0,,0.358800143003464,0.556003272533417,2.19468545913696,0.103906683623791,9.09090900421143,,0.587847352027893,1.74405467510223,3.0,1.0,0.0,-0.00255766417831182,3.59999990463257,,0.0,0.978095650672913,146.050003051758,0.0,-0.0188367776572704,2.21453285217285,0.574429869651794,527.329528808594,0.0669770687818527,1.65096366405487,-0.0094991372898221,586.346557617188,0.336287319660187,1.0,14.0,752.506042480469,-0.050866961479187,5.85380077362061,0.0680413842201233,629.526062011719,152.0,,0.971404492855072,0.0,0.175366476178169,300.232696533203,2.12630128860474,0.333333343267441,,2.02068448066711,3.0,2.72215032577515,0
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,10.0,0.0,0.0,2.47177743911743,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.03554916381836,1.0,0.0,5.13445711135864,0.373668938875198,0.0,3.719651222229,0.115470051765442,2.49827718734741,3.41421365737915,32.5900001525879,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,1.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0278645977377892,4.0,1.0,0.0,0.0,0.0,0.5,1.0,0.0015789350727573,3.0,0.0,0.0,0.0,52.0200004577637,1.0,-0.0120510468259454,4.0,0.652936279773712,73.0121459960938,0.0,0.0,-0.00346018653362989,56.7171516418457,0.0,0.0,1.0,35.2178611755371,0.0,0.0,0.0,14.790958404541,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,46.0,5.0,1.0,5.79875659942627,0.0,0.0,0.0240562614053488,0.25,0.0,0.0,0.0,0.0519244112074375,0.0,3.05296468734741,0.0,1.65096366405487,19.2616920471191,2.2574245929718,0.0,12.6159210205078,1.35164141654968,17.8997497558594,7.56047773361206,37.2999992370605,0.800312936306,17.5639343261719,0.400000005960464,4.73638200759888,0.487526714801788,1.0,,12.674220085144,80.0,4.06383609771729,0.152287214994431,0.476471155881882,3.14904141426086,0.0286874156445265,0.0,,0.336865305900574,0.50006091594696,2.21913194656372,0.22220940887928,8.10000038146973,,0.527648627758026,1.67126762866974,3.0,0.666666686534882,1.0,-0.068333700299263,3.40828394889832,,0.0,0.587806642055511,135.029998779297,0.0,0.0103888707235456,1.99111115932465,0.564663052558899,493.759979248047,0.0215165745466948,2.62074136734009,-0.0687914490699768,543.41748046875,0.212378948926926,0.0,12.0,679.777954101562,-0.0397771596908569,7.48569059371948,0.0680413842201233,553.189270019531,115.0,,0.6910440325737,0.0,0.184195280075073,257.094512939453,1.4182003736496,0.117851130664349,,1.83720648288727,3.0,2.34755921363831,0
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,38.0,0.0,0.0,7.94131135940552,8.0,9.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.11535501480103,2.17015647888184,0.0,11.3599882125854,3.26354885101318,0.0,10.1661853790283,2.05767750740051,9.16618537902832,8.3639612197876,26.0200004577637,1.2782210111618,8.16618537902832,0.5,5.41421365737915,0.778838753700256,0.0,0.0,7.16618537902832,150.0,3.47487378120422,0.462333828210831,0.0,2.20710682868958,0.264419376850128,0.0,0.0,0.0,0.0,1.38388347625732,0.0296331718564034,11.0,0.0,0.0,0.853553414344788,0.0,1.0,0.0,-0.0120891109108925,10.0,0.0,0.0,0.515165030956268,979.010009765625,2.0,-0.00252518872730434,10.0,0.598388195037842,497.798522949219,0.0,13.1851243972778,-0.000196016044355929,470.896453857422,0.301776707172394,1.0,8.0,428.315948486328,-6.19201682638959e-06,0.0,0.0,378.086212158203,220.0,0.0,0.0,0.0,0.0,324.249298095703,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,1.0,32.0,0.0,0.0,5.9303412437439,5.0,4.0,0.0,0.0,1.0,0.0,0.142857149243355,0.0,0.0,3.45090413093567,3.37701892852783,0.0,9.77446937561035,2.17824625968933,0.63245552778244,8.33209228515625,1.27350127696991,8.66418361663818,7.11288404464722,20.2299995422363,0.671020090579987,7.66418409347534,0.428571432828903,4.30806064605713,0.339981645345688,0.0,0.0,5.33209180831909,85.0,3.009202003479,0.17838516831398,0.117254346609116,1.99740028381348,0.0416666679084301,1.0,0.0,0.0912870913743973,0.082911342382431,0.946923434734344,0.094791166484356,9.0,1.0,0.0586271733045578,0.535074770450592,0.0,0.75,0.0,-0.0441078767180443,6.125,0.0,0.0,0.348461717367172,412.010009765625,1.0,-0.00416907155886292,5.87755107879639,0.745338261127472,348.017974853516,0.0,4.83240985870361,0.000961046782322228,333.520843505859,0.102062076330185,0.0,7.0,320.554992675781,-7.7647615398746e-05,2.64805960655212,0.0,263.316528320312,110.0,0.0,0.288675129413605,0.0,0.0,188.75129699707,0.492799282073975,0.0,0.0,0.348461717367172,0.0,0.246399641036987,0
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,50.0,0.0,0.0,10.0626316070557,11.0,12.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.61535501480103,2.26892328262329,0.0,14.3599882125854,4.32420921325684,0.0,13.1661853790283,2.80767750740051,12.1661853790283,10.4852809906006,26.0200004577637,1.80855107307434,11.1661853790283,0.461538463830948,6.91421365737915,1.15383875370026,0.0,0.0,10.1661853790283,254.0,4.5355339050293,0.727498888969421,0.0,2.95710682868958,0.451919376850128,0.0,0.0,0.0,0.0,1.91421353816986,0.0296331718564034,14.0,0.0,0.0,1.22855341434479,0.0,0.857142865657806,0.0,-0.0120891109108925,13.0,0.0,0.0,0.780330061912537,1582.01000976562,2.0,-0.00252518872730434,13.0909090042114,0.764281213283539,672.7998046875,0.0,19.1782283782959,-0.000196016044355929,645.845764160156,0.489276707172394,1.0,11.0,603.118774414062,-6.19201682638959e-06,0.0,0.0,552.595642089844,455.0,0.0,0.0,0.0,0.0,498.20947265625,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,78.0,12.0,0.0,8.36811065673828,0.0,0.0,0.0598527938127518,0.5,0.0,0.0,0.0,0.0368574000895023,0.333333343267441,4.72905445098877,0.0,0.965489387512207,18.6833953857422,3.16612553596497,0.0,18.9373016357422,2.02644681930542,25.0993919372559,11.3804693222046,43.3699989318848,1.26051509380341,22.989107131958,0.5,7.75402021408081,0.80852085351944,0.0,0.0,17.1587371826172,259.0,6.76456069946289,0.321238815784454,0.415133714675903,5.22563219070435,0.172450825572014,0.0,0.0,0.247886165976524,0.450136780738831,3.9848473072052,0.17431016266346,12.4567470550537,,0.434214740991592,3.10964512825012,9.0,1.0,0.0,-0.0481340959668159,6.07438039779663,,0.0,1.85924303531647,436.040008544922,0.0,-0.0235756859183311,3.76923084259033,0.866321802139282,776.751037597656,0.0124225998297334,11.3306121826172,-0.00190581427887082,870.105224609375,1.21756958961487,0.0,20.0,1105.35046386719,-0.0435391068458557,10.1704950332642,0.185395404696465,984.257629394531,489.0,,0.90824830532074,0.0,0.179206877946854,720.509521484375,1.85349261760712,0.16666667163372,,2.2657356262207,3.0,2.58970403671265,0
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,28.0,0.0,0.0,4.73167085647583,1.0,1.0,0.0,0.0,2.0,0.0,0.908560276031494,0.0,0.0,2.32294201850891,3.30192732810974,0.0,7.77446889877319,1.77174508571625,0.0,6.33209180831909,0.999393343925476,8.99627590179443,5.91421365737915,20.2299995422363,0.102062076330185,6.66418409347534,0.5,3.12132024765015,0.0,0.0,0.0,1.0,34.0,2.87132024765015,0.0,0.626202881336212,1.91421353816986,0.0,0.0,0.0,0.525750935077667,0.272406101226807,0.25,0.0844352319836617,7.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0301410686224699,2.34375,0.0,0.079056940972805,0.0,214.009994506836,2.0,-0.0126671520993114,2.66666674613953,0.768234312534332,256.9697265625,0.0,0.5,0.000635935924947262,253.423736572266,0.0,0.0,6.0,292.965393066406,-4.53322791145183e-05,0.0,0.0,174.417388916016,44.0,0.0,1.20710682868958,0.0,0.0,24.9295864105225,1.70710682868958,0.0,0.0,1.0,0.0,0.0,0
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,14.0,0.0,0.0,3.69867062568665,2.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.11535501480103,1.65096366405487,0.0,5.35998821258545,1.14222848415375,0.0,4.16618537902832,0.557677507400513,3.16618514060974,4.12132024765015,26.0200004577637,0.20412415266037,2.16618514060974,0.5,2.41421365737915,0.0,0.0,0.0,1.16618525981903,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0296331718564034,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0120891099795699,4.0,0.0,0.0,0.0,205.009994506836,2.0,-0.0025251773186028,4.0,0.760971546173096,156.73908996582,0.0,2.38110160827637,-0.000195963642909192,132.316009521484,0.0,1.0,2.0,95.8805923461914,-6.33497484159307e-06,0.0,0.0,57.0459022521973,20.0,0.0,0.0,0.0,0.0,22.8305397033691,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,36.0,6.0,0.0,7.23732328414917,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.109108947217464,0.0,3.79131126403809,0.0,1.0,94.5161819458008,3.12278246879578,0.0,19.3053512573242,2.73944735527039,32.6107025146484,5.98312759399414,0.0,1.00885248184204,73.8687896728516,0.25,3.80453038215637,0.573866784572601,0.0,,13.3053512573242,54.0,3.23902487754822,0.218217894434929,1.76811492443085,2.54033637046814,0.107142858207226,0.0,,0.566946685314178,1.20980381965637,1.50166130065918,0.0329069122672081,6.125,,1.17874324321747,1.02437734603882,4.0,0.333333343267441,0.0,-0.00684474408626556,2.51999998092651,,0.0,0.333333343267441,88.0199966430664,0.0,-0.0162376016378403,1.48760330677032,0.482112199068069,617.538330078125,0.321428567171097,3.96540641784668,0.00684474408626556,659.08349609375,0.0833333358168602,0.0,8.0,781.005126953125,-0.000215855310671031,4.29827976226807,0.0833333358168602,546.616271972656,60.0,,0.471404522657394,0.0,0.16666667163372,115.925437927246,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,0.0,8.1837387084961,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.39155054092407,0.0,0.0,335.915985107422,11.1346120834351,0.0,31.6977596282959,0.0,334.915985107422,3.5773503780365,0.0,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,1.0,0.0,9.41046524047852,0.0,0.0,0.031667448580265,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0237505864351988,1.33333337306976,0.0,0.0,0.0,4.03000020980835,0.0,0.00791686214506626,,0.50368195772171,848.63427734375,0.0,0.0,0.0,724.84375,0.0,0.0,0.0,494.404205322266,0.0,0.0,0.0,0.0,9.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,22.0,0.0,0.0,4.29235076904297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.07158923149109,0.0,1.0,22.559965133667,1.78220152854919,0.0,9.40175247192383,0.620096862316132,18.6679725646973,5.154700756073,44.0800018310547,0.0,14.748517036438,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.497946888208389,1.33333337306976,0.0,1.0,0.0,0.435703456401825,0.0,0.0,0.221600770950317,6.0,1.0,0.0,0.0,0.0,0.5,1.0,-0.0728827565908432,2.22222232818604,0.0,0.0,0.0,34.0400009155273,1.0,-0.110800169408321,3.0,0.534530937671661,243.511444091797,0.0829925015568733,0.0,0.0728825405240059,232.625213623047,0.0,0.0,4.0,229.193252563477,0.0,0.0,0.0,118.14525604248,29.0,2.0,0.666666686534882,1.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,36.0,0.0,0.0,5.47716236114502,2.0,2.0,0.0340206921100616,0.0,2.0,0.0,0.25,0.0680413842201233,0.0,3.14970850944519,1.41421353816986,0.5,9.13445663452148,2.41556549072266,2.30940103530884,8.99655437469482,1.32820570468903,11.660737991333,5.98312759399414,21.2600002288818,0.982658863067627,7.88583660125732,0.25,3.78769373893738,0.467015862464905,0.0,0.0,3.0,54.0,3.37694931030273,0.219416096806526,0.359116762876511,2.19858479499817,0.0,2.0,0.0,0.333333343267441,0.542609035968781,1.73736357688904,0.237268537282944,6.125,0.0,0.43643194437027,0.971404492855072,0.0,0.333333343267441,0.0,-0.104425899684429,2.51999998092651,0.0,0.0,0.451184451580048,385.019989013672,4.0,-0.124974563717842,1.79999995231628,0.835808515548706,346.684783935547,0.0,0.5,0.101698681712151,364.844573974609,0.0,0.0,7.0,433.217864990234,0.00906751491129398,2.30940103530884,0.0833333358168602,296.664611816406,61.0,0.0,0.577350258827209,0.0,0.16666667163372,106.41577911377,0.741581618785858,0.0,1.0,1.09341299533844,0.0,1.02022004127502,0
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,42.0,0.0,0.0,7.28445720672607,1.0,1.0,0.0,0.0,5.0,0.0,3.29876971244812,0.0,0.0,3.49578189849854,2.5,0.0,9.35998821258545,4.72601795196533,0.0,8.16618537902832,0.985945522785187,13.498556137085,7.707106590271,26.0200004577637,1.3668464422226,6.16618537902832,0.5,3.70710682868958,0.0,0.0,0.0,9.49855613708496,52.0,5.29809713363647,0.0,0.9112309217453,1.06066012382507,0.0,0.0,0.0,2.61113691329956,2.78838777542114,1.5909903049469,0.0251940470188856,9.0,0.0,1.90450417995453,0.0,0.0,1.0,0.0,-0.00602218974381685,2.31952667236328,0.0,0.557677507400513,0.0,657.010009765625,5.0,-0.00643761642277241,8.0,0.966265261173248,493.097991943359,0.0,0.0,-0.000122557787108235,513.050903320312,0.0,1.0,6.0,673.202880859375,-1.46594538819045e-05,0.0,0.0,352.305419921875,88.0,0.0,3.12132024765015,0.0,0.0,373.756896972656,1.06066012382507,0.0,0.0,3.5355339050293,0.0,2.65165042877197,0
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,50.0,5.0,1.0,6.07311105728149,0.0,0.0,0.0240562614053488,0.16666667163372,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.09839057922363,0.961124539375305,1.65096366405487,13.3234071731567,2.04913735389709,1.04004192352295,12.3283681869507,1.33986151218414,15.6604595184326,8.26758480072021,46.5299987792969,0.767520546913147,16.7670211791992,0.5,5.27438688278198,0.462006390094757,1.0,,10.9925518035889,101.0,4.23293828964233,0.165331438183784,0.392601042985916,3.57280492782593,0.0492044426500797,0.0,,0.219700336456299,0.415612012147903,2.45243382453918,0.351640582084656,9.09090900421143,,0.392622888088226,1.80933880805969,3.0,1.0,1.0,-0.154692515730858,4.13265323638916,,0.0,0.996030151844025,251.029998779297,0.0,-0.0545608550310135,2.21453285217285,0.876560807228088,477.889282226562,0.0152145158499479,2.94168281555176,0.0967643857002258,527.120422363281,0.336787670850754,0.0,14.0,665.341796875,-0.113830149173737,7.06555128097534,0.0680413842201233,586.152709960938,154.0,,0.606493055820465,0.0,0.164266422390938,319.019897460938,1.51372230052948,0.117851130664349,,1.93947446346283,3.0,2.29637384414673,0
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,50.0,5.0,1.0,6.837721824646,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0620917864143848,0.0,3.55096817016602,1.15470051765442,2.38110160827637,19.8472099304199,2.53573107719421,1.88988161087036,13.6161994934082,1.84538280963898,18.7893104553223,8.26758480072021,32.5900001525879,0.96769803762436,20.6858596801758,0.5,5.25321865081787,0.525134742259979,1.0,,14.2243795394897,101.0,4.31605911254883,0.207572743296623,0.853322386741638,3.53498530387878,0.0749108344316483,0.0,,0.353213131427765,0.841634333133698,2.47043418884277,0.173288702964783,9.09090900421143,,0.847014546394348,1.68295919895172,3.0,1.0,0.0,-0.121180921792984,4.13265323638916,,0.0,0.82509046792984,251.029998779297,1.0,0.0598193369805813,2.21453285217285,0.821414470672607,610.031677246094,0.114106573164463,2.70160007476807,-0.042984988540411,671.35546875,0.350158929824829,0.0,14.0,850.2587890625,0.0484238862991333,5.55315780639648,0.0680413842201233,756.562133789062,154.0,,0.594819009304047,0.0,0.184195280075073,400.731109619141,1.63774406909943,0.232307806611061,,2.14705300331116,3.0,2.6682186126709,0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,42.0,3.0,3.0,6.23205089569092,0.0,0.0,0.0240562614053488,0.0,3.0,0.0,0.766309440135956,0.0721687823534012,0.0,3.23803377151489,3.47938084602356,1.65096366405487,9.0,2.58771324157715,4.44149208068848,9.0,1.66241073608398,12.0,6.85337114334106,0.0,0.891346037387848,10.0,0.400000005960464,4.19837713241577,0.562731385231018,0.0,,4.0,67.0,3.87279200553894,0.186004236340523,0.790402293205261,2.86036610603333,0.0240562614053488,0.0,,0.455341815948486,0.711787641048431,1.81676292419434,0.00474509876221418,7.11111116409302,,0.838514804840088,1.33160018920898,3.0,0.666666686534882,0.0,-0.000931941729504615,2.72222232818604,,0.0,0.504473328590393,369.0,3.0,-0.00120459171012044,1.70414197444916,0.550435662269592,487.7451171875,0.0833333358168602,1.65096366405487,-0.00050750479567796,525.672973632812,0.0680413842201233,0.0,10.0,663.194458007812,-0.000665234925691038,5.85380077362061,0.0680413842201233,510.820190429688,84.0,,0.760079681873322,0.0,0.20412415266037,182.159240722656,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,34.0,1.0,0.0,5.88541078567505,0.0,1.0,0.0,0.0,2.0,0.0,0.721124768257141,0.0,0.5,2.95679569244385,2.21041893959045,0.333333343267441,10.5489377975464,2.22801089286804,2.57512259483337,8.99627590179443,0.725592255592346,10.7707452774048,7.27602100372314,26.2999992370605,0.307725459337234,8.66045951843262,0.5,4.16390228271484,0.198287114500999,1.0,0.0,5.33209180831909,74.0,3.48461723327637,0.0680413842201233,0.234708055853844,1.93373966217041,0.0,1.0,0.0,0.456360816955566,0.127031445503235,0.821975290775299,0.272491365671158,9.0,0.0,0.135305806994438,0.686886727809906,0.0,1.0,2.0,-0.18455383181572,4.83950614929199,1.0,0.0,0.235702261328697,328.019989013672,3.0,0.077339380979538,5.87755107879639,0.785598278045654,322.956390380859,0.0,0.333333343267441,-0.0248608682304621,311.298675537109,0.0,0.0,7.0,320.116241455078,-0.00335005484521389,2.37841415405273,0.0,240.626846313477,104.0,0.0,0.696923434734344,1.0,0.0,179.935165405273,0.78147441148758,0.0,1.0,0.488641947507858,0.0,0.638071179389954,1
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,36.0,0.0,0.0,6.8520302772522,4.0,5.0,0.0,0.0,2.0,0.0,0.125,0.0,0.5,3.90403032302856,2.83101272583008,0.0,11.5489377975464,2.40070343017578,0.755928933620453,9.99627590179443,1.30321621894836,10.7707452774048,7.81999111175537,26.2999992370605,0.744736313819885,7.66418409347534,0.5,4.77005577087402,0.40160807967186,0.0,0.0,6.66418409347534,111.0,3.59673547744751,0.180117547512054,0.0589255653321743,1.88502776622772,0.0869001746177673,0.0,0.0,0.0833333358168602,0.0416666679084301,1.15613925457001,0.270854264497757,10.0,0.0,0.0294627826660872,0.692513883113861,0.0,1.0,1.0,-0.165358111262321,7.11111116409302,1.0,0.0,0.40129292011261,535.02001953125,3.0,0.0505840219557285,9.14285755157471,0.834520995616913,359.117279052734,0.0,5.67623996734619,-0.0157026406377554,339.638153076172,0.216506347060204,0.0,7.0,321.548858642578,-0.00452675018459558,1.34123075008392,0.0,262.498748779297,158.0,0.0,0.40824830532074,1.0,0.0,217.366500854492,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,56.0,6.0,0.0,5.83682155609131,0.0,0.0,0.0277777779847383,1.30139529705048,0.0,0.200000002980232,0.0,0.0248451996594667,0.0,2.99887752532959,0.0,0.333333343267441,15.8178520202637,2.03061723709106,0.0,14.5462341308594,1.27134621143341,19.5420475006104,9.13782787322998,68.2799987792969,0.696064651012421,18.321475982666,0.428571432828903,5.60906076431274,0.407782405614853,0.0,,12.9891061782837,126.0,5.16289377212524,0.174396336078644,0.379914999008179,3.70211458206177,0.0627942606806755,0.0,,0.223606795072556,0.32599276304245,2.47831320762634,0.114684239029884,10.0833330154419,,0.261677622795105,1.65307700634003,4.0,0.75,0.0,0.00378092029131949,4.296875,,0.0,1.18122553825378,124.059997558594,0.0,-0.0181348770856857,2.77777767181396,0.52228045463562,423.609893798828,0.0248451996594667,3.30192732810974,0.00140373723115772,473.367034912109,0.829344630241394,0.0,15.0,599.397521972656,-0.0100824106484652,5.65685415267944,0.0833333358168602,512.763977050781,206.0,,1.0,0.0,0.096225045621395,282.708404541016,2.0808801651001,0.333333343267441,,2.0483078956604,2.0,1.94267082214355,0
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,14.0,0.0,0.0,6.04924249649048,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77746033668518,0.0,0.0,91.5161819458008,2.31751441955566,0.0,15.3053512573242,1.38873016834259,14.3053512573242,4.12132024765015,0.0,1.36370599269867,13.3053512573242,0.5,2.41421365737915,0.0,0.0,0.0,44.2580909729004,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0603084452450275,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0199051816016436,4.0,0.0,0.0,0.0,80.0199966430664,2.0,0.00153926759958267,4.0,0.618754029273987,292.561614990234,0.0,2.38110160827637,-0.0289087221026421,246.932342529297,0.0,0.0,2.0,177.120544433594,0.0171204134821892,0.0,0.0,108.673385620117,20.0,0.0,0.0,0.0,0.0,41.9482917785645,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,40.0,3.0,1.0,5.16486310958862,0.0,0.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0124225998297334,0.0,2.71453881263733,1.15470051765442,1.0,10.1344566345215,1.79207491874695,1.41421353816986,9.66446208953857,1.08684682846069,11.9965543746948,6.69023466110229,29.9599990844727,0.586622178554535,9.8303689956665,0.400000005960464,4.30453062057495,0.297068983316422,0.0,1.0,5.8303689956665,69.0,3.6421070098877,0.0854465588927269,0.331430196762085,2.59263896942139,0.034988209605217,0.0,0.0,0.185395404696465,0.274361073970795,1.80083346366882,0.203130811452866,7.11111116409302,0.0,0.180004492402077,1.25044357776642,4.0,0.666666686534882,2.0,-0.0719456821680069,3.23966932296753,1.0,0.0,0.451184451580048,184.020004272461,1.0,-0.0165916122496128,2.0,0.964026391506195,382.354583740234,0.0340206921100616,3.30192732810974,0.0193646661937237,407.981964111328,0.235702261328697,0.0,9.0,483.518951416016,-0.0845097750425339,4.29827976226807,0.102062076330185,368.545684814453,88.0,0.0,0.5,1.0,0.0589255653321743,168.444000244141,1.04044008255005,0.16666667163372,0.0,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,20.0,1.0,0.0,2.97716236114502,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.76595902442932,0.0,0.0,5.77446889877319,1.03125095367432,0.0,5.66418409347534,0.594819009304047,5.66418409347534,3.5355339050293,13.1400003433228,0.340206921100616,0.0,0.0,2.5,0.0,2.0,0.0,0.0,20.0,1.76776695251465,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.0,0.883883476257324,0.147537589073181,3.20000004768372,0.0,0.0,0.0,0.0,0.0,1.0,-0.0772636160254478,1.44000005722046,0.0,0.0,0.0,101.01000213623,1.0,0.0034948168322444,0.639999985694885,0.343233495950699,156.441818237305,0.0,4.24264049530029,0.0,156.167953491211,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.142857149243355,2.0,0.0,0.0666666701436043,0.0277777779847383,1.06904494762421,7.12942743301392,3.46459126472473,2.40685200691223,23.0978755950928,4.55629539489746,1.10981106758118,21.9925518035889,2.81839942932129,27.5414905548096,14.7946825027466,52.5999984741211,1.52746820449829,28.9851036071777,0.466666668653488,9.6850700378418,0.930149257183075,0.0,0.0,25.9851036071777,430.0,7.62099123001099,0.532745957374573,0.483683466911316,5.95201110839844,0.290439277887344,0.0,0.0,0.25,0.522291541099548,4.1870813369751,0.543782472610474,18.0499992370605,0.0,0.523720979690552,2.95102596282959,4.0,0.875,2.0,-0.37078720331192,10.6875,2.0,0.0,2.1556191444397,1384.0400390625,4.0,0.163005366921425,7.02551031112671,0.886453151702881,971.58056640625,0.0277777779847383,10.1442365646362,-0.0435579419136047,1044.66137695312,1.43797993659973,0.0,25.0,1260.17785644531,0.0168890338391066,11.8791465759277,0.0833333358168602,1249.57495117188,1010.0,,0.804737865924835,2.0,0.096225045621395,1061.470703125,2.04044008255005,0.235702261328697,2.0,2.58874797821045,2.0,2.9657027721405,0
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,54.0,4.0,2.0,6.57311105728149,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0277777779847383,0.5,3.3614706993103,1.02220594882965,1.31037068367004,13.9089260101318,2.18073534965515,0.908560276031494,13.1624612808228,1.4350973367691,16.6048374176025,8.97469139099121,50.0900001525879,0.798697352409363,16.9928302764893,0.5,5.77438688278198,0.477908939123154,0.0,,11.660737991333,138.0,4.57458591461182,0.203031122684479,0.387538462877274,3.91745018959045,0.0869697779417038,0.0,,0.20833332836628,0.38329216837883,2.49884915351868,0.375940561294556,10.0833330154419,,0.330900698900223,1.73876953125,4.0,1.0,1.0,-0.224324896931648,4.88888883590698,,0.0,1.1175240278244,229.029998779297,0.0,0.0857033133506775,2.77777767181396,0.90891969203949,525.747924804688,0.0138888889923692,4.88359355926514,-0.035259522497654,577.1376953125,0.706875443458557,0.0,15.0,717.514221191406,0.0193642936646938,8.04132747650146,0.0833333358168602,638.136169433594,210.0,,0.606493055820465,1.0,0.107038088142872,382.135833740234,1.58205497264862,0.117851130664349,,1.86607563495636,2.0,1.84254634380341,0
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,66.0,0.0,0.0,9.51802349090576,0.0,3.0,0.0,0.75,3.0,0.0,0.375,0.0,2.83482241630554,4.88291120529175,2.4594829082489,1.5,21.0068016052246,2.43217086791992,2.13413596153259,18.4873828887939,1.35116112232208,24.6404800415039,12.5520420074463,82.1399993896484,0.787681818008423,26.4799346923828,0.5,7.57811594009399,0.351763039827347,0.0,0.0,34.788459777832,177.0,5.87522745132446,0.18606473505497,0.327790975570679,4.20324802398682,0.0559016987681389,0.0,1.0,0.167705103754997,0.409616678953171,3.62589764595032,0.890281796455383,16.0,0.0,0.378075480461121,1.56294882297516,0.0,1.0,0.0,-0.734475255012512,9.0740737915039,3.0,0.0,1.12993609905243,660.070007324219,6.0,0.798027396202087,5.77777767181396,0.755017042160034,588.899108886719,0.0279508493840694,0.5,-1.23931050300598,621.6357421875,0.288675129413605,0.0,21.0,746.401611328125,1.15104699134827,2.83482241630554,0.0,811.123657226562,456.0,0.0,0.818217873573303,3.0,0.0,803.0888671875,1.88553214073181,0.235702261328697,3.0,3.60926818847656,0.0,3.96697902679443,0
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,60.0,5.0,1.0,5.82125902175903,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0350094325840473,0.0,3.03263783454895,0.0,1.65096366405487,18.3681640625,2.22933149337769,0.0,14.4933252334595,1.32074058055878,25.747428894043,9.35337162017822,26.0200004577637,0.773996710777283,21.1528358459473,0.400000005960464,5.40970230102539,0.431912183761597,0.0,,20.3544292449951,98.0,5.86802673339844,0.128793135285378,0.522438228130341,3.57036972045898,0.0431502535939217,0.0,,0.352636516094208,0.557991981506348,2.73935198783875,0.34550267457962,10.0833330154419,,0.527409732341766,2.07811546325684,3.0,0.666666686534882,0.0,-0.187499850988388,3.3950617313385,,0.0134987309575081,0.709433674812317,157.050003051758,1.0,0.0828855559229851,2.49307489395142,0.579577028751373,430.265991210938,0.0549857392907143,1.65096366405487,-0.0453797727823257,487.8076171875,0.382482409477234,1.0,16.0,656.061096191406,-0.129949614405632,5.85380077362061,0.0680413842201233,561.957397460938,183.0,,2.00825381278992,0.0,0.170103460550308,336.720397949219,2.55712699890137,0.436886727809906,,3.83925700187683,3.0,5.20578670501709,0
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,52.0,5.0,1.0,6.94705104827881,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0665826052427292,0.0,3.59553408622742,0.0,3.14734530448914,27.559965133667,2.81641101837158,0.0,15.4017524719238,1.73405861854553,23.8586921691895,8.43072128295898,44.0800018310547,1.17951917648315,24.755241394043,0.5,5.10906076431274,0.547326564788818,0.0,,27.9870414733887,95.0,4.80337953567505,0.312764346599579,0.755504608154297,3.35415959358215,0.0364250354468822,0.0,,0.48071613907814,0.959639012813568,2.6792049407959,0.152803882956505,9.09090900421143,,0.873608350753784,1.46274888515472,3.0,1.0,1.0,-0.0610834360122681,3.59999990463257,,0.0,1.04373681545258,146.039993286133,0.0,0.0195788647979498,2.21453285217285,0.892047107219696,667.420104980469,0.0633829906582832,1.65096366405487,-0.0640997514128685,742.136169433594,0.196418553590775,0.0,14.0,956.652099609375,0.0484587363898754,6.83080291748047,0.0680413842201233,825.273681640625,150.0,,0.993793487548828,1.0,0.175366476178169,465.261535644531,1.83847367763519,0.232307806611061,,2.72335362434387,3.0,2.77096581459045,0
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,10.0,0.0,0.0,2.99156379699707,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.61535501480103,1.41421353816986,0.0,4.35998821258545,0.788675129413605,0.0,3.16618514060974,0.288675129413605,2.16618514060974,3.41421365737915,26.0200004577637,0.0,1.16618525981903,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0296333432197571,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0120881423354149,3.0,0.0,0.0,0.0,132.009994506836,2.0,-0.00252103852108121,4.0,0.583471715450287,106.089729309082,0.0,1.0,-0.000207490578759462,83.7223052978516,0.0,1.0,1.0,51.9660339355469,0.0,0.0,0.0,21.2611293792725,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,42.0,5.0,1.0,5.81315803527832,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0620917864143848,0.0,3.02858734130859,1.04004192352295,1.65096366405487,17.4872226715088,2.3406867980957,1.65096366405487,11.2838296890259,1.56560659408569,16.5676593780518,6.85337114334106,20.2299995422363,0.746419429779053,16.5193958282471,0.400000005960464,4.19837713241577,0.452038556337357,0.0,,6.61592149734497,67.0,3.87279200553894,0.142817467451096,0.752112150192261,2.86036610603333,0.0272772368043661,0.0,,0.382536590099335,0.588023960590363,1.81676292419434,0.0804126188158989,7.11111116409302,,0.627822995185852,1.33160018920898,3.0,0.666666686534882,0.0,-0.0270430836826563,2.72222232818604,,0.0,0.504473328590393,184.020004272461,1.0,-0.00135584606323391,1.70414197444916,0.59186589717865,475.268951416016,0.0944911167025566,1.65096366405487,0.00203238637186587,516.411743164062,0.0680413842201233,0.0,10.0,646.012878417969,-0.0385079048573971,5.85380077362061,0.0680413842201233,488.549041748047,84.0,,0.760079681873322,0.0,0.20412415266037,164.402740478516,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,52.0,6.0,0.0,5.52032470703125,0.0,0.0,0.0240562614053488,0.94494080543518,0.0,0.0,0.0,0.0354054644703865,0.0,2.83907103538513,0.0,1.65096366405487,14.0433835983276,2.00526142120361,0.0,12.7713947296143,1.19616663455963,17.767578125,8.43072128295898,80.3899993896484,0.686696887016296,17.2107582092285,0.400000005960464,5.10906076431274,0.404188603162766,0.0,,13.9017562866211,89.0,4.80337953567505,0.114351935684681,0.398336470127106,3.37654876708984,0.0311635658144951,0.0,,0.262592285871506,0.402203172445297,2.50549149513245,0.141830280423164,9.09090900421143,,0.395843178033829,1.89818668365479,3.0,0.666666686534882,0.0,0.00111918337643147,3.59999990463257,,0.0,0.653482377529144,179.050003051758,0.0,-0.0298900306224823,2.21453285217285,0.727836012840271,444.764465332031,0.0274249538779259,1.65096366405487,-0.0702929496765137,495.660827636719,0.307529658079147,1.0,14.0,639.095947265625,-0.0121892811730504,5.85380077362061,0.0680413842201233,539.649047851562,148.0,,0.993793487548828,0.0,0.175366476178169,293.870300292969,1.85140001773834,0.232307806611061,,2.5294976234436,3.0,3.35758996009827,0
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,10.0,0.0,0.0,2.43877744674683,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.22447609901428,0.0,0.0,5.13445711135864,0.512281954288483,0.0,3.49827718734741,0.129099443554878,2.49827718734741,3.41421365737915,46.25,0.0,1.55346596240997,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.127010121941566,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0337489172816277,3.0,0.0,0.0,0.0,88.0199966430664,2.0,-0.0580213516950607,4.0,0.457694292068481,81.9915924072266,0.0,1.0,0.0282652117311954,65.1293182373047,0.0,1.0,1.0,39.5169258117676,0.0,0.0,0.0,15.3223676681519,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,56.0,5.0,1.0,7.74817848205566,2.0,2.0,0.0320750139653683,0.0,2.0,0.0,0.5,0.0226804614067078,0.0,4.34139728546143,3.10599422454834,0.0,12.7744693756104,3.79803276062012,0.5,12.3320922851562,1.86830317974091,16.9962768554688,9.02709770202637,20.2299995422363,1.09491646289825,11.3320922851562,0.428571432828903,5.57829809188843,0.803800761699677,0.0,,8.33209228515625,133.0,5.60337114334106,0.352963477373123,0.693022906780243,3.02733063697815,0.177594408392906,0.0,,1.01123905181885,0.604349613189697,2.11295175552368,0.0722743794322014,10.0833330154419,,0.625695884227753,1.77733075618744,5.0,0.75,0.0,-0.0152219869196415,4.296875,,0.15811388194561,0.823749899864197,652.010009765625,2.0,-0.0169625096023083,4.59183692932129,0.762894749641418,637.036560058594,0.0,9.56307411193848,-0.00777191715314984,681.915161132812,0.48041707277298,0.0,11.0,836.765686035156,0.00241629546508193,4.44554471969604,0.102062076330185,620.172973632812,217.0,,1.76478433609009,0.0,0.0721687823534012,446.368988037109,1.18301272392273,0.0,,1.26549184322357,1.0,1.50829112529755,0
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,62.0,2.0,0.0,10.0303344726562,4.0,6.0,0.0,0.200000002980232,2.0,0.0,0.0769230797886848,0.0,1.26491105556488,5.71874380111694,3.26492476463318,0.333333343267441,19.0978755950928,3.3754346370697,0.63245552778244,16.9925518035889,1.83992266654968,19.5414905548096,12.2257680892944,52.5999984741211,0.866504967212677,17.6567363739014,0.461538463830948,7.70190715789795,0.458305925130844,2.0,0.0,16.6567363739014,288.0,5.77925729751587,0.263675808906555,0.12359693646431,3.75321888923645,0.106891006231308,0.0,0.0,0.096225045621395,0.115174010396004,2.34330940246582,0.547123789787292,16.0,0.0,0.104120783507824,1.63796746730804,0.0,0.857142865657806,2.0,-0.360617637634277,11.484375,2.0,0.0,1.03950572013855,985.039978027344,4.0,0.186753869056702,11.324444770813,0.664256989955902,628.878173828125,0.0,6.99169063568115,-0.0341979824006557,623.559692382812,0.47052201628685,0.0,15.0,643.445922851562,-0.317960739135742,5.05460739135742,0.0,599.980285644531,590.0,0.0,0.577350258827209,2.0,0.0,552.829406738281,0.81649661064148,0.0,2.0,0.813052535057068,0.0,0.977283895015717,0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,68.0,0.0,0.0,11.6681098937988,6.0,9.0,0.0,0.0,3.0,0.0,0.300000011920929,0.0,1.5,7.08333921432495,5.55088710784912,0.0,25.7482891082764,4.42542695999146,0.0,26.7372817993164,2.61653876304626,28.3796081542969,12.9852809906006,54.5699996948242,1.3947879076004,26.721622467041,0.5,8.18198013305664,0.883842825889587,0.0,0.0,26.721622467041,236.0,6.1819806098938,0.607617795467377,0.290619105100632,4.15165042877197,0.286433756351471,0.0,0.0,0.182665541768074,0.3820461332798,2.78033018112183,0.550389409065247,17.0,0.0,0.367020457983017,1.81066012382507,0.0,1.0,0.0,-0.579319775104523,11.1111106872559,1.0,0.0186432246118784,1.46783006191254,1577.05004882812,6.0,0.583196222782135,9.67901229858398,0.700260043144226,580.131408691406,0.0,8.99300861358643,-0.310027956962585,571.311096191406,0.640165030956268,0.0,18.0,599.830810546875,-0.000262431451119483,0.0,0.0,601.969177246094,616.0,0.0,0.926776707172394,0.0,0.0,609.612976074219,1.43566012382507,0.0,3.0,2.03033018112183,0.0,1.88832521438599,0
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,46.0,6.0,0.0,6.91631984710693,2.0,3.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0130945695564151,0.0,4.11058950424194,1.9369683265686,0.0,11.7744693756104,2.51506757736206,0.200000002980232,11.6641836166382,1.50982487201691,12.9962759017944,7.94131135940552,9.22999954223633,0.851077735424042,10.9962759017944,0.5,5.43185186386108,0.516910076141357,0.0,,7.66418409347534,135.0,3.99981784820557,0.228993713855743,0.126679942011833,2.94067072868347,0.117089278995991,0.0,,0.0680413842201233,0.157617628574371,2.15882754325867,0.142325967550278,9.09090900421143,,0.147793263196945,1.57320654392242,5.0,1.0,0.0,-0.0705810636281967,5.625,,0.0,0.78147441148758,515.010009765625,2.0,-0.0114163802936673,3.78698229789734,0.927399158477783,498.759460449219,0.0,10.0198783874512,0.00818302296102047,514.868774414062,0.450523793697357,0.0,10.0,567.427673339844,0.00234811566770077,3.94154000282288,0.102062076330185,466.389068603516,182.0,,0.20412415266037,0.0,0.0721687823534012,316.722625732422,0.433012694120407,0.0,,0.61237245798111,1.0,0.649519026279449,0
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,66.0,6.0,0.0,9.34147834777832,0.0,0.0,0.0240562614053488,0.0,2.0,0.0,0.5,0.0653127580881119,0.0,4.66078186035156,1.12924325466156,2.40685200691223,30.9199523925781,3.71904253959656,1.8685519695282,19.0664920806885,2.27131295204163,28.6062393188477,10.7151784896851,35.8300018310547,1.06239056587219,35.3469047546387,0.5,6.50290775299072,0.713097870349884,0.0,0.0,19.508487701416,170.0,6.09064865112305,0.335849225521088,1.16583096981049,4.54996919631958,0.168016538023949,0.0,1.0,0.670190572738647,0.832568526268005,2.67107915878296,0.263285994529724,12.0714282989502,,0.961604595184326,2.12895488739014,3.0,1.0,0.0,-0.211180791258812,5.18559551239014,,0.0,1.23252642154694,394.049987792969,0.0,0.164931923151016,3.59183669090271,0.942065834999084,851.107299804688,0.151864215731621,1.65096366405487,-0.107838593423367,937.197570800781,0.735593199729919,0.0,18.0,1199.36389160156,0.0185884088277817,6.4474196434021,0.0680413842201233,1064.66394042969,321.0,,1.24456429481506,1.0,0.184195280075073,714.386352539062,2.66405010223389,0.402368932962418,,2.31010174751282,3.0,3.23732423782349,0
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,40.0,3.0,1.0,5.88637113571167,1.0,1.0,0.0215165745466948,0.0,2.0,0.0,0.16666667163372,0.0367310903966427,0.0,3.24182462692261,2.91253972053528,0.333333343267441,9.35998821258545,2.16138195991516,1.59054148197174,9.33237075805664,1.38086748123169,11.498556137085,6.69023466110229,12.8900003433228,0.70757257938385,9.33237075805664,0.5,4.3256983757019,0.476322621107101,0.0,1.0,4.16618537902832,77.0,3.53414583206177,0.230735912919044,0.387668341398239,2.7127788066864,0.0304290316998959,0.0,0.0,0.246950581669807,0.32911679148674,1.73736357688904,0.0781053677201271,7.11111116409302,0.0,0.320374995470047,1.37377345561981,3.0,1.0,1.0,-0.0343853570520878,3.23966932296753,0.0,0.0,0.686886727809906,328.010009765625,2.0,-0.00732326786965132,2.0,0.833133399486542,432.434173583984,0.0,2.94168281555176,0.000308536895317957,456.961700439453,0.117851130664349,0.0,9.0,544.679931640625,0.000299054809147492,5.18735837936401,0.0833333358168602,419.078277587891,90.0,0.0,0.492799282073975,0.0,0.142258897423744,173.076263427734,0.901047587394714,0.0,0.0,0.937443673610687,2.0,1.06903564929962,0
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,18.0,0.0,0.0,5.09621381759644,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.10356736183167,0.0,0.0,21.4255065917969,1.84100019931793,0.0,8.90347480773926,1.05178368091583,7.90347480773926,4.8284273147583,0.0,0.566946685314178,6.90347480773926,0.400000005960464,2.91421365737915,0.321428567171097,0.0,0.0,5.90347480773926,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0883312448859215,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0346587747335434,5.0,0.0,0.0,0.0,139.020004272461,2.0,-0.00149221054743975,5.33333349227905,0.576988756656647,256.993591308594,0.0,3.96540641784668,0.00894169975072145,226.553848266602,0.0,0.0,3.0,176.570053100586,-0.0426734127104282,0.0,0.0,124.445877075195,35.0,2.0,0.0,0.0,0.0,73.07763671875,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,48.0,0.0,0.0,6.82246208190918,2.0,2.0,0.20412415266037,0.0,4.0,0.0,1.88988161087036,0.306186228990555,0.0,3.61535501480103,3.26598644256592,0.0,9.77446937561035,4.12144756317139,0.0,9.66418361663818,1.88171005249023,16.9925518035889,7.12132024765015,9.22999954223633,1.45207858085632,8.0,0.5,3.91421365737915,0.90824830532074,0.0,0.0,4.0,56.0,5.00520372390747,0.0,1.40104758739471,2.43566012382507,0.0,0.0,0.0,1.69270539283752,2.34077024459839,2.14904856681824,0.154891967773438,7.11111116409302,0.0,2.60828137397766,1.20710682868958,0.0,1.0,0.0,-0.0497996956110001,1.74222218990326,0.0,0.288675129413605,0.0,553.010009765625,4.0,-0.0458194985985756,1.70414197444916,0.921335518360138,475.127197265625,0.0,1.0,0.0146049540489912,531.43994140625,0.0,0.0,8.0,775.13916015625,0.00356825883500278,0.0,0.353553384542465,403.101196289062,79.0,0.0,2.41421365737915,0.0,0.530330061912537,154.188095092773,2.06066012382507,0.0,1.0,3.87132024765015,0.0,4.15165042877197,0
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,14.0,0.0,0.0,3.27602076530457,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.81649661064148,0.0,0.0,5.71997594833374,0.930903673171997,0.0,4.33237028121948,0.40824830532074,3.33237051963806,4.12132024765015,52.0400009155273,0.117851130664349,2.33237051963806,0.5,2.41421365737915,0.0,0.0,0.0,1.35998809337616,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.061121940612793,5.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0200450010597706,4.0,0.0,0.0,0.0,176.020004272461,2.0,0.00138093659188598,4.0,0.801336407661438,149.694702148438,0.0,2.38110160827637,-0.029267393052578,126.857109069824,0.0,2.0,2.0,91.5453491210938,0.0173704866319895,0.0,0.0,53.8754463195801,20.0,0.0,0.0,0.0,0.0,21.0899085998535,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,62.0,6.0,0.0,6.20668458938599,0.0,0.0,0.0240562614053488,2.19557762145996,0.0,0.200000002980232,0.0,0.0322748608887196,0.0,3.13915109634399,0.0,1.65096366405487,17.592321395874,2.18723678588867,0.0,15.8783264160156,1.36651206016541,22.2062301635742,10.0080718994141,88.5100021362305,0.779776215553284,22.5391273498535,0.428571432828903,6.01974439620972,0.430139660835266,0.0,,19.4236030578613,135.0,5.70230436325073,0.186881586909294,0.478860557079315,4.07534074783325,0.0674854218959808,0.0,,0.278170645236969,0.469695717096329,3.05712747573853,0.184786841273308,11.0769233703613,,0.408507853746414,1.92928433418274,3.0,0.75,0.0,0.0112488958984613,4.48148155212402,,0.0,1.22185516357422,133.070007324219,0.0,-0.0279140081256628,2.72108840942383,0.552248597145081,470.041442871094,0.0398475527763367,1.65096366405487,-0.0653604194521904,534.813110351562,0.868330419063568,0.0,18.0,704.638000488281,-0.0164732709527016,5.85380077362061,0.0680413842201233,640.5087890625,246.0,,1.20511829853058,0.0,0.146608799695969,394.561065673828,2.486496925354,0.398974478244781,,3.18600940704346,3.0,3.51411080360413,0
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,50.0,5.0,1.0,6.07311105728149,0.0,0.0,0.0240562614053488,0.25,1.0,0.0,0.0,0.0344681032001972,0.516397774219513,3.10437345504761,0.961124539375305,2.38110160827637,13.3234071731567,2.015958070755,1.04004192352295,12.3283681869507,1.3770934343338,15.6604595184326,8.26758480072021,46.5299987792969,0.799119412899017,18.0991134643555,0.5,5.29122352600098,0.425785154104233,1.0,,12.7670211791992,97.0,4.12667608261108,0.150117918848991,0.429475396871567,3.68572473526001,0.0575552992522717,0.0,,0.198160603642464,0.478892982006073,2.70473051071167,0.355402946472168,9.09090900421143,,0.424698114395142,1.62027525901794,3.0,1.0,1.0,-0.1446892619133,4.13265323638916,,0.0,0.786432921886444,251.029998779297,0.0,-0.0412480942904949,1.9753086566925,0.839766204357147,482.715423583984,0.0318100564181805,3.14734530448914,0.0059525347314775,534.674194335938,0.406526267528534,0.0,15.0,678.915405273438,-0.0751284211874008,6.23320865631104,0.0680413842201233,622.16748046875,150.0,,0.52578341960907,0.0,0.164266422390938,336.411285400391,1.63915002346039,0.19245009124279,,2.42161870002747,3.0,2.66466617584229,0
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,46.0,0.0,0.0,9.01828098297119,10.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.78426694869995,2.24067330360413,0.0,13.3599882125854,3.73654103279114,0.0,12.1661853790283,2.39213347434998,11.1661853790283,9.7781744003296,23.7900009155273,1.51471710205078,10.1661853790283,0.5,6.41421365737915,0.946066737174988,0.0,0.0,9.16618537902832,216.0,4.1819806098938,0.580581843852997,0.0,2.70710682868958,0.348033368587494,0.0,0.0,0.0,0.0,1.73743689060211,0.09846381098032,13.0,0.0,0.0,1.10355341434479,0.0,1.0,0.0,-0.0162158533930779,12.0,0.0,0.0,0.691941738128662,1069.01000976562,1.0,-0.0282709784805775,12.0,0.597507238388062,577.542541503906,0.0,17.1586456298828,-0.00442190608009696,554.667053222656,0.426776707172394,0.0,10.0,516.010498046875,-0.00031278096139431,0.0,0.0,467.214233398438,364.0,0.0,0.0,0.0,0.0,413.832092285156,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,40.0,6.0,0.0,4.65046167373657,0.0,0.0,0.0320750139653683,0.5,0.0,0.0,0.0,0.0143443830311298,0.0,2.49943876266479,0.0,0.0,10.9089260101318,1.59265899658203,0.0,10.2731170654297,0.967012107372284,12.7710237503052,6.69023466110229,34.1399993896484,0.549710214138031,10.660737991333,0.400000005960464,4.30453062057495,0.312413334846497,0.0,,6.49455308914185,69.0,3.6421070098877,0.0692608058452606,0.189957499504089,2.59263896942139,0.0234242789447308,0.0,,0.111803397536278,0.16965363919735,1.80083346366882,0.0571355521678925,7.11111116409302,,0.12663833796978,1.25044357776642,5.0,0.666666686534882,0.0,0.000768145197071135,3.23966932296753,,0.0,0.451184451580048,124.029998779297,0.0,-0.0163359250873327,2.0,0.487287044525146,326.585784912109,0.0124225998297334,6.08364343643188,-0.0120759401470423,350.343994140625,0.235702261328697,,9.0,409.316162109375,-0.000895114382728934,3.04182171821594,0.102062076330185,301.99365234375,88.0,,0.5,0.0,0.0589255653321743,126.101943969727,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.0,34.0,0.0,0.0,5.6019139289856,0.0,0.0,0.0,0.0,3.0,0.0,1.94416129589081,0.0,0.0,2.7056577205658,1.94196712970734,0.0,8.77446937561035,2.44656038284302,2.55577230453491,7.33209180831909,1.41644489765167,10.9962759017944,6.78445720672607,20.2299995422363,0.16666667163372,9.99627590179443,0.5,3.50403594970703,0.0,0.0,0.0,2.0,41.0,3.49683523178101,0.0,1.42323648929596,2.47417974472046,0.0,1.0,0.0,0.738465249538422,0.490902841091156,0.40824830532074,0.0841188654303551,8.0,1.0,0.120601132512093,0.0,0.0,1.0,0.0,-0.0306092798709869,2.51999998092651,0.0,0.0645497217774391,0.0,305.010009765625,3.0,-0.0112728346139193,2.22222232818604,0.788205206394196,341.209716796875,0.3379867374897,0.0,-8.96886267582886e-05,349.527862548828,0.0,0.0,9.0,432.374176025391,-8.76298727234825e-05,0.5,0.0,310.646331787109,62.0,0.0,1.33915197849274,0.0,0.0,57.6082992553711,2.93712306022644,0.696923434734344,0.0,1.63299322128296,0.0,0.40824830532074,0
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,78.0,0.0,0.0,10.2650566101074,3.0,3.0,0.0125000001862645,0.25,3.0,0.0,0.655185341835022,0.0369551926851273,0.0,5.77244710922241,3.62324571609497,2.67269611358643,28.0604515075684,4.32136821746826,3.44513130187988,18.9987106323242,3.25481605529785,29.6904029846191,12.3449354171753,100.099998474121,2.14066171646118,35.9934196472168,0.999000012874603,7.48443508148193,1.04178655147552,0.0,0.0,38.6536483764648,1935228928.0,6.53431987762451,0.636799693107605,1.84601128101349,5.59839677810669,0.135735049843788,1.0,0.0,0.741279900074005,2.50292420387268,4.94639730453491,0.345757186412811,17.0,1.0,2.28084921836853,2.32439947128296,0.0,999.0009765625,2.0,-0.207821100950241,6.80529308319092,0.0,0.0510310381650925,1.78029310703278,817.059997558594,3.0,0.177105411887169,3.0625,,1152.291015625,0.247892439365387,1.31037068367004,-0.282187759876251,1327.97204589844,0.470672875642776,0.0,29.0,1884.35693359375,0.139753714203835,4.22385740280151,0.0481125228106976,2085.41870117188,16000000000.0,0.0,1.35082602500916,3.0,0.206136032938957,1581.49328613281,3.90695214271545,0.70412415266037,0.0,7.42279386520386,0.0,7.93607807159424,0
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,58.0,7.0,2.0,6.64336585998535,0.0,0.0,0.0569202154874802,0.0,0.0,0.0,0.0,0.0284601077437401,0.0,3.92109823226929,0.0,1.0,12.3599882125854,2.60191416740417,0.0,13.3323707580566,1.78744292259216,16.3323707580566,8.22576808929443,12.8900003433228,1.17496716976166,14.1661853790283,0.428571432828903,5.96632671356201,0.74839848279953,0.0,,10.1661853790283,140.0,4.7961802482605,0.28460106253624,0.38490018248558,3.96632647514343,0.160140365362167,0.0,,0.16666667163372,0.487477600574493,3.21114253997803,0.0791390165686607,8.59171581268311,,0.477051168680191,2.55807828903198,9.0,0.75,2.0,-0.0437047258019447,4.296875,,0.0,1.17851126194,352.010009765625,0.0,0.000798790482804179,2.25,0.783207416534424,679.105163574219,0.0277777779847383,12.7816572189331,0.00336011056788266,758.779113769531,0.833333313465118,0.0,14.0,950.38134765625,-2.30874684348237e-05,9.02609539031982,0.20412415266037,821.53955078125,198.0,,0.333333343267441,0.0,0.117851130664349,539.418640136719,0.942809045314789,0.0833333358168602,,1.5,2.0,1.88561809062958,0
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,26.0,0.0,0.0,5.81999111175537,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.61535501480103,2.00414514541626,0.0,8.35998821258545,2.20288872718811,0.0,7.16618537902832,1.30767750740051,6.16618537902832,6.24264049530029,26.0200004577637,0.747890949249268,5.16618537902832,0.428571432828903,3.91421365737915,0.403838753700256,0.0,0.0,4.16618537902832,74.0,2.41421365737915,0.197168782353401,0.0,1.45710682868958,0.0721687823534012,0.0,0.0,0.0,0.0,0.853553414344788,0.0296331718564034,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0120891109108925,7.0,0.0,0.0,0.25,520.010009765625,2.0,-0.00252518872730434,7.19999980926514,0.9972003698349,323.898345947266,0.0,7.47342491149902,-0.000196016044355929,297.338684082031,0.125,1.0,5.0,255.672561645508,-6.19201682638959e-06,0.0,0.0,207.22102355957,84.0,0.0,0.0,0.0,0.0,156.612869262695,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,14.0,1.0,0.0,4.12959432601929,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,20.4255065917969,1.0765768289566,0.0,7.90347480773926,0.534522473812103,6.90347480773926,4.12132024765015,0.0,0.303045749664307,5.90347480773926,0.5,2.41421365737915,0.0,2.0,0.0,8.71275329589844,24.0,1.35355341434479,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.353553384542465,0.0772592276334763,5.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.0332078598439693,4.0,0.0,0.0,0.0,44.0200004577637,1.0,0.0113530382514,4.0,0.922166585922241,206.063125610352,0.0,2.38110160827637,-0.0365978591144085,174.897933959961,0.0,0.0,2.0,125.042137145996,0.0198230687528849,0.0,0.0,74.689338684082,20.0,2.0,0.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,56.0,6.0,1.0,6.99576091766357,0.0,0.0,0.0240562614053488,0.25,2.0,0.0,0.142857149243355,0.0326073467731476,0.40824830532074,3.52813720703125,1.73205077648163,3.14734530448914,14.3234071731567,2.43926572799683,2.63586664199829,13.3283681869507,1.58419382572174,17.9925518035889,9.13782787322998,46.5299987792969,0.93613600730896,18.3246440887451,0.428571432828903,5.64706563949585,0.494468659162521,0.0,,15.2093982696533,122.0,4.9724817276001,0.246500313282013,0.570359647274017,3.7779233455658,0.111205689609051,0.0,,0.306821972131729,0.611829042434692,2.89228701591492,0.334244310855865,10.0833330154419,,0.499862968921661,1.73592889308929,3.0,0.75,0.0,-0.120324537158012,4.296875,,0.0,1.13298404216766,352.029998779297,1.0,-0.0198374856263399,2.49307489395142,0.74851781129837,560.180541992188,0.0480966828763485,1.65096366405487,-0.0936195105314255,621.234375,0.607878863811493,0.0,16.0,806.11376953125,0.104990802705288,6.83080291748047,0.0680413842201233,735.420654296875,197.0,,0.909242510795593,1.0,0.155437618494034,458.888580322266,1.93399572372437,0.232307806611061,,2.79964995384216,3.0,2.8740599155426,0
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,56.0,5.0,1.0,7.95972204208374,0.0,0.0,0.020833333954215,0.16666667163372,1.0,0.0,0.0,0.0707661062479019,0.516397774219513,3.99703764915466,0.711378633975983,3.53277564048767,57.5814971923828,3.02578258514404,1.27788615226746,18.9810428619385,2.01125001907349,28.9658107757568,9.13782787322998,46.5299987792969,1.27715063095093,38.9343490600586,0.333333343267441,5.68507051467896,0.738096058368683,1.0,,33.1598777770996,112.0,4.75040674209595,0.302216380834579,0.887118935585022,4.08406734466553,0.111021906137466,0.0,,0.494525671005249,1.08039379119873,2.81586194038391,0.373808860778809,10.0833330154419,,1.20313084125519,2.07271194458008,2.0,0.5,1.0,-0.150770723819733,4.296875,,0.0,1.08724701404572,229.039993286133,0.0,-0.0715376883745193,2.25,0.604467511177063,691.631530761719,0.076562725007534,1.5,0.092466413974762,774.900512695312,0.454138457775116,0.0,17.0,1013.08978271484,-0.1163340061903,6.60385465621948,0.0555555559694767,940.744995117188,190.0,,0.798943161964417,0.0,0.189678534865379,562.1337890625,2.07417607307434,0.232307806611061,,2.80964088439941,4.0,3.7756769657135,0
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,78.0,11.0,1.0,8.45986270904541,0.0,0.0,0.0598527938127518,0.25,0.0,0.0,0.0,0.0394060574471951,0.70710676908493,4.82401323318481,0.0,3.14734530448914,18.3234062194824,3.21972107887268,0.0,18.3283672332764,2.07771754264832,24.7670211791992,11.3804693222046,46.5299987792969,1.29680478572845,24.3209190368652,0.444444447755814,7.7708568572998,0.783696174621582,0.0,,21.2056732177734,238.0,6.64261770248413,0.284300923347473,0.459655255079269,5.33859014511108,0.144257128238678,0.0,,0.246426552534103,0.52942305803299,4.31372308731079,0.308171808719635,12.4567470550537,,0.504244685173035,3.08332085609436,9.0,0.800000011920929,1.0,-0.16556915640831,6.07438039779663,,0.0,1.59447717666626,489.029998779297,0.0,0.0665507242083549,3.49519896507263,0.331647902727127,821.005004882812,0.0306620299816132,10.1548261642456,-0.130318507552147,919.78564453125,0.992761492729187,0.0,21.0,1172.68969726562,0.0945027992129326,11.4499855041504,0.185395404696465,1072.47143554688,459.0,,0.811611413955688,1.0,0.203614637255669,814.431091308594,1.87561523914337,0.19245009124279,,2.97497844696045,3.0,3.57279539108276,0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,46.0,5.0,1.0,5.13186311721802,1.0,2.0,0.0867033451795578,0.0,0.0,0.0,0.0,0.0820131227374077,0.0,3.17370295524597,0.0,1.0,9.77446937561035,2.20618438720703,0.0,10.6641836166382,1.6015739440918,13.9962759017944,6.10444784164429,13.1400003433228,1.12212014198303,9.66418361663818,0.25,4.46632671356201,0.609799146652222,0.0,,4.33209180831909,70.0,3.73552012443542,0.268060028553009,0.383061289787292,3.21632647514343,0.133440062403679,0.0,,0.160987630486488,0.517322719097137,2.68676519393921,0.145050957798958,5.76000022888184,,0.391456961631775,1.77903914451599,4.0,0.333333343267441,0.0,-0.0684775412082672,2.31952667236328,,0.0,0.93685632944107,252.009994506836,1.0,-0.00928083527833223,0.996539771556854,0.669159293174744,446.05419921875,0.0240562614053488,6.86171770095825,0.00477154599502683,506.601531982422,0.560395419597626,0.0,9.0,660.2373046875,0.000461352872662246,6.6689920425415,0.25,429.914581298828,79.0,,0.333333343267441,0.0,0.294627815485001,172.57861328125,0.942809045314789,0.0833333358168602,,1.5,2.0,1.41421353816986,0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,36.0,5.0,1.0,4.88675117492676,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0438152849674225,0.0,2.61004233360291,1.63299322128296,0.333333343267441,8.35998821258545,1.91068363189697,1.0,8.16618537902832,1.07735025882721,10.3323707580566,5.98312759399414,26.0200004577637,0.566452920436859,7.33237028121948,0.400000005960464,3.78769373893738,0.414672315120697,0.0,,2.16618514060974,58.0,3.3650438785553,0.087630569934845,0.303561210632324,2.30453038215637,0.0,0.0,,0.262891709804535,0.239411175251007,1.4267463684082,0.0168173983693123,6.125,,0.286372244358063,1.30473780632019,4.0,0.666666686534882,0.0,-0.00572856608778238,2.51999998092651,,0.0,0.333333343267441,233.009994506836,1.0,-0.0038037549238652,1.79999995231628,0.538893818855286,381.779815673828,0.0,3.30192732810974,-0.000120649856398813,402.901947021484,0.0,1.0,7.0,478.589752197266,0.00435938173905015,5.65685415267944,0.0833333358168602,320.166900634766,62.0,,0.577350258827209,0.0,0.16666667163372,85.6713714599609,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,56.0,5.0,1.0,6.44297456741333,0.0,0.0,0.0240562614053488,0.655185341835022,1.0,0.0,0.0,0.0335447043180466,0.825481832027435,3.25174403190613,0.646330416202545,3.14734530448914,15.0978765487671,2.19303369522095,1.15470051765442,13.6604595184326,1.38662433624268,18.7670211791992,9.13782787322998,66.7600021362305,0.802601516246796,19.3209190368652,0.428571432828903,5.64706563949585,0.451205492019653,0.0,,16.3159580230713,122.0,4.94489479064941,0.172207355499268,0.443208485841751,3.87270736694336,0.0575424358248711,0.0,,0.252920776605606,0.482378453016281,2.83691382408142,0.398556590080261,10.0833330154419,,0.452755302190781,1.76171231269836,3.0,0.75,1.0,-0.212508544325829,4.296875,,0.0,1.07993745803833,268.040008544922,0.0,0.112766079604626,2.49307489395142,0.921269237995148,513.280578613281,0.0306620299816132,1.65096366405487,-0.184617355465889,571.369995117188,0.384399861097336,0.0,16.0,738.917419433594,0.140194565057755,6.83080291748047,0.0680413842201233,668.218933105469,195.0,,0.896162390708923,1.0,0.175366476178169,419.183258056641,1.90891540050507,0.19245009124279,,2.84120488166809,3.0,3.27486515045166,0
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,72.0,5.0,1.0,9.61207675933838,0.0,0.0,0.0277777779847383,0.0,4.0,0.0,1.41421353816986,0.0252291187644005,0.5,4.87404251098633,4.11895322799683,0.965489387512207,16.9089260101318,4.38262033462524,2.96636366844177,16.3286457061768,2.12076687812805,23.5455856323242,11.4746913909912,41.8199996948242,1.1740300655365,20.8266448974609,0.444444447755814,6.93087005615234,0.685666978359222,0.0,,16.3286457061768,205.0,6.83279705047607,0.394368141889572,1.38607585430145,4.50412368774414,0.193701833486557,0.0,,1.44219958782196,1.32890009880066,2.99987840652466,0.280054688453674,13.0666666030884,,1.10385501384735,2.17652297019958,4.0,0.800000011920929,0.0,-0.258700877428055,5.36507940292358,,0.25,1.47153210639954,814.030029296875,3.0,0.197142720222473,4.16528940200806,0.862503409385681,821.576171875,0.25,3.30192732810974,-0.0864437744021416,907.843078613281,0.898810923099518,0.0,19.0,1205.78479003906,0.00556366657838225,6.29469060897827,0.0833333358168602,1057.46923828125,402.0,,2.00316214561462,1.0,0.100592233240604,778.371337890625,2.72374987602234,0.433012694120407,,3.11561489105225,2.0,3.27341508865356,0
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,46.0,6.0,1.0,5.79499959945679,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.0,3.06416654586792,1.09204828739166,1.65096366405487,11.1344566345215,2.18164896965027,1.5,10.4982776641846,1.29315364360809,13.9965543746948,7.56047773361206,43.0900001525879,0.757660746574402,11.9965543746948,0.400000005960464,4.69837713241577,0.455443143844604,0.0,,7.99655437469482,80.0,4.27587413787842,0.141496062278748,0.428652435541153,2.91976571083069,0.0586770139634609,0.0,,0.281620442867279,0.401548266410828,2.08652830123901,0.138882786035538,8.10000038146973,,0.392436563968658,1.57210290431976,4.0,0.666666686534882,0.0,-0.0349896587431431,3.40828394889832,,0.0,0.603098630905151,271.019989013672,1.0,-0.027365155518055,2.28571438789368,0.743230164051056,485.870361328125,0.0340206921100616,3.53277564048767,0.00495337741449475,527.351806640625,0.328532844781876,1.0,11.0,653.701843261719,-0.0306391548365355,6.4474196434021,0.0833333358168602,523.302856445312,117.0,,0.788675129413605,1.0,0.131445854902267,284.541778564453,1.38960480690002,0.16666667163372,,1.52280783653259,2.0,1.98179233074188,0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,54.0,5.0,1.0,6.91035461425781,0.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.5,3.76407265663147,1.28268933296204,1.31037068367004,13.9089260101318,2.34247875213623,0.685006737709045,13.1624612808228,1.42181777954102,17.1031150817871,8.97469139099121,52.3199996948242,0.83363002538681,15.9928302764893,0.5,5.73638200759888,0.517934501171112,0.0,,11.8266448974609,140.0,4.78591108322144,0.210588991641998,0.352952837944031,3.60926818847656,0.0745145007967949,0.0,,0.221225038170815,0.357405811548233,2.54594278335571,0.287610024213791,10.0833330154419,,0.359788745641708,1.79513692855835,4.0,1.0,1.0,-0.189837872982025,4.88888883590698,,0.0,1.08662402629852,397.029998779297,2.0,0.0801753774285316,3.11418676376343,0.910414338111877,554.621887207031,0.0138888889923692,3.83851957321167,-0.0148130692541599,599.886474609375,0.424757897853851,1.0,14.0,737.0263671875,-0.0068562775850296,7.73231601715088,0.0833333358168602,642.913269042969,211.0,,0.6910440325737,1.0,0.131445854902267,414.201385498047,1.42846834659576,0.117851130664349,,1.72322940826416,2.0,2.0198929309845,0
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,56.0,5.0,1.0,6.61525297164917,0.0,0.0,0.0240562614053488,0.721124768257141,0.0,0.0,0.0,0.0519244112074375,0.0,3.41811323165894,0.0,1.65096366405487,22.3961486816406,2.48797702789307,0.0,15.5569467544556,1.66157364845276,22.0065898895264,9.13782787322998,51.2099990844727,0.897115290164948,24.1801338195801,0.5,5.64706563949585,0.55580198764801,1.0,,18.2086448669434,112.0,4.96276092529297,0.243003889918327,0.685956537723541,3.87022233009338,0.0578331165015697,0.0,,0.358800143003464,0.63110363483429,2.6262321472168,0.223125174641609,10.0833330154419,,0.642725229263306,1.93356513977051,3.0,1.0,1.0,-0.0529836043715477,4.296875,,0.0,1.26579093933105,124.050003051758,0.0,0.0025620695669204,2.49307489395142,0.756662487983704,562.629028320312,0.0669770687818527,2.62074136734009,-0.0273873843252659,632.089904785156,0.419323533773422,0.0,16.0,813.698608398438,-0.0240137260407209,7.48569059371948,0.0680413842201233,718.919677734375,195.0,,0.902368903160095,0.0,0.155437618494034,399.850280761719,2.06622362136841,0.284517794847488,,2.33734011650085,3.0,2.81630682945251,0
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,40.0,0.0,0.0,4.29499959945679,5.0,0.0,0.0320750139653683,0.5,0.0,0.0,0.0,0.0160375069826841,0.0,2.36480784416199,0.0,1.0,14.2127227783203,1.46808743476868,0.0,9.66418361663818,0.891640186309814,12.4386529922485,6.69023466110229,40.1300010681152,0.506194233894348,10.3283681869507,0.999000012874603,4.30453062057495,0.287289351224899,0.0,,6.32836771011353,820130816.0,3.6421070098877,0.054755475372076,0.130245730280876,2.59263896942139,0.0130945695564151,0.0,,0.0833333358168602,0.122617043554783,1.80083346366882,0.264795362949371,10.0,,0.0868304893374443,1.25044357776642,5.0,999.0009765625,1.0,-0.138900905847549,4.76033067703247,,0.0,0.451184451580048,106.029998779297,0.0,0.0180205646902323,3.11111116409302,,357.433959960938,0.0,6.08364343643188,-0.010925030335784,383.633331298828,0.235702261328697,0.0,9.0,450.459320068359,-0.000577134662307799,4.74510288238525,0.102062076330185,335.864044189453,9000000512.0,,0.5,1.0,0.0589255653321743,144.976303100586,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,16.0,0.0,0.0,3.86180734634399,2.0,1.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0,0.0,2.026038646698,1.41421353816986,0.0,5.35998821258545,1.38553214073181,1.41421353816986,4.16618537902832,0.643950521945953,4.33237028121948,4.28445720672607,26.0200004577637,0.0,2.16618514060974,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.235702261328697,0.81649661064148,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0270461514592171,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.00855119153857231,2.25,0.0,0.0,0.0,205.009994506836,2.0,-0.00479202764108777,4.0,0.603693246841431,167.088851928711,0.0,0.0,-0.000179856477188878,146.767623901367,0.0,1.0,2.0,127.914947509766,0.0,1.0,0.0,53.1194877624512,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,50.0,5.0,1.0,5.55870962142944,0.0,0.0,0.0277777779847383,0.814325273036957,0.0,0.0,0.0,0.0284601077437401,0.0,2.94048285484314,0.0,1.0,13.6833953857422,1.93377661705017,0.0,12.6052093505859,1.26041793823242,16.1031150817871,8.26758480072021,51.2099990844727,0.753454267978668,16.4911079406738,0.400000005960464,5.25321865081787,0.402285575866699,1.0,,14.3763866424561,89.0,4.36065673828125,0.119209244847298,0.372172027826309,3.34855341911316,0.0405527837574482,0.0,,0.185150861740112,0.41628423333168,2.62088251113892,0.198114588856697,9.09090900421143,,0.34151828289032,1.79927670955658,4.0,0.666666686534882,1.0,-0.0441579595208168,4.13265323638916,,0.0,0.702221035957336,146.039993286133,0.0,0.00398724107071757,2.21453285217285,0.572630226612091,438.410339355469,0.0322748608887196,5.08567523956299,-0.0457524955272675,487.488220214844,0.34432190656662,0.0,14.0,608.963317871094,-0.0845037698745728,5.67623996734619,0.0833333358168602,533.755615234375,150.0,,0.636082768440247,0.0,0.107038088142872,303.690582275391,1.48758697509766,0.20412415266037,,2.22699189186096,2.0,2.58764219284058,0
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,42.0,5.0,1.0,6.49983787536621,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0786107331514359,0.0,3.37192726135254,1.31037068367004,1.65096366405487,24.4255065917969,2.73196339607239,1.31037068367004,12.9034748077393,1.81413245201111,19.8069496154785,6.85337114334106,0.0,0.953808188438416,25.519702911377,0.400000005960464,4.19837713241577,0.607593774795532,0.0,0.0,9.85521221160889,67.0,3.87279200553894,0.20446702837944,0.916017174720764,2.86036610603333,0.0309294778853655,0.0,0.0,0.493993490934372,0.812237024307251,1.81676292419434,0.0567921362817287,7.11111116409302,,0.97514134645462,1.33160018920898,3.0,0.666666686534882,0.0,-0.0130182961001992,2.72222232818604,,0.0,0.504473328590393,153.020004272461,1.0,-0.0301889162510633,1.70414197444916,0.630787193775177,558.776123046875,0.107142858207226,1.65096366405487,0.0164602305740118,607.754333496094,0.0680413842201233,0.0,10.0,758.986755371094,0.00230045220814645,5.85380077362061,0.0680413842201233,574.710144042969,84.0,,0.760079681873322,0.0,0.20412415266037,200.168319702148,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,58.0,6.0,1.0,8.46462917327881,0.0,0.0,0.020833333954215,0.0,1.0,0.0,0.0,0.0812850072979927,0.0,4.31564807891846,0.577350258827209,5.67623996734619,35.9127311706543,3.44222593307495,1.91925978660583,18.1873035430908,2.70807790756226,29.3746089935303,9.30096530914307,17.0699996948242,1.4663097858429,47.7518539428711,0.5,5.53658103942871,0.726183891296387,0.0,0.0,33.0676116943359,106.0,5.180739402771,0.410944193601608,1.59148192405701,4.21390581130981,0.127988070249557,0.0,0.0,0.621367633342743,1.86304497718811,2.82970356941223,0.213363349437714,10.0833330154419,0.0,2.01121258735657,1.69728994369507,2.0,1.0,0.0,-0.0360704883933067,3.80622839927673,,0.0,1.07184708118439,157.039993286133,1.0,-0.0591859854757786,2.04081630706787,0.830754339694977,839.675109863281,0.243524208664894,1.0,-0.0200085733085871,951.560607910156,0.382597297430038,0.0,18.0,1275.64880371094,-0.000469412509119138,5.08567523956299,0.0555555559694767,1187.52648925781,185.0,,1.09001851081848,1.0,0.198741674423218,657.121887207031,2.73249387741089,0.461844056844711,,3.65220069885254,4.0,4.5040488243103,0
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,40.0,1.0,0.0,7.85799598693848,7.0,7.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,4.76478433609009,3.57028555870056,0.0,11.7744693756104,3.21978211402893,0.70710676908493,10.3320922851562,1.88239216804504,10.6641836166382,8.52709770202637,17.0699996948242,1.15427553653717,8.33209228515625,0.444444447755814,5.27005577087402,0.691196084022522,0.0,0.0,7.33209180831909,139.0,3.95028901100159,0.400361090898514,0.102062076330185,2.13502788543701,0.220598042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.33291590213776,0.121041655540466,11.0,0.0,0.0510310381650925,0.817513883113861,0.0,0.800000011920929,0.0,-0.0234891343861818,8.10000038146973,1.0,0.0,0.489681273698807,790.010009765625,2.0,-0.0351925380527973,10.0,0.919630527496338,470.746429443359,0.0,9.33325862884521,-0.00172985868994147,451.030609130859,0.283756941556931,0.0,8.0,432.645965576172,-0.000106062878330704,2.07099652290344,0.0,360.496765136719,212.0,0.0,0.40824830532074,1.0,0.0,306.642181396484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,46.0,5.0,1.0,5.20382833480835,0.0,0.0,0.0277777779847383,0.25,0.0,0.0,0.0,0.0263114888221025,0.0,2.77456378936768,0.0,2.38110160827637,11.9089260101318,1.86575591564178,0.0,10.8303689956665,1.1591705083847,14.7159271240234,7.56047773361206,64.3099975585938,0.673885881900787,13.9928302764893,0.400000005960464,4.71521425247192,0.349902540445328,0.0,,10.6565818786621,76.0,4.16961240768433,0.101720884442329,0.351003617048264,3.03412985801697,0.0325227901339531,0.0,,0.192620202898979,0.361334472894669,2.33534574508667,0.157259330153465,8.10000038146973,,0.282295405864716,1.34171581268311,4.0,0.666666686534882,1.0,-0.0620666518807411,3.40828394889832,,0.0,0.565641164779663,199.029998779297,0.0,0.0165683850646019,1.99111115932465,0.617849290370941,451.836090087891,0.0347713306546211,3.96540641784668,-0.0794019550085068,495.088043212891,0.240562617778778,0.0,12.0,618.068481445312,0.0469016917049885,5.55315780639648,0.0833333358168602,516.705200195312,114.0,,0.705118358135223,1.0,0.131445854902267,269.640167236328,1.49826681613922,0.232307806611061,,2.17455840110779,2.0,2.13370633125305,0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,10.0,0.0,0.0,2.23167061805725,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.95845627784729,1.41421353816986,0.0,4.77446889877319,0.362238019704819,0.0,3.33209204673767,0.0912870913743973,2.33209204673767,3.41421365737915,20.2299995422363,0.0,1.33209192752838,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.110649704933167,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0633222535252571,3.0,0.0,0.0,0.0,37.0099983215332,1.0,0.00563787436112761,4.0,0.766103208065033,71.0493621826172,0.0,1.0,0.00235952413640916,56.3414535522461,0.0,0.0,1.0,34.5546264648438,0.0,0.0,0.0,13.6344547271729,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,54.0,5.0,1.0,6.78021812438965,0.0,1.0,0.0277777779847383,0.25,1.0,0.0,0.0,0.0263114888221025,0.70710676908493,3.70498728752136,1.19921183586121,2.38110160827637,14.3234071731567,2.23761916160583,0.766309440135956,13.3283681869507,1.39939546585083,17.434928894043,8.97469139099121,46.5299987792969,0.855097234249115,17.6567363739014,0.428571432828903,5.75321865081787,0.476944953203201,0.0,,15.5414896011353,127.0,4.6915545463562,0.181889340281487,0.355696588754654,3.65274381637573,0.0697719752788544,0.0,,0.17838516831398,0.412004142999649,2.85972309112549,0.332711815834045,10.0833330154419,,0.386286795139313,1.74069023132324,4.0,0.75,1.0,-0.188510850071907,4.88888883590698,,0.0,0.875942349433899,352.029998779297,2.0,0.0865993350744247,2.77777767181396,0.777278423309326,528.716003417969,0.0306620299816132,4.11402320861816,-0.145152628421783,576.44873046875,0.39510440826416,0.0,15.0,713.830993652344,0.106863349676132,6.5518536567688,0.0833333358168602,652.102233886719,201.0,,0.607487261295319,1.0,0.131445854902267,444.520233154297,1.49967288970947,0.19245009124279,,2.34221935272217,2.0,2.66876363754272,0
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,114.0,1.0,1.0,14.5432252883911,7.0,7.0,0.0926977023482323,0.0,4.0,0.0,2.72879838943481,0.369528621435165,0.0,8.65949440002441,11.6761655807495,1.65096366405487,21.7744693756104,8.75002002716064,5.27979898452759,22.3320922851562,6.69780969619751,35.9962768554688,15.8889055252075,20.2299995422363,5.34629487991333,38.6641845703125,0.444444447755814,9.6227741241455,3.58375120162964,1.0,0.0,33.3320922851562,311.0,10.1181087493896,2.90827965736389,4.86006927490234,7.80978631973267,1.51866102218628,2.0,0.0,2.67432928085327,8.24303817749023,5.94824552536011,0.0759923309087753,17.3553714752197,1.0,10.6973104476929,4.10929584503174,0.0,0.800000011920929,2.0,-0.0219053737819195,5.8938775062561,0.0,0.413262367248535,3.61697745323181,2716.01000976562,4.0,-0.0146848103031516,3.34710741043091,0.831937789916992,1800.93994140625,0.642952680587769,8.20534992218018,0.00042645403300412,2149.39819335938,1.88678872585297,0.0,38.0,3247.13940429688,-0.00877075642347336,9.32338905334473,0.0991435572504997,3408.63134765625,856.0,0.0,3.40596508979797,1.0,0.406962960958481,2788.46508789062,6.01308012008667,0.701981246471405,0.0,9.6026554107666,0.0,12.3006086349487,2
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,48.0,0.0,0.0,9.43906593322754,6.0,0.0,0.0320750139653683,0.0,3.0,0.0,1.5,0.0226804614067078,0.0,4.38555717468262,4.02369213104248,0.0,121.998649597168,4.66757917404175,1.5,10.664740562439,2.06756949424744,14.3323707580566,7.61288404464722,0.0,1.18511736392975,11.3323707580566,0.999000012874603,4.60517168045044,0.679265797138214,0.0,,7.16618537902832,-1474836480.0,4.70095920562744,0.281063169240952,1.71438097953796,2.82991647720337,0.136082768440247,0.0,,1.88561809062958,1.64145445823669,1.96861410140991,0.114621914923191,11.0,,1.37862288951874,1.3690824508667,5.0,999.0009765625,0.0,-0.0831901207566261,4.13265323638916,,0.353553384542465,0.535074770450592,466.019989013672,0.0,0.0192621946334839,3.26530623435974,,615.638793945312,0.353553384542465,6.08364343643188,0.00600936589762568,634.633850097656,0.306186228990555,0.0,11.0,823.591674804688,0.000586918380577117,3.04182171821594,0.102062076330185,623.849670410156,10000000000.0,,1.51036298274994,0.0,0.0510310381650925,347.911804199219,1.86188173294067,0.433012694120407,,2.10315251350403,1.0,2.15055680274963,0
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,38.0,0.0,0.0,5.76720476150513,0.0,6.0,0.0559016987681389,0.0,0.0,0.0,0.0,0.0395284704864025,0.0,3.56403827667236,0.0,0.0,10.079963684082,2.38031601905823,0.0,9.99711132049561,1.65494298934937,10.9971113204956,6.52709770202637,41.2900009155273,1.11732602119446,8.7199764251709,0.5,4.43185186386108,0.688116431236267,0.0,0.0,5.4985556602478,81.0,3.29271101951599,0.22266361117363,0.335410207509995,2.42166829109192,0.101545244455338,0.0,1.0,0.15811388194561,0.413523942232132,1.88406312465668,0.19924034178257,7.11111116409302,0.0,0.328457921743393,1.30929589271545,0.0,1.0,0.0,-0.104994580149651,3.92000007629395,0.0,0.0,0.492799282073975,504.029998779297,6.0,-0.105872131884098,2.38016533851624,0.788469195365906,435.182708740234,0.0,6.67872285842896,0.154904410243034,454.316772460938,0.246399641036987,1.0,8.0,511.097747802734,-0.0168253853917122,0.0,0.102062076330185,393.428100585938,94.0,0.0,0.20412415266037,0.0,0.0721687823534012,209.217834472656,0.433012694120407,0.0,0.0,0.654647946357727,0.0,0.637136876583099,0
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,42.0,2.0,0.0,8.80336093902588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.15168046951294,0.0,3.96540641784668,56.2765197753906,3.80350112915039,0.0,20.7104244232178,2.5200629234314,43.0394058227539,8.309401512146,0.0,0.926330506801605,62.2741928100586,0.400000005960464,4.46410179138184,0.321428567171097,0.0,0.0,46.6579627990723,70.0,4.20626735687256,0.0,2.15638256072998,2.93247842788696,0.0,0.0,0.0,0.926330506801605,1.89696860313416,1.2142448425293,0.195325762033463,10.0,0.0,2.23559403419495,0.444444447755814,0.0,0.666666686534882,2.0,-0.0433839522302151,4.0,0.0,0.0,0.0,9.0600004196167,0.0,-0.0667404532432556,3.11111116409302,0.622783362865448,849.533142089844,0.444822877645493,0.0,-0.00285590719431639,898.04638671875,0.0,0.0,12.0,1062.17541503906,-0.0309224259108305,0.0,0.0,919.217224121094,121.0,6.0,1.05156683921814,4.0,0.0,542.155151367188,2.42848968505859,0.496011286973953,0.0,2.26581168174744,0.0,2.60712242126465,0
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,58.0,5.0,2.0,7.61746168136597,0.0,1.0,0.0320750139653683,0.0,1.0,0.0,0.5,0.0226804614067078,0.5,4.06471395492554,1.93749153614044,1.31037068367004,14.5489377975464,2.84206128120422,2.78495335578918,13.9962759017944,1.56121611595154,17.7707443237305,9.6817979812622,26.2999992370605,0.846315920352936,16.3246440887451,0.5,6.19837713241577,0.511972844600677,0.0,,9.99627590179443,163.0,5.30268716812134,0.220041275024414,0.429125070571899,3.89307284355164,0.100851751863956,0.0,,0.336294502019882,0.313521504402161,2.30774211883545,0.273807913064957,11.0769233703613,,0.260930955410004,1.75152254104614,5.0,1.0,2.0,-0.19857931137085,5.671875,,0.0,0.941583514213562,469.019989013672,2.0,0.113355398178101,4.15224933624268,0.700062930583954,617.083984375,0.0294627826660872,7.73231601715088,-0.0566760562360287,654.369567871094,0.563737988471985,0.0,14.0,771.837951660156,0.00409133639186621,5.66530609130859,0.102062076330185,647.779174804688,280.0,,0.773159742355347,2.0,0.0721687823534012,440.771453857422,1.64011943340302,0.235702261328697,,1.18986868858337,1.0,1.27373421192169,1
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,10.0,0.0,0.0,2.99532055854797,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.61801147460938,0.0,0.0,12.4872226715088,0.790553510189056,0.0,5.28382921218872,0.253546267747879,4.28382921218872,3.41421365737915,20.2299995422363,0.0,3.93198561668396,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.144259199500084,4.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0369667001068592,3.0,0.0,0.0,0.0,52.0200004577637,2.0,-0.0696160346269608,4.0,0.429837912321091,101.964263916016,0.0,1.0,0.034453134983778,81.2007675170898,0.0,0.0,1.0,48.2859039306641,0.0,0.0,0.0,18.0514488220215,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,24.0,6.0,0.0,3.46410155296326,0.0,0.0,0.0370370373129845,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.0,1.15470051765442,0.0,6.0,0.666666686534882,6.0,4.24264049530029,0.0,0.38490018248558,3.0,0.0,3.0,0.222222223877907,0.0,,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,,0.0,0.0,1.06066012382507,0.0,4.16666650772095,,0.0,0.75,6.0,0.0,0.0,0.0,2.22222232818604,,0.0,0.0,114.0,0.0,0.0,1.33333337306976,0.282414197921753,233.878387451172,0.0,9.1254653930664,0.0,233.878387451172,0.0,0.0,3.0,233.878387451172,0.0,0.0,0.125,116.939193725586,27.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,48.0,6.0,0.0,9.4937973022461,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.132064506411552,0.0,4.82424879074097,0.0,3.53277564048767,140.548736572266,4.34239101409912,0.0,27.2901191711426,2.64847993850708,48.5802383422852,7.72361469268799,20.2299995422363,2.79326272010803,63.3041877746582,0.400000005960464,4.60906076431274,0.736177682876587,0.0,,154.064392089844,76.0,4.39026069641113,0.70320862531662,1.43194711208344,3.34344482421875,0.0365962535142899,0.0,,0.95017522573471,2.99095296859741,2.35571956634521,0.114106245338917,8.10000038146973,,2.79625225067139,1.30466866493225,2.0,0.666666686534882,0.0,-0.0149421878159046,2.93877553939819,,0.0,0.69780433177948,79.0400009155273,0.0,-0.0450074598193169,1.75,0.538757979869843,895.823791503906,0.12677313387394,0.5,-0.0095881773158908,992.0908203125,0.111111111938953,0.0,13.0,1282.87463378906,-0.0061816917732358,5.11154460906982,0.0555555559694767,1084.181640625,110.0,,0.952529728412628,0.0,0.222222223877907,494.115631103516,2.00613451004028,0.272165536880493,,2.69851565361023,4.0,3.27736973762512,0
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,68.0,11.0,2.0,7.68175077438354,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0320750139653683,0.0,4.52549123764038,0.0,2.38110160827637,14.7744693756104,3.06117486953735,0.0,15.3320922851562,2.07195544242859,19.6641845703125,9.8031187057495,17.0699996948242,1.34572184085846,19.3283672332764,0.5,6.87700986862183,0.863253831863403,0.0,0.0,15.3283681869507,183.0,5.65529680252075,0.331733167171478,0.461675941944122,4.78679990768433,0.186564221978188,0.0,0.0,0.217697709798813,0.573766946792603,3.70480060577393,0.12397638708353,10.5155553817749,,0.606190621852875,2.8459792137146,10.0,1.0,0.0,-0.0403015948832035,5.18559551239014,,0.0,1.33883595466614,443.010009765625,0.0,-0.018432579934597,2.75,0.720762670040131,802.380126953125,0.0340206921100616,13.9952611923218,-0.00318840402178466,900.847961425781,0.916116058826447,0.0,18.0,1142.41369628906,-6.70578083372675e-05,11.7705345153809,0.20412415266037,1041.45471191406,307.0,,0.52578341960907,1.0,0.117851130664349,766.976013183594,1.54151904582977,0.19245009124279,,2.28553605079651,2.0,2.983478307724,0
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,36.0,0.0,0.0,6.8520302772522,4.0,5.0,0.0,0.0,2.0,0.0,0.125,0.0,0.5,3.96469044685364,3.05521059036255,0.0,11.5489377975464,2.26212787628174,0.516397774219513,9.99627590179443,1.28977942466736,10.7707452774048,7.81999111175537,26.2999992370605,0.752493977546692,8.99627590179443,0.5,4.80806064605713,0.350261896848679,0.0,0.0,7.99627590179443,107.0,3.38962864875793,0.189177498221397,0.0833333358168602,2.08195114135742,0.0721687823534012,0.0,0.0,0.0589255653321743,0.100592233240604,1.37993609905243,0.268475741147995,10.0,0.0,0.0711294487118721,0.637136876583099,0.0,1.0,1.0,-0.166817396879196,7.11111116409302,1.0,0.0,0.420630484819412,535.02001953125,3.0,0.0585951693356037,7.0,0.922808766365051,364.535552978516,0.0,4.32963848114014,-0.0217748712748289,348.049713134766,0.144337564706802,0.0,8.0,337.183746337891,-0.00472356239333749,2.30526971817017,0.0,292.670379638672,150.0,0.0,0.288675129413605,1.0,0.0,241.074554443359,0.40824830532074,0.0,1.0,0.492799282073975,0.0,0.348461717367172,0
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,42.0,0.0,0.0,8.22474479675293,0.0,0.0,0.0,0.0,6.0,0.0,4.94815444946289,0.0,0.0,4.22474479675293,0.0,0.0,15.1277532577515,6.98042106628418,0.0,11.3395700454712,1.83711731433868,23.0187110900879,7.707106590271,25.2999992370605,2.75567603111267,6.0,0.5,3.70710682868958,0.0,0.0,0.0,9.0,52.0,5.29809713363647,0.0,1.83711731433868,1.06066012382507,0.0,0.0,0.0,4.67423439025879,6.12372446060181,1.5909903049469,0.0244091507047415,9.0,0.0,4.59279346466064,0.0,0.0,1.0,0.0,-0.00873476453125477,2.31952667236328,0.0,1.22474491596222,0.0,604.010009765625,6.0,-0.00707833096385002,8.0,0.34808212518692,675.666687011719,0.0,0.0,0.00255358102731407,712.807495117188,0.0,0.0,6.0,906.790893554688,0.00105493958108127,0.0,0.0,487.81640625,88.0,0.0,3.12132024765015,0.0,0.0,494.99853515625,1.06066012382507,0.0,0.0,3.5355339050293,0.0,2.65165042877197,0
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,70.0,4.0,2.0,8.4423942565918,0.0,0.0,0.0240562614053488,0.142857149243355,2.0,0.0,0.111111111938953,0.0379451513290405,1.06904494762421,4.15970230102539,1.34164083003998,4.50879764556885,18.4578647613525,2.78519296646118,2.45254445075989,17.1587371826172,1.8779730796814,23.2096767425537,11.4222850799561,78.620002746582,1.10339856147766,25.8194751739502,0.444444447755814,7.09575414657593,0.63902074098587,0.0,0.0,22.0960388183594,195.0,5.98533487319946,0.30256861448288,0.649527430534363,5.09976768493652,0.149044290184975,0.0,,0.322168797254562,0.730073213577271,3.45949649810791,0.57926207780838,13.0666666030884,,0.707446336746216,2.35127067565918,3.0,0.800000011920929,2.0,-0.393903344869614,5.91499996185303,,0.0,1.43741416931152,466.049987792969,0.0,0.214499562978745,3.22560000419617,0.763081014156342,723.374877929688,0.0499732792377472,1.65096366405487,-0.129430592060089,813.697204589844,1.00514221191406,1.0,22.0,1074.78247070312,0.0274391509592533,8.09800910949707,0.0680413842201233,1065.10693359375,378.0,,1.00985622406006,2.0,0.146608799695969,779.27294921875,2.60575413703918,0.310301214456558,,3.60367035865784,3.0,4.26016139984131,0
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,28.0,0.0,0.0,5.18388891220093,4.0,4.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,2.98839116096497,1.80720400810242,0.0,9.54893779754639,1.85084533691406,0.200000002980232,7.66418409347534,0.994195580482483,8.43865299224854,6.40577745437622,37.2999992370605,0.526225745677948,5.66418409347534,0.5,3.77005553245544,0.231932729482651,0.0,0.0,4.66418409347534,65.0,2.88962864875793,0.106932736933231,0.0456435456871986,1.38502776622772,0.0,0.0,0.0,0.0645497217774391,0.0322748608887196,0.80258584022522,0.191857397556305,8.0,1.0,0.0228217728435993,0.433012694120407,0.0,1.0,1.0,-0.0930832847952843,5.14285707473755,1.0,0.0,0.288675129413605,305.019989013672,1.0,0.00166334968525916,7.19999980926514,0.797351360321045,263.454132080078,0.0,3.96540641784668,-0.00427390495315194,246.504547119141,0.0,0.0,5.0,227.281463623047,-0.000228687931667082,1.80720400810242,0.0,167.610214233398,79.0,0.0,0.40824830532074,1.0,0.0,121.001556396484,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,28.0,0.0,0.0,5.36142730712891,2.0,2.0,0.0,0.0,3.0,0.0,0.908560276031494,0.0,0.0,2.84492707252502,3.30192732810974,0.0,7.77446889877319,2.20404815673828,0.0,6.33209180831909,1.52333450317383,8.99627590179443,5.91421365737915,20.2299995422363,0.25,6.66418409347534,0.5,3.12132024765015,0.0,0.0,0.0,1.0,34.0,2.87132024765015,0.0,1.03983461856842,1.91421353816986,0.0,0.0,0.0,0.678031146526337,0.585410177707672,0.25,0.070335641503334,7.0,1.0,0.0,0.0,0.0,1.0,0.0,-0.0165177080780268,2.34375,0.0,0.111803397536278,0.0,358.010009765625,3.0,-0.0177779365330935,2.66666674613953,0.709537327289581,283.377380371094,0.0,0.5,-0.000879490573424846,278.292022705078,0.0,0.0,6.0,322.287811279297,7.3156729740731e-06,0.0,0.0,195.93049621582,44.0,0.0,1.20710682868958,0.0,0.0,29.1795787811279,1.70710682868958,0.0,0.0,1.0,0.0,0.0,0
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,60.0,6.0,0.0,9.11668109893799,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0955731347203255,0.0,4.55834054946899,0.0,9.1254653930664,51.3382377624512,3.80834031105042,0.0,22.0907783508301,3.44343066215515,38.1815567016602,9.46410179138184,20.2299995422363,1.72171533107758,77.8965454101562,0.200000002980232,5.46410179138184,0.860857665538788,0.0,0.0,58.8057632446289,102.0,5.154700756073,0.383553832769394,2.30384564399719,4.97606754302979,0.0962037816643715,0.0,0.0,0.764585077762604,2.87501883506775,2.87293410301208,0.226349651813507,10.0833330154419,1.0,3.63859963417053,1.65868926048279,0.0,0.25,0.0,-0.00179769203532487,3.3950617313385,0.0,0.0,0.829344630241394,37.060001373291,0.0,-0.111216224730015,1.5625,0.388636231422424,991.575927734375,0.384815126657486,0.0,-0.0553342513740063,1146.26867675781,0.222222223877907,0.0,21.0,1599.27185058594,-4.31625630881172e-06,0.0,0.0370370373129845,1551.85754394531,174.0,5.0,1.15470051765442,0.0,0.222222223877907,752.326538085938,3.64273452758789,0.666666686534882,0.0,4.97606754302979,6.0,7.01965713500977,0
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,20.0,0.0,0.0,4.02360343933105,0.0,1.0,0.0,0.0,2.0,0.0,0.25,0.0,0.5,1.90403020381927,1.15470051765442,0.0,7.54893827438354,0.924594342708588,1.15470051765442,5.99627590179443,0.347600698471069,6.77074480056763,4.99156379699707,26.2999992370605,0.203263133764267,3.33209204673767,0.5,2.77005553245544,0.0,0.0,0.0,2.33209204673767,31.0,2.18252205848694,0.0,0.0589255653321743,0.866025388240814,0.0,0.0,0.0,0.0833333358168602,0.0589255653321743,0.577350258827209,0.27106586098671,6.0,0.0,0.0,0.0,0.0,1.0,1.0,-0.165058046579361,3.20000004768372,1.0,0.0,0.0,139.020004272461,3.0,0.0493601150810719,5.33333349227905,0.989733576774597,142.036056518555,0.0,0.0,-0.0141551475971937,125.86506652832,0.0,0.0,3.0,114.635986328125,-0.00567985139787197,0.5,0.0,68.9364852905273,32.0,0.0,0.40824830532074,1.0,0.0,38.3261260986328,0.288675129413605,0.0,1.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,22.0,1.0,0.0,4.48559856414795,0.0,0.0,0.0,0.0,3.0,0.0,1.14471423625946,0.0,0.0,2.14749979972839,0.0,1.0,6.77446889877319,1.76535093784332,4.24264049530029,5.33209180831909,0.813052535057068,6.66418409347534,5.154700756073,17.0699996948242,0.0,4.66418409347534,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,0.642228543758392,1.33333337306976,0.0,1.0,0.0,0.406526267528534,0.0,0.0,0.120105996727943,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0240783374756575,2.22222232818604,1.0,0.0,0.0,195.009994506836,3.0,-0.0323649272322655,3.0,0.501393496990204,198.163223266602,0.117851130664349,0.0,-0.00360973225906491,185.135986328125,0.0,0.0,4.0,190.266815185547,0.0,0.0,0.0,103.847145080566,29.0,0.0,0.666666686534882,1.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,80.0,0.0,0.0,9.9805326461792,5.0,3.0,0.161775842308998,3.0,1.0,0.0,0.0,0.112692557275295,0.0,5.96253728866577,1.91751575469971,1.0,26.9456043243408,4.37618064880371,0.81649661064148,28.0565242767334,2.58962941169739,28.4777412414551,12.8889055252075,99.1100006103516,1.90448749065399,14.664740562439,0.999000012874603,7.87700986862183,0.99455863237381,0.0,1.0,11.6923589706421,-359738400.0,7.97013235092163,0.460217505693436,0.884945034980774,4.18315410614014,0.259502291679382,1.0,1.0,0.640945911407471,1.27092337608337,3.43675971031189,0.426204115152359,15.0588235855103,2.0,1.09084379673004,2.25152254104614,4.0,999.0009765625,0.0,-0.297101676464081,6.80529308319092,2.0,0.0289036650210619,1.156653881073,817.070007324219,3.0,0.0765573084354401,6.47933864593506,,862.743591308594,0.0949787497520447,7.57547664642334,-0.0230585914105177,942.258361816406,0.782657027244568,0.0,14.0,1236.60266113281,0.0730732455849648,6.88320255279541,0.287954598665237,838.106506347656,60000002048.0,0.0,2.53845167160034,0.0,0.223191991448402,605.080078125,1.44017744064331,0.164266422390938,0.0,2.34362530708313,1.0,2.53313016891479,0
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,60.0,5.0,1.0,6.88960790634155,0.0,0.0,0.0277777779847383,0.650697648525238,1.0,0.0,0.0,0.0263114888221025,0.650697648525238,3.47661900520325,0.894427180290222,1.31037068367004,16.4578647613525,2.295565366745,0.908560276031494,15.2693929672241,1.4992208480835,20.2096767425537,9.8449354171753,60.439998626709,0.837080180644989,20.3211975097656,0.5,6.14706563949585,0.492020964622498,0.0,,14.8229207992554,153.0,5.30440902709961,0.221921861171722,0.444003134965897,4.20799398422241,0.102668054401875,0.0,,0.236803397536278,0.427365094423294,2.7140154838562,0.337454110383987,11.0769233703613,,0.360342979431152,1.83241188526154,4.0,1.0,1.0,-0.197711333632469,5.02422142028809,,0.0,1.24490690231323,244.050003051758,0.0,0.0887116268277168,3.0,0.937240242958069,524.327514648438,0.0263114888221025,3.30192732810974,-0.031949657946825,582.343811035156,0.910866022109985,0.0,17.0,739.125427246094,0.0176427755504847,7.06555128097534,0.0833333358168602,672.144836425781,262.0,,0.902368903160095,1.0,0.096225045621395,422.677947998047,2.12969565391541,0.284517794847488,,2.33282566070557,2.0,2.29763031005859,0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,32.0,0.0,0.0,6.56009769439697,4.0,5.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.0,3.95518612861633,3.60465431213379,0.0,9.77446937561035,2.59907650947571,0.70710676908493,8.33209228515625,1.8014749288559,8.33209228515625,7.11288404464722,20.2299995422363,0.917309939861298,8.66418361663818,0.5,4.34606504440308,0.497562438249588,0.0,0.0,6.66418409347534,74.0,2.8247504234314,0.208887293934822,0.439748793840408,2.12062644958496,0.0,1.0,0.0,0.20412415266037,0.402236461639404,1.18972265720367,0.0831926763057709,9.0,1.0,0.249767690896988,0.577350258827209,0.0,1.0,0.0,-0.0340108722448349,6.125,0.0,0.0,0.288675129413605,604.010009765625,3.0,-0.00637883879244328,4.5,0.746533513069153,391.716217041016,0.0,4.61053943634033,-0.00116552773397416,381.131378173828,0.0,0.0,8.0,380.83154296875,-4.08006890211254e-05,3.49413561820984,0.0,334.722686767578,104.0,0.0,0.20412415266037,0.0,0.0,226.124649047852,0.55258584022522,0.0,0.0,0.594861328601837,0.0,0.306186228990555,0
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,48.0,1.0,0.0,9.27220916748047,9.0,9.0,0.0,0.0,2.0,0.0,0.090909093618393,0.0,0.0,5.76478433609009,3.81913924217224,0.0,13.7744693756104,3.92688894271851,0.63245552778244,12.3320922851562,2.38239216804504,12.6641836166382,9.94131088256836,17.0699996948242,1.50782895088196,10.3320922851562,0.454545468091965,6.27005577087402,0.941196084022522,0.0,0.0,9.33209228515625,203.0,4.65739583969116,0.577137768268585,0.102062076330185,2.63502788543701,0.345598042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.68646931648254,0.121041655540466,13.0,0.0,0.0510310381650925,1.06751394271851,0.0,0.833333313465118,0.0,-0.0234891343861818,10.0833330154419,1.0,0.0,0.666457951068878,1140.01000976562,2.0,-0.0351925380527973,12.0,0.973206639289856,587.341979980469,0.0,13.1851243972778,-0.00172985868994147,567.58447265625,0.408756941556931,0.0,10.0,549.091125488281,-0.000106062878330704,2.17015647888184,0.0,476.616027832031,354.0,0.0,0.40824830532074,1.0,0.0,422.221496582031,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,58.0,5.0,1.0,7.96372127532959,1.0,1.0,0.0277777779847383,0.0,3.0,0.0,1.14471423625946,0.0263114888221025,0.0,4.3556342124939,4.72826290130615,0.333333343267441,12.7744693756104,3.78431081771851,1.72030651569366,12.3320922851562,2.53266263008118,17.6641845703125,9.19023418426514,20.2299995422363,1.11673879623413,16.6641845703125,0.428571432828903,5.55967855453491,0.638523519039154,0.0,0.0,10.3320922851562,124.0,5.29893016815186,0.342682182788849,1.81191372871399,4.03225803375244,0.135570421814919,0.0,,1.11497569084167,1.65470373630524,2.33022928237915,0.0558780655264854,10.0833330154419,,1.25146305561066,1.67552864551544,4.0,0.75,0.0,-0.0179907437413931,3.80622839927673,,0.176776692271233,1.13807117938995,652.010009765625,3.0,-0.0117741152644157,2.49307489395142,0.743074834346771,709.911804199219,0.201184466481209,4.25141477584839,-0.00129565340466797,787.698608398438,0.426776707172394,0.0,16.0,1051.29504394531,0.00750695029273629,6.01988220214844,0.0833333358168602,914.024597167969,195.0,,1.48348951339722,0.0,0.125,539.443115234375,2.7505099773407,0.348461717367172,,2.99178075790405,2.0,2.91074013710022,0
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,44.0,5.0,2.0,6.43485832214355,0.0,1.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0356793627142906,0.0,3.67362785339355,1.93097877502441,0.5,17.7127532958984,2.35005187988281,0.70710676908493,11.9517374038696,1.64965069293976,13.9517374038696,7.39734125137329,0.0,0.969446897506714,14.9034748077393,0.5,4.86370325088501,0.616016983985901,1.0,,10.9034748077393,90.0,3.71515321731567,0.254681527614594,0.432307034730911,3.04611206054688,0.103384658694267,0.0,,0.214076176285744,0.48026841878891,2.14388990402222,0.0492447651922703,8.10000038146973,,0.452348917722702,1.59341299533844,4.0,1.0,1.0,-0.0244551934301853,4.0,,0.0,0.745812296867371,271.010009765625,1.0,-0.000940461060963571,2.28571438789368,0.794121086597443,579.768676757812,0.0,6.60350227355957,0.000692020868882537,619.508666992188,0.353553384542465,0.0,11.0,740.658569335938,7.69597172620706e-05,7.41257619857788,0.0833333358168602,626.172973632812,121.0,,0.40824830532074,0.0,0.117851130664349,358.430084228516,0.932625710964203,0.0,,1.22850155830383,2.0,1.35230541229248,1
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,5.0,1.0,9.6200532913208,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.125377893447876,0.0,4.88737678527832,0.0,3.53277564048767,233.41178894043,4.22468376159668,0.0,30.6301174163818,2.79061579704285,54.0940475463867,8.43072128295898,44.0200004577637,2.3981773853302,80.4097900390625,0.333333343267441,5.14706563949585,0.820835173130035,0.0,,158.566802978516,99.0,4.55936288833618,0.640674769878387,1.52787613868713,3.78272390365601,0.0974783599376678,0.0,,0.871160089969635,2.76508402824402,2.47126626968384,0.161750257015228,9.09090900421143,,2.61525797843933,1.70471298694611,2.0,0.5,0.0,-0.0373349040746689,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0306542292237282,1.9753086566925,0.554684281349182,1178.51342773438,0.163663417100906,1.5,0.0178541671484709,1304.70703125,0.300789654254913,0.0,15.0,1688.34057617188,-0.0343214720487595,6.60385465621948,0.0555555559694767,1492.44885253906,148.0,,0.867978751659393,0.0,0.205950379371643,752.445556640625,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,60.0,5.0,1.0,5.82125902175903,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0350094325840473,0.0,3.03263783454895,0.0,1.65096366405487,18.3681640625,2.23704266548157,0.0,14.4933252334595,1.29581725597382,25.747428894043,9.35337162017822,26.0200004577637,0.760125875473022,21.5684356689453,0.400000005960464,5.40970230102539,0.446943044662476,0.0,,21.9109992980957,98.0,5.86802673339844,0.132947012782097,0.496229767799377,3.57036972045898,0.0454620607197285,0.0,,0.357088625431061,0.515963613986969,2.73935198783875,0.348640501499176,10.0833330154419,,0.51448118686676,2.07811546325684,3.0,0.666666686534882,0.0,-0.179146513342857,3.3950617313385,,0.0134987309575081,0.709433674812317,157.050003051758,1.0,0.0890256240963936,2.49307489395142,0.704982578754425,425.601318359375,0.0466779991984367,1.65096366405487,-0.13411046564579,480.899688720703,0.382482409477234,1.0,16.0,642.834838867188,-0.0126418797299266,5.85380077362061,0.0680413842201233,545.423889160156,183.0,,2.00825381278992,0.0,0.170103460550308,333.564880371094,2.55712699890137,0.436886727809906,,3.83925700187683,3.0,5.20578670501709,0
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,82.0,5.0,1.0,9.41379165649414,1.0,1.0,0.020833333954215,2.25160002708435,2.0,0.25,0.333333343267441,0.0399789810180664,0.0,5.03719806671143,2.00414514541626,5.45069169998169,21.592321395874,3.72624516487122,3.34162521362305,19.8783264160156,2.65484857559204,28.2062301635742,13.1627721786499,88.5100021362305,1.46581435203552,31.8712196350098,0.428571432828903,7.87911653518677,0.944058418273926,0.0,0.0,31.2266788482666,189.0,7.29187631607056,0.491028994321823,1.17342114448547,5.67448854446411,0.21538071334362,1.0,,0.556980073451996,1.32113432884216,4.01909255981445,0.182835400104523,15.0588235855103,,1.50970101356506,3.09193086624146,2.0,0.75,0.0,0.00676719145849347,6.25,,0.0,2.28388690948486,569.070007324219,2.0,-0.0217955131083727,3.48444437980652,0.393177181482315,832.905029296875,0.115174107253551,0.965489387512207,-0.0448708906769753,959.470458984375,1.02420079708099,0.0,27.0,1311.34777832031,-0.0438275150954723,7.58543252944946,0.0555555559694767,1368.63024902344,486.0,,1.53365123271942,0.0,0.151780605316162,1111.48291015625,3.5490882396698,0.556109309196472,,4.70939445495605,4.0,6.65971517562866,0
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,58.0,0.0,0.0,8.18002986907959,6.0,3.0,0.0716034844517708,0.0,0.0,0.0,0.0,0.0424446947872639,0.0,4.26117849349976,0.0,0.5,21.4327297210693,2.91756653785706,0.0,13.664740562439,1.95791816711426,17.0247287750244,8.22576808929443,24.3899993896484,1.3545663356781,11.3323707580566,0.999000012874603,5.94948959350586,0.750187158584595,0.0,0.0,9.66474056243896,230196192.0,4.89022064208984,0.364231884479523,0.346340209245682,3.86615633964539,0.206922009587288,0.0,0.0,0.196908071637154,0.461838275194168,3.14031171798706,0.149913445115089,11.0769233703613,,0.377529174089432,2.02062082290649,5.0,999.0009765625,1.0,-0.0812104940414429,5.671875,,0.0,1.08714663982391,520.030029296875,2.0,-0.00811877008527517,3.32409977912903,,669.868774414062,0.0,9.71689987182617,0.0126525918021798,732.821533203125,0.75,0.0,11.0,906.070861816406,0.00149856740608811,7.00166988372803,0.20412415266037,648.724304199219,12000000000.0,,0.40824830532074,1.0,0.131094351410866,502.116668701172,0.813052535057068,0.0,,1.27903914451599,1.0,1.29040968418121,0
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,10.0,0.0,0.0,2.56891417503357,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31649661064148,0.0,0.0,4.71997594833374,0.577350258827209,0.0,3.33237051963806,0.16666667163372,2.33237051963806,3.41421365737915,52.0400009155273,0.0,1.35998809337616,0.333333343267441,1.91421353816986,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0673389583826065,4.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0168347395956516,3.0,0.0,0.0,0.0,109.019996643066,2.0,-0.0336694791913033,4.0,0.493971735239029,99.7112579345703,0.0,1.0,0.0168347395956516,79.0205688476562,0.0,2.0,1.0,48.6549606323242,0.0,0.0,0.0,19.4900169372559,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,112.0,10.0,2.0,14.2394018173218,0.0,0.0,0.0416666679084301,0.100000001490116,2.0,0.0,0.5,0.133958354592323,0.0,7.52440166473389,2.66666674613953,8.66441917419434,53.3999519348145,6.83079862594604,4.49873065948486,30.471134185791,4.62962627410889,50.942268371582,15.947229385376,40.4599990844727,2.99350905418396,66.6702117919922,0.5,9.64077186584473,2.1597273349762,0.0,0.0,61.7035903930664,330.0,9.78539180755615,1.11266982555389,3.06810331344604,8.3198823928833,0.566095888614655,0.0,0.0,1.6831237077713,3.64101243019104,5.5161771774292,0.24576410651207,17.3553714752197,2.0,4.91846036911011,4.48137760162354,4.0,1.0,0.0,-0.0381821095943451,6.24567461013794,0.0,0.125,2.95205354690552,736.059997558594,2.0,-0.145644918084145,3.34710741043091,0.801555573940277,1764.46069335938,0.4797183573246,1.88988161087036,0.0521703064441681,2087.84399414062,1.61463057994843,0.0,38.0,3035.49829101562,0.0248820520937443,11.9187173843384,0.111111111938953,3172.05639648438,876.0,4.0,2.52706789970398,0.0,0.388888895511627,2563.7197265625,6.18225860595703,1.16633951663971,0.0,7.75148296356201,8.0,11.509015083313,0
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,26.0,0.0,0.0,5.88737630844116,2.0,3.0,0.490990251302719,0.0,0.0,0.0,0.0,0.0,0.0,4.18244075775146,0.0,0.0,55.3858451843262,3.90566253662109,0.0,14.9922456741333,3.24672412872314,21.6449222564697,4.40577745437622,28.2399997711182,2.6387300491333,24.413890838623,0.333333343267441,2.8938467502594,0.981980502605438,0.0,0.0,0.0,29.0,2.38962864875793,0.0,1.09525692462921,1.64384686946869,0.0,1.0,0.0,0.566946685314178,1.47297072410583,1.12993609905243,0.0575945116579533,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.0193895921111107,1.63265311717987,0.0,0.0,0.0,139.020004272461,2.0,-0.0199024472385645,0.979591846466064,0.344590485095978,467.877197265625,0.0,1.88988161087036,0.0104947844520211,486.367797851562,0.0,0.0,2.0,543.598022460938,0.0,2.38110160827637,0.144337564706802,125.676124572754,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.0,0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,46.0,4.0,2.0,6.31315803527832,0.0,0.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0633616298437119,0.0,3.28457045555115,1.3731781244278,2.38110160827637,18.0727424621582,2.4507372379303,1.65096366405487,12.1179227828979,1.64871752262115,17.0696601867676,7.56047773361206,23.7900009155273,1.03758001327515,19.1875820159912,0.400000005960464,4.75321865081787,0.42129710316658,0.0,,14.8443031311035,74.0,3.95757436752319,0.202794298529625,0.719313383102417,3.25214004516602,0.0364250354468822,0.0,,0.370500981807709,0.904225766658783,2.55553245544434,0.125796630978584,8.10000038146973,,0.754548966884613,1.23876953125,3.0,0.666666686534882,0.0,-0.0284726526588202,3.40828394889832,,0.0,0.652908384799957,166.020004272461,1.0,-0.0203841160982847,1.75,0.665248274803162,551.184143066406,0.0770002454519272,2.94168281555176,-0.0315805450081825,608.357971191406,0.19245009124279,0.0,13.0,772.008728027344,0.0178332291543484,6.4474196434021,0.0680413842201233,663.305725097656,112.0,,0.607487261295319,0.0,0.184195280075073,303.427215576172,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,16.0,0.0,0.0,4.47903060913086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.07722210884094,0.0,0.0,28.1382598876953,1.62483763694763,0.0,9.85521221160889,0.742307484149933,17.5679664611816,4.28445720672607,0.0,0.0,17.4255065917969,0.333333343267441,2.27005553245544,0.0,1.0,0.0,0.0,19.0,1.80209517478943,0.0,0.420848786830902,0.81649661064148,0.0,0.0,0.0,0.371153742074966,0.0,0.0,0.0976628810167313,5.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0319355763494968,2.25,0.0,0.0,0.0,5.03000020980835,0.0,-0.0436616763472557,4.0,0.601798951625824,250.480194091797,0.0,0.0,0.0267658121883869,224.30989074707,0.0,0.0,2.0,188.053802490234,0.0,1.0,0.0,72.2740325927734,18.0,3.0,0.40824830532074,1.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,70.0,5.0,1.0,9.4819402694702,0.0,0.0,0.0240562614053488,0.0,4.0,0.0,1.17047572135925,0.0446354746818542,0.5,4.65874338150024,3.18138217926025,2.40685200691223,17.268913269043,3.45096325874329,4.60920763015747,16.8272018432617,2.05048894882202,22.8779563903809,11.4222850799561,45.060001373291,1.34426963329315,22.3252010345459,0.444444447755814,7.04091262817383,0.646454393863678,0.0,,18.8269233703613,201.0,6.31335544586182,0.357702940702438,0.897701799869537,4.63319873809814,0.155790910124779,0.0,,0.541360318660736,1.14877307415009,3.47127461433411,0.361402928829193,13.0666666030884,,0.98233950138092,2.17616105079651,3.0,0.800000011920929,0.0,-0.313795208930969,5.91499996185303,,0.0,1.54986476898193,751.039978027344,1.0,0.216979131102562,3.81096410751343,0.843399822711945,802.583129882812,0.101817518472672,1.65096366405487,-0.09962410479784,886.057067871094,0.845352828502655,0.0,20.0,1157.83947753906,-0.0272636581212282,6.4474196434021,0.0680413842201233,1106.03662109375,392.0,,1.19791758060455,1.0,0.155437618494034,839.272521972656,2.30306458473206,0.232307806611061,,3.2923891544342,3.0,3.53175854682922,0
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,86.0,3.0,0.0,13.6315879821777,0.0,2.0,0.0161374304443598,0.0,2.0,0.0,0.16666667163372,0.0614824593067169,0.0,8.70742702484131,1.83426427841187,3.30192732810974,55.5998229980469,7.02948188781738,1.24957597255707,38.3745613098145,4.97243309020996,53.8121948242188,13.7591485977173,82.4800033569336,3.59452939033508,63.9124336242676,0.444444447755814,8.41483306884766,1.83714950084686,0.0,1.0,60.8240852355957,247.0,7.67812013626099,1.00972270965576,2.22813415527344,5.65634155273438,0.558323085308075,0.0,0.0,1.41261446475983,3.04332137107849,4.40707874298096,0.571382164955139,16.0555553436279,0.0,3.2469265460968,3.02868127822876,1.0,0.800000011920929,2.0,-0.443670034408569,6.96320009231567,0.0,0.111803397536278,1.80924606323242,535.090026855469,4.0,0.329808801412582,4.56599283218384,0.892308473587036,1099.60949707031,0.112873218953609,0.57235711812973,-0.25175353884697,1237.93249511719,1.007479429245,0.0,26.0,1656.39868164062,0.0662044435739517,3.48040437698364,0.0555555559694767,1641.51721191406,612.0,3.0,1.80055010318756,0.0,0.205950379371643,1381.26000976562,3.35823965072632,0.284517794847488,3.0,4.78171539306641,4.0,6.22201204299927,0
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,50.0,6.0,1.0,6.50210618972778,1.0,1.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0299263969063759,0.0,3.62482666969299,1.50854408740997,1.31037068367004,12.1344566345215,2.39873814582825,0.908560276031494,11.4982776641846,1.55377316474915,14.9965543746948,8.26758480072021,43.0900001525879,0.873136222362518,14.3286466598511,0.428571432828903,5.23638200759888,0.529244661331177,0.0,,8.8303689956665,113.0,4.40548419952393,0.226103454828262,0.455784529447556,3.509202003479,0.0990234687924385,0.0,,0.251727163791656,0.461217373609543,2.18823194503784,0.137390077114105,9.09090900421143,,0.420967876911163,1.62847018241882,4.0,0.75,0.0,-0.0364430397748947,4.13265323638916,,0.0,0.95981514453888,374.019989013672,1.0,-0.0264582820236683,2.5,0.855166912078857,552.240356445312,0.0240562614053488,4.25141477584839,0.00258159916847944,598.297607421875,0.396574229001999,1.0,13.0,738.05859375,0.00217683892697096,8.42163562774658,0.0833333358168602,632.718444824219,160.0,,0.6910440325737,1.0,0.131445854902267,362.955688476562,1.49750399589539,0.117851130664349,,1.6887115240097,2.0,1.85322630405426,0
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,16.0,0.0,0.0,3.73167061805725,0.0,1.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,1.8791766166687,1.0,0.0,5.77446889877319,1.57642102241516,2.0,4.33209180831909,0.365148365497589,4.33209180831909,4.28445720672607,20.2299995422363,0.0,2.66418385505676,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.182574182748795,0.81649661064148,0.0,1.0,0.0,0.40824830532074,0.0,0.0,0.0831938609480858,5.0,1.0,0.0,0.0,0.0,0.5,0.0,-0.0340047217905521,2.25,0.0,0.0,0.0,176.009994506836,3.0,-0.00635155150666833,4.0,0.655768930912018,145.791488647461,0.0,0.0,-0.00124065729323775,128.6171875,0.0,0.0,2.0,112.387542724609,0.0,1.0,0.0,41.4640045166016,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,2.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.37831497192383,3.31746673583984,0.0,22.2555065155029,4.67423439025879,0.0,15.6791410446167,3.70679569244385,14.6791410446167,7.65685415267944,50.5999984741211,2.539057970047,16.4673233032227,0.444444447755814,4.91421365737915,1.73737239837646,0.0,0.0,9.33957004547119,122.0,3.12132024765015,1.28033006191254,0.0,1.95710682868958,0.717830061912537,0.0,0.0,0.0,0.0,1.20710682868958,0.0553007423877716,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0291747413575649,9.0,0.0,0.0,0.426776707172394,639.02001953125,6.0,-0.0144477123394608,9.14285755157471,0.928379833698273,698.294372558594,0.0,5.26933193206787,0.0287320986390114,660.261840820312,0.239276692271233,0.0,7.0,596.407104492188,-0.0143068432807922,0.0,0.0,511.983581542969,165.0,0.0,0.0,0.0,0.0,423.092407226562,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,24.0,3.0,0.0,3.33396482467651,0.0,0.0,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0,1.84973108768463,0.0,0.0,6.35998821258545,1.02456390857697,0.0,6.33237028121948,0.566487431526184,6.33237028121948,4.24264049530029,12.8900003433228,0.312602013349533,3.16618514060974,0.0,3.0,0.172132596373558,0.0,1.0,0.0,36.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0791397169232368,4.16666650772095,0.0,0.0,0.75,5.0,0.0,2.0,-0.0437007546424866,2.22222232818604,0.0,0.0,0.0,91.0100021362305,0.0,0.000813454913441092,1.33333337306976,0.445632696151733,211.321029663086,0.0,6.08364343643188,0.00331744039431214,211.235198974609,0.0,0.0,3.0,211.081634521484,0.0,0.0,0.125,105.502426147461,27.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,18.0,0.0,0.0,4.40577745437622,3.0,4.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.61535501480103,1.80720400810242,0.0,6.35998821258545,1.49578189849854,0.0,5.16618537902832,0.807677507400513,4.16618537902832,4.8284273147583,26.0200004577637,0.394337564706802,3.16618514060974,0.400000005960464,2.91421365737915,0.144337564706802,0.0,0.0,2.16618514060974,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0296331718564034,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,-0.0120891109108925,5.0,0.0,0.0,0.0,294.010009765625,2.0,-0.00252518872730434,5.33333349227905,0.913278877735138,210.80305480957,0.0,3.96540641784668,-0.000196016000700183,185.226409912109,0.0,1.0,3.0,146.032409667969,-6.19180627836613e-06,0.0,0.0,102.211029052734,35.0,0.0,0.0,0.0,0.0,59.6695976257324,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,20.0,0.0,0.0,5.39324426651001,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.07471776008606,0.0,0.0,29.1382598876953,2.14031529426575,0.0,10.8552122116089,1.70443499088287,12.8069496154785,4.99156379699707,0.0,0.371153742074966,23.3289813995361,0.5,2.80806040763855,0.0,0.0,0.0,8.71275329589844,29.0,1.92166829109192,0.0,0.742307484149933,1.39384686946869,0.0,1.0,0.0,0.327326834201813,0.420848786830902,0.288675129413605,0.149364098906517,6.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0248940158635378,3.20000004768372,0.0,0.0,0.0,70.0299987792969,2.0,-0.0746820494532585,3.0,0.602641463279724,310.086273193359,0.0,0.5,-3.46944695195361e-18,289.183959960938,0.0,0.0,4.0,263.730133056641,0.0248940158635378,2.0,0.0,160.229598999023,31.0,3.0,0.288675129413605,0.0,0.0,32.0823135375977,0.577350258827209,0.0,0.0,0.288675129413605,0.0,0.0,0
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,44.0,5.0,1.0,6.17082834243774,2.0,2.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0320644564926624,0.0,3.6056342124939,1.96925938129425,0.333333343267441,10.7744693756104,2.41644716262817,0.471404522657394,10.3320922851562,1.47501540184021,12.6641836166382,7.39734125137329,20.2299995422363,0.95128971338272,10.6641836166382,0.428571432828903,4.8256983757019,0.580445826053619,0.0,,6.33209180831909,102.0,3.91457271575928,0.232842564582825,0.305482387542725,2.83235192298889,0.113158099353313,0.0,,0.192386731505394,0.354761809110641,2.026038646698,0.0561559088528156,8.10000038146973,,0.333453446626663,1.59341299533844,4.0,0.75,0.0,-0.0182655863463879,4.0,,0.0,0.735702276229858,394.010009765625,1.0,-0.011628333479166,2.65088748931885,0.898347020149231,485.912841796875,0.0,6.67872285842896,-0.000778950634412467,515.63671875,0.367851138114929,0.0,10.0,607.897399902344,0.00791799835860729,7.00378656387329,0.0833333358168602,488.235931396484,127.0,,0.492799282073975,0.0,0.142258897423744,267.409027099609,0.841260969638824,0.0,,0.997230291366577,2.0,1.22434425354004,0
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,72.0,5.0,1.0,9.14608192443848,0.0,0.0,0.0180421955883503,1.35614991188049,1.0,0.0,0.0,0.069353960454464,1.01626551151276,4.50844240188599,0.400000005960464,6.08364343643188,62.4904251098633,3.40737676620483,1.61098504066467,23.2541599273682,2.33019018173218,35.7368354797363,11.5854215621948,80.6699981689453,1.52313899993896,49.3147354125977,0.333333343267441,7.02327442169189,0.954002976417542,1.0,,50.1406707763672,147.0,6.13390111923218,0.413281440734863,1.10364389419556,5.05175018310547,0.124773688614368,0.0,,0.566908895969391,1.3950297832489,4.09292221069336,0.44661208987236,13.0666666030884,,1.71381533145905,3.10670733451843,1.0,0.5,1.0,-0.121785074472427,5.36507940292358,,0.0,1.49760687351227,231.070007324219,0.0,-0.0694768130779266,2.57142853736877,0.633852303028107,827.103698730469,0.114159189164639,0.5,0.0156904235482216,956.59130859375,0.617735326290131,0.0,25.0,1319.25024414062,-0.173862144351006,5.08567523956299,0.0453609228134155,1377.41674804688,332.0,,1.17534625530243,0.0,0.181061014533043,1018.21472167969,2.9537787437439,0.426677763462067,,4.84337615966797,5.0,7.23388910293579,0
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,52.0,5.0,1.0,6.81691455841064,0.0,0.0,0.020833333954215,0.0,0.0,0.0,0.0,0.0669791772961617,0.0,3.48580765724182,0.0,3.53277564048767,27.559965133667,2.71470260620117,0.0,15.4017524719238,1.72222471237183,23.6373195648193,8.43072128295898,44.0200004577637,1.1171270608902,29.6674747467041,0.333333343267441,5.14706563949585,0.512417256832123,0.0,,25.1841659545898,99.0,4.55936288833618,0.259016811847687,0.785635828971863,3.78272390365601,0.0487439334392548,0.0,,0.466561853885651,1.00164878368378,2.47126626968384,0.219699308276176,9.09090900421143,,0.959239423274994,1.70471298694611,2.0,0.5,0.0,-0.0362809859216213,3.59999990463257,,0.0,0.922798097133636,86.0400009155273,0.0,-0.0604977905750275,1.9753086566925,0.589665532112122,628.995300292969,0.0731925070285797,1.5,0.0258598495274782,705.429748535156,0.300789654254913,0.0,15.0,919.865051269531,-0.080981157720089,6.60385465621948,0.0555555559694767,806.413208007812,148.0,,0.867978751659393,0.0,0.205950379371643,406.621185302734,2.11262774467468,0.272165536880493,,2.67232036590576,4.0,3.43565249443054,0
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,60.0,6.0,0.0,8.60137176513672,1.0,1.0,0.0240562614053488,0.0,1.0,0.0,0.0,0.0653127580881119,0.0,4.60340785980225,1.14297616481781,2.40685200691223,29.559965133667,3.29439663887024,0.934275984764099,17.5679378509521,2.21659779548645,26.1910629272461,9.8449354171753,32.5900001525879,1.07499957084656,32.6824417114258,0.5,6.13022899627686,0.706988573074341,0.0,0.0,18.1761169433594,155.0,5.38276815414429,0.341370403766632,0.960093557834625,4.13940525054932,0.169737562537193,0.0,0.0,0.472573101520538,0.797893106937408,2.60883259773254,0.186987280845642,11.0769233703613,,0.88656210899353,2.00753474235535,3.0,1.0,1.0,-0.0831747055053711,5.02422142028809,,0.0,1.16523063182831,328.040008544922,1.0,-0.00109663745388389,3.32409977912903,0.809719264507294,780.319885253906,0.107142858207226,2.14426136016846,-0.022501839324832,855.311401367188,0.663434386253357,0.0,16.0,1078.45239257812,0.0105084888637066,7.57937431335449,0.0680413842201233,948.019287109375,262.0,,0.964203774929047,1.0,0.184195280075073,621.462097167969,1.94286894798279,0.16666667163372,,2.12706422805786,3.0,2.76955556869507,0
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,26.0,0.0,0.0,5.68985414505005,5.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.52333450317383,2.00414514541626,0.0,8.77446937561035,2.13782024383545,0.0,7.33209180831909,1.26166725158691,6.33209180831909,6.24264049530029,20.2299995422363,0.715356767177582,5.33209180831909,0.428571432828903,3.91421365737915,0.380833625793457,0.0,0.0,4.33209180831909,74.0,2.41421365737915,0.180901706218719,0.0,1.45710682868958,0.0559016987681389,0.0,0.0,0.0,0.0,0.853553414344788,0.0834003686904907,8.0,1.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0336307436227798,7.0,0.0,0.0,0.25,473.010009765625,2.0,-0.00744553282856941,7.19999980926514,0.830860197544098,301.117340087891,0.0,7.47342491149902,-0.000603174732532352,277.572448730469,0.125,0.0,5.0,238.547988891602,-2.04328189283842e-05,0.0,0.0,191.887344360352,84.0,0.0,0.0,0.0,0.0,142.963150024414,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,68.0,7.0,3.0,7.20324802398682,0.0,0.0,0.0458199754357338,0.200000002980232,1.0,0.0,0.0,0.0813846960663795,0.0,4.06294870376587,1.21097099781036,6.08364343643188,14.5489377975464,3.06630897521973,2.12570738792419,14.6641836166382,2.142906665802,21.3283672332764,9.42228507995605,34.1399993896484,1.44834184646606,23.3246440887451,0.5,6.19837713241577,0.94621068239212,1.0,0.0,17.3246440887451,126.0,5.66155290603638,0.456372708082199,0.807193577289581,4.92224454879761,0.210962742567062,0.0,0.0,0.398631721735001,1.04036831855774,3.94540333747864,0.247973918914795,9.55102062225342,,1.23700845241547,3.09712505340576,4.0,1.0,0.0,-0.0791632160544395,3.63000011444092,,0.0,1.76591432094574,328.019989013672,1.0,-0.00159189652185887,1.64609050750732,0.768066763877869,786.099060058594,0.0820378512144089,4.50879764556885,-0.00467070564627647,920.991394042969,0.999250411987305,0.0,21.0,1287.29638671875,-0.121708437800407,10.5838384628296,0.128694251179695,1231.669921875,218.0,,0.936020135879517,3.0,0.296457827091217,759.052734375,2.51141977310181,0.366430789232254,,3.88291001319885,2.0,5.82933282852173,0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,36.0,6.0,0.0,5.57718801498413,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0629940778017044,0.0,2.95526051521301,0.0,0.5,23.4255065917969,2.31276178359985,0.0,11.9034748077393,1.25685811042786,17.8069496154785,5.98312759399414,0.0,0.896338224411011,14.8069496154785,0.25,3.78769373893738,0.384884566068649,0.0,0.0,14.6162281036377,54.0,3.37694931030273,0.187847107648849,0.407200127840042,2.19858479499817,0.0,0.0,0.0,0.377964466810226,0.558491766452789,1.73736357688904,0.0518310517072678,6.125,,0.437553197145462,0.971404492855072,4.0,0.333333343267441,0.0,-0.0133705800399184,2.51999998092651,,0.0,0.451184451580048,88.0199966430664,0.0,-0.00369076454080641,1.79999995231628,0.428408741950989,457.002960205078,0.0,3.53277564048767,-0.0207556448876858,486.5703125,0.0,0.0,7.0,571.2197265625,0.0119014633819461,5.11154460906982,0.0833333358168602,384.018829345703,61.0,,0.577350258827209,0.0,0.16666667163372,129.127227783203,0.741581618785858,0.0,,1.09341299533844,2.0,1.02022004127502,0
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,42.0,0.0,0.0,8.64841842651367,9.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.61535501480103,2.20812511444092,0.0,12.3599882125854,3.61710214614868,0.0,11.1661853790283,2.30767750740051,10.1661853790283,9.0710678100586,26.0200004577637,1.45499777793884,9.16618537902832,0.454545468091965,5.91421365737915,0.903838753700256,0.0,0.0,8.16618537902832,182.0,3.82842707633972,0.550722181797028,0.0,2.45710682868958,0.326919376850128,0.0,0.0,0.0,0.0,1.56066012382507,0.0296331718564034,12.0,0.0,0.0,0.978553414344788,0.0,0.833333313465118,0.0,-0.0120891109108925,11.0,0.0,0.0,0.603553414344788,1164.01000976562,2.0,-0.00252518872730434,11.1111106872559,0.998250663280487,556.088806152344,0.0,15.159595489502,-0.000196016044355929,529.158081054688,0.364276707172394,1.0,9.0,486.497344970703,-6.19201682638959e-06,0.0,0.0,436.107696533203,286.0,0.0,0.0,0.0,0.0,381.972747802734,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,46.0,5.0,1.0,5.72950744628906,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0502585358917713,0.0,3.02432322502136,0.0,2.38110160827637,19.9892673492432,2.16038513183594,0.0,12.8656148910522,1.44714856147766,18.3991374969482,7.56047773361206,17.0699996948242,0.830850064754486,21.2647514343262,0.400000005960464,4.75321865081787,0.374910205602646,1.0,,18.9057903289795,74.0,3.95757436752319,0.143817186355591,0.582990348339081,3.25214004516602,0.0323382578790188,0.0,,0.29038667678833,0.629416704177856,2.55553245544434,0.23455548286438,8.10000038146973,,0.51647961139679,1.23876953125,3.0,0.666666686534882,1.0,-0.0614552386105061,3.40828394889832,,0.0,0.652908384799957,106.029998779297,0.0,0.0141267096623778,1.75,0.585066616535187,470.634307861328,0.0629940778017044,2.94168281555176,-0.169323801994324,521.519958496094,0.19245009124279,0.0,13.0,655.822326660156,0.100464761257172,6.4474196434021,0.0680413842201233,554.612243652344,112.0,,0.607487261295319,0.0,0.184195280075073,247.103988647461,1.53953051567078,0.19245009124279,,2.45907616615295,3.0,2.35705637931824,0
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,78.0,0.0,0.0,9.44855976104736,3.0,3.0,0.0125000001862645,0.75,3.0,0.0,0.655185341835022,0.0267489869147539,0.0,5.36419868469238,3.62324571609497,2.67269611358643,22.7071685791016,3.95621991157532,3.44513130187988,17.6610164642334,3.07224202156067,26.570405960083,12.3449354171753,85.0800018310547,2.00854969024658,33.3180313110352,0.999000012874603,7.48443508148193,0.878888666629791,0.0,0.0,33.7520942687988,1935228928.0,6.53431987762451,0.451658934354782,1.76436161994934,5.59839677810669,0.10938274115324,1.0,0.0,0.659630239009857,2.40301728248596,4.94639730453491,0.482461780309677,17.0,1.0,2.03700923919678,2.32439947128296,0.0,999.0009765625,2.0,-0.325257003307343,6.80529308319092,1.0,0.0510310381650925,1.78029310703278,817.059997558594,3.0,0.316541910171509,3.0625,,959.0341796875,0.247892439365387,1.31037068367004,-0.429565012454987,1108.70446777344,0.470672875642776,0.0,29.0,1572.98266601562,0.204774990677834,4.22385740280151,0.0481125228106976,1745.47399902344,16000000000.0,0.0,1.35082602500916,3.0,0.206136032938957,1301.06066894531,3.90695214271545,0.70412415266037,0.0,7.42279386520386,0.0,7.93607807159424,0
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,62.0,12.0,0.0,7.18175077438354,0.0,0.0,0.0641500279307365,0.0,0.0,0.0,0.0,0.0261891391128302,0.0,4.22961568832397,0.0,0.5,13.7744693756104,2.72816705703735,0.0,14.6641836166382,1.72211253643036,18.3283672332764,8.93287467956543,9.22999954223633,1.11315596103668,15.3283681869507,0.5,6.44948959350586,0.711324274539948,0.0,0.0,10.6641836166382,174.0,5.24377393722534,0.233821958303452,0.225176215171814,4.11615657806396,0.130945697426796,0.0,0.0,0.136082768440247,0.293217599391937,3.31708836555481,0.116519190371037,9.55102062225342,,0.297540485858917,2.63299322128296,10.0,1.0,0.0,-0.0512294694781303,5.02422142028809,,0.0,1.23148417472839,420.010009765625,0.0,-0.018239164724946,3.0,0.781428396701813,675.89208984375,0.0,13.9952611923218,0.00758837070316076,741.601379394531,0.833333313465118,0.0,14.0,903.987609863281,0.00316379801370203,8.07939052581787,0.20412415266037,754.658752441406,264.0,,0.40824830532074,0.0,0.144337564706802,536.088928222656,0.813052535057068,0.0,,1.27903914451599,2.0,1.57908487319946,0
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,60.0,6.0,0.0,8.83053398132324,4.0,5.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.027377737686038,0.0,5.30994844436646,2.04400444030762,0.333333343267441,15.1344566345215,3.47815752029419,0.239045724272728,14.8303689956665,2.14671945571899,17.3286457061768,10.2257680892944,35.25,1.28291130065918,15.3286466598511,0.454545468091965,6.8256983757019,0.800253391265869,0.0,,10.8303689956665,233.0,5.32878637313843,0.359622985124588,0.237791046500206,3.85135436058044,0.191149234771729,0.0,,0.164266422390938,0.239170983433723,2.65435647964478,0.157955780625343,12.0714282989502,,0.245989620685577,2.11682486534119,4.0,0.833333313465118,0.0,-0.0744699761271477,7.3125,,0.0,1.1727306842804,907.02001953125,2.0,-0.00885760132223368,5.48096895217896,0.97898268699646,687.497192382812,0.0,11.0447807312012,0.00143634167034179,716.25244140625,0.644144058227539,1.0,14.0,812.500793457031,-0.0259724296629429,6.27247476577759,0.0833333358168602,700.07470703125,385.0,,0.492799282073975,0.0,0.142258897423744,499.203460693359,0.841260969638824,0.0,,0.95495480298996,2.0,1.23672640323639,0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,54.0,6.0,0.0,8.06013774871826,0.0,0.0,0.0180421955883503,0.0,0.0,0.0,0.0,0.0899004265666008,0.0,4.06874370574951,0.0,6.08364343643188,42.6254844665527,3.38711333274841,0.0,19.1390419006348,2.63020372390747,32.2780838012695,8.59385776519775,20.2299995422363,1.46405327320099,54.5675621032715,0.400000005960464,5.03658103942871,0.698326647281647,0.0,0.0,43.2092895507812,89.0,4.76762008666992,0.331065982580185,1.61306118965149,4.19739627838135,0.0646923407912254,0.0,0.0,0.666701912879944,1.93038213253021,2.53098058700562,0.187801614403725,9.09090900421143,1.0,2.25873851776123,1.52339267730713,1.0,0.666666686534882,0.0,-0.0110658500343561,3.1640625,0.0,0.0,0.753461480140686,59.0499992370605,0.0,-0.0858092233538628,1.60000002384186,0.563567996025085,811.440490722656,0.241435110569,0.0,-0.0311210956424475,921.857727050781,0.181443691253662,0.0,17.0,1244.58850097656,-0.00578688457608223,3.04182171821594,0.0453609228134155,1129.6298828125,140.0,,1.04875481128693,0.0,0.226804599165916,508.041900634766,2.88704609870911,0.494387745857239,0.0,3.69016051292419,5.0,5.03910875320435,0
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,42.0,0.0,0.0,6.75431346893311,1.0,3.0,0.0,0.25,2.0,0.0,0.125,0.0,1.41421353816986,3.51516723632812,1.97590124607086,0.5,14.0978765487671,1.78681898117065,1.03279554843903,11.9925518035889,0.899325549602509,14.5414896011353,8.69023418426514,52.5999984741211,0.541888475418091,11.9925518035889,0.5,5.20190715789795,0.185395404696465,0.0,0.0,13.7620601654053,118.0,4.02339601516724,0.0980647280812263,0.142258897423744,2.36768674850464,0.0294627826660872,0.0,0.0,0.117851130664349,0.173112526535988,1.90818750858307,0.566212594509125,11.0,0.0,0.0976081639528275,0.638071179389954,0.0,1.0,2.0,-0.290453940629959,6.69421482086182,2.0,0.0,0.461294502019882,374.040008544922,4.0,0.0839902088046074,6.40000009536743,0.61138242483139,339.465759277344,0.0,0.793700516223907,-0.320293962955475,334.060577392578,0.117851130664349,0.0,10.0,353.468536376953,0.400587230920792,3.0,0.0,310.671905517578,184.0,0.0,0.577350258827209,2.0,0.0,275.556518554688,0.741581618785858,0.0,2.0,1.21298611164093,0.0,0.922589004039764,0
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,52.0,2.0,2.0,6.41899108886719,0.0,0.0,0.0161374304443598,0.0,2.0,0.0,0.25,0.047560453414917,0.0,3.22177743911743,1.43721640110016,3.53277564048767,12.4944448471069,2.39094519615173,3.56158328056335,11.8306474685669,1.4373961687088,16.5502986907959,8.43072128295898,56.9099998474121,0.955250024795532,16.6610164642334,0.5,5.14706563949585,0.37660425901413,0.0,1.0,13.4082860946655,91.0,4.60324668884277,0.196714133024216,0.603042721748352,3.48151588439941,0.0188940335065126,0.0,0.0,0.385937005281448,0.768009126186371,3.08074188232422,0.240013897418976,9.09090900421143,1.0,0.667647838592529,1.3610360622406,1.0,1.0,1.0,-0.0934025794267654,3.59999990463257,0.0,0.0,0.993793487548828,251.029998779297,2.0,-0.00152873003389686,1.9753086566925,0.665795087814331,521.010314941406,0.0485843904316425,0.333333343267441,-0.0877346470952034,579.749267578125,0.157134845852852,0.0,15.0,762.898803710938,0.0835103020071983,4.52174520492554,0.0555555559694767,679.174926757812,146.0,0.0,0.896162390708923,0.0,0.205950379371643,383.581726074219,1.81169605255127,0.19245009124279,0.0,3.20645904541016,4.0,3.24168944358826,0
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,78.0,0.0,0.0,9.89577293395996,3.0,3.0,0.0125000001862645,0.75,3.0,0.0,0.721124768257141,0.0339611135423183,0.0,5.52292728424072,3.20689177513123,1.98270320892334,19.0433826446533,4.52157688140869,3.23092126846313,17.6610164642334,3.01117062568665,26.570405960083,12.3449354171753,82.25,1.77189135551453,30.3180313110352,0.5,7.41955661773682,1.13936233520508,0.0,0.0,27.7555408477783,186.0,6.89791011810303,0.693178296089172,1.68842089176178,5.3201150894165,0.138148695230484,1.0,0.0,0.97584980726242,1.95856809616089,4.18235349655151,0.408514052629471,14.0625,2.0,1.74079990386963,2.53088140487671,0.0,1.0,2.0,-0.299252420663834,5.55765581130981,1.0,0.0625,1.98396909236908,916.049987792969,3.0,0.287437975406647,3.02972650527954,0.674463391304016,929.873413085938,0.120710678398609,1.65096366405487,-0.339144915342331,1059.33142089844,0.504473328590393,0.0,26.0,1469.98852539062,0.154185548424721,4.6288104057312,0.0481125228106976,1524.26782226562,418.0,0.0,1.62954914569855,3.0,0.212378948926926,1117.29040527344,3.66228413581848,0.537457466125488,0.0,5.82971620559692,0.0,6.42111015319824,0
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,40.0,0.0,0.0,7.675452709198,4.0,6.0,0.0,0.0,2.0,0.0,0.125,0.0,0.0,4.54057025909424,4.01203870773315,0.0,12.1344566345215,2.84848475456238,0.0,10.8306474685669,1.74683237075806,10.8858366012573,8.52709770202637,20.3099994659424,0.9396213889122,10.9965543746948,0.5,5.34606504440308,0.638830482959747,1.0,0.0,9.99655437469482,116.0,3.55873084068298,0.288551181554794,0.235278815031052,2.509202003479,0.111803397536278,0.0,1.0,0.129099443554878,0.268184781074524,1.53818440437317,0.214923158288002,11.0,0.0,0.273091167211533,1.07014954090118,0.0,1.0,0.0,-0.170691668987274,8.10000038146973,1.0,0.0,0.564968049526215,731.02001953125,4.0,0.102688163518906,6.40000009536743,0.597459673881531,486.927520751953,0.0,8.17888736724854,-0.0304331202059984,479.509063720703,0.144337564706802,0.0,10.0,485.759246826172,-0.00828574597835541,0.0,0.0,451.659790039062,188.0,0.0,0.20412415266037,0.0,0.0,376.435211181641,0.492799282073975,0.0,0.0,0.594861328601837,0.0,0.55258584022522,0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,27.1382598876953,2.22692251205444,0.0,8.85521221160889,0.0,26.1382598876953,3.5773503780365,0.0,0.0,0.0,0.5,1.73205077648163,0.0,0.0,0.0,0.0,9.0,1.73205077648163,0.0,0.0,0.0,0.0,1.0,0.0,0.841697573661804,0.0,0.0,0.146240457892418,4.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.109680347144604,1.33333337306976,0.0,0.0,0.0,4.03000020980835,0.0,0.0365601144731045,,0.644046783447266,177.885971069336,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,9.0,3.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,28.0,0.0,0.0,4.87120962142944,1.0,3.0,0.0,0.16666667163372,1.0,0.0,0.0,0.0,0.0,2.46224331855774,1.04004192352295,0.0,10.2689142227173,1.54006576538086,0.0,8.5779161453247,0.779219269752502,8.38411331176758,6.40577745437622,52.9000015258789,0.340360075235367,7.32864665985107,0.5,3.80806040763855,0.131200969219208,0.0,,5.0517430305481,63.0,2.65564846992493,0.0129099441692233,0.157735019922256,1.74740028381348,0.0,0.0,,0.141421362757683,0.111535504460335,0.75670999288559,0.147763907909393,8.0,,0.0604902915656567,0.492799282073975,0.0,1.0,0.0,-0.063737653195858,5.14285707473755,,0.0,0.144337564706802,233.039993286133,2.0,0.0357097610831261,5.0,0.611351072788239,237.010757446289,0.0,2.38110160827637,-0.0688305199146271,226.8486328125,0.0,0.0,6.0,218.666793823242,0.0510735474526882,0.0,0.0,164.978500366211,76.0,,0.288675129413605,0.0,0.0,101.099388122559,0.492799282073975,0.0,,0.348461717367172,0.0,0.288675129413605,0
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,40.0,4.0,2.0,5.25661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0416666679084301,0.0,2.8009569644928,1.70639371871948,1.0,9.35998821258545,1.92672479152679,1.41421353816986,9.16618537902832,1.26551902294159,11.1661853790283,6.69023466110229,23.7900009155273,0.69834315776825,10.3323707580566,0.400000005960464,4.3425350189209,0.362319260835648,0.0,,5.4985556602478,67.0,3.43006896972656,0.106514222919941,0.426612436771393,2.81349611282349,0.0263114888221025,0.0,,0.216506347060204,0.401657193899155,1.99955224990845,0.0959816724061966,7.11111116409302,,0.321676075458527,1.20977282524109,4.0,0.666666686534882,0.0,-0.0282039176672697,3.23966932296753,,0.0,0.469913214445114,184.009994506836,1.0,-0.0172173585742712,1.70414197444916,0.666839718818665,417.618835449219,0.0416666679084301,5.08567523956299,0.00482364930212498,450.041473388672,0.176776692271233,0.0,10.0,544.014892578125,-0.00746761634945869,5.67623996734619,0.0833333358168602,429.316986083984,86.0,,0.402368932962418,0.0,0.142258897423744,162.610809326172,1.06903564929962,0.117851130664349,,1.40829122066498,2.0,1.30473780632019,0
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,30.0,0.0,0.0,7.27469635009766,2.0,0.0,0.0,0.0,4.0,0.0,1.62865054607391,0.0,0.0,4.6569766998291,0.0,0.333333343267441,20.2555065155029,4.90007734298706,4.0,16.4673233032227,2.96936440467834,18.0187110900879,6.56891393661499,50.5999984741211,1.49812734127045,11.6791410446167,0.400000005960464,3.62589764595032,1.49812734127045,0.0,0.0,4.0,56.0,3.3650438785553,0.0,1.29741632938385,1.32136726379395,0.0,2.0,0.0,1.22398006916046,0.749063670635223,0.666666686534882,0.0211567878723145,8.0,0.0,1.49812734127045,0.666666686534882,0.0,0.666666686534882,0.0,0.0001715820399113,3.9375,0.0,0.0,0.0,385.019989013672,4.0,-0.0134859783574939,7.19999980926514,0.720121324062347,641.813232421875,0.0,0.0,-0.000799812085460871,626.6025390625,0.0,0.0,5.0,624.65625,0.00290758442133665,0.0,0.0,409.367797851562,74.0,0.0,0.81649661064148,0.0,0.0,290.205688476562,0.577350258827209,0.0,0.0,0.333333343267441,0.0,0.666666686534882,0
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,40.0,5.0,1.0,4.83396482467651,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0160375069826841,0.0,2.63429045677185,0.0,1.0,10.1344566345215,1.71463215351105,0.0,9.49827766418457,1.04722607135773,12.0517435073853,6.69023466110229,44.0800018310547,0.596021771430969,9.99655437469482,0.400000005960464,4.30453062057495,0.339151322841644,0.0,,5.99655437469482,69.0,3.6421070098877,0.0846979916095734,0.239709228277206,2.59263896942139,0.030381890013814,0.0,,0.139235034584999,0.211746796965599,1.80083346366882,0.0980260223150253,7.11111116409302,,0.159806162118912,1.25044357776642,5.0,0.666666686534882,1.0,-0.0554384179413319,3.23966932296753,,0.0,0.451184451580048,184.020004272461,0.0,0.00853497348725796,2.0,0.609924972057343,404.672241210938,0.0186339002102613,6.08364343643188,-0.00204255152493715,432.809356689453,0.235702261328697,0.0,9.0,511.568756103516,-6.61789745208807e-05,4.74510288238525,0.102062076330185,389.013366699219,88.0,,0.5,1.0,0.0589255653321743,178.080841064453,1.04044008255005,0.16666667163372,,1.05473780632019,1.0,1.04044008255005,0
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.0,74.0,0.0,0.0,10.0411748886108,5.0,1.0,0.0277777779847383,0.000134164074552245,2.0,0.0,9.99999971718069e-10,0.0299263969063759,5.98139536123199e-07,5.72695827484131,0.000157717935508117,1.65096366405487,27.36008644104,3.90285086631775,9.30241731111892e-05,26.501443862915,1.39776146411896,26.4227981567383,13.4746913909912,115.069999694824,0.88006979227066,15.9928302764893,0.999000012874603,7.73638200759888,0.505882740020752,0.0,,12.9928302764893,1935228928.0,7.79781627655029,0.195860132575035,0.339063942432404,3.52571153640747,0.0858547315001488,0.0,,0.746997714042664,0.398394554853439,2.68889904022217,0.50348836183548,17.0,,0.391990125179291,1.85662066936493,4.0,999.0009765625,1.0,-0.267260909080505,8.16326522827148,,0.0646305605769157,0.889695107936859,689.070007324219,2.0,0.0627587363123894,10.8512115478516,,744.509521484375,0.0138888889923692,3.92513632774353,-0.0235917773097754,768.106201171875,0.523541152477264,1.0,14.0,949.943603515625,-0.0861884877085686,7.27411651611328,0.0833333358168602,654.343017578125,60000002048.0,,2.69104409217834,1.0,0.131445854902267,453.390502929688,1.369384765625,0.117851130664349,,1.85713529586792,2.0,2.37660932540894,0
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,88.0,4.0,2.0,12.1850347518921,4.0,6.0,0.0277777779847383,0.16666667163372,2.0,0.0,0.0714285746216774,0.0277777779847383,1.15470051765442,7.12942743301392,3.50760173797607,2.94168281555176,23.0978755950928,4.55974960327148,1.17348229885101,21.9925518035889,2.79607033729553,27.5414905548096,14.7946825027466,52.5999984741211,1.55821263790131,28.9851036071777,0.5,9.6850700378418,0.951488316059113,0.0,0.0,26.9851036071777,400.0,7.632896900177,0.520785868167877,0.470791757106781,5.89084339141846,0.289397418498993,0.0,0.0,0.25,0.549710690975189,4.20448064804077,0.543883979320526,18.0499992370605,0.0,0.591486513614655,3.15141296386719,4.0,1.0,2.0,-0.370086222887039,10.6875,2.0,0.0,2.12307548522949,1384.0400390625,4.0,0.168585374951363,7.02551031112671,0.827790975570679,982.750549316406,0.0277777779847383,10.2197999954224,-0.0214339457452297,1060.421875,1.32686877250671,0.0,25.0,1283.79650878906,0.0123500721529126,11.9879331588745,0.0833333358168602,1281.34143066406,961.0,,0.804737865924835,2.0,0.096225045621395,1136.38024902344,1.99718797206879,0.235702261328697,2.0,2.58277082443237,2.0,3.4168872833252,0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,26.0,0.0,0.0,3.99156379699707,0.0,2.0,0.0721687823534012,0.0,1.0,0.0,0.0,0.0,0.0,2.36180734634399,0.666666686534882,0.0,6.71997594833374,1.62993609905243,1.0,6.66474103927612,1.02604758739471,8.02472877502441,4.40577745437622,25.7800006866455,0.649519026279449,2.0,0.333333343267441,2.8938467502594,0.144337564706802,0.0,0.0,0.0,29.0,2.38962864875793,0.0,0.20412415266037,1.64384686946869,0.0,1.0,0.0,0.144337564706802,0.216506347060204,1.12993609905243,0.126900359988213,4.16666650772095,0.0,0.0,0.288675129413605,0.0,0.5,0.0,-0.0846203714609146,1.63265311717987,0.0,0.0,0.0,226.020004272461,4.0,0.0128357857465744,0.979591846466064,0.598579823970795,240.728927612305,0.0,1.0,0.00833440199494362,249.101669311523,0.0,0.0,2.0,279.905395507812,0.0,1.0,0.144337564706802,68.8050308227539,26.0,0.0,0.288675129413605,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.433012694120407,0.0,0.0,0
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,34.0,4.0,0.0,4.96372127532959,1.0,1.0,0.0248451996594667,0.0,1.0,0.0,0.0,0.0175682101398706,0.0,2.83114099502563,1.67081260681152,0.0,8.35998821258545,1.67462837696075,0.5,8.33237075805664,1.08838546276093,9.49855613708496,5.81999111175537,12.8900003433228,0.607262790203094,7.33237028121948,0.400000005960464,3.9318516254425,0.33952996134758,0.0,1.0,3.0,60.0,2.91228413581848,0.10484915971756,0.19669634103775,2.30209517478943,0.0351364202797413,0.0,0.0,0.0912870913743973,0.19669634103775,1.59538793563843,0.0777793452143669,6.125,0.0,0.131130903959274,1.10517168045044,4.0,0.666666686534882,1.0,-0.0330088958144188,3.11111116409302,0.0,0.0,0.348461717367172,233.009994506836,1.0,-0.0127048436552286,1.79999995231628,0.854064106941223,350.714263916016,0.0,5.08567523956299,0.00502702174708247,363.7353515625,0.144337564706802,0.0,7.0,407.6005859375,0.00165419722907245,3.04182171821594,0.102062076330185,297.497406005859,64.0,0.0,0.20412415266037,0.0,0.0721687823534012,112.1103515625,0.492799282073975,0.0,0.0,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,22.0,0.0,0.0,5.53557348251343,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.51778674125671,0.0,1.0,36.8510131835938,2.41960763931274,0.0,12.8069496154785,1.28571426868439,29.2324562072754,5.154700756073,0.0,0.0,34.8510131835938,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,1.4578629732132,1.33333337306976,0.0,0.0,0.0,0.642857134342194,0.0,0.0,0.134521722793579,6.0,0.0,0.0,0.0,0.0,0.5,2.0,-0.0448405742645264,2.22222232818604,0.0,0.0,0.0,5.03999996185303,0.0,-0.0672608613967896,3.0,0.594177007675171,374.542022705078,0.413265317678452,0.0,0.0448405742645264,360.666381835938,0.0,0.0,4.0,356.131713867188,0.0,0.0,0.0,182.736328125,29.0,4.0,0.666666686534882,2.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,46.0,5.0,1.0,7.21517848968506,4.0,4.0,0.0320750139653683,0.0,1.0,0.0,0.0,0.0226804614067078,0.0,4.47134399414062,2.186856508255,0.0,11.0,2.94270539283752,0.200000002980232,11.0,1.911829829216,12.0,7.94131135940552,0.0,1.22380137443542,10.0,0.5,5.43185186386108,0.754431247711182,0.0,,7.0,135.0,3.99981784820557,0.396628767251968,0.219416096806526,2.94067072868347,0.202804580330849,0.0,,0.117851130664349,0.273001730442047,2.15882754325867,0.00121112167835236,9.09090900421143,,0.2559854388237,1.57320654392242,5.0,1.0,0.0,-0.000284783745883033,5.625,,0.0,0.78147441148758,619.0,1.0,-0.000266181479673833,3.78698229789734,0.789405584335327,567.954345703125,0.0,13.4157161712646,-4.99246998515446e-05,588.853271484375,0.450523793697357,0.0,10.0,651.755249023438,-4.46508829554659e-06,4.79707670211792,0.102062076330185,538.91259765625,182.0,,0.20412415266037,0.0,0.0721687823534012,363.178253173828,0.433012694120407,0.0,,0.61237245798111,1.0,0.649519026279449,0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,36.0,5.0,1.0,4.75661468505859,0.0,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0402003787457943,0.0,2.5509569644928,1.3731781244278,1.0,8.77446937561035,1.78648662567139,1.41421353816986,8.33209228515625,1.11545419692993,10.6641836166382,5.98312759399414,20.2299995422363,0.563420534133911,8.99627590179443,0.25,3.80453038215637,0.316696524620056,0.0,,2.33209204673767,54.0,3.23902487754822,0.0804007574915886,0.370301723480225,2.54033637046814,0.0124225998297334,0.0,,0.208887293934822,0.283422887325287,1.50166130065918,0.054429791867733,6.125,,0.246867805719376,1.02437734603882,4.0,0.333333343267441,0.0,-0.0200992170721292,2.51999998092651,,0.0,0.333333343267441,200.009994506836,1.0,-0.00167577096726745,1.48760330677032,0.53273618221283,353.765655517578,0.0372678004205227,3.96540641784668,-0.00554914213716984,375.984771728516,0.0833333358168602,,8.0,449.103363037109,0.00010923503577942,4.29827976226807,0.0833333358168602,320.611419677734,60.0,,0.471404522657394,0.0,0.16666667163372,70.842643737793,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,84.0,11.0,1.0,8.95986270904541,0.0,0.0,0.0561312772333622,0.25,0.0,0.0,0.0,0.0497698783874512,0.70710676908493,5.02337169647217,0.0,4.13085174560547,19.6833953857422,3.47915863990784,0.0,19.4945526123047,2.19545602798462,27.0993919372559,12.2507123947144,72.5500030517578,1.37183475494385,26.6532897949219,0.5,8.16470336914062,0.831392526626587,0.0,0.0,23.9253253936768,272.0,7.27638483047485,0.344313681125641,0.558330416679382,5.65861988067627,0.145296826958656,0.0,,0.342651605606079,0.63447767496109,4.65758228302002,0.325040847063065,13.4320983886719,,0.625299274921417,3.21585988998413,8.0,1.0,1.0,-0.166677996516228,6.25,,0.0,2.0134756565094,569.039978027344,0.0,0.0722829103469849,3.72889423370361,0.957295298576355,899.480651855469,0.0306620299816132,8.131911277771,-0.142746403813362,1013.64093017578,0.991127252578735,1.0,23.0,1318.89196777344,0.108116984367371,12.2879676818848,0.170103460550308,1218.22229003906,546.0,,1.10028660297394,1.0,0.24753525853157,934.036437988281,2.21582221984863,0.19245009124279,,3.52377390861511,4.0,4.234046459198,0
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,34.0,0.0,0.0,8.69213008880615,2.0,6.0,0.0,0.0,2.0,0.0,0.111111111938953,0.0,0.0,6.37831497192383,3.18138217926025,0.0,22.2555065155029,4.88864755630493,0.0,15.6791410446167,3.20679569244385,14.6791410446167,7.65685415267944,50.5999984741211,2.09077024459839,10.3395700454712,0.444444447755814,4.91421365737915,1.42038512229919,0.0,0.0,9.33957004547119,122.0,3.12132024765015,0.963342785835266,0.0,1.95710682868958,0.717830061912537,0.0,0.0,0.0,0.0,1.20710682868958,0.0532336235046387,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,0.0,-0.0292586721479893,9.0,0.0,0.0,0.426776707172394,639.02001953125,6.0,0.00104014680255204,9.14285755157471,0.646602988243103,673.006164550781,0.0,5.8963303565979,0.00268669822253287,631.079833984375,0.239276692271233,0.0,7.0,562.360290527344,-0.0143933882936835,0.0,0.0,487.37744140625,165.0,0.0,0.0,0.0,0.0,404.331207275391,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,34.0,0.0,1.0,5.38503074645996,0.0,2.0,0.0,0.200000002980232,1.0,0.0,0.5,0.0,0.81649661064148,2.61670446395874,0.894427180290222,1.0,11.3234071731567,1.6398561000824,2.82842707633972,9.32836818695068,0.672905206680298,11.1028366088867,7.27602100372314,46.5299987792969,0.261541068553925,10.434928894043,0.5,4.180739402771,0.128571107983589,0.0,0.0,5.66418409347534,74.0,3.36352944374084,0.0389592051506042,0.244929805397987,2.15109062194824,0.0,0.0,0.0,0.218443363904953,0.122160486876965,0.859432756900787,0.372097313404083,9.0,1.0,0.10179939866066,0.557677507400513,0.0,1.0,2.0,-0.21013705432415,4.83950614929199,1.0,0.0,0.235702261328697,252.029998779297,3.0,0.0149889225140214,4.5,0.846005201339722,299.128326416016,0.0294627826660872,1.0,0.0649631768465042,292.724914550781,0.0,0.0,8.0,309.056488037109,-0.103431798517704,1.3731781244278,0.0,248.277450561523,102.0,0.0,0.569035589694977,2.0,0.0,154.773468017578,1.20710682868958,0.235702261328697,1.0,0.617851138114929,0.0,0.638071179389954,1
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,314.0,26.0,6.0,29.471809387207,0.0,0.0,0.133306607604027,8.25507259368896,0.0,0.0,0.0,0.261664479970932,0.0,18.3541851043701,0.0,22.3068714141846,93.5135040283203,14.9883308410645,0.0,100.737205505371,10.0272760391235,126.62434387207,41.1202278137207,385.959991455078,6.92884492874146,136.310974121094,0.481481492519379,25.9287281036377,4.94587659835815,2.0,,149.746063232422,2568.0,27.8768310546875,3.09932851791382,4.51727199554443,20.5421104431152,2.0746283531189,0.0,,2.72568845748901,5.56634616851807,17.1729431152344,1.23233139514923,45.5253982543945,,6.85058641433716,14.6905727386475,12.0,0.928571403026581,0.0,-0.46342945098877,17.40234375,,0.129261121153831,10.4820117950439,4145.240234375,0.0,0.0164154507219791,10.3834991455078,0.928615927696228,4985.09033203125,0.50225442647934,14.0841579437256,-0.176460549235344,5991.9560546875,8.99185466766357,,104.0,9014.8896484375,-0.164927661418915,38.9521408081055,0.368499606847763,9727.431640625,16298.0,,8.41408634185791,6.0,0.840221405029297,9141.396484375,13.3479280471802,2.30637145042419,,19.8298664093018,12.0,29.8652935028076,0
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,36.0,6.0,0.0,5.85071229934692,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0705919787287712,0.0,3.09202289581299,0.0,0.333333343267441,51.6180801391602,2.46722674369812,0.0,13.8188610076904,1.39867055416107,21.6377220153809,5.98312759399414,26.0200004577637,0.72711306810379,18.6377220153809,0.400000005960464,3.78769373893738,0.600186705589294,0.0,,7.81886053085327,58.0,3.3650438785553,0.141183957457542,0.489075571298599,2.30453038215637,0.0,0.0,,0.423551887273788,0.385721743106842,1.4267463684082,0.0304300915449858,6.125,,0.500585794448853,1.30473780632019,4.0,0.666666686534882,0.0,-0.00926522258669138,2.51999998092651,,0.0,0.333333343267441,140.020004272461,0.0,-0.00133987504523247,1.79999995231628,0.585274994373322,476.743927001953,0.0,3.30192732810974,-0.000647097884211689,503.273559570312,0.0,1.0,7.0,590.605407714844,-0.013874351978302,5.65685415267944,0.0833333358168602,393.721466064453,62.0,,0.577350258827209,0.0,0.16666667163372,108.16357421875,0.81649661064148,0.0,,0.760079681873322,2.0,1.13807117938995,0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,22.0,0.0,0.0,5.69027423858643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.95194792747498,0.0,1.0,36.8510131835938,2.99647283554077,0.0,12.8069496154785,1.71428573131561,29.2324562072754,5.154700756073,0.0,0.0,34.8510131835938,0.333333343267441,2.64273452758789,0.0,0.0,0.0,0.0,24.0,2.48803377151489,0.0,1.94381725788116,1.33333337306976,0.0,2.0,0.0,0.857142865657806,0.0,0.0,0.20918470621109,6.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0697282329201698,2.22222232818604,0.0,0.0,0.0,19.0400009155273,2.0,-0.104592353105545,3.0,0.592591524124146,362.415679931641,0.551020383834839,0.0,0.0697282329201698,350.808044433594,0.0,0.0,4.0,342.378082275391,0.0,0.0,0.0,172.777877807617,29.0,4.0,0.666666686534882,0.0,0.0,0.0,1.33333337306976,0.333333343267441,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,46.0,5.0,1.0,6.75661468505859,0.0,0.0,0.0277777779847383,0.0,3.0,0.0,0.721124768257141,0.0402003787457943,0.0,3.43940114974976,3.88832259178162,0.333333343267441,10.3599882125854,2.72997641563416,2.21041893959045,10.498556137085,1.55036914348602,13.3323707580566,7.56047773361206,3.24000000953674,0.842905879020691,11.3323707580566,0.5,4.69837713241577,0.52953165769577,0.0,,6.16618537902832,88.0,4.26396894454956,0.315538257360458,0.685786485671997,3.00332260131836,0.0496903993189335,0.0,,0.464809060096741,0.540862739086151,1.95252978801727,0.0829566419124603,8.10000038146973,,0.493535995483398,1.44913530349731,4.0,1.0,0.0,-0.0558863766491413,3.40828394889832,,0.0,0.919957399368286,439.010009765625,1.0,0.00952425319701433,2.28571438789368,0.789568305015564,538.196472167969,0.0745356008410454,3.30192732810974,0.00554840033873916,578.507629394531,0.19245009124279,0.0,11.0,718.280822753906,0.0053316680714488,5.65685415267944,0.0833333358168602,578.649108886719,120.0,,0.788675129413605,0.0,0.131445854902267,291.777465820312,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,38.0,0.0,0.0,6.97463417053223,0.0,0.0,0.0,0.0,3.0,0.0,0.598408460617065,0.0,0.5,3.84184956550598,0.0,0.333333343267441,18.3966674804688,2.41096806526184,2.21041893959045,14.0557765960693,1.40790450572968,16.3291130065918,7.98312759399414,79.4800033569336,0.294998288154602,13.6323146820068,0.428571432828903,4.70190715789795,0.167138949036598,0.0,0.0,8.66633987426758,96.0,3.60419034957886,0.0954124182462692,0.444746911525726,2.54611206054688,0.025000000372529,0.0,0.0,0.314686119556427,0.195091232657433,0.977283895015717,0.279083609580994,10.0,1.0,0.135339453816414,0.721404492855072,0.0,0.75,1.0,-0.215917870402336,5.76000022888184,0.0,0.0,0.402368932962418,271.049987792969,1.0,0.0902719870209694,5.53086423873901,0.864321172237396,450.91650390625,0.0,0.0,0.0347242802381516,435.928314208984,0.0833333358168602,0.0,9.0,451.004272460938,-0.0830821320414543,0.0,0.0,377.007293701172,141.0,0.0,0.577350258827209,2.0,0.0,265.070159912109,0.98559856414795,0.0,1.0,0.643950521945953,0.0,0.638071179389954,0
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,58.0,4.0,2.0,5.92889308929443,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.0299263969063759,0.0,3.16269135475159,0.0,0.5,17.2806015014648,2.2410728931427,0.0,14.077446937561,1.35003697872162,23.5835800170898,9.19023418426514,17.0699996948242,0.788302361965179,19.1548938751221,0.5,5.53702354431152,0.478713005781174,1.0,,15.1548948287964,112.0,5.50382852554321,0.170264527201653,0.450940012931824,3.58490467071533,0.0660102441906929,0.0,,0.313698709011078,0.437986493110657,2.4483540058136,0.399866342544556,10.0833330154419,,0.421984702348709,1.93622601032257,4.0,1.0,1.0,-0.233165442943573,3.80622839927673,,0.0134987309575081,1.01307117938995,157.039993286133,1.0,0.0451923012733459,2.77777767181396,0.829923629760742,443.977172851562,0.0357142873108387,4.94145393371582,0.0262911561876535,497.384246826172,0.534517824649811,0.0,15.0,641.18896484375,0.0585079379379749,6.26120090484619,0.0833333358168602,540.891540527344,193.0,,1.71448707580566,0.0,0.100592233240604,327.374328613281,2.30946588516235,0.433012694120407,,2.58978915214539,2.0,3.20201301574707,0
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,36.0,6.0,0.0,4.89050817489624,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,0.043919637799263,0.0,2.61790370941162,0.0,1.0,16.4872226715088,1.85861170291901,0.0,10.2838296890259,1.17206525802612,14.5676584243774,5.98312759399414,20.2299995422363,0.587462186813354,15.49964427948,0.25,3.80453038215637,0.330576986074448,0.0,,4.28382921218872,54.0,3.23902487754822,0.087839275598526,0.409902840852737,2.54033637046814,0.0140859046950936,0.0,,0.228213146328926,0.312728554010391,1.50166130065918,0.0881220549345016,6.125,,0.273268550634384,1.02437734603882,4.0,0.333333343267441,0.0,-0.0187772326171398,2.51999998092651,,0.0,0.333333343267441,113.019996643066,0.0,-0.0415751188993454,1.48760330677032,0.455071121454239,384.353973388672,0.0422577112913132,3.96540641784668,0.0168833639472723,410.83740234375,0.0833333358168602,0.0,8.0,487.641052246094,-0.000592038268223405,4.29827976226807,0.0833333358168602,343.093627929688,60.0,,0.471404522657394,0.0,0.16666667163372,74.1790618896484,1.13807117938995,0.16666667163372,,1.04044008255005,2.0,1.13807117938995,0
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,34.0,2.0,0.0,6.81155490875244,6.0,6.0,0.0,0.0,0.0,0.0,0.111111111938953,0.0,0.0,4.13299322128296,4.25040102005005,0.0,10.0,2.56891417503357,0.0,9.0,1.56649661064148,8.0,7.65685415267944,0.0,0.930903673171997,7.0,0.444444447755814,4.91421365737915,0.53324830532074,2.0,0.0,6.0,122.0,3.12132024765015,0.288675129413605,0.0,1.95710682868958,0.143728733062744,0.0,0.0,0.0,0.0,1.20710682868958,0.0027289274148643,10.0,0.0,0.0,0.728553414344788,0.0,0.800000011920929,2.0,-0.000875590892974287,9.0,0.0,0.0,0.426776707172394,639.0,0.0,-0.000432746193837374,9.14285755157471,0.861717104911804,458.653198242188,0.0,11.2405834197998,-1.97048047994031e-05,429.878112792969,0.239276692271233,0.0,7.0,385.908111572266,0.000203709350898862,0.0,0.0,333.450714111328,165.0,0.0,0.0,0.0,0.0,278.591125488281,0.0,0.0,0.0,0.0,0.0,0.0,2
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,48.0,1.0,0.0,6.71383762359619,6.0,5.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0416666679084301,0.5,4.15737056732178,1.39613628387451,0.5,12.5489377975464,2.90102982521057,0.70710676908493,11.9962759017944,2.00168609619141,15.1028366088867,8.10444831848145,26.2999992370605,1.39536130428314,12.6604595184326,0.428571432828903,5.3256983757019,0.99775218963623,1.0,0.0,8.99627590179443,118.0,4.25315809249878,0.27250462770462,0.28739070892334,3.15737056732178,0.133764311671257,1.0,0.0,0.165963649749756,0.377112537622452,2.15854430198669,0.267305880784988,9.09090900421143,0.0,0.401226162910461,1.62123441696167,0.0,0.75,2.0,-0.174462333321571,4.79289960861206,1.0,0.0,0.713373184204102,515.02001953125,0.0,0.0612367428839207,3.26530623435974,0.749621748924255,502.193420410156,0.0,6.40992593765259,-0.0104256104677916,531.114685058594,0.402368932962418,0.0,11.0,617.490844726562,-0.0094142397865653,5.14491653442383,0.102062076330185,504.780609130859,168.0,0.0,0.492799282073975,1.0,0.0721687823534012,342.497833251953,0.86186808347702,0.0,1.0,1.07640624046326,0.0,1.26007962226868,1
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,96.0,10.0,2.0,11.5126485824585,0.0,0.0,0.0555555559694767,0.0,3.0,0.0,1.5,0.0526068583130836,0.200000002980232,6.32536029815674,4.59843301773071,1.74020218849182,20.5489387512207,5.56678056716919,2.39522385597229,20.9962768554688,2.95021891593933,29.6604595184326,13.8804693222046,26.2999992370605,1.81040227413177,27.9925518035889,0.454545468091965,8.98651313781738,1.09535574913025,1.0,0.0,22.6604595184326,339.0,8.62628173828125,0.592442750930786,1.575115442276,6.20692682266235,0.3103968501091,0.0,0.0,1.56564116477966,1.60090887546539,4.72275590896606,0.255403369665146,15.3900003433228,0.0,1.37719345092773,3.60732364654541,8.0,0.833333313465118,1.0,-0.105805061757565,6.63520431518555,1.0,0.25,2.41494607925415,1102.02001953125,3.0,-0.0223246999084949,4.5,0.892975091934204,1156.4736328125,0.25,10.4966163635254,0.0119964824989438,1308.97241210938,1.60863292217255,0.0,26.0,1755.94458007812,-0.0798672437667847,13.3479442596436,0.16666667163372,1590.72741699219,784.0,,2.12273550033569,0.0,0.218443363904953,1239.00732421875,3.11476063728333,0.433012694120407,1.0,3.9630823135376,4.0,4.35696125030518,0
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,28.0,0.0,0.0,5.43781709671021,2.0,3.0,0.0,0.0,2.0,0.0,0.16666667163372,0.0,0.5,2.90403032302856,2.24957680702209,0.0,9.54893779754639,1.6935967206955,0.894427180290222,7.99627590179443,0.80321615934372,8.77074527740479,6.40577745437622,26.2999992370605,0.360235095024109,5.66418409347534,0.5,3.77005553245544,0.173800349235535,0.0,0.0,4.66418409347534,65.0,2.88962864875793,0.101631566882133,0.0589255653321743,1.38502776622772,0.0,0.0,0.0,0.0833333358168602,0.0416666679084301,0.80258584022522,0.270854264497757,8.0,0.0,0.0294627826660872,0.433012694120407,0.0,1.0,1.0,-0.165358111262321,5.14285707473755,1.0,0.0,0.288675129413605,305.019989013672,3.0,0.0505840703845024,7.19999980926514,0.726760506629944,246.400985717773,0.0,2.38110160827637,-0.0157024636864662,227.785949707031,0.0,0.0,5.0,211.758987426758,-0.00452743517234921,1.04004192352295,0.0,157.102966308594,79.0,0.0,0.40824830532074,1.0,0.0,118.581977844238,0.288675129413605,0.0,1.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,42.0,6.0,0.0,5.26037120819092,0.0,0.0,0.0240562614053488,0.333333343267441,0.0,0.0,0.0,0.0487938113510609,0.0,2.75219416618347,0.0,1.65096366405487,18.2616920471191,2.06947207450867,0.0,11.6159210205078,1.17255759239197,17.2318420410156,6.85337114334106,40.4599990844727,0.662931144237518,16.006311416626,0.400000005960464,4.19837713241577,0.397983610630035,0.0,,9.54790687561035,67.0,3.87279200553894,0.118716478347778,0.40541335940361,2.86036610603333,0.00481125246733427,0.0,,0.318081676959991,0.383877635002136,1.81676292419434,0.148981004953384,7.11111116409302,,0.400603383779526,1.33160018920898,3.0,0.666666686534882,0.0,-0.0269017349928617,2.72222232818604,,0.0,0.504473328590393,124.029998779297,0.0,-0.0489269830286503,1.70414197444916,0.574537873268127,423.152557373047,0.0166666675359011,1.65096366405487,-0.0059116818010807,460.313079833984,0.0680413842201233,0.0,10.0,570.9326171875,-0.0170445144176483,5.85380077362061,0.0680413842201233,428.677185058594,84.0,,0.760079681873322,0.0,0.20412415266037,149.743728637695,1.47827804088593,0.16666667163372,,1.55802857875824,3.0,2.07593297958374,0
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,34.0,0.0,0.0,4.67120838165283,5.0,1.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0226804614067078,0.0,2.6724853515625,0.0,0.0,8.35998821258545,1.68972265720367,0.0,8.16618537902832,1.07852697372437,9.16618537902832,5.81999111175537,26.0200004577637,0.614093363285065,7.33237028121948,0.400000005960464,3.9318516254425,0.349584937095642,0.0,,3.33237051963806,60.0,2.91228413581848,0.090721845626831,0.20412415266037,2.30209517478943,0.0261891391128302,0.0,,0.117851130664349,0.196418553590775,1.59538793563843,0.0295683071017265,6.125,,0.136082768440247,1.10517168045044,5.0,0.666666686534882,0.0,-0.0122158136218786,3.11111116409302,,0.0,0.348461717367172,233.009994506836,1.0,-0.00217621214687824,1.79999995231628,0.80751895904541,371.371765136719,0.0,7.73231601715088,-0.000379743170924485,387.458221435547,0.144337564706802,1.0,7.0,435.116180419922,-1.22295241453685e-05,3.96540641784668,0.102062076330185,312.362762451172,64.0,,0.20412415266037,0.0,0.0721687823534012,112.549018859863,0.492799282073975,0.0,,0.594861328601837,1.0,0.492799282073975,0
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,32.0,0.0,0.0,6.17926454544067,1.0,0.0,0.0,0.0,4.0,0.0,1.88988161087036,0.0,0.0,3.23426651954651,0.0,2.38110160827637,8.77446937561035,2.9786262512207,6.60385465621948,7.33209180831909,1.36608517169952,9.66418361663818,6.73205089569092,20.2299995422363,0.769800364971161,9.32836818695068,0.5,3.55341792106628,0.0,0.0,0.0,4.0,43.0,3.34715056419373,0.0,1.02730774879456,2.10313367843628,0.0,3.0,0.0,0.752732992172241,1.11406552791595,0.769800364971161,0.0750840380787849,8.0,1.0,0.536715269088745,0.0,0.0,1.0,0.0,-0.0243248660117388,3.11111116409302,0.0,0.0,0.0,473.010009765625,4.0,-0.011153245344758,2.8125,0.96011608839035,355.050231933594,0.172132596373558,0.0,-0.00209324085153639,355.142730712891,0.0,0.0,8.0,403.723968505859,2.9333579732338e-05,0.0,0.0,307.47705078125,65.0,0.0,0.859116733074188,0.0,0.0,137.986129760742,1.82136726379395,0.38490018248558,0.0,1.53960072994232,0.0,0.962250471115112,0
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,16.0,0.0,0.0,3.43915748596191,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.72718024253845,0.5,0.0,5.71997594833374,1.21298611164093,1.0,4.33237028121948,0.371785014867783,4.4985556602478,4.28445720672607,52.0400009155273,0.0,2.52617335319519,0.333333343267441,2.27005553245544,0.0,0.0,0.0,0.0,19.0,1.80209517478943,0.0,0.136082768440247,0.81649661064148,0.0,1.0,0.0,0.235702261328697,0.0,0.0,0.0633089244365692,5.0,0.0,0.0,0.0,0.0,0.5,0.0,-0.0145403733476996,2.25,0.0,0.0,0.0,176.020004272461,2.0,-0.031295120716095,4.0,0.782808423042297,159.586837768555,0.0,0.0,0.01418103184551,140.715438842773,0.0,2.0,2.0,122.448280334473,0.0,1.0,0.0,49.0043754577637,18.0,0.0,0.40824830532074,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,62.0,0.0,0.0,8.55698871612549,1.0,3.0,0.0176776703447104,0.25,2.0,0.5,0.16666667163372,0.0610843934118748,0.0,4.66882371902466,2.21041893959045,1.5,21.3966674804688,3.10049414634705,1.68686532974243,16.3310813903809,2.43959522247314,25.0227737426758,10.0080718994141,72.7099990844727,1.7643529176712,30.3364334106445,0.5,6.11259078979492,0.712603032588959,0.0,0.0,30.0001106262207,119.0,5.19359254837036,0.408052653074265,1.11489295959473,4.4988751411438,0.126180171966553,0.0,2.0,0.40968781709671,1.69744086265564,3.83826065063477,0.38701993227005,11.0769233703613,0.0,1.60666680335999,1.82857739925385,0.0,1.0,2.0,-0.213902652263641,4.48148155212402,2.0,0.0,1.32906639575958,469.049987792969,4.0,0.154560446739197,2.08333325386047,0.649264693260193,871.670166015625,0.132246091961861,0.908560276031494,-0.3128522336483,989.142395019531,0.335167527198792,0.0,21.0,1338.80822753906,0.224781602621078,4.30176639556885,0.0453609228134155,1355.60241699219,228.0,0.0,0.936020135879517,3.0,0.200232788920403,862.436950683594,2.53813362121582,0.349584937095642,0.0,4.45027303695679,0.0,5.09907817840576,0
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,46.0,5.0,1.0,6.48543643951416,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,3.39630460739136,0.0,1.65096366405487,26.1999759674072,2.62732195854187,0.0,14.2355670928955,1.65188837051392,21.1390419006348,7.56047773361206,17.0699996948242,1.0501184463501,22.4228706359863,0.5,4.73638200759888,0.530914962291718,1.0,0.0,22.2123985290527,84.0,4.06383609771729,0.253178983926773,0.699150860309601,3.13352584838867,0.02708875015378,0.0,0.0,0.435978978872299,0.799457132816315,2.33458280563354,0.191833645105362,8.10000038146973,,0.784205734729767,1.39430165290833,3.0,1.0,1.0,-0.0621572472155094,3.40828394889832,,0.0,0.830066502094269,106.029998779297,0.0,0.00090843508951366,1.99111115932465,0.697455644607544,580.630432128906,0.0545544736087322,2.7494592666626,-0.0639977529644966,639.647766113281,0.144337564706802,0.0,12.0,801.439819335938,0.0489208772778511,7.30836629867554,0.0680413842201233,652.943542480469,116.0,,0.6910440325737,0.0,0.184195280075073,296.342407226562,1.40924251079559,0.117851130664349,,1.94750583171844,3.0,2.06838130950928,0
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,42.0,2.0,1.0,5.8251485824585,2.0,3.0,0.0248451996594667,0.0,0.0,0.0,0.0,0.0175682101398706,0.0,3.43019580841064,0.0,0.0,11.1344566345215,2.18843364715576,0.0,10.6644620895386,1.34635782241821,11.6644620895386,7.23420429229736,33.1199989318848,0.829188704490662,9.66446208953857,0.428571432828903,4.93185186386108,0.491165786981583,0.0,1.0,6.49827718734741,107.0,3.64626431465149,0.185307294130325,0.20407934486866,2.69067072868347,0.082273855805397,0.0,0.0,0.117851130664349,0.244447663426399,1.96861410140991,0.163015842437744,8.10000038146973,1.0,0.206292510032654,1.51341998577118,4.0,0.75,2.0,-0.0769496932625771,4.76033067703247,0.0,0.0,0.637136876583099,351.019989013672,1.0,0.00411953218281269,3.11111116409302,0.736781418323517,446.057952880859,0.0,8.45335292816162,-0.00846162531524897,467.789184570312,0.348461717367172,0.0,9.0,524.231994628906,0.0116305164992809,4.19535875320435,0.102062076330185,417.516571044922,133.0,0.0,0.20412415266037,0.0,0.0721687823534012,250.609970092773,0.433012694120407,0.0,0.0,0.61237245798111,1.0,0.679412364959717,0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,6.0,0.0,0.0,2.97489356994629,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,18.4255065917969,0.909137308597565,0.0,5.90347480773926,0.0,8.71275329589844,2.70710682868958,0.0,0.0,0.0,0.5,1.41421353816986,0.0,0.0,0.0,0.0,6.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,3.0,0.0,0.0,0.0,0.0,1.0,0.0,-0.0697282329201698,2.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0174320582300425,0.0,0.617235898971558,91.8749542236328,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,26.0,0.0,0.0,7.27791690826416,0.0,4.0,0.0,0.0,2.0,0.0,0.142857149243355,0.0,0.0,5.37831497192383,2.74635624885559,0.0,20.2555065155029,4.18154048919678,0.0,13.6791410446167,2.84077024459839,12.6791410446167,6.24264049530029,50.5999984741211,1.92668557167053,11.1277532577515,0.428571432828903,3.91421365737915,1.43566012382507,0.0,0.0,7.33957052230835,74.0,2.41421365737915,0.75,0.0,1.45710682868958,0.375,0.0,0.0,0.0,0.0,0.853553414344788,0.0553488358855247,8.0,0.0,0.0,0.478553384542465,0.0,0.75,0.0,-0.0290999952703714,7.0,0.0,0.0,0.25,385.019989013672,6.0,-0.0148008465766907,7.19999980926514,0.670312464237213,556.8154296875,0.0,2.52506470680237,0.029118612408638,513.476379394531,0.125,0.0,5.0,440.308624267578,-0.014318723231554,0.0,0.0,358.424713134766,84.0,0.0,0.0,0.0,0.0,264.519897460938,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,28.0,0.0,0.0,5.72285413742065,0.0,4.0,0.0,0.0,2.0,0.0,0.25,0.0,0.0,3.17912459373474,3.26598644256592,0.0,9.13445663452148,1.7504894733429,0.0,7.83064794540405,1.31065499782562,7.83064794540405,6.40577745437622,23.4699993133545,0.68125593662262,7.55346584320068,0.400000005960464,3.84606528282166,0.141421362757683,0.0,0.0,5.66418409347534,54.0,2.4711971282959,0.0,0.428031176328659,1.85162401199341,0.0,0.0,1.0,0.15811388194561,0.431720674037933,1.10517168045044,0.183996796607971,8.0,1.0,0.100000001490116,0.40824830532074,0.0,0.666666686534882,0.0,-0.0877182856202126,5.14285707473755,0.0,0.0,0.0,428.019989013672,6.0,-0.0672216787934303,3.67346930503845,0.636484026908875,318.789672851562,0.0,2.94168281555176,0.094958208501339,307.36474609375,0.0,0.0,7.0,307.840240478516,-0.0236931145191193,0.0,0.0,264.061218261719,72.0,0.0,0.20412415266037,0.0,0.0,148.105316162109,0.55258584022522,0.0,0.0,0.637136876583099,0.0,0.288675129413605,0
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,46.0,6.0,0.0,4.95107555389404,0.0,0.0,0.0277777779847383,0.5,0.0,0.0,0.0,0.0229216124862432,0.0,2.59910464286804,0.0,0.333333343267441,13.4109706878662,1.73352658748627,0.0,11.8549022674561,1.03744471073151,15.9345941543579,7.56047773361206,34.1399993896484,0.562807023525238,13.8243083953857,0.5,4.69837713241577,0.335099339485168,0.0,,8.07633781433105,88.0,4.26396894454956,0.103981830179691,0.262696802616119,3.00332260131836,0.0202860198915005,0.0,,0.174797475337982,0.220364063978195,1.95252978801727,0.12105143815279,8.10000038146973,,0.186119854450226,1.44913530349731,4.0,1.0,0.0,-0.0167280063033104,3.40828394889832,,0.0,0.919957399368286,106.040000915527,0.0,-0.0118653699755669,2.28571438789368,0.616139352321625,338.637329101562,0.0124225998297334,3.30192732810974,0.000860255968291312,371.591827392578,0.19245009124279,0.0,11.0,456.209167480469,-0.0374210327863693,5.65685415267944,0.0833333358168602,352.305053710938,120.0,,0.788675129413605,0.0,0.131445854902267,153.523284912109,1.44868838787079,0.16666667163372,,1.40419375896454,2.0,1.49826681613922,0
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,94.0,0.0,0.0,10.4495258331299,1.0,7.0,0.0500000007450581,0.814325273036957,0.0,0.25,0.0,0.0781284347176552,0.0,6.06146907806396,0.0,1.19055080413818,23.5378284454346,4.61840295791626,0.0,22.9902210235596,2.9039888381958,32.2040863037109,13.8280630111694,17.0699996948242,2.15783953666687,28.5945777893066,0.5,9.02487754821777,1.25642240047455,0.0,0.0,25.8980331420898,328.0,8.4978551864624,0.727217972278595,0.796075522899628,5.77702951431274,0.359160959720612,0.0,2.0,0.586748540401459,1.12242066860199,5.39387178421021,0.753251075744629,15.3900003433228,2.0,1.01459801197052,3.32986688613892,0.0,1.0,4.0,-0.441086739301682,7.13580226898193,2.0,0.0,2.39103484153748,954.080017089844,6.0,-0.143017560243607,5.11999988555908,0.789045810699463,983.791687011719,0.0,7.38071346282959,0.321773022413254,1103.51428222656,1.06531405448914,0.0,24.0,1424.59582519531,0.0094056436792016,7.64750289916992,0.136082768440247,1278.39721679688,808.0,0.0,1.56294882297516,4.0,0.368390560150146,1029.44421386719,2.09341287612915,0.0,0.0,3.94405841827393,0.0,4.2277512550354,0
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,90.0,10.0,2.0,12.3090763092041,0.0,0.0,0.0555555559694767,0.0,0.0,0.0,0.0,0.095069095492363,0.0,6.99661874771118,0.0,5.31369256973267,48.8510131835938,5.95188140869141,0.0,26.8069496154785,3.71812534332275,45.4231796264648,13.1209554672241,0.0,2.65753102302551,41.613899230957,0.5,8.5753870010376,1.81439125537872,0.0,,43.5173721313477,277.0,7.86127090454102,0.97217833995819,1.6759979724884,5.97948932647705,0.754593133926392,2.0,,1.08231937885284,2.2754955291748,4.81508874893188,0.148104220628738,14.4099721908569,,2.61753058433533,3.88704609870911,8.0,1.0,0.0,-0.0611044876277447,6.43787002563477,,0.0,2.23566174507141,535.039978027344,1.0,-0.0235431902110577,3.75,0.650813460350037,1453.10961914062,0.162698417901993,8.69190216064453,0.010689465329051,1664.759765625,1.73965048789978,0.0,26.0,2228.96215820312,0.0376931950449944,17.8274536132812,0.16666667163372,2238.13403320312,603.0,,1.35512804985046,0.0,0.262891709804535,1931.59460449219,2.59419345855713,0.222222223877907,,4.01762342453003,4.0,5.39508724212646,0
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,52.0,1.0,0.0,9.97931575775146,10.0,10.0,0.0,0.0,2.0,0.0,0.0833333358168602,0.0,0.0,6.26478433609009,3.91727495193481,0.0,14.7744693756104,4.280442237854,0.603022694587708,13.3320922851562,2.63239216804504,13.6641836166382,10.6484184265137,17.0699996948242,1.68460559844971,11.3320922851562,0.5,6.77005577087402,1.06619608402252,0.0,0.0,10.3320922851562,239.0,5.01094913482666,0.665526151657104,0.102062076330185,2.88502788543701,0.408098042011261,0.0,0.0,0.144337564706802,0.0721687823534012,1.86324608325958,0.121041655540466,14.0,0.0,0.0510310381650925,1.19251394271851,0.0,1.0,0.0,-0.0234891343861818,11.0769233703613,1.0,0.0,0.754846334457397,1339.01000976562,2.0,-0.0351925380527973,13.0909090042114,0.892023622989655,645.704162597656,0.0,15.159595489502,-0.00172985868994147,625.938781738281,0.471256941556931,0.0,11.0,607.423950195312,-0.000106062878330704,2.20812511444092,0.0,534.887145996094,444.0,0.0,0.40824830532074,1.0,0.0,480.387420654297,0.288675129413605,0.0,0.0,0.20412415266037,0.0,0.144337564706802,0
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,18.0,0.0,0.0,4.8284273147583,4.0,4.0,0.0,0.0,2.0,0.0,0.200000002980232,0.0,0.0,2.91421365737915,3.61440801620483,0.0,6.0,1.70710682868958,0.0,5.0,0.95710676908493,4.0,4.8284273147583,0.0,0.5,3.0,0.400000005960464,2.91421365737915,0.25,0.0,0.0,2.0,38.0,1.70710682868958,0.0,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.0,0.5,0.0,6.0,0.0,0.0,0.25,0.0,0.666666686534882,0.0,0.0,5.0,0.0,0.0,0.0,331.0,2.0,0.0,5.33333349227905,0.730972766876221,218.281509399414,0.0,3.96540641784668,0.0,191.182907104492,0.0,0.0,3.0,151.069259643555,0.0,0.0,0.0,106.416702270508,35.0,0.0,0.0,0.0,0.0,62.8760070800781,0.0,0.0,0.0,0.0,0.0,0.0,0
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,52.0,5.0,1.0,8.34497451782227,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0684433579444885,0.0,4.47589302062988,0.0,4.24264049530029,41.8510131835938,3.84669518470764,0.0,18.8069496154785,2.3135392665863,34.4231796264648,8.43072128295898,0.0,2.02843022346497,34.5173721313477,0.400000005960464,5.1258978843689,0.621711075305939,0.0,,62.2741928100586,83.0,4.70683860778809,0.324733823537827,1.32344186306,3.40286374092102,0.0944911167025566,1.0,,0.770649373531342,2.47606730461121,3.02167391777039,0.148241385817528,9.09090900421143,,2.02338099479675,1.35738360881805,3.0,0.666666686534882,0.0,-0.061004500836134,3.59999990463257,,0.0,0.740749597549438,115.040000915527,1.0,0.0393156111240387,1.9753086566925,0.613915979862213,845.779113769531,0.187279552221298,2.38110160827637,-0.122636020183563,945.657958984375,0.235702261328697,0.0,15.0,1222.47326660156,0.0709536969661713,5.3686580657959,0.0680413842201233,1119.44384765625,144.0,,0.915848970413208,0.0,0.175366476178169,671.68310546875,1.86414384841919,0.268245965242386,,3.48024153709412,3.0,3.38205671310425,0
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,58.0,0.0,0.0,9.33009624481201,0.0,0.0,0.0,0.16666667163372,4.0,0.0,1.13008189201355,0.0,0.70710676908493,4.91400766372681,0.0,1.31037068367004,23.5311241149902,3.19255828857422,3.5361020565033,18.8864231109619,1.8198299407959,23.3808555603027,11.13782787323,99.7900009155273,0.94701474905014,27.8798160552979,0.5,6.52327442169189,0.480935782194138,0.0,0.0,22.164493560791,161.0,5.36223173141479,0.123080663383007,0.739745199680328,4.04669427871704,0.0519884414970875,0.0,1.0,0.447005808353424,0.80246776342392,2.08585000038147,0.500825941562653,14.0,1.0,0.786946952342987,1.21754932403564,0.0,1.0,2.0,-0.35731640458107,7.3125,1.0,0.0,0.722775995731354,494.070007324219,0.0,0.0755857601761818,5.48096895217896,0.784280478954315,718.696838378906,0.0706435441970825,0.0,0.117517948150635,746.991577148438,0.380336970090866,0.0,17.0,879.05810546875,-0.0335905402898788,0.0,0.0,869.51220703125,337.0,0.0,0.981125235557556,3.0,0.0,706.517272949219,2.22305798530579,0.288675129413605,1.0,2.19790649414062,0.0,2.36686515808105,0
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,74.0,8.0,2.0,9.43822479248047,0.0,0.0,0.0526229776442051,0.0,0.0,0.0,0.0,0.0808659642934799,0.0,5.26788663864136,0.0,2.70160007476807,59.3925476074219,3.99339318275452,0.0,22.317138671875,2.5588014125824,33.3019065856934,10.6733617782593,17.0699996948242,1.52933609485626,32.9660911560059,0.444444447755814,7.2708568572998,1.09436845779419,0.0,1.0,22.3686027526855,217.0,6.27715873718262,0.539863049983978,0.828795671463013,5.1974835395813,0.248016104102135,0.0,0.0,0.545024514198303,0.838208794593811,3.85649681091309,0.220968261361122,11.484375,,0.957011818885803,3.06295156478882,8.0,0.800000011920929,2.0,-0.0819059908390045,5.36507940292358,,0.0,1.70388090610504,366.029998779297,0.0,-0.0102900052443147,2.98224854469299,0.764611124992371,963.81689453125,0.0340206921100616,8.60926532745361,-0.0587615855038166,1082.68444824219,0.989195704460144,0.0,20.0,1391.97839355469,0.0786978155374527,12.6136083602905,0.185395404696465,1265.71984863281,378.0,,0.814458549022675,1.0,0.190371423959732,917.398864746094,1.94976723194122,0.19245009124279,,2.63499188423157,3.0,3.47251176834106,0
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,66.0,1.0,0.0,7.6069188117981,3.0,3.0,0.600748062133789,0.0,3.0,0.0,1.14471423625946,1.23013472557068,0.0,4.51640272140503,3.13824582099915,0.5,11.7744693756104,4.91669368743896,2.44948983192444,12.3320922851562,4.48276376724243,21.6641845703125,8.27602100372314,17.0699996948242,2.90146565437317,20.3283672332764,0.5,4.98299884796143,1.75514721870422,0.0,0.0,3.99627590179443,73.0,5.51150321960449,0.926817417144775,4.49470043182373,5.23045110702515,0.275253593921661,1.0,0.0,1.61079835891724,5.87306785583496,3.60421967506409,0.118140250444412,7.63888883590698,0.0,6.15604639053345,2.29124045372009,0.0,1.0,0.0,-0.0253007356077433,1.83673465251923,1.0,0.232725918292999,1.21065533161163,674.010009765625,3.0,-0.0258152820169926,0.665972948074341,0.600308060646057,759.186584472656,1.24199485778809,1.65096366405487,-0.00740462262183428,940.187744140625,0.436886727809906,0.0,19.0,1532.88305664062,-0.000549483462236822,3.96540641784668,0.687165200710297,1069.21020507812,123.0,0.0,1.80311250686646,1.0,1.57670629024506,112.637977600098,5.36296319961548,1.51906180381775,0.0,7.61985778808594,0.0,8.86732292175293,0
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,30.0,6.0,0.0,3.96410155296326,0.0,0.0,0.0320750139653683,0.0,0.0,0.0,0.0,0.0185185186564922,0.0,2.19935870170593,0.0,0.0,7.35998821258545,1.41068363189697,0.0,7.16618537902832,0.799572467803955,8.33237075805664,5.11288404464722,26.0200004577637,0.453038930892944,5.33237028121948,0.25,3.3938467502594,0.256600111722946,0.0,,1.16618525981903,45.0,2.74318218231201,0.0370370373129845,0.111111111938953,1.89384686946869,0.0,0.0,,0.096225045621395,0.096225045621395,1.30671286582947,0.0153829231858253,5.14285707473755,,0.0740740746259689,0.901047587394714,5.0,0.333333343267441,0.0,-0.00502963690087199,2.34375,,0.0,0.20412415266037,154.009994506836,0.0,-0.00247410940937698,1.5,0.48710572719574,300.981719970703,0.0,6.08364343643188,-0.000180991701199673,311.011962890625,0.0,1.0,5.0,344.347229003906,-6.7234004745842e-06,3.04182171821594,0.102062076330185,205.845489501953,42.0,,0.288675129413605,0.0,0.102062076330185,34.5240516662598,0.40824830532074,0.0,,0.433012694120407,1.0,0.40824830532074,0