diff options
Diffstat (limited to 'cv/data/csv/FHM_topological.csv')
| -rw-r--r-- | cv/data/csv/FHM_topological.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv index 4f653e7..6160810 100644 --- a/cv/data/csv/FHM_topological.csv +++ b/cv/data/csv/FHM_topological.csv @@ -1,536 +1,536 @@ -SMILES,WPOL,SP-7,ATSp5,SCH-7,SPC-5,khs.sCl,khs.sCH3,SPC-6,SC-3,khs.ssO,khs.ssCH2,SC-5,Zagreb,VPC-4,PetitjeanNumber,VPC-5,C3SP2,ECCEN,fragC,VCH-6,VPC-6,MDEO-11,geomShape,VCH-7,MDEN-33,MDEC-11,khs.dsCH,MDEO-12,VP-0,ATSm1,MDEC-33,khs.sssN,VP-1,khs.aaCH,ATSm2,MDEC-12,C1SP2,VP-2,ATSm3,C1SP3,MDEC-13,VP-3,ATSm4,SP-0,VP-4,khs.sNH2,khs.aaN,ATSm5,VP-5,khs.sssCH,SP-1,ATSc1,C2SP1,topoShape,ATSc2,SP-2,Kier1,VP-6,C2SP2,khs.dssC,khs.dCH2,khs.sOH,ATSc3,Kier2,SP-3,ATSp1,ATSc4,Kier3,VP-7,C2SP3,ATSp2,VC-3,khs.aasC,ATSc5,SP-4,khs.dO,VC-4,ATSp3,MDEC-22,SP-5,TopoPSA,ATSp4,VC-5,SPC-4,SP-6,WPATH,MDEC-23,SCH-6 -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,19.0,0.54997193813324,890.813903808594,0.146608799695969,3.77983808517456,,4.0,4.35032272338867,1.13128232955933,,0.0,0.429300367832184,62.0,1.39779186248779,0.5,1.62147402763367,2.0,119.0,868.010009765625,0.0240562614053488,1.6768753528595,0.0,0.574114501476288,0.0416666679084301,0.0,1.44224953651428,0.0,0.0,8.96410179138184,13.3599882125854,5.67623996734619,0.0,4.91944360733032,3.0,13.1661853790283,3.06523776054382,0.0,4.15954303741455,18.3323707580566,4.0,7.67703914642334,2.4175922870636,19.6647415161133,10.0080718994141,1.60858237743378,1.0,0.0,16.8309268951416,0.859116733074188,2.0,6.03658103942871,0.015455124899745,0.0,1.0,-0.00742755923420191,5.60576343536377,11.0769233703613,0.473373651504517,4.0,0.0,0,,0.00429212581366301,4.48148155212402,4.13821697235107,847.81689453125,-0.00341051910072565,2.47933888435364,0.191298648715019,0.0,948.015991210938,0.816185712814331,3.0,-0.00165036402177066,3.31346035003662,,0.0,1260.35021972656,2.38110160827637,1.93341875076294,26.0200004577637,1231.07763671875,0.214779183268547,2.51677393913269,1.08348917961121,234.0,6.5518536567688,0.0680413842201233 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,12.0,0.70412415266037,303.666290283203,0.235702261328697,1.5,0.0,0.0,1.88561809062958,0.333333343267441,0.0,0.0,0.0833333358168602,50.0,0.38490018248558,0.400000005960464,0.5,2.0,90.0,271.0,0.0555555559694767,0.513200223445892,0.0,0.846294403076172,0.0641500279307365,0.0,0.0,0.0,0.0,5.61880207061768,10.0,1.0,0.0,3.40470051765442,8.0,11.0,0.0,0.0,2.34715056419373,14.0,0.0,0.0,1.65868926048279,12.0,6.81155490875244,1.13290584087372,0.0,0.0,6.0,0.756600141525269,0.0,4.96632671356201,0.0,0.0,0.666666686534882,0.0,4.08907318115234,6.69421482086182,0.303561210632324,8.0,0.0,0,0.0,0.0,2.93877553939819,3.46632647514343,575.871765136719,0.0,1.38271605968475,0.153877794742584,0.0,650.17529296875,0.16666667163372,0.0,0.0,2.85758924484253,0.0,0.0,835.183166503906,11.6786317825317,2.31649661064148,0.0,681.418579101562,0.0277777779847383,0.942809045314789,1.14011943340302,109.0,8.59655952453613,0.16666667163372 -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,35.0,1.85684418678284,2800.99780273438,0.25,8.12655830383301,,0.0,11.0436019897461,2.65470051765442,,0.0,1.51036298274994,106.0,3.2610764503479,0.5,4.27517080307007,2.0,301.0,520.059997558594,0.0555555559694767,5.03488159179688,0.0,0.652080416679382,0.0907718539237976,0.0,0.0,0.0,0.0,13.7354831695557,59.3382377624512,1.53261888027191,0.0,7.45107460021973,8.0,31.0907783508301,0.0,0.0,7.37605953216553,69.7966995239258,1.0,0.0,4.25868463516235,64.6417007446289,14.9662551879883,2.78280520439148,0.0,0.0,60.6526908874512,1.83735752105713,0.0,9.24803733825684,0.276212781667709,0.0,1.0,-0.0928479954600334,9.4462833404541,16.3718814849854,1.0295535326004,10.0,0.0,0,1.0,-0.105688974261284,6.01171875,7.34388542175293,1788.92126464844,0.0800458118319511,3.27662110328674,0.785712778568268,0.0,2118.89111328125,2.46805334091187,4.0,0.043412908911705,5.27759647369385,,0.392416596412659,3077.27563476562,8.69190216064453,4.07032012939453,20.2299995422363,3252.53540039062,0.788515388965607,5.67183017730713,2.62091851234436,744.0,12.3619976043701,0.16666667163372 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,6.0,0.176776692271233,252.537536621094,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,30.0,0.0,0.5,0.0,0.0,96.0,553.010009765625,0.0,0.0,0.0,0.747771799564362,0.0,0.0,0.0,0.0,0.0,7.91370868682861,52.2580909729004,0.0,0.0,5.09583711624146,0.0,13.6526756286621,2.07099652290344,0.0,3.24974751472473,12.6526756286621,2.0,0.0,2.04791855812073,11.6526756286621,6.94974756240845,1.27132034301758,0.0,0.0,10.6526756286621,0.773959219455719,0.0,4.41421365737915,0.0292395427823067,0.0,1.0,-0.011964843608439,2.76776695251465,9.0,0.458883464336395,0.0,0.0,0,0.0,-0.0024591232649982,8.0,1.70710682868958,458.41357421875,-0.000189749858691357,8.0,0.261979609727859,6.0,421.990631103516,0.0,0.0,-5.97926509726676e-06,1.03033006191254,0.0,0.0,366.785461425781,9.33325862884521,0.603553414344788,0.0,310.006652832031,0.0,0.0,0.338388353586197,120.0,0.0,0.0 -InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,16.0,0.349179059267044,384.719879150391,0.155437618494034,2.6833279132843,,0.0,3.34901905059814,0.924757897853851,,0.0,0.20412415266037,56.0,0.446027129888535,0.5,0.499379187822342,1.0,108.0,157.050003051758,0.0240562614053488,0.447219699621201,1.31556057929993,0.593384027481079,0.0354054644703865,0.0,0.0,1.0,0.0,5.92857313156128,15.4578638076782,1.65096366405487,,3.07477331161499,3.0,13.9373016357422,0.0,1.0,2.118079662323,18.7672996520996,0.0,0.0,1.33477747440338,19.1552925109863,9.13782787322998,0.802576720714569,0.0,,17.0405712127686,0.437486439943314,0.0,5.64706563949585,0.254011958837509,0.0,1.0,-0.0572173036634922,4.99442386627197,10.0833330154419,0.160906478762627,5.0,0.0,0,,0.0199058409780264,4.296875,3.68409848213196,481.136322021484,-0.0163180157542229,2.49307489395142,0.0395117923617363,0.0,542.975708007812,0.259686440229416,3.0,-0.195209011435509,2.86921977996826,,0.0,703.291687011719,2.62074136734009,2.07458186149597,71.4400024414062,630.570190429688,0.0322748608887196,1.83675169944763,1.12707018852234,191.0,7.48569059371948,0.0680413842201233 -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%29,31.0,1.17533838748932,1560.09875488281,0.25716707110405,7.24003458023071,,1.0,8.61607551574707,1.29103946685791,,1.0,0.635379731655121,88.0,1.46950852870941,0.5,2.1247763633728,1.0,210.0,628.049987792969,0.0445750132203102,1.86323297023773,0.75,0.65050858259201,0.0474097840487957,0.0,0.0,0.0,0.0,9.29096126556396,20.0433826446533,2.67269611358643,,5.26710891723633,5.0,19.6610164642334,1.63976919651031,2.0,3.77830338478088,29.570405960083,1.0,1.17348229885101,2.96345019340515,35.3180313110352,12.4662551879883,1.9982715845108,0.0,,35.7520942687988,1.08343553543091,0.0,8.10822582244873,0.415953427553177,0.0,1.0,-0.294875830411911,7.17953109741211,13.4320983886719,0.519090533256531,5.0,3.0,0,,0.26962611079216,5.32544374465942,6.324462890625,1080.85302734375,-0.326041221618652,2.29072308540344,0.242734625935555,1.0,1282.33203125,0.551823198795319,1.0,0.146636709570885,5.65824890136719,,0.0441941730678082,1854.34838867188,6.94562911987305,3.53914260864258,82.25,2014.71813964844,0.175469577312469,3.75820827484131,2.31121063232422,458.0,7.5181999206543,0.150174587965012 -InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,11.0,0.27335324883461,300.1474609375,0.142258897423744,1.35947573184967,,0.0,1.58925569057465,0.402368932962418,,1.0,0.117851130664349,44.0,0.342599391937256,0.5,0.38172909617424,1.0,90.0,310.010009765625,0.0277777779847383,0.344208955764771,0.0,0.753799796104431,0.0320644564926624,0.0,0.0,1.0,0.0,5.74817848205566,10.7744693756104,1.0,,3.22100710868835,4.0,10.3320922851562,1.84057867527008,1.0,2.12151169776917,12.6641836166382,0.0,0.577350258827209,1.35586738586426,11.9962759017944,7.39734125137329,0.838941693305969,0.0,,7.66418409347534,0.481691300868988,0.0,4.8425350189209,0.0568943209946156,0.0,1.0,-0.0203997883945704,3.81049561500549,8.10000038146973,0.1582852602005,6.0,0.0,1,,-4.73992258775979e-05,4.0,2.94858479499817,500.467834472656,-0.0117712048813701,2.28571438789368,0.0613909624516964,1.0,534.588684082031,0.166611790657043,2.0,0.00307098194025457,2.19270539283752,,0.0,637.192199707031,6.63197565078735,1.5618349313736,20.2299995422363,541.065551757812,0.0263523142784834,1.02022004127502,0.601007580757141,121.0,6.4474196434021,0.0833333358168602 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,15.0,0.484883576631546,434.857788085938,0.164266422390938,1.89699304103851,,1.0,2.52574181556702,0.606493055820465,,1.0,0.117851130664349,54.0,0.375342160463333,0.428571432828903,0.423247992992401,1.0,126.0,352.029998779297,0.0240562614053488,0.444397449493408,0.16666667163372,0.797283291816711,0.0344681032001972,0.0,0.0,1.0,0.516397774219513,6.78021812438965,14.3234071731567,1.65096366405487,,3.68592405319214,3.0,13.3283681869507,1.34123075008392,1.0,2.27802586555481,16.9925518035889,2.0,0.766309440135956,1.41978800296783,17.7670211791992,8.97469139099121,0.875136196613312,0.0,,12.9925518035889,0.547721326351166,0.0,5.77438688278198,0.343913793563843,0.0,0.75,-0.139459997415543,4.61336469650269,10.0833330154419,0.222697079181671,5.0,0.0,0,,-0.0706979557871819,4.88888883590698,3.70789361000061,538.579895019531,0.0953141078352928,2.77777767181396,0.0763129368424416,0.0,590.96435546875,0.219700336456299,3.0,-0.104221865534782,2.6565580368042,,0.0,740.329162597656,3.68599390983582,2.108154296875,46.5299987792969,674.451782226562,0.0152145158499479,1.46490681171417,1.16717576980591,202.0,7.9441785812378,0.0680413842201233 -InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,5.0,0.0,30.8566970825195,0.102062076330185,0.433012694120407,0.0,0.0,0.40824830532074,0.288675129413605,0.0,5.0,0.0,30.0,0.182574182748795,0.25,0.193649172782898,0.0,45.0,319.010009765625,0.102062076330185,0.182574182748795,0.0,0.478681206703186,0.0456435456871986,0.0,0.0,0.0,0.0,4.56009769439697,7.77446889877319,0.0,0.0,3.0746955871582,0.0,7.33209180831909,0.0,0.0,2.29183387756348,8.66418361663818,0.0,0.0,1.57469546794891,5.66418409347534,5.11288404464722,1.0810387134552,0.0,0.0,1.33209192752838,0.741471886634827,1.0,3.3938467502594,0.0754449218511581,0.0,0.333333343267441,-0.023737970739603,2.74318218231201,5.14285707473755,0.0912870913743973,0.0,0.0,0,1.0,-0.0129378978163004,2.34375,1.89384686946869,296.036651611328,-0.00100534723605961,1.5,0.0,6.0,306.966735839844,0.129099443554878,0.0,-4.12444060202688e-05,1.30671286582947,0.0,0.0,337.466003417969,6.08364343643188,0.901047587394714,20.2299995422363,199.294494628906,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,9.0,0.117851130664349,154.834548950195,0.142258897423744,0.937443673610687,,0.0,1.06903564929962,0.492799282073975,,0.0,0.0,40.0,0.368612706661224,0.5,0.305094510316849,1.0,77.0,124.019996643066,0.0277777779847383,0.338806807994843,0.0,0.699293315410614,0.0475345477461815,0.0,0.0,1.0,0.0,5.42889308929443,17.4872226715088,0.333333343267441,,2.91269135475159,4.0,11.2838296890259,0.0,1.0,2.10583806037903,15.2355670928955,0.0,0.0,1.25806415081024,13.5676584243774,6.69023466110229,0.66733592748642,0.0,,6.61592149734497,0.479723811149597,0.0,4.3256983757019,0.162755757570267,0.0,1.0,-0.0641821697354317,3.53414583206177,7.11111116409302,0.162293091416359,5.0,0.0,0,,-0.011807625181973,3.23966932296753,2.7127788066864,442.905914306641,0.00860602036118507,2.0,0.0130945695564151,0.0,476.026092529297,0.285207271575928,2.0,0.00501632550731301,1.73736357688904,,0.0,565.161804199219,4.88359355926514,1.37377345561981,17.0699996948242,414.021270751953,0.0,0.901047587394714,0.686886727809906,90.0,6.59753942489624,0.0833333358168602 -InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.0,0.870790839195251,926.999145507812,0.144337564706802,1.18728744983673,,0.0,1.33742988109589,0.40824830532074,,0.0,0.0,66.0,0.782525181770325,0.444444447755814,0.973070681095123,0.0,212.0,443.019989013672,0.0641500279307365,0.954155564308167,0.0,0.44621479511261,0.067998893558979,0.0,0.0,0.0,0.0,8.89349842071533,26.2555065155029,0.333333343267441,0.0,6.00496053695679,10.0,24.4673233032227,0.0,0.0,4.5022759437561,28.0187110900879,0.0,0.0,3.4992253780365,28.3582820892334,9.63998222351074,2.48962092399597,0.0,0.0,20.0187110900879,1.80199110507965,0.0,6.94948959350586,0.00778403365984559,0.0,0.800000011920929,-7.53078056732193e-05,5.58542203903198,10.5155553817749,1.03439390659332,12.0,0.0,0,,-0.0047908453270793,5.77777767181396,4.43265295028687,1181.72241210938,-0.000177898575202562,3.59183669090271,0.643533170223236,0.0,1296.48864746094,0.35333263874054,2.0,0.000870581716299057,3.42303419113159,,0.0,1554.90222167969,12.7378730773926,2.70790815353394,50.5999984741211,1333.18139648438,0.0,0.866025388240814,1.28445708751678,343.0,7.16293048858643,0.20412415266037 -InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,5.0,0.0,34.0589179992676,0.102062076330185,0.433012694120407,0.0,1.0,0.40824830532074,0.288675129413605,0.0,0.0,0.0,30.0,0.17076064646244,0.25,0.141621857881546,1.0,45.0,154.009994506836,0.0248451996594667,0.099380798637867,0.0,0.692720949649811,0.0248451996594667,0.0,0.0,0.0,0.0,4.25661468505859,7.35998821258545,0.0,0.0,2.26041460037231,4.0,7.33237028121948,1.51967132091522,2.0,1.53037548065186,8.33237075805664,1.0,1.0,0.809419989585876,5.33237028121948,5.11288404464722,0.448139190673828,0.0,1.0,1.0,0.235137492418289,0.0,3.3938467502594,0.0790878608822823,0.0,0.333333343267441,-0.045289009809494,2.74318218231201,5.14285707473755,0.0496903993189335,2.0,0.0,0,0.0,0.00784213375300169,2.34375,1.89384686946869,285.550262451172,-0.00532555440440774,1.5,0.0,0.0,294.057678222656,0.16666667163372,1.0,0.00322850118391216,1.30671286582947,0.0,0.0,326.683502197266,3.53277564048767,0.901047587394714,12.8900003433228,195.449951171875,0.0,0.40824830532074,0.20412415266037,42.0,2.55577230453491,0.102062076330185 -InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,8.0,0.0833333358168602,74.2046737670898,0.16666667163372,1.04044008255005,1.0,1.0,1.13807117938995,0.471404522657394,0.0,0.0,0.16666667163372,36.0,1.11529469490051,0.999000012874603,0.811570227146149,0.0,-1179869184.0,184.029998779297,0.0453609228134155,0.743529796600342,0.0,,0.0967953726649284,0.0,0.0,0.0,0.0,8.10499858856201,127.711402893066,0.0,0.0,3.55177116394043,4.0,10.4502935409546,1.3731781244278,0.0,2.96502661705017,14.7263803482056,2.0,0.5,2.19974064826965,14.0213975906372,5.98312759399414,1.01717698574066,0.0,1.0,3.95173740386963,0.593535959720612,0.0,3.80453038215637,0.130238905549049,0.0,999.0009765625,-0.101551689207554,3.23902487754822,9.0,0.193590745329857,0.0,0.0,0,0.0,0.0528423488140106,3.92000007629395,2.54033637046814,414.335418701172,-0.0143275251612067,2.38016533851624,0.0514344498515129,3.0,405.963470458984,0.502963483333588,1.0,-0.0020825860556215,1.50166130065918,0.0,0.0,484.187622070312,3.96540641784668,1.02437734603882,0.0,342.791625976562,0.154303357005119,1.13807117938995,0.333333343267441,8000000000.0,2.14913988113403,0.0833333358168602 -InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,9.0,0.348461717367172,228.256210327148,0.0721687823534012,0.61237245798111,,0.0,0.679412364959717,0.20412415266037,,2.0,0.0,42.0,0.126679942011833,0.428571432828903,0.157617628574371,0.0,107.0,310.019989013672,0.0320750139653683,0.138951525092125,0.0,0.831319272518158,0.0130945695564151,0.0,0.0,0.0,0.333333343267441,5.65642690658569,11.5489377975464,0.0,,3.2197105884552,5.0,10.9962759017944,0.0,0.0,1.88512098789215,12.3283681869507,2.0,0.0,1.10322093963623,10.4386529922485,7.23420429229736,0.680214941501617,0.0,,6.66418409347534,0.414112567901611,0.0,4.93185186386108,0.245297655463219,0.0,0.75,-0.0937759652733803,3.64626431465149,8.10000038146973,0.127976894378662,6.0,0.0,0,,-0.108415715396404,4.76033067703247,2.69067072868347,410.590240478516,0.0994012281298637,3.11111116409302,0.0587671883404255,0.0,430.084625244141,0.0680413842201233,1.0,-0.00924781616777182,1.96861410140991,,0.0,482.756378173828,8.36400413513184,1.51341998577118,29.4599990844727,381.728149414062,0.0,0.433012694120407,0.637136876583099,133.0,3.79983568191528,0.102062076330185 -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%2C1-3H3,27.0,1.38074266910553,933.927307128906,0.0,2.03033018112183,0.0,3.0,1.88832521438599,0.926776707172394,6.0,15.0,0.0,104.0,0.290619105100632,0.5,0.3820461332798,0.0,593.0,3446.080078125,0.0,0.305605411529541,0.0,0.785784542560577,0.0,0.0,0.1875,0.0,1.89736664295197,17.1354961395264,37.0716972351074,0.0,0.0,10.3153896331787,0.0,37.7298355102539,5.92270755767822,0.0,6.26254415512085,39.3721618652344,12.0,0.0,3.73256421089172,38.0450286865234,19.3492431640625,2.06110692024231,0.0,0.0,39.2871360778809,1.20912551879883,0.0,12.6819801330566,1.10208320617676,0.0,1.0,-0.837706208229065,9.3639612197876,26.0,0.714866280555725,0.0,0.0,0,0.0,0.350542187690735,19.7530860900879,6.40165042877197,924.474060058594,0.190811038017273,18.1728401184082,0.387459248304367,6.0,914.166259765625,0.182665541768074,0.0,-0.865942060947418,4.37132024765015,1.0,0.0186432246118784,939.019348144531,17.7129859924316,2.98115539550781,82.2600021362305,936.070983886719,0.0,1.43566012382507,2.03033018112183,2221.0,0.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,16.0,0.570295572280884,447.932495117188,0.144337564706802,2.15966129302979,,2.0,2.48246502876282,0.537457466125488,,0.0,0.0833333358168602,54.0,0.462041944265366,0.428571432828903,0.520306885242462,1.0,122.0,352.029998779297,0.0240562614053488,0.471386075019836,0.0,0.689739942550659,0.0335307456552982,0.0,0.16666667163372,1.0,0.40824830532074,7.03414583206177,14.3234071731567,1.65096366405487,,3.48715615272522,3.0,13.6604595184326,2.05947661399841,1.0,2.22573184967041,16.6604595184326,0.0,1.91031968593597,1.56761157512665,18.3246440887451,8.97469139099121,0.91580218076706,0.0,,14.8773059844971,0.543842554092407,0.0,5.81239175796509,0.443446218967438,0.0,0.75,-0.215441599488258,4.4239821434021,10.0833330154419,0.241511642932892,5.0,0.0,0,,-0.00253133801743388,4.88888883590698,3.87456035614014,544.865600585938,-0.116136096417904,2.49307489395142,0.0851461440324783,0.0,602.513793945312,0.210300281643867,3.0,0.253804117441177,2.83218264579773,,0.0,766.81103515625,2.7494592666626,2.06467866897583,35.5299987792969,719.283264160156,0.0196418557316065,1.4851268529892,1.19622039794922,198.0,7.30836629867554,0.0680413842201233 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,9.0,0.0,0.0,0.0,1.5,6.0,0.0,0.0,2.5,0.0,0.0,2.25,38.0,6.56038331985474,0.333333343267441,2.47959184646606,0.0,34.0,7.05999994277954,0.0,0.0,0.0,0.592920899391174,0.0,0.0,0.0,0.0,0.0,7.80336046218872,54.2765197753906,0.0,0.0,3.65168023109436,0.0,18.7104244232178,0.0,0.0,5.55798292160034,69.986946105957,2.0,0.0,2.89285707473755,78.4147796630859,7.0,0.0,0.0,0.0,0.0,0.0,0.0,3.25,0.292480915784836,0.0,0.5,-0.109680347144604,4.5,8.0,0.0,0.0,0.0,0,0.0,-0.146240457892418,1.75,2.25,708.911071777344,0.109680347144604,2.22222232818604,0.0,0.0,771.783020019531,3.38643431663513,0.0,0.0,0.0,0.0,0.728931486606598,998.993408203125,0.0,0.0,0.0,581.665893554688,3.7193877696991,4.5,0.0,58.0,0.0,0.0 -InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,15.0,0.0,101.58854675293,0.0,4.39711427688599,0.0,2.0,3.31976413726807,2.36602544784546,0.0,0.0,2.19337558746338,48.0,1.15130972862244,0.5,0.674115240573883,0.0,55.0,199.050003051758,0.0,0.282251864671707,0.0,0.538465738296509,0.0,0.0,0.5,0.0,0.0,5.53642177581787,16.7826461791992,0.0,0.0,2.57668209075928,0.0,11.6592321395874,0.0,0.0,2.48267984390259,22.4910755157471,3.0,0.666666686534882,1.08977091312408,27.04514503479,8.57735061645508,0.267012894153595,0.0,0.0,10.5413064956665,0.0,1.0,4.19337558746338,0.504469215869904,0.0,1.0,-0.111231498420238,5.12638854980469,10.0,0.0,0.0,0.0,0,1.0,-0.275249153375626,2.55999994277954,3.37638831138611,254.938232421875,0.0797630771994591,1.99111115932465,0.0,1.0,276.4599609375,0.924515426158905,0.0,0.0544829741120338,0.866025388240814,0.0,0.132423058152199,383.960540771484,0.0,0.0,20.2299995422363,298.736053466797,0.295835375785828,5.4254264831543,0.0,108.0,0.0,0.0 -InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,25.0,0.768928706645966,1646.66882324219,0.16666667163372,6.63111352920532,,7.0,9.6698064804077,3.44887828826904,0.0,0.0,0.843189537525177,84.0,2.54504346847534,0.333333343267441,3.04190325737,3.0,154.0,1360.01000976562,0.020833333954215,4.01235008239746,0.0,0.824921488761902,0.050983615219593,0.0,5.04674816131592,0.0,0.0,11.6019144058228,16.7744693756104,3.53277564048767,0.0,5.8783073425293,2.0,16.3320922851562,3.97268962860107,0.0,6.70864915847778,26.6641845703125,7.0,9.26410293579102,2.8702826499939,26.3283672332764,12.723614692688,1.92223536968231,0.0,0.0,27.3246440887451,1.46375644207001,0.0,7.03171062469482,0.0542099289596081,0.0,0.5,-0.022729180753231,8.38072967529297,14.0625,0.662971496582031,3.0,0.0,0,1.0,0.00218277052044868,4.34911251068115,4.80670404434204,1162.05151367188,-0.00586500903591514,3.25,0.305070132017136,0.0,1343.06982421875,2.86690592765808,4.0,0.00385320861823857,3.95738744735718,0.0,0.5,1959.61437988281,0.5,3.03390645980835,20.2299995422363,1870.52038574219,0.465287566184998,4.23766851425171,1.39334714412689,392.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,0.0833333358168602,60.4979057312012,0.16666667163372,1.04044008255005,,0.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.206806227564812,0.25,0.16243277490139,0.0,54.0,140.020004272461,0.0277777779847383,0.137870818376541,0.333333343267441,0.462202519178391,0.0248451996594667,0.0,0.0,0.0,0.0,4.20382833480835,9.54893779754639,1.0,,2.27456378936768,4.0,8.66418361663818,0.0,0.0,1.48871433734894,11.3283681869507,0.0,0.0,0.881731867790222,10.1028366088867,5.98312759399414,0.464163094758987,,,2.66418385505676,0.259390205144882,0.0,3.80453038215637,0.121545106172562,0.0,0.333333343267441,-0.0249763056635857,3.23902487754822,6.125,0.0496903993189335,6.0,0.0,0,,-0.0598856881260872,2.51999998092651,2.54033637046814,310.432037353516,0.0249763056635857,1.48760330677032,0.00555555569007993,0.0,331.359985351562,0.129099443554878,2.0,-0.000886865018401295,1.50166130065918,,0.0,393.240386962891,3.96540641784668,1.02437734603882,40.4599990844727,277.594329833984,0.0166666675359011,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,15.0,0.235702261328697,525.154418945312,0.175366476178169,3.48024153709412,,0.0,3.38205671310425,0.915848970413208,,0.0,0.268245965242386,52.0,0.84531706571579,0.400000005960464,1.25614786148071,1.0,83.0,146.039993286133,0.0240562614053488,1.02566778659821,0.0,0.827045500278473,0.0665826052427292,0.0,0.0,0.0,0.0,6.94705104827881,27.559965133667,4.24264049530029,0.0,3.60151720046997,3.0,15.4017524719238,0.0,1.0,2.75966572761536,23.8586921691895,0.0,0.0,1.8295065164566,27.7069778442383,8.43072128295898,1.30049479007721,0.0,0.0,35.3612976074219,0.474984616041183,0.0,5.1258978843689,0.155389010906219,0.0,0.666666686534882,-0.0541837848722935,4.70683860778809,9.09090900421143,0.240596994757652,5.0,1.0,0,,0.0290083233267069,3.59999990463257,3.40286374092102,686.434875488281,-0.127295270562172,1.9753086566925,0.0500636547803879,0.0,769.510070800781,0.445728540420532,3.0,0.0755996406078339,3.02167391777039,,0.0,1002.55749511719,2.38110160827637,1.35738360881805,44.0800018310547,902.379516601562,0.095807135105133,1.86414384841919,0.740749597549438,144.0,5.3686580657959,0.0680413842201233 -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%2C9H2,46.0,3.21812272071838,2482.31469726562,0.587969958782196,8.13694477081299,0.0,0.0,12.0677890777588,1.73396909236908,2.0,1.0,0.642802536487579,138.0,1.75835132598877,0.5,2.39826345443726,2.0,512.0,1336.06005859375,0.089576244354248,3.01021718978882,1.14471423625946,0.94617259502411,0.147198855876923,0.0,0.0,0.0,1.94196712970734,13.16273021698,29.6468143463135,15.5104522705078,0.0,8.03370666503906,8.0,30.6567363739014,0.0,2.0,6.25621032714844,46.5340423583984,0.0,0.0,4.77203464508057,53.306022644043,17.5516777038574,3.41888070106506,0.0,0.0,48.4113464355469,2.45335483551025,4.0,12.0585508346558,0.666153132915497,0.0,1.0,-0.294239223003387,11.124400138855,18.3673477172852,1.43301689624786,10.0,2.0,0,2.0,0.161400079727173,7.55264711380005,9.99233055114746,1623.82202148438,-0.280518293380737,3.45303201675415,0.872915267944336,3.0,1957.96643066406,0.76551628112793,4.0,0.245600312948227,8.62665748596191,2.0,0.0,2842.82934570312,7.91660976409912,7.00285577774048,93.0599975585938,3028.8447265625,0.174305200576782,4.78044605255127,5.02311611175537,1424.0,21.7918262481689,0.25738850235939 -InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,24.0,1.38413953781128,1248.18127441406,0.611966192722321,4.4578537940979,2.0,2.0,5.38220500946045,2.87827062606812,1.0,1.0,0.873700141906738,98.0,2.33361291885376,0.5,2.13516902923584,1.0,292.0,783.049987792969,0.363080412149429,2.20566248893738,0.5,0.855293333530426,0.332137167453766,0.0,0.5,0.0,0.666666686534882,11.6253547668457,35.7489128112793,1.77103018760681,0.0,6.3803915977478,4.0,24.2318420410156,1.99053585529327,1.0,6.54668951034546,45.6188163757324,2.0,2.00788974761963,3.6277871131897,31.4449653625488,13.5520420074463,1.9515814781189,0.0,0.0,28.8032245635986,1.29303812980652,1.0,8.22198104858398,0.428459763526917,0.0,1.0,-0.172083809971809,8.92741012573242,14.4099721908569,0.654129087924957,5.0,1.0,0,1.0,-0.156778424978256,4.83555555343628,6.22370290756226,1129.82739257812,0.15294186770916,3.32179927825928,0.438279777765274,2.0,1334.72595214844,2.25885272026062,2.0,0.00575218442827463,3.81488442420959,1.0,0.364507406949997,1690.16064453125,4.25141477584839,3.0507926940918,46.5299987792969,1475.34790039062,0.248154699802399,4.65575790405273,1.79766476154327,660.0,8.66465663909912,0.534517824649811 -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%29,15.0,0.542035043239594,380.358093261719,0.096225045621395,2.01174688339233,0.0,0.0,2.56613421440125,1.0,0.0,0.0,0.333333343267441,56.0,0.343054443597794,0.5,0.319667249917984,0.0,112.0,157.050003051758,0.0215165745466948,0.30288428068161,1.44224953651428,0.831853210926056,0.0215165745466948,0.0,0.0,0.0,0.0,5.89018821716309,15.4578638076782,2.94168281555176,0.0,3.04669237136841,3.0,13.660737991333,0.0,2.0,2.01837277412415,19.5420475006104,0.0,0.0,1.18732845783234,18.7084178924561,9.13782787322998,0.672928333282471,0.0,1.0,13.6567354202271,0.399838238954544,0.0,5.60906076431274,0.504102468490601,0.0,1.0,-0.232951000332832,5.1747989654541,10.0833330154419,0.148555740714073,5.0,2.0,0,2.0,-0.17574118077755,4.296875,3.64094686508179,478.036590576172,0.276300132274628,2.77777767181396,0.0573924332857132,0.0,531.720031738281,0.220386534929276,2.0,0.0136987492442131,2.47779703140259,2.0,0.0,676.992797851562,2.38110160827637,1.94273996353149,87.4899978637695,593.524169921875,0.0235702265053988,2.03762817382812,1.09033453464508,197.0,5.24148273468018,0.0833333358168602 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,17.0,0.885919213294983,706.953125,0.190371423959732,2.34362530708313,,0.0,3.05891346931458,0.538451671600342,,0.0,0.164266422390938,64.0,0.491756230592728,0.428571432828903,0.650328814983368,2.0,151.0,420.010009765625,0.0598527938127518,0.685604989528656,0.0,0.726621627807617,0.0423489958047867,0.0,0.0,0.0,0.0,7.14336585998535,13.7744693756104,2.38110160827637,,4.21164083480835,9.0,14.3320922851562,0.0,0.0,2.88317441940308,18.6641845703125,0.0,0.0,1.9888436794281,17.9962768554688,9.09601211547852,1.3354606628418,0.0,,13.9962759017944,0.861140131950378,0.0,6.37700986862183,0.0548681356012821,0.0,0.75,-0.0177934914827347,5.32368564605713,9.55102062225342,0.345625728368759,10.0,0.0,0,,-0.00858548190444708,4.48148155212402,4.43315410614014,761.106994628906,-0.00100874260533601,2.26843094825745,0.18893301486969,0.0,861.534057617188,0.220051839947701,3.0,-4.63296273665037e-05,3.60758376121521,,0.0,1113.91076660156,12.4071960449219,2.79330086708069,20.2299995422363,1015.08331298828,0.0426901616156101,1.44017744064331,1.37313032150269,240.0,11.3998241424561,0.185395404696465 -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%2C1-5H3,20.0,0.464615613222122,1034.62365722656,0.0,2.08480620384216,0.0,5.0,2.17900776863098,0.696923434734344,4.0,6.0,0.0,72.0,0.511507034301758,0.5,0.735803067684174,0.0,263.0,1810.05004882812,0.0,0.707739114761353,0.0,0.952231466770172,0.0,0.0,1.35865521430969,0.0,0.0,12.4775476455688,21.4578647613525,0.25,1.0,6.82210254669189,0.0,20.1552925109863,6.7946605682373,0.0,3.90169477462769,23.5380439758301,12.0,2.3751335144043,2.33172631263733,23.5422325134277,13.8031187057495,1.63411009311676,0.0,0.0,27.649845123291,0.88487446308136,2.0,8.67176342010498,0.763079643249512,0.0,1.0,-0.528468549251556,6.46332740783691,18.0,0.591871440410614,0.0,0.0,0,0.0,0.049226138740778,12.055401802063,4.25909805297852,808.315673828125,0.381618171930313,9.60000038146973,0.156339138746262,0.0,833.894470214844,0.359689563512802,0.0,-0.370739459991455,3.62736916542053,0.0,0.0,956.205322265625,3.32123494148254,2.1256582736969,40.1599998474121,994.242980957031,0.0,1.14638590812683,1.47831320762634,707.0,4.36449432373047,0.0 -InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,13.0,0.582466721534729,365.826873779297,0.107038088142872,1.58155786991119,,2.0,1.48758697509766,0.70412415266037,,0.0,0.16666667163372,50.0,0.787289381027222,0.428571432828903,0.635294377803802,2.0,113.0,419.010009765625,0.0277777779847383,0.533577799797058,0.0,0.81294333934784,0.0320750139653683,0.0,0.5,1.0,0.0,6.87234973907471,11.7744693756104,1.31037068367004,0.0,3.78912019729614,4.0,11.3320922851562,2.58640933036804,1.0,2.93921828269958,14.3320922851562,2.0,2.78495335578918,1.73921644687653,13.6641836166382,8.26758480072021,0.959478914737701,0.0,0.0,8.66418361663818,0.565067112445831,1.0,5.23638200759888,0.13846130669117,0.0,0.75,-0.0564054474234581,4.43307065963745,9.09090900421143,0.331733167171478,4.0,0.0,0,,-0.0115168718621135,4.13265323638916,3.41157078742981,576.357177734375,-0.00465531554073095,2.5,0.122605517506599,0.0,627.252624511719,0.481125235557556,2.0,-0.00187033414840698,2.26314687728882,,0.0,778.275756835938,4.88359355926514,1.55943465232849,17.0699996948242,660.813903808594,0.096225045621395,1.53323936462402,1.06115663051605,162.0,8.04132747650146,0.0833333358168602 -InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,8.0,0.0,115.820037841797,0.0,1.13807117938995,0.0,3.0,0.666666686534882,0.471404522657394,0.0,1.0,0.16666667163372,30.0,1.01458752155304,0.400000005960464,0.697546303272247,0.0,52.0,385.010009765625,0.0,0.302749425172806,0.0,0.659735381603241,0.0,0.0,0.908560276031494,1.0,0.0,5.84740591049194,8.77446937561035,1.0,0.0,3.17242455482483,0.0,7.33209180831909,2.62074136734009,1.0,2.3807315826416,8.33209228515625,3.0,3.53277564048767,1.75616919994354,8.66418361663818,6.56891393661499,0.505908012390137,0.0,0.0,4.66418409347534,0.0555555559694767,2.0,3.71874403953552,0.130903840065002,0.0,0.666666686534882,-0.0452871806919575,2.77106428146362,8.0,0.0,0.0,0.0,0,0.0,-0.0154798505827785,3.9375,2.25930571556091,337.836486816406,-0.00441589532420039,2.8125,0.0,1.0,335.172180175781,0.428152352571487,0.0,-0.000265082897385582,0.804737865924835,1.0,0.0,361.222198486328,0.333333343267441,0.16666667163372,17.0699996948242,289.51123046875,0.136082768440247,1.27614235877991,0.0,68.0,2.82842707633972,0.0 -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%29,21.0,1.151740193367,1035.12072753906,0.117851130664349,1.85069835186005,,2.0,2.47696924209595,0.741581618785858,,7.0,0.0833333358168602,82.0,0.319223135709763,0.461538463830948,0.432943671941757,0.0,386.0,1594.03002929688,0.0277777779847383,0.463865697383881,0.0,0.752377510070801,0.0237628296017647,0.0,0.0769230797886848,0.0,0.200000002980232,12.0618238449097,20.9089260101318,1.65096366405487,,7.1980767250061,4.0,20.3286457061768,3.61924481391907,1.0,4.74297046661377,24.3803901672363,3.0,1.23798990249634,2.90296697616577,23.214204788208,13.9244394302368,1.91042149066925,0.0,,21.9928302764893,1.21117663383484,0.0,9.23638248443604,0.278708189725876,0.0,0.857142865657806,-0.146171599626541,7.34416103363037,17.0526313781738,0.646665751934052,6.0,1.0,0,,-0.0354526564478874,10.7479343414307,5.01911878585815,984.041931152344,0.0979612991213799,8.0,0.370756596326828,6.0,1040.23107910156,0.22347529232502,2.0,-0.0950894504785538,3.94392991065979,,0.0,1213.06457519531,14.6996955871582,3.0041675567627,41.8199996948242,1165.58325195312,0.0152145158499479,1.15688526630402,1.78693354129791,894.0,7.8262038230896,0.0833333358168602 -InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,2.0,0.0,32.4839515686035,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,149.009994506836,0.0,0.0,0.0,0.818113803863525,0.0,0.0,0.0,0.0,0.0,5.08528137207031,48.2580909729004,0.0,0.0,3.09583687782288,0.0,9.6526756286621,1.65096366405487,0.0,1.83553385734558,8.65267562866211,2.0,0.0,1.04791843891144,7.65267562866211,4.12132024765015,0.694365084171295,0.0,0.0,6.65267562866211,0.0,0.0,2.41421365737915,0.0292395427823067,0.0,1.0,-0.0119648426771164,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.00245911232195795,4.0,0.70710676908493,225.033569335938,-0.000189699014299549,4.0,0.0,2.0,189.21467590332,0.0,0.0,-6.11731093158596e-06,0.353553384542465,0.0,0.0,135.48616027832,2.38110160827637,0.0,0.0,82.0307235717773,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,9.0,0.267537385225296,274.882537841797,0.0,0.348461717367172,0.0,1.0,0.246399641036987,0.288675129413605,1.0,5.0,0.0,40.0,0.0680413842201233,0.444444447755814,0.0481125228106976,0.0,137.0,566.02001953125,0.0,0.0340206921100616,0.0,0.790048122406006,0.0,0.0,0.111111111938953,1.0,0.5,7.13648748397827,12.5489377975464,0.0,0.0,4.10095357894897,0.0,10.9962759017944,3.24871182441711,2.0,2.4322817325592,11.7707452774048,2.0,0.534522473812103,1.40887856483459,10.3283681869507,8.52709770202637,0.760525345802307,0.0,0.0,7.66418409347534,0.412772625684738,0.0,5.30806064605713,0.272670775651932,0.0,0.800000011920929,-0.184270486235619,3.71630859375,11.0,0.188012078404427,1.0,1.0,1,0.0,0.0762014463543892,8.10000038146973,2.49740028381348,421.639038085938,-0.0233154874294996,7.90123462677002,0.0924824476242065,4.0,403.521545410156,0.0481125228106976,0.0,-0.00465518468990922,1.30047678947449,1.0,0.0,388.178955078125,6.10058832168579,0.794575989246368,26.2999992370605,340.226745605469,0.0,0.492799282073975,0.473461717367172,206.0,2.00414514541626,0.0 -InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,15.0,0.216506347060204,555.290466308594,0.180421963334084,3.36135387420654,0.0,3.0,3.32276844978333,2.71746969223022,0.0,4.0,0.433012694120407,62.0,2.30213809013367,0.5,2.44797587394714,0.0,110.0,1024.02001953125,0.0721687823534012,2.4212372303009,0.0,0.786758959293365,0.149919837713242,0.0,0.721124768257141,0.0,0.0,8.56047821044922,12.7199764251709,0.0,0.0,4.88962888717651,0.0,12.3323707580566,3.88832259178162,0.0,5.24967098236084,19.9971122741699,3.0,1.19055080413818,3.18002581596375,15.664740562439,9.40577697753906,2.02128219604492,2.0,0.0,9.49855613708496,1.45672941207886,1.0,5.31227827072144,0.0502910949289799,0.0,1.0,-0.0120915835723281,6.30451250076294,10.0833330154419,1.14967703819275,0.0,0.0,0,0.0,-0.0113337887451053,3.04709148406982,3.56389689445496,786.697631835938,0.00287771923467517,2.77777767181396,0.186004236340523,4.0,882.97705078125,1.85760700702667,0.0,0.000572712568100542,2.26529908180237,0.0,0.311004221439362,1233.36328125,3.30192732810974,1.66501092910767,52.0400009155273,971.455139160156,0.311004221439362,3.06898856163025,1.53305554389954,192.0,2.82842707633972,0.0721687823534012 -InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,18.0,1.06531405448914,596.886108398438,0.284517794847488,1.96420383453369,,0.0,2.76322031021118,0.98559856414795,1.0,0.0,0.0,74.0,0.370654821395874,0.5,0.395798534154892,0.0,240.0,366.029998779297,0.0555555559694767,0.420812040567398,0.0,0.754663228988647,0.0436784885823727,0.0,0.0,0.0,0.0,7.7829794883728,18.7785568237305,1.53261888027191,0.0,4.42894697189331,8.0,17.8277549743652,0.0,0.0,3.0099024772644,24.6555080413818,0.0,0.0,1.8629777431488,21.6555080413818,10.6733617782593,1.14135885238647,0.0,0.0,13.8277540206909,0.761250734329224,0.0,7.23718357086182,0.244632333517075,0.0,1.0,-0.0863670408725739,6.48749780654907,11.484375,0.276286244392395,12.0,0.0,0,0.0,-0.0182252880185843,5.36507940292358,4.93752384185791,700.469360351562,-0.019428139552474,3.5,0.143097996711731,0.0,785.176208496094,0.262070924043655,4.0,-0.111233666539192,3.60103964805603,0.0,0.0,1002.00207519531,8.69190216064453,3.21497464179993,9.22999954223633,862.959045410156,0.0,1.62954914569855,1.65425360202789,404.0,12.3619976043701,0.16666667163372 -InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,3.0,0.0,45.4917640686035,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,195.009994506836,0.0,0.0,0.0,0.954895555973053,0.0,0.0,0.0,1.0,0.0,4.1069188117981,6.77446889877319,0.0,0.0,2.35105729103088,0.0,5.33209180831909,1.80720400810242,1.0,1.30889523029327,4.33209180831909,1.0,0.0,0.675528645515442,3.33209204673767,4.8284273147583,0.287457466125488,0.0,0.0,2.33209204673767,0.0833333358168602,0.0,2.91421365737915,0.132066652178764,0.0,0.666666686534882,-0.0442661456763744,1.70710682868958,6.0,0.0,0.0,0.0,0,0.0,-0.0192883852869272,5.0,0.95710676908493,178.732498168945,-0.00233783689327538,5.33333349227905,0.0,3.0,157.791107177734,0.0,0.0,-0.000136941438540816,0.5,1.0,0.0,123.370758056641,3.96540641784668,0.25,17.0699996948242,83.2615280151367,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,17.0,0.754487633705139,511.282897949219,0.155437618494034,2.71081566810608,,1.0,3.3209023475647,0.909242510795593,,1.0,0.232307806611061,60.0,0.454575330018997,0.428571432828903,0.509370684623718,0.0,141.0,373.049987792969,0.0240562614053488,0.484732776880264,0.5,0.935338020324707,0.0344681032001972,0.0,0.0,0.0,0.400000005960464,7.18846654891968,16.0433826446533,1.65096366405487,,3.8153703212738,3.0,15.1034860610962,1.33748066425323,0.0,2.41074442863464,20.0996704101562,2.0,0.669432938098907,1.50960218906403,20.0172805786133,9.8449354171753,0.938047885894775,1.0,,17.6532287597656,0.542672276496887,0.0,6.14706563949585,0.22432616353035,0.0,0.75,-0.058200765401125,5.35290861129761,11.0769233703613,0.23803748190403,6.0,0.0,0,,-0.0277833975851536,5.02422142028809,3.91988563537598,569.604309082031,-0.072716124355793,3.0,0.114446640014648,0.0,631.015258789062,0.253192245960236,3.0,-0.0327961854636669,3.04739737510681,,0.0,809.54248046875,2.44948983192444,2.15503549575806,69.3899993896484,750.838500976562,0.0322748608887196,1.88713550567627,1.20045137405396,250.0,6.39105892181396,0.0680413842201233 -InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,7.0,0.239276692271233,381.743591308594,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,639.02001953125,0.0,0.0,0.0,0.683770179748535,0.0,0.0,0.111111111938953,0.0,0.0,8.69213008880615,22.2555065155029,0.0,0.0,6.68154048919678,0.0,15.6791410446167,2.89807415008545,0.0,4.371009349823,11.3395700454712,2.0,0.0,2.84077024459839,10.3395700454712,7.65685415267944,1.83195126056671,0.0,0.0,9.33957004547119,1.17038512229919,0.0,4.91421365737915,0.0553007423877716,0.0,0.800000011920929,-0.0339591838419437,3.12132024765015,10.0,0.739198923110962,0.0,0.0,0,0.0,0.00485041877254844,9.0,1.95710682868958,636.993957519531,0.0015949261141941,9.14285755157471,0.493686228990555,4.0,587.43359375,0.0,0.0,0.00121087522711605,1.20710682868958,0.0,0.0,524.813903808594,7.47342491149902,0.728553414344788,50.5999984741211,449.368469238281,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,88.0100021362305,0.0,0.0,0.0,0.435103386640549,0.0,0.0,0.0,0.0,0.0,4.37817478179932,47.2580909729004,0.0,0.0,2.59583687782288,0.0,8.65267562866211,1.41421353816986,0.0,1.48198056221008,7.65267562866211,2.0,0.0,0.981980502605438,6.65267562866211,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0292397048324347,0.0,0.5,-0.0119639169424772,1.0,4.0,0.0,0.0,0.0,0,0.0,-0.00245509226806462,3.0,0.5,167.500930786133,-0.00020084239076823,4.0,0.0,1.0,132.469711303711,0.0,0.0,0.0,0.0,0.0,0.0,80.8474044799805,1.0,0.0,0.0,32.1213531494141,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,24.0,0.0,0.0,0.0,0.0,36.0,294.0,0.125,0.0,0.0,0.299616307020187,0.0,0.0,0.0,0.0,0.0,4.24264049530029,6.0,0.0,0.0,3.0,0.0,6.0,0.0,0.0,2.12132024765015,6.0,0.0,0.0,1.5,3.0,4.24264049530029,1.06066012382507,0.0,0.0,0.0,0.75,0.0,3.0,0.0,0.0,0.0,0.0,2.12132024765015,4.16666650772095,0.0,0.0,0.0,0,0.0,0.0,2.22222232818604,1.5,257.709838867188,0.0,1.33333337306976,0.0,6.0,257.709838867188,0.0,0.0,0.0,1.06066012382507,0.0,0.0,257.709838867188,9.1254653930664,0.75,0.0,128.854919433594,0.0,0.0,0.0,27.0,0.0,0.125 -InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,52.0099983215332,0.0,0.0,0.0,0.718672454357147,0.0,0.0,0.0,0.0,0.0,2.65432047843933,4.35998821258545,0.0,0.0,1.28426694869995,0.0,3.16618514060974,1.41421353816986,0.0,0.511667251586914,2.16618514060974,1.0,0.0,0.15811388194561,1.16618525981903,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0985156670212746,0.0,0.5,-0.0160895828157663,1.0,4.0,0.0,0.0,0.0,0,0.0,-0.0282708369195461,3.0,0.5,77.4922561645508,-0.00489741191267967,4.0,0.0,1.0,60.7300796508789,0.0,0.0,0.0,0.0,0.0,0.0,36.895450592041,1.0,0.0,23.7900009155273,14.7974395751953,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,8.0,0.0833333358168602,69.1072845458984,0.16666667163372,1.04044008255005,1.0,0.0,1.13807117938995,0.471404522657394,0.0,0.0,0.16666667163372,36.0,0.342407494783401,0.25,0.256613433361053,0.0,54.0,88.0299987792969,0.0215165745466948,0.217172205448151,0.0,0.464667469263077,0.0340200066566467,0.0,0.0,0.0,0.0,4.76037120819092,16.8472099304199,1.0,0.0,2.47770094871521,3.0,10.6161994934082,0.0,2.0,1.67135083675385,15.3905649185181,0.0,0.0,1.0306168794632,15.8872041702271,5.98312759399414,0.496889412403107,0.0,1.0,4.28382921218872,0.268360584974289,0.0,3.80453038215637,0.174045920372009,0.0,0.333333343267441,-0.0772964432835579,3.23902487754822,6.125,0.0680400133132935,3.0,0.0,0,1.0,-0.0458218418061733,2.51999998092651,2.54033637046814,354.185516357422,0.0573931410908699,1.48760330677032,0.0109108947217464,0.0,378.327575683594,0.191322863101959,2.0,-0.0212978087365627,1.50166130065918,0.0,0.0,449.601135253906,2.38110160827637,1.02437734603882,33.1199989318848,317.459136962891,0.0327326841652393,1.13807117938995,0.333333343267441,60.0,2.94168281555176,0.0833333358168602 -InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,19.0,0.656120359897614,832.702331542969,0.131445854902267,2.9260528087616,,3.0,3.41326022148132,0.814458549022675,,2.0,0.19245009124279,64.0,0.783032476902008,0.428571432828903,0.987431168556213,2.0,153.0,779.02001953125,0.0277777779847383,0.900614023208618,0.0,0.706647098064423,0.0416666679084301,0.0,0.516459047794342,0.0,0.0,9.07907676696777,15.1344566345215,1.65096366405487,1.0,5.04576730728149,4.0,14.8306474685669,4.86080026626587,1.0,3.34692239761353,19.3841133117676,5.0,2.63993310928345,2.315678358078,20.660737991333,10.5520420074463,1.4714879989624,0.0,0.0,17.660737991333,0.730466902256012,0.0,6.68507051467896,0.196656435728073,0.0,0.75,-0.136885419487953,5.46755027770996,12.0714282989502,0.349321097135544,4.0,1.0,0,0.0,0.0705021992325783,5.77777767181396,4.51285171508789,797.337768554688,-0.0294865146279335,3.27272725105286,0.177195966243744,0.0,874.696411132812,0.407446950674057,2.0,0.00964931026101112,3.37571668624878,1.0,0.0,1105.91613769531,5.08756160736084,2.05620241165161,20.3099994659424,1074.99365234375,0.0380362905561924,1.98831474781036,1.07868075370789,307.0,8.1523790359497,0.0833333358168602 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,3.0,0.0,0.0,0.0,0.353553384542465,0.0,4.0,0.0,1.56066012382507,1.0,0.0,0.0,24.0,0.61237245798111,0.333333343267441,0.20412415266037,0.0,24.0,259.010009765625,0.0,0.0,0.0,0.608366429805756,0.0,0.0,2.44948983192444,0.0,0.0,4.90824842453003,6.77446889877319,0.0,0.0,2.11237239837646,0.0,5.66418409347534,0.0,0.0,2.31649661064148,7.99627590179443,3.0,0.0,0.61237245798111,3.0,5.207106590271,0.0,0.0,0.0,0.0,0.0,0.0,2.56066012382507,0.168171614408493,0.0,0.5,-0.0867317318916321,2.91421365737915,6.0,0.0,0.0,0.0,0,0.0,-0.0128095149993896,1.63265311717987,1.06066012382507,208.438781738281,0.0154554387554526,5.33333349227905,0.0,0.0,198.32487487793,1.11237239837646,0.0,0.0,0.0,0.0,0.20412415266037,230.946090698242,0.0,0.0,9.22999954223633,79.263427734375,0.0,1.06066012382507,0.0,28.0,0.0,0.0 -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-,17.0,0.90241128206253,586.196228027344,0.214427679777145,1.52986979484558,,0.0,1.92463731765747,0.696923434734344,,0.0,0.0,72.0,0.32486554980278,0.5,0.320605665445328,0.0,246.0,466.029998779297,0.0598527938127518,0.31369560956955,0.0,0.961654782295227,0.0391895808279514,0.0,0.0,0.0,0.0,8.03779315948486,16.4944458007812,0.793700516223907,,4.60287141799927,9.0,17.024450302124,0.0,0.0,3.05194687843323,21.6612949371338,0.0,0.0,1.88684296607971,18.9936656951904,10.5102252960205,1.129429936409,0.0,,12.3292036056519,0.733363449573517,0.0,7.34333658218384,0.122532144188881,0.0,1.0,-0.0151886167004704,6.20728397369385,11.484375,0.247645229101181,12.0,0.0,0,,-0.0406317636370659,5.91499996185303,4.84333658218384,764.685791015625,-0.00580787239596248,3.81096410751343,0.115817748010159,0.0,841.208984375,0.223606795072556,3.0,-0.0391524136066437,3.56500959396362,,0.0,1033.84521484375,10.268575668335,2.99202513694763,44.9500007629395,872.560852050781,0.0,1.2742737531662,1.54319143295288,420.0,9.12838077545166,0.185395404696465 -InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,4.0,0.0,31.1350059509277,0.0,0.288675129413605,2.0,0.0,0.0,0.288675129413605,0.0,2.0,0.0,20.0,0.400891870260239,0.5,0.227284327149391,1.0,29.0,91.0199966430664,0.0,0.0,0.0,0.693244993686676,0.0,0.0,0.0,0.0,0.0,4.88910722732544,21.4255065917969,0.0,0.0,2.66422772407532,0.0,8.90347480773926,1.0,1.0,1.55178368091583,8.90347480773926,2.0,1.0,1.13389337062836,11.8069496154785,4.99156379699707,0.321428567171097,0.0,0.0,8.71275329589844,0.0,0.0,2.80806040763855,0.0975742936134338,0.0,1.0,-0.048042967915535,1.92166829109192,6.0,0.0,0.0,1.0,1,0.0,0.0221733059734106,3.20000004768372,1.39384686946869,290.575775146484,-0.0470553115010262,3.0,0.0,0.0,268.065887451172,0.176776692271233,0.0,0.0241378266364336,0.288675129413605,0.0,0.0,249.004043579102,0.5,0.0,0.0,155.134475708008,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -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%2C1-4H3,25.0,0.83536410331726,1433.15270996094,0.0,3.79847741127014,0.0,4.0,4.12832593917847,1.61782073974609,4.0,3.0,0.117851130664349,82.0,4.71259880065918,0.444444447755814,5.73584890365601,0.0,251.0,1027.08996582031,0.0,5.20302581787109,0.200000002980232,0.910636842250824,0.0,0.0,0.793700516223907,0.0,1.92224907875061,13.9392910003662,41.552734375,1.65096366405487,0.0,9.76392078399658,0.0,38.9669189453125,2.58456468582153,2.0,9.78234958648682,51.7453994750977,4.0,2.60027813911438,7.77814102172852,46.610107421875,14.8889055252075,4.95241498947144,0.0,0.0,44.8924179077148,3.24008440971375,1.0,8.91836261749268,0.866661727428436,0.0,0.800000011920929,-0.566419005393982,7.3774790763855,19.0,1.84157657623291,0.0,2.0,0,0.0,0.359758257865906,9.83364868164062,5.4974422454834,1081.07934570312,-0.214574784040451,7.37279987335205,0.96600329875946,2.0,1187.5966796875,2.54792833328247,0.0,-0.477301210165024,3.507000207901,2.0,0.335410207509995,1486.51208496094,0.685006737709045,2.22840571403503,138.259994506836,1519.185546875,0.0416666679084301,3.07915759086609,1.44038736820221,738.0,3.79021191596985,0.0 -InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,12.0,1.33333337306976,195.138717651367,0.577350258827209,2.81649661064148,0.0,0.0,3.81765508651733,0.81649661064148,0.0,6.0,0.0,60.0,1.41421353816986,0.25,2.81649661064148,0.0,84.0,694.0,0.272165536880493,3.81765508651733,0.0,0.268679767847061,0.577350258827209,0.0,0.0,0.0,0.0,6.55204153060913,10.0,3.0,0.0,4.89897966384888,0.0,12.0,0.0,0.0,4.87831497192383,18.0,0.0,0.0,4.0,12.0,6.55204153060913,3.98312759399414,0.0,0.0,3.0,3.26598644256592,4.0,4.89897966384888,0.0,0.0,0.333333343267441,0.0,4.87831497192383,5.625,2.20345520973206,0.0,0.0,0,0.0,0.0,1.77777779102325,4.0,698.525695800781,0.0,0.777777791023254,1.33333337306976,6.0,849.596374511719,0.81649661064148,0.0,0.0,3.98312759399414,0.0,0.0,1242.92724609375,6.52912902832031,3.26598644256592,0.0,849.596374511719,0.0,1.41421353816986,2.20345520973206,96.0,13.856406211853,0.272165536880493 -InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,7.0,0.239276692271233,212.838973999023,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,351.019989013672,0.0,0.0,0.0,0.81193345785141,0.0,0.0,0.0,0.0,0.0,6.1370677947998,10.7199764251709,0.0,0.0,3.65432047843933,0.0,9.33237075805664,0.0,0.0,2.2304413318634,8.33237075805664,0.0,0.0,1.32716023921967,7.33237028121948,7.65685415267944,0.761667251586914,0.0,0.0,6.33237028121948,0.41358008980751,0.0,4.91421365737915,0.196927860379219,0.0,0.800000011920929,-0.032428715378046,3.12132024765015,10.0,0.204056948423386,0.0,0.0,0,0.0,-0.0564901493489742,9.0,1.95710682868958,358.535797119141,-0.00824443250894547,9.14285755157471,0.0871516987681389,6.0,341.387145996094,0.0,0.0,0.00375056429766119,1.20710682868958,0.0,0.0,308.104827880859,11.2405834197998,0.728553414344788,47.5800018310547,262.674133300781,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,14.0,0.196418553590775,471.058563232422,0.175366476178169,2.72335362434387,,1.0,2.77096581459045,0.993793487548828,,0.0,0.232307806611061,52.0,0.838507831096649,0.5,1.12839567661285,1.0,95.0,179.029998779297,0.0240562614053488,0.993425488471985,0.0,0.845437586307526,0.0665826052427292,0.0,0.0,0.0,0.0,7.40808582305908,27.1999759674072,3.14734530448914,0.0,3.82605147361755,3.0,15.2355670928955,0.825481832027435,0.0,3.02399039268494,23.471134185791,1.0,1.70914804935455,1.85823261737823,24.4228706359863,8.43072128295898,1.31655657291412,0.0,0.0,27.164134979248,0.583172500133514,0.0,5.10906076431274,0.177293866872787,0.0,1.0,-0.0383771881461143,4.80337953567505,9.09090900421143,0.374105483293533,6.0,1.0,0,,-0.0222157519310713,3.59999990463257,3.35415959358215,671.4677734375,-0.0529356710612774,2.21453285217285,0.0475158058106899,0.0,745.075927734375,0.526876509189606,3.0,0.0392295382916927,2.6792049407959,,0.0,961.0703125,1.65096366405487,1.46274888515472,17.0699996948242,830.575073242188,0.0767083391547203,1.83847367763519,1.04373681545258,150.0,6.83080291748047,0.0680413842201233 -InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,4.0,0.0,89.5338745117188,0.0,0.20412415266037,0.0,2.0,0.20412415266037,0.40824830532074,0.0,3.0,0.0,24.0,0.102062076330185,0.400000005960464,0.0721687823534012,0.0,47.0,282.010009765625,0.0,0.0721687823534012,0.0,0.95544958114624,0.0,0.0,0.200000002980232,0.0,0.0,5.02956867218018,7.77446889877319,0.0,0.0,2.76478433609009,0.0,6.33209180831909,2.62074136734009,0.0,1.80556845664978,6.66418409347534,2.0,1.0,0.882392168045044,4.33209180831909,5.69867038726807,0.425722181797028,0.0,0.0,3.33209204673767,0.248945474624634,0.0,3.27005553245544,0.121041655540466,0.0,0.666666686534882,-0.0234891343861818,2.53607535362244,7.0,0.0,1.0,1.0,0,0.0,-0.035192534327507,4.16666650772095,1.13502776622772,240.251922607422,-0.00172984669916332,6.0,0.0,3.0,221.124282836914,0.144337564706802,0.0,-0.000106045532447752,0.61237245798111,1.0,0.0,204.05598449707,2.38110160827637,0.40824830532074,17.0699996948242,136.50715637207,0.0,0.288675129413605,0.0,52.0,1.65096366405487,0.0 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,0.833333313465118,588.9658203125,0.144337564706802,1.27903914451599,,0.0,1.57908487319946,0.40824830532074,,0.0,0.0,62.0,0.27578341960907,0.5,0.359116762876511,0.0,174.0,469.010009765625,0.0641500279307365,0.364411175251007,0.0,0.840761065483093,0.0320750139653683,0.0,0.0,0.0,0.0,7.27350282669067,13.3599882125854,0.5,0.0,4.32136726379395,10.0,14.3323707580566,0.0,0.0,2.85705089569092,17.6647415161133,0.0,0.0,1.83625328540802,14.664740562439,8.93287467956543,1.20963907241821,0.0,0.0,10.3323707580566,0.78468644618988,0.0,6.44948959350586,0.0349450334906578,0.0,1.0,-0.0157572962343693,5.24377393722534,9.55102062225342,0.286372244358063,12.0,0.0,0,,-0.00495727034285665,5.02422142028809,4.11615657806396,739.75537109375,0.00224458891898394,3.0,0.160375073552132,0.0,814.43408203125,0.16666667163372,2.0,0.000875008758157492,3.31708836555481,,0.0,995.543273925781,13.9952611923218,2.63299322128296,12.0299997329712,833.965148925781,0.0,0.813052535057068,1.23148417472839,264.0,8.07939052581787,0.20412415266037 -InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,13.0,0.111111111938953,303.747253417969,0.222222223877907,2.69851565361023,,3.0,3.27736973762512,0.952529728412628,,0.0,0.272165536880493,48.0,0.760794341564178,0.400000005960464,1.05508720874786,3.0,76.0,394.010009765625,0.020833333954215,0.97766613960266,0.0,0.511587560176849,0.0718169510364532,0.0,0.75,0.0,0.0,6.6019139289856,10.7744693756104,3.53277564048767,,3.3783073425293,2.0,10.3320922851562,2.38110160827637,0.0,2.74732422828674,14.6641836166382,3.0,5.4989185333252,1.63539826869965,14.3283681869507,7.72361469268799,1.17240214347839,0.0,,7.33209180831909,0.454488426446915,0.0,4.60906076431274,0.0554654262959957,0.0,0.666666686534882,-0.0229606665670872,4.39026069641113,8.10000038146973,0.257469356060028,3.0,0.0,0,,0.00449051754549146,2.93877553939819,3.34344482421875,536.335998535156,-0.0141614200547338,1.75,0.0186339002102613,0.0,590.284484863281,0.511243522167206,4.0,0.0108567327260971,2.35571956634521,,0.0,774.794738769531,0.5,1.30466866493225,20.2299995422363,652.351623535156,0.0645497217774391,2.00613451004028,0.69780433177948,110.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,15.0,0.426776707172394,950.176452636719,0.0,2.31066012382507,0.0,3.0,1.73299515247345,0.926776707172394,2.0,5.0,0.0,56.0,3.29203581809998,0.444444447755814,4.97582483291626,0.0,180.0,842.059997558594,0.0,4.23374700546265,0.0,0.867984473705292,0.0,0.0,0.381571412086487,0.0,0.0,12.3679056167603,39.5826110839844,0.0,0.0,10.1785268783569,0.0,35.3139381408691,3.74262523651123,0.0,10.1363344192505,42.5378799438477,8.0,0.0,7.97686815261841,35.5415649414062,10.8639612197876,6.64284229278564,0.0,0.0,32.2320251464844,4.66457080841064,0.0,6.6819806098938,0.323851048946381,0.0,0.800000011920929,-0.247291162610054,5.12132024765015,14.0,3.33097386360168,0.0,0.0,0,0.0,0.179173097014427,8.31999969482422,3.3409903049469,974.154479980469,-0.112907931208611,7.03999996185303,2.44410824775696,0.0,1006.76617431641,2.19089031219482,0.0,-0.0558276250958443,2.56066012382507,0.0,0.335410207509995,1127.88452148438,2.70865225791931,1.24371838569641,110.959999084473,1077.31469726562,0.0,1.43566012382507,0.728553414344788,356.0,0.0,0.0 -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%2Fs1,17.0,0.885919213294983,736.548522949219,0.190371423959732,2.34362530708313,0.0,0.0,3.05891346931458,0.538451671600342,0.0,4.0,0.164266422390938,64.0,0.791937947273254,0.428571432828903,1.15334379673004,1.0,151.0,744.010009765625,0.115408346056938,1.3539696931839,0.0,0.725555837154388,0.0974529832601547,0.0,0.0,0.0,0.0,7.81709241867065,13.7744693756104,2.38110160827637,0.0,5.10738754272461,5.0,14.3320922851562,0.0,0.0,3.86898136138916,18.6641845703125,0.0,0.0,2.95720601081848,17.9962768554688,9.09601211547852,2.20034623146057,0.0,0.0,13.9962759017944,1.58622527122498,2.0,6.37700986862183,0.0787063166499138,0.0,0.75,-0.021764824166894,5.32368564605713,9.55102062225342,0.681880831718445,5.0,0.0,0,1.0,-0.0196638964116573,4.48148155212402,4.43315410614014,794.780578613281,0.00064987363293767,2.26843094825745,0.396014004945755,5.0,900.232055664062,0.319485425949097,1.0,0.00132326711900532,3.60758376121521,0.0,0.0,1163.80651855469,12.4071960449219,2.79330086708069,20.2299995422363,1059.57580566406,0.0765515118837357,1.44017744064331,1.37313032150269,240.0,11.3998241424561,0.185395404696465 -InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,9.0,0.0,309.803619384766,0.0,0.739198923110962,0.0,0.0,0.61237245798111,0.20412415266037,0.0,3.0,0.0,36.0,0.237170830368996,0.5,0.255516052246094,0.0,81.0,234.009994506836,0.0,0.136930644512177,0.0,0.98052477836609,0.0,0.0,0.5,0.0,0.0,5.80058479309082,10.3599882125854,0.0,1.0,2.87536883354187,0.0,9.49855613708496,5.90777826309204,0.0,1.75753450393677,9.49855613708496,3.0,0.0,0.944681644439697,9.49855613708496,7.81999111175537,0.55500340461731,0.0,0.0,9.0,0.193649172782898,0.0,4.84606504440308,0.137965649366379,3.0,1.0,-0.134289294481277,3.23205089569092,10.0,0.0559016987681389,0.0,0.0,0,0.0,0.106705017387867,7.11111116409302,2.09077024459839,405.862365722656,-0.0455887913703918,5.53086423873901,0.0,0.0,402.781585693359,0.15811388194561,0.0,-0.000863379798829556,1.65775752067566,0.0,0.0,417.742858886719,6.37712240219116,0.866025388240814,3.24000000953674,381.503784179688,0.0,0.433012694120407,0.433012694120407,138.0,0.0,0.0 -InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,3.0,0.0,49.2192535400391,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,226.020004272461,0.0,0.0,0.0,0.96907901763916,0.0,0.0,0.0,0.0,0.0,4.0685338973999,7.13445711135864,0.0,0.0,2.2304413318634,0.0,5.66446256637573,1.31037068367004,0.0,1.07716023921967,4.66446256637573,4.0,0.0,0.538580119609833,3.55346608161926,4.8284273147583,0.255833625793457,0.0,0.0,2.33209204673767,0.079056940972805,0.0,2.91421365737915,0.158862069249153,0.0,0.666666686534882,-0.0632346495985985,1.70710682868958,6.0,0.0,0.0,0.0,0,1.0,-0.0640473663806915,5.0,0.95710676908493,178.663284301758,0.0677055940032005,5.33333349227905,0.0,0.0,157.189636230469,0.0,0.0,-0.0153458695858717,0.5,0.0,0.0,123.331535339355,1.65096366405487,0.25,32.2599983215332,85.7261734008789,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,3.0,0.0,66.7220077514648,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,195.0,0.0,0.0,0.0,0.623282968997955,0.0,0.0,0.200000002980232,4.0,0.0,4.30940103530884,6.0,0.0,0.0,2.15470051765442,0.0,5.0,3.61440801620483,0.0,1.05156683921814,4.0,2.0,0.0,0.496011286973953,3.0,4.8284273147583,0.222222223877907,0.0,0.0,2.0,0.111111111938953,0.0,2.91421365737915,0.00322314188815653,0.0,0.666666686534882,-0.0013001092011109,1.70710682868958,6.0,0.0,4.0,0.0,0,0.0,-4.49999570264481e-05,5.0,0.95710676908493,230.989303588867,0.00037234285264276,5.33333349227905,0.0,0.0,201.844818115234,0.0,0.0,-0.00156657095067203,0.5,0.0,0.0,160.094619750977,3.96540641784668,0.25,0.0,112.805770874023,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,7.0,0.0,544.869812011719,0.0,1.25,0.0,6.0,2.5,3.12132024765015,0.0,0.0,0.0,46.0,3.37078642845154,0.400000005960464,2.80898880958557,0.0,74.0,639.02001953125,0.0,5.61797761917114,0.0,0.833685100078583,0.0,0.0,4.32809972763062,0.0,0.0,9.11999607086182,22.2555065155029,0.0,0.0,5.18359327316284,0.0,18.4673233032227,0.0,0.0,7.30358934402466,27.3582820892334,6.0,0.0,3.6516854763031,17.0187110900879,8.41421318054199,1.68539321422577,0.0,0.0,6.0,2.52809000015259,0.0,4.207106590271,0.0196872893720865,0.0,0.666666686534882,0.00226076738908887,5.62132024765015,10.0,0.0,0.0,0.0,0,0.0,-0.0132690677419305,2.93877553939819,1.625,909.141418457031,-0.00348744099028409,9.14285755157471,0.0,0.0,954.89501953125,4.17999362945557,0.0,0.00342542259022593,0.75,0.0,1.05999791622162,1181.5283203125,0.0,1.125,50.5999984741211,682.0400390625,0.0,1.5,0.0,127.0,0.0,0.0 -InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,23.0,1.35886800289154,1025.44458007812,0.302046418190002,2.97453165054321,,0.0,3.86205959320068,1.08377695083618,,0.0,0.16666667163372,84.0,1.09406077861786,0.5,1.00937259197235,1.0,274.0,404.040008544922,0.0518340393900871,1.07637071609497,0.0,0.782906055450439,0.091753140091896,0.0,0.0,1.0,0.200000002980232,10.203085899353,33.9744453430176,3.23105955123901,0.0,5.62592029571533,7.0,22.8997497558594,0.0,1.0,4.18271827697754,33.4674110412598,0.0,0.0,2.85997247695923,40.5122566223145,12.2507123947144,1.61584985256195,0.0,0.0,25.4959201812744,1.0370796918869,0.0,8.18587207794189,0.312301576137543,0.0,1.0,-0.11192474514246,7.17625284194946,13.4320983886719,0.493082731962204,11.0,0.0,0,,-0.0392301380634308,6.25,5.84220790863037,1053.9765625,-0.0194635111838579,3.72889423370361,0.250931710004807,0.0,1191.32189941406,0.559634625911713,5.0,-0.0845113769173622,4.33170986175537,,0.0,1552.82861328125,8.4110107421875,3.44466972351074,26.2999992370605,1411.50964355469,0.107142858207226,2.33387970924377,2.07976794242859,556.0,13.8095893859863,0.151374712586403 -InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,11.0,0.402368932962418,365.232666015625,0.142258897423744,0.95495480298996,,1.0,1.26661968231201,0.492799282073975,,3.0,0.0,48.0,0.33052721619606,0.5,0.35010626912117,1.0,129.0,566.010009765625,0.0277777779847383,0.396364331245422,0.0,0.718197047710419,0.0356793627142906,0.0,0.0,0.0,0.0,7.00807189941406,11.3599882125854,0.333333343267441,,4.17070245742798,4.0,11.1661853790283,2.05068492889404,0.0,2.845134973526,13.3323707580566,1.0,0.377964466810226,1.79872441291809,11.3323707580566,8.10444831848145,1.06520485877991,1.0,,7.16618537902832,0.76361358165741,0.0,5.3256983757019,0.0165861845016479,0.0,1.0,-0.00550848431885242,4.26812601089478,9.09090900421143,0.34436047077179,5.0,0.0,0,,-0.00387956527993083,4.79289960861206,3.10135436058044,582.018005371094,-0.000308232178213075,3.26530623435974,0.154744729399681,3.0,615.16796875,0.214076176285744,2.0,0.00419229129329324,2.11058974266052,,0.0,721.422973632812,8.56995296478271,1.79753708839417,26.0200004577637,597.119262695312,0.0,0.841260969638824,0.891010880470276,174.0,7.17834424972534,0.0833333358168602 -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%2C1-2H3,23.0,0.972706854343414,1121.29919433594,0.0721687823534012,2.9395010471344,,2.0,3.74841833114624,0.811611413955688,,3.0,0.19245009124279,80.0,0.606017112731934,0.444444447755814,0.757164776325226,1.0,249.0,990.039978027344,0.0320750139653683,0.813956320285797,0.25,0.876133561134338,0.0226804614067078,0.0,0.125,0.0,1.41421353816986,10.7184152603149,21.0978755950928,3.30192732810974,,6.05789613723755,5.0,19.9925518035889,2.84960174560547,2.0,3.74640512466431,25.5414905548096,4.0,1.83659911155701,2.42487955093384,26.3209190368652,13.3804693222046,1.59838962554932,0.0,0.0,28.0904273986816,1.00626921653748,1.0,8.6850700378418,0.562454223632812,0.0,0.800000011920929,-0.290809392929077,6.93551063537598,16.0555553436279,0.487436830997467,5.0,2.0,0,,0.122864536941051,8.99173545837402,5.28008127212524,897.025817871094,-0.390939861536026,5.68047332763672,0.267081439495087,1.0,980.922912597656,0.316138237714767,1.0,0.432518512010574,4.17203426361084,,0.0,1214.66809082031,8.42936229705811,2.80516242980957,52.5999984741211,1225.19287109375,0.0340206921100616,1.88854146003723,1.62443268299103,636.0,10.5222234725952,0.102062076330185 -InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,17.0,0.674646198749542,661.895568847656,0.0,0.866025388240814,0.0,2.0,0.81649661064148,0.577350258827209,2.0,10.0,0.0,70.0,0.16666667163372,0.466666668653488,0.176776692271233,0.0,380.0,1543.0400390625,0.0,0.16666667163372,0.142857149243355,0.64102178812027,0.0,0.0,0.0666666701436043,0.0,1.06904494762421,11.7040605545044,21.0978755950928,0.200000002980232,0.0,7.01516723632812,0.0,18.9925518035889,3.47721409797668,2.0,4.35515403747559,21.5414905548096,4.0,0.565685451030731,2.53368306159973,19.6567363739014,13.6399822235107,1.3436963558197,0.0,0.0,18.6567363739014,0.776073515415192,0.0,8.70190715789795,0.536570012569427,0.0,0.875,-0.333994030952454,6.48636436462402,18.0,0.479556053876877,0.0,2.0,0,0.0,0.121945731341839,13.4320983886719,4.24480056762695,734.391906738281,-0.032109722495079,13.2871971130371,0.251981914043427,8.0,728.161254882812,0.117851130664349,0.0,0.0332669951021671,2.75987219810486,2.0,0.0,748.130004882812,10.4985466003418,1.76585531234741,52.5999984741211,705.587524414062,0.0,0.81649661064148,1.21032977104187,859.0,5.6851863861084,0.0 -InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,6.0,0.0,206.350921630859,0.0,0.40824830532074,0.0,3.0,0.235702261328697,0.81649661064148,0.0,2.0,0.0,34.0,0.306186228990555,0.5,0.203263133764267,1.0,76.0,412.010009765625,0.0,0.101631566882133,0.0,0.80708771944046,0.0,0.0,0.721124768257141,1.0,0.0,6.3998122215271,9.77446937561035,0.25,0.0,3.2546010017395,0.0,8.33209228515625,3.12012577056885,0.0,2.52216458320618,9.66418361663818,3.0,2.68328166007996,1.04898548126221,6.33209180831909,7.27602100372314,0.564107060432434,0.0,0.0,5.33209180831909,0.245969131588936,0.0,4.1258978843689,0.127675086259842,0.0,1.0,-0.0230213887989521,3.71859741210938,9.0,0.203263133764267,2.0,2.0,0,0.0,-0.0375570096075535,4.83950614929199,1.56294882297516,382.160522460938,-0.0143013447523117,8.0,0.0,2.0,367.763519287109,0.433012694120407,0.0,0.00411556288599968,0.934347689151764,1.0,0.0,376.451599121094,2.38110160827637,0.471404522657394,17.0699996948242,265.290100097656,0.0,0.577350258827209,0.471404522657394,108.0,3.30192732810974,0.0 -InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,5.0,0.125,194.621551513672,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,428.010009765625,0.0,0.0,0.0,0.892717897891998,0.0,0.0,0.0,0.0,0.0,7.20660161972046,51.2580909729004,0.0,0.0,4.59583711624146,0.0,12.6526756286621,2.00414514541626,0.0,2.89619398117065,11.6526756286621,2.0,0.0,1.79791843891144,10.6526756286621,6.24264049530029,1.09454369544983,0.0,0.0,9.6526756286621,0.648959219455719,0.0,3.91421365737915,0.0292395427823067,0.0,0.75,-0.011964843608439,2.41421365737915,8.0,0.370495140552521,0.0,0.0,0,0.0,-0.0024591232649982,7.0,1.45710682868958,399.975402832031,-0.000189749858691357,7.19999980926514,0.24549512565136,5.0,363.579956054688,0.0,0.0,-5.97926509726676e-06,0.853553414344788,0.0,0.0,308.427764892578,7.47342491149902,0.478553384542465,0.0,251.769500732422,0.0,0.0,0.25,84.0,0.0,0.0 -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%2C1H3,16.0,0.773894667625427,662.081115722656,0.142258897423744,0.95495480298996,,1.0,1.23672640323639,0.492799282073975,,8.0,0.0,68.0,0.305482387542725,0.461538463830948,0.330354064702988,1.0,317.0,1360.01000976562,0.0277777779847383,0.346936464309692,0.0,0.906186699867249,0.0320644564926624,0.0,0.0,0.0,0.0,10.4134693145752,16.7744693756104,0.333333343267441,0.0,6.6056342124939,4.0,16.3320922851562,2.26545667648315,0.0,4.53776741027832,18.6641845703125,1.0,0.19245009124279,3.00534558296204,16.6641845703125,11.6399822235107,1.94884550571442,0.0,0.0,12.3320922851562,1.31613290309906,0.0,7.8256983757019,0.0561558976769447,0.0,0.857142865657806,-0.0182656440883875,6.03589296340942,14.0625,0.758106887340546,5.0,0.0,0,,-0.0116285877302289,9.0740737915039,4.35135412216187,844.865783691406,-0.000778372399508953,7.05817174911499,0.455994307994843,8.0,878.37109375,0.192386731505394,2.0,0.0079177813604474,3.00790977478027,,0.0,980.807983398438,18.6067581176758,2.36682486534119,20.2299995422363,870.217651367188,0.0,0.841260969638824,1.34950733184814,594.0,7.14251279830933,0.0833333358168602 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,12.0,0.34104311466217,362.627777099609,0.142258897423744,1.66298806667328,,1.0,2.23812651634216,0.810617208480835,,0.0,0.117851130664349,50.0,0.28908109664917,0.5,0.329144209623337,0.0,101.0,290.029998779297,0.0277777779847383,0.328480511903763,0.200000002980232,0.89695554971695,0.0248451996594667,0.0,0.0,0.0,0.0,6.15104198455811,12.9089260101318,1.65096366405487,,3.22177743911743,4.0,11.9965543746948,0.80820620059967,1.0,2.1477313041687,16.0482978820801,1.0,1.31037068367004,1.16398668289185,13.8821125030518,8.26758480072021,0.733024716377258,0.0,,10.494553565979,0.436364114284515,0.0,5.19837713241577,0.193338453769684,0.0,1.0,-0.0884026512503624,4.65136957168579,9.09090900421143,0.130977600812912,6.0,1.0,0,,-0.0306450296193361,4.13265323638916,3.06327271461487,499.414001464844,0.0540235042572021,2.84444451332092,0.0515258498489857,0.0,540.00927734375,0.229099437594414,2.0,-0.0462022200226784,2.34871697425842,,0.0,664.541748046875,3.96540641784668,1.79927670955658,52.8199996948242,555.12841796875,0.0166666675359011,1.23429620265961,0.694305300712585,158.0,5.02304172515869,0.0833333358168602 -InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,38.0709648132324,0.0,0.288675129413605,0.0,2.0,0.0,0.40824830532074,0.0,1.0,0.0,20.0,0.235702261328697,0.5,0.096225045621395,0.0,31.0,195.009994506836,0.0,0.0,0.0,0.706087470054626,0.0,0.0,0.5,1.0,0.0,4.27005577087402,6.77446889877319,0.0,0.0,2.20689940452576,0.0,5.33209180831909,1.63299322128296,1.0,1.79621577262878,5.33209180831909,2.0,2.0,0.56762957572937,3.33209204673767,4.99156379699707,0.19245009124279,0.0,0.0,2.66418385505676,0.0,1.0,2.77005553245544,0.132057368755341,0.0,1.0,-0.0442985966801643,2.18252205848694,6.0,0.0,0.0,0.0,0,0.0,-0.0193438325077295,3.20000004768372,0.866025388240814,191.229797363281,-0.00210653175599873,5.33333349227905,0.0,1.0,175.201019287109,0.40824830532074,0.0,-0.000279725209111348,0.577350258827209,1.0,0.0,160.587356567383,1.0,0.0,17.0699996948242,80.716552734375,0.0,0.288675129413605,0.0,32.0,1.41421353816986,0.0 -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-,27.0,1.91190683841705,1232.630859375,0.369226783514023,3.40674638748169,,0.0,3.89488863945007,0.939826428890228,,6.0,0.201184466481209,106.0,0.795466125011444,0.461538463830948,1.01061379909515,1.0,479.0,1344.0400390625,0.137133896350861,0.995388627052307,0.0,0.93906682729721,0.101206243038177,0.0,0.0,4.0,0.210818514227867,11.9560508728027,23.6833953857422,1.74020218849182,1.0,7.36116933822632,3.0,25.1590156555176,0.0,1.0,5.21687841415405,33.4869499206543,2.0,0.0,3.70294976234436,29.6570148468018,14.4933528900146,2.54104065895081,0.0,0.0,23.1587371826172,1.67231631278992,0.0,10.3264999389648,0.496383905410767,0.0,0.857142865657806,-0.367459028959274,8.78997230529785,15.8790168762207,0.74518209695816,9.0,1.0,0,,0.152542471885681,8.0222225189209,7.37469148635864,1235.34497070312,-0.0262532401829958,4.48753452301025,0.430970817804337,3.0,1390.98779296875,0.378584206104279,3.0,-0.00626372825354338,5.90017509460449,,0.0,1784.51037597656,18.127649307251,4.36853170394897,38.7700004577637,1595.63342285156,0.0402412042021751,2.34792923927307,2.67214632034302,1131.0,13.060170173645,0.336770117282867 -InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,19.0,0.641010880470276,591.192504882812,0.173406690359116,3.18009567260742,,2.0,3.91641092300415,0.742575824260712,,0.0,0.164266422390938,60.0,0.56430584192276,0.428571432828903,0.662814736366272,1.0,131.0,373.040008544922,0.020833333954215,0.652977764606476,0.25,0.791323781013489,0.0383554250001907,0.0,0.16666667163372,1.0,0.903602004051208,7.4040093421936,16.0978755950928,3.53277564048767,,3.62742948532104,2.0,14.9925518035889,1.55976951122284,1.0,2.38030982017517,19.3246440887451,0.0,2.39767932891846,1.66720950603485,22.3209190368652,9.8449354171753,0.992534101009369,0.0,,21.5328044891357,0.580881655216217,0.0,6.22307538986206,0.506510674953461,0.0,0.75,-0.212684229016304,4.96339273452759,11.0769233703613,0.249732464551926,5.0,0.0,0,,0.010284423828125,5.02422142028809,4.25073385238647,595.540466308594,-0.296291530132294,2.47933888435364,0.0942435786128044,0.0,670.293884277344,0.263685464859009,4.0,0.44714629650116,3.40281295776367,,0.0,884.554748535156,1.14471423625946,2.31909418106079,55.7599983215332,867.864990234375,0.035644244402647,1.91646718978882,1.27050149440765,238.0,7.06555128097534,0.0555555559694767 -InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,12.0,0.240562617778778,187.234619140625,0.131445854902267,2.17455840110779,0.0,0.0,2.13370633125305,0.705118358135223,0.0,0.0,0.232307806611061,46.0,0.251223921775818,0.400000005960464,0.252108752727509,0.0,76.0,106.050003051758,0.0215165745466948,0.190256372094154,0.94494080543518,0.56652957201004,0.0192450098693371,0.0,0.0,0.0,0.0,4.89018821716309,13.0433835983276,1.0,0.0,2.49950957298279,3.0,11.9375801086426,0.0,0.0,1.60324442386627,15.9613809585571,2.0,0.0,0.939016819000244,15.7086954116821,7.56047773361206,0.529153943061829,0.0,1.0,11.3755836486816,0.263418287038803,0.0,4.71521425247192,0.2427788823843,0.0,0.666666686534882,-0.0477595590054989,4.16961240768433,8.10000038146973,0.0717717111110687,0.0,0.0,0,1.0,-0.119515009224415,3.40828394889832,3.03412985801697,344.152435302734,0.0470188111066818,1.99111115932465,0.0200167987495661,3.0,378.235931396484,0.151817515492439,2.0,0.0045747053809464,2.33534574508667,2.0,0.0,468.666900634766,2.38110160827637,1.34171581268311,78.9400024414062,383.856811523438,0.0212432779371738,1.49826681613922,0.565641164779663,114.0,2.94168281555176,0.0833333358168602 -InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,17.0,0.961336851119995,662.014221191406,0.214427679777145,1.74684321880341,,0.0,2.01040077209473,0.696923434734344,,1.0,0.0,72.0,0.409280300140381,0.444444447755814,0.462231695652008,1.0,229.0,631.02001953125,0.0598527938127518,0.433283030986786,0.0,0.91248744726181,0.0500581972301006,0.0,0.0,0.0,0.0,8.3888578414917,16.1344566345215,0.965489387512207,,4.86707878112793,9.0,16.8303699493408,0.0,0.0,3.34676361083984,21.3286457061768,1.0,0.0,2.10641884803772,18.660737991333,10.5102252960205,1.34523582458496,1.0,,13.7159271240234,0.853196442127228,0.0,7.34333658218384,0.163337916135788,0.0,0.800000011920929,-0.084105484187603,6.21918916702271,11.484375,0.344421952962875,11.0,0.0,0,,-0.00287097902037203,5.91499996185303,4.75290632247925,813.228393554688,-0.018313929438591,3.81096410751343,0.178317874670029,0.0,893.828674316406,0.282117545604706,3.0,0.0390456914901733,3.76913380622864,,0.0,1101.30541992188,13.0774021148682,2.87761092185974,35.25,936.406616210938,0.0,1.21032977104187,1.5170863866806,412.0,10.4424104690552,0.185395404696465 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,10.0,0.426776707172394,432.689544677734,0.0,0.0,0.0,2.0,0.0,0.0,0.0,10.0,0.0,46.0,0.0,0.5,0.0,0.0,216.0,1365.01000976562,0.0,0.0,0.0,0.634812712669373,0.0,0.0,0.0833333358168602,0.0,0.0,9.5710678100586,13.3599882125854,0.0,0.0,6.12132024765015,0.0,12.3323707580566,4.15651702880859,0.0,3.87132024765015,11.3323707580566,4.0,0.0,2.41421365737915,10.3323707580566,9.7781744003296,1.47855341434479,0.0,0.0,9.33237075805664,0.883883476257324,0.0,6.41421365737915,0.0639917030930519,0.0,1.0,-0.0352888740599155,4.1819806098938,13.0,0.489276707172394,0.0,0.0,0,0.0,-7.01408644090407e-05,12.0,2.70710682868958,607.655700683594,0.00270004174672067,12.0,0.301776707172394,8.0,579.352478027344,0.0,0.0,0.000595284102018923,1.73743689060211,0.0,0.0,536.286193847656,13.4067392349243,1.10355341434479,12.0299997329712,486.080657958984,0.0,0.0,0.691941738128662,364.0,0.0,0.0 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,0.31856843829155,389.864227294922,0.0,1.55556845664978,0.0,4.0,0.837906002998352,1.49578189849854,1.0,0.0,0.0,50.0,1.82388865947723,0.5,1.03849744796753,0.0,135.0,493.049987792969,0.0,0.300362586975098,0.0,0.793936967849731,0.0,0.0,1.37001347541809,1.0,0.5,8.55198383331299,20.3966674804688,0.0,0.0,4.66511678695679,0.0,16.0557765960693,1.43721640110016,1.0,4.09999752044678,21.5552196502686,2.0,0.961124539375305,2.37295699119568,16.3555641174316,9.61288452148438,0.442390441894531,0.0,0.0,12.0512313842773,0.196669667959213,0.0,5.51516723632812,0.290997445583344,0.0,1.0,-0.213393092155457,4.92341566085815,12.0,0.120067939162254,0.0,1.0,0,1.0,0.0626395270228386,5.61224508285522,3.20450711250305,637.70361328125,0.0446662381291389,6.25,0.0668714940547943,0.0,651.527893066406,1.64897918701172,0.0,-0.0251282285898924,1.30997800827026,0.0,0.353553384542465,762.169738769531,0.0,0.719861328601837,79.4800033569336,582.986389160156,0.0,1.94990611076355,0.615999102592468,233.0,0.333333343267441,0.0 -InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,6.0,0.20412415266037,193.842208862305,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,5.0,0.0,32.0,0.102062076330185,0.428571432828903,0.0721687823534012,0.0,87.0,504.010009765625,0.0,0.0510310381650925,0.0,0.780838012695312,0.0,0.0,0.142857149243355,0.0,0.0,6.44378232955933,9.77446937561035,0.0,0.0,3.76478433609009,0.0,8.33209228515625,3.20884418487549,0.0,2.51267528533936,8.66418361663818,2.0,0.81649661064148,1.38239216804504,6.33209180831909,7.11288404464722,0.800722181797028,0.0,0.0,5.33209180831909,0.441196084022522,0.0,4.27005577087402,0.121041655540466,0.0,0.75,-0.0234891343861818,3.24318218231201,9.0,0.212861090898514,1.0,1.0,0,0.0,-0.0351925380527973,6.125,1.63502776622772,354.655151367188,-0.00172985868994147,8.0,0.124472737312317,5.0,335.078582763672,0.144337564706802,0.0,-0.000106062878330704,0.979362547397614,1.0,0.0,317.03271484375,5.67623996734619,0.567513883113861,17.0699996948242,245.973724365234,0.0,0.288675129413605,0.306186228990555,114.0,1.91925978660583,0.0 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,20.0,0.0,0.0,0.0,0.0,20.0,149.009994506836,0.0,0.0,0.0,0.294995725154877,0.0,0.0,0.0,0.0,0.0,3.23667550086975,5.77446889877319,0.0,0.0,2.0773503780365,0.0,5.66418409347534,0.0,0.0,1.31947922706604,5.66418409347534,2.0,0.0,0.82735025882721,0.0,3.5355339050293,0.510310351848602,0.0,0.0,0.0,0.0,0.0,2.5,0.168022021651268,0.0,0.0,-0.0895852074027061,1.76776695251465,3.20000004768372,0.0,0.0,0.0,0,0.0,0.00557419145479798,1.44000005722046,1.25,150.798736572266,0.0,0.639999985694885,0.0,2.0,150.494125366211,0.0,0.0,0.0,0.883883476257324,0.0,0.0,150.034713745117,4.24264049530029,0.0,9.22999954223633,0.0,0.0,0.0,0.0,15.0,0.0,0.0 -InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,9.0,0.364276707172394,555.460754394531,0.0,0.0,0.0,2.0,0.0,0.0,0.0,8.0,0.0,42.0,0.0,0.454545468091965,0.0,0.0,182.0,957.02001953125,0.0,0.0,0.0,0.724383890628815,0.0,0.0,0.090909093618393,0.0,0.0,10.1063442230225,24.2555065155029,0.0,0.0,7.37831497192383,0.0,17.6791400909424,3.60309743881226,0.0,5.38134145736694,16.6791400909424,6.0,0.0,4.07282114028931,15.6791410446167,9.0710678100586,2.70314264297485,0.0,0.0,11.3395700454712,1.85339784622192,0.0,5.91421365737915,0.0531855337321758,0.0,0.833333313465118,-0.029333308339119,3.82842707633972,12.0,1.2695289850235,0.0,0.0,0,0.0,0.00139558664523065,11.0,2.45710682868958,812.207763671875,0.0023224176838994,11.1111106872559,0.868686199188232,4.0,775.087524414062,0.0,0.0,-0.0143098924309015,1.56066012382507,0.0,0.0,714.576721191406,8.88671493530273,0.978553414344788,50.5999984741211,635.462036132812,0.0,0.0,0.603553414344788,286.0,0.0,0.0 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,5.0,0.125,110.238548278809,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,169.020004272461,0.0,0.0,0.0,0.705347180366516,0.0,0.0,0.0,0.0,0.0,4.72285413742065,8.7199764251709,0.0,0.0,2.65432047843933,0.0,7.33237028121948,0.0,0.0,1.52333450317383,6.33237028121948,0.0,0.0,0.827160179615021,5.33237028121948,6.24264049530029,0.408113896846771,0.0,0.0,4.33237028121948,0.174303397536278,0.0,3.91421365737915,0.197031334042549,0.0,0.75,-0.0318293534219265,2.41421365737915,8.0,0.0559016987681389,0.0,0.0,0,0.0,-0.0521659031510353,7.0,1.45710682868958,244.528839111328,0.00860859267413616,7.19999980926514,0.0125000001862645,4.0,227.976898193359,0.0,0.0,0.0197225213050842,0.853553414344788,0.0,0.0,196.422775268555,7.47342491149902,0.478553384542465,47.5800018310547,154.321517944336,0.0,0.0,0.25,84.0,0.0,0.0 -InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,7.0,0.0,120.459175109863,0.288675129413605,1.74368977546692,0.0,0.0,1.61931610107422,0.760079681873322,0.0,0.0,0.16666667163372,38.0,2.31833243370056,0.25,2.97789216041565,0.0,51.0,113.050003051758,0.283473342657089,4.05593919754028,0.0,0.286864817142487,0.556730628013611,0.0,0.0,0.0,0.0,8.62393379211426,138.494247436523,1.88988161087036,0.0,4.88971424102783,0.0,25.622766494751,0.0,0.0,4.38809823989868,50.0307159423828,2.0,0.0,3.69212532043457,86.3852996826172,6.14626455307007,2.60953259468079,0.0,0.0,88.5161819458008,1.30925416946411,3.0,3.69837737083435,0.226065590977669,0.0,0.333333343267441,-0.172798112034798,3.5311439037323,6.125,0.185576871037483,0.0,0.0,0,0.0,0.0812896341085434,2.08264470100403,2.51971244812012,740.877014160156,-0.0416566878557205,1.25,0.0,0.0,814.04443359375,0.938127040863037,0.0,0.0201323684304953,1.83019411563873,0.0,0.0,1034.06103515625,0.0,0.849515795707703,25.7800006866455,557.648315429688,0.321428567171097,1.41023671627045,0.096225045621395,59.0,0.0,0.288675129413605 -InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,18.0,1.06531405448914,640.563598632812,0.284517794847488,1.96420383453369,,0.0,2.76322031021118,0.98559856414795,1.0,0.0,0.0,74.0,0.397308826446533,0.5,0.416819870471954,0.0,240.0,466.029998779297,0.0555555559694767,0.447082191705704,0.100000001490116,0.746359705924988,0.0475256592035294,0.0,0.0,0.0,0.400000005960464,7.92147779464722,17.3234062194824,1.53261888027191,0.0,4.49819612503052,8.0,17.3283672332764,0.0,0.0,3.0898642539978,23.6567363739014,0.0,0.0,1.90914392471313,20.6567363739014,10.6733617782593,1.16444194316864,0.0,0.0,13.3283681869507,0.784001350402832,0.0,7.23718357086182,0.227745860815048,0.0,1.0,-0.081594318151474,6.48749780654907,11.484375,0.28869241476059,12.0,0.0,0,2.0,-0.0167389214038849,5.36507940292358,4.93752384185791,757.068176269531,-0.0170879382640123,3.5,0.14853872358799,0.0,845.770385742188,0.285153955221176,4.0,-0.103683143854141,3.60103964805603,0.0,0.0,1080.40161132812,8.69190216064453,3.21497464179993,49.689998626709,928.997131347656,0.0,1.62954914569855,1.65425360202789,404.0,12.3619976043701,0.16666667163372 -InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,10.0,0.176776692271233,142.357681274414,0.142258897423744,1.40829122066498,,0.0,1.30473780632019,0.402368932962418,,0.0,0.117851130664349,40.0,0.279316931962967,0.400000005960464,0.260628938674927,1.0,67.0,153.020004272461,0.0277777779847383,0.203779503703117,0.25,0.569608628749847,0.0284601077437401,0.0,0.0,1.0,0.0,4.74221324920654,10.5489377975464,1.0,,2.5753345489502,4.0,9.66418361663818,0.0,1.0,1.67666685581207,11.9962759017944,0.0,0.0,1.06372153759003,11.6604595184326,6.69023466110229,0.587186932563782,0.0,,6.77074480056763,0.315203547477722,0.0,4.3425350189209,0.196223646402359,0.0,0.666666686534882,-0.0632289424538612,3.43006896972656,7.11111116409302,0.0813550129532814,5.0,0.0,0,,-0.00166911992710084,3.23966932296753,2.81349611282349,374.6103515625,-0.0791966766119003,1.70414197444916,0.0202667620033026,0.0,405.678802490234,0.147883057594299,2.0,0.0466096736490726,1.99955224990845,,0.0,487.115997314453,5.08567523956299,1.20977282524109,37.2999992370605,380.551849365234,0.0215165745466948,1.06903564929962,0.469913214445114,86.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,12.0,0.212378948926926,294.087585449219,0.184195280075073,1.83720648288727,,0.0,2.34755921363831,0.6910440325737,,0.0,0.117851130664349,46.0,0.625516712665558,0.400000005960464,0.689043164253235,1.0,80.0,135.029998779297,0.0240562614053488,0.780669569969177,0.25,0.545226752758026,0.0718927383422852,0.0,0.0,1.0,0.0,6.62882375717163,54.8070297241211,1.65096366405487,,3.46799850463867,3.0,16.3168601989746,0.0,1.0,2.73666429519653,25.3016262054443,0.0,0.0,1.60979604721069,24.9658107757568,7.56047773361206,0.998562455177307,0.0,,20.0760955810547,0.642663598060608,0.0,4.73638200759888,0.211717575788498,0.0,0.666666686534882,-0.0657668933272362,4.06383609771729,8.10000038146973,0.212192192673683,5.0,0.0,0,,0.00831478927284479,3.40828394889832,3.14904141426086,563.718017578125,-0.0708924755454063,1.99111115932465,0.036839447915554,0.0,617.113403320312,0.475209891796112,3.0,-0.0199925117194653,2.21913194656372,,0.0,767.8984375,2.62074136734009,1.67126762866974,37.2999992370605,623.418884277344,0.0215165745466948,1.4182003736496,0.587806642055511,115.0,7.48569059371948,0.0680413842201233 -InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,9.0,0.0,276.602081298828,0.0,1.27312934398651,0.0,3.0,1.39384686946869,1.61535501480103,0.0,2.0,0.0,42.0,0.793635547161102,0.5,0.519319832324982,0.0,83.0,535.010009765625,0.0,0.71161824464798,0.0,0.710581958293915,0.0,0.0,1.43247032165527,0.0,0.0,7.01612758636475,10.7744693756104,0.0,0.0,3.67878413200378,0.0,9.33209228515625,4.49915361404419,0.0,3.3507137298584,12.9962759017944,3.0,1.89148318767548,1.51944065093994,9.66418361663818,8.19867038726807,0.64190000295639,0.0,0.0,6.33209180831909,0.603778839111328,1.0,4.47716236114502,0.0844341218471527,1.0,1.0,-0.0301464945077896,4.45028877258301,10.0,0.0833333358168602,0.0,0.0,0,1.0,-0.0126842586323619,4.0,2.35557126998901,459.172515869141,0.000686282524839044,5.53086423873901,0.0,2.0,467.463012695312,0.933999180793762,0.0,-7.02377146808431e-05,0.856189012527466,0.0,0.079056940972805,549.5869140625,1.65096366405487,0.883536458015442,20.2299995422363,396.225341796875,0.0,1.74578189849854,0.20412415266037,131.0,1.5,0.0 -InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,7.0,0.0,75.1603927612305,0.16666667163372,0.760079681873322,,1.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.278516381978989,0.400000005960464,0.219658941030502,1.0,58.0,200.009994506836,0.0277777779847383,0.246867805719376,0.0,0.709857225418091,0.0402003787457943,0.0,0.0,0.0,0.0,4.75661468505859,8.77446937561035,0.333333343267441,,2.54497408866882,4.0,8.33209228515625,1.63299322128296,0.0,1.83554911613464,10.6641836166382,1.0,1.0,1.03397142887115,7.66418409347534,5.98312759399414,0.544763445854187,,,2.33209204673767,0.380460470914841,0.0,3.78769373893738,0.0563906729221344,0.0,0.666666686534882,-0.0184875503182411,3.3650438785553,6.125,0.0804007574915886,5.0,0.0,0,,-0.0115306871011853,2.51999998092651,2.30453038215637,349.810272216797,-0.000449547660537064,1.79999995231628,0.0,0.0,369.928619384766,0.241202265024185,2.0,0.00821309071034193,1.4267463684082,,0.0,438.293243408203,3.30192732810974,1.30473780632019,20.2299995422363,290.995086669922,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,10.0,0.176776692271233,161.649627685547,0.142258897423744,1.40829122066498,,1.0,1.30473780632019,0.402368932962418,,0.0,0.117851130664349,40.0,0.463579058647156,0.400000005960464,0.431221038103104,2.0,67.0,217.009994506836,0.0277777779847383,0.348336428403854,0.0,0.574230194091797,0.0438152849674225,0.0,0.0,1.0,0.0,5.29499959945679,9.77446937561035,1.0,,2.85172772407532,4.0,9.33209228515625,1.70639371871948,1.0,1.97443914413452,11.3320922851562,1.0,1.41421353816986,1.31542837619781,10.6641836166382,6.69023466110229,0.719017624855042,0.0,,5.99627590179443,0.372509866952896,0.0,4.3425350189209,0.138233870267868,0.0,0.666666686534882,-0.0584898926317692,3.43006896972656,7.11111116409302,0.112065367400646,4.0,0.0,0,,-0.0137306666001678,3.23966932296753,2.81349611282349,421.653839111328,0.0108015416190028,1.70414197444916,0.0291320774704218,0.0,454.935119628906,0.227670907974243,2.0,-0.00779237831011415,1.99955224990845,,0.0,549.718139648438,5.08567523956299,1.20977282524109,17.0699996948242,432.431579589844,0.0481125228106976,1.06903564929962,0.469913214445114,86.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,13.0,0.396574229001999,337.951782226562,0.131445854902267,1.6887115240097,,1.0,1.85322630405426,0.6910440325737,,0.0,0.117851130664349,50.0,0.472263514995575,0.428571432828903,0.436471730470657,1.0,113.0,214.029998779297,0.0277777779847383,0.440813153982162,0.0,0.901446044445038,0.0453859269618988,0.0,0.0,0.0,0.5,6.75979089736938,20.2616920471191,1.31037068367004,,3.45481038093567,4.0,13.9480133056641,0.894427180290222,1.0,2.43491053581238,19.3421268463135,0.0,0.908560276031494,1.51729559898376,18.5639343261719,8.26758480072021,0.829810678958893,0.0,,11.2801055908203,0.554462015628815,0.0,5.23638200759888,0.305643141269684,0.0,0.75,-0.206847339868546,4.40548419952393,9.09090900421143,0.241227939724922,5.0,1.0,0,,0.0992873162031174,4.13265323638916,3.509202003479,539.812255859375,-0.0288956817239523,2.5,0.0808981508016586,0.0,587.377868652344,0.313982248306274,2.0,0.000288777780951932,2.18823194503784,,0.0,724.135009765625,3.30192732810974,1.62847018241882,26.2999992370605,607.418395996094,0.0138888889923692,1.49750399589539,0.95981514453888,160.0,7.06555128097534,0.0833333358168602 -InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,11.0,0.461675941944122,347.950439453125,0.0721687823534012,1.18986868858337,0.0,1.0,0.985059142112732,0.773159742355347,2.0,4.0,0.235702261328697,54.0,0.459708988666534,0.428571432828903,0.387211829423904,1.0,136.0,544.030029296875,0.0589255653321743,0.202289432287216,0.0,0.813347935676575,0.0240562614053488,0.0,0.5,0.0,0.63245552778244,7.33762884140015,14.3234071731567,1.31037068367004,0.0,4.14135074615479,0.0,13.6604595184326,1.36611783504486,2.0,3.01381969451904,17.7670211791992,3.0,2.78495335578918,1.77277231216431,13.7670211791992,8.97469139099121,1.06761682033539,0.0,0.0,9.32836818695068,0.432068049907684,1.0,5.69837713241577,0.445106387138367,0.0,0.75,-0.265867084264755,4.94913339614868,10.0833330154419,0.233612984418869,0.0,2.0,1,0.0,0.0227506589144468,4.88888883590698,3.64307284355164,506.88427734375,0.107959978282452,3.515625,0.122363425791264,3.0,537.266418457031,0.336294502019882,0.0,-0.170092031359673,2.1309654712677,1.0,0.0,638.505493164062,3.30192732810974,1.13915002346039,35.5299987792969,443.938842773438,0.0294627826660872,1.64011943340302,0.797245919704437,223.0,4.06965494155884,0.102062076330185 -InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,20.0,0.525238394737244,511.052795410156,0.141345784068108,4.18998670578003,,0.0,6.80650806427002,2.24196767807007,,0.0,0.537748694419861,70.0,0.587254524230957,0.5,0.663491129875183,1.0,126.0,142.070007324219,0.0240562614053488,0.681526958942413,0.721124768257141,0.745844066143036,0.0335447043180466,0.0,0.0,0.0,0.0,6.57686805725098,21.1895275115967,1.65096366405487,,3.36734247207642,3.0,17.350564956665,0.0,0.0,2.45632076263428,29.686695098877,1.0,0.0,1.48223352432251,25.981819152832,10.930721282959,0.910287320613861,0.0,,27.8475952148438,0.5373694896698,0.0,6.32038593292236,0.381280779838562,0.0,1.0,-0.168750241398811,6.79861450195312,12.0714282989502,0.185482487082481,5.0,0.0,0,,0.113098442554474,4.24489784240723,4.13460493087769,487.724243164062,-0.028072252869606,2.99432897567749,0.0607890188694,0.0,563.487915039062,0.382662236690521,3.0,-0.317457616329193,3.19801902770996,,0.0134987309575081,772.481567382812,1.65096366405487,2.78661441802979,54.3699989318848,713.579223632812,0.0603216663002968,3.01694202423096,1.2486971616745,279.0,5.85380077362061,0.0680413842201233 -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-1,12.0,0.240562617778778,226.817337036133,0.131445854902267,2.17455840110779,,0.0,2.13370633125305,0.705118358135223,,0.0,0.232307806611061,46.0,0.19424507021904,0.999000012874603,0.171847939491272,0.0,-1474836480.0,115.040000915527,0.0277777779847383,0.1283198595047,0.94494080543518,,0.0138888889923692,0.0,0.0,0.0,0.0,4.66486310958862,15.9871921539307,2.38110160827637,,2.50508117675781,4.0,10.9962759017944,0.0,1.0,1.58139872550964,15.1028366088867,0.0,0.0,0.939471364021301,14.3246440887451,7.56047773361206,0.526366531848907,0.0,,11.2093982696533,0.295303374528885,0.0,4.71521425247192,0.359296292066574,0.0,999.0009765625,-0.113232351839542,4.16961240768433,11.0,0.0721198245882988,0.0,1.0,0,,0.0085165724158287,4.79289960861206,3.03412985801697,400.765594482422,-0.186019986867905,2.84444451332092,0.0237628296017647,5.0,440.647491455078,0.1178123280406,2.0,0.112789168953896,2.33534574508667,,0.0,547.607177734375,3.96540641784668,1.34171581268311,60.3600006103516,451.277282714844,0.0131761571392417,1.49826681613922,0.565641164779663,10000000000.0,5.55315780639648,0.0833333358168602 -InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,4.0,0.0,33.2800483703613,0.0,0.288675129413605,0.0,0.0,0.0,0.288675129413605,0.0,2.0,0.0,20.0,1.36700749397278,0.5,0.497954994440079,0.0,29.0,91.0299987792969,0.0,0.0,0.0,0.521568953990936,0.0,0.0,0.0,0.0,0.0,6.36669921875,93.2906494140625,0.0,0.0,3.65534782409668,0.0,16.6374435424805,0.0,0.0,2.87660050392151,22.2901191711426,2.0,0.0,2.62928676605225,61.1048355102539,4.99156379699707,0.253546267747879,0.0,0.0,8.86197566986084,0.0,1.0,2.80806040763855,0.159825444221497,0.0,1.0,-0.0318429954349995,1.92166829109192,6.0,0.0,0.0,0.0,0,1.0,-0.0662257596850395,3.20000004768372,1.39384686946869,364.503234863281,-0.0101871890947223,3.0,0.0,1.0,339.024841308594,0.566946685314178,0.0,0.0283432155847549,0.288675129413605,0.0,0.0,306.55859375,0.5,0.0,20.2299995422363,180.809051513672,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,0.0,0.0,0.0,0.577350258827209,5.0,0.0,0.0,1.65470051765442,0.0,0.0,0.866025388240814,30.0,3.78763914108276,0.333333343267441,0.954395353794098,0.0,29.0,7.05000019073486,0.0,0.0,0.0,0.597106635570526,0.0,0.0,0.0,0.0,0.0,6.74681758880615,45.5637664794922,0.0,0.0,3.29882264137268,0.0,15.7586870193481,0.0,0.0,4.30751323699951,49.6097030639648,2.0,0.0,2.22692251205444,52.2765197753906,6.07735013961792,0.0,0.0,0.0,0.0,0.0,1.0,2.94337558746338,0.249357908964157,0.0,0.5,-0.0902454033493996,3.52072596549988,7.0,0.0,0.0,0.0,0,0.0,-0.121731474995613,1.85185182094574,1.73205077648163,522.301208496094,0.0872979238629341,2.66666674613953,0.0,0.0,541.497863769531,2.21354651451111,0.0,0.0,0.0,0.0,0.420848786830902,628.735656738281,0.0,0.0,0.0,319.885223388672,1.43159306049347,2.5980761051178,0.0,42.0,0.0,0.0 -InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,9.0,0.117851130664349,163.543014526367,0.142258897423744,0.937443673610687,,1.0,1.06903564929962,0.492799282073975,,1.0,0.0,40.0,0.340000182390213,0.5,0.311286211013794,1.0,77.0,289.010009765625,0.0277777779847383,0.257157266139984,0.0,0.820757329463959,0.0320644564926624,0.0,0.0,0.0,0.0,5.46372127532959,9.77446937561035,0.333333343267441,,3.1056342124939,4.0,9.33209228515625,1.85053586959839,0.0,2.02000045776367,11.6641836166382,1.0,0.63245552778244,1.34458863735199,9.66418361663818,6.69023466110229,0.731650173664093,0.0,,4.33209180831909,0.448296964168549,0.0,4.3256983757019,0.056159932166338,0.0,1.0,-0.0182580482214689,3.53414583206177,7.11111116409302,0.184874922037125,5.0,0.0,0,,-0.0116461254656315,3.23966932296753,2.7127788066864,420.4736328125,-0.000771599356085062,2.0,0.039283711463213,1.0,446.806182861328,0.192386731505394,2.0,0.00794073846191168,1.73736357688904,,0.0,530.289916992188,4.88359355926514,1.37377345561981,20.2299995422363,405.135162353516,0.0,0.901047587394714,0.686886727809906,90.0,6.59753942489624,0.0833333358168602 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,15.0,0.810480415821075,431.436798095703,0.27130451798439,2.34362530708313,0.0,0.0,3.03280854225159,0.538451671600342,0.0,0.0,0.164266422390938,56.0,0.491756230592728,0.400000005960464,0.650328814983368,2.0,99.0,290.010009765625,0.0518340393900871,0.681792080402374,0.0,0.852088451385498,0.068462461233139,0.0,0.0,0.0,0.0,5.98866558074951,11.7744693756104,2.38110160827637,0.0,3.54497408866882,7.0,12.3320922851562,0.0,0.0,2.49827432632446,16.6641845703125,0.0,0.0,1.76662147045135,15.9962759017944,7.68179845809937,1.20831203460693,0.0,0.0,9.99627590179443,0.781921207904816,0.0,5.37700986862183,0.0548681356012821,0.0,0.666666686534882,-0.0177934989333153,4.61657905578613,7.63888883590698,0.333568274974823,8.0,0.0,0,1.0,-0.00858565140515566,3.1640625,3.93315386772156,626.8232421875,-0.0010085750836879,1.451247215271,0.164222106337547,0.0,718.60205078125,0.220051839947701,1.0,-4.61583003925625e-05,3.25998306274414,0.0,0.0,954.6337890625,8.73702907562256,2.51337766647339,20.2299995422363,833.53857421875,0.0426901616156101,1.44017744064331,1.37143313884735,140.0,10.127366065979,0.151374712586403 -InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,2.0,0.0,16.8470191955566,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,61.0099983215332,0.0,0.0,0.0,0.551418423652649,0.0,0.0,0.0,1.0,0.0,2.93877744674683,5.35998821258545,0.0,0.0,1.39365673065186,0.0,4.16618537902832,1.65096366405487,1.0,0.650913178920746,3.16618514060974,0.0,0.0,0.2356246560812,2.16618514060974,4.12132024765015,0.0645497217774391,0.0,0.0,1.16618525981903,0.0,0.0,2.41421365737915,0.10608883947134,0.0,1.0,-0.0167555343359709,1.35355341434479,5.0,0.0,1.0,0.0,1,0.0,-0.0390853472054005,4.0,0.70710676908493,128.36474609375,0.00180173292756081,4.0,0.0,1.0,108.484382629395,0.0,0.0,0.000994729925878346,0.353553384542465,0.0,0.0,77.774055480957,2.38110160827637,0.0,23.7900009155273,43.5082511901855,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,15.0,0.534517824649811,325.811096191406,0.100592233240604,2.58978915214539,,0.0,3.20201301574707,1.71448707580566,,0.0,0.433012694120407,58.0,0.435035198926926,0.5,0.417628526687622,2.0,112.0,124.040000915527,0.0277777779847383,0.395844787359238,0.0,0.771942436695099,0.0277777779847383,0.0,0.0,0.0,0.0,5.89050817489624,16.8661212921143,0.5,,3.11192059516907,4.0,13.9115409851074,0.0,0.0,2.1903669834137,23.4176731109619,1.0,0.0,1.31899738311768,18.8230819702148,9.19023418426514,0.765069484710693,0.0,,14.8230810165405,0.461895495653152,0.0,5.53702354431152,0.358319878578186,0.0,1.0,-0.201477602124214,5.50382852554321,10.0833330154419,0.16195285320282,4.0,0.0,0,,0.044655941426754,3.80622839927673,3.58490467071533,440.087921142578,0.0289988331496716,2.77777767181396,0.0629374012351036,0.0,492.637237548828,0.300806999206543,2.0,0.0113197425380349,2.4483540058136,,0.0134987309575081,635.586669921875,4.94145393371582,1.93622601032257,23.7900009155273,537.312866210938,0.0357142873108387,2.30946588516235,1.01307117938995,193.0,6.26120090484619,0.0833333358168602 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,18.0,0.481853455305099,442.694610595703,0.146608799695969,3.04623436927795,,1.0,3.673011302948,1.20511829853058,,0.0,0.398974478244781,62.0,0.642356038093567,0.5,0.643627762794495,1.0,123.0,205.059997558594,0.0240562614053488,0.635187149047852,1.44224953651428,0.547506332397461,0.0455728359520435,0.25,0.0,0.0,0.0,6.75947093963623,16.8178520202637,1.65096366405487,,3.41554427146912,3.0,15.5462341308594,1.14471423625946,0.0,2.48500919342041,21.5420475006104,1.0,1.5,1.60023438930511,21.4876613616943,10.0080718994141,0.908044517040253,0.0,,18.0132789611816,0.545857548713684,0.0,6.01974439620972,0.115718580782413,0.0,1.0,0.00488941185176373,5.70230436325073,11.0769233703613,0.23871710896492,5.0,0.0,0,,-0.00726375402882695,4.48148155212402,4.09772968292236,520.869018554688,-0.00685753207653761,2.72108840942383,0.0595029816031456,0.0,590.211669921875,0.357958495616913,3.0,-0.0708917006850243,2.92551803588867,,0.0,780.119567871094,1.65096366405487,2.08057975769043,68.2799987792969,712.9287109375,0.0604486875236034,2.49942326545715,1.45856332778931,240.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,11.0,0.328532844781876,346.881408691406,0.131445854902267,1.52280783653259,,0.0,1.98179233074188,0.788675129413605,,0.0,0.16666667163372,46.0,0.585909008979797,0.400000005960464,0.657456278800964,1.0,80.0,166.029998779297,0.0277777779847383,0.691475987434387,0.0,0.639151751995087,0.0684433579444885,0.0,0.0,0.0,0.0,6.72057580947876,54.3925476074219,1.65096366405487,,3.52695441246033,4.0,16.1509532928467,0.0,1.0,2.77462959289551,25.3570938110352,0.0,0.0,1.59130620956421,23.3019046783447,7.56047773361206,1.03501641750336,,,19.3019046783447,0.623056411743164,0.0,4.69837713241577,0.113161109387875,0.0,0.666666686534882,-0.0592368766665459,4.27587413787842,8.10000038146973,0.229705110192299,5.0,1.0,0,,0.0120586138218641,3.40828394889832,2.91976571083069,597.243713378906,0.00657617952674627,2.28571438789368,0.0710631236433983,0.0,648.301635742188,0.466561853885651,2.0,-0.0402447357773781,2.08652830123901,,0.0,795.302795410156,3.53277564048767,1.57210290431976,44.0800018310547,632.570495605469,0.0186339002102613,1.38960480690002,0.603098630905151,117.0,6.4474196434021,0.0833333358168602 -InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,20.0,0.636042535305023,703.240417480469,0.146608799695969,3.30146932601929,,1.0,4.91273880004883,1.12987625598907,,0.0,0.287863373756409,66.0,0.659362733364105,0.428571432828903,0.765138983726501,1.0,144.0,218.059997558594,0.0240562614053488,0.862528324127197,0.814325273036957,0.895174264907837,0.0500636547803879,0.0,0.0,0.0,0.814325273036957,7.94615077972412,25.170618057251,3.14734530448914,,3.96023225784302,3.0,18.2211303710938,0.646330416202545,1.0,2.84659814834595,26.113151550293,0.0,1.15470051765442,1.79688107967377,27.3908576965332,10.7151784896851,1.10475945472717,0.0,0.0,26.9880466461182,0.719706177711487,0.0,6.55774927139282,0.369688898324966,0.0,0.75,-0.185617685317993,5.8754825592041,12.0714282989502,0.313050210475922,5.0,1.0,0,,0.13026137650013,5.18559551239014,4.4484338760376,665.404541015625,-0.121132485568523,2.99432897567749,0.114158689975739,0.0,753.2607421875,0.404635220766068,3.0,-0.127798691391945,3.22411012649536,,0.0,993.983459472656,1.65096366405487,2.65014052391052,60.439998626709,956.203857421875,0.0414203181862831,2.36624550819397,1.38608133792877,291.0,6.83080291748047,0.0680413842201233 -InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,15.0,0.819035589694977,665.654907226562,0.117851130664349,1.14982986450195,0.0,0.0,1.43560826778412,0.40824830532074,0.0,10.0,0.0,60.0,0.670820415019989,0.454545468091965,0.832455515861511,0.0,220.0,1262.0400390625,0.0500000007450581,0.8805792927742,0.0,0.830419421195984,0.0707106813788414,0.333333343267441,0.0,0.0,0.0,9.12019538879395,15.4399518966675,0.0,2.0,5.71386337280273,0.0,15.3294820785522,0.0,0.0,3.96773862838745,17.3294811248779,8.0,0.0,2.82184267044067,16.0247287750244,10.2257680892944,1.86629354953766,2.0,0.0,13.0523462295532,1.37442660331726,0.0,6.86370325088501,0.251008808612823,0.0,0.833333313465118,-0.135843008756638,5.17120838165283,12.0714282989502,0.748259603977203,0.0,0.0,0,0.0,-0.06846883893013,7.3125,3.89817810058594,775.592712402344,0.0499100051820278,4.88888883590698,0.431649655103683,2.0,823.873962402344,0.31622776389122,0.0,0.0844330415129662,2.79443311691284,0.0,0.0,970.084289550781,14.3451738357544,2.31893181800842,58.5200004577637,887.898559570312,0.0,0.866025388240814,1.35105729103088,367.0,0.0,0.0833333358168602 -InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,13.0,0.47052201628685,435.421325683594,0.0,0.98559856414795,0.0,2.0,0.696923434734344,0.577350258827209,2.0,6.0,0.0,54.0,0.16666667163372,0.454545468091965,0.201184466481209,0.0,216.0,779.039978027344,0.0,0.142258897423744,0.142857149243355,0.66148966550827,0.0,0.0,0.090909093618393,0.0,1.06904494762421,8.87563419342041,17.0978755950928,0.200000002980232,0.0,5.01516723632812,0.0,14.9925518035889,2.66155052185059,2.0,2.81714916229248,17.5414905548096,4.0,0.81649661064148,1.62245213985443,14.9925518035889,10.8115549087524,1.00498795509338,0.0,0.0,13.9925518035889,0.513023793697357,0.0,6.70190715789795,0.536981642246246,0.0,0.833333313465118,-0.333402872085571,5.07215070724487,14.0,0.27629292011261,0.0,2.0,0,0.0,0.119543395936489,9.55102062225342,3.20679569244385,513.386962890625,-0.0290765035897493,9.37278079986572,0.149919837713242,4.0,508.504150390625,0.117851130664349,0.0,0.0309501327574253,2.25987219810486,2.0,0.0,529.416748046875,5.00828838348389,1.06893193721771,52.5999984741211,488.577301025391,0.0,0.81649661064148,0.632979512214661,401.0,4.55118703842163,0.0 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,10.0,0.0680413842201233,180.296020507812,0.20412415266037,1.55802857875824,,0.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.600843489170074,0.400000005960464,0.642969727516174,0.0,67.0,97.0299987792969,0.0240562614053488,0.647317230701447,0.0,0.573747277259827,0.0653127580881119,0.0,0.0,0.0,0.0,5.94705104827881,25.1999759674072,1.65096366405487,,3.09553408622742,3.0,13.2355670928955,0.0,0.0,2.43936944007874,20.471134185791,0.0,0.0,1.44755816459656,21.4031200408936,6.85337114334106,0.889762163162231,0.0,0.0,15.9483203887939,0.45963317155838,0.0,4.19837713241577,0.114974081516266,0.0,0.666666686534882,-0.022205026820302,3.87279200553894,7.11111116409302,0.184196949005127,6.0,0.0,0,,-0.0325732119381428,2.72222232818604,2.86036610603333,505.498382568359,-0.00457754777744412,1.70414197444916,0.0121987508609891,0.0,550.802978515625,0.417195379734039,3.0,-0.0225321538746357,1.81676292419434,,0.0,683.856628417969,1.65096366405487,1.33160018920898,20.2299995422363,516.554626464844,0.0422577112913132,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,5.0,0.096225045621395,34.421516418457,0.657065689563751,1.95994281768799,0.0,0.0,1.81275022029877,0.606493055820465,0.0,4.0,0.117851130664349,44.0,0.9964320063591,0.5,1.44535183906555,0.0,54.0,385.010009765625,0.398532003164291,1.15643382072449,0.0,0.57368403673172,0.506616294384003,0.0,0.0,0.0,0.0,5.00769138336182,8.77446937561035,1.88988161087036,0.0,3.54102206230164,0.0,9.33209228515625,0.0,0.0,3.24220752716064,13.6641836166382,0.0,0.0,2.70076560974121,5.99627590179443,5.56047773361206,2.21115040779114,0.0,0.0,1.33209192752838,1.20800042152405,3.0,3.86017346382141,0.0752639174461365,0.0,1.0,-0.0240267813205719,3.65214371681213,4.83950614929199,0.440820276737213,0.0,0.0,0,1.0,-0.011879407800734,1.4911242723465,3.09164476394653,416.158935546875,-0.0016848286613822,0.622837364673615,0.0430331490933895,5.0,491.715637207031,0.476200073957443,0.0,-4.09425483667292e-05,2.56276822090149,0.0,0.0,688.863647460938,3.14734530448914,1.48591458797455,20.2299995422363,213.708572387695,0.0527046285569668,1.3480498790741,0.628882050514221,54.0,8.2033634185791,0.451723903417587 -InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,11.0,0.0,375.974487304688,0.0,2.12858986854553,0.0,4.0,1.64746475219727,0.802749454975128,0.0,2.0,0.272165536880493,40.0,1.15946340560913,0.400000005960464,1.6075963973999,0.0,72.0,694.02001953125,0.0,0.968582808971405,0.0,0.830256998538971,0.0,0.0,1.88988161087036,0.0,0.0,7.4633412361145,11.1344566345215,0.5,1.0,3.95825433731079,0.0,9.83064746856689,2.30940103530884,0.0,3.14892935752869,12.1630182266235,6.0,4.61880207061768,1.68478047847748,11.5534658432007,8.14626407623291,1.22815263271332,0.0,0.0,10.6641836166382,0.230940103530884,2.0,4.59142303466797,0.182133629918098,0.0,0.666666686534882,-0.0790947452187538,3.94056367874146,10.0,0.0,0.0,0.0,0,1.0,-0.0810563489794731,4.76033067703247,2.33461785316467,497.759918212891,0.094440884888172,3.70247936248779,0.0,2.0,512.032104492188,0.621807038784027,0.0,-0.00999803934246302,1.76980030536652,0.0,0.0,598.121948242188,1.0,0.666666686534882,23.4699993133545,543.469909667969,0.210818514227867,1.49686074256897,0.0,124.0,1.63299322128296,0.0 -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,25.0,1.92760765552521,1408.36169433594,0.214076176285744,2.95819163322449,,0.0,4.02241134643555,0.666666686534882,0.0,0.0,0.16666667163372,92.0,0.651367247104645,0.5,0.853179216384888,2.0,304.0,783.010009765625,0.0856666043400764,0.941291570663452,0.0,0.927175343036652,0.0535915903747082,0.0,0.0,0.0,0.0,9.95276737213135,18.3599872589111,2.94168281555176,0.0,6.01259756088257,13.0,20.3323707580566,0.0,0.0,4.14011859893799,26.6647415161133,0.0,0.0,2.88820123672485,25.8309268951416,12.2088956832886,1.97408437728882,0.0,1.0,21.6647415161133,1.3435115814209,0.0,8.93265342712402,0.0749742612242699,0.0,1.0,-0.0335966683924198,7.48294544219971,13.0050001144409,0.620542407035828,15.0,0.0,0,0.0,-0.00958143826574087,6.43787002563477,6.38832187652588,1182.35034179688,0.00394858559593558,3.32179927825928,0.388428390026093,0.0,1358.77526855469,0.295766115188599,4.0,0.00147627212572843,5.33424663543701,0.0,0.0,1795.0126953125,19.704891204834,4.43013048171997,12.8900003433228,1724.3916015625,0.0430331490933895,1.84236586093903,2.4943151473999,621.0,17.0738658905029,0.287457466125488 -InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,15.0,0.426776707172394,720.290954589844,0.0,2.31066012382507,0.0,3.0,1.73299515247345,0.926776707172394,2.0,5.0,0.0,56.0,0.742693245410919,0.444444447755814,1.14154875278473,0.0,180.0,842.059997558594,0.0,1.00915479660034,0.0,0.84816974401474,0.0,0.0,0.381571412086487,0.0,1.0,10.8809242248535,34.2293281555176,0.0,0.0,7.44073677062988,0.0,31.8642425537109,3.74262523651123,0.0,5.5915355682373,35.4026641845703,8.0,0.0,4.09670829772949,31.5284862518311,10.8639612197876,3.15254950523376,0.0,0.0,28.2189464569092,2.18748736381531,0.0,6.6819806098938,0.444515347480774,0.0,0.800000011920929,-0.403440684080124,5.12132024765015,14.0,1.37570118904114,0.0,0.0,0,0.0,0.353955000638962,8.31999969482422,3.3409903049469,744.970886230469,-0.172457680106163,7.03999996185303,0.932046473026276,0.0,750.739501953125,0.456663846969604,0.0,-0.100829318165779,2.56066012382507,1.0,0.05592967197299,807.718505859375,2.70865225791931,1.24371838569641,95.9400024414062,790.220275878906,0.0,1.43566012382507,0.728553414344788,356.0,0.0,0.0 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,0.910683631896973,0.333333343267441,0.0,0.0,24.0,294.010009765625,0.0,0.0,0.0,0.191823378205299,0.0,0.0,1.14471423625946,0.0,0.0,4.73205089569092,6.35998821258545,1.0,0.0,2.39871740341187,0.0,5.16618537902832,0.0,0.0,2.10313367843628,6.33237028121948,3.0,4.24264049530029,1.05156683921814,4.33237028121948,5.154700756073,0.0,1.0,0.0,0.0,0.0,2.0,2.64273452758789,0.0269859880208969,0.0,0.5,-0.0086546540260315,2.48803377151489,6.0,0.0,0.0,0.0,0,0.0,-0.00449029682204127,2.22222232818604,1.33333337306976,239.745712280273,-0.000348042667610571,3.0,0.0,1.0,225.758651733398,0.52578341960907,0.0,0.0,0.0,0.0,0.0,232.482452392578,0.0,0.0,26.0200004577637,126.55876159668,0.19245009124279,1.33333337306976,0.0,29.0,0.0,0.0 -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%2C1-2H3,26.0,1.24196720123291,1276.85510253906,0.096225045621395,3.09814167022705,,2.0,4.37448453903198,0.743570029735565,,6.0,0.248005643486977,88.0,0.505391359329224,0.461538463830948,0.659422278404236,2.0,370.0,1384.0400390625,0.0277777779847383,0.714704036712646,0.200000002980232,0.697412610054016,0.0277777779847383,0.0,0.0769230797886848,0.0,1.26491105556488,12.1850347518921,23.0978755950928,3.96540641784668,0.0,7.13541078567505,4.0,21.9925518035889,3.55308365821838,2.0,4.52452898025513,27.5414905548096,4.0,1.24957597255707,2.82898664474487,29.9851036071777,14.7946825027466,1.61302578449249,0.0,0.0,31.3134708404541,0.969862282276154,0.0,9.70190715789795,0.545336365699768,0.0,0.857142865657806,-0.363818198442459,7.55829763412476,18.0499992370605,0.51934140920639,4.0,2.0,0,,0.193818584084511,10.6875,5.86270046234131,1005.46380615234,-0.032525472342968,6.54934597015381,0.285608470439911,4.0,1093.39733886719,0.227670907974243,2.0,-0.324566423892975,4.46201848983765,,0.0,1343.42150878906,10.3424243927002,3.31807971000671,52.5999984741211,1391.48449707031,0.0448895953595638,1.94548285007477,2.07509207725525,912.0,11.9466505050659,0.0833333358168602 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,0.235702261328697,221.348648071289,0.0589255653321743,1.05473780632019,,2.0,1.04044008255005,0.5,,0.0,0.16666667163372,40.0,0.636894524097443,0.400000005960464,0.51089733839035,1.0,69.0,369.0,0.0320750139653683,0.42459636926651,0.0,0.630860924720764,0.0185185186564922,0.0,0.5,0.0,0.0,5.96410179138184,9.0,1.0,,3.35405921936035,5.0,9.0,2.68246150016785,0.0,2.56538414955139,11.0,2.0,2.82842707633972,1.46623921394348,9.0,6.69023466110229,0.837939083576202,0.0,,5.0,0.478822350502014,1.0,4.30453062057495,0.00105927919503301,0.0,0.666666686534882,-0.000127162595163099,3.6421070098877,7.11111116409302,0.165337100625038,5.0,0.0,0,,-0.000321628234814852,3.23966932296753,2.59263896942139,469.146789550781,-7.63912903494202e-05,2.0,0.0740740746259689,0.0,497.826446533203,0.38490018248558,1.0,-4.38154120274703e-06,1.80083346366882,,0.0,589.866333007812,6.08364343643188,1.25044357776642,0.0,456.686920166016,0.096225045621395,1.04044008255005,0.451184451580048,88.0,4.74510288238525,0.102062076330185 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,21.0,0.222222223877907,752.326538085938,0.222222223877907,4.97606754302979,,0.0,7.01965713500977,1.15470051765442,,0.0,0.666666686534882,60.0,2.30384564399719,0.200000002980232,2.87501883506775,0.0,102.0,37.060001373291,0.015625,3.63859963417053,0.0,0.395747035741806,0.0955731347203255,0.0,0.0,0.0,0.0,9.11668109893799,51.3382377624512,9.1254653930664,,4.55834054946899,0.0,22.0907783508301,0.0,0.0,3.80834031105042,38.1815567016602,0.0,0.0,3.44343066215515,77.8965454101562,9.46410179138184,1.72171533107758,0.0,,58.8057632446289,0.860857665538788,0.0,5.46410179138184,0.226349651813507,0.0,0.25,-0.00179769203532487,5.154700756073,10.0833330154419,0.383553832769394,6.0,0.0,0,,-0.111216224730015,3.3950617313385,4.97606754302979,991.575927734375,-0.0553342513740063,1.5625,0.0962037816643715,0.0,1146.26867675781,0.764585077762604,6.0,-4.31625630881172e-06,2.87293410301208,,0.0,1599.27185058594,0.0,1.65868926048279,20.2299995422363,1551.85754394531,0.384815126657486,3.64273452758789,0.829344630241394,174.0,0.0,0.0370370373129845 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,4.0,0.0,115.966453552246,0.0,0.20412415266037,1.0,2.0,0.20412415266037,0.40824830532074,0.0,3.0,0.0,24.0,0.223606795072556,0.999000012874603,0.15811388194561,0.0,-884901888.0,305.029998779297,0.0,0.179284289479256,0.0,,0.0,0.0,0.5,0.0,0.0,6.92717218399048,23.7854957580566,0.0,1.0,3.01243877410889,0.0,8.45029354095459,2.0800838470459,0.0,2.22377610206604,8.11792278289795,2.0,0.0,1.00621938705444,6.11792278289795,5.69867038726807,0.495512068271637,0.0,0.0,5.44227266311646,0.358568578958511,0.0,3.27005553245544,0.140168607234955,0.0,999.0009765625,-0.0810559466481209,2.53607535362244,10.8888893127441,0.0,0.0,0.0,0,0.0,0.0127998143434525,7.0,1.13502776622772,305.032531738281,-0.0405138731002808,11.25,0.0,1.0,274.638977050781,0.31622776389122,0.0,0.0674254223704338,0.61237245798111,0.0,0.0,254.70182800293,2.38110160827637,0.40824830532074,3.24000000953674,170.074371337891,0.0,0.288675129413605,0.0,7000000000.0,0.0,0.0 -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,26.0,1.28085112571716,967.086853027344,0.117851130664349,4.1180157661438,,2.0,5.59544849395752,1.24357008934021,,0.0,0.405714482069016,80.0,0.70336240530014,0.444444447755814,0.81500232219696,2.0,221.0,404.070007324219,0.0240562614053488,0.83116090297699,1.24381601810455,0.755145967006683,0.0348145477473736,0.0,0.111111111938953,0.0,1.76716732978821,9.12875461578369,22.0068016052246,4.50879764556885,0.0,4.45978212356567,3.0,20.2656688690186,1.34164083003998,2.0,2.97220134735107,27.6483287811279,0.0,2.45254445075989,2.02083516120911,31.1478443145752,12.9996356964111,1.21008813381195,0.0,0.0,30.0885906219482,0.737505972385406,0.0,8.00643730163574,0.62351667881012,0.0,0.800000011920929,-0.378775507211685,6.91592264175415,15.0588235855103,0.362695246934891,4.0,2.0,0,,0.235454678535461,6.80529308319092,5.67549467086792,754.697692871094,-0.119339421391487,3.72889423370361,0.181199073791504,0.0,863.143127441406,0.340652972459793,3.0,-0.134551256895065,3.88879680633545,,0.0,1159.99279785156,1.65096366405487,3.02648329734802,86.7399978637695,1201.1923828125,0.0553092062473297,3.06308436393738,1.9883234500885,512.0,8.09800910949707,0.0680413842201233 -InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,8.0,0.0833333358168602,80.9054412841797,0.16666667163372,1.04044008255005,0.0,0.0,1.13807117938995,0.471404522657394,0.0,0.0,0.16666667163372,36.0,0.544652760028839,0.25,0.404314607381821,0.0,54.0,88.0299987792969,0.0215165745466948,0.347976624965668,0.0,0.48992583155632,0.0518802180886269,0.0,0.0,0.0,0.0,5.59043884277344,52.3925476074219,1.0,0.0,2.89273476600647,3.0,14.3171377182007,0.0,2.0,2.06447649002075,23.4074821472168,0.0,0.0,1.35039246082306,28.2190704345703,5.98312759399414,0.627931296825409,0.0,1.0,7.9847674369812,0.344017654657364,0.0,3.80453038215637,0.161398991942406,0.0,0.333333343267441,-0.0698763430118561,3.23902487754822,6.125,0.103760436177254,3.0,0.0,0,1.0,-0.0459087863564491,2.51999998092651,2.54033637046814,418.745025634766,0.055652778595686,1.48760330677032,0.0188982244580984,0.0,445.874176025391,0.284127235412598,2.0,-0.0205671451985836,1.50166130065918,0.0,0.0,528.894348144531,2.38110160827637,1.02437734603882,33.1199989318848,373.115783691406,0.0566946715116501,1.13807117938995,0.333333343267441,60.0,2.94168281555176,0.0833333358168602 -InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,2.0,0.0,16.088550567627,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,124.01000213623,0.0,0.0,0.0,0.638643324375153,0.0,0.0,0.0,1.0,0.0,3.3998122215271,5.77446889877319,0.0,0.0,1.85105729103088,0.0,4.33209180831909,1.65096366405487,1.0,0.955341815948486,3.33209204673767,1.0,0.0,0.406526267528534,2.33209204673767,4.12132024765015,0.117851130664349,0.0,0.0,1.33209192752838,0.0,0.0,2.41421365737915,0.132066667079926,0.0,1.0,-0.0442660227417946,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.0192874670028687,4.0,0.70710676908493,126.468162536621,-0.0023360603954643,4.0,0.0,2.0,107.010704040527,0.0,0.0,-0.00014378092600964,0.353553384542465,1.0,0.0,76.2373657226562,2.38110160827637,0.0,17.0699996948242,42.6425933837891,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,13.0,0.850435793399811,667.251220703125,0.435857951641083,2.52096581459045,,0.0,3.1835150718689,0.910683631896973,,0.0,0.0833333358168602,58.0,1.28032231330872,0.5,1.85782849788666,0.0,107.0,214.039993286133,0.244703739881516,2.1601881980896,0.0,0.914123237133026,0.290139883756638,0.0,0.0,0.0,0.0,8.00967979431152,31.3282470703125,2.80396580696106,0.0,4.93773174285889,3.0,19.2934627532959,0.0,0.0,4.70416975021362,34.9300956726074,0.0,0.0,3.090651512146,23.9149856567383,7.84493494033813,2.47024846076965,0.0,0.0,17.5695514678955,1.77303957939148,1.0,5.25402021408081,0.104978561401367,0.0,1.0,-0.0729134604334831,5.01495981216431,7.63888883590698,0.906905889511108,6.0,0.0,0,,0.0307510402053595,2.80276823043823,3.81227850914001,1006.36181640625,-0.022639213129878,1.451247215271,0.579456865787506,0.0,1163.3671875,0.912269353866577,3.0,0.0245623905211687,3.29027557373047,,0.0,1584.22985839844,1.65096366405487,2.49594521522522,79.9300003051758,1152.43151855469,0.0510310381650925,1.58205497264862,1.43803977966309,143.0,6.4474196434021,0.300349175930023 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,17.0,0.181443691253662,541.991394042969,0.226804599165916,3.69016051292419,,0.0,5.03910875320435,1.04875481128693,0.0,0.0,0.494387745857239,54.0,1.72480487823486,0.400000005960464,1.86332905292511,0.0,89.0,86.0500030517578,0.0180421955883503,2.45481300354004,0.0,0.548416256904602,0.092248372733593,0.0,0.0,0.0,0.0,8.19027423858643,42.2110023498535,6.08364343643188,0.0,4.13381242752075,1.0,18.9731349945068,0.0,0.0,3.4521815776825,31.9462699890137,0.0,0.0,2.74979710578918,53.2563209533691,8.59385776519775,1.4157600402832,1.0,0.0,37.2831878662109,0.812574446201324,0.0,5.03658103942871,0.139836192131042,0.0,0.666666686534882,-0.0080687515437603,4.76762008666992,9.09090900421143,0.318315088748932,6.0,0.0,0,0.0,-0.0597498714923859,3.1640625,4.19739627838135,858.806213378906,-0.029264448210597,1.60000002384186,0.0700169950723648,0.0,975.056274414062,0.682968974113464,5.0,-0.00505507923662663,2.53098058700562,0.0,0.0,1320.0009765625,0.0,1.52339267730713,26.0200004577637,1200.6396484375,0.267408579587936,2.88704609870911,0.753461480140686,140.0,3.04182171821594,0.0453609228134155 -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-1,29.0,1.65479731559753,1168.08032226562,0.258114278316498,5.28289127349854,0.0,0.0,7.81871652603149,1.40344786643982,0.0,0.0,0.540411472320557,88.0,0.700938820838928,0.999000012874603,0.897090971469879,0.0,1640261632.0,349.100006103516,0.0458199754357338,1.04515826702118,2.25160002708435,,0.064748540520668,0.25,0.0,0.0,0.0,8.91417217254639,28.8050441741943,6.08364343643188,0.0,4.33221101760864,5.0,20.8783264160156,0.0,0.0,3.09962177276611,30.2062301635742,0.0,0.0,2.13258790969849,34.0374031066895,12.5769853591919,1.44619250297546,0.0,0.0,34.0570487976074,0.989161133766174,0.0,8.01974487304688,0.315698623657227,0.0,999.0009765625,0.013379342854023,7.52272844314575,22.2839508056641,0.484936118125916,0.0,0.0,0,0.0,-0.0538613796234131,9.1065092086792,6.03243446350098,864.517761230469,-0.0804107561707497,4.4963264465332,0.252273172140121,8.0,1031.89477539062,0.347972601652145,3.0,-0.0872345045208931,5.03968477249146,4.0,0.0,1475.90795898438,4.50879764556885,4.05884408950806,114.699996948242,1528.11572265625,0.060983806848526,3.37307858467102,2.9439594745636,54000001024.0,10.5838384628296,0.128694251179695 -InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,15.0,1.35882472991943,374.199279785156,0.696114242076874,4.68759679794312,0.0,0.0,6.07968759536743,1.5391491651535,0.0,6.0,0.0,68.0,1.81947922706604,0.25,3.80547738075256,0.0,91.0,790.010009765625,0.244818076491356,4.96651601791382,0.0,0.486600309610367,0.621399641036987,0.0,0.0,0.0,0.0,7.05204153060913,11.3599882125854,1.5,0.0,5.02357006072998,0.0,13.1661853790283,0.0,0.0,5.2799277305603,21.498556137085,0.0,0.0,4.08560419082642,15.498556137085,7.47469139099121,4.17763376235962,1.0,0.0,6.4985556602478,3.22649216651917,3.0,5.23489475250244,0.0250725504010916,0.0,0.333333343267441,-0.00619121035560966,5.72821569442749,6.50887584686279,2.37450933456421,0.0,0.0,0,0.0,-0.00590305589139462,1.83673465251923,4.34442329406738,811.104614257812,-0.000406366802053526,0.87791496515274,1.27255165576935,6.0,999.517272949219,1.22216188907623,0.0,-3.56415366695728e-05,4.54365921020508,0.0,0.102062076330185,1532.45581054688,6.52912902832031,3.43781685829163,26.0200004577637,1112.50512695312,0.0,2.1855046749115,2.67336773872375,124.0,10.3923044204712,0.244818076491356 -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%2Fs1,45.0,3.32086515426636,3375.8896484375,0.492719799280167,10.3507375717163,0.0,4.0,14.9735403060913,2.56078720092773,0.0,6.0,1.25924348831177,124.0,4.8248929977417,0.5,7.69778823852539,2.0,354.0,2454.02001953125,0.126718387007713,10.2784471511841,0.5,0.923486530780792,0.380856037139893,0.0,1.06624269485474,2.0,0.0,14.4848537445068,23.5489387512207,4.77054214477539,0.0,8.92723751068115,0.0,24.6641845703125,7.41192483901978,1.0,8.53961753845215,39.4386520385742,4.0,6.50168895721436,7.06827259063721,46.9925537109375,16.1209564208984,5.60057640075684,0.0,0.0,41.9925537109375,4.08029556274414,3.0,10.2873649597168,0.194334834814072,0.0,1.0,-0.09685567766428,10.3335494995117,16.84375,2.96027112007141,2.0,3.0,0,1.0,0.0181352011859417,5.81717443466187,8.98092079162598,1961.06262207031,-0.00550732528790832,2.60631012916565,2.09733986854553,6.0,2405.86889648438,2.07258558273315,0.0,-0.0188785586506128,7.22001552581787,1.0,0.219913199543953,3721.16259765625,9.12534141540527,5.74754571914673,37.2999992370605,4108.52294921875,0.733939111232758,6.67987442016602,4.27081966400146,943.0,16.7050762176514,0.167184934020042 -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,25.0,1.14184153079987,1304.64587402344,0.102062076330185,4.71365213394165,,0.0,5.68887901306152,0.98144119977951,,0.0,0.488641947507858,80.0,0.936822950839996,0.5,1.21835017204285,2.0,203.0,601.010009765625,0.0641500279307365,1.24099361896515,0.0,0.772931098937988,0.0320750139653683,0.0,0.0,0.0,0.0,8.79806613922119,16.7744693756104,0.5,0.0,5.08364915847778,10.0,17.3320922851562,2.67182993888855,0.0,3.58679866790771,23.9962768554688,0.0,0.666666686534882,2.59201455116272,26.6604595184326,11.4328746795654,1.69204354286194,0.0,0.0,23.3283672332764,1.06320285797119,0.0,7.77100372314453,0.091385506093502,1.0,1.0,-0.0436969622969627,6.52923965454102,12.4567470550537,0.447173774242401,10.0,0.0,0,,-0.00435632048174739,5.55765581130981,5.8373966217041,1028.39196777344,0.0021397341042757,2.6514048576355,0.253213882446289,0.0,1187.21118164062,0.396871775388718,2.0,0.000201807095436379,4.43479299545288,,0.0279508493840694,1619.15881347656,16.6514511108398,3.32569861412048,20.2299995422363,1642.61169433594,0.116202265024185,2.97590184211731,1.65226519107819,412.0,9.06131935119629,0.20412415266037 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,7.0,0.0,97.0791244506836,0.16666667163372,1.09341299533844,1.0,0.0,1.02022004127502,0.577350258827209,0.0,0.0,0.0,36.0,0.219908773899078,0.25,0.25135412812233,0.0,54.0,88.0299987792969,0.0215165745466948,0.192774698138237,0.0,0.450983196496964,0.0340200066566467,0.0,0.0,0.0,0.0,4.76037120819092,16.8472099304199,0.5,0.0,2.4817841053009,3.0,10.6161994934082,0.0,2.0,1.70575821399689,15.6119384765625,0.0,0.0,0.910911679267883,11.7338438034058,5.98312759399414,0.556878983974457,0.0,1.0,8.2158145904541,0.264094859361649,0.0,3.78769373893738,0.159899801015854,0.0,0.333333343267441,-0.115299142897129,3.37694931030273,6.125,0.0924375131726265,3.0,0.0,0,1.0,0.0677288994193077,2.51999998092651,2.19858479499817,349.284240722656,-0.0390674099326134,1.79999995231628,0.0,0.0,370.818786621094,0.20412003993988,2.0,0.00668775010854006,1.73736357688904,0.0,0.0,435.537506103516,2.38110160827637,0.971404492855072,33.1199989318848,292.399688720703,0.0,0.741581618785858,0.451184451580048,61.0,3.30192732810974,0.0833333358168602 -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%2C1-5H3,26.0,1.26112627983093,1386.63256835938,0.155437618494034,4.7674298286438,0.0,5.0,5.52602338790894,1.91957592964172,3.0,2.0,0.16666667163372,90.0,1.90711963176727,0.444444447755814,2.66581845283508,0.0,266.0,1258.06994628906,0.0144337564706802,2.37209272384644,0.0,0.748925566673279,0.0286596473306417,0.0,1.54871988296509,0.0,0.0,13.7544717788696,33.8215484619141,2.94168281555176,0.0,8.89717674255371,1.0,33.8517189025879,3.25366878509521,2.0,7.16955280303955,43.4697799682617,7.0,5.53954696655273,4.55974721908569,41.4071273803711,14.4662551879883,3.38412761688232,0.0,2.0,41.7638168334961,1.54264938831329,1.0,8.8979959487915,0.543546617031097,0.0,0.800000011920929,-0.45906063914299,8.19718456268311,17.0526313781738,0.986797273159027,2.0,0.0,0,0.0,0.413914769887924,7.69526624679565,5.50829362869263,1001.29431152344,-0.362432897090912,5.47919130325317,0.517177760601044,0.0,1111.78576660156,1.44108521938324,3.0,0.218080326914787,4.7468409538269,0.0,0.111803397536278,1464.86462402344,0.646330416202545,3.09187316894531,95.370002746582,1459.27624511719,0.0577350258827209,3.01612949371338,2.04244256019592,720.0,3.08086538314819,0.0680413842201233 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,7.0,0.0,89.550033569336,0.16666667163372,0.760079681873322,,2.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.38490018248558,0.400000005960464,0.303561210632324,2.0,58.0,268.0,0.0277777779847383,0.414672315120697,0.0,0.541871786117554,0.0555555559694767,0.0,0.200000002980232,0.0,0.0,5.30940103530884,8.0,0.333333343267441,,2.82136726379395,4.0,8.0,3.26598644256592,0.0,2.15470051765442,10.0,2.0,2.0,1.21823346614838,7.0,5.98312759399414,0.636894524097443,0.0,,2.0,0.52578341960907,0.0,3.78769373893738,0.00292761926539242,0.0,0.666666686534882,-0.00091627036454156,3.3650438785553,6.125,0.111111111938953,4.0,0.0,0,,-0.00011880823149113,2.51999998092651,2.30453038215637,392.244659423828,-2.99999337585177e-05,1.79999995231628,0.0,0.0,412.980255126953,0.333333343267441,2.0,-0.00134500139392912,1.4267463684082,,0.0,491.501800537109,3.30192732810974,1.30473780632019,0.0,330.009063720703,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,7.0,0.144337564706802,80.5889587402344,0.0721687823534012,0.594861328601837,0.0,0.0,0.492799282073975,0.20412415266037,0.0,0.0,0.0,34.0,0.137872412800789,0.400000005960464,0.122014082968235,1.0,60.0,113.019996643066,0.0248451996594667,0.0806151106953621,0.0,0.762246966362,0.0143443830311298,0.0,0.0,1.0,0.0,4.24221324920654,9.13445663452148,0.0,0.0,2.28479218482971,4.0,8.66446208953857,0.0,3.0,1.40420973300934,9.66446208953857,0.0,0.0,0.820497274398804,7.99655437469482,5.81999111175537,0.445679992437363,0.0,1.0,3.88555788993835,0.239010274410248,0.0,3.9318516254425,0.219635352492332,0.0,0.666666686534882,-0.0921366959810257,2.91228413581848,6.125,0.0489747859537601,2.0,0.0,0,0.0,0.000681488832924515,3.11111116409302,2.30209517478943,304.821563720703,-0.0765260607004166,1.79999995231628,0.0117121394723654,0.0,321.233123779297,0.096225045621395,1.0,0.0862133204936981,1.59538793563843,1.0,0.0,360.330718994141,4.94145393371582,1.10517168045044,29.9599990844727,248.425170898438,0.0,0.492799282073975,0.348461717367172,64.0,3.49413561820984,0.102062076330185 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,6.0,0.20412415266037,218.594940185547,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,5.0,0.0,32.0,0.16666667163372,0.428571432828903,0.117851130664349,0.0,87.0,657.010009765625,0.0,0.0833333358168602,0.0,0.477324694395065,0.0,0.0,0.142857149243355,0.0,0.0,6.69023466110229,9.35998821258545,0.0,0.0,4.026038646698,0.0,8.16618537902832,3.20884418487549,0.0,2.82661914825439,8.33237075805664,2.0,0.81649661064148,1.513019323349,6.16618537902832,7.11288404464722,0.893089532852173,1.0,0.0,5.16618537902832,0.5065096616745,1.0,4.27005577087402,0.0270459596067667,0.0,0.75,-0.008552186191082,3.24318218231201,9.0,0.263049721717834,0.0,0.0,0,0.0,-0.00479573383927345,6.125,1.63502776622772,397.029541015625,-0.000169157283380628,8.0,0.160987630486488,6.0,376.363250732422,0.235702261328697,0.0,-5.81604672333924e-06,0.979362547397614,0.0,0.0,357.642852783203,5.67623996734619,0.567513883113861,26.0200004577637,273.8193359375,0.0,0.288675129413605,0.306186228990555,114.0,1.91925978660583,0.0 -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%2Fs1,45.0,3.32086515426636,3376.17309570312,0.492719799280167,10.3507375717163,0.0,4.0,14.9735403060913,2.56078720092773,0.0,7.0,1.25924348831177,124.0,4.80327558517456,0.5,7.94043684005737,3.0,354.0,2454.02001953125,0.134364366531372,10.7882375717163,0.5,0.942942321300507,0.409736037254333,0.0,1.06624269485474,1.0,0.0,14.537260055542,23.5489387512207,4.77054214477539,0.0,8.8904914855957,0.0,24.6641845703125,7.41192483901978,1.0,8.50900459289551,39.4386520385742,4.0,6.50168895721436,7.13479328155518,46.9925537109375,16.1209564208984,5.82088851928711,0.0,0.0,41.9925537109375,4.30048274993896,2.0,10.2873649597168,0.196543991565704,0.0,1.0,-0.0988880395889282,10.3335494995117,16.84375,3.12341356277466,1.0,4.0,0,1.0,0.0151889445260167,5.81717443466187,8.98092079162598,1958.99682617188,-0.00609705271199346,2.60631012916565,2.20435452461243,7.0,2400.87768554688,2.03974747657776,0.0,0.00306482356972992,7.22001552581787,1.0,0.219913199543953,3714.4404296875,9.12534141540527,5.74754571914673,37.2999992370605,4100.34765625,0.725796043872833,6.67987442016602,4.27081966400146,943.0,16.7050762176514,0.167184934020042 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,10.0,0.521553039550781,370.085113525391,0.142258897423744,1.12671315670013,0.0,1.0,0.904447615146637,0.492799282073975,1.0,7.0,0.0,52.0,0.301279574632645,0.444444447755814,0.404799103736877,0.0,166.0,768.02001953125,0.0657229274511337,0.290794104337692,0.0,0.7557293176651,0.0464731268584728,0.0,0.0,0.0,0.5,7.84359455108643,13.5489377975464,0.5,0.0,5.02110719680786,0.0,12.9962759017944,1.9876092672348,1.0,3.49987840652466,16.1028366088867,1.0,0.288675129413605,2.34820222854614,10.9962759017944,8.81155490875244,1.58463072776794,0.0,0.0,8.66418361663818,0.894559383392334,1.0,5.8256983757019,0.2642782330513,0.0,0.800000011920929,-0.152339711785316,4.63358497619629,10.0833330154419,0.503421604633331,0.0,1.0,0,0.0,0.0612950883805752,5.61224508285522,3.26934242248535,538.637634277344,-0.0332842506468296,4.0,0.317145675420761,8.0,562.342590332031,0.176776692271233,0.0,-0.00712899630889297,2.4469358921051,1.0,0.0,640.880310058594,8.07365989685059,1.47309613227844,26.2999992370605,458.829498291016,0.0,0.777317047119141,0.779862940311432,241.0,5.1481785774231,0.201184466481209 -InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,15.0,0.721404492855072,574.133850097656,0.100592233240604,2.63406991958618,,3.0,2.49030327796936,1.71448707580566,,0.0,0.433012694120407,58.0,1.39140295982361,0.428571432828903,1.3194385766983,2.0,126.0,652.0,0.0277777779847383,1.06422424316406,0.0,0.781902611255646,0.0299263969063759,0.0,1.60356748104095,1.0,0.0,8.09385776519775,12.0,0.333333343267441,0.0,4.26829051971436,4.0,12.0,5.65763330459595,1.0,4.07613277435303,17.0,3.0,2.52982211112976,2.01241135597229,15.0,9.19023418426514,1.11920237541199,0.0,0.0,10.0,0.636488676071167,0.0,5.53702354431152,0.000915230135433376,0.0,0.75,-6.11804280197248e-05,5.4919228553772,10.0833330154419,0.421832323074341,5.0,0.0,1,,-0.000313612486934289,3.80622839927673,3.64884853363037,751.80029296875,-7.96215899754316e-05,2.77777767181396,0.208075866103172,0.0,828.0185546875,1.42955839633942,2.0,-3.20055914926343e-06,2.43672227859497,,0.25,1094.2109375,4.88359355926514,1.63807117938995,0.0,922.826721191406,0.25,2.35468101501465,1.19280898571014,201.0,6.59753942489624,0.0833333358168602 -InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,17.0,0.831284165382385,641.571044921875,0.107038088142872,2.15059351921082,,2.0,2.02712869644165,0.537457466125488,,2.0,0.0833333358168602,58.0,0.694576621055603,0.5,0.872533082962036,1.0,153.0,628.02001953125,0.0277777779847383,0.672693192958832,0.0,0.715131878852844,0.0284601077437401,0.0,0.25,1.0,0.0,8.15642642974854,14.1344566345215,0.333333343267441,,4.61602067947388,4.0,13.8306474685669,3.85049629211426,1.0,2.88167333602905,16.9968338012695,4.0,0.942809045314789,2.15776062011719,17.9965553283691,9.6817979812622,1.35246288776398,0.0,,13.8303689956665,0.663800001144409,0.0,6.31239175796509,0.215062648057938,0.0,1.0,-0.0999526754021645,4.76563024520874,11.0769233703613,0.32429426908493,5.0,0.0,0,,-0.0127471759915352,5.671875,4.18418312072754,716.533081054688,0.0100571168586612,3.0,0.194792315363884,0.0,783.171875,0.282564043998718,2.0,-0.0061690709553659,3.0232264995575,,0.0,975.334838867188,7.58572816848755,1.9181045293808,20.3099994659424,934.811218261719,0.0372678004205227,1.53323936462402,1.17389130592346,262.0,7.48614168167114,0.0833333358168602 -InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,15.0,0.300789654254913,511.976257324219,0.205950379371643,2.67232036590576,,0.0,3.43565249443054,0.867978751659393,,0.0,0.272165536880493,52.0,1.22522139549255,0.333333343267441,1.95103788375854,0.0,99.0,86.0400009155273,0.020833333954215,1.85537922382355,0.0,0.556484639644623,0.101565323770046,0.0,0.0,0.0,0.0,8.47704982757568,98.6506423950195,3.53277564048767,,4.31587505340576,2.0,22.8036289215088,0.0,0.0,3.60897612571716,38.4410705566406,0.0,0.0,2.3549702167511,54.3312072753906,8.43072128295898,1.81652009487152,0.0,,75.5332565307617,0.695075154304504,0.0,5.14706563949585,0.246697813272476,0.0,0.5,-0.02916538156569,4.55936288833618,9.09090900421143,0.465284466743469,0.0,0.0,0,,-0.0739815384149551,3.59999990463257,3.78272390365601,792.205749511719,0.0212206728756428,1.9753086566925,0.0776064842939377,5.0,884.969421386719,0.706181764602661,4.0,-0.0908070653676987,2.47126626968384,,0.0,1152.01550292969,1.5,1.70471298694611,44.0200004577637,1014.08013916016,0.12677313387394,2.11262774467468,0.922798097133636,148.0,6.60385465621948,0.0555555559694767 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,9.0,0.201184466481209,163.389038085938,0.142258897423744,1.14665949344635,,1.0,1.24013328552246,0.492799282073975,,0.0,0.0,40.0,0.221646726131439,0.400000005960464,0.233575955033302,0.0,71.0,217.020004272461,0.0277777779847383,0.194154977798462,0.0,0.815709114074707,0.0237628296017647,0.0,0.0,0.0,0.25,5.16486310958862,10.5489377975464,0.5,,2.65734648704529,4.0,9.99627590179443,1.09204828739166,0.0,1.70147967338562,12.3283681869507,0.0,0.70710676908493,1.05332136154175,10.3283681869507,6.69023466110229,0.610485792160034,0.0,,6.43865299224854,0.348640233278275,0.0,4.3256983757019,0.249281093478203,0.0,0.666666686534882,-0.111612625420094,3.5460512638092,7.11111116409302,0.095593474805355,0.0,0.0,0,,-0.0094042494893074,3.23966932296753,2.62234830856323,367.964691162109,-0.0589460916817188,2.0,0.0314645655453205,6.0,393.156127929688,0.142576977610588,2.0,0.088468424975872,1.93051660060883,,0.0,469.590850830078,3.53277564048767,1.33122432231903,29.4599990844727,356.202514648438,0.0,0.83710366487503,0.534517824649811,88.0,5.11154460906982,0.0833333358168602 -InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,21.0,0.77901428937912,1295.595703125,0.311004221439362,4.45655536651611,,1.0,5.37926387786865,1.48803389072418,,3.0,0.622008442878723,78.0,1.61278927326202,0.5,1.89693927764893,1.0,195.0,690.049987792969,0.0963288396596909,1.98512732982635,0.5,0.729136943817139,0.142111405730247,0.0,0.0,0.0,0.0,9.06154155731201,23.3966674804688,0.333333343267441,,5.69026041030884,4.0,25.5607891082764,1.78772068023682,0.0,4.74074220657349,33.0832710266113,3.0,1.0,3.52985572814941,31.1119251251221,10.8889055252075,2.32155704498291,0.0,,23.2678241729736,1.43973910808563,0.0,7.10419034957886,0.27726799249649,0.0,1.0,-0.204911693930626,6.75954341888428,11.484375,0.885969281196594,5.0,0.0,0,,0.158059909939766,4.47258996963501,5.47542476654053,1158.73913574219,-0.129307955503464,2.39714622497559,0.404000610113144,0.0,1340.94848632812,0.800278306007385,2.0,0.0369317010045052,4.00725889205933,,0.0323152802884579,1882.26538085938,6.77558326721191,2.59161996841431,60.3400001525879,1647.87585449219,0.188328251242638,3.31981921195984,1.82472658157349,355.0,5.98999404907227,0.155502110719681 -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,33.0,2.07395315170288,2042.57165527344,0.153093114495277,5.95037889480591,0.0,0.0,8.62758731842041,1.02923774719238,0.0,0.0,0.644337594509125,104.0,1.62526738643646,0.5,2.43876361846924,0.0,270.0,989.02001953125,0.096225045621395,2.93491411209106,0.0,0.709863722324371,0.0645820200443268,0.0,0.0,0.0,0.0,11.2396583557129,26.4248828887939,1.5,0.0,7.01278305053711,15.0,29.1717700958252,0.0,0.0,5.30889177322388,40.4693145751953,0.0,0.0,4.12957859039307,44.4655914306641,13.8386526107788,3.02958607673645,0.0,0.0,39.7290725708008,2.12173843383789,0.0,9.81551551818848,0.122577577829361,0.0,1.0,-0.0313583686947823,8.3708267211914,14.9173555374146,1.11537158489227,18.0,0.0,0,0.0,-0.0252282340079546,6.84000015258789,7.4544734954834,1247.37170410156,-0.00465832697227597,3.12244892120361,0.69855123758316,0.0,1464.16076660156,0.624971270561218,3.0,-5.28544915141538e-05,6.17379140853882,1.0,0.0342497900128365,2039.94165039062,26.958890914917,5.00382280349731,26.8799991607666,2194.0341796875,0.220893666148186,3.36784696578979,2.73919892311096,730.0,15.8594980239868,0.306186228990555 -InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,9.0,0.0,241.670928955078,0.20412415266037,1.99578189849854,1.0,1.0,1.74740028381348,0.866025388240814,0.0,1.0,0.0,42.0,0.54144012928009,0.25,0.88539719581604,0.0,63.0,289.040008544922,0.0294627826660872,0.672627210617065,0.0,0.432220250368118,0.0776018276810646,0.0,0.0,0.0,0.0,5.99570083618164,17.7927169799805,1.5,0.0,3.37585067749023,0.0,11.7826633453369,0.5,0.0,2.79478597640991,17.9725303649902,2.0,1.44224953651428,1.53946602344513,13.5682153701782,6.85337114334106,1.24931144714355,0.0,0.0,13.3348379135132,0.450355350971222,2.0,4.18154048919678,0.173901379108429,0.0,0.333333343267441,-0.139572754502296,4.02262210845947,7.11111116409302,0.265319645404816,0.0,1.0,0,0.0,0.125052362680435,2.72222232818604,2.41421365737915,497.804565429688,-0.0976873189210892,2.0,0.0,2.0,540.083740234375,0.498079180717468,0.0,0.025257021188736,2.34933519363403,0.0,0.0,668.719604492188,0.0,0.98559856414795,47.9099998474121,490.197021484375,0.0,1.0,0.696923434734344,84.0,2.0800838470459,0.0680413842201233 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,15.0,0.569035589694977,656.775146484375,0.0589255653321743,1.56903564929962,,0.0,1.96302914619446,0.333333343267441,,4.0,0.0833333358168602,56.0,0.47868886590004,0.428571432828903,0.654509484767914,0.0,140.0,628.030029296875,0.0320750139653683,0.622879862785339,0.16666667163372,0.846687376499176,0.0143443830311298,0.0,0.0,0.0,0.0,7.55681943893433,14.9089260101318,0.0,,4.39920139312744,5.0,14.1627397537231,0.0,0.0,2.76981091499329,16.3289241790771,4.0,0.0,1.86117649078369,16.439302444458,9.51866149902344,1.25023627281189,0.0,0.0,15.494553565979,0.728397846221924,0.0,6.380539894104,0.264175325632095,0.0,0.75,-0.106471687555313,4.73551988601685,11.0769233703613,0.274055242538452,6.0,0.0,0,,-0.132671967148781,6.45333337783813,3.6354284286499,673.212768554688,0.17251355946064,3.70370364189148,0.128752455115318,0.0,731.050354003906,0.186338990926743,1.0,-0.0158915109932423,2.96289491653442,,0.0,879.412658691406,12.5379114151001,2.20578551292419,43.7000007629395,837.394653320312,0.0372678004205227,0.942809045314789,1.06692659854889,260.0,4.58575630187988,0.102062076330185 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,10.0,0.125,151.304702758789,0.150888353586197,1.92049515247345,0.0,0.0,1.38388347625732,0.926776707172394,0.0,5.0,0.0,42.0,0.61014986038208,0.400000005960464,0.712205648422241,0.0,67.0,369.010009765625,0.0883883461356163,0.56450629234314,0.0,0.878797709941864,0.0837226435542107,0.0,0.0,0.0,0.0,5.56009769439697,9.77446937561035,0.0,0.0,3.46938872337341,0.0,9.33209228515625,2.00414514541626,0.0,2.73658227920532,12.9962759017944,0.0,0.0,1.94938743114471,10.9962759017944,6.74264049530029,1.28100478649139,0.0,0.0,4.33209180831909,0.869195580482483,0.0,4.26776695251465,0.084070049226284,1.0,0.666666686534882,-0.0306271184235811,3.72487378120422,7.11111116409302,0.239614069461823,0.0,0.0,0,1.0,-0.0111814392730594,2.72222232818604,2.91421365737915,434.492340087891,-6.87151405145414e-05,1.70414197444916,0.0510310381650925,5.0,472.402465820312,0.394917279481888,0.0,-0.000154715919052251,1.75888347625732,0.0,0.0559016987681389,596.106140136719,7.73231601715088,1.20710682868958,20.2299995422363,438.415893554688,0.0,1.63388347625732,0.478553384542465,84.0,0.0,0.0883883461356163 -InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,14.0,0.833333313465118,602.770568847656,0.144337564706802,1.27903914451599,,0.0,1.57908487319946,0.40824830532074,0.0,5.0,0.0,62.0,0.491451144218445,0.5,0.647195637226105,1.0,174.0,744.02001953125,0.0879767164587975,0.686801135540009,0.0,0.585947334766388,0.0622089318931103,0.0,0.0,0.0,0.0,7.86949872970581,13.7199764251709,0.0,1.0,4.92002725601196,5.0,14.8309259414673,0.0,0.0,3.51174640655518,17.8309268951416,5.0,0.0,2.45862126350403,14.6923589706421,8.93287467956543,1.71087765693665,0.0,0.0,10.498556137085,1.18979144096375,0.0,6.44948959350586,0.166362881660461,0.0,1.0,-0.101951651275158,5.24377393722534,9.55102062225342,0.49821862578392,5.0,0.0,0,0.0,-0.0570257753133774,5.02422142028809,4.11615657806396,756.440368652344,0.098121128976345,3.0,0.287617295980453,0.0,832.637878417969,0.275965005159378,1.0,-0.0235652197152376,3.31708836555481,0.0,0.0,1019.81597900391,14.7579183578491,2.63299322128296,15.2700004577637,855.038513183594,0.0,0.813052535057068,1.23148417472839,264.0,4.74510288238525,0.20412415266037 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,19.0,0.54997193813324,436.848754882812,0.146608799695969,3.77983808517456,,0.0,4.35032272338867,1.13128232955933,,0.0,0.429300367832184,62.0,0.497080266475677,0.5,0.537392854690552,0.0,119.0,133.070007324219,0.0240562614053488,0.488930910825729,2.44179677963257,0.738012313842773,0.0322748608887196,0.25,0.0,0.0,0.0,6.20668458938599,17.592321395874,2.38110160827637,,3.14513397216797,3.0,15.8783264160156,0.0,0.0,2.15909051895142,22.2062301635742,0.0,0.0,1.38682103157043,24.0925922393799,10.0080718994141,0.814142048358917,0.0,,22.7790622711182,0.431473970413208,0.0,6.03658103942871,0.196679979562759,0.0,1.0,0.0265110768377781,5.60576343536377,11.0769233703613,0.156404346227646,6.0,0.0,0,,-0.0533232837915421,4.48148155212402,4.13821697235107,475.940338134766,-0.104437246918678,2.47933888435364,0.0604724064469337,0.0,544.065551757812,0.259536743164062,3.0,0.012575970031321,3.31346035003662,,0.0,721.124938964844,2.38110160827637,1.93341875076294,88.5100021362305,680.466613769531,0.0503840893507004,2.51677393913269,1.08348917961121,234.0,4.58575630187988,0.0680413842201233 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,10.0,0.0680413842201233,185.205307006836,0.20412415266037,1.55802857875824,,1.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.641088485717773,0.400000005960464,0.640950441360474,1.0,67.0,217.020004272461,0.0240562614053488,0.670455992221832,0.0,0.772790372371674,0.0652223899960518,0.0,0.0,0.0,0.0,5.94329452514648,17.0727424621582,1.65096366405487,,3.09365582466125,3.0,11.1179227828979,1.31037068367004,0.0,2.43216729164124,16.2358455657959,1.0,1.31037068367004,1.48328006267548,16.6781177520752,6.85337114334106,0.86726450920105,1.0,,8.06966018676758,0.471084147691727,0.0,4.19837713241577,0.0458443500101566,0.0,0.666666686534882,-0.010837989859283,3.87279200553894,7.11111116409302,0.177690327167511,5.0,0.0,0,,-0.0240701902657747,2.72222232818604,2.86036610603333,510.823852539062,0.0139094227924943,1.70414197444916,0.0157485194504261,0.0,554.21533203125,0.413663417100906,3.0,0.00115247489884496,1.81676292419434,,0.0,694.37548828125,1.65096366405487,1.33160018920898,26.0200004577637,528.603393554688,0.0545544736087322,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,37.0099983215332,0.0,0.0,0.0,0.894219398498535,0.0,0.0,0.0,2.0,0.0,2.27005553245544,4.77446889877319,0.0,0.0,0.977283895015717,0.0,3.33209204673767,1.41421353816986,2.0,0.371785014867783,2.33209204673767,0.0,0.0,0.096225045621395,1.33209192752838,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.137713983654976,0.0,0.5,-0.0556201115250587,1.0,4.0,0.0,1.0,0.0,1,0.0,-0.0122001171112061,3.0,0.5,81.6017379760742,-0.00103676482103765,4.0,0.0,0.0,64.2808227539062,0.0,0.0,0.0,0.0,1.0,0.0,38.6713829040527,1.0,0.0,17.0699996948242,14.9384889602661,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,11.0,0.19245009124279,167.102127075195,0.131445854902267,1.40419375896454,,0.0,1.49826681613922,0.788675129413605,,0.0,0.16666667163372,46.0,0.276023805141449,0.5,0.230874732136726,0.0,88.0,135.039993286133,0.0277777779847383,0.199774220585823,0.721124768257141,0.754790723323822,0.0248451996594667,0.0,0.0,0.0,0.0,5.02032470703125,12.6833953857422,0.333333343267441,,2.63372921943665,4.0,11.6052093505859,0.0,0.0,1.77350759506226,15.4352073669434,0.0,0.0,1.06052780151367,13.3249225616455,7.56047773361206,0.574348509311676,0.0,,7.8266453742981,0.346924364566803,0.0,4.69837713241577,0.112610802054405,0.0,1.0,-0.0143555505201221,4.26396894454956,8.10000038146973,0.112043373286724,6.0,0.0,0,,-0.0114610809832811,3.40828394889832,3.00332260131836,365.423767089844,7.14058623998426e-05,2.28571438789368,0.0202860198915005,0.0,399.888641357422,0.186338990926743,2.0,-0.0347363166511059,1.95252978801727,,0.0,491.731048583984,3.30192732810974,1.44913530349731,54.3699989318848,380.137878417969,0.0124225998297334,1.44868838787079,0.919957399368286,120.0,5.65685415267944,0.0833333358168602 -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,26.0,2.03778409957886,1278.41625976562,0.332161635160446,3.82268643379211,0.0,0.0,5.43558216094971,0.871785044670105,1.0,1.0,0.247599765658379,90.0,0.842227101325989,0.444444447755814,1.13913536071777,2.0,259.0,689.02001953125,0.080686129629612,1.33568215370178,0.0,0.524896502494812,0.0867257416248322,0.0,0.0,0.0,0.25,9.29710578918457,18.5489387512207,5.08567523956299,0.0,5.68246126174927,9.0,19.9962768554688,0.0,0.0,4.1406364440918,27.9925518035889,0.0,0.0,2.99884247779846,28.6567363739014,11.6649255752563,2.12662243843079,0.0,0.0,23.7670211791992,1.49530744552612,1.0,8.343337059021,0.272335708141327,0.0,0.800000011920929,-0.0794417187571526,7.3152494430542,12.055401802063,0.779245018959045,11.0,1.0,0,0.0,-0.0433403067290783,5.32544374465942,6.2953028678894,1063.77868652344,-0.104579694569111,2.55999994277954,0.480264037847519,2.0,1245.64038085938,0.382821500301361,3.0,0.0907880291342735,5.40602111816406,1.0,0.0,1713.26086425781,12.5060062408447,4.47794342041016,26.2999992370605,1672.50402832031,0.0656214579939842,2.28752446174622,2.79184579849243,500.0,16.5180625915527,0.240950956940651 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,16.0,0.441768229007721,359.346008300781,0.609807968139648,5.35204410552979,0.0,3.0,6.70903396606445,2.12159109115601,1.0,4.0,0.348461717367172,64.0,2.41060328483582,0.25,3.5973014831543,0.0,82.0,790.010009765625,0.131094351410866,4.37629842758179,0.0,0.664965629577637,0.397825986146927,0.0,0.94494080543518,0.0,0.0,7.81402587890625,11.7744693756104,0.0,0.0,4.72052669525146,0.0,12.6641836166382,3.88832259178162,0.0,4.92969131469727,21.9925518035889,3.0,1.19055080413818,3.535888671875,16.6641845703125,8.11288452148438,2.74410462379456,0.0,0.0,7.0,1.95548141002655,1.0,5.01938533782959,0.154349341988564,0.0,0.333333343267441,-0.0509550981223583,5.75029182434082,7.63888883590698,1.28845119476318,0.0,0.0,0,0.0,-0.0452691540122032,2.02500009536743,4.18026924133301,716.281799316406,0.0132318278774619,1.11111116409302,0.31605926156044,4.0,853.23583984375,1.51357626914978,0.0,0.00581775000318885,3.5172643661499,0.0,0.219913199543953,1303.12097167969,3.30192732810974,2.52887463569641,9.22999954223633,1003.68017578125,0.262188702821732,3.25685596466064,1.71241521835327,128.0,2.82842707633972,0.174230858683586 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,7.0,0.0,91.2741775512695,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.329329013824463,0.400000005960464,0.259733587503433,0.0,58.0,140.020004272461,0.0277777779847383,0.316126346588135,0.0,0.606096148490906,0.0475345477461815,0.0,0.0,0.0,0.0,5.0206446647644,16.0727424621582,0.333333343267441,,2.67698907852173,4.0,10.1179227828979,0.0,0.0,1.98798704147339,14.2358455657959,0.0,0.0,1.12198138237,11.2358455657959,5.98312759399414,0.588768482208252,1.0,,4.11792278289795,0.440440118312836,0.0,3.78769373893738,0.0410009883344173,0.0,0.666666686534882,-0.0123502882197499,3.3650438785553,6.125,0.095069095492363,6.0,0.0,0,,-0.00201437715440989,2.51999998092651,2.30453038215637,411.37646484375,-0.0010634494246915,1.79999995231628,0.0,0.0,436.046875,0.285207271575928,2.0,-0.0180799681693316,1.4267463684082,,0.0,513.993774414062,3.30192732810974,1.30473780632019,26.0200004577637,341.955291748047,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -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%29,18.0,0.638071179389954,662.45751953125,0.144337564706802,2.08377695083618,,2.0,2.18682599067688,3.22474479675293,,2.0,0.0,108.0,0.643950521945953,0.999000012874603,0.879652798175812,0.0,755359680.0,2104.07006835938,0.0641500279307365,0.755724489688873,3.0,,0.0453609228134155,0.0,9.99999971718069e-10,0.0,0.0,15.0751514434814,34.9456062316895,4.76220293421648e-06,0.0,8.6498966217041,10.0,34.5579681396484,0.000374490773538128,0.0,6.28520107269287,35.3115539550781,2.0,0.000192224906641059,2.80100440979004,18.3323707580566,19.2946815490723,1.97175669670105,2.0,0.0,14.664740562439,1.12847018241882,2.0,11.5753870010376,0.323518097400665,0.0,999.0009765625,-0.224597156047821,11.2671699523926,25.0,0.429300367832184,0.0,0.0,0,,0.0631789118051529,14.1066665649414,5.0589656829834,1184.41479492188,-0.000317534140776843,20.1666660308838,0.195478409528732,14.0,1223.78674316406,0.977966368198395,2.0,-2.29255383601412e-05,4.17901706695557,,0.0289036650210619,1440.08154296875,0.0,2.90913558006287,135.020004272461,976.680969238281,0.0,1.28445708751678,1.19104409217834,199999995904.0,0.00104044668842107,0.20412415266037 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,6.0,0.0,133.453216552734,0.0,0.348461717367172,0.0,1.0,0.288675129413605,0.288675129413605,0.0,3.0,0.0,28.0,0.117254346609116,0.5,0.082911342382431,0.0,63.0,305.010009765625,0.0,0.0719958618283272,0.0,0.688158929347992,0.0,0.0,0.16666667163372,0.0,0.0,5.2232346534729,8.77446937561035,0.0,0.0,2.95090413093567,0.0,7.33209180831909,3.13459134101868,0.0,1.82469296455383,7.66418409347534,1.0,0.70710676908493,1.02350127696991,6.66418409347534,6.40577745437622,0.480806648731232,0.0,0.0,4.33209180831909,0.252274721860886,1.0,3.80806040763855,0.094791166484356,1.0,1.0,-0.0441078767180443,2.65564846992493,8.0,0.0589255653321743,0.0,0.0,0,1.0,-0.00416907155886292,5.14285707473755,1.74740028381348,290.268768310547,0.000961047306191176,5.0,0.0,4.0,275.775817871094,0.0912870913743973,0.0,-7.76457018218935e-05,0.75670999288559,0.0,0.0,262.779266357422,3.14734530448914,0.492799282073975,20.2299995422363,206.448318481445,0.0,0.492799282073975,0.144337564706802,76.0,2.55577230453491,0.0 -InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,5.0,0.0,34.564151763916,0.102062076330185,0.433012694120407,0.0,1.0,0.40824830532074,0.288675129413605,0.0,0.0,0.0,30.0,0.149071201682091,0.25,0.129099443554878,0.0,45.0,154.009994506836,0.0248451996594667,0.099380798637867,0.0,0.526324093341827,0.0248451996594667,0.0,0.0,0.0,0.0,4.25661468505859,7.35998821258545,0.0,0.0,2.27048087120056,4.0,7.33237028121948,1.3731781244278,1.0,1.47111880779266,8.49855613708496,1.0,1.0,0.812775373458862,5.16618537902832,5.11288404464722,0.448139190673828,0.0,1.0,1.0,0.247659906744957,0.0,3.3938467502594,0.0781575813889503,0.0,0.333333343267441,-0.0330635271966457,2.74318218231201,5.14285707473755,0.0496903993189335,4.0,0.0,0,0.0,-0.0143486289307475,2.34375,1.89384686946869,283.827911376953,0.00725735398009419,1.5,0.0,0.0,291.889862060547,0.129099443554878,1.0,0.0010760105215013,1.30671286582947,0.0,0.0,324.106719970703,3.96540641784668,0.901047587394714,12.8900003433228,196.17121887207,0.0,0.40824830532074,0.20412415266037,42.0,2.14913988113403,0.102062076330185 -InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,5.0,0.0,92.3272857666016,0.0,0.40824830532074,0.0,0.0,0.20412415266037,0.288675129413605,0.0,1.0,0.0,24.0,0.135393664240837,0.400000005960464,0.086066298186779,0.0,45.0,214.009994506836,0.0,0.0304290316998959,0.0,0.655468165874481,0.0,0.0,0.200000002980232,2.0,0.0,4.30058479309082,7.77446889877319,0.0,0.0,2.22452545166016,0.0,6.33209180831909,2.80396580696106,2.0,1.32742726802826,6.66418409347534,0.0,0.81649661064148,0.680234611034393,5.66418409347534,5.69867038726807,0.266985684633255,0.0,0.0,3.33209204673767,0.0680413842201233,1.0,3.30806040763855,0.0842875465750694,0.0,0.666666686534882,-0.0277638174593449,2.30209517478943,7.0,0.0,2.0,0.0,2,1.0,-0.0198554992675781,4.16666650772095,1.47839784622192,268.202178955078,0.00437680585309863,3.83999991416931,0.0,2.0,251.338256835938,0.105409257113934,0.0,0.00108757987618446,0.696923434734344,0.0,0.0,237.211700439453,1.65096366405487,0.20412415266037,20.2299995422363,174.381042480469,0.0,0.492799282073975,0.0,50.0,2.38110160827637,0.0 -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%2Fs1,14.0,0.196418553590775,469.149505615234,0.175366476178169,2.72335362434387,0.0,3.0,2.77096581459045,0.993793487548828,0.0,3.0,0.232307806611061,52.0,1.52066850662231,0.5,1.88056206703186,0.0,95.0,851.010009765625,0.0680413842201233,1.93211650848389,0.0,0.769012808799744,0.137754127383232,0.0,0.721124768257141,0.0,0.0,7.87793493270874,11.7744693756104,3.14734530448914,0.0,4.78990936279297,0.0,11.3320922851562,2.88884544372559,0.0,4.39344358444214,15.6641836166382,3.0,4.83966255187988,2.98719000816345,14.9962759017944,8.43072128295898,2.15188241004944,0.0,0.0,11.3283681869507,1.3444105386734,4.0,5.10906076431274,0.0752622708678246,0.0,1.0,-0.0240425206720829,4.80337953567505,9.09090900421143,0.915320217609406,0.0,0.0,0,1.0,-0.0120851658284664,3.59999990463257,3.35415959358215,642.672729492188,-0.00141777843236923,2.21453285217285,0.174703046679497,4.0,708.489624023438,0.863500475883484,0.0,-8.63958412082866e-05,2.6792049407959,0.0,0.0,915.533935546875,1.65096366405487,1.46274888515472,20.2299995422363,795.748779296875,0.179115906357765,1.83847367763519,1.04373681545258,150.0,6.83080291748047,0.0680413842201233 -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%29,21.0,0.992761492729187,901.506713867188,0.203614637255669,2.97497844696045,,0.0,3.57279539108276,0.811611413955688,,0.0,0.19245009124279,78.0,0.489169985055923,0.444444447755814,0.573345720767975,1.0,238.0,544.030029296875,0.0598527938127518,0.55139684677124,0.25,0.50982791185379,0.0406558699905872,0.0,0.0,0.0,0.0,8.53779315948486,17.9089260101318,3.14734530448914,,4.8824610710144,9.0,17.9965553283691,0.0,1.0,3.28810834884644,24.0482978820801,0.0,0.0,2.13614797592163,23.6572933197021,11.3804693222046,1.3477668762207,0.0,,20.4869499206543,0.817752182483673,0.0,7.7708568572998,0.190775126218796,0.0,0.800000011920929,-0.0956459268927574,6.64261770248413,12.4567470550537,0.30809023976326,11.0,1.0,0,,0.0347440615296364,6.07438039779663,5.33859014511108,886.784606933594,-0.0913020819425583,3.49519896507263,0.158401027321815,0.0,994.983459472656,0.261254101991653,3.0,0.0721845552325249,4.31372308731079,,0.0,1272.59228515625,10.1548261642456,3.08332085609436,52.8199996948242,1175.03601074219,0.0330676548182964,1.87561523914337,1.59447717666626,459.0,11.4499855041504,0.185395404696465 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,18.0,0.916116058826447,740.564514160156,0.117851130664349,2.28553605079651,,0.0,2.983478307724,0.52578341960907,,0.0,0.19245009124279,68.0,0.461675941944122,0.5,0.561244547367096,2.0,183.0,394.019989013672,0.0569202154874802,0.575930237770081,0.0,0.775291204452515,0.0284601077437401,0.0,0.0,0.0,0.0,7.55161428451538,15.1344566345215,2.38110160827637,0.0,4.37522268295288,9.0,15.6644620895386,0.0,2.0,2.93103837966919,19.9965553283691,0.0,0.0,1.97848701477051,19.4945526123047,9.8031187057495,1.25948309898376,0.0,1.0,15.494553565979,0.787653148174286,0.0,6.87700986862183,0.203898578882217,0.0,1.0,-0.0811159685254097,5.65529680252075,10.5155553817749,0.30060750246048,8.0,1.0,0,,-0.00405489234253764,5.18559551239014,4.78679990768433,774.247985839844,0.0195363946259022,2.75,0.165538117289543,0.0,870.599670410156,0.217697709798813,2.0,-0.0962758138775826,3.70480060577393,,0.0,1105.59887695312,11.3306121826172,2.8459792137146,29.9599990844727,1009.05926513672,0.0340206921100616,1.54151904582977,1.33883595466614,307.0,11.1108913421631,0.20412415266037 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,11.0,0.328532844781876,218.361679077148,0.131445854902267,1.52280783653259,,1.0,1.98179233074188,0.788675129413605,,0.0,0.16666667163372,46.0,0.363750547170639,0.400000005960464,0.382940888404846,1.0,80.0,199.029998779297,0.0277777779847383,0.361588805913925,0.5,0.514082014560699,0.0402003787457943,0.0,0.0,0.0,0.0,5.57311105728149,11.9089260101318,0.5,,2.91012239456177,4.0,11.2731170654297,1.51967132091522,0.0,2.09611320495605,14.7710237503052,1.0,1.15470051765442,1.21247494220734,12.660737991333,7.56047773361206,0.741532921791077,0.0,,8.66073799133301,0.424194931983948,0.0,4.69837713241577,0.0582411661744118,0.0,0.666666686534882,-0.000891415576916188,4.27587413787842,8.10000038146973,0.137053743004799,5.0,0.0,0,,-0.0195172075182199,3.40828394889832,2.91976571083069,410.741973876953,-0.00891489256173372,2.28571438789368,0.037854228168726,0.0,447.344329833984,0.278470069169998,2.0,0.00704909535124898,2.08652830123901,,0.0,551.369934082031,3.53277564048767,1.57210290431976,34.1399993896484,429.299224853516,0.0124225998297334,1.38960480690002,0.603098630905151,117.0,5.11154460906982,0.0833333358168602 -InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,20.0,0.0,0.0,0.0,0.0,20.0,176.009994506836,0.0,0.0,0.0,0.276457011699677,0.0,0.0,0.0,0.0,0.0,3.32842707633972,5.35998821258545,0.0,0.0,2.20710682868958,0.0,5.33237028121948,0.0,0.0,1.45710682868958,5.33237028121948,2.0,0.0,0.95710676908493,0.0,3.5355339050293,0.625,0.0,0.0,0.0,0.0,0.0,2.5,0.0641189962625504,0.0,0.0,-0.0346897058188915,1.76776695251465,3.20000004768372,0.0,0.0,0.0,0,0.0,0.00263020768761635,1.44000005722046,1.25,181.34294128418,0.0,0.639999985694885,0.0,2.0,181.298812866211,0.0,0.0,0.0,0.883883476257324,0.0,0.0,181.260498046875,4.24264049530029,0.0,12.8900003433228,0.0,0.0,0.0,0.0,15.0,0.0,0.0 -InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,12.0,0.212378948926926,278.683288574219,0.184195280075073,1.83720648288727,,0.0,2.34755921363831,0.6910440325737,,0.0,0.117851130664349,46.0,0.493184357881546,0.400000005960464,0.503057897090912,1.0,80.0,135.029998779297,0.0240562614053488,0.55524343252182,0.0,0.635210514068604,0.0531942546367645,0.0,0.0,0.0,0.0,5.89050817489624,18.4327297210693,1.65096366405487,,3.06726241111755,3.0,12.2841081619263,0.0,0.0,2.27981162071228,17.4020309448242,0.0,0.0,1.37088894844055,16.7344017028809,7.56047773361206,0.797429203987122,1.0,,11.7620182037354,0.511216402053833,0.0,4.73638200759888,0.141130000352859,0.0,0.666666686534882,-0.0284731406718493,4.06383609771729,8.10000038146973,0.150086522102356,5.0,0.0,0,,-0.00796394236385822,3.40828394889832,3.14904141426086,527.452514648438,-0.0369851142168045,1.99111115932465,0.0282671600580215,0.0,579.319946289062,0.344484359025955,3.0,-0.0381207205355167,2.21913194656372,,0.0,727.70849609375,2.62074136734009,1.67126762866974,49.810001373291,596.498962402344,0.0240562614053488,1.4182003736496,0.587806642055511,115.0,7.48569059371948,0.0680413842201233 -InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,5.0,0.0,157.377151489258,0.0,2.04124140739441,0.0,4.0,1.0206207036972,1.96890842914581,1.0,0.0,0.0,34.0,0.347852885723114,0.5,0.65824830532074,0.0,45.0,305.019989013672,0.0,0.268728733062744,0.0,0.867277026176453,0.0,0.0,2.12132024765015,0.0,0.5,5.8164963722229,9.54893779754639,0.0,0.0,2.61237239837646,0.0,7.99627590179443,0.0,1.0,2.70601606369019,12.434928894043,4.0,1.75476539134979,0.449914962053299,5.33209180831909,6.78445720672607,0.431186228990555,0.0,0.0,6.99627590179443,0.0,0.0,3.41650223731995,0.262800455093384,0.0,1.0,-0.147773697972298,4.15863132476807,8.0,0.0,0.0,1.0,0,0.0,0.0218530427664518,2.51999998092651,1.0206207036972,285.093475341797,0.00903296656906605,7.19999980926514,0.0,0.0,283.114807128906,1.19570577144623,0.0,-0.0145125342532992,1.22474491596222,1.0,0.20412415266037,345.736572265625,0.0,0.0,26.2999992370605,174.611709594727,0.0,0.81649661064148,0.0,66.0,0.0,0.0 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,19.0,1.75953793525696,757.345520019531,0.606913268566132,3.26907587051392,0.0,0.0,4.51325750350952,0.605498850345612,0.0,0.0,0.191638320684433,72.0,0.63502824306488,0.333333343267441,0.946447789669037,2.0,144.0,373.010009765625,0.114481121301651,1.06214082241058,0.0,0.688163578510284,0.135509967803955,0.0,0.0,0.0,0.0,7.02705049514771,13.7744693756104,4.24264049530029,0.0,4.31294870376587,8.0,15.6641836166382,0.0,0.0,3.0943808555603,22.3283672332764,0.0,0.0,2.28420662879944,20.3283672332764,8.67336177825928,1.67476642131805,0.0,0.0,13.6641836166382,1.14431822299957,0.0,6.44948959350586,0.116519190371037,0.0,0.5,-0.0506212674081326,5.65248489379883,8.31999969482422,0.572757482528687,10.0,0.0,0,0.0,-0.0132126193493605,3.2925169467926,5.09118461608887,810.416870117188,0.00429434049874544,1.33333337306976,0.342233896255493,0.0,967.120849609375,0.262188702821732,0.0,0.00116050860378891,4.57416725158691,0.0,0.0,1378.9345703125,9.71420001983643,3.82056403160095,13.1400003433228,1187.46081542969,0.0548540242016315,1.78323984146118,2.41376352310181,219.0,13.1604700088501,0.388888895511627 -InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,19.0,0.426967412233353,930.196899414062,0.218443363904953,4.19459772109985,0.0,4.0,4.70335006713867,1.81227850914001,0.0,3.0,0.367851138114929,68.0,1.89396524429321,0.428571432828903,2.82041382789612,2.0,153.0,974.010009765625,0.0441941730678082,2.93214631080627,0.0,0.831268906593323,0.158098042011261,0.0,1.3747296333313,2.0,0.0,9.68426895141602,14.7744693756104,1.31037068367004,0.0,5.32191467285156,0.0,14.3320922851562,5.93121337890625,0.0,4.87542581558228,20.6641845703125,4.0,4.37765836715698,3.027174949646,19.3320922851562,10.7675848007202,2.21103620529175,0.0,0.0,15.3320922851562,1.20450508594513,0.0,6.43235731124878,0.128190889954567,0.0,0.75,-0.0316778309643269,6.43578386306763,12.0714282989502,0.852577865123749,3.0,3.0,0,0.0,-0.0346379764378071,4.67999982833862,4.22625827789307,953.084106445312,-0.00588914006948471,3.27272725105286,0.194149136543274,3.0,1072.49426269531,1.32390344142914,0.0,0.00429035071283579,3.22459936141968,1.0,0.176776692271233,1463.72277832031,4.20685720443726,1.96971929073334,17.0699996948242,1352.49011230469,0.225261896848679,2.77725625038147,1.6204639673233,301.0,6.53404712677002,0.0589255653321743 -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,30.0,2.01636552810669,1382.84252929688,0.216506347060204,4.48149061203003,0.0,0.0,5.86603355407715,1.5391491651535,3.0,0.0,0.0,116.0,0.578200161457062,0.5,0.863860070705414,0.0,389.0,1094.05004882812,0.096225045621395,0.894126117229462,0.0,0.989524841308594,0.039283711463213,0.0,0.0,0.0,1.5,12.4644031524658,31.7482891082764,0.75,0.0,7.44041633605957,15.0,35.7372817993164,0.0,0.0,5.02131128311157,44.3758850097656,0.0,0.0,3.20756149291992,44.454418182373,15.9599733352661,2.20061659812927,0.0,0.0,46.4469680786133,1.40095007419586,0.0,11.2348947525024,0.483807504177094,0.0,1.0,-0.506972551345825,9.9351406097412,17.8111991882324,0.587364912033081,18.0,0.0,0,0.0,0.454294919967651,8.90909099578857,7.51865768432617,1091.63464355469,-0.156585097312927,5.78566741943359,0.358336418867111,0.0,1224.14074707031,0.386789679527283,3.0,-0.0672247484326363,6.51456165313721,1.0,0.0186432246118784,1567.36572265625,21.5464973449707,5.06800699234009,54.5699996948242,1456.13562011719,0.0,2.34442329406738,2.78458404541016,1204.0,11.8764972686768,0.306186228990555 -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%29,7.0,0.0,101.468994140625,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.436435788869858,0.400000005960464,0.344206035137177,0.0,58.0,88.0199966430664,0.0277777779847383,0.499412149190903,0.0,0.556506454944611,0.0629940778017044,0.0,0.0,0.0,0.0,5.57718801498413,23.4255065917969,0.333333343267441,,2.95526051521301,4.0,11.9034748077393,0.0,0.0,2.30930733680725,17.8069496154785,0.0,0.0,1.30749583244324,14.8069496154785,5.98312759399414,0.681525647640228,0.0,0.0,5.90347480773926,0.59917026758194,0.0,3.78769373893738,0.0509229935705662,0.0,0.666666686534882,-0.0152897946536541,3.3650438785553,6.125,0.125988155603409,6.0,0.0,0,,-0.00233003846369684,2.51999998092651,2.30453038215637,452.600219726562,-0.00136178592219949,1.79999995231628,0.0,0.0,480.79052734375,0.377964466810226,2.0,-0.0231314580887556,1.4267463684082,,0.0,564.630737304688,3.30192732810974,1.30473780632019,0.0,375.508026123047,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,8.0,0.301776707172394,308.383331298828,0.0,0.0,0.0,1.0,0.0,0.0,0.0,9.0,0.0,38.0,0.0,0.5,0.0,0.0,150.0,914.010009765625,0.0,0.0,0.0,0.385642975568771,0.0,0.0,0.0,0.0,0.0,7.8111743927002,11.7744693756104,0.0,0.0,5.02333450317383,0.0,10.3320922851562,2.17015647888184,0.0,3.1984806060791,9.33209228515625,2.0,0.0,2.01166725158691,8.33209228515625,8.3639612197876,1.24568688869476,0.0,0.0,7.33209180831909,0.755833625793457,0.0,5.41421365737915,0.0834003686904907,0.0,1.0,-0.0336307436227798,3.47487378120422,11.0,0.446066737174988,0.0,0.0,0,1.0,-0.00744553282856941,10.0,2.20710682868958,474.577545166016,-0.000603174732532352,10.0,0.252916812896729,8.0,450.597717285156,0.0,0.0,-2.04328189283842e-05,1.38388347625732,0.0,0.0,410.388275146484,13.1851243972778,0.853553414344788,20.2299995422363,361.430480957031,0.0,0.0,0.515165030956268,220.0,0.0,0.0 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,15.0,0.406526267528534,385.235687255859,0.164266422390938,2.42161870002747,,3.0,2.66466617584229,0.52578341960907,,0.0,0.19245009124279,50.0,0.609068870544434,0.5,0.751061797142029,1.0,97.0,419.019989013672,0.0240562614053488,0.641962587833405,0.0,0.996261537075043,0.0436981171369553,0.0,0.655185341835022,0.0,0.0,7.04854726791382,12.5489377975464,2.38110160827637,,3.46876192092896,3.0,12.3283681869507,2.43318581581116,0.0,2.28753328323364,15.3283681869507,1.0,3.80744242668152,1.67422485351562,16.9925518035889,8.26758480072021,1.03659951686859,0.0,,11.4386529922485,0.493026673793793,0.0,5.29122352600098,0.300519555807114,0.0,1.0,-0.169532507658005,4.12667608261108,9.09090900421143,0.18955272436142,5.0,0.0,0,,0.0200326517224312,4.13265323638916,3.68572473526001,530.377807617188,-0.0629015788435936,1.9753086566925,0.0749630704522133,0.0,581.922058105469,0.242851123213768,3.0,0.139449030160904,2.70473051071167,,0.0,744.264831542969,2.38110160827637,1.62027525901794,18.4599990844727,696.878234863281,0.0589255653321743,1.63915002346039,0.786432921886444,150.0,4.58575630187988,0.0680413842201233 -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%2C1-2H3,21.0,1.08299374580383,856.695251464844,0.144337564706802,2.10492348670959,,2.0,2.62386274337769,0.537457466125488,,5.0,0.0833333358168602,74.0,0.423181384801865,0.5,0.515020430088043,1.0,303.0,1097.03002929688,0.0240562614053488,0.534224450588226,0.0,0.769331514835358,0.0335307456552982,0.0,0.100000001490116,1.0,0.365148365497589,10.5696802139282,19.3234062194824,1.65096366405487,,6.0746898651123,3.0,18.6604595184326,3.5966112613678,1.0,3.93726968765259,21.9925518035889,2.0,1.23050880432129,2.57922148704529,24.0991134643555,12.5102252960205,1.58769059181213,0.0,,20.6567363739014,0.991406619548798,0.0,8.31239128112793,0.436508595943451,0.0,1.0,-0.213224649429321,6.21862268447876,15.0588235855103,0.489290118217468,5.0,0.0,0,,-0.0571882985532284,9.0,5.02865123748779,841.335021972656,0.15274803340435,5.44444465637207,0.264237940311432,4.0,905.096130371094,0.214076176285744,3.0,-0.191196873784065,3.68484449386597,,0.0,1090.64880371094,10.111554145813,2.81112456321716,35.5299987792969,1072.39001464844,0.0138888889923692,1.43631136417389,1.81620156764984,618.0,8.7603759765625,0.0680413842201233 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,3.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,1.56066012382507,0.0,1.0,0.0,24.0,0.609867811203003,0.333333343267441,0.230508372187614,0.0,24.0,34.0400009155273,0.0,0.0,0.0,0.610322952270508,0.0,0.0,0.0,0.0,0.0,5.05600070953369,29.9127292633057,0.0,0.0,2.37062120437622,0.0,11.1873044967651,0.0,0.0,3.28936100006104,36.3255653381348,2.0,0.0,0.537852883338928,11.7959566116333,5.207106590271,0.0,0.0,0.0,0.0,0.0,0.0,2.56066012382507,0.239392504096031,0.0,0.5,-0.0809684842824936,2.91421365737915,6.0,0.0,0.0,0.0,0,1.0,-0.111551217734814,1.63265311717987,1.06066012382507,309.586181640625,0.0728234425187111,5.33333349227905,0.0,0.0,307.542694091797,2.09263730049133,0.0,0.0,0.0,0.0,0.515432417392731,328.031677246094,0.0,0.0,20.2299995422363,96.158592224121,0.0,1.06066012382507,0.0,28.0,0.0,0.0 -InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.999000012874603,0.0,0.0,-294967296.0,4.03999996185303,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.02456390857697,7.74374914169312,0.0,0.0,0.258198887109756,0.0,2.71997618675232,0.0,0.0,0.0,1.35998809337616,0.0,0.0,0.0,0.0,2.70710682868958,0.0,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.00289858062751591,0.0,999.0009765625,-0.00120552268344909,0.70710676908493,9.0,0.0,0.0,0.0,0,0.0,-0.000243767673964612,12.0,0.0,32.0300483703613,0.0,,0.0,0.0,22.0020027160645,0.0,0.0,0.0,0.0,0.0,0.0,9.55810642242432,0.0,0.0,38.3800010681152,0.0,0.0,0.0,0.0,3000000000.0,0.0,0.0 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,21.0,0.650820195674896,567.191162109375,0.17526113986969,3.72613835334778,,1.0,5.50993871688843,1.39756846427917,,0.0,0.517399609088898,68.0,0.71903783082962,0.333333343267441,0.770713925361633,1.0,134.0,218.070007324219,0.020833333954215,0.854152739048004,2.25160002708435,0.484951496124268,0.0487841814756393,0.25,0.0,0.0,0.0,7.12933444976807,18.592321395874,3.53277564048767,,3.55581760406494,2.0,16.8783264160156,0.70710676908493,0.0,2.64462018013,24.2062301635742,1.0,1.94196712970734,1.67264795303345,25.8712196350098,10.8783149719238,0.986880838871002,0.0,,22.5624942779541,0.590907156467438,0.0,6.43042802810669,0.183328747749329,0.0,0.5,0.00673824455589056,6.2197732925415,12.0714282989502,0.237114802002907,5.0,0.0,0,,-0.0202541593462229,4.67999982833862,4.62147760391235,569.2880859375,-0.0452435165643692,2.75,0.0840884298086166,0.0,654.679321289062,0.413860201835632,4.0,-0.0438991710543633,3.19825744628906,,0.0,891.355834960938,0.5,2.52186107635498,88.5100021362305,853.014221191406,0.0698895081877708,3.07431793212891,1.48944389820099,286.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,7.0,0.144337564706802,92.2054672241211,0.0721687823534012,0.594861328601837,0.0,0.0,0.492799282073975,0.20412415266037,0.0,5.0,0.0,34.0,0.208113878965378,0.400000005960464,0.238415777683258,0.0,60.0,305.019989013672,0.0883883461356163,0.208113878965378,0.0,0.777084589004517,0.0395284704864025,0.0,0.0,0.0,0.0,4.92996120452881,9.13445663452148,0.0,0.0,3.13071346282959,0.0,8.719651222229,0.0,0.0,2.22688794136047,9.66446208953857,0.0,0.0,1.57213497161865,7.99655437469482,5.81999111175537,1.05989062786102,0.0,0.0,3.83036923408508,0.712844133377075,0.0,3.9318516254425,0.0232657622545958,0.0,0.666666686534882,0.0058974833227694,2.91228413581848,6.125,0.129056945443153,1.0,1.0,0,1.0,-0.0105061186477542,3.11111116409302,2.30209517478943,348.385192871094,-0.00612894864752889,1.79999995231628,0.0353553406894207,5.0,365.611114501953,0.111803397536278,0.0,-0.000845108355861157,1.59538793563843,0.0,0.0,411.458740234375,6.08364343643188,1.10517168045044,32.5900001525879,284.576232910156,0.0,0.492799282073975,0.348461717367172,64.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,6.0,0.176776692271233,210.947860717773,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,30.0,0.0,0.5,0.0,0.0,96.0,657.010009765625,0.0,0.0,0.0,0.757947742938995,0.0,0.0,0.0,0.0,0.0,6.52709770202637,9.35998821258545,0.0,0.0,4.11535501480103,0.0,8.16618537902832,2.07099652290344,0.0,2.55644202232361,7.16618537902832,2.0,0.0,1.55767750740051,6.16618537902832,6.94974756240845,0.924667656421661,1.0,0.0,5.16618537902832,0.528838753700256,0.0,4.41421365737915,0.0296331718564034,0.0,1.0,-0.0120891109108925,2.76776695251465,9.0,0.285557121038437,0.0,0.0,0,0.0,-0.00252518872730434,8.0,1.70710682868958,381.587432861328,-0.000196016044355929,8.0,0.139419376850128,6.0,354.840148925781,0.0,0.0,-6.19201682638959e-06,1.03033006191254,0.0,0.0,312.679534912109,9.33325862884521,0.603553414344788,26.0200004577637,263.27392578125,0.0,0.0,0.338388353586197,120.0,0.0,0.0 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,5.0,0.0,36.9196434020996,0.102062076330185,0.433012694120407,,1.0,0.40824830532074,0.288675129413605,,0.0,0.0,30.0,0.19245009124279,0.25,0.16666667163372,1.0,45.0,183.0,0.0320750139653683,0.128300055861473,0.0,0.517741560935974,0.0320750139653683,0.0,0.0,0.0,0.0,4.38675117492676,7.0,0.0,,2.41068363189697,5.0,7.0,1.85053586959839,0.0,1.65470051765442,8.0,1.0,1.0,0.940455734729767,5.0,5.11288404464722,0.534377872943878,,,1.0,0.303561210632324,0.0,3.3938467502594,0.00145821506157517,0.0,0.333333343267441,-0.000488055811729282,2.74318218231201,5.14285707473755,0.0641500279307365,5.0,0.0,0,,-0.000225165713345632,2.34375,1.89384686946869,310.962677001953,-1.5397899915115e-05,1.5,0.0,0.0,320.438293457031,0.16666667163372,1.0,-4.88075784232933e-07,1.30671286582947,,0.0,355.858245849609,6.08364343643188,0.901047587394714,0.0,213.793838500977,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,0.308604001998901,362.819366455078,0.142258897423744,1.6048811674118,,1.0,1.69683313369751,0.901047587394714,,0.0,0.0,50.0,0.247869700193405,0.5,0.320910006761551,0.0,103.0,290.029998779297,0.0277777779847383,0.273969262838364,0.16666667163372,0.892374098300934,0.0248451996594667,0.0,0.0,0.0,0.0,6.15104198455811,12.9089260101318,1.19055080413818,,3.21579432487488,4.0,11.9965543746948,0.854574024677277,1.0,2.17886900901794,16.0482978820801,1.0,1.21644043922424,1.12064027786255,12.3286466598511,8.26758480072021,0.749407768249512,0.0,,10.7159271240234,0.407960265874863,0.0,5.18154048919678,0.187865033745766,0.0,1.0,-0.0881277248263359,4.76735210418701,9.09090900421143,0.159824520349503,6.0,1.0,0,,0.00757989939302206,4.13265323638916,2.8497359752655,494.740112304688,-0.037441223859787,3.26530623435974,0.0483729317784309,0.0,532.821838378906,0.249071195721626,2.0,0.052487701177597,2.44046878814697,,0.0,650.298767089844,3.53277564048767,1.57812106609344,52.8199996948242,518.221374511719,0.0,0.986532926559448,0.959275722503662,162.0,5.77497339248657,0.0833333358168602 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.595170080661774,0.333333343267441,0.0,0.0,19.0,29.0300006866455,0.0,0.0,0.0,0.356188267469406,0.0,0.0,0.0,0.0,0.0,4.68613719940186,28.1382598876953,0.0,0.0,2.51933932304382,0.0,9.85521221160889,0.0,0.0,2.13103771209717,17.5679664611816,2.0,0.0,1.04978132247925,17.4255065917969,4.28445720672607,0.0,0.0,0.0,0.0,0.0,1.0,2.27005553245544,0.152642473578453,0.0,0.5,-0.0496864542365074,1.80209517478943,5.0,0.0,0.0,0.0,0,0.0,-0.0685682073235512,2.25,0.81649661064148,242.588073730469,0.0419334247708321,4.0,0.0,0.0,218.266159057617,0.524890661239624,0.0,0.0,0.0,0.0,0.0,180.682388305664,0.0,0.0,0.0,68.0624389648438,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,9.0,0.348461717367172,283.881530761719,0.0721687823534012,0.61237245798111,,1.0,0.679412364959717,0.20412415266037,,2.0,0.0,42.0,0.19500832259655,0.428571432828903,0.227559179067612,1.0,107.0,439.010009765625,0.0320750139653683,0.219784736633301,0.0,0.594268262386322,0.0226804614067078,0.0,0.0,0.0,0.0,6.30096483230591,10.3599882125854,0.0,,3.67845058441162,5.0,10.3323707580566,1.71464776992798,0.0,2.26592874526978,11.3323707580566,3.0,0.25,1.42194879055023,9.33237075805664,7.23420429229736,0.865199267864227,0.0,,6.33237028121948,0.566729784011841,0.0,4.93185186386108,0.0671046748757362,0.0,0.75,-0.0422465465962887,3.64626431465149,8.10000038146973,0.216090485453606,5.0,0.0,0,,0.00629425328224897,4.76033067703247,2.69067072868347,493.571624755859,0.00306864851154387,3.11111116409302,0.0985707640647888,0.0,513.463195800781,0.117851130664349,1.0,-0.000493153347633779,1.96861410140991,,0.0,573.573486328125,8.73702907562256,1.51341998577118,12.0299997329712,459.897857666016,0.0,0.433012694120407,0.637136876583099,133.0,4.19535875320435,0.102062076330185 -InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,8.0,0.301776707172394,285.322479248047,0.0,0.0,0.0,2.0,0.0,0.0,1.0,8.0,0.0,38.0,0.0,0.5,0.0,0.0,150.0,914.010009765625,0.0,0.0,0.0,0.127100676298141,0.0,0.0,0.100000001490116,0.0,0.0,8.06510257720947,11.7744693756104,0.0,0.0,4.99156379699707,0.0,10.6641836166382,3.94930672645569,0.0,3.02658605575562,9.66418361663818,4.0,0.0,1.78445708751678,8.66418361663818,8.3639612197876,1.01031041145325,0.0,0.0,7.66418409347534,0.492799282073975,0.0,5.41421365737915,0.167645782232285,0.0,1.0,-0.0912995710968971,3.47487378120422,11.0,0.297430664300919,0.0,0.0,0,0.0,-0.00174603227060288,10.0,2.20710682868958,447.205413818359,0.0073190163820982,10.0,0.174230858683586,6.0,419.517944335938,0.0,0.0,0.00170296500436962,1.38388347625732,0.0,0.0,378.207672119141,9.65811824798584,0.853553414344788,9.22999954223633,331.825592041016,0.0,0.0,0.515165030956268,220.0,0.0,0.0 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,2.0,0.0,16.9166107177734,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,80.0100021362305,0.0,0.0,0.0,0.71830290555954,0.0,0.0,0.0,0.0,0.0,3.15432047843933,5.77446889877319,0.0,0.0,1.41978120803833,0.0,4.33209180831909,1.65096366405487,0.0,0.584890604019165,3.33209204673767,2.0,0.0,0.255833625793457,2.33209204673767,4.12132024765015,0.079056940972805,0.0,0.0,1.33209192752838,0.0,0.0,2.41421365737915,0.127094745635986,2.0,1.0,-0.0700253546237946,1.35355341434479,5.0,0.0,0.0,0.0,0,1.0,-0.0161777287721634,4.0,0.70710676908493,114.092819213867,0.0411044731736183,4.0,0.0,0.0,95.6312637329102,0.0,0.0,-0.0184487644582987,0.353553384542465,0.0,0.0,69.3951950073242,2.38110160827637,0.0,20.2299995422363,42.0392265319824,0.0,0.0,0.0,20.0,0.0,0.0 -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%29,21.0,1.38631558418274,913.325561523438,0.251375645399094,2.83498930931091,,1.0,3.97108125686646,0.75809121131897,1.0,0.0,0.136082768440247,74.0,0.570337891578674,0.5,0.765579283237457,2.0,194.0,519.030029296875,0.0518340393900871,0.857429087162018,0.0,0.699252307415009,0.0675251036882401,0.0,0.0,0.0,0.5,8.3441276550293,16.9089260101318,3.14734530448914,0.0,4.62404251098633,7.0,17.3286457061768,1.07576775550842,0.0,3.08552765846252,23.5455856323242,0.0,1.01626551151276,2.14216327667236,23.1587371826172,10.6733617782593,1.42868208885193,0.0,0.0,18.9928302764893,0.969816863536835,0.0,7.30886173248291,0.27905410528183,0.0,1.0,-0.258491635322571,6.14849710464478,11.484375,0.464180260896683,8.0,1.0,0,1.0,0.199997544288635,5.36507940292358,5.12524175643921,846.215026855469,-0.0879223123192787,2.76543211936951,0.250395506620407,0.0,968.264526367188,0.255252510309219,1.0,0.00060497474623844,4.04780149459839,0.0,0.0,1294.69812011719,8.73702907562256,3.36411070823669,41.8199996948242,1243.97448730469,0.0410666055977345,1.81439781188965,2.09264492988586,362.0,11.1401453018188,0.151374712586403 -InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,9.0,0.346256941556931,364.2529296875,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,8.0,0.0,44.0,0.102062076330185,0.5,0.0721687823534012,0.0,169.0,957.010009765625,0.0,0.0510310381650925,0.0,0.868217766284943,0.0,0.0,0.100000001490116,0.0,0.0,8.56510257720947,12.7744693756104,0.0,0.0,5.26478433609009,0.0,11.3320922851562,3.70501327514648,0.0,3.57333540916443,11.6641836166382,2.0,0.666666686534882,2.13239216804504,9.33209228515625,9.23420429229736,1.33105230331421,0.0,0.0,8.33209228515625,0.816196084022522,0.0,5.77005577087402,0.121041655540466,0.0,1.0,-0.0234891343861818,4.30384254455566,12.0,0.488749444484711,1.0,1.0,0,0.0,-0.0351925380527973,9.09090900421143,2.38502788543701,529.013122558594,-0.00172985868994147,11.1111106872559,0.283098042011261,8.0,509.270263671875,0.144337564706802,0.0,-0.000106062878330704,1.50969266891479,1.0,0.0,490.815856933594,11.2405834197998,0.94251388311386,17.0699996948242,418.455322265625,0.0,0.288675129413605,0.578069627285004,277.0,2.12520051002502,0.0 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.0,0.0,38.188850402832,0.102062076330185,0.433012694120407,,0.0,0.40824830532074,0.288675129413605,,0.0,0.0,30.0,0.218217894434929,0.25,0.188982233405113,0.0,45.0,102.01000213623,0.0320750139653683,0.145478591322899,0.0,0.436286270618439,0.0363696478307247,0.0,0.0,0.0,0.0,4.5206446647644,14.7127532958984,0.0,,2.4776303768158,5.0,8.95173740386963,0.0,0.0,1.73200392723083,11.9034748077393,0.0,0.0,0.985086858272552,8.90347480773926,5.11288404464722,0.560145676136017,0.0,,2.95173740386963,0.31843826174736,0.0,3.3938467502594,0.0253398139029741,0.0,0.333333343267441,-0.00822960771620274,2.74318218231201,5.14285707473755,0.0727392956614494,6.0,0.0,0,,-0.0041178073734045,2.34375,1.89384686946869,338.915740966797,-0.000310150673612952,1.5,0.0,0.0,351.276214599609,0.188982233405113,1.0,-1.23409672596608e-05,1.30671286582947,,0.0,386.591156005859,6.08364343643188,0.901047587394714,0.0,229.686569213867,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.40824830532074,0.0,0.0,0.0,16.0,0.0745356008410454,0.333333343267441,0.0,0.0,19.0,80.0100021362305,0.0,0.0,0.0,0.624107718467712,0.0,0.0,0.333333343267441,0.0,0.0,3.10191416740417,5.77446889877319,0.0,0.0,1.41289937496185,0.0,4.33209180831909,1.41421353816986,0.0,0.842640161514282,4.66418409347534,1.0,1.41421353816986,0.241202265024185,2.33209204673767,4.28445720672607,0.0,0.0,0.0,0.0,0.0,1.0,2.27005553245544,0.095205806195736,1.0,0.5,-0.0434895046055317,1.80209517478943,5.0,0.0,0.0,0.0,0,1.0,-0.0059764520265162,2.25,0.81649661064148,122.242790222168,0.00186305318493396,4.0,0.0,1.0,107.536979675293,0.129099443554878,0.0,0.0,0.0,0.0,0.0,93.059455871582,0.0,0.0,20.2299995422363,38.0336570739746,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,7.0,0.0,80.1121444702148,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.304284185171127,0.400000005960464,0.23998136818409,0.0,58.0,113.019996643066,0.0277777779847383,0.273268550634384,0.0,0.593627095222473,0.043919637799263,0.0,0.0,0.0,0.0,4.89050817489624,16.4872226715088,0.333333343267441,,2.61192059516907,4.0,10.2838296890259,0.0,0.0,1.91285252571106,14.5676584243774,0.0,0.0,1.07860255241394,11.5676584243774,5.98312759399414,0.56707900762558,0.0,,4.28382921218872,0.40332418680191,0.0,3.78769373893738,0.0807017013430595,0.0,0.666666686534882,-0.0240483935922384,3.3650438785553,6.125,0.087839275598526,6.0,0.0,0,,-0.00453288946300745,2.51999998092651,2.30453038215637,378.673126220703,-0.00238370569422841,1.79999995231628,0.0,0.0,402.122009277344,0.263517826795578,2.0,-0.0339868478477001,1.4267463684082,,0.0,472.177490234375,3.30192732810974,1.30473780632019,20.2299995422363,311.397521972656,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,20.0,0.767508387565613,886.313903808594,0.135508760809898,2.88538336753845,,2.0,3.79931259155273,0.742575824260712,,1.0,0.164266422390938,64.0,0.704970896244049,0.428571432828903,0.901198387145996,1.0,150.0,443.040008544922,0.0240562614053488,0.975243747234344,0.0,0.75534051656723,0.0316699855029583,0.0,0.142857149243355,0.0,0.447213590145111,9.62786388397217,59.5814971923828,3.30192732810974,,5.15918636322021,3.0,21.3131351470947,2.05947661399841,0.0,3.18375539779663,25.645227432251,1.0,2.26758503913879,2.33770799636841,35.8392944335938,10.5520420074463,1.4060081243515,0.0,,31.0723724365234,0.896286487579346,0.0,6.72307538986206,0.473629713058472,0.0,0.75,-0.19696044921875,5.30504083633423,12.0714282989502,0.504793107509613,6.0,1.0,0,,-0.0542182065546513,5.77777767181396,4.6332836151123,799.453247070312,-0.0359604172408581,2.99432897567749,0.218189314007759,0.0,881.54345703125,0.27130451798439,3.0,-0.0518374107778072,3.23639321327209,,0.0,1134.87219238281,2.24957680702209,2.5088369846344,35.5299987792969,1150.83911132812,0.0378436781466007,2.00668382644653,1.57611691951752,299.0,8.44337368011475,0.0680413842201233 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,18.0,0.19245009124279,247.103988647461,0.184195280075073,2.45907616615295,,0.0,2.35705637931824,0.607487261295319,,0.0,0.19245009124279,62.0,0.582990348339081,0.5,0.629416704177856,0.0,123.0,133.070007324219,0.0240562614053488,0.51647961139679,2.25160002708435,0.814492881298065,0.0502585358917713,0.25,0.0,0.0,0.0,5.72950744628906,17.592321395874,1.65096366405487,,3.02432322502136,3.0,15.8783264160156,0.0,0.0,2.16038513183594,22.2062301635742,0.0,0.0,1.44714856147766,22.5391273498535,7.56047773361206,0.830850064754486,0.0,0.0,19.2301235198975,0.374910205602646,0.0,4.75321865081787,0.184647783637047,0.0,1.0,0.0116413980722427,3.95757436752319,11.0769233703613,0.143817186355591,6.0,0.0,0,,-0.0213262028992176,4.48148155212402,3.25214004516602,470.634307861328,-0.0469178855419159,2.72108840942383,0.0323382578790188,0.0,521.519958496094,0.29038667678833,3.0,-0.0614868551492691,2.55553245544434,,0.0,655.822326660156,1.65096366405487,1.23876953125,88.5100021362305,554.612243652344,0.0629940778017044,1.53953051567078,0.652908384799957,240.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,14.0,0.16666667163372,324.748901367188,0.222222223877907,2.75576376914978,,0.0,3.51055836677551,0.856304705142975,,0.0,0.383276641368866,48.0,1.41554462909698,0.400000005960464,1.46738290786743,0.0,76.0,106.040000915527,0.020833333954215,1.54501390457153,0.0,0.607579112052917,0.0828964710235596,0.0,0.0,0.0,0.0,7.1337308883667,33.4982490539551,3.96540641784668,0.0,3.6501989364624,2.0,16.0213966369629,0.0,0.0,2.92770624160767,26.0427951812744,0.0,0.0,2.37327098846436,43.9105758666992,7.72361469268799,1.08358347415924,1.0,0.0,22.1764240264893,0.542503595352173,0.0,4.6258978843689,0.107515439391136,0.0,0.666666686534882,-0.0102050108835101,4.25015163421631,8.10000038146973,0.246641606092453,6.0,0.0,0,0.0,-0.0552142076194286,2.93877553939819,3.70183181762695,703.504028320312,-0.00278427987359464,1.55017304420471,0.0672100484371185,0.0,785.960632324219,0.530470132827759,4.0,0.00187306851148605,2.08798956871033,0.0,0.0,1028.55419921875,1.0,1.34559619426727,26.0200004577637,877.180786132812,0.220391139388084,2.34109139442444,0.636894524097443,109.0,4.29827976226807,0.0555555559694767 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,9.0,0.136082768440247,209.272094726562,0.20412415266037,2.17455840110779,0.0,2.0,1.60792303085327,0.705118358135223,0.0,1.0,0.232307806611061,42.0,0.953956961631775,0.5,1.18461942672729,0.0,58.0,289.019989013672,0.125,0.668369889259338,0.0,0.925846099853516,0.100343681871891,0.0,0.25,2.0,0.0,5.97716236114502,10.1344566345215,1.0,0.0,3.51816773414612,0.0,9.83064746856689,1.94416129589081,1.0,2.801194190979,13.1627397537231,1.0,2.14913988113403,2.05553817749023,10.0517435073853,6.85337114334106,1.38192498683929,0.0,0.0,6.99627590179443,0.415963649749756,0.0,4.21521425247192,0.264785915613174,0.0,1.0,-0.10978601872921,3.81605911254883,7.11111116409302,0.159020692110062,3.0,2.0,0,0.0,-0.0798972621560097,2.72222232818604,2.78412985801697,449.521942138672,0.099812276661396,1.4693877696991,0.0586770139634609,1.0,493.300231933594,0.431186228990555,0.0,-0.0425219461321831,2.16452169418335,1.0,0.0,631.22216796875,2.38110160827637,0.79993736743927,22.0,403.286285400391,0.123199820518494,1.49826681613922,0.340206921100616,84.0,2.94168281555176,0.185892507433891 -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%2C1-3H3,24.0,1.07488453388214,1276.9013671875,0.107038088142872,4.1072244644165,,3.0,4.10325860977173,1.63090085983276,,2.0,0.16666667163372,84.0,1.96782827377319,0.5,2.76574087142944,0.0,274.0,919.070007324219,0.0277777779847383,2.23869299888611,0.0,0.144147276878357,0.0354266166687012,0.0,0.355689316987991,0.0,0.412740916013718,12.7901029586792,39.0037956237793,0.333333343267441,,8.95805168151855,4.0,38.0829467773438,3.89898109436035,0.0,7.00996732711792,44.0612449645996,4.0,1.19526600837708,4.91267251968384,41.9852027893066,13.5960121154785,3.60228371620178,0.0,,38.1596183776855,1.58016502857208,0.0,8.50414943695068,0.48147913813591,0.0,1.0,-0.354701012372971,7.53960704803467,16.0555553436279,0.989426374435425,6.0,0.0,0,,0.282626092433929,7.55555534362793,5.32280158996582,1098.20812988281,-0.184891670942307,5.26748991012573,0.637012660503387,0.0,1206.18225097656,1.30242872238159,2.0,-0.0223478730767965,4.29217720031738,,0.111803397536278,1557.90417480469,4.34811925888062,2.67718195915222,105.870002746582,1492.72094726562,0.0589993596076965,2.77902126312256,1.81209897994995,661.0,5.46568870544434,0.0833333358168602 -InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,10.0,0.0680413842201233,162.253005981445,0.20412415266037,1.55802857875824,0.0,2.0,2.07593297958374,0.760079681873322,0.0,0.0,0.16666667163372,42.0,0.734001040458679,0.400000005960464,0.551335453987122,0.0,67.0,369.040008544922,0.020833333954215,0.556917726993561,0.0,0.566078841686249,0.0520833320915699,0.0,0.333333343267441,0.0,0.0,5.654700756073,10.4399518966675,1.65096366405487,0.0,3.06538414955139,0.0,10.1909141540527,0.0,0.0,2.36602544784546,14.077075958252,2.0,3.14734530448914,1.54684817790985,11.5509023666382,6.85337114334106,0.699759542942047,0.0,0.0,4.4985556602478,0.399919837713242,2.0,4.19837713241577,0.134244427084923,0.0,0.666666686534882,-0.0848964154720306,3.87279200553894,7.11111116409302,0.125,0.0,1.0,0,0.0,-0.00606157071888447,2.72222232818604,2.86036610603333,452.586364746094,0.0382755063474178,1.70414197444916,0.020833333954215,2.0,490.183990478516,0.395833343267441,0.0,-0.0118374163284898,1.81676292419434,0.0,0.0,615.891174316406,0.0,1.33160018920898,59.939998626709,470.142120361328,0.0833333358168602,1.47827804088593,0.504473328590393,84.0,0.0,0.0680413842201233 -InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,7.0,0.0,105.12735748291,0.16666667163372,0.760079681873322,0.0,0.0,1.13807117938995,0.577350258827209,0.0,3.0,0.0,36.0,0.809365212917328,0.400000005960464,0.658991515636444,0.0,58.0,233.029998779297,0.0510310381650925,0.815781891345978,0.0,0.602550327777863,0.125738486647606,0.0,0.0,0.0,0.0,6.16263151168823,51.9780654907227,0.333333343267441,0.0,3.65749669075012,0.0,14.1512308120728,0.0,1.0,3.29037189483643,22.1638946533203,1.0,0.0,2.02608823776245,19.9094829559326,5.98312759399414,1.11613798141479,0.0,0.0,7.81886053085327,0.918734669685364,1.0,3.78769373893738,0.114943027496338,0.0,0.666666686534882,-0.0504700802266598,3.3650438785553,6.125,0.251476973295212,0.0,1.0,0,0.0,-0.00440049171447754,2.51999998092651,2.30453038215637,484.582885742188,0.0117171900346875,1.79999995231628,0.0,3.0,512.491394042969,0.655335068702698,0.0,-0.0325699672102928,1.4267463684082,0.0,0.0,599.881958007812,1.65096366405487,1.30473780632019,35.8800010681152,396.723083496094,0.0,0.81649661064148,0.333333343267441,62.0,4.24264049530029,0.0833333358168602 -InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,7.0,0.239276692271233,251.611511230469,0.0,0.0,0.0,1.0,0.0,0.0,0.0,8.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,751.010009765625,0.0,0.0,0.0,0.850634634494781,0.0,0.0,0.0,0.0,0.0,7.1040678024292,10.7744693756104,0.0,0.0,4.52333450317383,0.0,9.33209228515625,2.12520051002502,0.0,2.84492707252502,8.33209228515625,2.0,0.0,1.76166725158691,7.33209180831909,7.65685415267944,1.06891012191772,0.0,0.0,6.33209180831909,0.630833625793457,0.0,4.91421365737915,0.0834003686904907,0.0,0.800000011920929,-0.0336307436227798,3.12132024765015,10.0,0.357678383588791,0.0,0.0,0,1.0,-0.00744553282856941,9.0,1.95710682868958,416.454711914062,-0.000603174732532352,9.14285755157471,0.190416812896729,7.0,392.544250488281,0.0,0.0,-2.04328189283842e-05,1.20710682868958,0.0,0.0,352.529296875,11.2405834197998,0.728553414344788,20.2299995422363,303.955413818359,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,8.0,0.0,223.703430175781,0.0,1.05219888687134,0.0,4.0,1.36082768440247,0.977283895015717,0.0,1.0,0.235702261328697,36.0,0.762503206729889,0.400000005960464,0.622258186340332,0.0,63.0,457.019989013672,0.0,0.588755190372467,0.0,0.738153874874115,0.0,0.0,1.63976919651031,0.0,0.0,6.6399188041687,10.1344566345215,1.0,1.0,3.18905282020569,0.0,8.83064746856689,1.80720400810242,0.0,2.77394127845764,10.8303689956665,3.0,3.61440801620483,1.33299338817596,8.99655437469482,7.43915748596191,0.676277458667755,0.0,0.0,6.719651222229,0.257109791040421,1.0,4.03658103942871,0.217788726091385,0.0,0.666666686534882,-0.0859978199005127,3.85084986686707,9.0,0.0,1.0,1.0,0,0.0,-0.0219308920204639,3.92000007629395,1.98126077651978,389.071472167969,-0.0502094328403473,4.5,0.0,0.0,388.790344238281,0.638203024864197,0.0,0.0894733890891075,1.0157356262207,1.0,0.0,438.173309326172,0.0,0.544331073760986,20.3099994659424,332.662445068359,0.0833333358168602,1.41222512722015,0.0,96.0,1.41421353816986,0.0 -InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,13.0,0.402368932962418,499.360107421875,0.0589255653321743,1.62377345561981,0.0,2.0,1.54044008255005,0.333333343267441,0.0,7.0,0.0833333358168602,48.0,0.80592143535614,0.5,1.25776946544647,0.0,101.0,914.010009765625,0.102062076330185,1.19321978092194,0.0,0.719676554203033,0.0456435456871986,0.0,0.25,0.0,0.0,7.97431135177612,11.3599882125854,0.0,1.0,5.12136459350586,0.0,11.498556137085,3.93623065948486,0.0,3.51304459571838,13.664740562439,4.0,0.666666686534882,2.90345525741577,13.3323707580566,8.10444831848145,2.18619155883789,0.0,0.0,10.1661853790283,1.36481916904449,1.0,5.380539894104,0.0899687558412552,0.0,1.0,-0.0506680272519588,3.97466635704041,9.09090900421143,0.532060146331787,0.0,0.0,0,0.0,-0.00511300191283226,4.79289960861206,3.36525130271912,638.489807128906,0.00875420309603214,2.5,0.311673641204834,6.0,685.042663574219,0.258198887109756,0.0,0.001922179129906,2.5609130859375,0.0,0.0,822.881591796875,8.56995296478271,1.58377695083618,3.24000000953674,754.815979003906,0.0645497217774391,1.04044008255005,0.686886727809906,158.0,4.02643537521362,0.102062076330185 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,9.0,0.560395419597626,172.57861328125,0.294627815485001,1.5,,0.0,1.41421353816986,0.333333343267441,,2.0,0.0833333358168602,46.0,0.383061289787292,0.25,0.517322719097137,1.0,70.0,252.009994506836,0.0867033451795578,0.391456961631775,0.0,0.657055377960205,0.0820131227374077,0.0,0.0,0.0,0.0,5.13186311721802,9.77446937561035,1.0,,3.17370295524597,4.0,10.6641836166382,0.0,0.0,2.20618438720703,13.9962759017944,1.0,0.0,1.6015739440918,9.66418361663818,6.10444784164429,1.12212014198303,0.0,,4.33209180831909,0.609799146652222,0.0,4.46632671356201,0.145050957798958,0.0,0.333333343267441,-0.0684775412082672,3.73552012443542,5.76000022888184,0.268060028553009,5.0,0.0,0,,-0.00928083527833223,2.31952667236328,3.21632647514343,446.05419921875,0.00477154599502683,0.996539771556854,0.133440062403679,1.0,506.601531982422,0.160987630486488,2.0,0.000461352872662246,2.68676519393921,,0.0,660.2373046875,6.86171770095825,1.77903914451599,9.22999954223633,429.914581298828,0.0240562614053488,0.942809045314789,0.93685632944107,79.0,6.6689920425415,0.25 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,4.0,0.0,76.2125625610352,0.0,0.20412415266037,0.0,2.0,0.20412415266037,0.40824830532074,1.0,2.0,0.0,24.0,0.0589255653321743,0.400000005960464,0.0416666679084301,0.0,47.0,214.020004272461,0.0,0.0416666679084301,0.0,0.873686909675598,0.0,0.0,0.200000002980232,0.0,0.5,4.73071002960205,8.54893779754639,0.0,0.0,2.40403032302856,0.0,6.99627590179443,1.80720400810242,1.0,1.34004330635071,7.77074480056763,3.0,1.0,0.509449362754822,4.66418409347534,5.69867038726807,0.245790809392929,0.0,0.0,3.33209204673767,0.143728733062744,0.0,3.27005553245544,0.270854920148849,0.0,0.666666686534882,-0.165354937314987,2.53607535362244,7.0,0.0,0.0,1.0,0,0.0,0.0505950078368187,4.16666650772095,1.13502776622772,192.582672119141,-0.0157460998743773,6.0,0.0,1.0,174.898086547852,0.0833333358168602,0.0,-0.00447178957983851,0.61237245798111,1.0,0.0,160.859359741211,1.0,0.40824830532074,26.2999992370605,110.370445251465,0.0,0.288675129413605,0.0,52.0,0.81649661064148,0.0 -InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,5.0,0.125,264.881225585938,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,385.019989013672,0.0,0.0,0.0,0.667613387107849,0.0,0.0,0.142857149243355,0.0,0.0,6.94842290878296,20.2555065155029,0.0,0.0,5.03687238693237,0.0,16.4673233032227,2.87443280220032,0.0,3.64900183677673,12.6791410446167,4.0,0.0,2.74539113044739,11.6791410446167,6.24264049530029,1.91809749603271,0.0,0.0,7.33957052230835,1.07540082931519,0.0,3.91421365737915,0.0232434086501598,0.0,0.75,-0.0027900175191462,2.41421365737915,8.0,0.561797738075256,0.0,0.0,0,0.0,-0.013208587653935,7.0,1.45710682868958,577.820068359375,0.00250104675069451,7.19999980926514,0.280898869037628,2.0,536.88134765625,0.0,0.0,0.00156295159831643,0.853553414344788,0.0,0.0,464.163787841797,2.40685200691223,0.478553384542465,50.5999984741211,367.315826416016,0.0,0.0,0.25,84.0,0.0,0.0 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,0.111111111938953,346.188537597656,0.222222223877907,2.69851565361023,,0.0,3.27736973762512,0.952529728412628,,0.0,0.272165536880493,48.0,0.854016959667206,0.400000005960464,1.26715743541718,0.0,76.0,79.0400009155273,0.020833333954215,1.17672204971313,0.0,0.565333485603333,0.0801852867007256,0.0,0.0,0.0,0.0,7.00359439849854,33.9127311706543,3.53277564048767,,3.57914757728577,2.0,16.1873035430908,0.0,0.0,2.9688777923584,26.3746089935303,0.0,0.0,1.77611458301544,31.2385787963867,7.72361469268799,1.35156226158142,0.0,,36.3255653381348,0.493614852428436,0.0,4.60906076431274,0.150273352861404,0.0,0.666666686534882,-0.0175785459578037,4.39026069641113,8.10000038146973,0.306730449199677,6.0,0.0,0,,-0.0557856149971485,2.93877553939819,3.34344482421875,646.325500488281,-0.0263081453740597,1.75,0.0211288556456566,0.0,719.2841796875,0.572210788726807,4.0,0.000335392367560416,2.35571956634521,,0.0,932.21142578125,0.5,1.30466866493225,20.2299995422363,777.693481445312,0.0731925070285797,2.00613451004028,0.69780433177948,110.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,9.0,0.0,386.511627197266,0.0,0.739198923110962,0.0,3.0,0.61237245798111,0.20412415266037,0.0,6.0,0.0,36.0,0.335410207509995,0.5,0.572580993175507,0.0,81.0,810.010009765625,0.0,0.474341660737991,0.0,0.643732130527496,0.0,0.0,0.5,0.0,0.0,7.68985414505005,10.3599882125854,0.0,1.0,4.57000350952148,0.0,9.49855613708496,5.90777826309204,0.0,2.84164071083069,9.49855613708496,6.0,0.0,1.61950373649597,9.49855613708496,7.81999111175537,1.28409349918365,0.0,0.0,9.0,0.670820415019989,0.0,4.84606504440308,0.0909432992339134,0.0,1.0,-0.0555074475705624,3.23205089569092,10.0,0.335410207509995,0.0,0.0,0,0.0,0.00213920301757753,7.11111116409302,2.09077024459839,483.272918701172,0.00629388960078359,5.53086423873901,0.0,3.0,473.592437744141,0.15811388194561,0.0,0.00145873776637018,1.65775752067566,0.0,0.0,486.603271484375,6.37712240219116,0.866025388240814,3.24000000953674,458.154602050781,0.0,0.433012694120407,0.433012694120407,138.0,0.0,0.0 -InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,25.0,1.05446004867554,971.630737304688,0.514167904853821,5.93488693237305,0.0,3.0,8.62127017974854,1.25269651412964,0.0,1.0,0.599979102611542,76.0,1.49874663352966,0.333333343267441,2.02638673782349,0.0,137.0,659.059997558594,0.119293831288815,2.4724862575531,0.25,0.604637205600739,0.182334899902344,1.14471423625946,0.646330416202545,0.0,0.0,8.51994514465332,16.9888896942139,3.53277564048767,3.0,4.51757192611694,0.0,17.4922218322754,0.877205312252045,1.0,3.79964756965637,26.9033813476562,1.0,4.32634162902832,2.91327428817749,30.0937538146973,10.4556655883789,2.00912094116211,0.0,0.0,23.7882423400879,1.24391913414001,2.0,6.53658103942871,0.551406621932983,0.0,0.5,-0.443573385477066,6.23230600357056,10.5155553817749,0.630554378032684,0.0,2.0,0,0.0,0.351125091314316,3.53875231742859,5.87729787826538,858.004821777344,-0.271142333745956,1.45454549789429,0.275488793849945,1.0,1029.61267089844,0.666077673435211,0.0,0.0747760608792305,4.4818434715271,2.0,0.0,1528.39282226562,0.0,3.12427425384521,96.9800033569336,1443.24914550781,0.190582320094109,3.70528268814087,1.97046720981598,258.0,1.51967132091522,0.244373187422752 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,20.0,0.0,0.999000012874603,0.0,0.0,-589934592.0,226.020004272461,0.0,0.0,0.0,,0.0,0.0,3.0,0.0,0.0,5.707106590271,14.0727415084839,0.0,0.0,2.82842707633972,0.0,4.66474103927612,0.0,0.0,4.24264049530029,6.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.116607010364532,0.0,999.0009765625,-0.0932856053113937,3.0,9.375,0.0,0.0,0.0,0,0.0,0.0349821038544178,2.22222232818604,0.0,198.248840332031,0.0,,0.0,0.0,177.553100585938,2.82842707633972,0.0,0.0,0.0,0.0,0.70710676908493,200.849411010742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5000000000.0,0.0,0.0 -InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,9.0,0.319035589694977,329.042205810547,0.0721687823534012,1.04188847541809,,2.0,1.09341299533844,0.61237245798111,,1.0,0.0,44.0,0.346901267766953,0.5,0.466692626476288,1.0,92.0,439.010009765625,0.0320750139653683,0.405688256025314,0.0,0.776752173900604,0.0226804614067078,0.0,0.5,0.0,0.0,6.54107189178467,10.3599882125854,0.0,,3.47489190101624,5.0,10.498556137085,2.92173647880554,0.0,2.72338151931763,12.1661853790283,1.0,0.666666686534882,1.34162664413452,9.33237075805664,7.39734125137329,0.948568224906921,0.0,,7.33237028121948,0.542694091796875,0.0,4.7876935005188,0.0972814038395882,0.0,1.0,-0.0751176849007607,4.13358497619629,8.10000038146973,0.20221346616745,5.0,0.0,0,,0.0271169319748878,4.0,2.5294828414917,513.306396484375,0.000362943188520148,3.11111116409302,0.0905588567256927,0.0,541.115295410156,0.434078902006149,1.0,-0.000910313159693033,2.08950853347778,,0.0,632.831604003906,7.73231601715088,1.45456779003143,3.24000000953674,483.605621337891,0.0,0.642228543758392,0.595522046089172,126.0,3.96540641784668,0.102062076330185 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,7.0,0.0,63.4937210083008,0.288675129413605,1.74368977546692,0.0,3.0,1.61931610107422,0.760079681873322,1.0,0.0,0.16666667163372,38.0,0.749707400798798,0.25,0.839221060276031,0.0,51.0,385.019989013672,0.117851130664349,0.724764406681061,0.0,0.513573229312897,0.117851130664349,0.0,0.825481832027435,0.0,0.0,5.64029932022095,9.13445663452148,1.88988161087036,0.0,3.11413884162903,0.0,8.99655437469482,0.0,0.0,2.43877148628235,13.0482978820801,4.0,4.73470640182495,1.6204981803894,7.49827718734741,6.14626455307007,0.984835684299469,0.0,0.0,2.0,0.410494714975357,3.0,3.69837737083435,0.220897287130356,0.0,0.333333343267441,-0.134950071573257,3.5311439037323,6.125,0.039283711463213,0.0,0.0,0,0.0,0.0118523733690381,2.08264470100403,2.51971244812012,357.204193115234,0.00971398036926985,1.25,0.0,2.0,387.064788818359,0.420600563287735,0.0,0.00293508288450539,1.83019411563873,0.0,0.0,499.899963378906,0.0,0.849515795707703,26.0300006866455,278.097290039062,0.0680413842201233,1.41023671627045,0.096225045621395,59.0,0.0,0.288675129413605 -InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,15.0,0.870790839195251,584.435852050781,0.144337564706802,1.18728744983673,0.0,0.0,1.33742988109589,0.40824830532074,0.0,2.0,0.0,66.0,0.438832193613052,0.444444447755814,0.47606697678566,2.0,212.0,547.02001953125,0.0496903993189335,0.419062048196793,0.0,0.852159857749939,0.0351364202797413,0.0,0.0,0.0,0.0,7.92744302749634,14.7199764251709,0.333333343267441,0.0,4.72793626785278,8.0,15.664740562439,0.0,4.0,3.21092367172241,18.6647415161133,0.0,0.0,2.20106244087219,15.3323707580566,9.63998222351074,1.38758409023285,0.0,2.0,10.3323707580566,0.902263045310974,0.0,6.94948959350586,0.160034164786339,0.0,0.800000011920929,-0.0904961451888084,5.58542203903198,10.5155553817749,0.423324823379517,4.0,0.0,0,0.0,-0.00247432687319815,5.77777767181396,4.43265295028687,759.986145019531,0.0302389040589333,3.59183669090271,0.234345406293869,2.0,831.358703613281,0.235702261328697,2.0,-0.00404790136963129,3.42303419113159,0.0,0.0,1002.1025390625,13.9110145568848,2.70790815353394,25.7800006866455,849.434631347656,0.0,0.866025388240814,1.28445708751678,343.0,8.9230842590332,0.20412415266037 -InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,41.0,4.40065336227417,2865.00317382812,0.671063303947449,6.39748668670654,0.0,0.0,10.0420055389404,1.21099770069122,0.0,0.0,0.383276641368866,128.0,1.53096485137939,0.454545468091965,2.2973108291626,8.0,424.0,1138.0,0.118055552244186,3.02507972717285,0.0,0.806443095207214,0.20096743106842,0.0,0.0,0.0,0.0,12.0829038619995,22.0,10.8080863952637,0.0,7.63076829910278,14.0,26.0,0.0,0.0,5.8678765296936,38.0,0.0,0.0,4.60851097106934,41.0,14.5182971954346,3.50982856750488,0.0,0.0,34.0,2.68677544593811,0.0,10.8989791870117,0.0,0.0,0.833333313465118,0.0,9.89075660705566,14.3520708084106,1.63824319839478,14.0,0.0,0,0.0,0.0,5.81717443466187,9.21295356750488,1842.15393066406,0.0,2.42346930503845,1.10563778877258,0.0,2262.54956054688,0.622008442878723,0.0,0.0,8.31940746307373,0.0,0.0,3371.4052734375,21.8347644805908,7.57893037796021,0.0,3563.28051757812,0.137891709804535,3.57441663742065,5.48903322219849,971.0,33.9523429870605,0.333333343267441 -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%2Fs1,45.0,3.32086515426636,3210.61547851562,0.492719799280167,10.3507375717163,0.0,4.0,14.9735403060913,2.56078720092773,0.0,0.0,1.25924348831177,124.0,4.37739562988281,0.5,6.95962905883789,4.0,354.0,1654.02001953125,0.111171692609787,9.18525123596191,0.5,0.901246845722198,0.353413641452789,0.0,1.06624269485474,5.0,0.0,14.2777471542358,23.5489387512207,4.77054214477539,0.0,8.65539932250977,3.0,24.6641845703125,7.41192483901978,1.0,8.1561861038208,39.4386520385742,4.0,6.50168895721436,6.53258657455444,46.9925537109375,16.1209564208984,5.12650871276855,0.0,0.0,41.9925537109375,3.66865229606628,1.0,10.2873649597168,0.195466756820679,0.0,1.0,-0.114227257668972,10.3335494995117,16.84375,2.60294628143311,8.0,2.0,0,1.0,0.0304748676717281,5.81717443466187,8.98092079162598,1862.19128417969,-0.0204918440431356,2.60631012916565,1.75200963020325,0.0,2283.81396484375,1.96143758296967,3.0,0.0163888428360224,7.22001552581787,1.0,0.20412415266037,3534.421875,9.12534141540527,5.74754571914673,37.2999992370605,3904.99560546875,0.643677830696106,6.67987442016602,4.27081966400146,943.0,16.7050762176514,0.167184934020042 -InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,5.0,0.0,35.7094421386719,0.102062076330185,0.433012694120407,0.0,1.0,0.40824830532074,0.288675129413605,0.0,4.0,0.0,30.0,0.31622776389122,0.25,0.269917279481888,0.0,45.0,319.019989013672,0.0559016987681389,0.223606795072556,0.0,0.517601191997528,0.0559016987681389,0.0,0.0,0.0,0.0,4.7756404876709,7.71997594833374,0.0,1.0,2.78677582740784,0.0,7.83092641830444,1.63299322128296,0.0,2.05327582359314,8.66474056243896,4.0,0.0,1.34060156345367,5.35998821258545,5.11288404464722,0.776637971401215,0.0,0.0,1.16618525981903,0.493524074554443,0.0,3.3938467502594,0.165817841887474,0.0,0.333333343267441,-0.0994803160429,2.74318218231201,5.14285707473755,0.111803397536278,0.0,0.0,0,0.0,-0.0603664331138134,2.34375,1.89384686946869,310.783996582031,0.0962349399924278,1.5,0.0,0.0,320.300476074219,0.223606795072556,0.0,-0.0192971155047417,1.30671286582947,0.0,0.0,356.254455566406,3.30192732810974,0.901047587394714,15.2700004577637,213.61393737793,0.0,0.40824830532074,0.20412415266037,42.0,0.0,0.102062076330185 -InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,69.0100021362305,0.0,0.0,0.0,0.665459096431732,0.0,0.0,0.0,1.0,0.0,2.43877744674683,4.77446889877319,0.0,0.0,1.13272440433502,0.0,3.33209204673767,1.41421353816986,1.0,0.471249312162399,2.33209204673767,1.0,0.0,0.129099443554878,1.33209192752838,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0901474505662918,0.0,0.5,-0.0430506281554699,1.0,4.0,0.0,1.0,0.0,1,1.0,-0.00249569374136627,3.0,0.5,90.9452667236328,0.000472597486805171,4.0,0.0,0.0,71.9040832519531,0.0,0.0,0.0,0.0,0.0,0.0,43.9568214416504,1.0,0.0,20.2299995422363,17.3021774291992,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,7.0,0.144337564706802,82.160530090332,0.0721687823534012,0.594861328601837,0.0,0.0,0.492799282073975,0.20412415266037,0.0,0.0,0.0,34.0,0.103403113782406,0.400000005960464,0.097883053123951,0.0,60.0,88.0199966430664,0.0248451996594667,0.0689354091882706,0.0,0.673729598522186,0.0124225998297334,0.0,0.0,0.0,0.0,4.20382833480835,8.7199764251709,0.0,0.0,2.24408769607544,4.0,8.49855613708496,0.0,1.0,1.32678127288818,9.66474056243896,0.0,0.0,0.779442012310028,7.69235849380493,5.81999111175537,0.428894191980362,0.0,1.0,3.33237051963806,0.23654879629612,0.0,3.9318516254425,0.1856579631567,0.0,0.666666686534882,-0.0695958957076073,2.91228413581848,6.125,0.0468903034925461,4.0,0.0,0,0.0,-0.0700141191482544,3.11111116409302,2.30209517478943,299.38720703125,0.0748677253723145,1.79999995231628,0.0111111113801599,0.0,314.470458984375,0.0645497217774391,1.0,-0.0227507036179304,1.59538793563843,0.0,0.0,352.526489257812,5.08567523956299,1.10517168045044,36.6800003051758,245.693374633789,0.0,0.492799282073975,0.348461717367172,64.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,7.0,0.144337564706802,87.0330123901367,0.0721687823534012,0.594861328601837,,0.0,0.492799282073975,0.20412415266037,,0.0,0.0,34.0,0.150394827127457,0.400000005960464,0.14158596098423,1.0,60.0,140.009994506836,0.0320750139653683,0.100263215601444,0.0,0.582726895809174,0.0185185186564922,0.0,0.0,1.0,0.0,4.37234973907471,8.77446937561035,0.0,,2.43506097793579,5.0,8.33209228515625,0.0,1.0,1.5285347700119,9.33209228515625,0.0,0.0,0.935655236244202,7.66418409347534,5.81999111175537,0.531606316566467,,,3.66418385505676,0.301961034536362,0.0,3.9318516254425,0.137378633022308,0.0,0.666666686534882,-0.0562431924045086,2.91228413581848,6.125,0.0632261782884598,5.0,0.0,0,,-0.0104927495121956,3.11111116409302,2.30209517478943,330.808288574219,-0.00188819470349699,1.79999995231628,0.0151203069835901,0.0,348.501861572266,0.096225045621395,1.0,-6.42385784885846e-05,1.59538793563843,,0.0,390.894561767578,7.73231601715088,1.10517168045044,17.0699996948242,269.435028076172,0.0,0.492799282073975,0.348461717367172,64.0,3.96540641784668,0.102062076330185 -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%29,23.0,0.475017875432968,1074.53637695312,0.207632824778557,4.97374963760376,0.0,3.0,6.69922828674316,1.20311808586121,0.0,1.0,0.468478739261627,68.0,2.21879625320435,0.428571432828903,2.41852307319641,0.0,142.0,779.049987792969,0.0215165745466948,3.20628142356873,0.25,0.786262989044189,0.0946034938097,0.0,0.598408460617065,0.0,0.0,10.2831439971924,59.5270042419434,4.94145393371582,1.0,5.80563545227051,0.0,21.1477851867676,1.31037068367004,1.0,4.720055103302,34.4887542724609,3.0,4.97323322296143,3.85517859458923,52.6884498596191,10.8783149719238,1.92071497440338,0.0,0.0,34.456485748291,1.31177186965942,4.0,6.48526954650879,0.38096958398819,0.0,0.75,-0.254723221063614,5.87138605117798,12.0714282989502,0.671682357788086,0.0,1.0,0,1.0,0.146929457783699,4.67999982833862,5.03568744659424,965.32421875,-0.106204174458981,2.34319519996643,0.289488881826401,4.0,1099.42736816406,0.86154294013977,0.0,0.000318187871016562,3.69638276100159,1.0,0.0,1504.51257324219,0.0,2.23277378082275,52.5699996948242,1525.52685546875,0.310364365577698,3.13647961616516,1.25990116596222,280.0,1.76976454257965,0.0453609228134155 -InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,4.0,0.0,106.046325683594,0.0,0.942809045314789,0.0,3.0,0.235702261328697,0.81649661064148,0.0,1.0,0.0,26.0,0.287457466125488,0.5,0.45412415266037,0.0,38.0,282.010009765625,0.0,0.0833333358168602,0.0,0.713628590106964,0.0,0.0,0.94494080543518,0.0,0.0,5.19270515441895,7.77446889877319,0.5,0.0,2.62062644958496,0.0,6.33209180831909,1.5,0.0,2.2999861240387,7.66418409347534,3.0,3.46410155296326,0.695705771446228,4.33209180831909,5.86180734634399,0.574914932250977,0.0,0.0,4.66418409347534,0.0,1.0,3.12589764595032,0.121032923460007,0.0,1.0,-0.0235174670815468,3.02339601516724,7.0,0.0,1.0,1.0,0,0.0,-0.035226259380579,3.06122446060181,0.942809045314789,255.653747558594,-0.00155618379358202,6.0,0.0,1.0,242.599151611328,0.55258584022522,0.0,-0.000216550310142338,0.942809045314789,1.0,0.0,249.25422668457,0.0,0.0,17.0699996948242,141.707565307617,0.0,0.471404522657394,0.0,48.0,2.0,0.0 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,9.0,0.235702261328697,202.169357299805,0.0589255653321743,1.05473780632019,0.0,2.0,1.04044008255005,0.5,0.0,0.0,0.16666667163372,40.0,0.411236166954041,0.400000005960464,0.323338985443115,0.0,69.0,289.019989013672,0.0248451996594667,0.264457643032074,0.0,0.827073156833649,0.0111111113801599,0.0,0.5,0.0,0.0,5.70382833480835,9.7199764251709,0.0,1.0,2.88851475715637,4.0,9.8309259414673,2.03253102302551,2.0,2.08236360549927,11.8585433959961,0.0,1.0,1.10747873783112,9.8309259414673,6.69023466110229,0.618286311626434,0.0,1.0,5.16618537902832,0.345894366502762,0.0,4.30453062057495,0.153064250946045,0.0,0.666666686534882,-0.118061363697052,3.6421070098877,7.11111116409302,0.110402636229992,3.0,0.0,0,0.0,0.080870471894741,3.23966932296753,2.59263896942139,420.442443847656,-0.0583683587610722,2.0,0.0444444455206394,0.0,444.663421630859,0.281341820955276,1.0,0.015057104639709,1.80083346366882,0.0,0.0,527.634094238281,3.96540641784668,1.25044357776642,16.1299991607666,409.737457275391,0.0577350258827209,1.04044008255005,0.451184451580048,88.0,2.14913988113403,0.102062076330185 -InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,23.0,1.00756800174713,1092.20971679688,0.262891709804535,3.51687669754028,,0.0,4.66897916793823,1.0195769071579,,0.0,0.271017521619797,80.0,0.832473039627075,0.444444447755814,0.920912444591522,2.0,232.0,489.029998779297,0.0555555559694767,1.03374695777893,0.0,0.857838213443756,0.0753123238682747,0.0,0.0,0.0,0.0,9.23829460144043,24.8472099304199,4.32963848114014,0.0,5.20846366882324,8.0,19.4500141143799,0.0,0.0,3.85970330238342,27.9000301361084,0.0,0.0,2.56380248069763,28.7303981781006,11.5436058044434,1.58654379844666,1.0,0.0,22.1659412384033,1.07518696784973,0.0,7.68154048919678,0.166648954153061,0.0,0.800000011920929,-0.048370897769928,6.80466413497925,12.4567470550537,0.499836266040802,11.0,1.0,0,,-0.0148881059139967,5.55765581130981,5.65725517272949,1021.55822753906,-0.029113482683897,3.02972650527954,0.233091965317726,0.0,1163.11999511719,0.478848725557327,4.0,0.0261670034378767,4.28728103637695,,0.0,1537.06799316406,8.5731258392334,3.27055549621582,43.0900001525879,1458.01171875,0.0557979978621006,2.43880081176758,1.88617920875549,441.0,14.7861557006836,0.16666667163372 -InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,9.0,0.235702261328697,181.392028808594,0.0589255653321743,1.05473780632019,,1.0,1.04044008255005,0.5,,0.0,0.16666667163372,40.0,0.331430196762085,0.400000005960464,0.286883473396301,1.0,69.0,217.009994506836,0.0320750139653683,0.220953464508057,0.0,0.812420666217804,0.0160375069826841,0.0,0.0,0.0,0.0,5.29499959945679,9.77446937561035,1.0,,2.86480784416199,5.0,9.33209228515625,1.34123075008392,0.0,1.92221164703369,11.6641836166382,1.0,1.41421353816986,1.18031537532806,9.66418361663818,6.69023466110229,0.67286092042923,0.0,,5.66418409347534,0.383514404296875,0.0,4.30453062057495,0.123175352811813,0.0,0.666666686534882,-0.0308603160083294,3.6421070098877,7.11111116409302,0.110311031341553,6.0,1.0,0,,-0.0294300224632025,3.23966932296753,2.59263896942139,408.408355712891,-0.00125173502601683,2.0,0.0451695844531059,0.0,435.373321533203,0.185395404696465,1.0,-4.48961945949122e-05,1.80083346366882,,0.0,515.23486328125,6.08364343643188,1.25044357776642,17.0699996948242,393.022552490234,0.0340206921100616,1.04044008255005,0.451184451580048,88.0,4.74510288238525,0.102062076330185 -InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,6.0,0.176776692271233,276.741485595703,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,30.0,0.0,0.5,0.0,0.0,96.0,604.010009765625,0.0,0.0,0.0,0.56653767824173,0.0,0.0,0.125,0.0,0.0,7.46738576889038,15.1277532577515,0.0,0.0,5.14626455307007,0.0,11.3395700454712,3.65134453773499,0.0,3.54422402381897,10.3395700454712,4.0,0.0,2.43915748596191,9.33957004547119,6.94974756240845,1.78458404541016,0.0,0.0,8.33957004547119,1.04538512229919,0.0,4.41421365737915,0.0265686046332121,0.0,1.0,-0.0147832706570625,2.76776695251465,9.0,0.586105823516846,0.0,0.0,0,0.0,0.000150809966726229,8.0,1.70710682868958,510.113861083984,0.00109141739085317,8.0,0.306186228990555,4.0,476.981567382812,0.0,0.0,0.000230974459555,1.03033006191254,0.0,0.0,423.531402587891,6.12046384811401,0.603553414344788,25.2999992370605,355.480072021484,0.0,0.0,0.338388353586197,120.0,0.0,0.0 -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%2Fs1,19.0,0.436886727809906,123.357772827148,1.57670629024506,7.61985778808594,0.0,3.0,8.86732292175293,1.80311250686646,0.0,3.0,1.51906180381775,66.0,4.79972982406616,0.5,6.45046854019165,0.0,73.0,790.010009765625,0.654591977596283,6.92865657806396,0.0,0.715585172176361,1.37731492519379,0.0,1.14471423625946,0.0,0.0,7.7232346534729,11.7744693756104,0.5,0.0,4.66384744644165,0.0,12.3320922851562,3.13824582099915,0.0,5.12625312805176,21.6641845703125,3.0,2.44948983192444,4.74795722961426,20.3283672332764,8.27602100372314,3.16151285171509,0.0,0.0,3.99627590179443,1.95201563835144,2.0,4.98299884796143,0.0751043036580086,0.0,1.0,-0.0243192762136459,5.51150321960449,7.63888883590698,1.04383718967438,0.0,0.0,0,1.0,-0.0110853081569076,1.83673465251923,5.23045110702515,778.283996582031,-0.00206686905585229,0.665972948074341,0.325674682855606,4.0,963.324462890625,1.69027543067932,0.0,-8.06973621365614e-05,3.60421967506409,0.0,0.246399641036987,1571.09948730469,1.65096366405487,2.29124045372009,20.2299995422363,1103.90551757812,1.34296154975891,5.36296319961548,1.21065533161163,123.0,3.96540641784668,0.687165200710297 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,5.0,0.0,81.7848892211914,0.0,0.40824830532074,0.0,2.0,0.20412415266037,0.288675129413605,0.0,2.0,0.0,24.0,0.262891709804535,0.400000005960464,0.234708055853844,0.0,45.0,282.010009765625,0.0,0.0680413842201233,0.0,0.750824987888336,0.0,0.0,0.25,1.0,0.0,4.97716236114502,7.77446889877319,0.0,0.0,2.76174092292786,0.0,6.33209180831909,2.80396580696106,1.0,1.90204179286957,6.33209180831909,2.0,1.15470051765442,0.97632473707199,5.66418409347534,5.69867038726807,0.52338320016861,0.0,0.0,3.33209204673767,0.0680413842201233,1.0,3.30806040763855,0.130912274122238,0.0,0.666666686534882,-0.045258566737175,2.30209517478943,7.0,0.0,0.0,0.0,0,0.0,-0.0154181504622102,4.16666650772095,1.47839784622192,251.056671142578,-0.00464252661913633,3.83999991416931,0.0,2.0,236.508590698242,0.235702261328697,0.0,-0.000132932371343486,0.696923434734344,1.0,0.0,223.773666381836,1.65096366405487,0.20412415266037,17.0699996948242,158.150299072266,0.0,0.492799282073975,0.0,50.0,2.38110160827637,0.0 -InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,6.0,0.176776692271233,184.786926269531,0.0,0.0,0.0,2.0,0.0,0.0,1.0,6.0,0.0,30.0,0.0,0.5,0.0,0.0,96.0,604.010009765625,0.0,0.0,0.0,0.678884387016296,0.0,0.0,0.125,0.0,0.0,6.65088891983032,9.77446937561035,0.0,0.0,3.99156379699707,0.0,8.66418361663818,3.65134453773499,0.0,2.31947922706604,7.66418409347534,4.0,0.0,1.28445708751678,6.66418409347534,6.94974756240845,0.594861328601837,0.0,0.0,5.66418409347534,0.348461717367172,0.0,4.41421365737915,0.167645782232285,0.0,1.0,-0.0912995636463165,2.76776695251465,9.0,0.195368602871895,0.0,0.0,0,0.0,-0.00174596952274442,8.0,1.70710682868958,334.455200195312,0.00731924269348383,8.0,0.102062076330185,4.0,307.666778564453,0.0,0.0,0.00170192983932793,1.03033006191254,0.0,0.0,268.514038085938,6.12046384811401,0.603553414344788,9.22999954223633,225.821853637695,0.0,0.0,0.338388353586197,120.0,0.0,0.0 -InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,14.0,0.34432190656662,406.627838134766,0.107038088142872,2.22699189186096,,1.0,2.58764219284058,0.636082768440247,,0.0,0.20412415266037,50.0,0.397810816764832,0.400000005960464,0.473013758659363,1.0,89.0,290.029998779297,0.0277777779847383,0.410413563251495,0.0,0.621698379516602,0.0252291187644005,0.0,0.0,0.0,0.25,6.16486310958862,12.9089260101318,2.38110160827637,,3.16332960128784,4.0,12.1624612808228,1.01626551151276,1.0,2.04889035224915,15.7159271240234,0.0,1.04004192352295,1.3620947599411,15.9928302764893,8.26758480072021,0.840273797512054,,,13.6565818786621,0.467504769563675,0.0,5.25321865081787,0.252073884010315,0.0,0.666666686534882,-0.132884666323662,4.36065673828125,9.09090900421143,0.141878455877304,5.0,1.0,0,,0.0142612354829907,4.13265323638916,3.34855341911316,519.834899902344,-0.0860000774264336,2.21453285217285,0.0546620637178421,0.0,571.609252929688,0.186996042728424,2.0,0.130962729454041,2.62088251113892,,0.0,720.221313476562,3.96540641784668,1.79927670955658,53.310001373291,652.752014160156,0.0331477746367455,1.48758697509766,0.702221035957336,150.0,5.55315780639648,0.0833333358168602 -InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,16.0,0.571653723716736,718.9970703125,0.131445854902267,2.08528590202332,,2.0,2.52520251274109,0.622008442878723,,3.0,0.0833333358168602,58.0,0.68522834777832,0.428571432828903,0.902071118354797,1.0,140.0,744.02001953125,0.0277777779847383,0.88101726770401,0.0,0.632675766944885,0.0402003787457943,0.0,0.16666667163372,0.0,0.0,8.3251485824585,14.1344566345215,0.5,,4.70076417922974,4.0,13.8306474685669,3.99947214126587,0.0,3.14227938652039,16.9968338012695,5.0,1.54438960552216,2.11844277381897,16.885835647583,9.6817979812622,1.41516482830048,0.0,,14.9965543746948,0.807111203670502,0.0,6.27438688278198,0.172242477536201,0.0,0.75,-0.0761149302124977,4.98886060714722,11.0769233703613,0.368726044893265,5.0,0.0,0,,-0.0692334845662117,5.671875,3.8274667263031,735.133911132812,0.0893884524703026,3.32409977912903,0.149900645017624,0.0,802.529052734375,0.353005677461624,2.0,-0.0270109307020903,3.05313229560852,,0.0,998.58935546875,7.53310680389404,2.17226195335388,23.4699993133545,945.961547851562,0.0372678004205227,1.34078931808472,1.09743714332581,254.0,6.63657808303833,0.0833333358168602 -InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,2.0,0.0,0.0,0.0,20.0,0.0,0.5,0.0,0.0,12.0,29.0300006866455,0.0,0.0,0.0,0.704419255256653,0.0,0.0,0.0,0.0,0.0,4.90168046951294,28.1382598876953,0.0,0.0,2.20084023475647,0.0,9.85521221160889,0.0,0.0,3.62941145896912,34.9934730529785,2.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.121291056275368,0.0,1.0,-0.0756512582302094,3.0,5.0,0.0,0.0,0.0,0,0.0,0.0150057300925255,1.0,0.0,270.68994140625,0.0,,0.0,0.0,258.240936279297,2.65750288963318,0.0,0.0,0.0,0.0,0.728931486606598,263.726318359375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0 -InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,16.0,0.949323654174805,588.1796875,0.214427679777145,1.62162148952484,,0.0,2.17115259170532,0.696923434734344,1.0,0.0,0.0,68.0,0.311242520809174,0.444444447755814,0.355018734931946,0.0,206.0,443.019989013672,0.0598527938127518,0.372311323881149,0.0,0.736576318740845,0.0368574000895023,0.0,0.0,0.0,0.200000002980232,7.55161428451538,15.5489377975464,0.965489387512207,0.0,4.36390590667725,9.0,15.9962759017944,0.0,0.0,2.90901565551758,20.9925518035889,0.0,0.0,1.81562829017639,17.9925518035889,9.8031187057495,1.13879895210266,0.0,0.0,11.9962759017944,0.747662782669067,0.0,6.84333658218384,0.172237411141396,0.0,0.800000011920929,-0.0663317292928696,5.86563587188721,10.5155553817749,0.261257171630859,12.0,0.0,0,1.0,-0.0176437012851238,5.18559551239014,4.52684020996094,716.460205078125,-0.00477019511163235,3.27272725105286,0.139742210507393,0.0,793.655700683594,0.210618361830711,3.0,-0.0502482168376446,3.45906400680542,0.0,0.0,992.119689941406,11.3306121826172,2.92398381233215,29.4599990844727,841.705444335938,0.0,1.22130084037781,1.44286894798279,329.0,10.1704950332642,0.185395404696465 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,5.0,0.0,27.6939754486084,0.102062076330185,0.433012694120407,0.0,0.0,0.40824830532074,0.288675129413605,0.0,5.0,0.0,30.0,0.144337564706802,0.25,0.153093114495277,0.0,45.0,247.009994506836,0.0883883461356163,0.144337564706802,0.0,0.316327929496765,0.0360843911767006,0.0,0.0,0.0,0.0,4.44378232955933,7.77446889877319,0.0,0.0,2.91123104095459,0.0,7.33209180831909,0.0,0.0,2.09933519363403,8.66418361663818,0.0,0.0,1.4112309217453,5.66418409347534,5.11288404464722,0.946114242076874,0.0,0.0,1.33209192752838,0.632392168045044,0.0,3.3938467502594,0.119860500097275,0.0,0.333333343267441,-0.0240863692015409,2.74318218231201,5.14285707473755,0.0721687823534012,1.0,1.0,0,0.0,-0.0319590643048286,2.34375,1.89384686946869,282.326141357422,-0.00359773938544095,1.5,0.0,5.0,292.196197509766,0.102062076330185,0.0,-0.000287080794805661,1.30671286582947,1.0,0.0,321.069000244141,6.08364343643188,0.901047587394714,17.0699996948242,188.0625,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,4.0,0.0,137.563430786133,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,319.010009765625,0.0,0.0,0.0,0.860295474529266,0.0,0.0,0.0,0.0,0.0,6.49949502944946,50.2580909729004,0.0,0.0,4.09583711624146,0.0,11.6526756286621,1.91925978660583,0.0,2.54264068603516,10.6526756286621,2.0,0.0,1.54791843891144,9.6526756286621,5.5355339050293,0.91776692867279,0.0,0.0,8.65267562866211,0.523959219455719,0.0,3.41421365737915,0.0292395427823067,0.0,1.0,-0.011964843608439,2.06066012382507,7.0,0.347182542085648,0.0,0.0,0,0.0,-0.0024591232649982,6.0,1.20710682868958,341.545989990234,-0.000189749858691357,6.0,0.0,4.0,305.217071533203,0.0,0.0,-5.97926509726676e-06,0.676776707172394,0.0,0.0,250.211395263672,5.67623996734619,0.353553384542465,0.0,193.884399414062,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,5.0,0.0,143.55419921875,0.0,0.333333343267441,0.0,3.0,0.666666686534882,0.81649661064148,0.0,2.0,0.0,30.0,0.39073720574379,0.400000005960464,0.203263133764267,0.0,56.0,385.010009765625,0.0,0.321114271879196,0.0,0.613591313362122,0.0,0.0,0.814325273036957,0.0,0.0,5.8998122215271,8.77446937561035,0.333333343267441,0.0,3.12062644958496,0.0,7.33209180831909,2.44948983192444,0.0,2.63453698158264,8.66418361663818,3.0,3.0,1.0737498998642,5.33209180831909,6.56891393661499,0.491938263177872,0.0,0.0,4.33209180831909,0.406526267528534,1.0,3.62589764595032,0.121041633188725,0.0,0.666666686534882,-0.0234892535954714,3.3650438785553,8.0,0.0,1.0,1.0,0,0.0,-0.0351933613419533,3.9375,1.32136726379395,313.605926513672,-0.00173097860533744,7.19999980926514,0.0,2.0,300.544494628906,0.55258584022522,0.0,-0.000100790450233035,0.666666686534882,1.0,0.0,307.407562255859,1.0,0.666666686534882,17.0699996948242,199.481750488281,0.0,0.577350258827209,0.0,74.0,2.82842707633972,0.0 -InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,10.0,0.333333343267441,348.683898925781,0.0,0.798985481262207,0.0,3.0,0.380900830030441,0.61237245798111,0.0,5.0,0.0,42.0,0.530093252658844,0.428571432828903,0.532946407794952,0.0,111.0,731.02001953125,0.0,0.229917213320732,0.0,0.888202786445618,0.0,0.0,0.516459047794342,0.0,0.0,7.89099597930908,12.1344566345215,0.0,1.0,4.42057418823242,0.0,10.8306474685669,4.78212213516235,0.0,2.8324511051178,12.1627397537231,6.0,0.908560276031494,1.89760756492615,10.4982776641846,8.69023418426514,1.09144377708435,0.0,0.0,8.49827766418457,0.446741998195648,0.0,5.20190715789795,0.212510138750076,0.0,0.75,-0.0764127895236015,4.00727272033691,11.0,0.269250333309174,1.0,1.0,0,0.0,-0.0299161802977324,6.69421482086182,2.5485475063324,496.725036621094,-0.00386526179499924,6.40000009536743,0.157446950674057,2.0,492.121978759766,0.302451461553574,0.0,-0.0464363880455494,1.51169800758362,1.0,0.0,521.638488769531,4.61053943634033,0.6910440325737,20.3099994659424,461.131866455078,0.0,0.841260969638824,0.5,188.0,1.83548891544342,0.0 -InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,15.0,0.711394667625427,624.612548828125,0.142258897423744,0.95495480298996,,1.0,1.23672640323639,0.492799282073975,,7.0,0.0,64.0,0.33052721619606,0.5,0.35010626912117,1.0,273.0,1234.01000976562,0.0277777779847383,0.379105448722839,0.0,0.810990929603577,0.0356793627142906,0.0,0.0,0.0,0.0,9.83649921417236,15.3599882125854,0.333333343267441,,6.17070245742798,4.0,15.1661853790283,2.23610019683838,0.0,4.25934839248657,17.3323707580566,1.0,0.213200718164444,2.79872441291809,15.3323707580566,10.9328746795654,1.79375827312469,1.0,0.0,11.1661853790283,1.21899211406708,0.0,7.3256983757019,0.0165861845016479,0.0,1.0,-0.00550848431885242,5.68233966827393,13.0666666030884,0.687793076038361,5.0,0.0,0,,-0.00387956574559212,8.18685150146484,4.10135412216187,820.332092285156,-0.00030823505949229,6.22222232818604,0.401162683963776,7.0,855.466979980469,0.214076176285744,2.0,0.00419229781255126,2.83113312721252,,0.0,967.180419921875,16.5537014007568,2.24182486534119,26.0200004577637,848.259399414062,0.0,0.841260969638824,1.26111900806427,482.0,7.18781900405884,0.0833333358168602 -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.%2Fs1,126.0,17.3301162719727,12476.966796875,2.94426918029785,25.5791397094727,0.0,0.0,44.2928009033203,6.0235915184021,2.0,12.0,1.69146847724915,348.0,8.25155353546143,0.999000012874603,15.6456003189087,2.0,-1143986304.0,9574.1298828125,0.81816577911377,24.395923614502,4.5256321755005e-05,,1.69609868526459,3.77976311938255e-06,0.0,2.0,3.01188180173995e-07,31.0321674346924,68.7634582519531,0.0,4.0,20.9841041564941,8.0,80.2123718261719,0.0,2.0,18.5049114227295,119.401817321777,6.0,0.0,16.4340496063232,133.972991943359,37.1722679138184,15.0164365768433,0.0,0.0,134.684097290039,13.2016305923462,10.0,26.5753211975098,1.19096875190735,0.0,999.0009765625,-0.702683985233307,27.104434967041,36.8181800842285,10.6157455444336,2.0,4.0,0,2.0,0.162173941731453,13.0046300888062,23.8377017974854,5343.99609375,-0.262272655963898,5.05245685577393,8.48550796508789,22.0,7010.6708984375,3.08903384208679,4.0,0.40189066529274,23.7706642150879,4.0,0.146754801273346,11833.2841796875,0.0,22.7460918426514,148.539993286133,13779.3671875,1.0433406829834,12.342435836792,19.9669303894043,874999971840.0,0.0,1.30337178707123 -InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,21.0,0.799125611782074,723.641357421875,0.157134845852852,3.10999798774719,,3.0,3.90679907798767,0.666666686534882,,0.0,0.16666667163372,64.0,0.607180893421173,0.428571432828903,0.750502824783325,1.0,152.0,494.040008544922,0.020833333954215,0.738019943237305,0.0,0.731280922889709,0.0375436469912529,0.0,0.504717230796814,1.0,0.608220219612122,8.36504364013672,17.0978755950928,3.30192732810974,,4.01619529724121,2.0,16.3246440887451,2.30937933921814,1.0,2.56699275970459,20.3246440887451,0.0,3.62565040588379,1.86286067962646,24.7632961273193,10.5520420074463,1.14493238925934,0.0,,22.2056732177734,0.695734143257141,0.0,6.76108026504517,0.600448369979858,0.0,0.75,-0.300472497940063,5.14471626281738,12.0714282989502,0.337125092744827,5.0,0.0,0,,-0.0339058563113213,5.77777767181396,4.64184045791626,663.767517089844,0.000696917471941561,2.75,0.131185322999954,0.0,747.106079101562,0.260110020637512,4.0,0.00797788333147764,3.54753756523132,,0.0,989.620971679688,1.14471423625946,2.67442488670349,44.7599983215332,1014.30743408203,0.0335307456552982,1.99437594413757,1.66725814342499,295.0,7.30836629867554,0.0555555559694767 -InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,8.0,0.301776707172394,289.339080810547,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,38.0,0.0,0.5,0.0,0.0,150.0,674.010009765625,0.0,0.0,0.0,0.817682385444641,0.0,0.0,0.0,0.0,0.0,7.3969612121582,11.7744693756104,0.0,0.0,4.48044109344482,0.0,10.3320922851562,2.17015647888184,0.0,2.67588090896606,9.33209228515625,2.0,0.0,1.60938704013824,8.33209228515625,8.3639612197876,0.961231768131256,0.0,0.0,7.33209180831909,0.554693520069122,0.0,5.41421365737915,0.125168293714523,2.0,1.0,-0.0677591934800148,3.47487378120422,11.0,0.303839206695557,0.0,0.0,0,1.0,-0.0168351531028748,10.0,2.20710682868958,444.345703125,0.0368786603212357,10.0,0.144764229655266,6.0,421.234558105469,0.0,0.0,-0.0120646534487605,1.38388347625732,0.0,0.0,383.368225097656,13.1851243972778,0.853553414344788,20.2299995422363,338.621185302734,0.0,0.0,0.515165030956268,220.0,0.0,0.0 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,22.0,0.939217805862427,968.364685058594,0.096225045621395,3.19577264785767,,2.0,4.3730788230896,0.743570029735565,,2.0,0.248005643486977,72.0,0.505391359329224,0.444444447755814,0.676681220531464,2.0,210.0,660.039978027344,0.0277777779847383,0.716039001941681,0.200000002980232,0.728590309619904,0.0277777779847383,0.0,0.111111111938953,0.0,1.26491105556488,9.35660743713379,19.0978755950928,3.96540641784668,0.0,5.13541078567505,4.0,17.9925518035889,2.58189058303833,2.0,2.98652410507202,23.5414905548096,4.0,1.83659911155701,1.91775572299957,25.3209190368652,11.9662551879883,1.25680637359619,0.0,0.0,26.6492881774902,0.739975929260254,0.0,7.70190715789795,0.545748293399811,0.0,0.800000011920929,-0.363224506378174,6.14408445358276,14.0625,0.347360581159592,4.0,2.0,0,,0.191436752676964,7.34999990463257,4.8246955871582,771.171447753906,-0.029384208843112,4.07679986953735,0.168736919760704,0.0,855.117126464844,0.227670907974243,2.0,-0.327122509479523,3.94007611274719,,0.0,1091.85131835938,4.75757694244385,2.69946551322937,52.5999984741211,1121.61254882812,0.0448895953595638,1.94548285007477,1.52689099311829,446.0,9.16719913482666,0.0833333358168602 -InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,8.0,0.0833333358168602,63.8341026306152,0.16666667163372,1.04044008255005,,1.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.33876970410347,0.25,0.261886119842529,1.0,54.0,169.009994506836,0.0277777779847383,0.225846454501152,0.0,0.53151798248291,0.0382767915725708,0.0,0.0,0.0,0.0,4.68736553192139,9.50204372406006,1.0,,2.51633238792419,4.0,8.58178520202637,1.3731781244278,0.0,1.74918389320374,11.1635704040527,1.0,1.41421353816986,1.07660508155823,9.7453556060791,5.98312759399414,0.550986289978027,0.0,,2.58178520202637,0.309517592191696,0.0,3.80453038215637,0.0626605227589607,0.0,0.333333343267441,-0.022828945890069,3.23902487754822,6.125,0.0765535831451416,5.0,0.0,0,,-0.00256338645704091,2.51999998092651,2.54033637046814,324.683258056641,-0.00605414807796478,1.48760330677032,0.0104990135878325,0.0,344.905120849609,0.198892042040825,2.0,0.000116220857307781,1.50166130065918,,0.0,409.696411132812,3.96540641784668,1.02437734603882,0.0,290.377105712891,0.0314970389008522,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,10.0,0.0680413842201233,192.442184448242,0.20412415266037,1.55802857875824,,0.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.840126872062683,0.400000005960464,0.679434299468994,0.0,67.0,124.029998779297,0.0240562614053488,0.749298393726349,0.0,0.604008972644806,0.0684433579444885,0.0,0.0,0.0,0.0,6.07718801498413,24.7854957580566,1.65096366405487,,3.1606023311615,3.0,13.0696601867676,0.0,0.0,2.48794651031494,20.1393203735352,0.0,0.0,1.68268656730652,25.8520736694336,6.85337114334106,0.818912923336029,1.0,,10.5119323730469,0.497850179672241,0.0,4.19837713241577,0.0720637887716293,0.0,0.666666686534882,-0.0133148869499564,3.87279200553894,7.11111116409302,0.164163962006569,6.0,0.0,0,,-0.0218607503920794,2.72222232818604,2.86036610603333,547.055541992188,-0.00464119203388691,1.70414197444916,0.0309294778853655,0.0,596.059692382812,0.423551887273788,3.0,-0.00897085294127464,1.81676292419434,,0.0,743.233764648438,1.65096366405487,1.33160018920898,26.0200004577637,561.13818359375,0.107142858207226,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,18.0,0.481853455305099,567.970031738281,0.146608799695969,3.04623436927795,,1.0,3.673011302948,1.20511829853058,,0.0,0.398974478244781,62.0,0.822749376296997,0.5,0.799265623092651,1.0,123.0,205.050003051758,0.0240562614053488,0.811596691608429,0.721124768257141,0.53505277633667,0.0500636547803879,0.0,0.0,0.0,0.0,7.53790283203125,23.3961486816406,2.94168281555176,,3.84785985946655,3.0,16.5569458007812,0.908560276031494,0.0,2.8866868019104,24.3386821746826,1.0,1.59054148197174,1.86897015571594,26.6706695556641,10.0080718994141,1.05812656879425,0.0,0.0,24.1406307220459,0.658270359039307,0.0,6.01974439620972,0.214866414666176,0.0,1.0,-0.0242531280964613,5.70230436325073,11.0769233703613,0.362167745828629,6.0,1.0,0,,-0.050526425242424,4.48148155212402,4.09772968292236,647.56201171875,-0.0147460093721747,2.72108840942383,0.0843719840049744,0.0,730.425964355469,0.450876355171204,3.0,0.00422368524596095,2.92551803588867,,0.0,962.968566894531,1.65096366405487,2.08057975769043,51.2099990844727,885.261291503906,0.0870366916060448,2.49942326545715,1.45856332778931,240.0,7.06555128097534,0.0680413842201233 -InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,18.0,0.481853455305099,432.350494384766,0.146608799695969,3.04623436927795,,0.0,3.673011302948,1.20511829853058,,0.0,0.398974478244781,62.0,0.517350554466248,0.5,0.506253242492676,0.0,123.0,168.070007324219,0.0240562614053488,0.488160014152527,1.44224953651428,0.588945209980011,0.0354054644703865,0.25,0.0,0.0,0.0,6.33682155609131,17.1778411865234,1.65096366405487,0.0,3.20421934127808,3.0,15.7124195098877,0.0,0.0,2.25733828544617,21.874418258667,0.0,0.0,1.42153489589691,22.0138359069824,10.0080718994141,0.803739130496979,1.0,0.0,18.6222114562988,0.478520214557648,0.0,6.01974439620972,0.13884799182415,0.0,1.0,0.0146657396107912,5.70230436325073,11.0769233703613,0.194383755326271,6.0,0.0,0,,-0.0127670802175999,4.48148155212402,4.09772968292236,508.920440673828,-0.0305482391268015,2.72108840942383,0.0549559965729713,0.0,577.986755371094,0.296954244375229,3.0,-0.0648821592330933,2.92551803588867,,0.0,763.188293457031,1.65096366405487,2.08057975769043,94.3000030517578,696.2734375,0.0446974597871304,2.49942326545715,1.45856332778931,240.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,3.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,1.56066012382507,0.0,1.0,0.0,24.0,0.067763090133667,0.333333343267441,0.00853734742850065,0.0,24.0,34.0400009155273,0.0,0.0,0.0,0.579920053482056,0.0,0.0,0.0,0.0,0.0,2.7882137298584,11.2806015014648,0.0,0.0,1.23672783374786,0.0,7.07744741439819,0.0,0.0,0.7732914686203,13.5835800170898,2.0,0.0,0.179284289479256,6.32124996185303,5.207106590271,0.0,0.0,0.0,0.0,0.0,0.0,2.56066012382507,0.392981857061386,0.0,0.5,-0.152863025665283,2.91421365737915,6.0,0.0,0.0,0.0,0,1.0,-0.149634882807732,1.63265311717987,1.06066012382507,63.1689567565918,0.106006979942322,5.33333349227905,0.0,0.0,59.6335906982422,0.178520336747169,0.0,0.0,0.0,0.0,0.0190900880843401,65.4271621704102,0.0,0.0,20.2299995422363,25.3565063476562,0.0,1.06066012382507,0.0,28.0,0.0,0.0 -InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,7.0,0.0,158.081512451172,0.0,0.488641947507858,0.0,1.0,0.638071179389954,0.696923434734344,1.0,1.0,0.0,34.0,0.142576977610588,0.5,0.0809659138321877,0.0,74.0,252.029998779297,0.0,0.0790459364652634,0.200000002980232,0.716377556324005,0.0,0.0,0.16666667163372,1.0,0.81649661064148,5.3326244354248,11.3234071731567,0.333333343267441,0.0,2.63764429092407,0.0,9.32836818695068,1.59054148197174,2.0,1.683185338974,11.434928894043,2.0,1.59054148197174,0.633461177349091,9.10283660888672,7.27602100372314,0.261659920215607,0.0,0.0,5.66418409347534,0.152884989976883,1.0,4.16390228271484,0.364665746688843,0.0,1.0,-0.197417542338371,3.48461723327637,9.0,0.0492352060973644,1.0,1.0,1,1.0,-0.0012507796054706,4.83950614929199,1.93373966217041,286.128723144531,0.0691153258085251,5.87755107879639,0.0,1.0,276.873443603516,0.230686709284782,0.0,-0.0875999107956886,0.821975290775299,1.0,0.0,284.188507080078,0.333333343267441,0.686886727809906,46.5299987792969,216.871154785156,0.0,0.78147441148758,0.235702261328697,104.0,2.37841415405273,0.0 -InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,7.0,0.239276692271233,267.09033203125,0.0,0.0,0.0,1.0,0.0,0.0,0.0,8.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,810.010009765625,0.0,0.0,0.0,0.886486053466797,0.0,0.0,0.0,0.0,0.0,7.23420429229736,10.3599882125854,0.0,0.0,4.61535501480103,0.0,9.16618537902832,2.12520051002502,0.0,2.90999555587769,8.16618537902832,2.0,0.0,1.80767750740051,7.16618537902832,7.65685415267944,1.10144436359406,1.0,0.0,6.16618537902832,0.653838753700256,0.0,4.91421365737915,0.0296331718564034,0.0,0.800000011920929,-0.0120891109108925,3.12132024765015,10.0,0.373945474624634,0.0,0.0,0,0.0,-0.00252518872730434,9.0,1.95710682868958,439.604064941406,-0.000196016044355929,9.14285755157471,0.201919376850128,7.0,412.755950927734,0.0,0.0,-6.19201682638959e-06,1.20710682868958,0.0,0.0,370.323547363281,11.2405834197998,0.728553414344788,26.0200004577637,320.386596679688,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,23.0,0.34362655878067,359.067779541016,0.211374327540398,5.19171476364136,,0.0,7.23896408081055,1.09833323955536,0.0,0.0,0.601579308509827,64.0,0.589825451374054,0.333333343267441,0.608447432518005,1.0,117.0,40.060001373291,0.015625,0.607708156108856,0.0,0.547974050045013,0.0385495722293854,0.0,0.0,1.0,0.0,5.87542104721069,21.284688949585,9.1254653930664,0.0,2.96928858757019,0.0,16.2410182952881,0.0,1.0,2.10143733024597,25.1499423980713,0.0,0.0,1.36161041259766,36.6537818908691,10.1712083816528,0.725348711013794,0.0,0.0,28.9590225219727,0.362674355506897,0.0,6.00210618972778,0.530645072460175,0.0,0.5,-0.0486977845430374,5.36768674850464,11.0769233703613,0.134462177753448,5.0,0.0,0,0.0,-0.115525901317596,4.02216053009033,5.13947534561157,394.074005126953,-0.193730890750885,1.77514791488647,0.028681518509984,0.0,460.730743408203,0.308396577835083,6.0,-0.0543321892619133,3.43868207931519,1.0,0.0,637.109375,0.0,1.98532402515411,17.0699996948242,635.234375,0.0629915222525597,3.48826050758362,1.01792728900909,220.0,2.62074136734009,0.0370370373129845 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,4.0,0.0,86.8716125488281,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,282.010009765625,0.0,0.0,0.0,0.755917012691498,0.0,0.0,0.0,1.0,0.0,4.81402587890625,7.77446889877319,0.0,0.0,2.85105729103088,0.0,6.33209180831909,1.91925978660583,1.0,1.66244852542877,5.33209180831909,1.0,0.0,0.925528645515442,4.33209180831909,5.5355339050293,0.477670907974243,0.0,0.0,3.33209204673767,0.203263133764267,0.0,3.41421365737915,0.132066652178764,0.0,1.0,-0.0442661456763744,2.06066012382507,7.0,0.0589255653321743,0.0,0.0,0,0.0,-0.0192883871495724,6.0,1.20710682868958,233.709915161133,-0.00233784900046885,6.0,0.0,4.0,211.933090209961,0.0,0.0,-0.000136965682031587,0.676776707172394,1.0,0.0,175.371627807617,5.67623996734619,0.353553384542465,17.0699996948242,131.304595947266,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -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%29,22.0,1.52478992938995,1047.15185546875,0.58547580242157,4.53355503082275,,3.0,6.39498090744019,1.96519804000854,,1.0,0.136082768440247,84.0,1.08976674079895,0.5,1.63325119018555,1.0,208.0,784.039978027344,0.135100573301315,1.84952402114868,0.0,0.809373259544373,0.190714806318283,0.0,0.595275402069092,0.0,0.63245552778244,9.65008163452148,18.6833953857422,3.14734530448914,0.0,5.16204738616943,3.0,18.9928302764893,2.70229744911194,0.0,4.39117097854614,29.2060451507568,2.0,3.10280632972717,2.44751119613647,25.2652988433838,11.7591485977173,1.81172013282776,0.0,0.0,21.6570148468018,1.22671377658844,0.0,7.51596832275391,0.422109037637711,0.0,1.0,-0.309886932373047,7.43650150299072,12.4567470550537,0.60541707277298,5.0,1.0,0,,0.124199606478214,4.7039999961853,5.36593198776245,902.191467285156,0.0409429334104061,2.83111119270325,0.323538035154343,1.0,1052.16345214844,1.09919619560242,3.0,-0.165384143590927,4.44936418533325,,0.144337564706802,1517.44091796875,3.14734530448914,3.6977527141571,51.0499992370605,1305.22058105469,0.0328614637255669,2.73729491233826,2.29166650772095,425.0,6.85405731201172,0.341746121644974 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,4.0,0.0,19.2929401397705,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,1.0,0.0,20.0,0.228824555873871,0.5,0.0707106813788414,0.0,29.0,166.020004272461,0.0,0.0,0.0,0.743645429611206,0.0,0.0,0.333333343267441,0.0,0.0,4.10153388977051,7.13445711135864,0.0,0.0,1.98426699638367,0.0,5.719651222229,1.41421353816986,0.0,1.18882751464844,5.66446256637573,2.0,1.41421353816986,0.682377934455872,4.8303689956665,4.99156379699707,0.0707106813788414,0.0,0.0,1.33209192752838,0.0,0.0,2.80806040763855,0.0238622296601534,0.0,1.0,0.00603731954470277,1.92166829109192,6.0,0.0,1.0,1.0,0,1.0,-0.0113967172801495,3.20000004768372,1.39384686946869,184.655426025391,-0.00616778479889035,3.0,0.0,1.0,168.299468994141,0.15811388194561,0.0,-0.000403932470362633,0.288675129413605,0.0,0.0,157.388046264648,0.0,0.0,32.5900001525879,99.636474609375,0.0,0.577350258827209,0.0,31.0,1.0,0.0 -InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,11.0,0.402368932962418,221.301391601562,0.117851130664349,1.1148077249527,,2.0,1.04044008255005,0.40824830532074,,0.0,0.0,44.0,0.293217599391937,0.428571432828903,0.281063169240952,0.0,100.0,310.019989013672,0.0277777779847383,0.201364278793335,0.0,0.7247114777565,0.0226804614067078,0.0,0.142857149243355,0.0,0.0,6.1258978843689,11.5489377975464,0.333333343267441,,3.04611206054688,4.0,11.3283681869507,2.30940103530884,0.0,1.87965285778046,13.3283681869507,0.0,1.26491105556488,1.29513692855835,12.3283681869507,7.39734125137329,0.711809515953064,0.0,,6.66418409347534,0.409094631671906,0.0,4.86370325088501,0.300861477851868,0.0,0.75,-0.169206961989403,3.70324802398682,8.10000038146973,0.179483890533447,6.0,0.0,0,,0.0110401967540383,4.0,3.12102699279785,425.904693603516,-0.00510398484766483,2.28571438789368,0.0731386989355087,0.0,455.539001464844,0.136082768440247,2.0,-0.0427535735070705,2.04798078536987,,0.0,548.991271972656,3.30192732810974,1.47140455245972,18.4599990844727,455.967620849609,0.0,0.98559856414795,0.902368903160095,125.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.5,0.0,0.0,6.0,30.0100002288818,0.0,0.0,0.0,0.451079905033112,0.0,0.0,0.0,1.0,0.0,1.98559856414795,3.77446913719177,0.0,0.0,0.813052535057068,0.0,2.33209204673767,1.0,1.0,0.235702261328697,1.33209192752838,1.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.133489936590195,0.0,1.0,-0.0432371459901333,0.70710676908493,3.0,0.0,0.0,0.0,0,0.0,-0.0235078223049641,2.0,0.0,39.1578178405762,0.0,0.0,0.0,0.0,26.5063018798828,0.0,0.0,0.0,0.0,1.0,0.0,11.4356460571289,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,4.0,0.0,0.0 -InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,12.0,0.676115989685059,304.895080566406,0.38745841383934,2.30670714378357,,1.0,2.47490763664246,0.538451671600342,,1.0,0.164266422390938,52.0,0.778156936168671,0.400000005960464,1.02590227127075,1.0,83.0,394.010009765625,0.13773438334465,0.928847908973694,0.0,0.868041574954987,0.139882996678352,0.0,0.0,0.0,0.0,6.09385824203491,10.3599882125854,2.38110160827637,0.0,3.70517730712891,4.0,11.3323707580566,1.45452690124512,0.0,2.8691987991333,15.498556137085,2.0,1.65096366405487,2.09040665626526,12.498556137085,6.97469139099121,1.4607275724411,0.0,0.0,6.16618537902832,0.86568957567215,1.0,4.87700986862183,0.0510554276406765,0.0,0.666666686534882,-0.0239434111863375,4.26302528381348,6.69421482086182,0.386499017477036,5.0,0.0,0,,-0.00264249811880291,2.55999994277954,3.69157242774963,594.426696777344,0.000813149963505566,1.12000000476837,0.200674310326576,0.0,684.901794433594,0.359626263380051,2.0,0.000238790380535647,3.03493571281433,,0.0,929.423034667969,4.74510288238525,2.13674974441528,12.8900003433228,675.801147460938,0.082981824874878,1.44017744064331,1.11337172985077,106.0,7.38313722610474,0.315641134977341 -InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,2.0,0.0,18.3813076019287,0.0,0.0,0.0,1.0,0.0,0.0,1.0,2.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,149.020004272461,0.0,0.0,0.0,0.628557920455933,0.0,0.0,0.0,0.0,0.0,3.3998122215271,6.13445711135864,0.0,0.0,1.60517168045044,0.0,4.8303689956665,0.81649661064148,0.0,0.78147441148758,3.49827718734741,2.0,0.0,0.321975260972977,2.55346608161926,4.12132024765015,0.117851130664349,1.0,0.0,1.16618525981903,0.0,0.0,2.41421365737915,0.215468630194664,0.0,1.0,-0.112928450107574,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.0419638343155384,4.0,0.70710676908493,121.218475341797,0.0695609524846077,4.0,0.0,0.0,101.745040893555,0.0,0.0,-0.0224029868841171,0.353553384542465,0.0,0.0,74.084114074707,1.0,0.0,35.25,44.3887825012207,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,10.0,0.0,266.973541259766,0.0,1.48899304866791,,2.0,1.64746475219727,0.90824830532074,,1.0,0.16666667163372,40.0,0.376960664987564,0.400000005960464,0.366807729005814,0.0,72.0,310.049987792969,0.0,0.327708035707474,0.25,0.553862750530243,0.0,0.0,0.5,0.0,0.0,6.03434610366821,12.6289024353027,0.333333343267441,,2.95896434783936,0.0,10.744101524353,1.0,0.0,2.38121271133423,13.5189418792725,3.0,2.0,0.88113397359848,12.5744714736938,8.14626407623291,0.504345059394836,0.0,,11.4906749725342,0.239603415131569,1.0,4.57458591461182,0.157751485705376,0.0,0.666666686534882,-0.112928420305252,4.04189395904541,10.0,0.0,0.0,1.0,0,,0.091986671090126,4.76033067703247,2.24134039878845,370.547027587891,-0.0836131647229195,4.48000001907349,0.0,0.0,377.6416015625,0.528958976268768,0.0,0.0268922243267298,1.5157356262207,,0.0,427.261840820312,0.0,0.877664387226105,76.75,349.820404052734,0.0158113874495029,1.30333185195923,0.0,127.0,1.41421353816986,0.0 -InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,4.0,0.0,28.812068939209,0.117851130664349,1.04044008255005,0.0,2.0,0.589255630970001,0.577350258827209,0.0,0.0,0.0,32.0,0.253933906555176,0.5,0.321975260972977,0.0,42.0,183.009994506836,0.0680413842201233,0.170103460550308,0.0,,0.0340206921100616,0.0,0.25,0.0,0.0,4.56294870376587,7.77446889877319,0.5,0.0,2.31893181800842,2.0,7.66418409347534,1.63299322128296,0.0,1.65669620037079,10.3283681869507,2.0,2.30940103530884,0.874724686145782,4.0,5.27602100372314,0.556683301925659,0.0,0.0,1.0,0.219416096806526,0.0,3.28769373893738,0.159664884209633,0.0,1.0,-0.0666401013731956,3.02339601516724,5.14285707473755,0.0,0.0,0.0,0,0.0,-0.0237717218697071,1.85185182094574,1.95700311660767,268.96923828125,0.00953202974051237,1.1851851940155,0.0,4.0,282.950836181641,0.235702261328697,2.0,0.00104735454078764,1.49162459373474,0.0,0.0,346.942077636719,1.0,0.638071179389954,13.1400003433228,141.178237915039,0.0,0.741581618785858,0.0,41.0,2.82842707633972,0.235702261328697 -InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,18.0,1.66652488708496,738.217590332031,0.57248991727829,3.35240936279297,0.0,0.0,4.49649143218994,0.611111104488373,0.0,2.0,0.16666667163372,68.0,0.878597140312195,0.400000005960464,1.45561730861664,4.0,114.0,444.0,0.151531308889389,1.63631749153137,0.0,0.77088463306427,0.220523506402969,0.0,0.0,0.0,0.0,6.87831497192383,12.0,4.24264049530029,0.0,4.44514083862305,6.0,14.0,0.0,0.0,3.43238544464111,20.0,0.0,0.0,2.74096465110779,18.0,7.96625518798828,2.18778157234192,0.0,0.0,12.0,1.46616160869598,0.0,5.94948959350586,0.00296517228707671,0.0,0.666666686534882,0.000119040858407971,5.29674673080444,7.40816307067871,0.846107721328735,6.0,0.0,0,0.0,-0.00150048302020878,2.75,4.84090137481689,835.916625976562,-0.000113204187073279,1.07015454769135,0.515995383262634,2.0,1007.58856201172,0.349957466125488,2.0,9.5964605861809e-06,4.45502328872681,0.0,0.0,1455.30517578125,10.6222019195557,3.55218243598938,0.0,1230.16259765625,0.0718643665313721,1.75586152076721,2.35329961776733,166.0,14.9869928359985,0.32772108912468 -InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,3.0,0.0,0.0,0.0,0.353553384542465,0.0,3.0,0.0,1.56066012382507,0.0,1.0,0.0,24.0,0.61237245798111,0.333333343267441,0.20412415266037,0.0,24.0,294.010009765625,0.0,0.0,0.0,0.775357007980347,0.0,0.0,1.5,0.0,0.0,4.78445720672607,6.35998821258545,0.0,0.0,2.26180171966553,0.0,5.16618537902832,1.5,0.0,2.76478433609009,7.16618537902832,4.0,0.0,0.61237245798111,3.4985556602478,5.207106590271,0.0,1.0,0.0,0.0,0.0,0.0,2.56066012382507,0.0295112244784832,0.0,0.5,-0.0123355714604259,2.91421365737915,6.0,0.0,0.0,0.0,0,0.0,-0.0018344153650105,1.63265311717987,1.06066012382507,248.885238647461,-0.000585625995881855,5.33333349227905,0.0,0.0,239.039886474609,1.56066012382507,0.0,0.0,0.0,0.0,0.353553384542465,274.588073730469,0.0,0.0,26.0200004577637,91.9649047851562,0.0,1.06066012382507,0.0,28.0,0.0,0.0 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,10.0,0.0680413842201233,163.102615356445,0.20412415266037,1.55802857875824,,2.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.538695514202118,0.400000005960464,0.553166747093201,2.0,67.0,289.010009765625,0.0240562614053488,0.554040491580963,0.0,0.694308638572693,0.0588708110153675,0.0,0.25,0.0,0.0,5.67926454544067,9.77446937561035,1.65096366405487,,2.96164059638977,3.0,9.33209228515625,2.33481526374817,0.0,2.28994083404541,12.6641836166382,2.0,2.94168281555176,1.35229527950287,10.9962759017944,6.85337114334106,0.80538660287857,0.0,,4.33209180831909,0.427143216133118,0.0,4.19837713241577,0.0558958910405636,0.0,0.666666686534882,-0.0208174660801888,3.87279200553894,7.11111116409302,0.159408286213875,4.0,0.0,0,,-0.00371043826453388,2.72222232818604,2.86036610603333,439.542633056641,-0.00659563671797514,1.70414197444916,0.0107582872733474,0.0,475.014129638672,0.375553965568542,3.0,0.00912486296147108,1.81676292419434,,0.0,596.638549804688,1.65096366405487,1.33160018920898,20.2299995422363,455.307525634766,0.0372678004205227,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.524890661239624,0.333333343267441,0.0,0.0,19.0,80.0199966430664,0.0,0.0,0.0,0.78610610961914,0.0,0.0,0.0,0.0,0.0,4.55224370956421,20.4255065917969,0.0,0.0,2.44203591346741,0.0,7.90347480773926,0.5,0.0,1.98872208595276,9.85521221160889,2.0,1.0,0.98780071735382,11.6644906997681,4.28445720672607,0.0,0.0,0.0,0.0,0.0,1.0,2.27005553245544,0.0941488593816757,0.0,0.5,-0.0215894691646099,1.80209517478943,5.0,0.0,0.0,0.0,0,0.0,-0.0465281717479229,2.25,0.81649661064148,218.053359985352,0.0210432112216949,4.0,0.0,1.0,194.4990234375,0.462910056114197,0.0,0.0,0.0,0.0,0.0,164.844085693359,0.0,0.0,0.0,63.4055480957031,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,5.0,0.0,33.2477645874023,0.102062076330185,0.433012694120407,0.0,1.0,0.40824830532074,0.288675129413605,0.0,0.0,0.0,30.0,0.19245009124279,0.25,0.141621857881546,1.0,45.0,154.009994506836,0.0248451996594667,0.099380798637867,0.0,0.624399363994598,0.0248451996594667,0.0,0.0,0.0,0.0,4.25661468505859,7.35998821258545,0.0,0.0,2.26041460037231,4.0,7.33237028121948,1.63299322128296,2.0,1.52456390857697,8.33237075805664,1.0,1.0,0.846987187862396,5.16618537902832,5.11288404464722,0.426449745893478,0.0,1.0,1.16618525981903,0.235137492418289,0.0,3.3938467502594,0.0800170823931694,0.0,0.333333343267441,-0.0457325652241707,2.74318218231201,5.14285707473755,0.0496903993189335,2.0,0.0,0,0.0,-0.000653120339848101,2.34375,1.89384686946869,286.418701171875,0.0139208091422915,1.5,0.0,0.0,295.133697509766,0.16666667163372,1.0,-0.00754366395995021,1.30671286582947,0.0,0.0,327.788696289062,3.30192732810974,0.901047587394714,12.8900003433228,195.838943481445,0.0,0.40824830532074,0.20412415266037,42.0,2.82842707633972,0.102062076330185 -InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,3.0,0.0,37.582691192627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,91.0199966430664,0.0,0.0,0.200000002980232,0.595067739486694,0.0,0.0,0.0,0.0,0.0,3.30864071846008,7.54893827438354,0.0,0.0,1.58956229686737,0.0,5.66418409347534,0.0,0.0,0.669781148433685,4.66418409347534,2.0,0.0,0.283113896846771,3.66418385505676,4.8284273147583,0.111803397536278,0.0,0.0,2.66418385505676,0.025000000372529,0.0,2.91421365737915,0.222211331129074,2.0,0.666666686534882,-0.129923298954964,1.70710682868958,6.0,0.0,0.0,0.0,0,2.0,-0.0055545661598444,5.0,0.95710676908493,136.854614257812,0.0879452005028725,5.33333349227905,0.0,0.0,121.180557250977,0.0,0.0,-0.105551101267338,0.5,0.0,0.0,94.4327774047852,3.96540641784668,0.25,40.4599990844727,65.6001739501953,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,3.0,0.0,45.535831451416,0.0,0.288675129413605,0.0,2.0,0.0,0.40824830532074,0.0,2.0,0.0,20.0,0.102062076330185,0.5,0.102062076330185,0.0,31.0,195.009994506836,0.0,0.0,0.0,0.780708372592926,0.0,0.0,0.25,0.0,0.0,4.32246208190918,6.77446889877319,0.0,0.0,2.26478433609009,0.0,5.33209180831909,2.14913988113403,0.0,1.45201516151428,5.66418409347534,2.0,1.15470051765442,0.602062046527863,3.33209204673767,4.99156379699707,0.352062076330185,0.0,0.0,2.33209204673767,0.0,0.0,2.77005553245544,0.121041670441628,0.0,1.0,-0.0234890133142471,2.18252205848694,6.0,0.0,1.0,1.0,0,0.0,-0.0351916886866093,3.20000004768372,0.866025388240814,184.660980224609,-0.00172868056688458,5.33333349227905,0.0,2.0,166.039077758789,0.144337564706802,0.0,-0.000111453984573018,0.577350258827209,1.0,0.0,149.952331542969,1.0,0.0,17.0699996948242,86.3340072631836,0.0,0.288675129413605,0.0,32.0,1.41421353816986,0.0 -InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,13.0,0.582466721534729,355.121734619141,0.107038088142872,1.58155786991119,,2.0,1.48758697509766,0.70412415266037,,0.0,0.16666667163372,50.0,0.64373117685318,0.428571432828903,0.52207362651825,1.0,113.0,374.019989013672,0.0277777779847383,0.432879477739334,0.0,0.831185400485992,0.0284601077437401,0.0,0.5,1.0,0.0,6.74221324920654,12.1344566345215,0.333333343267441,,3.46377849578857,4.0,11.8306474685669,2.58640933036804,1.0,2.60381054878235,14.6644620895386,0.0,1.26491105556488,1.5455687046051,13.9965543746948,8.26758480072021,0.85103166103363,0.0,,8.8303689956665,0.496643424034119,0.0,5.23638200759888,0.218906715512276,0.0,0.75,-0.111241914331913,4.43307065963745,9.09090900421143,0.269301474094391,5.0,0.0,0,,0.00141615828033537,4.13265323638916,3.41157078742981,559.388549804688,0.00654703052714467,2.5,0.0979213863611221,0.0,608.65576171875,0.394367456436157,2.0,-0.00695978244766593,2.26314687728882,,0.0,757.048583984375,4.88359355926514,1.55943465232849,20.3099994659424,642.791320800781,0.0745356008410454,1.53323936462402,1.06115663051605,162.0,6.59753942489624,0.0833333358168602 -InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,12.0,0.0,74.4488525390625,0.0,4.76313972473145,0.0,0.0,4.76313972473145,2.87638831138611,0.0,0.0,0.866025388240814,48.0,0.380759596824646,0.5,0.252803862094879,0.0,57.0,31.0699996948242,0.0,0.106921404600143,0.0,0.986025989055634,0.0,0.0,0.0,0.0,0.0,4.29235076904297,19.7867336273193,0.0,0.0,1.96944260597229,0.0,12.8228025436401,0.0,0.0,1.48576152324677,28.1671600341797,2.0,0.0,0.620096862316132,22.1332111358643,8.57735061645508,0.185576871037483,0.0,0.0,22.5183963775635,0.0,1.0,4.154700756073,0.700770199298859,0.0,1.0,-0.209085613489151,5.45373868942261,10.0,0.0,0.0,0.0,0,1.0,-0.163278713822365,2.55999994277954,2.5980761051178,131.132263183594,-0.229183882474899,3.11111116409302,0.0,1.0,142.889984130859,0.365980476140976,0.0,0.251163125038147,1.2990380525589,0.0,0.0311739835888147,194.334045410156,0.0,0.0,20.2299995422363,141.656341552734,0.055328331887722,3.46410155296326,0.0,111.0,0.0,0.0 -InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,16.0,0.412677943706512,1282.66845703125,0.096225045621395,2.74542021751404,,0.0,3.73111653327942,0.938832223415375,,0.0,0.32772108912468,56.0,3.34250426292419,0.400000005960464,3.76210188865662,2.0,98.0,192.039993286133,0.0277777779847383,7.3593692779541,0.0,0.58510434627533,0.0320750139653683,0.0,0.0,0.0,0.0,12.3199453353882,185.032363891602,3.96540641784668,,6.94027423858643,4.0,34.6107025146484,0.0,0.0,8.35054874420166,125.126884460449,2.0,0.0,3.43921208381653,61.2214050292969,9.13782787322998,2.57613372802734,0.0,,81.8321075439453,2.38648676872253,2.0,5.6258978843689,0.128229409456253,0.0,0.666666686534882,-0.0819448977708817,5.10020017623901,10.0833330154419,0.534344255924225,4.0,0.0,0,,0.0216234512627125,4.296875,3.58746767044067,1287.28576660156,0.0366938784718513,2.49307489395142,0.261235564947128,0.0,1416.76000976562,2.39358901977539,2.0,-0.0857381597161293,2.84367418289185,,0.0,1787.41027832031,3.96540641784668,2.1034984588623,0.0,1707.15209960938,0.670634925365448,1.94267082214355,0.797948956489563,188.0,6.87156677246094,0.0833333358168602 -InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,13.0,0.461675941944122,458.708984375,0.0589255653321743,1.79251325130463,,1.0,2.00341844558716,0.810617208480835,,1.0,0.117851130664349,54.0,0.380757808685303,0.428571432828903,0.426263362169266,1.0,129.0,352.019989013672,0.0320750139653683,0.408340811729431,0.25,0.707627594470978,0.0160375069826841,0.0,0.0,0.0,0.0,6.91035461425781,13.5489377975464,1.65096366405487,,3.776038646698,5.0,12.6641836166382,1.24381601810455,0.0,2.66799354553223,16.3283672332764,1.0,1.31037068367004,1.50526690483093,14.3283681869507,8.97469139099121,0.952211737632751,0.0,,13.1028366088867,0.557985067367554,0.0,5.69837713241577,0.256491959095001,0.0,0.75,-0.0358455255627632,5.00492286682129,10.0833330154419,0.211041703820229,7.0,2.0,0,,-0.0673552751541138,4.88888883590698,3.29775738716125,567.588928222656,-0.0819917395710945,3.515625,0.103326462209225,1.0,613.4287109375,0.299839675426483,1.0,0.0583100840449333,2.63922262191772,,0.0,744.015930175781,6.94562911987305,1.70239102840424,34.1399993896484,630.649169921875,0.0240562614053488,1.22533845901489,0.770759522914886,209.0,7.42840480804443,0.102062076330185 -InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,8.0,0.0833333358168602,82.1770858764648,0.16666667163372,1.04044008255005,,0.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.474189519882202,0.25,0.35610568523407,0.0,54.0,140.020004272461,0.0277777779847383,0.316126346588135,0.0,0.502205848693848,0.0475345477461815,0.0,0.0,0.0,0.0,5.0206446647644,16.0727424621582,1.0,,2.68297219276428,4.0,10.1179227828979,0.0,0.0,1.92871308326721,14.2358455657959,0.0,0.0,1.24942862987518,14.6781177520752,5.98312759399414,0.61082935333252,1.0,,4.11792278289795,0.344068020582199,0.0,3.80453038215637,0.0446741841733456,0.0,0.333333343267441,-0.00941025465726852,3.23902487754822,6.125,0.095069095492363,6.0,0.0,0,,-0.0216286946088076,2.51999998092651,2.54033637046814,420.462036132812,0.00899337232112885,1.48760330677032,0.0181848239153624,0.0,448.896850585938,0.246996745467186,2.0,-0.000291515607386827,1.50166130065918,,0.0,534.913879394531,3.96540641784668,1.02437734603882,26.0200004577637,378.423065185547,0.0545544736087322,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,17.0,0.181443691253662,501.830200195312,0.226804599165916,3.69016051292419,,0.0,5.03910875320435,1.04875481128693,0.0,0.0,0.494387745857239,54.0,1.80107724666595,0.400000005960464,2.0223650932312,0.0,89.0,59.0499992370605,0.0180421955883503,2.3848934173584,0.0,0.447592109441757,0.0899004265666008,0.0,0.0,0.0,0.0,8.06013774871826,42.6254844665527,6.08364343643188,0.0,4.06874370574951,1.0,19.1390419006348,0.0,0.0,3.36055588722229,32.2780838012695,0.0,0.0,2.82485914230347,59.3483276367188,8.59385776519775,1.35166883468628,0.0,0.0,38.4285202026367,0.701646268367767,0.0,5.03658103942871,0.185866162180901,0.0,0.666666686534882,-0.0116745391860604,4.76762008666992,9.09090900421143,0.306734055280685,6.0,0.0,0,1.0,-0.0748303830623627,3.1640625,4.19739627838135,816.74267578125,-0.04653699696064,1.60000002384186,0.0787403881549835,0.0,928.669799804688,0.653423190116882,5.0,0.000314866745611653,2.53098058700562,0.0,0.0,1254.63745117188,0.0,1.52339267730713,20.2299995422363,1133.80932617188,0.290098965167999,2.88704609870911,0.753461480140686,140.0,3.04182171821594,0.0453609228134155 -InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,7.0,0.25,0.0,0.353553384542465,1.11237239837646,0.0,0.0,1.41421353816986,0.40824830532074,0.0,6.0,0.0,42.0,0.670820415019989,0.0,0.774341642856598,0.0,54.0,385.019989013672,0.150000005960464,0.848528146743774,0.0,0.467462420463562,0.212132036685944,0.333333343267441,0.0,0.0,0.0,5.1370677947998,8.7199764251709,0.0,2.0,3.39736652374268,0.0,9.99711132049561,0.0,0.0,2.68328166007996,12.9971113204956,6.0,0.0,2.19736671447754,7.35998821258545,5.39734125137329,1.51934850215912,0.0,0.0,0.0,1.20000004768372,0.0,3.94948983192444,0.193961963057518,0.0,0.0,-0.121226221323013,3.46410155296326,4.83950614929199,0.424264073371887,0.0,0.0,0,0.0,-0.096980981528759,1.75,2.94948983192444,427.7392578125,0.121226221323013,0.800000011920929,0.150000005960464,0.0,488.227203369141,0.31622776389122,0.0,0.0,2.28023886680603,0.0,0.0,639.734252929688,7.32539033889771,2.0,6.48000001907349,365.376647949219,0.0,0.866025388240814,0.70710676908493,54.0,0.0,0.25 -InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,25.0,0.419026225805283,1044.51696777344,0.188461050391197,6.35879898071289,,0.0,6.92584466934204,1.5527435541153,0.0,0.0,0.507657110691071,74.0,1.28204202651978,0.5,2.11044883728027,0.0,141.0,46.0900001525879,0.0180421955883503,2.02230882644653,1.44224953651428,0.701425909996033,0.0775112137198448,0.25,0.0,0.0,0.0,9.00645065307617,41.956111907959,6.08364343643188,0.0,4.45570087432861,1.0,23.4014472961426,0.0,0.0,3.55799293518066,37.2524719238281,0.0,0.0,2.42109251022339,49.8009910583496,11.7485589981079,1.94392800331116,0.0,0.0,80.798454284668,0.683086752891541,0.0,6.85794830322266,0.230233624577522,0.0,1.0,0.044019591063261,6.69212102890015,13.0666666030884,0.476093947887421,6.0,0.0,0,0.0,-0.0371074005961418,4.88842964172363,4.81154680252075,870.779846191406,-0.178449273109436,2.57142853736877,0.0747336819767952,0.0,1020.03991699219,0.655402481555939,5.0,0.0321274623274803,4.7221040725708,4.0,0.0,1428.94458007812,0.0,2.00908374786377,68.2799987792969,1462.1005859375,0.155212968587875,3.20506525039673,1.81475341320038,332.0,3.04182171821594,0.0453609228134155 -InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,18.0,0.977283895015717,1124.48022460938,0.144337564706802,1.91570425033569,,0.0,2.25047874450684,0.696923434734344,,2.0,0.0,76.0,0.653543412685394,0.5,0.948285043239594,2.0,263.0,721.02001953125,0.0641500279307365,0.93236494064331,0.0,0.889300465583801,0.0453609228134155,0.0,0.0,0.0,0.0,9.46307468414307,22.9022216796875,0.25,,6.10874891281128,10.0,22.8959693908691,0.0,0.0,4.51851749420166,25.0037536621094,2.0,0.0,3.07750964164734,25.3433246612549,11.2173318862915,2.2628321647644,0.0,,23.0075092315674,1.48425757884979,0.0,7.84333658218384,0.097083754837513,0.0,1.0,-0.00285434722900391,6.58464813232422,12.4567470550537,0.779232621192932,10.0,0.0,0,,-0.0494074895977974,6.66666650772095,4.92089414596558,1149.38122558594,0.00151879992336035,4.42361116409302,0.480949580669403,0.0,1262.38073730469,0.412700355052948,2.0,0.00184839172288775,4.07997989654541,,0.0,1564.95715332031,17.7703399658203,3.04322981834412,36.2799987792969,1371.00256347656,0.0,1.14638590812683,1.47831320762634,495.0,8.5883092880249,0.20412415266037 -InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,16.0,0.355642169713974,566.345581054688,0.175366476178169,2.66147828102112,,1.0,3.72749519348145,0.896162390708923,,0.0,0.19245009124279,56.0,0.77947860956192,0.5,0.866591334342957,1.0,110.0,192.039993286133,0.0240562614053488,1.11978113651276,0.0,0.698118090629578,0.0665826052427292,0.0,0.0,0.0,0.5,7.81633424758911,28.9744453430176,3.30192732810974,0.0,3.93842387199402,3.0,16.8997497558594,0.608220219612122,1.0,2.95938587188721,25.2456016540527,0.0,1.20855021476746,1.89840137958527,27.4191474914551,9.13782787322998,1.13068354129791,0.0,0.0,25.0475521087646,0.837095618247986,0.0,5.64706563949585,0.335371613502502,0.0,1.0,-0.202686637639999,4.94489479064941,10.0833330154419,0.260868519544601,5.0,1.0,0,,0.118386186659336,4.296875,3.89509630203247,689.514099121094,-0.113509379327297,2.49307489395142,0.0708944946527481,0.0,768.424743652344,0.466481119394302,3.0,-0.0234370063990355,2.67215824127197,,0.0,992.730651855469,1.65096366405487,2.1304943561554,26.2999992370605,896.427917480469,0.0592736899852753,1.92184162139893,0.849589467048645,192.0,6.6689920425415,0.0680413842201233 -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%2C1-3H3,28.0,1.09092390537262,1867.35388183594,0.135508760809898,4.17402601242065,,3.0,6.2009449005127,0.816229462623596,,4.0,0.252697080373764,82.0,1.07702970504761,0.428571432828903,1.65428960323334,2.0,199.0,1138.0400390625,0.0240562614053488,2.10011291503906,0.0,0.725577056407928,0.0447789765894413,0.0,0.451168537139893,0.0,0.25,11.9580812454224,27.6216793060303,3.30192732810974,,6.6851634979248,3.0,21.446569442749,5.12322807312012,1.0,4.27240991592407,26.8893165588379,3.0,3.27953839302063,3.13706588745117,35.5335540771484,13.5436058044434,2.1685688495636,0.0,0.0,36.8369598388672,1.4793416261673,0.0,8.68860054016113,0.433464467525482,0.0,0.75,-0.272866606712341,6.6829719543457,16.0555553436279,0.801738023757935,4.0,1.0,0,,0.0924912318587303,8.22684288024902,5.77849531173706,1180.94067382812,-0.09268007427454,3.99583768844604,0.354189842939377,2.0,1337.33093261719,0.403632521629333,3.0,0.0607315376400948,4.55618572235107,,0.0,1782.46008300781,6.41050004959106,3.67804598808289,29.5400009155273,2004.66821289062,0.088229551911354,2.43504238128662,2.2061812877655,569.0,11.7720756530762,0.0680413842201233 -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-1,14.0,0.306186228990555,347.911804199219,0.0510310381650925,2.45670580863953,,4.0,2.15055680274963,3.0710232257843,,0.0,0.433012694120407,72.0,1.77338039875031,0.999000012874603,1.64145445823669,0.0,-64771104.0,784.059997558594,0.0320750139653683,1.37862288951874,1.5,,0.0226804614067078,0.0,0.000134164074552245,0.0,1.5,10.1857128143311,25.5856170654297,0.0,,5.85579395294189,5.0,26.2224311828613,0.0419208556413651,0.0,5.45513010025024,27.6489696502686,0.0,0.013374806381762,2.35660624504089,15.3286466598511,12.8199911117554,1.18511736392975,0.0,,7.16618537902832,0.679265797138214,0.0,7.16583204269409,0.510316610336304,0.0,999.0009765625,-0.459405243396759,7.61517286300659,16.0,0.281063169240952,0.0,0.0,0,,0.290989756584167,6.66666650772095,3.89057683944702,779.082092285156,-0.0873698890209198,8.81660938262939,0.136082768440247,6.0,816.255615234375,1.94461739063263,1.0,0.000604273402132094,1.96861410140991,,0.353553384542465,1046.60107421875,6.08364343643188,1.3690824508667,74.8099975585938,704.123657226562,0.353553384542465,2.92254185676575,0.535074770450592,60000002048.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,0.111111111938953,863.8642578125,0.222222223877907,2.69851565361023,,0.0,3.27736973762512,0.952529728412628,,0.0,0.272165536880493,48.0,1.82985210418701,0.400000005960464,4.58729219436646,0.0,76.0,79.0400009155273,0.020833333954215,4.29719686508179,0.0,0.554841697216034,0.167783379554749,0.0,0.0,0.0,0.0,11.2083024978638,342.690460205078,3.53277564048767,,5.6815013885498,2.0,39.0298500061035,0.0,0.0,5.28805541992188,72.059700012207,0.0,0.0,3.24910378456116,97.2092590332031,7.72361469268799,4.11722755432129,0.0,,367.945831298828,0.903182327747345,0.0,4.60906076431274,0.0684312433004379,0.0,0.666666686534882,-0.0143573796376586,4.39026069641113,8.10000038146973,1.06736612319946,6.0,0.0,0,,-0.0240753702819347,2.93877553939819,3.34344482421875,1512.39709472656,0.00416395533829927,1.75,0.0472455583512783,0.0,1661.36511230469,1.21040391921997,4.0,-0.00790117960423231,2.35571956634521,,0.0,2140.10327148438,0.5,1.30466866493225,20.2299995422363,1840.65600585938,0.163663417100906,2.00613451004028,0.69780433177948,110.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,45.0,1.83006012439728,1825.26159667969,1.37877488136292,9.74153327941895,1.0,3.0,12.9002256393433,4.02894496917725,1.0,1.0,1.49606931209564,146.0,2.95671677589417,0.461538463830948,2.85223865509033,2.0,566.0,1062.09997558594,0.510164797306061,3.14197707176208,0.0,0.844549596309662,0.567346453666687,0.0,0.512992799282074,1.0,0.5,15.0352993011475,46.7760009765625,13.4611682891846,0.0,8.0116662979126,0.0,35.0205078125,1.26753270626068,1.0,7.21157789230347,58.5799865722656,5.0,6.60259008407593,4.86746454238892,72.014289855957,20.8948230743408,2.70314836502075,0.0,0.0,56.5101928710938,1.76588320732117,2.0,12.2071371078491,0.867011725902557,0.0,0.857142865657806,-0.373398035764694,12.9704914093018,23.2806129455566,0.955172955989838,6.0,2.0,0,0.0,0.00934505928307772,8.02469158172607,10.2948322296143,1342.4404296875,-0.103439927101135,4.6094183921814,0.407919257879257,0.0,1614.43933105469,1.83852887153625,6.0,0.0371392406523228,6.66667222976685,1.0,0.180165395140648,2160.51586914062,0.200000002980232,4.7119140625,26.2999992370605,2147.04028320312,0.362099081277847,8.00644397735596,3.28653883934021,1966.0,6.09323167800903,0.94334763288498 -InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,12.0,0.554737865924835,312.119781494141,0.117851130664349,1.17459428310394,,1.0,1.19574868679047,0.40824830532074,,1.0,0.0,48.0,0.277074754238129,0.5,0.298623740673065,1.0,125.0,331.019989013672,0.0277777779847383,0.260885655879974,0.0,0.922600448131561,0.027377737686038,0.0,0.0,1.0,0.16666667163372,6.41035461425781,12.5489377975464,0.333333343267441,,3.54565072059631,4.0,11.9962759017944,1.59817707538605,1.0,2.11989951133728,14.3283681869507,2.0,0.471404522657394,1.32718670368195,13.3283681869507,8.10444831848145,0.809286773204803,0.0,,8.99627590179443,0.484410911798477,0.0,5.36370325088501,0.28016585111618,0.0,1.0,-0.125993624329567,4.08367490768433,9.09090900421143,0.197141528129578,5.0,0.0,0,,-0.0198973249644041,4.79289960861206,3.24060010910034,487.621490478516,0.0195649471133947,2.84444451332092,0.0960278660058975,0.0,523.408508300781,0.164266422390938,2.0,-0.00275255111046135,2.33665585517883,,0.0,625.609985351562,5.92675113677979,1.69104409217834,26.2999992370605,530.844543457031,0.0,0.925812005996704,0.971404492855072,170.0,7.00378656387329,0.0833333358168602 -InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,18.0,0.916116058826447,1030.66931152344,0.117851130664349,2.28553605079651,,0.0,2.983478307724,0.52578341960907,,0.0,0.19245009124279,68.0,0.800647616386414,0.5,0.995038092136383,0.0,183.0,443.019989013672,0.0641500279307365,1.05126786231995,0.0,0.56328946352005,0.0556251294910908,0.0,0.0,0.0,0.0,8.04886054992676,20.9022216796875,0.5,0.0,5.04247331619263,10.0,20.8959693908691,0.0,0.0,3.72672653198242,26.3433246612549,0.0,0.0,2.70170378684998,26.0075092315674,9.8031187057495,1.83167719841003,0.0,0.0,18.6679382324219,1.21447062492371,0.0,6.87700986862183,0.0771452113986015,0.0,1.0,-0.00887974072247744,5.65529680252075,10.5155553817749,0.575298309326172,12.0,0.0,0,,-0.0229436829686165,5.18559551239014,4.78679990768433,1068.56359863281,-0.00665261410176754,2.75,0.32354336977005,0.0,1207.08374023438,0.377535700798035,2.0,-0.000131152934045531,3.70480060577393,,0.0,1542.42736816406,13.9952611923218,2.8459792137146,36.2799987792969,1419.36779785156,0.0589993596076965,1.54151904582977,1.33883595466614,307.0,8.07939052581787,0.20412415266037 -InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,3.0,0.0,50.9433059692383,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,259.010009765625,0.0,0.0,0.0,0.879993557929993,0.0,0.0,0.0,0.0,0.0,4.2756404876709,6.77446889877319,0.0,0.0,2.52333450317383,0.0,5.33209180831909,1.80720400810242,0.0,1.43071353435516,4.33209180831909,2.0,0.0,0.761667251586914,3.33209204673767,4.8284273147583,0.361803412437439,0.0,0.0,2.33209204673767,0.111803397536278,0.0,2.91421365737915,0.0834003686904907,0.0,0.666666686534882,-0.0336307436227798,1.70710682868958,6.0,0.0,0.0,0.0,0,1.0,-0.00744553282856941,5.0,0.95710676908493,189.199462890625,-0.000603174441494048,5.33333349227905,0.0,3.0,166.870544433594,0.0,0.0,-2.04316365852719e-05,0.5,0.0,0.0,130.953964233398,3.96540641784668,0.25,20.2299995422363,90.0571594238281,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,7.0,0.0,62.6226692199707,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.183850407600403,0.400000005960464,0.144998252391815,0.0,58.0,140.020004272461,0.0277777779847383,0.148142129182816,0.0,0.54206246137619,0.0265365205705166,0.0,0.0,0.0,0.0,4.26471567153931,9.8620319366455,0.333333343267441,,2.29902458190918,4.0,8.74797058105469,0.0,0.0,1.55155122280121,11.4959411621094,0.0,0.0,0.870005071163177,8.49594116210938,5.98312759399414,0.462780326604843,1.0,,2.74797034263611,0.294961512088776,0.0,3.78769373893738,0.079175665974617,0.0,0.666666686534882,-0.0237016510218382,3.3650438785553,6.125,0.0530730411410332,6.0,0.0,0,,-0.00582321966066957,2.51999998092651,2.30453038215637,313.070739746094,-0.00221608229912817,1.79999995231628,0.0,0.0,332.325347900391,0.15921913087368,2.0,-0.0284998025745153,1.4267463684082,,0.0,391.3623046875,3.30192732810974,1.30473780632019,26.0200004577637,256.517669677734,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,6.0,0.0,104.007804870605,0.0,0.348461717367172,0.0,0.0,0.288675129413605,0.288675129413605,1.0,2.0,0.0,28.0,0.0680413842201233,0.5,0.0481125228106976,0.0,63.0,169.029998779297,0.0,0.0277686323970556,0.200000002980232,0.783368706703186,0.0,0.0,0.0,1.0,0.81649661064148,4.46238088607788,10.3234071731567,0.0,0.0,2.21007466316223,0.0,8.32836818695068,1.10520946979523,2.0,1.09522819519043,9.10283660888672,2.0,0.5,0.502274751663208,7.77074480056763,6.40577745437622,0.205161347985268,0.0,0.0,4.66418409347534,0.0866528823971748,0.0,3.80806040763855,0.375927805900574,0.0,1.0,-0.205221518874168,2.65564846992493,8.0,0.0186339002102613,1.0,1.0,1,1.0,-0.00877491198480129,5.14285707473755,1.74740028381348,224.373260498047,0.0888329669833183,5.0,0.0,0.0,211.702728271484,0.0481125228106976,0.0,-0.104447320103645,0.75670999288559,1.0,0.0,201.816757202148,1.31037068367004,0.492799282073975,46.5299987792969,161.382522583008,0.0,0.492799282073975,0.144337564706802,76.0,1.65096366405487,0.0 -InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,21.0,0.222222223877907,268.025238037109,0.222222223877907,4.97606754302979,,0.0,7.01965713500977,1.15470051765442,0.0,0.0,0.666666686534882,60.0,0.560362696647644,0.200000002980232,0.534441113471985,0.0,102.0,64.0599975585938,0.015625,0.540015280246735,0.0,0.467355996370316,0.0385495722293854,0.0,0.0,0.0,0.0,5.46717262268066,19.8702087402344,9.1254653930664,0.0,2.73358631134033,0.0,15.0751104354858,0.0,0.0,1.98358631134033,24.1502208709717,0.0,0.0,1.24375927448273,34.8477058410645,9.46410179138184,0.621879637241364,1.0,0.0,22.7725963592529,0.310939818620682,0.0,5.46410179138184,0.414049416780472,0.0,0.25,-0.00516444118693471,5.154700756073,10.0833330154419,0.108594909310341,6.0,0.0,0,0.0,-0.201399818062782,3.3950617313385,4.97606754302979,362.83056640625,-0.099931813776493,1.5625,0.0157478805631399,0.0,420.418487548828,0.308396577835083,6.0,-1.27584589790786e-05,2.87293410301208,0.0,0.0,583.166259765625,0.0,1.65868926048279,26.0200004577637,559.621826171875,0.0629915222525597,3.64273452758789,0.829344630241394,174.0,0.0,0.0370370373129845 -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-1,30.0,0.72409725189209,1564.65380859375,0.206136032938957,7.1724853515625,0.0,2.0,8.82788944244385,1.35082602500916,0.0,3.0,0.70412415266037,82.0,1.64073133468628,0.999000012874603,2.16964840888977,0.0,-359738400.0,850.059997558594,0.0125000001862645,2.17092943191528,0.75,,0.0267489869147539,0.0,0.577757060527802,1.0,0.0,9.73301696777344,23.7071685791016,2.67269611358643,0.0,5.47358846664429,0.0,18.6610164642334,4.24663543701172,3.0,4.09546566009521,27.570405960083,2.0,3.15771293640137,2.980877161026,34.3180313110352,13.0520420074463,1.98870313167572,0.0,0.0,36.7520942687988,1.04142224788666,1.0,7.98443508148193,0.486093074083328,0.0,999.0009765625,-0.320739209651947,6.93076658248901,18.0,0.453880071640015,1.0,3.0,1,1.0,0.322858929634094,7.55555534362793,5.66903686523438,1055.51342773438,-0.462005227804184,3.52617073059082,0.171187862753868,3.0,1219.2236328125,0.659630239009857,0.0,0.231220871210098,5.07322406768799,1.0,0.0510310381650925,1722.32165527344,2.40685200691223,2.9848895072937,85.0800018310547,1936.02697753906,0.247892439365387,3.80339860916138,1.8570864200592,17000000512.0,5.3810887336731,0.0481125228106976 -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%2C5H2,24.0,1.15802001953125,1218.66540527344,0.368390560150146,3.45888185501099,,0.0,5.30639123916626,1.3820880651474,,1.0,0.235702261328697,86.0,1.06082081794739,0.5,1.2750768661499,2.0,230.0,512.039978027344,0.0481125228106976,1.54211413860321,0.16666667163372,0.669970214366913,0.110091738402843,0.0,0.0,0.0,0.0,10.3334226608276,33.9744453430176,5.28649950027466,0.0,5.76428174972534,6.0,22.5676593780518,0.0,0.0,4.59571695327759,34.1353187561035,0.0,0.0,2.93417930603027,33.7994995117188,12.4138488769531,1.98592627048492,0.0,0.0,27.1353168487549,1.38129711151123,0.0,8.05855083465576,0.161042869091034,0.0,1.0,-0.0528305321931839,7.54687786102295,13.4320983886719,0.715536236763,10.0,0.0,0,2.0,0.00984272826462984,5.76000022888184,5.85482692718506,1132.21166992188,-0.00551478983834386,3.48444437980652,0.338123261928558,1.0,1292.93566894531,0.711188077926636,6.0,-0.060113862156868,4.34612703323364,0.0,0.0,1726.32922363281,6.12024211883545,3.84638571739197,40.4599990844727,1621.61083984375,0.0527046285569668,2.69551730155945,2.10235977172852,520.0,16.2881202697754,0.136082768440247 -InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,8.0,0.144337564706802,278.776824951172,0.0,0.433012694120407,0.0,2.0,0.492799282073975,0.288675129413605,0.0,6.0,0.0,36.0,0.144337564706802,0.5,0.153093114495277,0.0,105.0,639.010009765625,0.0,0.174230858683586,0.0,0.89370346069336,0.0,0.0,0.125,0.0,0.0,7.15088891983032,10.7744693756104,0.0,0.0,4.32544469833374,0.0,9.33209228515625,3.65134453773499,0.0,2.74578189849854,9.66418361663818,2.0,0.5,1.61833775043488,8.66418361663818,7.81999111175537,0.872890949249268,0.0,0.0,7.66418409347534,0.571114242076874,0.0,4.80806064605713,0.119859524071217,0.0,1.0,-0.0240960605442524,3.38962864875793,10.0,0.239276692271233,1.0,1.0,0,0.0,-0.0320906601846218,7.11111116409302,2.10095357894897,418.973693847656,-0.00358918169513345,7.0,0.125,6.0,403.010223388672,0.102062076330185,0.0,-0.000155325047671795,1.24950933456421,1.0,0.0,393.732330322266,6.12046384811401,0.901047587394714,17.0699996948242,339.317077636719,0.0,0.40824830532074,0.27629292011261,149.0,3.30192732810974,0.0 -InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,85.0,4.48212814331055,6469.96630859375,0.922935426235199,19.2524585723877,0.0,5.0,24.3240127563477,6.00155115127563,5.0,5.0,1.11297833919525,266.0,4.62308788299561,0.368421047925949,6.98407697677612,0.0,1539.0,8786.1396484375,0.216755107045174,7.70030403137207,3.47503423690796,0.830739080905914,0.337295293807983,0.0,1.04443967342377,10.0,5.69205045700073,29.2009086608887,60.4280853271484,10.5487842559814,0.0,17.0175914764404,0.0,59.1438407897949,10.0068845748901,2.0,14.4987983703613,91.0571899414062,5.0,9.04870414733887,9.67719078063965,99.3896560668945,37.0703392028809,7.09108352661133,1.0,0.0,117.581680297852,4.05721950531006,10.0,23.2954025268555,1.57714867591858,0.0,0.583333313465118,-0.595368981361389,23.3534145355225,42.7376289367676,2.88252711296082,10.0,2.0,0,6.0,-0.0931890979409218,17.6399993896484,17.3066139221191,3426.56909179688,-0.405393540859222,11.2753019332886,1.51149070262909,16.0,4018.89721679688,2.96679353713989,0.0,0.444290906190872,15.0360908508301,2.0,0.260422736406326,5601.2978515625,20.6013145446777,9.16255855560303,52.5999984741211,6115.05078125,0.368632912635803,10.4166202545166,7.75274085998535,9479.0,26.9369201660156,0.515291273593903 -InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,18.0,0.0,0.0,0.0,3.0,6.0,4.0,0.0,5.0,0.0,0.0,4.5,76.0,7.94174385070801,0.999000012874603,2.54448986053467,0.0,-2064771072.0,628.090026855469,0.0,0.0,9.99999971718069e-10,,0.0,0.0,4.76220293421648e-06,0.0,0.0,14.1977872848511,65.5999298095703,0.0,0.0,6.34889364242554,0.0,26.3746089935303,0.0,0.0,8.67601680755615,83.9794998168945,6.0,0.0,4.16231918334961,59.0127639770508,14.0,0.0,0.0,0.0,0.0,0.0,0.0,6.5,0.426843076944351,0.0,999.0009765625,-0.146236464381218,9.0,22.2040824890137,0.0,0.0,0.0,0,2.0,-0.164087653160095,6.25,4.5,1027.05688476562,0.096902571618557,9.67901229858398,0.0,0.0,1098.83435058594,4.78086137771606,0.0,0.0,0.0,0.0,0.952538251876831,1452.37145996094,0.0,0.0,40.4599990844727,865.379821777344,3.6535382270813,9.0,0.0,80000000000.0,0.0,0.0 -InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,23.0,1.28978502750397,951.216979980469,0.249296993017197,3.14892601966858,,0.0,4.09240627288818,1.12888205051422,,0.0,0.20412415266037,84.0,0.648405492305756,0.444444447755814,0.692980468273163,0.0,255.0,404.049987792969,0.0555555559694767,0.735280394554138,0.5,0.868154108524323,0.0666000992059708,0.0,0.0,0.0,0.5,9.424654006958,27.3961486816406,2.10257887840271,,5.21266746520996,8.0,21.8890380859375,0.0,0.0,3.71725249290466,31.0028667449951,0.0,0.0,2.35537528991699,30.4460468292236,12.2507123947144,1.44989538192749,0.0,0.0,24.8255977630615,0.97539508342743,0.0,8.16470336914062,0.209698066115379,0.0,0.800000011920929,-0.0465331822633743,7.3140082359314,13.4320983886719,0.408461213111877,12.0,0.0,0,,-0.0668845921754837,6.25,5.59568738937378,911.908203125,-0.0452144332230091,3.72889423370361,0.200819447636604,0.0,1031.66455078125,0.417766720056534,4.0,0.0533210411667824,4.39962244033813,,0.0,1341.6640625,8.5731258392334,3.56419587135315,43.3699989318848,1241.10119628906,0.0259728021919727,2.23192000389099,2.04442381858826,538.0,11.7915306091309,0.16666667163372 -InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,5.0,0.0,91.2363204956055,0.0,0.40824830532074,0.0,1.0,0.20412415266037,0.288675129413605,0.0,2.0,0.0,24.0,0.149071201682091,0.400000005960464,0.127240225672722,0.0,45.0,282.010009765625,0.0,0.0527046285569668,0.0,0.924959719181061,0.0,0.0,0.200000002980232,1.0,0.0,4.7232346534729,7.77446889877319,0.0,0.0,2.61513566970825,0.0,6.33209180831909,2.80396580696106,1.0,1.5917249917984,6.66418409347534,1.0,0.81649661064148,0.856517195701599,5.66418409347534,5.69867038726807,0.413617253303528,0.0,0.0,3.33209204673767,0.117851130664349,1.0,3.30806040763855,0.0797122344374657,0.0,0.666666686534882,-0.0302930995821953,2.30209517478943,7.0,0.0,1.0,0.0,1,1.0,-0.00931228045374155,4.16666650772095,1.47839784622192,262.653900146484,-0.000220820147660561,3.83999991416931,0.0,3.0,245.887252807617,0.105409257113934,0.0,-2.96745365631068e-05,0.696923434734344,0.0,0.0,231.756607055664,1.65096366405487,0.20412415266037,20.2299995422363,171.465881347656,0.0,0.492799282073975,0.0,50.0,2.38110160827637,0.0 -InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,17.0,0.181443691253662,548.621520996094,0.226804599165916,3.69016051292419,5.0,0.0,5.03910875320435,1.04875481128693,0.0,0.0,0.494387745857239,54.0,1.91557288169861,0.400000005960464,2.25116658210754,0.0,89.0,11.0600004196167,0.0139754246920347,2.70375323295593,0.0,0.540101170539856,0.0792332142591476,0.0,0.0,0.0,0.0,8.61668109893799,49.923755645752,6.08364343643188,0.0,4.28194713592529,0.0,21.0910568237305,0.0,2.0,3.48528957366943,36.8308143615723,0.0,0.0,2.99183368682861,68.5156402587891,8.59385776519775,1.46068716049194,0.0,1.0,50.1002349853516,0.712728679180145,0.0,5.03658103942871,0.240552440285683,0.0,0.666666686534882,-0.0794284120202065,4.76762008666992,9.09090900421143,0.30645540356636,3.0,0.0,0,0.0,-0.0548325553536415,3.1640625,4.19739627838135,876.019409179688,-0.0143004897981882,1.60000002384186,0.0718736127018929,0.0,995.768615722656,0.678756296634674,5.0,0.00198118202388287,2.53098058700562,0.0,0.0,1345.72985839844,0.0,1.52339267730713,12.8900003433228,1222.97680664062,0.304461508989334,2.88704609870911,0.753461480140686,140.0,0.0,0.0453609228134155 -InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,10.0,0.426776707172394,440.006530761719,0.0,0.0,0.0,1.0,0.0,0.0,0.0,11.0,0.0,46.0,0.0,0.5,0.0,0.0,216.0,1365.01000976562,0.0,0.0,0.0,0.846763730049133,0.0,0.0,0.0,0.0,0.0,9.35552501678467,13.3599882125854,0.0,0.0,6.11535501480103,0.0,12.1661853790283,2.24067330360413,0.0,3.97065567970276,11.1661853790283,2.0,0.0,2.55767750740051,10.1661853790283,9.7781744003296,1.63177442550659,1.0,0.0,9.16618537902832,1.02883875370026,0.0,6.41421365737915,0.0296331718564034,0.0,1.0,-0.0120891109108925,4.1819806098938,13.0,0.639110505580902,0.0,0.0,0,0.0,-0.00252518872730434,12.0,2.70710682868958,614.430541992188,-0.000196016044355929,12.0,0.389419376850128,10.0,587.484558105469,0.0,0.0,-6.19201682638959e-06,1.73743689060211,0.0,0.0,544.780700683594,17.1586456298828,1.10355341434479,26.0200004577637,494.304351806641,0.0,0.0,0.691941738128662,364.0,0.0,0.0 -InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,15.0,0.228962242603302,404.024444580078,0.205950379371643,2.48133158683777,,1.0,3.43489599227905,0.873773455619812,,0.0,0.284517794847488,52.0,0.968455731868744,0.5,0.841096341609955,0.0,97.0,179.039993286133,0.020833333954215,0.9914710521698,0.0,0.932828068733215,0.0650676786899567,0.0,0.0,0.0,0.333333343267441,7.27794933319092,27.9744453430176,3.30192732810974,0.0,3.62457323074341,2.0,15.8997507095337,0.577350258827209,0.0,2.75256586074829,24.1353168487549,0.0,1.20855021476746,1.94393134117126,32.6225395202637,8.43072128295898,0.993140041828156,0.0,0.0,19.7637214660645,0.633584558963776,0.0,5.14706563949585,0.27363920211792,0.0,1.0,-0.101181469857693,4.57158422470093,9.09090900421143,0.263694375753403,6.0,0.0,0,,-0.0620768368244171,3.59999990463257,3.71862435340881,626.899536132812,0.0183037575334311,1.9753086566925,0.0643035173416138,0.0,697.917297363281,0.450802117586136,4.0,-0.0308779813349247,2.52238631248474,,0.0,909.876647949219,0.333333343267441,1.8050400018692,29.4599990844727,799.546203613281,0.122357375919819,2.09372901916504,0.862070739269257,148.0,5.65685415267944,0.0555555559694767 -InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,10.0,0.278838753700256,251.399200439453,0.0,0.617851138114929,0.0,2.0,0.603553414344788,0.569035589694977,2.0,3.0,0.235702261328697,42.0,0.244929805397987,0.5,0.122160486876965,1.0,124.0,466.029998779297,0.0,0.100987620651722,0.0,0.921782612800598,0.0,0.0,0.595275402069092,0.0,0.63245552778244,7.05317211151123,13.3234071731567,1.0,0.0,3.58493375778198,0.0,11.6604595184326,2.27727842330933,2.0,2.11317276954651,13.434928894043,5.0,2.55426740646362,1.01341319084167,12.434928894043,8.69023418426514,0.460827320814133,0.0,0.0,7.99627590179443,0.21334744989872,0.0,5.180739402771,0.452416032552719,0.0,1.0,-0.276787459850311,4.07063627243042,11.0,0.0917870253324509,0.0,2.0,1,0.0,0.0146207818761468,6.69421482086182,2.65109062194824,392.719024658203,0.125734999775887,6.40000009536743,0.0519075803458691,0.0,383.820404052734,0.218443363904953,0.0,-0.169114828109741,1.22642290592194,1.0,0.0,401.39501953125,1.65096366405487,0.742211937904358,35.5299987792969,343.291046142578,0.0294627826660872,1.20710682868958,0.429716378450394,194.0,1.66881787776947,0.0 -InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,23.0,0.55156683921814,387.035797119141,1.70795953273773,9.18038749694824,0.0,3.0,12.0092830657959,1.93161869049072,0.0,2.0,1.57189702987671,72.0,5.27369070053101,0.25,8.7316255569458,0.0,87.0,652.02001953125,0.618691682815552,11.5798082351685,0.0,0.593759596347809,1.62499225139618,0.0,1.14471423625946,0.0,0.0,9.44112300872803,56.0325584411621,2.38110160827637,0.0,5.51050281524658,0.0,18.9847679138184,2.13982629776001,0.0,5.95148086547852,34.9695358276367,3.0,3.43414282798767,5.50599527359009,49.1483688354492,9.14626407623291,4.40672397613525,0.0,0.0,30.6069774627686,2.56693148612976,2.0,5.41051912307739,0.156807482242584,0.0,0.333333343267441,-0.028880937024951,5.93211507797241,8.59171581268311,1.38414108753204,1.0,1.0,0,0.0,-0.0642595514655113,2.07939505577087,5.80195760726929,1020.95574951172,0.0177376549690962,0.734693884849548,0.509052932262421,3.0,1272.05615234375,1.89839553833008,0.0,-0.00300090503878891,4.22515392303467,1.0,0.232725918292999,2093.296875,1.0,2.56346344947815,17.0699996948242,1635.01611328125,1.35089671611786,5.8305549621582,1.39059114456177,156.0,2.94168281555176,0.656556189060211 -InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,7.0,0.144337564706802,144.529846191406,0.0721687823534012,0.594861328601837,0.0,0.0,0.492799282073975,0.20412415266037,1.0,5.0,0.0,34.0,0.398121684789658,0.400000005960464,0.504103541374207,0.0,60.0,305.019989013672,0.0589255653321743,0.398121684789658,0.0,0.570269167423248,0.0416666679084301,0.0,0.0,0.0,0.0,6.48509359359741,52.0325584411621,0.0,0.0,4.22960424423218,0.0,14.3168592453003,0.0,0.0,2.79036498069763,15.6489515304565,2.0,0.0,2.16826391220093,20.8467426300049,5.81999111175537,1.43975079059601,0.0,0.0,14.3053512573242,0.96167778968811,1.0,3.9318516254425,0.201386258006096,0.0,0.666666686534882,-0.0879903137683868,2.91228413581848,6.125,0.399506777524948,0.0,0.0,0,0.0,-0.0628165900707245,3.11111116409302,2.30209517478943,427.403930664062,0.0685847923159599,1.79999995231628,0.163663417100906,4.0,438.240386962891,0.117851130664349,0.0,-0.0143641354516149,1.59538793563843,0.0,0.0,485.792266845703,5.08567523956299,1.10517168045044,9.22999954223633,362.769256591797,0.0,0.492799282073975,0.348461717367172,64.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.577350258827209,0.0,0.0,0.0,12.0,0.0,0.5,0.0,0.0,9.0,109.019996643066,0.0,0.0,0.0,0.944438815116882,0.0,0.0,0.5,0.0,0.0,3.02456378936768,4.71997594833374,0.0,1.0,1.15262603759766,0.0,3.69235849380493,0.0,0.0,0.963611364364624,3.33237051963806,0.0,0.0,0.0,0.0,3.5773503780365,0.0,1.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0596734099090099,0.0,1.0,-0.0337235257029533,1.73205077648163,4.0,0.0,0.0,0.0,0,0.0,0.0038868214469403,1.33333337306976,0.0,103.269302368164,0.0,,0.0,0.0,84.2656784057617,0.258198887109756,0.0,0.0,0.0,0.0,0.0,68.8070449829102,0.0,0.0,29.2600002288818,0.0,0.0,0.0,0.0,9.0,0.0,0.0 -InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,14.0,0.378354996442795,403.102691650391,0.0510310381650925,2.63822722434998,,1.0,2.54129409790039,1.19481432437897,,0.0,0.348461717367172,52.0,0.765472948551178,0.5,0.707322776317596,0.0,99.0,331.010009765625,0.0320750139653683,0.567142248153687,0.0,0.788513362407684,0.0160375069826841,0.0,0.333333343267441,0.0,0.0,6.41131544113159,11.7744693756104,0.0,,3.42296552658081,5.0,11.3320922851562,3.42215824127197,0.0,2.58257651329041,15.9962759017944,1.0,0.81649661064148,1.61695730686188,14.9962759017944,8.31999111175537,0.846021771430969,0.0,,9.66418361663818,0.483488887548447,0.0,5.16583204269409,0.0841167643666267,1.0,1.0,-0.0306191369891167,4.67706823348999,9.09090900421143,0.168031319975853,0.0,0.0,0,,-0.0113081112504005,3.59999990463257,3.62157440185547,574.026794433594,1.08727454062318e-05,2.21453285217285,0.0784944146871567,5.0,633.110595703125,0.487841844558716,1.0,-0.000138163653900847,2.17273831367493,,0.0559016987681389,819.947021484375,6.94562911987305,1.51341998577118,20.2299995422363,696.141662597656,0.0975683629512787,2.34226155281067,0.637136876583099,150.0,3.53277564048767,0.102062076330185 -InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,15.0,0.47052201628685,540.671936035156,0.0,0.813052535057068,0.0,2.0,0.977283895015717,0.577350258827209,2.0,8.0,0.0,62.0,0.16666667163372,0.461538463830948,0.159517794847488,0.0,288.0,1129.0400390625,0.0,0.146816805005074,0.200000002980232,0.760926187038422,0.0,0.0,0.0769230797886848,0.0,1.26491105556488,10.2898473739624,19.0978755950928,0.333333343267441,0.0,6.01516723632812,0.0,16.9925518035889,3.26492476463318,2.0,3.64804720878601,19.5414905548096,4.0,0.63245552778244,2.05512952804565,17.6567363739014,12.2257680892944,1.00914525985718,0.0,0.0,16.6567363739014,0.562889397144318,0.0,7.70190715789795,0.541708528995514,0.0,0.857142865657806,-0.319130003452301,5.77925729751587,16.0,0.343113034963608,0.0,2.0,0,0.0,0.159650325775146,11.484375,3.75321888923645,617.683654785156,-0.0796636641025543,11.324444770813,0.160336509346962,6.0,611.20849609375,0.117851130664349,0.0,-0.28446838259697,2.34330940246582,2.0,0.0,630.467590332031,6.99169063568115,1.63796746730804,52.5999984741211,587.832824707031,0.0,0.81649661064148,1.03950572013855,590.0,5.05460739135742,0.0 -InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,18.0,1.10703253746033,682.738464355469,0.19001992046833,1.79898548126221,,0.0,2.14255714416504,0.61237245798111,,0.0,0.0,72.0,0.375571042299271,0.5,0.420131891965866,1.0,240.0,466.019989013672,0.0598527938127518,0.419675916433334,0.0,0.855851531028748,0.0404723063111305,0.0,0.0,1.0,0.16666667163372,8.08999919891357,16.5489387512207,0.965489387512207,,4.66467666625977,9.0,16.9962768554688,0.0,1.0,3.10200142860413,21.6604595184326,0.0,0.0,1.99508988857269,19.9925518035889,10.5102252960205,1.23905575275421,0.0,,14.3283681869507,0.808323621749878,0.0,7.38134145736694,0.254161566495895,0.0,1.0,-0.10690625756979,6.0347375869751,11.484375,0.311632305383682,11.0,0.0,0,,-0.025341933593154,5.91499996185303,4.93508815765381,782.235107421875,0.018451664596796,3.5,0.165967792272568,0.0,869.837524414062,0.232307806611061,3.0,-5.7871326134773e-05,3.76968121528625,,0.0,1089.708984375,13.1246004104614,3.02161502838135,26.2999992370605,954.265075683594,0.0,1.30585181713104,1.68752896785736,408.0,11.2071380615234,0.185395404696465 -InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,8.0,0.283756941556931,282.629791259766,0.0,0.20412415266037,0.0,1.0,0.144337564706802,0.40824830532074,0.0,7.0,0.0,40.0,0.0456435456871986,0.444444447755814,0.0322748608887196,0.0,139.0,674.02001953125,0.0,0.0228217728435993,0.5,0.988197445869446,0.0,0.0,0.0,0.0,0.0,7.30520915985107,12.5489377975464,0.0,0.0,4.48839092254639,0.0,10.6641836166382,2.07099652290344,1.0,2.91150546073914,11.4386529922485,1.0,0.125,1.74419558048248,8.66418361663818,8.52709770202637,1.05655586719513,0.0,0.0,7.66418409347534,0.622097790241241,0.0,5.27005577087402,0.191857397556305,0.0,0.800000011920929,-0.0930832847952843,3.95028901100159,11.0,0.351501196622849,0.0,1.0,0,1.0,0.00166334968525916,8.10000038146973,2.13502788543701,436.058807373047,-0.00427390495315194,10.0,0.186048895120621,7.0,418.575042724609,0.0645497217774391,0.0,-0.000228688033530489,1.33291590213776,1.0,0.0,397.980804443359,9.33325862884521,0.817513883113861,37.2999992370605,334.842498779297,0.0,0.288675129413605,0.489681273698807,212.0,2.07099652290344,0.0 -InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,5.0,0.0,36.9691848754883,0.102062076330185,0.433012694120407,0.0,1.0,0.40824830532074,0.288675129413605,0.0,3.0,0.0,30.0,0.246399641036987,0.25,0.246399641036987,0.0,45.0,319.019989013672,0.0510310381650925,0.20412415266037,0.0,0.392229288816452,0.0510310381650925,0.0,0.0,0.0,0.0,4.69867038726807,7.71997594833374,0.0,0.0,2.83493375778198,0.0,7.66474103927612,1.04004192352295,0.0,2.05929589271545,8.83092594146729,4.0,1.0,1.24509978294373,5.52617311477661,5.11288404464722,0.797693967819214,0.0,0.0,1.0,0.48041707277298,1.0,3.3938467502594,0.136016860604286,0.0,0.333333343267441,-0.0657647103071213,2.74318218231201,5.14285707473755,0.102062076330185,0.0,0.0,0,0.0,-0.0698919892311096,2.34375,1.89384686946869,311.625305175781,0.0654624551534653,1.5,0.0,1.0,321.555725097656,0.20412415266037,0.0,0.00218581408262253,1.30671286582947,0.0,0.0,356.160491943359,1.65096366405487,0.901047587394714,24.0599994659424,213.625366210938,0.0,0.40824830532074,0.20412415266037,42.0,1.65096366405487,0.102062076330185 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,0.117851130664349,137.953765869141,0.142258897423744,0.937443673610687,,1.0,1.06903564929962,0.492799282073975,,0.0,0.0,40.0,0.232675105333328,0.5,0.208409935235977,0.0,77.0,217.020004272461,0.0277777779847383,0.169471442699432,0.0,0.817613482475281,0.0237628296017647,0.0,0.0,0.0,0.200000002980232,5.16486310958862,10.5489377975464,0.333333343267441,,2.65734648704529,4.0,9.99627590179443,1.15470051765442,0.0,1.69802534580231,12.3283681869507,0.0,0.63245552778244,1.0724231004715,10.3283681869507,6.69023466110229,0.58222097158432,,,4.66418409347534,0.347453951835632,0.0,4.3256983757019,0.205934926867485,0.0,1.0,-0.100861392915249,3.53414583206177,7.11111116409302,0.117238402366638,6.0,0.0,0,,0.0023791769053787,3.23966932296753,2.7127788066864,366.640869140625,-0.00613918621093035,2.0,0.0226804614067078,0.0,391.148651123047,0.142576977610588,2.0,-0.0500536113977432,1.73736357688904,,0.0,466.898284912109,3.30192732810974,1.37377345561981,29.4599990844727,352.550903320312,0.0,0.901047587394714,0.686886727809906,90.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,20.0,1.08278274536133,989.300842285156,0.117851130664349,2.54259777069092,,0.0,3.22885179519653,0.469416111707687,,0.0,0.136082768440247,72.0,0.508158028125763,0.5,0.688711643218994,0.0,194.0,519.02001953125,0.0641500279307365,0.725045442581177,0.0,0.76191908121109,0.0286887660622597,0.0,0.0,1.0,0.0,8.20631504058838,16.1344566345215,0.5,,4.76248216629028,10.0,16.8306484222412,0.0,0.0,3.14650988578796,21.2182064056396,0.0,0.0,2.17413783073425,21.3289241790771,10.5102252960205,1.44797933101654,0.0,0.0,19.660737991333,0.912133514881134,0.0,7.41501474380493,0.194485813379288,0.0,1.0,-0.144476518034935,5.86828327178955,11.484375,0.354088693857193,12.0,0.0,0,,0.0687392055988312,5.91499996185303,4.98206186294556,891.723876953125,-0.00953247118741274,2.98224854469299,0.199995040893555,0.0,1008.93151855469,0.213620916008949,2.0,-0.0109715899452567,4.17620515823364,,0.0,1294.48803710938,16.6514511108398,3.17931270599365,20.3099994659424,1241.92736816406,0.0430331490933895,1.42053985595703,1.574538230896,364.0,9.06131935119629,0.20412415266037 -InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,8.0,0.246399641036987,168.480224609375,0.0721687823534012,0.654647946357727,0.0,0.0,0.637136876583099,0.20412415266037,1.0,6.0,0.0,38.0,0.335410207509995,0.5,0.378457903862,0.0,81.0,412.029998779297,0.0456435456871986,0.264359831809998,0.0,0.868025302886963,0.0322748608887196,0.0,0.0,0.0,0.16666667163372,5.54531621932983,10.9089260101318,0.0,1.0,3.34226131439209,0.0,10.4948320388794,0.0,0.0,2.17761993408203,11.4948320388794,6.0,0.0,1.51993262767792,9.10693168640137,6.52709770202637,0.966191947460175,0.0,0.0,5.99627590179443,0.556435465812683,0.0,4.43185186386108,0.366603791713715,0.0,1.0,-0.185292974114418,3.29271101951599,7.11111116409302,0.169924274086952,0.0,0.0,0,1.0,-0.176175087690353,3.92000007629395,2.42166829109192,370.242767333984,0.261632174253464,2.38016533851624,0.0745110586285591,0.0,389.223419189453,0.15811388194561,0.0,-0.0204705260694027,1.88406312465668,0.0,0.0,438.845947265625,6.67872285842896,1.30929589271545,32.7000007629395,332.861877441406,0.0,0.433012694120407,0.492799282073975,94.0,0.0,0.102062076330185 -InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,2.0,0.0,23.8931541442871,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,205.009994506836,0.0,0.0,0.0,0.97301059961319,0.0,0.0,0.25,0.0,0.0,3.91421365737915,5.35998821258545,0.0,0.0,2.12132024765015,0.0,4.33237028121948,2.30940103530884,0.0,0.95710676908493,3.33237051963806,4.0,0.0,0.5,2.0,4.12132024765015,0.25,0.0,0.0,1.0,0.0,0.0,2.41421365737915,0.0641189962625504,0.0,1.0,-0.035101056098938,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.000969520420767367,4.0,0.70710676908493,153.893508911133,0.00359972799196839,4.0,0.0,0.0,128.948272705078,0.0,0.0,0.000411349086789414,0.353553384542465,0.0,0.0,93.8138122558594,0.5,0.0,12.0299997329712,57.7439041137695,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,2.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.207019671797752,0.333333343267441,0.0,0.0,19.0,101.019996643066,0.0,0.0,0.0,0.808569371700287,0.0,0.0,0.0,0.0,0.0,3.8655641078949,13.4872226715088,0.0,0.0,2.04558110237122,0.0,6.28382921218872,0.5,0.0,1.31193137168884,6.61592149734497,2.0,1.0,0.66992974281311,6.88372325897217,4.28445720672607,0.0,0.0,0.0,0.0,0.0,1.0,2.27005553245544,0.133770808577538,0.0,0.5,-0.0292726382613182,1.80209517478943,5.0,0.0,0.0,0.0,0,1.0,-0.066565178334713,2.25,0.81649661064148,160.477310180664,0.0289524141699076,4.0,0.0,1.0,141.305999755859,0.182574182748795,0.0,0.0,0.0,0.0,0.0,121.043785095215,0.0,0.0,20.2299995422363,48.7888107299805,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,15.0,0.737459361553192,567.505798339844,0.107038088142872,1.59906888008118,,2.0,1.68517112731934,0.70412415266037,,0.0,0.16666667163372,58.0,0.660003066062927,0.444444447755814,0.572937726974487,1.0,173.0,520.02001953125,0.0277777779847383,0.492405652999878,0.0,0.66597706079483,0.0284601077437401,0.0,0.5,3.0,0.0,7.89691400527954,14.1344566345215,0.333333343267441,,4.13044548034668,4.0,13.8306474685669,2.99836802482605,1.0,2.9811589717865,16.6644630432129,0.0,1.26491105556488,1.77672851085663,15.6644620895386,9.6817979812622,1.03397011756897,0.0,,11.4982776641846,0.622426211833954,0.0,6.23638200759888,0.2192153185606,0.0,0.800000011920929,-0.110812060534954,5.16705083847046,11.0769233703613,0.344237178564072,7.0,0.0,0,,-0.00191934884060174,5.671875,3.80014634132385,708.262084960938,0.00298407627269626,3.70370364189148,0.163856789469719,0.0,767.863159179688,0.394367456436157,2.0,0.00192814017646015,2.6363730430603,,0.0,945.39111328125,8.56995296478271,1.98319828510284,20.3099994659424,846.998413085938,0.0745356008410454,1.47345280647278,1.29445862770081,280.0,7.17834424972534,0.0833333358168602 -InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,7.0,0.239276692271233,242.073608398438,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,586.010009765625,0.0,0.0,0.0,0.999926269054413,0.0,0.0,0.0,0.0,0.0,6.8969612121582,10.3599882125854,0.0,0.0,4.28426694869995,0.0,9.16618537902832,2.12520051002502,0.0,2.67588090896606,8.16618537902832,1.0,0.0,1.64213347434998,7.16618537902832,7.65685415267944,0.984387040138245,0.0,0.0,6.16618537902832,0.571066737174988,0.0,4.91421365737915,0.09846381098032,0.0,0.800000011920929,-0.0162158533930779,3.12132024765015,10.0,0.315416812896729,0.0,0.0,0,0.0,-0.0282709784805775,9.0,1.95710682868958,402.924194335938,-0.00442190608009696,9.14285755157471,0.160533368587494,7.0,380.191986083984,0.0,0.0,-0.00031278096139431,1.20710682868958,0.0,0.0,341.943817138672,11.2405834197998,0.728553414344788,23.7900009155273,293.960388183594,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,8.0,0.0833333358168602,93.9672698974609,0.16666667163372,1.04044008255005,2.0,0.0,1.13807117938995,0.471404522657394,0.0,4.0,0.16666667163372,36.0,1.36202049255371,0.25,1.23035514354706,0.0,54.0,268.019989013672,0.0833333358168602,1.36202049255371,0.0,0.372711688280106,0.188982233405113,0.0,0.0,0.0,0.0,6.25091457366943,23.4255065917969,1.0,0.0,3.9591372013092,0.0,11.9034748077393,0.0,0.0,3.4376106262207,17.8069496154785,0.0,0.0,2.77599596977234,23.519702911377,5.98312759399414,1.60095417499542,0.0,0.0,5.90347480773926,1.09458804130554,2.0,3.80453038215637,0.0880997404456139,0.0,0.333333343267441,-0.0181152038276196,3.23902487754822,6.125,0.377964466810226,0.0,0.0,0,0.0,-0.0434028655290604,2.51999998092651,2.54033637046814,498.044982910156,0.0181152038276196,1.48760330677032,0.107142858207226,6.0,534.559753417969,0.534522473812103,0.0,-0.000647004751954228,1.50166130065918,0.0,0.0,633.143127441406,3.96540641784668,1.02437734603882,0.0,441.573120117188,0.214285716414452,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,0.532657027244568,331.091003417969,0.142258897423744,1.38447082042694,,1.0,1.6854807138443,0.901047587394714,,0.0,0.0,50.0,0.259400397539139,0.428571432828903,0.290459334850311,0.0,115.0,290.029998779297,0.0277777779847383,0.271665543317795,0.142857149243355,0.879456639289856,0.0248451996594667,,0.0,0.0,0.0,6.15104198455811,12.9089260101318,0.965489387512207,,3.21579432487488,4.0,11.9965543746948,0.894427180290222,1.0,2.17541480064392,16.0482978820801,1.0,1.14471423625946,1.14061212539673,12.3286466598511,8.26758480072021,0.71400249004364,,,9.16246128082275,0.431203037500381,0.0,5.18154048919678,0.186470657587051,0.0,0.75,-0.090660572052002,4.75544691085815,9.09090900421143,0.141808107495308,6.0,1.0,0,,0.0124858040362597,4.13265323638916,2.94016623497009,492.451721191406,-0.00854060240089893,3.26530623435974,0.0676819086074829,0.0,529.390014648438,0.249071195721626,2.0,-0.0379810817539692,2.23148417472839,,0.0,645.596069335938,3.30192732810974,1.74555850028992,52.8199996948242,511.763366699219,0.0,1.05047678947449,0.788991153240204,166.0,6.29469060897827,0.0833333358168602 -InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,4.0,0.0,125.920036315918,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,214.020004272461,0.0,0.0,0.0,0.929753839969635,0.0,0.0,0.0,0.0,0.0,5.80332088470459,22.4255065917969,0.0,0.0,3.60356736183167,0.0,9.90347480773926,0.0,0.0,2.19455361366272,8.90347480773926,2.0,0.0,1.30178368091583,7.90347480773926,5.5355339050293,0.743723392486572,0.0,0.0,6.90347480773926,0.400891870260239,0.0,3.41421365737915,0.0881138369441032,0.0,1.0,-0.0356913544237614,2.06066012382507,7.0,0.227284327149391,0.0,0.0,0,0.0,-0.00647038081660867,6.0,1.20710682868958,314.575714111328,0.00551068084314466,6.0,0.0,3.0,283.869598388672,0.0,0.0,0.00952977873384953,0.676776707172394,0.0,0.0,233.209945678711,5.67623996734619,0.353553384542465,0.0,179.773147583008,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,4.0,0.0,31.3406753540039,0.0,0.288675129413605,2.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,20.0,0.492027997970581,0.5,0.214285716414452,0.0,29.0,91.0199966430664,0.0,0.0,0.0,0.556036233901978,0.0,0.0,0.0,1.0,0.0,4.83670091629028,21.4255065917969,0.0,0.0,2.60626721382141,0.0,8.90347480773926,1.15470051765442,1.0,1.77518904209137,10.8552122116089,1.0,0.5,1.22607982158661,15.6162281036377,4.99156379699707,0.188982233405113,0.0,0.0,2.95173740386963,0.0,1.0,2.80806040763855,0.0995632782578468,0.0,1.0,-0.0247477497905493,1.92166829109192,6.0,0.0,1.0,0.0,1,0.0,-0.0502453856170177,3.20000004768372,1.39384686946869,292.715423583984,0.0247305855154991,3.0,0.0,1.0,272.423522949219,0.267261236906052,0.0,0.000480911694467068,0.288675129413605,0.0,0.0,248.507400512695,0.5,0.0,0.0,153.106109619141,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,7.0,0.0,74.6244888305664,0.16666667163372,0.760079681873322,1.0,0.0,1.13807117938995,0.577350258827209,0.0,0.0,0.0,36.0,0.260291039943695,0.400000005960464,0.198185533285141,0.0,58.0,88.0299987792969,0.0215165745466948,0.217172205448151,0.0,0.578344643115997,0.0340200066566467,0.0,0.0,0.0,0.0,4.76037120819092,16.8472099304199,0.333333343267441,0.0,2.47171783447266,3.0,10.6161994934082,0.0,2.0,1.77105140686035,15.1214036941528,0.0,0.0,0.935352742671967,12.2243795394897,5.98312759399414,0.479801148176193,0.0,1.0,4.28382921218872,0.326788514852524,0.0,3.78769373893738,0.166302517056465,0.0,0.666666686534882,-0.094686470925808,3.3650438785553,6.125,0.0680400133132935,3.0,0.0,0,1.0,0.0145000005140901,2.51999998092651,2.30453038215637,349.575714111328,0.020989254117012,1.79999995231628,0.0,0.0,370.606842041016,0.246717259287834,2.0,-0.0455334596335888,1.4267463684082,0.0,0.0,434.606781005859,1.65096366405487,1.30473780632019,33.1199989318848,286.771148681641,0.0,0.81649661064148,0.333333343267441,62.0,4.24264049530029,0.0833333358168602 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,2.0,0.0,15.4492664337158,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,80.0100021362305,0.0,0.0,0.0,0.726515173912048,0.0,0.0,0.0,0.0,0.0,2.93877744674683,5.77446889877319,0.0,0.0,1.45845627784729,0.0,4.33209180831909,1.65096366405487,0.0,0.677730917930603,3.33209204673767,1.0,0.0,0.256140977144241,2.33209204673767,4.12132024765015,0.0645497217774391,0.0,0.0,1.33209192752838,0.0,0.0,2.41421365737915,0.10556672513485,1.0,1.0,-0.028407771140337,1.35355341434479,5.0,0.0,0.0,0.0,0,1.0,-0.0412524342536926,4.0,0.70710676908493,116.942230224609,0.0137354787439108,4.0,0.0,1.0,99.5531692504883,0.0,0.0,0.00314136478118598,0.353553384542465,0.0,0.0,71.633186340332,2.38110160827637,0.0,20.2299995422363,40.5281410217285,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,7.0,0.0,116.230491638184,0.16666667163372,1.09341299533844,1.0,1.0,1.02022004127502,0.577350258827209,0.0,0.0,0.0,36.0,0.296793252229691,0.25,0.397264182567596,0.0,54.0,140.020004272461,0.0215165745466948,0.310429453849792,0.0,0.538381934165955,0.0459140762686729,0.0,0.0,0.0,0.0,5.31315803527832,16.0727424621582,0.5,0.0,2.75817728042603,3.0,10.2841081619263,1.04004192352295,1.0,1.98894071578979,14.8925657272339,1.0,1.15470051765442,1.06484615802765,11.0696601867676,5.98312759399414,0.715831577777863,0.0,1.0,6.90347480773926,0.311291962862015,0.0,3.78769373893738,0.102226622402668,0.0,0.333333343267441,-0.0610577873885632,3.37694931030273,6.125,0.146382629871368,4.0,0.0,0,0.0,0.00928178243339062,2.51999998092651,2.19858479499817,392.147521972656,0.0059094768948853,1.79999995231628,0.0,0.0,414.675811767578,0.275484442710876,2.0,-0.00524678314104676,1.73736357688904,0.0,0.0,489.950592041016,2.38110160827637,0.971404492855072,12.8900003433228,333.8896484375,0.0,0.741581618785858,0.451184451580048,61.0,3.30192732810974,0.0833333358168602 -InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,19.0,0.70412415266037,286.402221679688,0.235702261328697,1.5,,0.0,1.88561809062958,0.333333343267441,,1.0,0.0833333358168602,76.0,0.330676555633545,0.444444447755814,0.424865543842316,1.0,217.0,415.059997558594,0.0492943525314331,0.426442444324493,0.5,0.925317823886871,0.0533053055405617,0.0,0.0,0.0,0.0,5.48866558074951,23.7566547393799,2.18224716186523,0.0,3.26449775695801,4.0,21.1112442016602,0.0,0.0,2.1961030960083,30.3600959777832,1.0,0.0,1.5122252702713,22.9952640533447,6.81155490875244,1.01607012748718,0.0,0.0,20.3326797485352,0.664100229740143,1.0,4.96632671356201,0.160057216882706,0.0,0.800000011920929,-0.0828894302248955,4.08907318115234,11.484375,0.257945388555527,5.0,1.0,0,0.0,0.0397389568388462,4.88842964172363,3.46632647514343,541.212829589844,-0.0335560068488121,2.76543211936951,0.127864375710487,1.0,610.684143066406,0.147883057594299,2.0,0.0131756281480193,2.85758924484253,0.0,0.0,783.913391113281,4.25141477584839,2.31649661064148,12.8900003433228,640.08740234375,0.0215165745466948,0.942809045314789,1.14011943340302,387.0,9.28654956817627,0.16666667163372 -InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,13.0,0.25,406.163848876953,0.125,2.45670580863953,,3.0,2.49030327796936,1.7990380525589,,0.0,0.433012694120407,54.0,1.29831671714783,0.5,1.22111892700195,1.0,99.0,515.010009765625,0.0277777779847383,0.997958481311798,0.0,0.747404158115387,0.0263114888221025,0.0,1.5,0.0,0.0,7.25661468505859,11.7744693756104,0.333333343267441,,3.79497408866882,4.0,11.3320922851562,3.46410155296326,0.0,3.79687404632568,16.6641845703125,3.0,1.89736664295197,1.73333013057709,13.6641836166382,8.48312759399414,0.961430132389069,0.0,,8.33209228515625,0.545080125331879,0.0,4.99901866912842,0.0558812282979488,0.0,1.0,-0.0179858915507793,5.32282114028931,9.09090900421143,0.308763951063156,5.0,0.0,0,,-0.0117854103446007,3.1640625,3.24060010910034,621.145935058594,-0.00129163509700447,2.5,0.0833333358168602,0.0,685.753173828125,1.40786898136139,2.0,0.00752828130498528,2.12610507011414,,0.25,913.033325195312,3.30192732810974,1.52022004127502,20.2299995422363,717.285095214844,0.25,2.27012991905212,1.10355341434479,152.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,6.0,0.20412415266037,141.299301147461,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,2.0,3.0,0.0,32.0,0.0589255653321743,0.428571432828903,0.0416666679084301,0.0,87.0,328.029998779297,0.0,0.0170103460550308,0.0,0.500768780708313,0.0,0.0,0.142857149243355,0.0,0.63245552778244,5.84606504440308,11.3234071731567,0.0,0.0,2.98138046264648,0.0,9.66045951843262,1.94416129589081,1.0,1.5369668006897,10.434928894043,5.0,0.81649661064148,0.737120270729065,7.10656118392944,7.11288404464722,0.38865852355957,0.0,0.0,5.99627590179443,0.147065356373787,0.0,4.27005577087402,0.454492509365082,0.0,0.75,-0.253198981285095,3.24318218231201,9.0,0.0709536969661713,0.0,1.0,0,0.0,-0.0359141528606415,6.125,1.63502776622772,255.379318237305,0.155779883265495,8.0,0.041490912437439,0.0,238.723480224609,0.0833333358168602,0.0,-0.159043148159981,0.979362547397614,1.0,0.0,226.814590454102,1.65096366405487,0.567513883113861,35.5299987792969,177.748413085938,0.0,0.288675129413605,0.306186228990555,114.0,0.965489387512207,0.0 -InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,12.0,0.240562617778778,292.952880859375,0.131445854902267,2.17455840110779,,0.0,2.13370633125305,0.705118358135223,,0.0,0.232307806611061,46.0,0.391476660966873,0.400000005960464,0.412392318248749,1.0,76.0,234.029998779297,0.0277777779847383,0.323749840259552,0.0,0.605573415756226,0.0299263969063759,0.0,0.0,0.0,0.0,5.33396482467651,11.4944448471069,2.38110160827637,,2.83963227272034,4.0,10.6644620895386,0.0,1.0,1.93585729598999,14.3841133117676,0.0,0.0,1.21591067314148,13.4951105117798,7.56047773361206,0.712661445140839,1.0,,10.0761938095093,0.363393574953079,0.0,4.71521425247192,0.115811832249165,0.0,0.666666686534882,-0.0546653680503368,4.16961240768433,8.10000038146973,0.108950696885586,5.0,1.0,0,,0.0152388690039515,3.40828394889832,3.03412985801697,490.016387939453,-0.0430179908871651,1.99111115932465,0.034330241382122,0.0,536.364807128906,0.2114038169384,2.0,0.0248599257320166,2.33534574508667,,0.0,671.675048828125,3.96540641784668,1.34171581268311,70.0999984741211,563.707275390625,0.0401936918497086,1.49826681613922,0.565641164779663,114.0,5.55315780639648,0.0833333358168602 -InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,18.0,0.667030155658722,650.064086914062,0.0721687823534012,3.12052822113037,,2.0,3.08974194526672,1.13090085983276,,3.0,0.0,68.0,0.62212473154068,0.5,0.967409491539001,1.0,185.0,814.039978027344,0.0320750139653683,0.849719226360321,0.0,0.58455365896225,0.0226804614067078,0.0,0.16666667163372,0.0,1.0,9.40397262573242,22.9738216400146,0.0,,5.55237483978271,5.0,24.5487785339355,3.33267259597778,0.0,3.60454678535461,27.720386505127,5.0,0.400000005960464,2.38531851768494,26.6400032043457,11.1484184265137,1.75509476661682,0.0,,24.4785995483398,0.963147819042206,0.0,7.19961881637573,0.412769913673401,0.0,1.0,-0.308421969413757,6.01882028579712,13.0666666030884,0.515406727790833,5.0,0.0,0,,0.188202619552612,6.55401659011841,4.21332597732544,601.544189453125,-0.0927392691373825,4.57142877578735,0.23909005522728,0.0,648.765014648438,0.400807023048401,1.0,-0.0025418484583497,3.62441825866699,,0.0322910100221634,797.454528808594,9.24752616882324,2.19643259048462,45.3400001525879,741.289367675781,0.0,1.73858118057251,1.21266067028046,384.0,4.14645862579346,0.102062076330185 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,4.0,0.0,115.01490020752,0.0,0.942809045314789,0.0,4.0,0.235702261328697,0.81649661064148,1.0,0.0,0.0,26.0,0.272165536880493,0.5,0.544331073760986,0.0,38.0,358.010009765625,0.0,0.136082768440247,0.0,0.952688872814178,0.0,0.0,1.88988161087036,0.0,0.0,5.56294870376587,7.77446889877319,0.5,0.0,2.78080558776855,0.0,6.66418409347534,0.0,0.0,2.23359227180481,8.32836818695068,4.0,4.61880207061768,0.544331073760986,4.0,5.86180734634399,0.544331073760986,0.0,0.0,4.0,0.0,2.0,3.12589764595032,0.159664884209633,0.0,1.0,-0.0676874592900276,3.02339601516724,7.0,0.0,0.0,0.0,0,0.0,-0.0312090422958136,3.06122446060181,0.942809045314789,250.831970214844,0.0148746417835355,6.0,0.0,2.0,235.709167480469,0.471404522657394,0.0,0.00418941816315055,0.942809045314789,0.0,0.0,243.230606079102,0.0,0.0,9.22999954223633,147.032897949219,0.0,0.471404522657394,0.0,48.0,0.0,0.0 -InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,9.0,0.319035589694977,213.443450927734,0.0721687823534012,1.04188847541809,0.0,0.0,1.09341299533844,0.61237245798111,0.0,1.0,0.0,44.0,0.318447262048721,0.999000012874603,0.342844903469086,0.0,-1474836480.0,251.039993286133,0.0523782782256603,0.257659107446671,0.5,,0.0370370373129845,0.0,0.0,0.0,0.0,6.54334783554077,20.6216793060303,0.0,0.0,3.41117024421692,5.0,11.1627397537231,0.0,1.0,2.49352622032166,13.9372091293335,3.0,0.0,1.6868462562561,10.2731170654297,7.39734125137329,1.06851434707642,0.0,1.0,8.32836818695068,0.632248282432556,0.0,4.7876935005188,0.380399882793427,0.0,999.0009765625,-0.199464559555054,4.13358497619629,11.0,0.18358501791954,0.0,1.0,0,0.0,-0.108492955565453,5.625,2.5294828414917,384.123138427734,0.192170277237892,4.44444465637207,0.0632261782884598,3.0,403.256988525391,0.19245009124279,0.0,-0.0569314360618591,2.08950853347778,1.0,0.0,471.110229492188,7.73231601715088,1.45456779003143,40.1300010681152,354.544067382812,0.0,0.642228543758392,0.595522046089172,10000000000.0,2.00414514541626,0.102062076330185 -InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,2.0,0.0,26.7819194793701,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,80.0199966430664,0.0,0.0,0.0,0.60742324590683,0.0,0.0,0.0,0.0,0.0,4.38910722732544,20.4255065917969,0.0,0.0,2.60356736183167,0.0,7.90347480773926,0.0,0.0,1.48744678497314,6.90347480773926,2.0,0.0,0.801783740520477,5.90347480773926,4.12132024765015,0.454568654298782,0.0,0.0,8.71275329589844,0.0,0.0,2.41421365737915,0.0903814658522606,0.0,1.0,-0.0295781865715981,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,0.00195493409410119,4.0,0.70710676908493,200.150161743164,-0.0432625934481621,4.0,0.0,1.0,170.222457885742,0.0,0.0,0.0256951116025448,0.353553384542465,0.0,0.0,121.519538879395,2.38110160827637,0.0,0.0,71.864372253418,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,12.0,0.240562617778778,197.748870849609,0.131445854902267,2.17455840110779,,0.0,2.13370633125305,0.705118358135223,,0.0,0.232307806611061,46.0,0.299661338329315,0.400000005960464,0.301945507526398,0.0,76.0,135.039993286133,0.0277777779847383,0.235652387142181,0.94494080543518,0.565419733524323,0.0248451996594667,0.0,0.0,0.0,0.0,5.02032470703125,12.6833953857422,1.0,,2.6397123336792,4.0,11.6052093505859,0.0,0.0,1.74582409858704,15.4352073669434,0.0,0.0,1.07842814922333,14.8783884048462,7.56047773361206,0.618550598621368,0.0,,11.3755836486816,0.324955672025681,0.0,4.71521425247192,0.124826036393642,0.0,0.666666686534882,0.00100652617402375,4.16961240768433,8.10000038146973,0.0875446274876595,6.0,0.0,0,,-0.0434985980391502,3.40828394889832,3.03412985801697,369.583862304688,-0.0589735992252827,1.99111115932465,0.0258415769785643,0.0,406.441741943359,0.166367247700691,2.0,0.0396401844918728,2.33534574508667,,0.0,503.678497314453,3.96540641784668,1.34171581268311,54.3699989318848,411.869232177734,0.0274249538779259,1.49826681613922,0.565641164779663,114.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,5.0,0.0,139.993743896484,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,4.0,0.0,28.0,0.102062076330185,0.5,0.0721687823534012,0.0,65.0,385.010009765625,0.0,0.0510310381650925,0.0,0.87398511171341,0.0,0.0,0.16666667163372,0.0,0.0,5.73667526245117,8.77446937561035,0.0,0.0,3.26478433609009,0.0,7.33209180831909,2.95573782920837,0.0,2.15912199020386,7.66418409347534,2.0,0.894427180290222,1.13239216804504,5.33209180831909,6.40577745437622,0.623945474624634,0.0,0.0,4.33209180831909,0.301031023263931,0.0,3.77005553245544,0.121041655540466,0.0,1.0,-0.0234891343861818,2.88962864875793,8.0,0.176031038165092,1.0,1.0,0,0.0,-0.0351925380527973,5.14285707473755,1.38502776622772,297.102661132812,-0.00172985868994147,7.19999980926514,0.0,4.0,277.687622070312,0.144337564706802,0.0,-0.00010606279829517,0.80258584022522,1.0,0.0,260.008972167969,3.96540641784668,0.433012694120407,17.0699996948242,190.214294433594,0.0,0.288675129413605,0.288675129413605,79.0,1.80720400810242,0.0 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,8.0,0.0833333358168602,88.9577713012695,0.16666667163372,1.04044008255005,,0.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.749118208885193,0.25,0.541612565517426,0.0,54.0,88.0199966430664,0.0277777779847383,0.499412149190903,0.0,0.433594137430191,0.0629940778017044,0.0,0.0,0.0,0.0,5.57718801498413,23.4255065917969,1.0,0.0,2.96124362945557,4.0,11.9034748077393,0.0,0.0,2.22850894927979,17.8069496154785,0.0,0.0,1.5802811384201,23.519702911377,5.98312759399414,0.710761308670044,0.0,0.0,5.90347480773926,0.401763767004013,0.0,3.80453038215637,0.0556336343288422,0.0,0.333333343267441,-0.0115326186642051,3.23902487754822,6.125,0.125988155603409,6.0,0.0,0,,-0.0274435672909021,2.51999998092651,2.54033637046814,465.98779296875,0.0115326186642051,1.48760330677032,0.0357142873108387,0.0,499.026611328125,0.327326834201813,2.0,-0.000373249233234674,1.50166130065918,,0.0,592.494567871094,3.96540641784668,1.02437734603882,0.0,415.419647216797,0.107142858207226,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,2.0,0.0,18.4910640716553,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,176.009994506836,0.0,0.0,0.0,0.888073801994324,0.0,0.0,0.0,0.0,0.0,3.5685338973999,5.77446889877319,0.0,0.0,2.02333450317383,0.0,4.33209180831909,1.65096366405487,0.0,1.07716023921967,3.33209204673767,2.0,0.0,0.511667251586914,2.33209204673767,4.12132024765015,0.15811388194561,0.0,0.0,1.33209192752838,0.0,0.0,2.41421365737915,0.0834003686904907,0.0,1.0,-0.0336307398974895,1.35355341434479,5.0,0.0,0.0,0.0,0,1.0,-0.00744548672810197,4.0,0.70710676908493,136.439117431641,-0.000602977932430804,4.0,0.0,2.0,115.504119873047,0.0,0.0,-2.09808786166832e-05,0.353553384542465,0.0,0.0,82.9552688598633,2.38110160827637,0.0,20.2299995422363,48.0306434631348,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,12.0,0.144337564706802,210.604507446289,0.184195280075073,1.94750583171844,,0.0,2.06838130950928,0.6910440325737,,0.0,0.117851130664349,46.0,0.354624956846237,0.5,0.33730536699295,1.0,84.0,166.029998779297,0.0240562614053488,0.301672488451004,0.655185341835022,0.775250852108002,0.0354054644703865,0.0,0.0,1.0,0.0,5.11207675933838,12.3234071731567,1.65096366405487,,2.70962476730347,3.0,10.9962759017944,0.0,1.0,1.86096978187561,14.6604595184326,0.0,0.0,1.14098691940308,14.3246440887451,7.56047773361206,0.63171923160553,0.0,,9.87730598449707,0.350392550230026,0.0,4.73638200759888,0.253882646560669,0.0,1.0,-0.0735588893294334,4.06383609771729,8.10000038146973,0.116696782410145,5.0,0.0,0,,0.0026200816500932,3.40828394889832,3.13352584838867,415.324676513672,-0.107116654515266,1.99111115932465,0.0175515301525593,0.0,458.114013671875,0.222418650984764,3.0,0.079802118241787,2.33458280563354,,0.0,575.706665039062,2.7494592666626,1.39430165290833,57.5299987792969,468.027191162109,0.0215165745466948,1.40924251079559,0.830066502094269,116.0,7.30836629867554,0.0680413842201233 -InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,4.0,0.0,25.5056571960449,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,2.0,0.0,20.0,0.20412415266037,0.5,0.102062076330185,0.0,29.0,195.009994506836,0.0,0.0,0.0,0.69539487361908,0.0,0.0,0.25,0.0,0.0,4.32246208190918,6.77446889877319,0.0,0.0,2.32544445991516,0.0,5.33209180831909,2.30940103530884,0.0,1.24578189849854,5.66418409347534,2.0,1.0,0.788675129413605,4.66418409347534,4.99156379699707,0.25,0.0,0.0,1.0,0.0,0.0,2.80806040763855,0.119878880679607,0.0,1.0,-0.0240364763885736,1.92166829109192,6.0,0.0,1.0,1.0,0,0.0,-0.0320155173540115,3.20000004768372,1.39384686946869,186.413360595703,-0.00395995611324906,3.0,0.0,2.0,168.843612670898,0.102062076330185,0.0,7.25067948224023e-05,0.288675129413605,1.0,0.0,154.640029907227,0.5,0.0,17.0699996948242,104.504852294922,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,13.0,0.569035589694977,504.453338623047,0.0721687823534012,1.17192828655243,1.0,0.0,1.39430713653564,0.492799282073975,1.0,7.0,0.0,56.0,0.299561649560928,0.444444447755814,0.410568505525589,0.0,178.0,685.039978027344,0.102062076330185,0.437706619501114,0.0,0.744081616401672,0.0456435456871986,0.0,0.0,0.0,0.5,8.46366691589355,22.6216793060303,0.5,0.0,5.31649208068848,0.0,16.2803840637207,0.0,0.0,3.61891603469849,19.4976005554199,2.0,0.0,2.33032584190369,17.4268169403076,9.51866149902344,1.61060583591461,0.0,0.0,14.9445676803589,1.12576544284821,1.0,6.3256983757019,0.351793944835663,0.0,0.800000011920929,-0.274591863155365,4.98713827133179,11.0769233703613,0.338345766067505,0.0,1.0,0,1.0,0.142489314079285,6.45333337783813,3.51092386245728,627.424743652344,0.000657619850244373,4.6875,0.195825710892677,6.0,658.900390625,0.169924274086952,0.0,-0.111529730260372,2.66231441497803,0.0,0.0,753.372436523438,6.93297576904297,1.98399388790131,41.8199996948242,644.299926757812,0.0,0.777317047119141,0.865742087364197,286.0,5.20517730712891,0.102062076330185 -InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,10.0,0.176776692271233,129.838806152344,0.142258897423744,1.40829122066498,,0.0,1.30473780632019,0.402368932962418,,0.0,0.117851130664349,40.0,0.256233900785446,0.400000005960464,0.239258393645287,1.0,67.0,124.019996643066,0.0277777779847383,0.185670435428619,0.0,0.585258722305298,0.0265365205705166,0.0,0.0,1.0,0.0,4.67296409606934,11.2765130996704,1.0,,2.54070997238159,4.0,9.91387748718262,0.0,1.0,1.63936412334442,12.4956617355347,0.0,0.0,1.03218960762024,12.4095392227173,6.69023466110229,0.570672154426575,0.0,,7.35305213928223,0.308024615049362,0.0,4.3425350189209,0.204925790429115,0.0,0.666666686534882,-0.0650073140859604,3.43006896972656,7.11111116409302,0.0775078386068344,5.0,0.0,0,,-0.0019402407342568,3.23966932296753,2.81349611282349,344.71826171875,-0.0848665088415146,1.70414197444916,0.0191561784595251,0.0,373.343933105469,0.137887805700302,2.0,0.0500330813229084,1.99955224990845,,0.0,445.743927001953,5.08567523956299,1.20977282524109,17.0699996948242,346.479400634766,0.0181848239153624,1.06903564929962,0.469913214445114,86.0,5.67623996734619,0.0833333358168602 -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%2C1H3,17.0,0.836394667625427,743.310241699219,0.142258897423744,0.95495480298996,,1.0,1.23672640323639,0.492799282073975,0.0,9.0,0.0,72.0,0.33052721619606,0.5,0.35010626912117,1.0,363.0,1664.01000976562,0.0277777779847383,0.379105448722839,0.0,0.856010317802429,0.0356793627142906,0.0,0.0,0.0,0.0,11.2507123947144,17.3599872589111,0.333333343267441,0.0,7.17070245742798,4.0,17.1661853790283,2.29101085662842,0.0,4.96645545959473,19.3323707580566,1.0,0.175411596894264,3.29872441291809,17.3323707580566,12.3470888137817,2.14731168746948,1.0,0.0,13.1661853790283,1.46899211406708,0.0,8.32569885253906,0.0165861845016479,0.0,1.0,-0.00550848431885242,6.38944673538208,15.0588235855103,0.864569783210754,5.0,0.0,0,0.0,-0.00387956574559212,9.97229957580566,4.60135412216187,937.443603515625,-0.00030823505949229,7.84000015258789,0.526162683963776,9.0,972.696838378906,0.214076176285744,2.0,0.00419229781255126,3.1846866607666,0.0,0.0,1084.75,20.674201965332,2.49182486534119,26.0200004577637,966.244750976562,0.0,0.841260969638824,1.43789565563202,722.0,7.09404230117798,0.0833333358168602 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,8.0,0.0,209.351364135742,0.0,1.05219888687134,0.0,3.0,1.36082768440247,0.977283895015717,1.0,0.0,0.235702261328697,36.0,0.357374399900436,0.400000005960464,0.237883880734444,1.0,63.0,328.019989013672,0.0,0.307125389575958,0.0,0.771445214748383,0.0,0.0,1.62865054607391,0.0,0.5,6.10095357894897,10.5489377975464,1.65096366405487,0.0,2.9022045135498,0.0,8.99627590179443,0.0,2.0,2.23439359664917,12.1028366088867,3.0,5.60793161392212,0.691202044487,9.66045951843262,7.43915748596191,0.314668416976929,0.0,0.0,6.66418409347534,0.201184466481209,1.0,4.03658103942871,0.263841599225998,0.0,0.666666686534882,-0.178885534405708,3.85084986686707,9.0,0.0,0.0,2.0,1,0.0,0.0834374949336052,3.92000007629395,1.98126077651978,343.741729736328,-0.0292562339454889,4.5,0.0,1.0,339.413970947266,0.454145610332489,0.0,-0.00972561351954937,1.0157356262207,1.0,0.0,378.554138183594,0.0,0.544331073760986,26.2999992370605,287.789184570312,0.0294627826660872,1.41222512722015,0.0,96.0,0.0,0.0 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,8.0,0.0833333358168602,81.6880569458008,0.16666667163372,1.04044008255005,,2.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.622008442878723,0.25,0.455341815948486,2.0,54.0,268.0,0.0277777779847383,0.414672315120697,0.0,0.52417004108429,0.0555555559694767,0.0,0.333333343267441,0.0,0.0,5.30940103530884,8.0,1.0,,2.8273503780365,4.0,8.0,2.74635624885559,0.0,2.08425903320312,10.0,2.0,2.82842707633972,1.42556965351105,8.0,5.98312759399414,0.662677943706512,0.0,,2.0,0.374002814292908,0.0,3.80453038215637,0.00321694766171277,0.0,0.333333343267441,-0.000674050883390009,3.23902487754822,6.125,0.111111111938953,4.0,0.0,0,,-0.00158949161414057,2.51999998092651,2.54033637046814,399.649078369141,0.000674050883390009,1.48760330677032,0.0277777779847383,0.0,423.440002441406,0.288675129413605,2.0,-1.89821894309716e-05,1.50166130065918,,0.0,508.863311767578,3.96540641784668,1.02437734603882,0.0,366.935913085938,0.0833333358168602,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,9.0,0.348461717367172,289.747436523438,0.0721687823534012,0.61237245798111,,0.0,0.679412364959717,0.20412415266037,,1.0,0.0,42.0,0.155150607228279,0.428571432828903,0.185395404696465,0.0,107.0,351.010009765625,0.0320750139653683,0.166773706674576,0.0,0.809008300304413,0.0160375069826841,0.0,0.0,1.0,0.0,5.87831497192383,10.3599882125854,0.0,,3.33073353767395,5.0,10.3323707580566,1.81689918041229,1.0,2.03560137748718,11.498556137085,1.0,0.25,1.22431290149689,9.49855613708496,7.23420429229736,0.746023893356323,0.0,,6.16618537902832,0.467421740293503,0.0,4.93185186386108,0.052810862660408,0.0,0.75,-0.0317377857863903,3.64626431465149,8.10000038146973,0.158754959702492,7.0,0.0,1,,0.00261268648318946,4.76033067703247,2.69067072868347,497.681640625,0.00293505005538464,3.11111116409302,0.0731386989355087,0.0,516.917785644531,0.0833333358168602,1.0,-0.000115770082629751,1.96861410140991,,0.0,575.552734375,8.36400413513184,1.51341998577118,12.0299997329712,463.306518554688,0.0,0.433012694120407,0.637136876583099,133.0,3.79983568191528,0.102062076330185 -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%29,18.0,0.910551369190216,807.041687011719,0.117851130664349,2.25120639801025,,3.0,3.15562224388123,1.03025674819946,,0.0,0.0833333358168602,68.0,0.426767140626907,0.5,0.534531712532043,0.0,181.0,690.039978027344,0.0277777779847383,0.584307789802551,0.0,0.857482850551605,0.0226804614067078,0.0,0.595275402069092,0.0,0.63245552778244,9.09767532348633,17.6833953857422,2.52506470680237,,4.72455263137817,4.0,16.9928302764893,2.27924919128418,0.0,3.22158408164978,22.8739528656006,2.0,3.67871379852295,1.60436177253723,21.2652988433838,11.2591485977173,1.02977311611176,0.0,0.0,19.3249225616455,0.661624610424042,1.0,7.13022899627686,0.423531085252762,0.0,1.0,-0.318206131458282,6.18328762054443,13.0666666030884,0.280906409025192,6.0,1.0,0,,0.129867836833,6.55401659011841,4.24269247055054,714.447998046875,0.0344964899122715,4.57142877578735,0.140148222446442,1.0,777.054504394531,0.394378215074539,2.0,-0.14877849817276,3.19405055046082,,0.0,975.557006835938,3.96540641784668,2.59349179267883,51.0499992370605,925.726928710938,0.0138888889923692,1.59060096740723,1.43630719184875,384.0,5.91147565841675,0.0833333358168602 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,7.0,0.216506347060204,249.67350769043,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,6.0,0.0,36.0,0.102062076330185,0.5,0.0721687823534012,0.0,111.0,639.010009765625,0.0,0.0510310381650925,0.0,0.85175895690918,0.0,0.0,0.125,0.0,0.0,7.15088891983032,10.7744693756104,0.0,0.0,4.26478433609009,0.0,9.33209228515625,3.4082727432251,0.0,2.86622858047485,9.66418361663818,2.0,0.755928933620453,1.63239216804504,7.33209180831909,7.81999111175537,0.977498888969421,0.0,0.0,6.33209180831909,0.566196084022522,0.0,4.77005577087402,0.121041655540466,0.0,1.0,-0.0234891343861818,3.59673547744751,10.0,0.311972737312317,1.0,1.0,0,0.0,-0.0351925380527973,7.11111116409302,1.88502776622772,412.594848632812,-0.00172985868994147,9.14285755157471,0.150515511631966,6.0,392.928497314453,0.144337564706802,0.0,-0.000106062878330704,1.15613925457001,1.0,0.0,374.667388916016,7.47342491149902,0.692513883113861,17.0699996948242,302.905303955078,0.0,0.288675129413605,0.40129292011261,158.0,2.00414514541626,0.0 -InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,9.0,0.117851130664349,143.838577270508,0.142258897423744,0.937443673610687,,1.0,1.06903564929962,0.492799282073975,,0.0,0.0,40.0,0.252297669649124,0.5,0.229483023285866,0.0,77.0,217.020004272461,0.0277777779847383,0.182033777236938,0.0,0.861812114715576,0.0243879016488791,0.0,0.0,0.0,0.0,5.18736553192139,10.8620319366455,0.333333343267441,0.0,2.76034951210022,4.0,9.914155960083,1.15470051765442,0.0,1.75689303874969,12.4959411621094,0.0,0.63245552778244,1.13289678096771,10.4959411621094,6.69023466110229,0.616555273532867,0.0,0.0,4.74797058105469,0.365979224443436,0.0,4.3256983757019,0.116166800260544,0.0,1.0,-0.0490492470562458,3.53414583206177,7.11111116409302,0.128385365009308,6.0,0.0,0,,-0.00414477195590734,3.23966932296753,2.7127788066864,379.875885009766,-0.00657655717805028,2.0,0.0277777779847383,0.0,404.299652099609,0.146327406167984,2.0,-0.0302154868841171,1.73736357688904,,0.0,478.451812744141,3.30192732810974,1.37377345561981,12.0299997329712,363.579742431641,0.0,0.901047587394714,0.686886727809906,90.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,6.0,0.176776692271233,196.14469909668,0.0,0.0,0.0,1.0,0.0,0.0,0.0,7.0,0.0,30.0,0.0,0.5,0.0,0.0,96.0,604.010009765625,0.0,0.0,0.0,0.816318571567535,0.0,0.0,0.0,0.0,0.0,6.3969612121582,9.77446937561035,0.0,0.0,4.02333450317383,0.0,8.33209228515625,2.07099652290344,0.0,2.49137377738953,7.33209180831909,2.0,0.0,1.51166725158691,6.33209180831909,6.94974756240845,0.892133474349976,0.0,0.0,5.33209180831909,0.505833625793457,0.0,4.41421365737915,0.0834003686904907,0.0,1.0,-0.0336307436227798,2.76776695251465,9.0,0.269290059804916,0.0,0.0,0,1.0,-0.00744553282856941,8.0,1.70710682868958,358.569061279297,-0.000603174732532352,8.0,0.127916812896729,6.0,334.787200927734,0.0,0.0,-2.04328189283842e-05,1.03033006191254,0.0,0.0,295.125946044922,9.33325862884521,0.603553414344788,20.2299995422363,247.241943359375,0.0,0.0,0.338388353586197,120.0,0.0,0.0 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,16.0,0.397313922643661,372.110565185547,0.100592233240604,3.45790696144104,,0.0,4.35043954849243,1.65054321289062,,0.0,0.41247895359993,58.0,0.468372404575348,0.400000005960464,0.539842069149017,2.0,98.0,124.040000915527,0.0277777779847383,0.466640889644623,0.0,0.665699541568756,0.0277777779847383,0.0,0.0,0.0,0.0,5.89050817489624,16.8661212921143,1.0,,3.11790370941162,4.0,13.9115409851074,0.0,0.0,2.15514636039734,23.4176731109619,1.0,0.0,1.35291695594788,19.8230819702148,9.19023418426514,0.827804267406464,0.0,,19.7346210479736,0.443978548049927,0.0,5.55386018753052,0.36079615354538,0.0,0.666666686534882,-0.192348569631577,5.42530345916748,10.0833330154419,0.137510716915131,4.0,0.0,0,,0.0727537870407104,3.80622839927673,3.5458288192749,447.053955078125,0.00242996960878372,2.49307489395142,0.0508640855550766,0.0,503.501495361328,0.278477877378464,2.0,-0.1904137134552,2.83642506599426,,0.0134987309575081,657.094848632812,5.08567523956299,1.9884181022644,23.7900009155273,583.2236328125,0.0517628118395805,2.20162796974182,0.779862940311432,185.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,11.0,0.353553384542465,336.254516601562,0.117851130664349,1.22850155830383,,2.0,1.35230541229248,0.40824830532074,,2.0,0.0,44.0,0.489636152982712,0.5,0.551917433738708,2.0,90.0,486.0,0.0277777779847383,0.542579114437103,0.0,0.835005283355713,0.039283711463213,0.0,0.16666667163372,0.0,0.0,6.72361469268799,10.0,0.5,,3.94268751144409,4.0,10.0,3.86195755004883,0.0,2.52705764770508,12.0,2.0,1.41421353816986,1.8078898191452,11.0,7.39734125137329,1.06949031352997,0.0,,7.0,0.701020896434784,0.0,4.86370325088501,0.0024793182965368,0.0,1.0,-0.000390237284591421,3.71515321731567,8.10000038146973,0.310875236988068,4.0,0.0,0,,-0.000219105917494744,4.0,3.04611206054688,543.285034179688,-0.00111130869481713,2.28571438789368,0.126679942011833,2.0,579.951843261719,0.235702261328697,2.0,0.000260961998719722,2.14388990402222,,0.0,694.975219726562,6.60350227355957,1.59341299533844,0.0,588.495788574219,0.0,0.932625710964203,0.745812296867371,121.0,7.41257619857788,0.0833333358168602 -InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,10.0,0.0680413842201233,211.006469726562,0.20412415266037,1.55802857875824,,0.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.940058887004852,0.400000005960464,0.854308247566223,0.0,67.0,72.0299987792969,0.0240562614053488,1.04668736457825,0.0,0.553856492042542,0.0818317085504532,0.0,0.0,0.0,0.0,6.6337308883667,32.1382598876953,1.65096366405487,0.0,3.43887400627136,3.0,14.8552122116089,0.0,0.0,2.8092668056488,23.7104244232178,0.0,0.0,1.85577392578125,29.4231777191162,6.85337114334106,0.99654233455658,0.0,0.0,17.5679664611816,0.642360031604767,0.0,4.19837713241577,0.0826748162508011,0.0,0.666666686534882,-0.0155770406126976,3.87279200553894,7.11111116409302,0.21723484992981,6.0,0.0,0,0.0,-0.0213967654854059,2.72222232818604,2.86036610603333,593.140625,-0.00940181501209736,1.70414197444916,0.0309294778853655,0.0,647.274169921875,0.516309082508087,3.0,-0.0114173162728548,1.81676292419434,0.0,0.0,804.811279296875,1.65096366405487,1.33160018920898,0.0,608.571533203125,0.107142858207226,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,13.0,0.402368932962418,477.829650878906,0.0589255653321743,1.62377345561981,,2.0,1.54044008255005,0.333333343267441,,2.0,0.0833333358168602,48.0,0.544181823730469,0.5,0.746198892593384,0.0,101.0,566.010009765625,0.0320750139653683,0.55903959274292,0.0,0.791617155075073,0.0143443830311298,0.0,0.25,0.0,0.0,7.24817848205566,11.3599882125854,0.0,1.0,4.18095970153809,5.0,11.498556137085,3.93623065948486,0.0,2.50783920288086,13.664740562439,4.0,0.666666686534882,1.88478338718414,13.3323707580566,8.10444831848145,1.22756779193878,0.0,0.0,10.1661853790283,0.574675142765045,0.0,5.380539894104,0.0776544511318207,0.0,1.0,-0.0440445952117443,3.97466635704041,9.09090900421143,0.220677733421326,6.0,0.0,0,,-0.00365963554941118,4.79289960861206,3.36525130271912,606.977294921875,0.00728225754573941,2.5,0.110844880342484,0.0,650.386352539062,0.186338990926743,1.0,0.00150726619176567,2.5609130859375,,0.0,780.302124023438,8.56995296478271,1.58377695083618,3.24000000953674,718.714538574219,0.0372678004205227,1.04044008255005,0.686886727809906,158.0,4.02643537521362,0.102062076330185 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,7.0,0.144337564706802,113.60391998291,0.0721687823534012,0.594861328601837,,1.0,0.492799282073975,0.20412415266037,,0.0,0.0,34.0,0.179558381438255,0.400000005960464,0.179558381438255,0.0,60.0,233.009994506836,0.0320750139653683,0.119705587625504,0.0,0.84348326921463,0.0160375069826841,0.0,0.0,0.0,0.0,4.88675117492676,8.35998821258545,0.0,,2.66068363189697,5.0,8.33237075805664,1.34123075008392,0.0,1.61602544784546,9.33237075805664,0.0,0.5,1.06246423721313,7.33237028121948,5.81999111175537,0.604819536209106,0.0,,3.16618514060974,0.344230681657791,0.0,3.9318516254425,0.0523485392332077,0.0,0.666666686534882,-0.0301160998642445,2.91228413581848,6.125,0.087630569934845,6.0,0.0,0,,0.00124404509551823,3.11111116409302,2.30209517478943,367.6083984375,0.00247051776386797,1.79999995231628,0.0320750139653683,0.0,382.603088378906,0.0833333358168602,1.0,0.000219821071368642,1.59538793563843,,0.0,429.981048583984,6.08364343643188,1.10517168045044,12.0299997329712,310.384857177734,0.0,0.492799282073975,0.348461717367172,64.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,4.0,0.0,84.0774383544922,0.0,0.942809045314789,0.0,2.0,0.235702261328697,0.81649661064148,0.0,1.0,0.0,26.0,0.144337564706802,0.5,0.203263133764267,0.0,38.0,154.020004272461,0.0,0.0294627826660872,0.25,0.652755260467529,0.0,0.0,0.25,0.0,0.0,4.52360343933105,8.54893779754639,0.5,0.0,2.11535501480103,0.0,6.66418409347534,1.0,0.0,1.58080685138702,8.32836818695068,2.0,2.30940103530884,0.497890949249268,4.66418409347534,5.86180734634399,0.350577056407928,0.0,0.0,5.43865299224854,0.0,0.0,3.12589764595032,0.254677981138229,0.0,1.0,-0.0295709408819675,3.02339601516724,7.0,0.0,2.0,2.0,0,0.0,-0.0769086703658104,3.06122446060181,0.942809045314789,206.188735961914,-0.0708061456680298,6.0,0.0,1.0,195.420120239258,0.288675129413605,0.0,0.0499467551708221,0.942809045314789,2.0,0.0,202.219284057617,0.0,0.0,34.1399993896484,112.868125915527,0.0,0.471404522657394,0.0,48.0,2.0,0.0 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,11.0,0.19245009124279,182.236968994141,0.131445854902267,1.40419375896454,,0.0,1.49826681613922,0.788675129413605,,0.0,0.16666667163372,46.0,0.301068603992462,0.5,0.25062695145607,0.0,88.0,166.039993286133,0.0277777779847383,0.225434228777885,0.5,0.562451958656311,0.0284601077437401,0.0,0.0,0.0,0.0,5.15046167373657,12.2689142227173,0.333333343267441,,2.69879746437073,4.0,11.439302444458,0.0,0.0,1.8486419916153,15.1033935546875,0.0,0.0,1.10390663146973,12.9931087493896,7.56047773361206,0.596037983894348,1.0,,7.66073846817017,0.369146585464478,0.0,4.69837713241577,0.0728546679019928,0.0,1.0,-0.00299472757615149,4.26396894454956,8.10000038146973,0.127193048596382,6.0,0.0,0,,-0.0114830313250422,3.40828394889832,3.00332260131836,397.485626220703,-0.00538881402462721,2.28571438789368,0.0202860198915005,0.0,433.122100830078,0.208028450608253,2.0,-0.0185370221734047,1.95252978801727,,0.0,532.588928222656,3.30192732810974,1.44913530349731,60.1599998474121,411.584991455078,0.0124225998297334,1.44868838787079,0.919957399368286,120.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,4.0,0.0,105.439064025879,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,399.010009765625,0.0,0.0,0.0,0.73278671503067,0.0,0.0,0.0,0.0,0.0,5.11288404464722,7.35998821258545,0.0,0.0,3.11535501480103,0.0,6.16618537902832,1.91925978660583,0.0,1.84933531284332,5.16618537902832,2.0,0.0,1.05767750740051,4.16618537902832,5.5355339050293,0.571114242076874,1.0,0.0,3.16618514060974,0.278838753700256,0.0,3.41421365737915,0.0296331718564034,0.0,1.0,-0.0120891109108925,2.06066012382507,7.0,0.102062076330185,0.0,0.0,0,0.0,-0.00252518872730434,6.0,1.20710682868958,266.808227539062,-0.000196016044355929,6.0,0.0,4.0,240.595443725586,0.0,0.0,-6.19201682638959e-06,0.676776707172394,0.0,0.0,199.819686889648,5.67623996734619,0.353553384542465,26.0200004577637,153.058120727539,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -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%2Fs1,46.0,3.14135909080505,3418.43774414062,0.54302453994751,11.3045988082886,0.0,3.0,15.7465448379517,2.98756384849548,0.0,7.0,1.09257674217224,126.0,5.25473880767822,0.5,8.56502246856689,1.0,352.0,2454.02001953125,0.136082768440247,11.2857599258423,0.5,0.711322665214539,0.45179671049118,0.0,1.04277527332306,2.0,0.0,14.3217172622681,23.5489387512207,2.40685200691223,0.0,8.81054210662842,0.0,24.6641845703125,9.1124792098999,2.0,8.77551078796387,40.4386520385742,3.0,4.10960149765015,7.42953157424927,47.9925537109375,16.1733627319336,5.86364459991455,0.0,0.0,41.9925537109375,4.3814902305603,2.0,10.2506017684937,0.194829627871513,0.0,1.0,-0.0969144254922867,10.4234132766724,16.84375,3.38740253448486,2.0,2.0,1,1.0,0.0143301393836737,5.52268266677856,9.25158786773682,1986.7763671875,-0.00477427337318659,2.51239681243896,2.14462399482727,7.0,2449.72509765625,2.49027132987976,0.0,-0.0197735857218504,7.23648548126221,1.0,0.364250779151917,3851.10546875,10.9977159500122,5.7530345916748,37.2999992370605,4209.3828125,0.623733997344971,7.19423627853394,4.46832084655762,926.0,12.8106775283813,0.158069118857384 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,21.0,0.222222223877907,663.156982421875,0.222222223877907,4.97606754302979,,0.0,7.01965713500977,1.15470051765442,0.0,0.0,0.666666686534882,60.0,1.94658207893372,0.200000002980232,2.28286099433899,0.0,102.0,64.0599975585938,0.015625,2.75499200820923,0.333333343267441,0.39941480755806,0.0848437622189522,0.0,0.0,0.0,0.0,8.4300012588501,44.3999519348145,9.1254653930664,0.0,4.21500062942505,0.0,20.471134185791,0.0,0.0,3.46500039100647,34.942268371582,0.0,0.0,3.00033211708069,67.7189712524414,9.46410179138184,1.44122493267059,0.0,0.0,47.624584197998,0.720612466335297,0.0,5.46410179138184,0.26345294713974,0.0,0.25,-0.0026102380361408,5.154700756073,10.0833330154419,0.313431233167648,6.0,0.0,0,2.0,-0.131546303629875,3.3950617313385,4.97606754302979,879.179260253906,-0.06011813133955,1.5625,0.0792395025491714,0.0,1014.87487792969,0.678750097751617,6.0,-0.000180177419679239,2.87293410301208,0.0,0.0,1413.4326171875,0.0,1.65868926048279,40.4599990844727,1369.78271484375,0.316958010196686,3.64273452758789,0.829344630241394,174.0,0.0,0.0370370373129845 -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-1,19.0,0.594861328601837,915.294860839844,0.0721687823534012,3.22024416923523,,3.0,2.34079647064209,0.9112309217453,0.0,4.0,0.0,64.0,2.84441614151001,0.999000012874603,3.69258403778076,0.0,-2064771072.0,1086.02001953125,0.0320750139653683,1.87026572227478,0.0,,0.0226804614067078,0.0,0.75,0.0,0.0,10.9222850799561,23.0727424621582,0.0,0.0,6.38555717468262,5.0,14.664740562439,7.08230113983154,0.0,5.3569188117981,18.6647415161133,7.0,0.75,4.84381055831909,19.3323707580566,10.4413108825684,2.84803986549377,0.0,0.0,15.3323707580566,1.33316838741302,0.0,6.76027870178223,0.111471682786942,0.0,999.0009765625,-0.0701149702072144,5.26882028579712,15.0,0.658594012260437,0.0,0.0,0,0.0,0.000750403909478337,7.30246925354004,4.69643259048462,916.628662109375,0.0113037824630737,4.16528940200806,0.354050278663635,5.0,1000.74603271484,1.11785113811493,1.0,0.00216251704841852,3.18664884567261,0.0,0.176776692271233,1287.19946289062,12.7214765548706,2.00621938705444,0.0,1229.67822265625,0.0,2.28791379928589,0.98559856414795,14000000000.0,4.73470640182495,0.102062076330185 -InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,2.0,0.0,0.0,0.471404522657394,1.20412409305573,0.0,0.0,0.766032338142395,0.40824830532074,0.0,3.0,0.0,38.0,0.620602428913116,0.333333343267441,0.877664387226105,0.0,40.0,282.0,0.302749425172806,0.510688245296478,0.0,0.447227895259857,0.314269691705704,0.0,0.0,2.0,0.0,4.43072128295898,7.0,0.5,0.0,3.13299322128296,0.0,8.0,0.0,0.0,2.71811199188232,11.0,0.0,0.0,2.16918921470642,2.0,4.69023466110229,1.7165778875351,0.0,0.0,0.0,0.827721059322357,2.0,3.44948983192444,0.00297404243610799,0.0,0.5,0.00018538095173426,3.1224536895752,3.9375,0.235702261328697,2.0,0.0,0,0.0,-0.00139288359787315,1.23966944217682,2.63299322128296,382.605682373047,-0.000279518630122766,0.489795923233032,0.0,3.0,444.955505371094,0.333333343267441,0.0,0.0,2.17429327964783,0.0,0.0,598.815124511719,5.29611921310425,1.16666662693024,0.0,99.3172607421875,0.0,0.813052535057068,0.353553384542465,36.0,7.57858276367188,0.416666656732559 -InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,15.0,0.556294977664948,653.271606445312,0.142258897423744,2.30465960502625,1.0,2.0,2.19481444358826,1.18972265720367,1.0,0.0,0.0,64.0,0.483002573251724,0.5,0.584433495998383,0.0,176.0,494.040008544922,0.0277777779847383,0.464042842388153,0.0,0.913740158081055,0.043919637799263,0.0,0.5,0.0,0.5,8.82332038879395,23.6216793060303,1.98270320892334,0.0,4.65366125106812,4.0,17.2803840637207,1.19389832019806,0.0,3.477290391922,24.7814311981201,2.0,2.49915194511414,1.60915231704712,20.3983058929443,10.5520420074463,1.07780790328979,0.0,0.0,20.8851184844971,0.538180232048035,1.0,6.57538747787476,0.300720065832138,0.0,1.0,-0.249794781208038,6.10822629928589,12.0714282989502,0.276656687259674,6.0,1.0,0,1.0,0.169149279594421,5.77777767181396,3.65447378158569,717.239807128906,-0.0679980739951134,4.88888883590698,0.0939000621438026,1.0,773.147521972656,0.540044903755188,2.0,0.0127077400684357,3.24380040168762,0.0,0.0,946.474548339844,3.53277564048767,1.84395241737366,41.8199996948242,800.034729003906,0.0,1.31986618041992,1.24631714820862,335.0,5.98511123657227,0.0833333358168602 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.40824830532074,1.0,0.0,0.0,16.0,0.0833333358168602,0.333333343267441,0.0,0.0,19.0,80.0199966430664,0.0,0.0,0.0,0.609928071498871,0.0,0.0,0.333333343267441,0.0,0.5,3.31649661064148,6.54893827438354,0.0,0.0,1.31649661064148,0.0,4.99627590179443,0.0,1.0,0.695705771446228,5.43865299224854,1.0,1.41421353816986,0.287457466125488,2.33209204673767,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,2.27005553245544,0.279182076454163,0.0,0.5,-0.17918872833252,1.80209517478943,5.0,0.0,0.0,1.0,0,0.0,0.0687391087412834,2.25,0.81649661064148,96.6699295043945,-0.0291414204984903,4.0,0.0,0.0,82.7786712646484,0.0833333358168602,0.0,0.0,0.0,1.0,0.0,73.9076538085938,0.0,0.0,26.2999992370605,32.7976722717285,0.0,0.40824830532074,0.0,18.0,0.0,0.0 -InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,14.0,0.16666667163372,262.988006591797,0.222222223877907,2.75576376914978,,3.0,3.51055836677551,0.856304705142975,,0.0,0.383276641368866,48.0,1.00749111175537,0.400000005960464,0.985879242420197,3.0,76.0,394.010009765625,0.020833333954215,1.11300384998322,0.0,0.492135286331177,0.0718169510364532,0.0,0.766309440135956,0.0,0.0,6.6019139289856,10.7744693756104,3.96540641784668,,3.38429045677185,2.0,10.3320922851562,2.18224716186523,0.0,2.67296552658081,14.6641836166382,3.0,5.7439980506897,1.9035667181015,15.3283681869507,7.72361469268799,0.936448574066162,0.0,,6.66418409347534,0.546936571598053,0.0,4.6258978843689,0.0553658790886402,0.0,0.666666686534882,-0.0235875025391579,4.25015163421631,8.10000038146973,0.203934460878372,3.0,0.0,0,,0.00337889976799488,2.93877553939819,3.70183181762695,540.327697753906,-0.00384702370502055,1.55017304420471,0.0394672341644764,0.0,596.320495605469,0.469576835632324,4.0,-0.00465891277417541,2.08798956871033,,0.0,787.4267578125,1.0,1.34559619426727,20.2299995422363,686.011596679688,0.13239449262619,2.34109139442444,0.636894524097443,109.0,4.29827976226807,0.0555555559694767 -InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,3.0,0.0,40.8301239013672,0.0,0.288675129413605,0.0,1.0,0.0,0.40824830532074,0.0,1.0,0.0,20.0,0.0912870913743973,0.5,0.0527046285569668,0.0,31.0,139.009994506836,0.0,0.0,0.0,0.509766697883606,0.0,0.0,0.25,0.0,0.0,3.80902099609375,6.77446889877319,0.0,0.0,1.88602602481842,0.0,5.33209180831909,2.14913988113403,0.0,1.25726962089539,5.66418409347534,1.0,1.15470051765442,0.413262367248535,3.33209204673767,4.99156379699707,0.170555755496025,0.0,0.0,2.33209204673767,0.0,1.0,2.77005553245544,0.096297264099121,1.0,1.0,-0.0196815580129623,2.18252205848694,6.0,0.0,0.0,0.0,0,1.0,-0.0427490584552288,3.20000004768372,0.866025388240814,175.262023925781,0.0116288773715496,5.33333349227905,0.0,2.0,159.869140625,0.182574182748795,0.0,0.00265310751274228,0.577350258827209,0.0,0.0,145.18083190918,1.0,0.0,20.2299995422363,79.3972930908203,0.0,0.288675129413605,0.0,32.0,1.41421353816986,0.0 -InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,4.0,0.0,18.7549419403076,0.0,0.288675129413605,0.0,2.0,0.0,0.288675129413605,0.0,1.0,0.0,20.0,0.331927299499512,0.5,0.096225045621395,0.0,29.0,195.009994506836,0.0,0.0,0.0,0.473780661821365,0.0,0.0,0.333333343267441,1.0,0.0,4.27005577087402,6.77446889877319,0.0,0.0,2.26174092292786,0.0,5.33209180831909,2.14913988113403,1.0,1.52161490917206,5.33209180831909,2.0,1.41421353816986,0.876258373260498,4.66418409347534,4.99156379699707,0.096225045621395,0.0,0.0,1.33209192752838,0.0,1.0,2.80806040763855,0.130912289023399,0.0,1.0,-0.0452584512531757,1.92166829109192,6.0,0.0,0.0,0.0,0,0.0,-0.0154173374176025,3.20000004768372,1.39384686946869,192.821578979492,-0.00464056432247162,3.0,0.0,1.0,177.770446777344,0.235702261328697,0.0,-0.000139789131935686,0.288675129413605,1.0,0.0,163.689727783203,0.5,0.0,17.0699996948242,100.033668518066,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,28.0,1.36769187450409,1480.482421875,0.241395398974419,4.99121141433716,,2.0,6.55738353729248,1.145756483078,,2.0,0.317509919404984,90.0,1.30808699131012,0.5,2.06618690490723,1.0,279.0,990.049987792969,0.0654083490371704,2.28798365592957,0.142857149243355,0.94087940454483,0.114277958869934,0.333333343267441,0.25,0.0,0.0,10.6138029098511,20.6289024353027,2.94168281555176,,6.09103918075562,5.0,21.076473236084,2.98093318939209,1.0,4.72973823547363,28.9346904754639,4.0,3.26598644256592,3.27039837837219,31.3496513366699,13.1209554672241,2.49168848991394,0.0,,29.8476505279541,1.42127394676208,2.0,8.63022899627686,0.26007816195488,0.0,1.0,-0.158165335655212,7.53480291366577,14.4099721908569,0.754258751869202,5.0,1.0,0,,0.0437495745718479,6.43787002563477,6.30224084854126,1110.07092285156,0.0449223928153515,3.32179927825928,0.32911878824234,2.0,1285.29052734375,0.668660879135132,1.0,-0.114078253507614,5.36687803268433,,0.0,1757.34606933594,6.97049140930176,3.69942998886108,77.2300033569336,1783.37622070312,0.135838285088539,2.80392289161682,2.19055509567261,596.0,9.5262804031372,0.157617628574371 -InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,7.0,0.0,60.876350402832,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.157134845852852,0.400000005960464,0.123928338289261,0.0,58.0,88.0199966430664,0.0277777779847383,0.122796855866909,0.200000002980232,0.359843552112579,0.0226804614067078,0.0,0.0,4.0,0.0,4.1258978843689,9.54893779754639,0.333333343267441,,2.2296154499054,0.0,8.66418361663818,0.0,0.0,1.47140455245972,11.3283681869507,0.0,0.0,0.823732376098633,8.32836818695068,5.98312759399414,0.439643979072571,1.0,,2.66418385505676,0.273011863231659,0.0,3.78769373893738,0.250457733869553,0.0,0.666666686534882,-0.0724458023905754,3.3650438785553,6.125,0.0453609228134155,6.0,2.0,0,,-0.0126350112259388,2.51999998092651,2.30453038215637,325.779174804688,-0.0102426623925567,1.79999995231628,0.0,0.0,348.132080078125,0.136082768440247,0.0,-0.112593859434128,1.4267463684082,,0.0,408.580535888672,3.30192732810974,1.30473780632019,34.1399993896484,264.953247070312,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,4.0,0.0,96.9955673217773,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,282.010009765625,0.0,0.0,0.0,0.871453404426575,0.0,0.0,0.0,2.0,0.0,4.7232346534729,7.77446889877319,0.0,0.0,2.67316436767578,0.0,6.33209180831909,1.91925978660583,0.0,1.39193475246429,5.33209180831909,2.0,0.0,0.698135018348694,4.33209180831909,5.5355339050293,0.359053403139114,0.0,0.0,3.33209204673767,0.170555755496025,0.0,3.41421365737915,0.0898816660046577,0.0,1.0,-0.0312512777745724,2.06066012382507,7.0,0.0527046285569668,2.0,0.0,0,1.0,-0.0216246005147696,6.0,1.20710682868958,251.791549682617,0.00188035704195499,6.0,0.0,2.0,227.925369262695,0.0,0.0,0.0119093786925077,0.676776707172394,0.0,0.0,188.574081420898,5.67623996734619,0.353553384542465,20.2299995422363,142.990936279297,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -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%2C1-2H3,22.0,0.836242616176605,1452.2431640625,0.142258897423744,3.26561498641968,,2.0,2.90467572212219,1.41957592964172,,3.0,0.0,82.0,3.89029359817505,0.454545468091965,6.37894535064697,0.0,307.0,850.070007324219,0.0277777779847383,5.63368225097656,0.0,0.681429505348206,0.0655177310109138,0.0,0.16666667163372,0.0,0.0,14.3969869613647,51.2953643798828,0.333333343267441,0.0,11.1060810089111,4.0,42.2656745910645,2.60468912124634,0.0,11.2886247634888,58.8993225097656,4.0,0.478091448545456,9.15103435516357,49.6327514648438,13.4328746795654,8.21018314361572,0.0,0.0,46.1238098144531,5.11293649673462,0.0,8.59346580505371,0.341792225837708,0.0,0.833333313465118,-0.258440911769867,7.32878637313843,16.0555553436279,4.05038070678711,6.0,0.0,0,,0.201358571648598,8.22684288024902,5.23523759841919,1418.84057617188,-0.194342568516731,6.14400005340576,2.44117069244385,0.0,1551.7314453125,2.58399653434753,2.0,0.0954204350709915,4.01741123199463,,0.335410207509995,1910.88977050781,5.32517290115356,2.57637596130371,110.959999084473,1798.82666015625,0.0,2.27692127227783,1.54124927520752,708.0,5.51069116592407,0.0833333358168602 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.0,0.0,28.9534301757812,0.102062076330185,0.433012694120407,,0.0,0.40824830532074,0.288675129413605,,0.0,0.0,30.0,0.086066298186779,0.25,0.0745356008410454,0.0,45.0,127.01000213623,0.0320750139653683,0.0573775321245193,0.0,0.456960737705231,0.0143443830311298,0.0,0.0,0.0,0.0,3.83396482467651,7.77446889877319,0.0,,2.13429045677185,5.0,7.33209180831909,0.0,0.0,1.33554911613464,8.66418361663818,0.0,0.0,0.756193578243256,5.66418409347534,5.11288404464722,0.427994102239609,0.0,,1.33209192752838,0.242140486836433,0.0,3.3938467502594,0.0549920089542866,0.0,0.333333343267441,-0.0175801925361156,2.74318218231201,5.14285707473755,0.0286887660622597,6.0,0.0,0,,-0.00918847601860762,2.34375,1.89384686946869,270.770050048828,-0.000699272553902119,1.5,0.0,0.0,280.435668945312,0.0745356008410454,1.0,-2.80631793430075e-05,1.30671286582947,,0.0,309.035888671875,6.08364343643188,0.901047587394714,20.2299995422363,183.180419921875,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185 -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,16.0,0.456948459148407,787.005798339844,0.0,1.84424364566803,0.0,4.0,1.09887707233429,1.90403020381927,0.0,4.0,0.0,68.0,1.11366438865662,0.454545468091965,0.893750965595245,2.0,254.0,1441.01000976562,0.0,0.51108193397522,0.0,0.811188697814941,0.0,0.0,1.57018625736237,3.0,0.0,11.2147979736328,16.7744693756104,0.25,0.0,6.02148389816284,0.0,15.3320922851562,8.21028804779053,1.0,4.9705982208252,19.9962768554688,4.0,2.80009412765503,2.67428755760193,16.6641845703125,12.6044483184814,1.40342795848846,0.0,0.0,13.3320922851562,0.717503070831299,0.0,7.371009349823,0.0848287791013718,0.0,0.833333313465118,-0.022271515801549,6.83991765975952,16.0,0.61377340555191,3.0,2.0,1,1.0,-0.0212020892649889,8.14404392242432,3.98598146438599,919.804077148438,-0.00853828620165586,9.953125,0.223943501710892,4.0,943.68994140625,1.07542383670807,0.0,0.0061208033002913,2.12475252151489,0.0,0.0912870913743973,1091.09545898438,7.21301317214966,1.21653461456299,20.2299995422363,925.209045410156,0.0,2.15403032302856,1.12832462787628,562.0,4.95931768417358,0.0 -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%2C9H2,22.0,,,,,,0.0,,,,5.0,,86.0,,0.444444447755814,,1.0,255.0,884.049987792969,,,1.5,0.724319577217102,,0.0,0.0,0.0,0.0,,25.8111476898193,0.25,0.0,,5.0,27.8375396728516,0.0,0.0,,32.1578102111816,3.0,0.0,,28.274356842041,,,0.0,0.0,24.3286151885986,,1.0,,0.350620776414871,0.0,0.800000011920929,-0.186299592256546,,13.4320983886719,,5.0,0.0,0,,0.0318580716848373,5.76000022888184,,,-0.125697672367096,4.0,,3.0,,,1.0,0.197771072387695,,,,,14.5337781906128,,55.0900001525879,,,,,544.0,7.61336517333984, -InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,0.603553414344788,0.333333343267441,0.0,2.0,24.0,195.0,0.0,0.0,0.0,0.600204646587372,0.0,0.0,2.28942847251892,0.0,0.0,4.41421365737915,6.0,1.0,0.0,1.95710682868958,0.0,5.0,0.0,2.0,1.56066012382507,6.0,2.0,5.65685415267944,0.728553414344788,4.0,5.154700756073,0.0,0.0,0.0,0.0,0.0,0.0,2.64273452758789,0.00322314188815653,0.0,0.5,-0.000661304569803178,2.48803377151489,6.0,0.0,0.0,2.0,2,0.0,-0.00161157094407827,2.22222232818604,1.33333337306976,265.777587890625,0.000661304569803178,3.0,0.0,0.0,249.354232788086,0.353553384542465,0.0,0.0,0.0,0.0,0.0,258.468414306641,0.0,0.0,0.0,142.002975463867,0.125,1.33333337306976,0.0,29.0,0.0,0.0 -InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,2.0,0.0,0.0,0.0,0.433012694120407,0.0,1.0,0.0,0.288675129413605,1.0,2.0,0.0,26.0,0.227670907974243,0.333333343267441,0.176776692271233,0.0,29.0,195.020004272461,0.0589255653321743,0.0,0.0,0.524207830429077,0.0,0.0,0.0,0.0,0.0,3.8998122215271,7.13445711135864,0.0,0.0,2.20517730712891,0.0,6.99655437469482,0.81649661064148,0.0,1.62030005455017,8.21792888641357,2.0,1.0,0.901708245277405,2.33209204673767,4.40577745437622,0.495812296867371,0.0,0.0,0.0,0.117851130664349,1.0,2.8938467502594,0.239799708127975,0.0,0.5,-0.177006289362907,2.38962864875793,4.16666650772095,0.0,0.0,0.0,0,0.0,0.0592698305845261,1.63265311717987,1.64384686946869,207.107940673828,-0.00216339901089668,0.979591846466064,0.0,1.0,214.032730102539,0.20412415266037,0.0,0.0,1.12993609905243,0.0,0.0,240.170623779297,0.5,0.288675129413605,26.0300006866455,58.1336135864258,0.0,0.40824830532074,0.0,26.0,1.41421353816986,0.144337564706802 -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%2C1-4H3,26.0,1.32377338409424,1240.61547851562,0.157134845852852,3.24797606468201,,4.0,4.310142993927,0.673540234565735,,4.0,0.136082768440247,84.0,0.612214744091034,0.5,0.859746098518372,1.0,347.0,1422.05004882812,0.020833333954215,0.95635324716568,0.0,0.865444719791412,0.0402469076216221,0.0,0.773526012897491,0.0,0.0,12.1161212921143,22.4578647613525,3.53277564048767,0.0,6.24940156936646,2.0,21.989107131958,4.28463840484619,0.0,4.05671739578247,25.6570148468018,3.0,3.97737908363342,2.75565338134766,30.3721370697021,14.0875759124756,1.8116819858551,0.0,0.0,29.649133682251,1.16205608844757,0.0,9.26107978820801,0.708250761032104,0.0,1.0,-0.404155343770981,6.94907760620117,17.0526313781738,0.621584832668304,5.0,0.0,0,,-0.0678271874785423,9.83364868164062,5.71924829483032,978.4990234375,0.195240318775177,5.47919130325317,0.338327020406723,1.0,1075.9560546875,0.28673329949379,4.0,-0.0913306251168251,4.56478214263916,,0.0,1364.93688964844,5.32817316055298,3.42327094078064,48.9500007629395,1439.69506835938,0.0240562614053488,1.85495853424072,2.07142686843872,806.0,7.54479265213013,0.0555555559694767 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,13.0,0.582466721534729,244.188049316406,0.107038088142872,1.58155786991119,,0.0,1.48758697509766,0.70412415266037,,0.0,0.16666667163372,50.0,0.340352326631546,0.428571432828903,0.295987874269485,1.0,113.0,146.039993286133,0.0277777779847383,0.248114690184593,0.650697648525238,0.707450389862061,0.0284601077437401,0.0,0.0,1.0,0.0,5.55870962142944,13.6833953857422,0.333333343267441,,2.93449974060059,4.0,12.6052093505859,0.0,1.0,1.96649312973022,16.1031150817871,0.0,0.0,1.23998939990997,15.3249225616455,8.26758480072021,0.674605369567871,0.0,,10.1587371826172,0.408430278301239,0.0,5.23638200759888,0.194561034440994,0.0,0.75,-0.0550956837832928,4.43307065963745,9.09090900421143,0.167441725730896,5.0,0.0,0,,-0.0229310318827629,4.13265323638916,3.41157078742981,428.495727539062,0.00309319095686078,2.5,0.047724973410368,0.0,472.4013671875,0.208028450608253,2.0,0.0194506403058767,2.26314687728882,,0.0,582.686279296875,4.88359355926514,1.55943465232849,51.2099990844727,482.127716064453,0.0124225998297334,1.53323936462402,1.06115663051605,162.0,6.59753942489624,0.0833333358168602 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,7.0,0.144337564706802,118.681030273438,0.0721687823534012,0.594861328601837,,1.0,0.492799282073975,0.20412415266037,,1.0,0.0,34.0,0.253933906555176,0.400000005960464,0.253933906555176,1.0,60.0,268.0,0.0320750139653683,0.169289261102676,0.0,0.843566119670868,0.0226804614067078,0.0,0.0,0.0,0.0,5.09385824203491,8.0,0.0,,2.97134375572205,5.0,8.0,2.00414514541626,0.0,1.83915197849274,9.0,1.0,0.5,1.25107300281525,7.0,5.81999111175537,0.713712811470032,,,3.0,0.407100260257721,0.0,3.9318516254425,0.00121357454918325,0.0,0.666666686534882,-0.000279268540907651,2.91228413581848,6.125,0.123928338289261,5.0,0.0,0,,-0.000278649618849158,3.11111116409302,2.30209517478943,380.579162597656,-4.63812102680095e-05,1.79999995231628,0.0453609228134155,1.0,395.764465332031,0.117851130664349,1.0,-2.44767352342024e-06,1.59538793563843,,0.0,444.308013916016,7.73231601715088,1.10517168045044,0.0,321.839263916016,0.0,0.492799282073975,0.348461717367172,64.0,3.96540641784668,0.102062076330185 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,4.0,0.0,96.9955673217773,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,22.0,0.0,0.5,0.0,0.0,54.0,282.010009765625,0.0,0.0,0.0,0.871453404426575,0.0,0.0,0.0,2.0,0.0,4.7232346534729,7.77446889877319,0.0,0.0,2.67316436767578,0.0,6.33209180831909,1.91925978660583,0.0,1.39193475246429,5.33209180831909,2.0,0.0,0.698135018348694,4.33209180831909,5.5355339050293,0.359053403139114,0.0,0.0,3.33209204673767,0.170555755496025,0.0,3.41421365737915,0.0898816660046577,0.0,1.0,-0.0312512777745724,2.06066012382507,7.0,0.0527046285569668,2.0,0.0,0,1.0,-0.0216246005147696,6.0,1.20710682868958,251.791549682617,0.00188035704195499,6.0,0.0,2.0,227.925369262695,0.0,0.0,0.0119093786925077,0.676776707172394,0.0,0.0,188.574081420898,5.67623996734619,0.353553384542465,20.2299995422363,142.990936279297,0.0,0.0,0.176776692271233,56.0,0.0,0.0 -InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,5.0,0.144337564706802,174.441711425781,0.0721687823534012,0.654647946357727,1.0,0.0,0.348461717367172,0.20412415266037,0.0,6.0,0.0,34.0,0.335410207509995,0.999000012874603,0.522057831287384,0.0,-1179869184.0,369.029998779297,0.079056940972805,0.291087687015533,0.0,,0.0559016987681389,0.0,0.0,0.0,0.0,7.04849243164062,24.7854957580566,0.0,1.0,3.75046706199646,0.0,10.4502935409546,0.0,0.0,2.61569428443909,11.4502935409546,4.0,0.0,1.76845729351044,7.44227266311646,5.81999111175537,1.36479914188385,0.0,0.0,7.90347480773926,0.569774031639099,0.0,3.9318516254425,0.141942262649536,0.0,999.0009765625,-0.0716133192181587,2.93915748596191,9.0,0.291087687015533,0.0,0.0,0,0.0,-0.044579342007637,4.83950614929199,2.17166829109192,409.889038085938,0.0684031695127487,2.88000011444092,0.12677313387394,2.0,418.554473876953,0.15811388194561,0.0,-0.0171613190323114,1.70728635787964,0.0,0.0,471.319366455078,7.38313722610474,0.696923434734344,3.24000000953674,252.324783325195,0.0,0.433012694120407,0.348461717367172,8000000000.0,0.0,0.102062076330185 -InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.105409257113934,0.333333343267441,0.0,0.0,19.0,149.020004272461,0.0,0.0,0.0,0.762305915355682,0.0,0.0,0.0,0.0,0.0,3.30902099609375,6.13445711135864,0.0,0.0,1.65204572677612,0.0,4.49827718734741,0.5,0.0,1.0847235918045,4.8303689956665,2.0,1.0,0.34111151099205,2.719651222229,4.28445720672607,0.0,1.0,0.0,0.0,0.0,1.0,2.27005553245544,0.11703085154295,0.0,0.5,-0.0255871210247278,1.80209517478943,5.0,0.0,0.0,0.0,0,1.0,-0.0567383207380772,2.25,0.81649661064148,135.562606811523,0.0238100159913301,4.0,0.0,1.0,119.192932128906,0.182574182748795,0.0,0.0,0.0,0.0,0.0,103.070640563965,0.0,0.0,46.25,42.2271041870117,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,5.0,0.0,185.932998657227,0.0,0.333333343267441,0.0,4.0,0.666666686534882,0.81649661064148,0.0,0.0,0.0,30.0,0.333333343267441,0.400000005960464,0.16666667163372,2.0,56.0,385.0,0.0,0.333333343267441,0.0,0.707610785961151,0.0,0.0,1.62865054607391,2.0,0.0,6.154700756073,8.0,0.333333343267441,0.0,2.91068363189697,0.0,7.0,3.26598644256592,0.0,2.48803377151489,8.0,4.0,4.0,0.75,5.0,6.56891393661499,0.333333343267441,0.0,0.0,4.0,0.333333343267441,0.0,3.62589764595032,0.00670999940484762,0.0,0.666666686534882,-0.00372301391325891,3.3650438785553,8.0,0.0,2.0,2.0,0,0.0,0.00121886190026999,3.9375,1.32136726379395,387.452789306641,0.000971426081378013,7.19999980926514,0.0,0.0,369.910003662109,0.577350258827209,0.0,-0.0045738616026938,0.666666686534882,0.0,0.0,381.741851806641,1.0,0.666666686534882,0.0,248.440658569336,0.0,0.577350258827209,0.0,74.0,2.82842707633972,0.0 -InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,13.0,0.111111111938953,259.969329833984,0.222222223877907,2.17273211479187,,0.0,3.37359476089478,0.942809045314789,,0.0,0.333333343267441,48.0,0.92061972618103,0.400000005960464,0.738453805446625,0.0,80.0,106.040000915527,0.020833333954215,0.889094352722168,0.333333343267441,0.579173505306244,0.0658794566988945,0.0,0.0,0.0,0.0,6.31691455841064,26.9744453430176,3.30192732810974,0.0,3.23580765724182,2.0,14.5676584243774,0.0,0.0,2.56943154335022,23.1353168487549,0.0,0.0,1.73962295055389,30.6225395202637,7.72361469268799,0.841646730899811,0.0,0.0,16.4316291809082,0.51725047826767,0.0,4.60906076431274,0.181664764881134,0.0,0.666666686534882,-0.0240414384752512,4.380539894104,8.10000038146973,0.168355166912079,6.0,0.0,0,,-0.0577391237020493,2.93877553939819,3.42994904518127,558.199890136719,-0.0239803940057755,1.75,0.0309523809701204,0.0,620.203002929688,0.456426292657852,4.0,-0.0330932587385178,2.10210156440735,,0.0,803.541687011719,0.333333343267441,1.57683420181274,40.4599990844727,656.758361816406,0.123809523880482,2.15380668640137,0.601579308509827,111.0,5.65685415267944,0.0555555559694767 -InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,10.0,0.260110020637512,322.82080078125,0.142258897423744,1.21420383453369,,2.0,1.30219197273254,0.492799282073975,,1.0,0.0,44.0,0.328263133764267,0.5,0.43341326713562,1.0,92.0,439.010009765625,0.0277777779847383,0.39789667725563,0.0,0.818899035453796,0.0416666679084301,0.0,0.16666667163372,0.0,0.0,6.51650762557983,10.3599882125854,0.5,,3.63202738761902,4.0,10.3323707580566,3.11784672737122,0.0,2.39980983734131,12.498556137085,3.0,1.54438960552216,1.39897406101227,10.3323707580566,7.39734125137329,0.959148287773132,,,7.33237028121948,0.535475373268127,0.0,4.8256983757019,0.0506902299821377,0.0,1.0,-0.025633567944169,3.92647814750671,8.10000038146973,0.255924791097641,5.0,0.0,0,,-0.00412892922759056,4.0,2.7419216632843,519.255737304688,0.0080105010420084,2.65088748931885,0.0706728920340538,0.0,551.062561035156,0.25,2.0,-0.00626318762078881,2.23016285896301,,0.0,654.420471191406,4.32963848114014,1.4678041934967,12.0299997329712,529.602111816406,0.0,0.777317047119141,0.788948774337769,124.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,17.0,0.657361328601837,668.157836914062,0.0,0.98559856414795,0.0,2.0,0.696923434734344,0.577350258827209,2.0,10.0,0.0,70.0,0.16666667163372,0.466666668653488,0.201184466481209,0.0,388.0,1543.0400390625,0.0,0.142258897423744,0.090909093618393,0.50250244140625,0.0,0.0,0.0666666701436043,0.0,0.852802872657776,11.7040605545044,21.0978755950928,0.111111111938953,0.0,7.01516723632812,0.0,18.9925518035889,3.19239592552185,2.0,4.23136281967163,21.5414905548096,4.0,0.666666686534882,2.62245202064514,18.9925518035889,13.6399822235107,1.71209478378296,0.0,0.0,17.9925518035889,1.00230050086975,0.0,8.70190715789795,0.53695148229599,0.0,0.875,-0.333634793758392,6.48636436462402,18.0,0.620345115661621,0.0,2.0,0,0.0,0.117190361022949,13.4320983886719,4.20679569244385,746.705932617188,-0.0435490682721138,13.2871971130371,0.376150250434875,8.0,741.867126464844,0.117851130664349,0.0,-0.00943206343799829,2.96697902679443,2.0,0.0,762.90283203125,12.6958742141724,1.56472265720367,52.5999984741211,721.759643554688,0.0,0.81649661064148,1.01803767681122,891.0,5.08435297012329,0.0 -InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,2.0,0.0,10.7764472961426,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,16.0200004577637,0.0,0.0,0.0,0.655431747436523,0.0,0.0,0.0,0.0,0.0,2.60153388977051,5.71997594833374,0.0,0.0,1.15432035923004,0.0,4.33237028121948,0.0,0.0,0.493004471063614,3.33237051963806,0.0,0.0,0.15811388194561,2.33237051963806,4.12132024765015,0.0353553406894207,0.0,0.0,1.35998809337616,0.0,0.0,2.41421365737915,0.231628805398941,0.0,1.0,-0.0080125154927373,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.100561283528805,4.0,0.70710676908493,88.4239807128906,-0.0751581862568855,4.0,0.0,1.0,75.6592254638672,0.0,0.0,0.0679175853729248,0.353553384542465,0.0,0.0,54.120532989502,2.38110160827637,0.0,47.5800018310547,29.114709854126,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,16.0,1.64162373542786,285.347045898438,0.617830872535706,3.5809805393219,0.0,0.0,5.53957986831665,0.93403172492981,0.0,5.0,0.19245009124279,66.0,1.51740801334381,0.400000005960464,2.68967580795288,0.0,101.0,619.010009765625,0.232307806611061,3.83268976211548,0.0,0.372053116559982,0.503899335861206,0.0,0.0,0.0,0.0,6.75318336486816,11.7744693756104,5.29611921310425,0.0,4.86395740509033,0.0,13.3320922851562,0.0,0.0,4.70677804946899,20.6641845703125,0.0,0.0,3.94280910491943,17.3283672332764,7.42228507995605,3.64862942695618,0.0,0.0,5.66418409347534,3.05985927581787,4.0,5.32649993896484,0.117957569658756,0.0,0.666666686534882,-0.025341572239995,5.2898383140564,6.50887584686279,1.95335066318512,1.0,1.0,0,0.0,-0.0262378212064505,2.02500009536743,4.69813776016235,735.814514160156,-0.00696497270837426,0.816326558589935,1.23965048789978,5.0,905.466735839844,0.764964818954468,0.0,-0.000417841045418754,4.19731521606445,1.0,0.0,1353.38110351562,4.35275268554688,3.73612689971924,17.0699996948242,1026.94812011719,0.0680413842201233,2.16212153434753,2.39275622367859,126.0,13.6409406661987,0.247193872928619 -InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,11.0,0.328532844781876,231.102996826172,0.131445854902267,1.52280783653259,,0.0,1.98179233074188,0.788675129413605,,0.0,0.16666667163372,46.0,0.387792229652405,0.400000005960464,0.413243144750595,0.0,80.0,106.040000915527,0.0277777779847383,0.394697576761246,0.5,0.607046842575073,0.043919637799263,0.0,0.0,0.0,0.0,5.70700454711914,19.6216793060303,0.5,,2.97706913948059,4.0,13.2248544692993,0.0,0.0,2.17341661453247,18.6744976043701,0.0,0.0,1.25411629676819,16.5642127990723,7.56047773361206,0.774217426776886,0.0,,12.8885631561279,0.444135636091232,0.0,4.69837713241577,0.0840796306729317,0.0,0.666666686534882,-0.00257960730232298,4.27587413787842,8.10000038146973,0.147373199462891,6.0,0.0,0,,-0.00837613362818956,3.40828394889832,2.91976571083069,441.793731689453,-0.0256409123539925,2.28571438789368,0.0402064956724644,0.0,482.695373535156,0.300785630941391,2.0,-0.0334631837904453,2.08652830123901,,0.0,590.271484375,3.53277564048767,1.57210290431976,34.1399993896484,457.109893798828,0.0124225998297334,1.38960480690002,0.603098630905151,117.0,5.11154460906982,0.0833333358168602 -InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,14.0,0.336287319660187,300.232696533203,0.175366476178169,2.02068448066711,,0.0,2.72215032577515,0.971404492855072,,0.0,0.333333343267441,52.0,0.645722270011902,0.5,0.556003272533417,0.0,99.0,146.050003051758,0.0240562614053488,0.587847352027893,0.5,0.574429869651794,0.0519244112074375,0.0,0.0,0.0,0.0,6.20700454711914,20.98166847229,1.65096366405487,,3.18241095542908,3.0,14.3910398483276,0.0,0.0,2.37012577056885,21.0068683624268,0.0,0.0,1.52217960357666,22.3388557434082,8.43072128295898,0.804396867752075,1.0,,14.0547485351562,0.491932690143585,0.0,5.10906076431274,0.103906683623791,0.0,1.0,-0.00255766417831182,4.7717170715332,9.09090900421143,0.188189432024956,6.0,0.0,0,,-0.0188367776572704,3.59999990463257,3.58154726028442,527.329528808594,-0.0094991372898221,2.21453285217285,0.0505683682858944,0.0,586.346557617188,0.358800143003464,3.0,-0.050866961479187,2.19468545913696,,0.0,752.506042480469,1.65096366405487,1.74405467510223,60.1599998474121,629.526062011719,0.0669770687818527,2.12630128860474,0.978095650672913,152.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,52.0200004577637,0.0,0.0,0.0,0.652936279773712,0.0,0.0,0.0,1.0,0.0,2.47177743911743,5.13445711135864,0.0,0.0,1.03554916381836,0.0,3.719651222229,1.0,1.0,0.373668938875198,2.49827718734741,1.0,0.0,0.115470051765442,1.33209192752838,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0278645977377892,0.0,0.5,0.0015789350727573,1.0,4.0,0.0,0.0,0.0,0,1.0,-0.0120510468259454,3.0,0.5,73.0121459960938,-0.00346018653362989,4.0,0.0,0.0,56.7171516418457,0.0,0.0,0.0,0.0,0.0,0.0,35.2178611755371,0.0,0.0,32.5900001525879,14.790958404541,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,12.0,0.212378948926926,257.094512939453,0.184195280075073,1.83720648288727,,0.0,2.34755921363831,0.6910440325737,,0.0,0.117851130664349,46.0,0.476471155881882,0.400000005960464,0.50006091594696,1.0,80.0,135.029998779297,0.0240562614053488,0.527648627758026,0.25,0.564663052558899,0.0519244112074375,0.0,0.0,1.0,0.0,5.79875659942627,19.2616920471191,1.65096366405487,,3.05296468734741,3.0,12.6159210205078,0.0,1.0,2.2574245929718,17.8997497558594,0.0,0.0,1.35164141654968,17.5639343261719,7.56047773361206,0.800312936306,0.0,,12.674220085144,0.487526714801788,0.0,4.73638200759888,0.22220940887928,0.0,0.666666686534882,-0.068333700299263,4.06383609771729,8.10000038146973,0.152287214994431,5.0,0.0,0,,0.0103888707235456,3.40828394889832,3.14904141426086,493.759979248047,-0.0687914490699768,1.99111115932465,0.0286874156445265,0.0,543.41748046875,0.336865305900574,3.0,-0.0397771596908569,2.21913194656372,,0.0,679.777954101562,2.62074136734009,1.67126762866974,37.2999992370605,553.189270019531,0.0215165745466948,1.4182003736496,0.587806642055511,115.0,7.48569059371948,0.0680413842201233 -InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,8.0,0.301776707172394,324.249298095703,0.0,0.0,0.0,1.0,0.0,0.0,0.0,9.0,0.0,38.0,0.0,0.5,0.0,0.0,150.0,979.010009765625,0.0,0.0,0.0,0.598388195037842,0.0,0.0,0.0,0.0,0.0,7.94131135940552,11.3599882125854,0.0,0.0,5.11535501480103,0.0,10.1661853790283,2.17015647888184,0.0,3.26354885101318,9.16618537902832,2.0,0.0,2.05767750740051,8.16618537902832,8.3639612197876,1.2782210111618,1.0,0.0,7.16618537902832,0.778838753700256,0.0,5.41421365737915,0.0296331718564034,0.0,1.0,-0.0120891109108925,3.47487378120422,11.0,0.462333828210831,0.0,0.0,0,0.0,-0.00252518872730434,10.0,2.20710682868958,497.798522949219,-0.000196016044355929,10.0,0.264419376850128,8.0,470.896453857422,0.0,0.0,-6.19201682638959e-06,1.38388347625732,0.0,0.0,428.315948486328,13.1851243972778,0.853553414344788,26.0200004577637,378.086212158203,0.0,0.0,0.515165030956268,220.0,0.0,0.0 -InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,7.0,0.102062076330185,188.75129699707,0.0,0.348461717367172,0.0,1.0,0.246399641036987,0.288675129413605,0.0,4.0,0.0,32.0,0.117254346609116,0.428571432828903,0.082911342382431,0.0,85.0,412.010009765625,0.0,0.0586271733045578,0.0,0.745338261127472,0.0,0.0,0.142857149243355,0.0,0.0,5.9303412437439,9.77446937561035,0.0,0.0,3.45090413093567,0.0,8.33209228515625,3.37701892852783,0.0,2.17824625968933,8.66418361663818,1.0,0.63245552778244,1.27350127696991,7.66418409347534,7.11288404464722,0.671020090579987,0.0,0.0,5.33209180831909,0.339981645345688,1.0,4.30806064605713,0.094791166484356,1.0,0.75,-0.0441078767180443,3.009202003479,9.0,0.17838516831398,0.0,0.0,0,1.0,-0.00416907155886292,6.125,1.99740028381348,348.017974853516,0.000961046782322228,5.87755107879639,0.0416666679084301,5.0,333.520843505859,0.0912870913743973,0.0,-7.7647615398746e-05,0.946923434734344,0.0,0.0,320.554992675781,4.83240985870361,0.535074770450592,20.2299995422363,263.316528320312,0.0,0.492799282073975,0.348461717367172,110.0,2.64805960655212,0.0 -InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,11.0,0.489276707172394,498.20947265625,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.0,0.0,50.0,0.0,0.461538463830948,0.0,0.0,254.0,1582.01000976562,0.0,0.0,0.0,0.764281213283539,0.0,0.0,0.0,0.0,0.0,10.0626316070557,14.3599882125854,0.0,0.0,6.61535501480103,0.0,13.1661853790283,2.26892328262329,0.0,4.32420921325684,12.1661853790283,2.0,0.0,2.80767750740051,11.1661853790283,10.4852809906006,1.80855107307434,1.0,0.0,10.1661853790283,1.15383875370026,0.0,6.91421365737915,0.0296331718564034,0.0,0.857142865657806,-0.0120891109108925,4.5355339050293,14.0,0.727498888969421,0.0,0.0,0,0.0,-0.00252518872730434,13.0,2.95710682868958,672.7998046875,-0.000196016044355929,13.0909090042114,0.451919376850128,11.0,645.845764160156,0.0,0.0,-6.19201682638959e-06,1.91421353816986,0.0,0.0,603.118774414062,19.1782283782959,1.22855341434479,26.0200004577637,552.595642089844,0.0,0.0,0.780330061912537,455.0,0.0,0.0 -InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,20.0,1.21756958961487,720.509521484375,0.179206877946854,2.2657356262207,,0.0,2.58970403671265,0.90824830532074,,0.0,0.16666667163372,78.0,0.415133714675903,0.5,0.450136780738831,0.0,259.0,436.040008544922,0.0598527938127518,0.434214740991592,0.5,0.866321802139282,0.0368574000895023,0.0,0.0,0.0,0.333333343267441,8.36811065673828,18.6833953857422,0.965489387512207,0.0,4.72905445098877,9.0,18.9373016357422,0.0,0.0,3.16612553596497,25.0993919372559,0.0,0.0,2.02644681930542,22.989107131958,11.3804693222046,1.26051509380341,0.0,0.0,17.1587371826172,0.80852085351944,0.0,7.75402021408081,0.17431016266346,0.0,1.0,-0.0481340959668159,6.76456069946289,12.4567470550537,0.321238815784454,12.0,0.0,0,,-0.0235756859183311,6.07438039779663,5.22563219070435,776.751037597656,-0.00190581427887082,3.76923084259033,0.172450825572014,0.0,870.105224609375,0.247886165976524,3.0,-0.0435391068458557,3.9848473072052,,0.0,1105.35046386719,11.3306121826172,3.10964512825012,43.3699989318848,984.257629394531,0.0124225998297334,1.85349261760712,1.85924303531647,489.0,10.1704950332642,0.185395404696465 -InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,0.0,24.9295864105225,0.0,1.0,0.0,2.0,0.0,1.20710682868958,0.0,1.0,0.0,28.0,0.626202881336212,0.5,0.272406101226807,0.0,34.0,214.009994506836,0.0,0.0,0.0,0.768234312534332,0.0,0.0,0.908560276031494,0.0,0.0,4.73167085647583,7.77446889877319,0.0,0.0,2.32294201850891,0.0,6.33209180831909,3.30192732810974,0.0,1.77174508571625,8.99627590179443,2.0,0.0,0.999393343925476,6.66418409347534,5.91421365737915,0.102062076330185,0.0,0.0,1.0,0.0,0.0,3.12132024765015,0.0844352319836617,1.0,1.0,-0.0301410686224699,2.87132024765015,7.0,0.0,0.0,0.0,0,1.0,-0.0126671520993114,2.34375,1.91421353816986,256.9697265625,0.000635935924947262,2.66666674613953,0.0,1.0,253.423736572266,0.525750935077667,0.0,-4.53322791145183e-05,0.25,0.0,0.079056940972805,292.965393066406,0.5,0.0,20.2299995422363,174.417388916016,0.0,1.70710682868958,0.0,44.0,0.0,0.0 -InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,2.0,0.0,22.8305397033691,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,205.009994506836,0.0,0.0,0.0,0.760971546173096,0.0,0.0,0.0,0.0,0.0,3.69867062568665,5.35998821258545,0.0,0.0,2.11535501480103,0.0,4.16618537902832,1.65096366405487,0.0,1.14222848415375,3.16618514060974,2.0,0.0,0.557677507400513,2.16618514060974,4.12132024765015,0.20412415266037,1.0,0.0,1.16618525981903,0.0,0.0,2.41421365737915,0.0296331718564034,0.0,1.0,-0.0120891099795699,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,-0.0025251773186028,4.0,0.70710676908493,156.73908996582,-0.000195963642909192,4.0,0.0,2.0,132.316009521484,0.0,0.0,-6.33497484159307e-06,0.353553384542465,0.0,0.0,95.8805923461914,2.38110160827637,0.0,26.0200004577637,57.0459022521973,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,8.0,0.0833333358168602,115.925437927246,0.16666667163372,1.04044008255005,,0.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,1.76811492443085,0.25,1.20980381965637,0.0,54.0,88.0199966430664,0.0277777779847383,1.17874324321747,0.0,0.482112199068069,0.109108947217464,0.0,0.0,0.0,0.0,7.23732328414917,94.5161819458008,1.0,,3.79131126403809,4.0,19.3053512573242,0.0,0.0,3.12278246879578,32.6107025146484,0.0,0.0,2.73944735527039,73.8687896728516,5.98312759399414,1.00885248184204,0.0,,13.3053512573242,0.573866784572601,0.0,3.80453038215637,0.0329069122672081,0.0,0.333333343267441,-0.00684474408626556,3.23902487754822,6.125,0.218217894434929,6.0,0.0,0,,-0.0162376016378403,2.51999998092651,2.54033637046814,617.538330078125,0.00684474408626556,1.48760330677032,0.107142858207226,0.0,659.08349609375,0.566946685314178,2.0,-0.000215855310671031,1.50166130065918,,0.0,781.005126953125,3.96540641784668,1.02437734603882,0.0,546.616271972656,0.321428567171097,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,12.0,0.0,0.5,0.0,0.0,9.0,4.03000020980835,0.0,0.0,0.0,0.50368195772171,0.0,0.0,0.0,0.0,0.0,8.1837387084961,335.915985107422,0.0,0.0,4.39155054092407,0.0,31.6977596282959,0.0,0.0,11.1346120834351,334.915985107422,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.0,1.73205077648163,0.031667448580265,0.0,1.0,-0.0237505864351988,1.73205077648163,4.0,0.0,0.0,0.0,0,0.0,0.00791686214506626,1.33333337306976,0.0,848.63427734375,0.0,,0.0,0.0,724.84375,9.41046524047852,0.0,0.0,0.0,0.0,0.0,494.404205322266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0 -InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,0.497946888208389,0.333333343267441,0.0,0.0,24.0,34.0400009155273,0.0,0.0,0.0,0.534530937671661,0.0,0.0,0.0,0.0,0.0,4.29235076904297,22.559965133667,1.0,0.0,2.07158923149109,0.0,9.40175247192383,0.0,1.0,1.78220152854919,18.6679725646973,1.0,0.0,0.620096862316132,14.748517036438,5.154700756073,0.0,0.0,0.0,0.0,0.0,1.0,2.64273452758789,0.221600770950317,0.0,0.5,-0.0728827565908432,2.48803377151489,6.0,0.0,0.0,1.0,0,1.0,-0.110800169408321,2.22222232818604,1.33333337306976,243.511444091797,0.0728825405240059,3.0,0.0,0.0,232.625213623047,0.435703456401825,0.0,0.0,0.0,0.0,0.0,229.193252563477,0.0,0.0,44.0800018310547,118.14525604248,0.0829925015568733,1.33333337306976,0.0,29.0,0.0,0.0 -InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,7.0,0.0,106.41577911377,0.16666667163372,1.09341299533844,0.0,2.0,1.02022004127502,0.577350258827209,1.0,2.0,0.0,36.0,0.359116762876511,0.25,0.542609035968781,0.0,54.0,385.019989013672,0.0340206921100616,0.43643194437027,0.0,0.835808515548706,0.0680413842201233,0.0,0.25,0.0,0.0,5.47716236114502,9.13445663452148,0.5,0.0,3.14970850944519,0.0,8.99655437469482,1.41421353816986,0.0,2.41556549072266,11.660737991333,4.0,2.30940103530884,1.32820570468903,7.88583660125732,5.98312759399414,0.982658863067627,0.0,0.0,3.0,0.467015862464905,2.0,3.78769373893738,0.237268537282944,0.0,0.333333343267441,-0.104425899684429,3.37694931030273,6.125,0.219416096806526,0.0,0.0,0,0.0,-0.124974563717842,2.51999998092651,2.19858479499817,346.684783935547,0.101698681712151,1.79999995231628,0.0,2.0,364.844573974609,0.333333343267441,0.0,0.00906751491129398,1.73736357688904,0.0,0.0,433.217864990234,0.5,0.971404492855072,21.2600002288818,296.664611816406,0.0,0.741581618785858,0.451184451580048,61.0,2.30940103530884,0.0833333358168602 -InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,6.0,0.0,373.756896972656,0.0,3.5355339050293,0.0,5.0,2.65165042877197,3.12132024765015,0.0,1.0,0.0,42.0,0.9112309217453,0.5,2.78838777542114,0.0,52.0,657.010009765625,0.0,1.90450417995453,0.0,0.966265261173248,0.0,0.0,3.29876971244812,0.0,0.0,7.28445720672607,9.35998821258545,0.0,0.0,3.49578189849854,0.0,8.16618537902832,2.5,0.0,4.72601795196533,13.498556137085,5.0,0.0,0.985945522785187,6.16618537902832,7.707106590271,1.3668464422226,1.0,0.0,9.49855613708496,0.0,0.0,3.70710682868958,0.0251940470188856,0.0,1.0,-0.00602218974381685,5.29809713363647,9.0,0.0,0.0,0.0,0,0.0,-0.00643761642277241,2.31952667236328,1.06066012382507,493.097991943359,-0.000122557787108235,8.0,0.0,1.0,513.050903320312,2.61113691329956,0.0,-1.46594538819045e-05,1.5909903049469,0.0,0.557677507400513,673.202880859375,0.0,0.0,26.0200004577637,352.305419921875,0.0,1.06066012382507,0.0,88.0,0.0,0.0 -InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,14.0,0.336787670850754,319.019897460938,0.164266422390938,1.93947446346283,,1.0,2.29637384414673,0.606493055820465,,0.0,0.117851130664349,50.0,0.392601042985916,0.5,0.415612012147903,1.0,101.0,251.029998779297,0.0240562614053488,0.392622888088226,0.16666667163372,0.876560807228088,0.0344681032001972,0.0,0.0,1.0,0.516397774219513,6.07311105728149,13.3234071731567,1.65096366405487,,3.09839057922363,3.0,12.3283681869507,0.961124539375305,1.0,2.04913735389709,15.6604595184326,0.0,1.04004192352295,1.33986151218414,16.7670211791992,8.26758480072021,0.767520546913147,0.0,,10.9925518035889,0.462006390094757,0.0,5.27438688278198,0.351640582084656,0.0,1.0,-0.154692515730858,4.23293828964233,9.09090900421143,0.165331438183784,5.0,0.0,0,,-0.0545608550310135,4.13265323638916,3.57280492782593,477.889282226562,0.0967643857002258,2.21453285217285,0.0492044426500797,0.0,527.120422363281,0.219700336456299,3.0,-0.113830149173737,2.45243382453918,,0.0,665.341796875,2.94168281555176,1.80933880805969,46.5299987792969,586.152709960938,0.0152145158499479,1.51372230052948,0.996030151844025,154.0,7.06555128097534,0.0680413842201233 -InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,14.0,0.350158929824829,400.731109619141,0.184195280075073,2.14705300331116,,1.0,2.6682186126709,0.594819009304047,,0.0,0.232307806611061,50.0,0.853322386741638,0.5,0.841634333133698,1.0,101.0,251.029998779297,0.0240562614053488,0.847014546394348,0.0,0.821414470672607,0.0620917864143848,0.0,0.0,1.0,0.0,6.837721824646,19.8472099304199,2.38110160827637,,3.55096817016602,3.0,13.6161994934082,1.15470051765442,0.0,2.53573107719421,18.7893104553223,1.0,1.88988161087036,1.84538280963898,20.6858596801758,8.26758480072021,0.96769803762436,0.0,,14.2243795394897,0.525134742259979,0.0,5.25321865081787,0.173288702964783,0.0,1.0,-0.121180921792984,4.31605911254883,9.09090900421143,0.207572743296623,5.0,0.0,0,,0.0598193369805813,4.13265323638916,3.53498530387878,610.031677246094,-0.042984988540411,2.21453285217285,0.0749108344316483,0.0,671.35546875,0.353213131427765,3.0,0.0484238862991333,2.47043418884277,,0.0,850.2587890625,2.70160007476807,1.68295919895172,32.5900001525879,756.562133789062,0.114106573164463,1.63774406909943,0.82509046792984,154.0,5.55315780639648,0.0680413842201233 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,10.0,0.0680413842201233,182.159240722656,0.20412415266037,1.55802857875824,,3.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.790402293205261,0.400000005960464,0.711787641048431,3.0,67.0,369.0,0.0240562614053488,0.838514804840088,0.0,0.550435662269592,0.0721687823534012,0.0,0.766309440135956,0.0,0.0,6.23205089569092,9.0,1.65096366405487,,3.23803377151489,3.0,9.0,3.47938084602356,0.0,2.58771324157715,12.0,3.0,4.44149208068848,1.66241073608398,10.0,6.85337114334106,0.891346037387848,0.0,,4.0,0.562731385231018,0.0,4.19837713241577,0.00474509876221418,0.0,0.666666686534882,-0.000931941729504615,3.87279200553894,7.11111116409302,0.186004236340523,3.0,0.0,0,,-0.00120459171012044,2.72222232818604,2.86036610603333,487.7451171875,-0.00050750479567796,1.70414197444916,0.0240562614053488,0.0,525.672973632812,0.455341815948486,3.0,-0.000665234925691038,1.81676292419434,,0.0,663.194458007812,1.65096366405487,1.33160018920898,0.0,510.820190429688,0.0833333358168602,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,7.0,0.0,179.935165405273,0.0,0.488641947507858,0.0,2.0,0.638071179389954,0.696923434734344,1.0,1.0,0.0,34.0,0.234708055853844,0.5,0.127031445503235,0.0,74.0,328.019989013672,0.0,0.135305806994438,0.0,0.785598278045654,0.0,0.0,0.721124768257141,1.0,0.5,5.88541078567505,10.5489377975464,0.333333343267441,0.0,2.95679569244385,0.0,8.99627590179443,2.21041893959045,2.0,2.22801089286804,10.7707452774048,3.0,2.57512259483337,0.725592255592346,8.66045951843262,7.27602100372314,0.307725459337234,0.0,0.0,5.33209180831909,0.198287114500999,1.0,4.16390228271484,0.272491365671158,0.0,1.0,-0.18455383181572,3.48461723327637,9.0,0.0680413842201233,1.0,1.0,1,0.0,0.077339380979538,4.83950614929199,1.93373966217041,322.956390380859,-0.0248608682304621,5.87755107879639,0.0,0.0,311.298675537109,0.456360816955566,0.0,-0.00335005484521389,0.821975290775299,1.0,0.0,320.116241455078,0.333333343267441,0.686886727809906,26.2999992370605,240.626846313477,0.0,0.78147441148758,0.235702261328697,104.0,2.37841415405273,0.0 -InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,7.0,0.216506347060204,217.366500854492,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,1.0,5.0,0.0,36.0,0.0589255653321743,0.5,0.0416666679084301,0.0,111.0,535.02001953125,0.0,0.0294627826660872,0.0,0.834520995616913,0.0,0.0,0.125,0.0,0.5,6.8520302772522,11.5489377975464,0.0,0.0,3.90403032302856,0.0,9.99627590179443,2.83101272583008,1.0,2.40070343017578,10.7707452774048,3.0,0.755928933620453,1.30321621894836,7.66418409347534,7.81999111175537,0.744736313819885,0.0,0.0,6.66418409347534,0.40160807967186,0.0,4.77005577087402,0.270854264497757,0.0,1.0,-0.165358111262321,3.59673547744751,10.0,0.180117547512054,0.0,1.0,0,0.0,0.0505840219557285,7.11111116409302,1.88502776622772,359.117279052734,-0.0157026406377554,9.14285755157471,0.0869001746177673,4.0,339.638153076172,0.0833333358168602,0.0,-0.00452675018459558,1.15613925457001,1.0,0.0,321.548858642578,5.67623996734619,0.692513883113861,26.2999992370605,262.498748779297,0.0,0.288675129413605,0.40129292011261,158.0,1.34123075008392,0.0 -InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,15.0,0.829344630241394,282.708404541016,0.096225045621395,2.0483078956604,,0.0,1.94267082214355,1.0,,0.0,0.333333343267441,56.0,0.379914999008179,0.428571432828903,0.32599276304245,0.0,126.0,124.059997558594,0.0277777779847383,0.261677622795105,1.30139529705048,0.52228045463562,0.0248451996594667,0.200000002980232,0.0,0.0,0.0,5.83682155609131,15.8178520202637,0.333333343267441,,2.99887752532959,4.0,14.5462341308594,0.0,0.0,2.03061723709106,19.5420475006104,0.0,0.0,1.27134621143341,18.321475982666,9.13782787322998,0.696064651012421,0.0,,12.9891061782837,0.407782405614853,0.0,5.60906076431274,0.114684239029884,0.0,0.75,0.00378092029131949,5.16289377212524,10.0833330154419,0.174396336078644,6.0,0.0,0,,-0.0181348770856857,4.296875,3.70211458206177,423.609893798828,0.00140373723115772,2.77777767181396,0.0627942606806755,0.0,473.367034912109,0.223606795072556,2.0,-0.0100824106484652,2.47831320762634,,0.0,599.397521972656,3.30192732810974,1.65307700634003,68.2799987792969,512.763977050781,0.0248451996594667,2.0808801651001,1.18122553825378,206.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,2.0,0.0,41.9482917785645,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,80.0199966430664,0.0,0.0,0.0,0.618754029273987,0.0,0.0,0.0,0.0,0.0,6.04924249649048,91.5161819458008,0.0,0.0,3.77746033668518,0.0,15.3053512573242,0.0,0.0,2.31751441955566,14.3053512573242,2.0,0.0,1.38873016834259,13.3053512573242,4.12132024765015,1.36370599269867,0.0,0.0,44.2580909729004,0.0,0.0,2.41421365737915,0.0603084452450275,0.0,1.0,-0.0199051816016436,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,0.00153926759958267,4.0,0.70710676908493,292.561614990234,-0.0289087221026421,4.0,0.0,1.0,246.932342529297,0.0,0.0,0.0171204134821892,0.353553384542465,0.0,0.0,177.120544433594,2.38110160827637,0.0,0.0,108.673385620117,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,9.0,0.235702261328697,168.444000244141,0.0589255653321743,1.05473780632019,0.0,1.0,1.04044008255005,0.5,0.0,0.0,0.16666667163372,40.0,0.331430196762085,0.400000005960464,0.274361073970795,1.0,69.0,184.020004272461,0.0248451996594667,0.180004492402077,0.0,0.964026391506195,0.0124225998297334,0.0,0.0,0.0,0.0,5.16486310958862,10.1344566345215,1.0,0.0,2.71453881263733,4.0,9.66446208953857,1.15470051765442,2.0,1.79207491874695,11.9965543746948,1.0,1.41421353816986,1.08684682846069,9.8303689956665,6.69023466110229,0.586622178554535,0.0,1.0,5.8303689956665,0.297068983316422,0.0,4.30453062057495,0.203130811452866,0.0,0.666666686534882,-0.0719456821680069,3.6421070098877,7.11111116409302,0.0854465588927269,3.0,1.0,0,0.0,-0.0165916122496128,3.23966932296753,2.59263896942139,382.354583740234,0.0193646661937237,2.0,0.034988209605217,0.0,407.981964111328,0.185395404696465,1.0,-0.0845097750425339,1.80083346366882,1.0,0.0,483.518951416016,3.30192732810974,1.25044357776642,29.9599990844727,368.545684814453,0.0340206921100616,1.04044008255005,0.451184451580048,88.0,4.29827976226807,0.102062076330185 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,20.0,0.0,0.0,0.0,0.0,20.0,101.01000213623,0.0,0.0,0.0,0.343233495950699,0.0,0.0,0.0,2.0,0.0,2.97716236114502,5.77446889877319,0.0,0.0,1.76595902442932,0.0,5.66418409347534,0.0,1.0,1.03125095367432,5.66418409347534,1.0,0.0,0.594819009304047,0.0,3.5355339050293,0.340206921100616,0.0,0.0,0.0,0.0,0.0,2.5,0.147537589073181,0.0,0.0,-0.0772636160254478,1.76776695251465,3.20000004768372,0.0,1.0,0.0,0,0.0,0.0034948168322444,1.44000005722046,1.25,156.441818237305,0.0,0.639999985694885,0.0,1.0,156.167953491211,0.0,0.0,0.0,0.883883476257324,0.0,0.0,155.737380981445,4.24264049530029,0.0,13.1400003433228,0.0,0.0,0.0,0.0,15.0,0.0,0.0 -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%2C1-2H3,25.0,1.43797993659973,1061.470703125,0.096225045621395,2.58874797821045,,2.0,2.9657027721405,0.804737865924835,2.0,6.0,0.235702261328697,88.0,0.483683466911316,0.466666668653488,0.522291541099548,2.0,430.0,1384.0400390625,0.0277777779847383,0.523720979690552,0.142857149243355,0.886453151702881,0.0277777779847383,0.0,0.0666666701436043,0.0,1.06904494762421,12.1850347518921,23.0978755950928,2.40685200691223,0.0,7.12942743301392,4.0,21.9925518035889,3.46459126472473,2.0,4.55629539489746,27.5414905548096,4.0,1.10981106758118,2.81839942932129,28.9851036071777,14.7946825027466,1.52746820449829,0.0,0.0,25.9851036071777,0.930149257183075,0.0,9.6850700378418,0.543782472610474,0.0,0.875,-0.37078720331192,7.62099123001099,18.0499992370605,0.532745957374573,4.0,2.0,0,0.0,0.163005366921425,10.6875,5.95201110839844,971.58056640625,-0.0435579419136047,7.02551031112671,0.290439277887344,4.0,1044.66137695312,0.25,2.0,0.0168890338391066,4.1870813369751,2.0,0.0,1260.17785644531,10.1442365646362,2.95102596282959,52.5999984741211,1249.57495117188,0.0277777779847383,2.04044008255005,2.1556191444397,1010.0,11.8791465759277,0.0833333358168602 -InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,15.0,0.706875443458557,382.135833740234,0.107038088142872,1.86607563495636,,1.0,1.84254634380341,0.606493055820465,,0.0,0.117851130664349,54.0,0.387538462877274,0.5,0.38329216837883,2.0,138.0,229.029998779297,0.0277777779847383,0.330900698900223,0.0,0.90891969203949,0.0277777779847383,0.0,0.0,0.0,0.5,6.57311105728149,13.9089260101318,1.31037068367004,,3.3614706993103,4.0,13.1624612808228,1.02220594882965,1.0,2.18073534965515,16.6048374176025,0.0,0.908560276031494,1.4350973367691,16.9928302764893,8.97469139099121,0.798697352409363,0.0,,11.660737991333,0.477908939123154,0.0,5.77438688278198,0.375940561294556,0.0,1.0,-0.224324896931648,4.57458591461182,10.0833330154419,0.203031122684479,4.0,1.0,0,,0.0857033133506775,4.88888883590698,3.91745018959045,525.747924804688,-0.035259522497654,2.77777767181396,0.0869697779417038,0.0,577.1376953125,0.20833332836628,2.0,0.0193642936646938,2.49884915351868,,0.0,717.514221191406,4.88359355926514,1.73876953125,50.0900001525879,638.136169433594,0.0138888889923692,1.58205497264862,1.1175240278244,210.0,8.04132747650146,0.0833333358168602 -InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,21.0,0.288675129413605,803.0888671875,0.0,3.60926818847656,0.0,3.0,3.96697902679443,0.818217873573303,3.0,3.0,0.235702261328697,66.0,0.327790975570679,0.5,0.409616678953171,0.0,177.0,660.070007324219,0.0,0.378075480461121,0.75,0.755017042160034,0.0,0.0,0.375,0.0,2.83482241630554,9.51802349090576,21.0068016052246,1.5,1.0,4.88291120529175,0.0,18.4873828887939,2.4594829082489,0.0,2.43217086791992,24.6404800415039,6.0,2.13413596153259,1.35116112232208,26.4799346923828,12.5520420074463,0.787681818008423,0.0,0.0,34.788459777832,0.351763039827347,0.0,7.57811594009399,0.890281796455383,0.0,1.0,-0.734475255012512,5.87522745132446,16.0,0.18606473505497,0.0,3.0,0,0.0,0.798027396202087,9.0740737915039,4.20324802398682,588.899108886719,-1.23931050300598,5.77777767181396,0.0559016987681389,0.0,621.6357421875,0.167705103754997,0.0,1.15104699134827,3.62589764595032,3.0,0.0,746.401611328125,0.5,1.56294882297516,82.1399993896484,811.123657226562,0.0279508493840694,1.88553214073181,1.12993609905243,456.0,2.83482241630554,0.0 -InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,16.0,0.382482409477234,336.720397949219,0.170103460550308,3.83925700187683,,0.0,5.20578670501709,2.00825381278992,,0.0,0.436886727809906,60.0,0.522438228130341,0.400000005960464,0.557991981506348,1.0,98.0,157.050003051758,0.0240562614053488,0.527409732341766,0.0,0.579577028751373,0.0350094325840473,0.0,0.0,0.0,0.0,5.82125902175903,18.3681640625,1.65096366405487,,3.03263783454895,3.0,14.4933252334595,0.0,0.0,2.22933149337769,25.747428894043,1.0,0.0,1.32074058055878,21.1528358459473,9.35337162017822,0.773996710777283,1.0,,20.3544292449951,0.431912183761597,0.0,5.40970230102539,0.34550267457962,0.0,0.666666686534882,-0.187499850988388,5.86802673339844,10.0833330154419,0.128793135285378,5.0,0.0,0,,0.0828855559229851,3.3950617313385,3.57036972045898,430.265991210938,-0.0453797727823257,2.49307489395142,0.0431502535939217,0.0,487.8076171875,0.352636516094208,3.0,-0.129949614405632,2.73935198783875,,0.0134987309575081,656.061096191406,1.65096366405487,2.07811546325684,26.0200004577637,561.957397460938,0.0549857392907143,2.55712699890137,0.709433674812317,183.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,14.0,0.196418553590775,465.261535644531,0.175366476178169,2.72335362434387,,0.0,2.77096581459045,0.993793487548828,,0.0,0.232307806611061,52.0,0.755504608154297,0.5,0.959639012813568,1.0,95.0,146.039993286133,0.0240562614053488,0.873608350753784,0.0,0.892047107219696,0.0665826052427292,0.0,0.0,0.0,0.0,6.94705104827881,27.559965133667,3.14734530448914,,3.59553408622742,3.0,15.4017524719238,0.0,1.0,2.81641101837158,23.8586921691895,0.0,0.0,1.73405861854553,24.755241394043,8.43072128295898,1.17951917648315,0.0,,27.9870414733887,0.547326564788818,0.0,5.10906076431274,0.152803882956505,0.0,1.0,-0.0610834360122681,4.80337953567505,9.09090900421143,0.312764346599579,5.0,1.0,0,,0.0195788647979498,3.59999990463257,3.35415959358215,667.420104980469,-0.0640997514128685,2.21453285217285,0.0364250354468822,0.0,742.136169433594,0.48071613907814,3.0,0.0484587363898754,2.6792049407959,,0.0,956.652099609375,1.65096366405487,1.46274888515472,44.0800018310547,825.273681640625,0.0633829906582832,1.83847367763519,1.04373681545258,150.0,6.83080291748047,0.0680413842201233 -InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,132.009994506836,0.0,0.0,0.0,0.583471715450287,0.0,0.0,0.0,0.0,0.0,2.99156379699707,4.35998821258545,0.0,0.0,1.61535501480103,0.0,3.16618514060974,1.41421353816986,0.0,0.788675129413605,2.16618514060974,2.0,0.0,0.288675129413605,1.16618525981903,3.41421365737915,0.0,1.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0296333432197571,0.0,0.5,-0.0120881423354149,1.0,4.0,0.0,0.0,0.0,0,0.0,-0.00252103852108121,3.0,0.5,106.089729309082,-0.000207490578759462,4.0,0.0,1.0,83.7223052978516,0.0,0.0,0.0,0.0,0.0,0.0,51.9660339355469,1.0,0.0,26.0200004577637,21.2611293792725,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,10.0,0.0680413842201233,164.402740478516,0.20412415266037,1.55802857875824,,1.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.752112150192261,0.400000005960464,0.588023960590363,1.0,67.0,184.020004272461,0.0240562614053488,0.627822995185852,0.0,0.59186589717865,0.0620917864143848,0.0,0.0,0.0,0.0,5.81315803527832,17.4872226715088,1.65096366405487,,3.02858734130859,3.0,11.2838296890259,1.04004192352295,0.0,2.3406867980957,16.5676593780518,1.0,1.65096366405487,1.56560659408569,16.5193958282471,6.85337114334106,0.746419429779053,0.0,,6.61592149734497,0.452038556337357,0.0,4.19837713241577,0.0804126188158989,0.0,0.666666686534882,-0.0270430836826563,3.87279200553894,7.11111116409302,0.142817467451096,5.0,0.0,0,,-0.00135584606323391,2.72222232818604,2.86036610603333,475.268951416016,0.00203238637186587,1.70414197444916,0.0272772368043661,0.0,516.411743164062,0.382536590099335,3.0,-0.0385079048573971,1.81676292419434,,0.0,646.012878417969,1.65096366405487,1.33160018920898,20.2299995422363,488.549041748047,0.0944911167025566,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,14.0,0.307529658079147,293.870300292969,0.175366476178169,2.5294976234436,,0.0,3.35758996009827,0.993793487548828,,0.0,0.232307806611061,52.0,0.398336470127106,0.400000005960464,0.402203172445297,0.0,89.0,179.050003051758,0.0240562614053488,0.395843178033829,0.94494080543518,0.727836012840271,0.0354054644703865,0.0,0.0,0.0,0.0,5.52032470703125,14.0433835983276,1.65096366405487,,2.83907103538513,3.0,12.7713947296143,0.0,0.0,2.00526142120361,17.767578125,0.0,0.0,1.19616663455963,17.2107582092285,8.43072128295898,0.686696887016296,1.0,,13.9017562866211,0.404188603162766,0.0,5.10906076431274,0.141830280423164,0.0,0.666666686534882,0.00111918337643147,4.80337953567505,9.09090900421143,0.114351935684681,6.0,0.0,0,,-0.0298900306224823,3.59999990463257,3.37654876708984,444.764465332031,-0.0702929496765137,2.21453285217285,0.0311635658144951,0.0,495.660827636719,0.262592285871506,3.0,-0.0121892811730504,2.50549149513245,,0.0,639.095947265625,1.65096366405487,1.89818668365479,80.3899993896484,539.649047851562,0.0274249538779259,1.85140001773834,0.653482377529144,148.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,88.0199966430664,0.0,0.0,0.0,0.457694292068481,0.0,0.0,0.0,0.0,0.0,2.43877744674683,5.13445711135864,0.0,0.0,1.22447609901428,0.0,3.49827718734741,0.0,0.0,0.512281954288483,2.49827718734741,2.0,0.0,0.129099443554878,1.55346596240997,3.41421365737915,0.0,1.0,0.0,0.0,0.0,0.0,1.91421353816986,0.127010121941566,0.0,0.5,-0.0337489172816277,1.0,4.0,0.0,0.0,0.0,0,1.0,-0.0580213516950607,3.0,0.5,81.9915924072266,0.0282652117311954,4.0,0.0,0.0,65.1293182373047,0.0,0.0,0.0,0.0,0.0,0.0,39.5169258117676,1.0,0.0,46.25,15.3223676681519,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,11.0,0.48041707277298,446.368988037109,0.0721687823534012,1.26549184322357,,2.0,1.50829112529755,1.76478433609009,,2.0,0.0,56.0,0.693022906780243,0.428571432828903,0.604349613189697,1.0,133.0,652.010009765625,0.0320750139653683,0.625695884227753,0.0,0.762894749641418,0.0226804614067078,0.0,0.5,0.0,0.0,7.74817848205566,12.7744693756104,0.0,,4.34139728546143,5.0,12.3320922851562,3.10599422454834,0.0,3.79803276062012,16.9962768554688,2.0,0.5,1.86830317974091,11.3320922851562,9.02709770202637,1.09491646289825,0.0,,8.33209228515625,0.803800761699677,0.0,5.57829809188843,0.0722743794322014,0.0,0.75,-0.0152219869196415,5.60337114334106,10.0833330154419,0.352963477373123,5.0,0.0,0,,-0.0169625096023083,4.296875,3.02733063697815,637.036560058594,-0.00777191715314984,4.59183692932129,0.177594408392906,2.0,681.915161132812,1.01123905181885,1.0,0.00241629546508193,2.11295175552368,,0.15811388194561,836.765686035156,9.56307411193848,1.77733075618744,20.2299995422363,620.172973632812,0.0,1.18301272392273,0.823749899864197,217.0,4.44554471969604,0.102062076330185 -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%2C1-2H3,15.0,0.47052201628685,552.829406738281,0.0,0.813052535057068,0.0,2.0,0.977283895015717,0.577350258827209,2.0,6.0,0.0,62.0,0.12359693646431,0.461538463830948,0.115174010396004,0.0,288.0,985.039978027344,0.0,0.104120783507824,0.200000002980232,0.664256989955902,0.0,0.0,0.0769230797886848,2.0,1.26491105556488,10.0303344726562,19.0978755950928,0.333333343267441,0.0,5.71874380111694,0.0,16.9925518035889,3.26492476463318,2.0,3.3754346370697,19.5414905548096,4.0,0.63245552778244,1.83992266654968,17.6567363739014,12.2257680892944,0.866504967212677,0.0,0.0,16.6567363739014,0.458305925130844,0.0,7.70190715789795,0.547123789787292,0.0,0.857142865657806,-0.360617637634277,5.77925729751587,16.0,0.263675808906555,2.0,2.0,0,0.0,0.186753869056702,11.484375,3.75321888923645,628.878173828125,-0.0341979824006557,11.324444770813,0.106891006231308,4.0,623.559692382812,0.096225045621395,0.0,-0.317960739135742,2.34330940246582,2.0,0.0,643.445922851562,6.99169063568115,1.63796746730804,52.5999984741211,599.980285644531,0.0,0.81649661064148,1.03950572013855,590.0,5.05460739135742,0.0 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,18.0,0.640165030956268,609.612976074219,0.0,2.03033018112183,0.0,3.0,1.88832521438599,0.926776707172394,3.0,9.0,0.0,68.0,0.290619105100632,0.5,0.3820461332798,0.0,236.0,1577.05004882812,0.0,0.367020457983017,0.0,0.700260043144226,0.0,0.0,0.300000011920929,0.0,1.5,11.6681098937988,25.7482891082764,0.0,0.0,7.08333921432495,0.0,26.7372817993164,5.55088710784912,0.0,4.42542695999146,28.3796081542969,6.0,0.0,2.61653876304626,26.721622467041,12.9852809906006,1.3947879076004,0.0,0.0,26.721622467041,0.883842825889587,0.0,8.18198013305664,0.550389409065247,0.0,1.0,-0.579319775104523,6.1819806098938,17.0,0.607617795467377,0.0,0.0,0,0.0,0.583196222782135,11.1111106872559,4.15165042877197,580.131408691406,-0.310027956962585,9.67901229858398,0.286433756351471,6.0,571.311096191406,0.182665541768074,0.0,-0.000262431451119483,2.78033018112183,1.0,0.0186432246118784,599.830810546875,8.99300861358643,1.81066012382507,54.5699996948242,601.969177246094,0.0,1.43566012382507,1.46783006191254,616.0,0.0,0.0 -InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,10.0,0.450523793697357,316.722625732422,0.0721687823534012,0.61237245798111,,1.0,0.649519026279449,0.20412415266037,,3.0,0.0,46.0,0.126679942011833,0.5,0.157617628574371,0.0,135.0,515.010009765625,0.0320750139653683,0.147793263196945,0.0,0.927399158477783,0.0130945695564151,0.0,0.0,0.0,0.0,6.91631984710693,11.7744693756104,0.0,,4.11058950424194,5.0,11.6641836166382,1.9369683265686,0.0,2.51506757736206,12.9962759017944,2.0,0.200000002980232,1.50982487201691,10.9962759017944,7.94131135940552,0.851077735424042,0.0,,7.66418409347534,0.516910076141357,0.0,5.43185186386108,0.142325967550278,0.0,1.0,-0.0705810636281967,3.99981784820557,9.09090900421143,0.228993713855743,6.0,0.0,0,,-0.0114163802936673,5.625,2.94067072868347,498.759460449219,0.00818302296102047,3.78698229789734,0.117089278995991,2.0,514.868774414062,0.0680413842201233,1.0,0.00234811566770077,2.15882754325867,,0.0,567.427673339844,10.0198783874512,1.57320654392242,9.22999954223633,466.389068603516,0.0,0.433012694120407,0.78147441148758,182.0,3.94154000282288,0.102062076330185 -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%29,18.0,0.735593199729919,714.386352539062,0.184195280075073,2.31010174751282,,2.0,3.23732423782349,1.24456429481506,,0.0,0.402368932962418,66.0,1.16583096981049,0.5,0.832568526268005,0.0,170.0,394.049987792969,0.0240562614053488,0.961604595184326,0.0,0.942065834999084,0.0653127580881119,0.0,0.5,0.0,0.0,9.34147834777832,30.9199523925781,2.40685200691223,1.0,4.66078186035156,3.0,19.0664920806885,1.12924325466156,0.0,3.71904253959656,28.6062393188477,0.0,1.8685519695282,2.27131295204163,35.3469047546387,10.7151784896851,1.06239056587219,0.0,0.0,19.508487701416,0.713097870349884,0.0,6.50290775299072,0.263285994529724,0.0,1.0,-0.211180791258812,6.09064865112305,12.0714282989502,0.335849225521088,6.0,1.0,0,,0.164931923151016,5.18559551239014,4.54996919631958,851.107299804688,-0.107838593423367,3.59183669090271,0.168016538023949,0.0,937.197570800781,0.670190572738647,3.0,0.0185884088277817,2.67107915878296,,0.0,1199.36389160156,1.65096366405487,2.12895488739014,35.8300018310547,1064.66394042969,0.151864215731621,2.66405010223389,1.23252642154694,321.0,6.4474196434021,0.0680413842201233 -InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,9.0,0.117851130664349,173.076263427734,0.142258897423744,0.937443673610687,0.0,2.0,1.06903564929962,0.492799282073975,0.0,1.0,0.0,40.0,0.387668341398239,0.5,0.32911679148674,1.0,77.0,328.010009765625,0.0215165745466948,0.320374995470047,0.0,0.833133399486542,0.0367310903966427,0.0,0.16666667163372,0.0,0.0,5.88637113571167,9.35998821258545,0.333333343267441,0.0,3.24182462692261,3.0,9.33237075805664,2.91253972053528,1.0,2.16138195991516,11.498556137085,2.0,1.59054148197174,1.38086748123169,9.33237075805664,6.69023466110229,0.70757257938385,0.0,1.0,4.16618537902832,0.476322621107101,0.0,4.3256983757019,0.0781053677201271,0.0,1.0,-0.0343853570520878,3.53414583206177,7.11111116409302,0.230735912919044,3.0,0.0,0,0.0,-0.00732326786965132,3.23966932296753,2.7127788066864,432.434173583984,0.000308536895317957,2.0,0.0304290316998959,1.0,456.961700439453,0.246950581669807,2.0,0.000299054809147492,1.73736357688904,0.0,0.0,544.679931640625,2.94168281555176,1.37377345561981,12.8900003433228,419.078277587891,0.0,0.901047587394714,0.686886727809906,90.0,5.18735837936401,0.0833333358168602 -InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,3.0,0.0,73.07763671875,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,139.020004272461,0.0,0.0,0.0,0.576988756656647,0.0,0.0,0.0,0.0,0.0,5.09621381759644,21.4255065917969,0.0,0.0,3.10356736183167,0.0,8.90347480773926,0.0,0.0,1.84100019931793,7.90347480773926,2.0,0.0,1.05178368091583,6.90347480773926,4.8284273147583,0.566946685314178,0.0,0.0,5.90347480773926,0.321428567171097,0.0,2.91421365737915,0.0883312448859215,0.0,0.666666686534882,-0.0346587747335434,1.70710682868958,6.0,0.0,0.0,0.0,0,0.0,-0.00149221054743975,5.0,0.95710676908493,256.993591308594,0.00894169975072145,5.33333349227905,0.0,2.0,226.553848266602,0.0,0.0,-0.0426734127104282,0.5,0.0,0.0,176.570053100586,3.96540641784668,0.25,0.0,124.445877075195,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,8.0,0.0,154.188095092773,0.530330061912537,3.87132024765015,0.0,4.0,4.15165042877197,2.41421365737915,1.0,2.0,0.0,48.0,1.40104758739471,0.5,2.34077024459839,0.0,56.0,553.010009765625,0.20412415266037,2.60828137397766,0.0,0.921335518360138,0.306186228990555,0.0,1.88988161087036,0.0,0.0,6.82246208190918,9.77446937561035,0.0,0.0,3.61535501480103,0.0,9.66418361663818,3.26598644256592,0.0,4.12144756317139,16.9925518035889,4.0,0.0,1.88171005249023,8.0,7.12132024765015,1.45207858085632,0.0,0.0,4.0,0.90824830532074,0.0,3.91421365737915,0.154891967773438,0.0,1.0,-0.0497996956110001,5.00520372390747,7.11111116409302,0.0,0.0,0.0,0,0.0,-0.0458194985985756,1.74222218990326,2.43566012382507,475.127197265625,0.0146049540489912,1.70414197444916,0.0,2.0,531.43994140625,1.69270539283752,0.0,0.00356825883500278,2.14904856681824,0.0,0.288675129413605,775.13916015625,1.0,1.20710682868958,9.22999954223633,403.101196289062,0.0,2.06066012382507,0.0,79.0,0.0,0.353553384542465 -InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,2.0,0.0,21.0899085998535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,176.020004272461,0.0,0.0,0.0,0.801336407661438,0.0,0.0,0.0,0.0,0.0,3.27602076530457,5.71997594833374,0.0,0.0,1.81649661064148,0.0,4.33237028121948,0.0,0.0,0.930903673171997,3.33237051963806,2.0,0.0,0.40824830532074,2.33237051963806,4.12132024765015,0.117851130664349,2.0,0.0,1.35998809337616,0.0,0.0,2.41421365737915,0.061121940612793,0.0,1.0,-0.0200450010597706,1.35355341434479,5.0,0.0,0.0,0.0,0,0.0,0.00138093659188598,4.0,0.70710676908493,149.694702148438,-0.029267393052578,4.0,0.0,1.0,126.857109069824,0.0,0.0,0.0173704866319895,0.353553384542465,0.0,0.0,91.5453491210938,2.38110160827637,0.0,52.0400009155273,53.8754463195801,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,18.0,0.868330419063568,394.561065673828,0.146608799695969,3.18600940704346,,0.0,3.51411080360413,1.20511829853058,,0.0,0.398974478244781,62.0,0.478860557079315,0.428571432828903,0.469695717096329,0.0,135.0,133.070007324219,0.0240562614053488,0.408507853746414,2.19557762145996,0.552248597145081,0.0322748608887196,0.200000002980232,0.0,0.0,0.0,6.20668458938599,17.592321395874,1.65096366405487,,3.13915109634399,3.0,15.8783264160156,0.0,0.0,2.18723678588867,22.2062301635742,0.0,0.0,1.36651206016541,22.5391273498535,10.0080718994141,0.779776215553284,0.0,,19.4236030578613,0.430139660835266,0.0,6.01974439620972,0.184786841273308,0.0,0.75,0.0112488958984613,5.70230436325073,11.0769233703613,0.186881586909294,6.0,0.0,0,,-0.0279140081256628,4.48148155212402,4.07534074783325,470.041442871094,-0.0653604194521904,2.72108840942383,0.0674854218959808,0.0,534.813110351562,0.278170645236969,3.0,-0.0164732709527016,3.05712747573853,,0.0,704.638000488281,1.65096366405487,1.92928433418274,88.5100021362305,640.5087890625,0.0398475527763367,2.486496925354,1.22185516357422,246.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,15.0,0.406526267528534,336.411285400391,0.164266422390938,2.42161870002747,,1.0,2.66466617584229,0.52578341960907,,0.0,0.19245009124279,50.0,0.429475396871567,0.5,0.478892982006073,1.0,97.0,251.029998779297,0.0240562614053488,0.424698114395142,0.25,0.839766204357147,0.0344681032001972,0.0,0.0,1.0,0.516397774219513,6.07311105728149,13.3234071731567,2.38110160827637,,3.10437345504761,3.0,12.3283681869507,0.961124539375305,1.0,2.015958070755,15.6604595184326,0.0,1.04004192352295,1.3770934343338,18.0991134643555,8.26758480072021,0.799119412899017,0.0,,12.7670211791992,0.425785154104233,0.0,5.29122352600098,0.355402946472168,0.0,1.0,-0.1446892619133,4.12667608261108,9.09090900421143,0.150117918848991,5.0,0.0,0,,-0.0412480942904949,4.13265323638916,3.68572473526001,482.715423583984,0.0059525347314775,1.9753086566925,0.0575552992522717,0.0,534.674194335938,0.198160603642464,3.0,-0.0751284211874008,2.70473051071167,,0.0,678.915405273438,3.14734530448914,1.62027525901794,46.5299987792969,622.16748046875,0.0318100564181805,1.63915002346039,0.786432921886444,150.0,6.23320865631104,0.0680413842201233 -InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,10.0,0.426776707172394,413.832092285156,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.0,0.0,46.0,0.0,0.5,0.0,0.0,216.0,1069.01000976562,0.0,0.0,0.0,0.597507238388062,0.0,0.0,0.0,0.0,0.0,9.01828098297119,13.3599882125854,0.0,0.0,5.78426694869995,0.0,12.1661853790283,2.24067330360413,0.0,3.73654103279114,11.1661853790283,1.0,0.0,2.39213347434998,10.1661853790283,9.7781744003296,1.51471710205078,0.0,0.0,9.16618537902832,0.946066737174988,0.0,6.41421365737915,0.09846381098032,0.0,1.0,-0.0162158533930779,4.1819806098938,13.0,0.580581843852997,0.0,0.0,0,0.0,-0.0282709784805775,12.0,2.70710682868958,577.542541503906,-0.00442190608009696,12.0,0.348033368587494,10.0,554.667053222656,0.0,0.0,-0.00031278096139431,1.73743689060211,0.0,0.0,516.010498046875,17.1586456298828,1.10355341434479,23.7900009155273,467.214233398438,0.0,0.0,0.691941738128662,364.0,0.0,0.0 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,0.235702261328697,126.101943969727,0.0589255653321743,1.05473780632019,,0.0,1.04044008255005,0.5,,0.0,0.16666667163372,40.0,0.189957499504089,0.400000005960464,0.16965363919735,0.0,69.0,124.029998779297,0.0320750139653683,0.12663833796978,0.5,0.487287044525146,0.0143443830311298,0.0,0.0,0.0,0.0,4.65046167373657,10.9089260101318,0.0,,2.49943876266479,5.0,10.2731170654297,0.0,0.0,1.59265899658203,12.7710237503052,0.0,0.0,0.967012107372284,10.660737991333,6.69023466110229,0.549710214138031,,,6.49455308914185,0.312413334846497,0.0,4.30453062057495,0.0571355521678925,0.0,0.666666686534882,0.000768145197071135,3.6421070098877,7.11111116409302,0.0692608058452606,6.0,0.0,0,,-0.0163359250873327,3.23966932296753,2.59263896942139,326.585784912109,-0.0120759401470423,2.0,0.0234242789447308,0.0,350.343994140625,0.111803397536278,1.0,-0.000895114382728934,1.80083346366882,,0.0,409.316162109375,6.08364343643188,1.25044357776642,34.1399993896484,301.99365234375,0.0124225998297334,1.04044008255005,0.451184451580048,88.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,9.0,0.0,57.6082992553711,0.0,1.63299322128296,0.0,3.0,0.40824830532074,1.33915197849274,0.0,0.0,0.696923434734344,34.0,1.42323648929596,0.5,0.490902841091156,0.0,41.0,305.010009765625,0.0,0.120601132512093,0.0,0.788205206394196,0.0,0.0,1.94416129589081,0.0,0.0,5.6019139289856,8.77446937561035,0.0,0.0,2.7056577205658,0.0,7.33209180831909,1.94196712970734,0.0,2.44656038284302,10.9962759017944,3.0,2.55577230453491,1.41644489765167,9.99627590179443,6.78445720672607,0.16666667163372,0.0,0.0,2.0,0.0,1.0,3.50403594970703,0.0841188654303551,1.0,1.0,-0.0306092798709869,3.49683523178101,8.0,0.0,0.0,0.0,0,1.0,-0.0112728346139193,2.51999998092651,2.47417974472046,341.209716796875,-8.96886267582886e-05,2.22222232818604,0.0,0.0,349.527862548828,0.738465249538422,0.0,-8.76298727234825e-05,0.40824830532074,0.0,0.0645497217774391,432.374176025391,0.0,0.0,20.2299995422363,310.646331787109,0.3379867374897,2.93712306022644,0.0,62.0,0.5,0.0 -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-1,29.0,0.470672875642776,1581.49328613281,0.206136032938957,7.42279386520386,0.0,3.0,7.93607807159424,1.35082602500916,0.0,3.0,0.70412415266037,78.0,1.84601128101349,0.999000012874603,2.50292420387268,0.0,1935228928.0,817.059997558594,0.0125000001862645,2.28084921836853,0.25,,0.0369551926851273,0.0,0.655185341835022,0.0,0.0,10.2650566101074,28.0604515075684,2.67269611358643,0.0,5.77244710922241,0.0,18.9987106323242,3.62324571609497,2.0,4.32136821746826,29.6904029846191,3.0,3.44513130187988,3.25481605529785,35.9934196472168,12.3449354171753,2.14066171646118,0.0,0.0,38.6536483764648,1.04178655147552,1.0,7.48443508148193,0.345757186412811,0.0,999.0009765625,-0.207821100950241,6.53431987762451,17.0,0.636799693107605,0.0,3.0,0,1.0,0.177105411887169,6.80529308319092,5.59839677810669,1152.291015625,-0.282187759876251,3.0625,0.135735049843788,3.0,1327.97204589844,0.741279900074005,0.0,0.139753714203835,4.94639730453491,0.0,0.0510310381650925,1884.35693359375,1.31037068367004,2.32439947128296,100.099998474121,2085.41870117188,0.247892439365387,3.90695214271545,1.78029310703278,16000000000.0,4.22385740280151,0.0481125228106976 -InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,14.0,0.833333313465118,539.418640136719,0.117851130664349,1.5,,0.0,1.88561809062958,0.333333343267441,,0.0,0.0833333358168602,58.0,0.38490018248558,0.428571432828903,0.487477600574493,2.0,140.0,352.010009765625,0.0569202154874802,0.477051168680191,0.0,0.783207416534424,0.0284601077437401,0.0,0.0,0.0,0.0,6.64336585998535,12.3599882125854,1.0,,3.92109823226929,9.0,13.3323707580566,0.0,2.0,2.60191416740417,16.3323707580566,0.0,0.0,1.78744292259216,14.1661853790283,8.22576808929443,1.17496716976166,0.0,,10.1661853790283,0.74839848279953,0.0,5.96632671356201,0.0791390165686607,0.0,0.75,-0.0437047258019447,4.7961802482605,8.59171581268311,0.28460106253624,7.0,0.0,0,,0.000798790482804179,4.296875,3.96632647514343,679.105163574219,0.00336011056788266,2.25,0.160140365362167,0.0,758.779113769531,0.16666667163372,2.0,-2.30874684348237e-05,3.21114253997803,,0.0,950.38134765625,12.7816572189331,2.55807828903198,12.8900003433228,821.53955078125,0.0277777779847383,0.942809045314789,1.17851126194,198.0,9.02609539031982,0.20412415266037 -InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,5.0,0.125,156.612869262695,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,520.010009765625,0.0,0.0,0.0,0.9972003698349,0.0,0.0,0.0,0.0,0.0,5.81999111175537,8.35998821258545,0.0,0.0,3.61535501480103,0.0,7.16618537902832,2.00414514541626,0.0,2.20288872718811,6.16618537902832,2.0,0.0,1.30767750740051,5.16618537902832,6.24264049530029,0.747890949249268,1.0,0.0,4.16618537902832,0.403838753700256,0.0,3.91421365737915,0.0296331718564034,0.0,0.75,-0.0120891109108925,2.41421365737915,8.0,0.197168782353401,0.0,0.0,0,0.0,-0.00252518872730434,7.0,1.45710682868958,323.898345947266,-0.000196016044355929,7.19999980926514,0.0721687823534012,5.0,297.338684082031,0.0,0.0,-6.19201682638959e-06,0.853553414344788,0.0,0.0,255.672561645508,7.47342491149902,0.478553384542465,26.0200004577637,207.22102355957,0.0,0.0,0.25,84.0,0.0,0.0 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,2.0,0.0,28.1061096191406,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,0.5,0.0,0.0,24.0,44.0200004577637,0.0,0.0,0.0,0.922166585922241,0.0,0.0,0.0,2.0,0.0,4.12959432601929,20.4255065917969,0.0,0.0,2.19801902770996,0.0,7.90347480773926,0.0,1.0,1.0765768289566,6.90347480773926,1.0,0.0,0.534522473812103,5.90347480773926,4.12132024765015,0.303045749664307,0.0,0.0,8.71275329589844,0.0,0.0,2.41421365737915,0.0772592276334763,0.0,1.0,-0.0332078598439693,1.35355341434479,5.0,0.0,1.0,0.0,0,0.0,0.0113530382514,4.0,0.70710676908493,206.063125610352,-0.0365978591144085,4.0,0.0,0.0,174.897933959961,0.0,0.0,0.0198230687528849,0.353553384542465,0.0,0.0,125.042137145996,2.38110160827637,0.0,0.0,74.689338684082,0.0,0.0,0.0,20.0,0.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,16.0,0.607878863811493,458.888580322266,0.155437618494034,2.79964995384216,,2.0,2.8740599155426,0.909242510795593,,0.0,0.232307806611061,56.0,0.570359647274017,0.428571432828903,0.611829042434692,1.0,122.0,352.029998779297,0.0240562614053488,0.499862968921661,0.25,0.74851781129837,0.0326073467731476,0.0,0.142857149243355,0.0,0.40824830532074,6.99576091766357,14.3234071731567,3.14734530448914,,3.52813720703125,3.0,13.3283681869507,1.73205077648163,0.0,2.43926572799683,17.9925518035889,1.0,2.63586664199829,1.58419382572174,18.3246440887451,9.13782787322998,0.93613600730896,0.0,,15.2093982696533,0.494468659162521,0.0,5.64706563949585,0.334244310855865,0.0,0.75,-0.120324537158012,4.9724817276001,10.0833330154419,0.246500313282013,6.0,1.0,0,,-0.0198374856263399,4.296875,3.7779233455658,560.180541992188,-0.0936195105314255,2.49307489395142,0.111205689609051,0.0,621.234375,0.306821972131729,3.0,0.104990802705288,2.89228701591492,,0.0,806.11376953125,1.65096366405487,1.73592889308929,46.5299987792969,735.420654296875,0.0480966828763485,1.93399572372437,1.13298404216766,197.0,6.83080291748047,0.0680413842201233 -InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,17.0,0.454138457775116,562.1337890625,0.189678534865379,2.80964088439941,,1.0,3.7756769657135,0.798943161964417,,0.0,0.232307806611061,56.0,0.887118935585022,0.333333343267441,1.08039379119873,1.0,112.0,229.039993286133,0.020833333954215,1.20313084125519,0.16666667163372,0.604467511177063,0.0707661062479019,0.0,0.0,1.0,0.516397774219513,7.95972204208374,57.5814971923828,3.53277564048767,,3.99703764915466,2.0,18.9810428619385,0.711378633975983,1.0,3.02578258514404,28.9658107757568,0.0,1.27788615226746,2.01125001907349,38.9343490600586,9.13782787322998,1.27715063095093,0.0,,33.1598777770996,0.738096058368683,0.0,5.68507051467896,0.373808860778809,0.0,0.5,-0.150770723819733,4.75040674209595,10.0833330154419,0.302216380834579,5.0,0.0,0,,-0.0715376883745193,4.296875,4.08406734466553,691.631530761719,0.092466413974762,2.25,0.111021906137466,0.0,774.900512695312,0.494525671005249,4.0,-0.1163340061903,2.81586194038391,,0.0,1013.08978271484,1.5,2.07271194458008,46.5299987792969,940.744995117188,0.076562725007534,2.07417607307434,1.08724701404572,190.0,6.60385465621948,0.0555555559694767 -InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,21.0,0.992761492729187,814.431091308594,0.203614637255669,2.97497844696045,,0.0,3.57279539108276,0.811611413955688,,0.0,0.19245009124279,78.0,0.459655255079269,0.444444447755814,0.52942305803299,1.0,238.0,489.029998779297,0.0598527938127518,0.504244685173035,0.25,0.331647902727127,0.0394060574471951,0.0,0.0,0.0,0.70710676908493,8.45986270904541,18.3234062194824,3.14734530448914,,4.82401323318481,9.0,18.3283672332764,0.0,1.0,3.21972107887268,24.7670211791992,0.0,0.0,2.07771754264832,24.3209190368652,11.3804693222046,1.29680478572845,0.0,,21.2056732177734,0.783696174621582,0.0,7.7708568572998,0.308171808719635,0.0,0.800000011920929,-0.16556915640831,6.64261770248413,12.4567470550537,0.284300923347473,11.0,1.0,0,,0.0665507242083549,6.07438039779663,5.33859014511108,821.005004882812,-0.130318507552147,3.49519896507263,0.144257128238678,0.0,919.78564453125,0.246426552534103,3.0,0.0945027992129326,4.31372308731079,,0.0,1172.68969726562,10.1548261642456,3.08332085609436,46.5299987792969,1072.47143554688,0.0306620299816132,1.87561523914337,1.59447717666626,459.0,11.4499855041504,0.185395404696465 -InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,9.0,0.560395419597626,172.57861328125,0.294627815485001,1.5,,0.0,1.41421353816986,0.333333343267441,,2.0,0.0833333358168602,46.0,0.383061289787292,0.25,0.517322719097137,1.0,70.0,252.009994506836,0.0867033451795578,0.391456961631775,0.0,0.669159293174744,0.0820131227374077,0.0,0.0,0.0,0.0,5.13186311721802,9.77446937561035,1.0,,3.17370295524597,4.0,10.6641836166382,0.0,0.0,2.20618438720703,13.9962759017944,1.0,0.0,1.6015739440918,9.66418361663818,6.10444784164429,1.12212014198303,0.0,,4.33209180831909,0.609799146652222,0.0,4.46632671356201,0.145050957798958,0.0,0.333333343267441,-0.0684775412082672,3.73552012443542,5.76000022888184,0.268060028553009,5.0,0.0,0,,-0.00928083527833223,2.31952667236328,3.21632647514343,446.05419921875,0.00477154599502683,0.996539771556854,0.133440062403679,1.0,506.601531982422,0.160987630486488,2.0,0.000461352872662246,2.68676519393921,,0.0,660.2373046875,6.86171770095825,1.77903914451599,13.1400003433228,429.914581298828,0.0240562614053488,0.942809045314789,0.93685632944107,79.0,6.6689920425415,0.25 -InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,7.0,0.0,85.6713714599609,0.16666667163372,0.760079681873322,,1.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.303561210632324,0.400000005960464,0.239411175251007,1.0,58.0,233.009994506836,0.0277777779847383,0.286372244358063,0.0,0.538893818855286,0.0438152849674225,0.0,0.0,0.0,0.0,4.88675117492676,8.35998821258545,0.333333343267441,,2.61004233360291,4.0,8.16618537902832,1.63299322128296,0.0,1.91068363189697,10.3323707580566,1.0,1.0,1.07735025882721,7.33237028121948,5.98312759399414,0.566452920436859,1.0,,2.16618514060974,0.414672315120697,0.0,3.78769373893738,0.0168173983693123,0.0,0.666666686534882,-0.00572856608778238,3.3650438785553,6.125,0.087630569934845,5.0,0.0,0,,-0.0038037549238652,2.51999998092651,2.30453038215637,381.779815673828,-0.000120649856398813,1.79999995231628,0.0,0.0,402.901947021484,0.262891709804535,2.0,0.00435938173905015,1.4267463684082,,0.0,478.589752197266,3.30192732810974,1.30473780632019,26.0200004577637,320.166900634766,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,16.0,0.384399861097336,419.183258056641,0.175366476178169,2.84120488166809,,1.0,3.27486515045166,0.896162390708923,,0.0,0.19245009124279,56.0,0.443208485841751,0.428571432828903,0.482378453016281,1.0,122.0,268.040008544922,0.0240562614053488,0.452755302190781,0.655185341835022,0.921269237995148,0.0335447043180466,0.0,0.0,0.0,0.825481832027435,6.44297456741333,15.0978765487671,3.14734530448914,,3.25174403190613,3.0,13.6604595184326,0.646330416202545,1.0,2.19303369522095,18.7670211791992,0.0,1.15470051765442,1.38662433624268,19.3209190368652,9.13782787322998,0.802601516246796,0.0,,16.3159580230713,0.451205492019653,0.0,5.64706563949585,0.398556590080261,0.0,0.75,-0.212508544325829,4.94489479064941,10.0833330154419,0.172207355499268,5.0,1.0,0,,0.112766079604626,4.296875,3.87270736694336,513.280578613281,-0.184617355465889,2.49307489395142,0.0575424358248711,0.0,571.369995117188,0.252920776605606,3.0,0.140194565057755,2.83691382408142,,0.0,738.917419433594,1.65096366405487,1.76171231269836,66.7600021362305,668.218933105469,0.0306620299816132,1.90891540050507,1.07993745803833,195.0,6.83080291748047,0.0680413842201233 -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%29,19.0,0.898810923099518,778.371337890625,0.100592233240604,3.11561489105225,,4.0,3.27341508865356,2.00316214561462,,0.0,0.433012694120407,72.0,1.38607585430145,0.444444447755814,1.32890009880066,1.0,205.0,814.030029296875,0.0277777779847383,1.10385501384735,0.0,0.862503409385681,0.0252291187644005,0.0,1.41421353816986,0.0,0.5,9.61207675933838,16.9089260101318,0.965489387512207,,4.87404251098633,4.0,16.3286457061768,4.11895322799683,0.0,4.38262033462524,23.5455856323242,3.0,2.96636366844177,2.12076687812805,20.8266448974609,11.4746913909912,1.1740300655365,0.0,,16.3286457061768,0.685666978359222,0.0,6.93087005615234,0.280054688453674,0.0,0.800000011920929,-0.258700877428055,6.83279705047607,13.0666666030884,0.394368141889572,5.0,1.0,0,,0.197142720222473,5.36507940292358,4.50412368774414,821.576171875,-0.0864437744021416,4.16528940200806,0.193701833486557,0.0,907.843078613281,1.44219958782196,2.0,0.00556366657838225,2.99987840652466,,0.25,1205.78479003906,3.30192732810974,2.17652297019958,41.8199996948242,1057.46923828125,0.25,2.72374987602234,1.47153210639954,402.0,6.29469060897827,0.0833333358168602 -InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,11.0,0.328532844781876,284.541778564453,0.131445854902267,1.52280783653259,,1.0,1.98179233074188,0.788675129413605,,0.0,0.16666667163372,46.0,0.428652435541153,0.400000005960464,0.401548266410828,1.0,80.0,271.019989013672,0.0277777779847383,0.392436563968658,0.0,0.743230164051056,0.0299263969063759,0.0,0.0,0.0,0.0,5.79499959945679,11.1344566345215,1.65096366405487,,3.06416654586792,4.0,10.4982776641846,1.09204828739166,0.0,2.18164896965027,13.9965543746948,1.0,1.5,1.29315364360809,11.9965543746948,7.56047773361206,0.757660746574402,1.0,,7.99655437469482,0.455443143844604,0.0,4.69837713241577,0.138882786035538,0.0,0.666666686534882,-0.0349896587431431,4.27587413787842,8.10000038146973,0.141496062278748,6.0,1.0,0,,-0.027365155518055,3.40828394889832,2.91976571083069,485.870361328125,0.00495337741449475,2.28571438789368,0.0586770139634609,0.0,527.351806640625,0.281620442867279,2.0,-0.0306391548365355,2.08652830123901,,0.0,653.701843261719,3.53277564048767,1.57210290431976,43.0900001525879,523.302856445312,0.0340206921100616,1.38960480690002,0.603098630905151,117.0,6.4474196434021,0.0833333358168602 -InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,14.0,0.424757897853851,414.201385498047,0.131445854902267,1.72322940826416,,1.0,2.0198929309845,0.6910440325737,,1.0,0.117851130664349,54.0,0.352952837944031,0.5,0.357405811548233,1.0,140.0,397.029998779297,0.0277777779847383,0.359788745641708,0.0,0.910414338111877,0.0299263969063759,0.0,0.0,0.0,0.5,6.91035461425781,13.9089260101318,1.31037068367004,,3.76407265663147,4.0,13.1624612808228,1.28268933296204,1.0,2.34247875213623,17.1031150817871,2.0,0.685006737709045,1.42181777954102,15.9928302764893,8.97469139099121,0.83363002538681,1.0,,11.8266448974609,0.517934501171112,0.0,5.73638200759888,0.287610024213791,0.0,1.0,-0.189837872982025,4.78591108322144,10.0833330154419,0.210588991641998,5.0,1.0,0,,0.0801753774285316,4.88888883590698,3.60926818847656,554.621887207031,-0.0148130692541599,3.11418676376343,0.0745145007967949,0.0,599.886474609375,0.221225038170815,2.0,-0.0068562775850296,2.54594278335571,,0.0,737.0263671875,3.83851957321167,1.79513692855835,52.3199996948242,642.913269042969,0.0138888889923692,1.42846834659576,1.08662402629852,211.0,7.73231601715088,0.0833333358168602 -InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,16.0,0.419323533773422,399.850280761719,0.155437618494034,2.33734011650085,,0.0,2.81630682945251,0.902368903160095,,0.0,0.284517794847488,56.0,0.685956537723541,0.5,0.63110363483429,1.0,112.0,124.050003051758,0.0240562614053488,0.642725229263306,0.721124768257141,0.756662487983704,0.0519244112074375,0.0,0.0,1.0,0.0,6.61525297164917,22.3961486816406,1.65096366405487,,3.41811323165894,3.0,15.5569467544556,0.0,1.0,2.48797702789307,22.0065898895264,0.0,0.0,1.66157364845276,24.1801338195801,9.13782787322998,0.897115290164948,0.0,,18.2086448669434,0.55580198764801,0.0,5.64706563949585,0.223125174641609,0.0,1.0,-0.0529836043715477,4.96276092529297,10.0833330154419,0.243003889918327,5.0,0.0,0,,0.0025620695669204,4.296875,3.87022233009338,562.629028320312,-0.0273873843252659,2.49307489395142,0.0578331165015697,0.0,632.089904785156,0.358800143003464,3.0,-0.0240137260407209,2.6262321472168,,0.0,813.698608398438,2.62074136734009,1.93356513977051,51.2099990844727,718.919677734375,0.0669770687818527,2.06622362136841,1.26579093933105,195.0,7.48569059371948,0.0680413842201233 -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-1,9.0,0.235702261328697,144.976303100586,0.0589255653321743,1.05473780632019,,0.0,1.04044008255005,0.5,,0.0,0.16666667163372,40.0,0.130245730280876,0.999000012874603,0.122617043554783,0.0,820130816.0,106.029998779297,0.0320750139653683,0.0868304893374443,0.5,,0.0160375069826841,0.0,0.0,0.0,0.0,4.29499959945679,14.2127227783203,1.0,,2.36480784416199,5.0,9.66418361663818,0.0,1.0,1.46808743476868,12.4386529922485,0.0,0.0,0.891640186309814,10.3283681869507,6.69023466110229,0.506194233894348,0.0,,6.32836771011353,0.287289351224899,0.0,4.30453062057495,0.264795362949371,0.0,999.0009765625,-0.138900905847549,3.6421070098877,10.0,0.054755475372076,0.0,1.0,0,,0.0180205646902323,4.76033067703247,2.59263896942139,357.433959960938,-0.010925030335784,3.11111116409302,0.0130945695564151,5.0,383.633331298828,0.0833333358168602,1.0,-0.000577134662307799,1.80083346366882,,0.0,450.459320068359,6.08364343643188,1.25044357776642,40.1300010681152,335.864044189453,0.0,1.04044008255005,0.451184451580048,9000000512.0,4.74510288238525,0.102062076330185 -InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.235702261328697,0.333333343267441,0.0,0.0,19.0,205.009994506836,0.0,0.0,0.0,0.603693246841431,0.0,0.0,0.333333343267441,0.0,0.0,3.86180734634399,5.35998821258545,0.0,0.0,2.026038646698,0.0,4.16618537902832,1.41421353816986,0.0,1.38553214073181,4.33237028121948,2.0,1.41421353816986,0.643950521945953,2.16618514060974,4.28445720672607,0.0,1.0,0.0,0.0,0.0,1.0,2.27005553245544,0.0270461514592171,0.0,0.5,-0.00855119153857231,1.80209517478943,5.0,0.0,0.0,0.0,0,0.0,-0.00479202764108777,2.25,0.81649661064148,167.088851928711,-0.000179856477188878,4.0,0.0,2.0,146.767623901367,0.235702261328697,0.0,0.0,0.0,0.0,0.0,127.914947509766,0.0,0.0,26.0200004577637,53.1194877624512,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,14.0,0.34432190656662,303.690582275391,0.107038088142872,2.22699189186096,,0.0,2.58764219284058,0.636082768440247,,0.0,0.20412415266037,50.0,0.372172027826309,0.400000005960464,0.41628423333168,1.0,89.0,146.039993286133,0.0277777779847383,0.34151828289032,0.814325273036957,0.572630226612091,0.0284601077437401,0.0,0.0,1.0,0.0,5.55870962142944,13.6833953857422,1.0,,2.94048285484314,4.0,12.6052093505859,0.0,1.0,1.93377661705017,16.1031150817871,0.0,0.0,1.26041793823242,16.4911079406738,8.26758480072021,0.753454267978668,0.0,,14.3763866424561,0.402285575866699,0.0,5.25321865081787,0.198114588856697,0.0,0.666666686534882,-0.0441579595208168,4.36065673828125,9.09090900421143,0.119209244847298,5.0,0.0,0,,0.00398724107071757,4.13265323638916,3.34855341911316,438.410339355469,-0.0457524955272675,2.21453285217285,0.0405527837574482,0.0,487.488220214844,0.185150861740112,2.0,-0.0845037698745728,2.62088251113892,,0.0,608.963317871094,5.08567523956299,1.79927670955658,51.2099990844727,533.755615234375,0.0322748608887196,1.48758697509766,0.702221035957336,150.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,10.0,0.0680413842201233,200.168319702148,0.20412415266037,1.55802857875824,,1.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.916017174720764,0.400000005960464,0.812237024307251,1.0,67.0,153.020004272461,0.0240562614053488,0.97514134645462,0.0,0.630787193775177,0.0786107331514359,0.0,0.0,0.0,0.0,6.49983787536621,24.4255065917969,1.65096366405487,0.0,3.37192726135254,3.0,12.9034748077393,1.31037068367004,0.0,2.73196339607239,19.8069496154785,1.0,1.31037068367004,1.81413245201111,25.519702911377,6.85337114334106,0.953808188438416,0.0,0.0,9.85521221160889,0.607593774795532,0.0,4.19837713241577,0.0567921362817287,0.0,0.666666686534882,-0.0130182961001992,3.87279200553894,7.11111116409302,0.20446702837944,5.0,0.0,0,,-0.0301889162510633,2.72222232818604,2.86036610603333,558.776123046875,0.0164602305740118,1.70414197444916,0.0309294778853655,0.0,607.754333496094,0.493993490934372,3.0,0.00230045220814645,1.81676292419434,,0.0,758.986755371094,1.65096366405487,1.33160018920898,0.0,574.710144042969,0.107142858207226,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,18.0,0.382597297430038,657.121887207031,0.198741674423218,3.65220069885254,,1.0,4.5040488243103,1.09001851081848,,0.0,0.461844056844711,58.0,1.59148192405701,0.5,1.86304497718811,1.0,106.0,157.039993286133,0.020833333954215,2.01121258735657,0.0,0.830754339694977,0.0812850072979927,0.0,0.0,0.0,0.0,8.46462917327881,35.9127311706543,5.67623996734619,0.0,4.31564807891846,2.0,18.1873035430908,0.577350258827209,0.0,3.44222593307495,29.3746089935303,1.0,1.91925978660583,2.70807790756226,47.7518539428711,9.30096530914307,1.4663097858429,0.0,0.0,33.0676116943359,0.726183891296387,0.0,5.53658103942871,0.213363349437714,0.0,1.0,-0.0360704883933067,5.180739402771,10.0833330154419,0.410944193601608,6.0,1.0,0,0.0,-0.0591859854757786,3.80622839927673,4.21390581130981,839.675109863281,-0.0200085733085871,2.04081630706787,0.127988070249557,0.0,951.560607910156,0.621367633342743,4.0,-0.000469412509119138,2.82970356941223,,0.0,1275.64880371094,1.0,1.69728994369507,17.0699996948242,1187.52648925781,0.243524208664894,2.73249387741089,1.07184708118439,185.0,5.08567523956299,0.0555555559694767 -InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,8.0,0.283756941556931,306.642181396484,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,7.0,0.0,40.0,0.102062076330185,0.444444447755814,0.0721687823534012,0.0,139.0,790.010009765625,0.0,0.0510310381650925,0.0,0.919630527496338,0.0,0.0,0.111111111938953,0.0,0.0,7.85799598693848,11.7744693756104,0.0,0.0,4.76478433609009,0.0,10.3320922851562,3.57028555870056,0.0,3.21978211402893,10.6641836166382,2.0,0.70710676908493,1.88239216804504,8.33209228515625,8.52709770202637,1.15427553653717,0.0,0.0,7.33209180831909,0.691196084022522,0.0,5.27005577087402,0.121041655540466,0.0,0.800000011920929,-0.0234891343861818,3.95028901100159,11.0,0.400361090898514,1.0,1.0,0,0.0,-0.0351925380527973,8.10000038146973,2.13502788543701,470.746429443359,-0.00172985868994147,10.0,0.220598042011261,7.0,451.030609130859,0.144337564706802,0.0,-0.000106062878330704,1.33291590213776,1.0,0.0,432.645965576172,9.33325862884521,0.817513883113861,17.0699996948242,360.496765136719,0.0,0.288675129413605,0.489681273698807,212.0,2.07099652290344,0.0 -InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,12.0,0.240562617778778,269.640167236328,0.131445854902267,2.17455840110779,,0.0,2.13370633125305,0.705118358135223,,0.0,0.232307806611061,46.0,0.351003617048264,0.400000005960464,0.361334472894669,1.0,76.0,199.029998779297,0.0277777779847383,0.282295405864716,0.25,0.617849290370941,0.0263114888221025,0.0,0.0,0.0,0.0,5.20382833480835,11.9089260101318,2.38110160827637,,2.77456378936768,4.0,10.8303689956665,0.0,1.0,1.86575591564178,14.7159271240234,0.0,0.0,1.1591705083847,13.9928302764893,7.56047773361206,0.673885881900787,0.0,,10.6565818786621,0.349902540445328,0.0,4.71521425247192,0.157259330153465,0.0,0.666666686534882,-0.0620666518807411,4.16961240768433,8.10000038146973,0.101720884442329,5.0,1.0,0,,0.0165683850646019,3.40828394889832,3.03412985801697,451.836090087891,-0.0794019550085068,1.99111115932465,0.0325227901339531,0.0,495.088043212891,0.192620202898979,2.0,0.0469016917049885,2.33534574508667,,0.0,618.068481445312,3.96540641784668,1.34171581268311,64.3099975585938,516.705200195312,0.0347713306546211,1.49826681613922,0.565641164779663,114.0,5.55315780639648,0.0833333358168602 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,37.0099983215332,0.0,0.0,0.0,0.766103208065033,0.0,0.0,0.0,0.0,0.0,2.23167061805725,4.77446889877319,0.0,0.0,0.95845627784729,0.0,3.33209204673767,1.41421353816986,0.0,0.362238019704819,2.33209204673767,1.0,0.0,0.0912870913743973,1.33209192752838,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.110649704933167,1.0,0.5,-0.0633222535252571,1.0,4.0,0.0,0.0,0.0,0,1.0,0.00563787436112761,3.0,0.5,71.0493621826172,0.00235952413640916,4.0,0.0,0.0,56.3414535522461,0.0,0.0,0.0,0.0,0.0,0.0,34.5546264648438,1.0,0.0,20.2299995422363,13.6344547271729,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,15.0,0.39510440826416,444.520233154297,0.131445854902267,2.34221935272217,,1.0,2.66876363754272,0.607487261295319,,1.0,0.19245009124279,54.0,0.355696588754654,0.428571432828903,0.412004142999649,1.0,127.0,352.029998779297,0.0277777779847383,0.386286795139313,0.25,0.777278423309326,0.0263114888221025,0.0,0.0,0.0,0.70710676908493,6.78021812438965,14.3234071731567,2.38110160827637,,3.70498728752136,4.0,13.3283681869507,1.19921183586121,1.0,2.23761916160583,17.434928894043,2.0,0.766309440135956,1.39939546585083,17.6567363739014,8.97469139099121,0.855097234249115,0.0,,15.5414896011353,0.476944953203201,0.0,5.75321865081787,0.332711815834045,0.0,0.75,-0.188510850071907,4.6915545463562,10.0833330154419,0.181889340281487,5.0,1.0,0,,0.0865993350744247,4.88888883590698,3.65274381637573,528.716003417969,-0.145152628421783,2.77777767181396,0.0697719752788544,0.0,576.44873046875,0.17838516831398,2.0,0.106863349676132,2.85972309112549,,0.0,713.830993652344,4.11402320861816,1.74069023132324,46.5299987792969,652.102233886719,0.0306620299816132,1.49967288970947,0.875942349433899,201.0,6.5518536567688,0.0833333358168602 -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%2Fs1,38.0,1.88678872585297,2788.46508789062,0.406962960958481,9.6026554107666,0.0,4.0,12.3006086349487,3.40596508979797,0.0,7.0,0.701981246471405,114.0,4.86006927490234,0.444444447755814,8.24303817749023,1.0,311.0,2716.01000976562,0.0926977023482323,10.6973104476929,0.0,0.831937789916992,0.369528621435165,0.0,2.72879838943481,1.0,0.0,14.5432252883911,21.7744693756104,1.65096366405487,0.0,8.65949440002441,0.0,22.3320922851562,11.6761655807495,2.0,8.75002002716064,35.9962768554688,4.0,5.27979898452759,6.69780969619751,38.6641845703125,15.8889055252075,5.34629487991333,0.0,0.0,33.3320922851562,3.58375120162964,2.0,9.6227741241455,0.0759923309087753,0.0,0.800000011920929,-0.0219053737819195,10.1181087493896,17.3553714752197,2.90827965736389,1.0,1.0,2,1.0,-0.0146848103031516,5.8938775062561,7.80978631973267,1800.93994140625,0.00042645403300412,3.34710741043091,1.51866102218628,7.0,2149.39819335938,2.67432928085327,0.0,-0.00877075642347336,5.94824552536011,0.0,0.413262367248535,3247.13940429688,8.20534992218018,4.10929584503174,20.2299995422363,3408.63134765625,0.642952680587769,6.01308012008667,3.61697745323181,856.0,9.32338905334473,0.0991435572504997 -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-1,11.0,0.306186228990555,347.911804199219,0.0510310381650925,2.10315251350403,,3.0,2.15055680274963,1.51036298274994,,0.0,0.433012694120407,48.0,1.71438097953796,0.999000012874603,1.64145445823669,0.0,-1474836480.0,466.019989013672,0.0320750139653683,1.37862288951874,0.0,,0.0226804614067078,0.0,1.5,0.0,0.0,9.43906593322754,121.998649597168,0.0,,4.38555717468262,5.0,10.664740562439,4.02369213104248,0.0,4.66757917404175,14.3323707580566,0.0,1.5,2.06756949424744,11.3323707580566,7.61288404464722,1.18511736392975,0.0,,7.16618537902832,0.679265797138214,0.0,4.60517168045044,0.114621914923191,0.0,999.0009765625,-0.0831901207566261,4.70095920562744,11.0,0.281063169240952,0.0,0.0,0,,0.0192621946334839,4.13265323638916,2.82991647720337,615.638793945312,0.00600936589762568,3.26530623435974,0.136082768440247,6.0,634.633850097656,1.88561809062958,1.0,0.000586918380577117,1.96861410140991,,0.353553384542465,823.591674804688,6.08364343643188,1.3690824508667,0.0,623.849670410156,0.353553384542465,1.86188173294067,0.535074770450592,10000000000.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,8.0,0.246399641036987,209.217834472656,0.0721687823534012,0.654647946357727,0.0,0.0,0.637136876583099,0.20412415266037,0.0,6.0,0.0,38.0,0.335410207509995,0.5,0.413523942232132,0.0,81.0,504.029998779297,0.0559016987681389,0.328457921743393,0.0,0.788469195365906,0.0395284704864025,0.0,0.0,0.0,0.0,5.76720476150513,10.079963684082,0.0,1.0,3.56403827667236,0.0,9.99711132049561,0.0,0.0,2.38031601905823,10.9971113204956,6.0,0.0,1.65494298934937,8.7199764251709,6.52709770202637,1.11732602119446,1.0,0.0,5.4985556602478,0.688116431236267,0.0,4.43185186386108,0.19924034178257,0.0,1.0,-0.104994580149651,3.29271101951599,7.11111116409302,0.22266361117363,0.0,0.0,0,0.0,-0.105872131884098,3.92000007629395,2.42166829109192,435.182708740234,0.154904410243034,2.38016533851624,0.101545244455338,0.0,454.316772460938,0.15811388194561,0.0,-0.0168253853917122,1.88406312465668,0.0,0.0,511.097747802734,6.67872285842896,1.30929589271545,41.2900009155273,393.428100585938,0.0,0.433012694120407,0.492799282073975,94.0,0.0,0.102062076330185 -InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,12.0,0.0,542.155151367188,0.0,2.26581168174744,6.0,0.0,2.60712242126465,1.05156683921814,0.0,0.0,0.496011286973953,42.0,2.15638256072998,0.400000005960464,1.89696860313416,0.0,70.0,9.0600004196167,0.0,2.23559403419495,0.0,0.622783362865448,0.0,0.0,0.0,0.0,0.0,8.80336093902588,56.2765197753906,3.96540641784668,0.0,4.15168046951294,0.0,20.7104244232178,0.0,2.0,3.80350112915039,43.0394058227539,0.0,0.0,2.5200629234314,62.2741928100586,8.309401512146,0.926330506801605,0.0,0.0,46.6579627990723,0.321428567171097,0.0,4.46410179138184,0.195325762033463,0.0,0.666666686534882,-0.0433839522302151,4.20626735687256,10.0,0.0,2.0,4.0,0,0.0,-0.0667404532432556,4.0,2.93247842788696,849.533142089844,-0.00285590719431639,3.11111116409302,0.0,0.0,898.04638671875,0.926330506801605,0.0,-0.0309224259108305,1.2142448425293,0.0,0.0,1062.17541503906,0.0,0.444444447755814,0.0,919.217224121094,0.444822877645493,2.42848968505859,0.0,121.0,0.0,0.0 -InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,14.0,0.563737988471985,440.771453857422,0.0721687823534012,1.18986868858337,,1.0,1.27373421192169,0.773159742355347,,1.0,0.235702261328697,58.0,0.429125070571899,0.5,0.313521504402161,2.0,163.0,469.019989013672,0.0320750139653683,0.260930955410004,0.0,0.700062930583954,0.0226804614067078,0.0,0.5,0.0,0.5,7.61746168136597,14.5489377975464,1.31037068367004,,4.06471395492554,5.0,13.9962759017944,1.93749153614044,2.0,2.84206128120422,17.7707443237305,2.0,2.78495335578918,1.56121611595154,16.3246440887451,9.6817979812622,0.846315920352936,0.0,,9.99627590179443,0.511972844600677,0.0,6.19837713241577,0.273807913064957,0.0,1.0,-0.19857931137085,5.30268716812134,11.0769233703613,0.220041275024414,5.0,2.0,1,,0.113355398178101,5.671875,3.89307284355164,617.083984375,-0.0566760562360287,4.15224933624268,0.100851751863956,0.0,654.369567871094,0.336294502019882,1.0,0.00409133639186621,2.30774211883545,,0.0,771.837951660156,7.73231601715088,1.75152254104614,26.2999992370605,647.779174804688,0.0294627826660872,1.64011943340302,0.941583514213562,280.0,5.66530609130859,0.102062076330185 -InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,52.0200004577637,0.0,0.0,0.0,0.429837912321091,0.0,0.0,0.0,0.0,0.0,2.99532055854797,12.4872226715088,0.0,0.0,1.61801147460938,0.0,5.28382921218872,0.0,0.0,0.790553510189056,4.28382921218872,2.0,0.0,0.253546267747879,3.93198561668396,3.41421365737915,0.0,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.144259199500084,0.0,0.5,-0.0369667001068592,1.0,4.0,0.0,0.0,0.0,0,1.0,-0.0696160346269608,3.0,0.5,101.964263916016,0.034453134983778,4.0,0.0,0.0,81.2007675170898,0.0,0.0,0.0,0.0,0.0,0.0,48.2859039306641,1.0,0.0,20.2299995422363,18.0514488220215,0.0,0.0,0.0,10.0,0.0,0.0 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,3.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,24.0,0.0,0.0,0.0,0.0,36.0,114.0,0.0370370373129845,0.0,0.0,0.282414197921753,0.0,0.0,0.0,0.0,0.0,3.46410155296326,6.0,0.0,,2.0,6.0,6.0,0.0,0.0,1.15470051765442,6.0,0.0,0.0,0.666666686534882,3.0,4.24264049530029,0.38490018248558,0.0,,0.0,0.222222223877907,0.0,3.0,0.0,0.0,0.0,0.0,2.12132024765015,4.16666650772095,0.0,6.0,0.0,0,,0.0,2.22222232818604,1.5,233.878387451172,0.0,1.33333337306976,0.0,0.0,233.878387451172,0.0,0.0,0.0,1.06066012382507,,0.0,233.878387451172,9.1254653930664,0.75,0.0,116.939193725586,0.0,0.0,0.0,27.0,0.0,0.125 -InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,0.111111111938953,494.115631103516,0.222222223877907,2.69851565361023,,0.0,3.27736973762512,0.952529728412628,,0.0,0.272165536880493,48.0,1.43194711208344,0.400000005960464,2.99095296859741,0.0,76.0,79.0400009155273,0.020833333954215,2.79625225067139,0.0,0.538757979869843,0.132064506411552,0.0,0.0,0.0,0.0,9.4937973022461,140.548736572266,3.53277564048767,,4.82424879074097,2.0,27.2901191711426,0.0,0.0,4.34239101409912,48.5802383422852,0.0,0.0,2.64847993850708,63.3041877746582,7.72361469268799,2.79326272010803,0.0,,154.064392089844,0.736177682876587,0.0,4.60906076431274,0.114106245338917,0.0,0.666666686534882,-0.0149421878159046,4.39026069641113,8.10000038146973,0.70320862531662,6.0,0.0,0,,-0.0450074598193169,2.93877553939819,3.34344482421875,895.823791503906,-0.0095881773158908,1.75,0.0365962535142899,0.0,992.0908203125,0.95017522573471,4.0,-0.0061816917732358,2.35571956634521,,0.0,1282.87463378906,0.5,1.30466866493225,20.2299995422363,1084.181640625,0.12677313387394,2.00613451004028,0.69780433177948,110.0,5.11154460906982,0.0555555559694767 -InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,18.0,0.916116058826447,766.976013183594,0.117851130664349,2.28553605079651,,0.0,2.983478307724,0.52578341960907,,0.0,0.19245009124279,68.0,0.461675941944122,0.5,0.573766946792603,2.0,183.0,443.010009765625,0.0641500279307365,0.606190621852875,0.0,0.720762670040131,0.0320750139653683,0.0,0.0,0.0,0.0,7.68175077438354,14.7744693756104,2.38110160827637,0.0,4.52549123764038,10.0,15.3320922851562,0.0,0.0,3.06117486953735,19.6641845703125,0.0,0.0,2.07195544242859,19.3283672332764,9.8031187057495,1.34572184085846,0.0,0.0,15.3283681869507,0.863253831863403,0.0,6.87700986862183,0.12397638708353,0.0,1.0,-0.0403015948832035,5.65529680252075,10.5155553817749,0.331733167171478,11.0,1.0,0,,-0.018432579934597,5.18559551239014,4.78679990768433,802.380126953125,-0.00318840402178466,2.75,0.186564221978188,0.0,900.847961425781,0.217697709798813,2.0,-6.70578083372675e-05,3.70480060577393,,0.0,1142.41369628906,13.9952611923218,2.8459792137146,17.0699996948242,1041.45471191406,0.0340206921100616,1.54151904582977,1.33883595466614,307.0,11.7705345153809,0.20412415266037 -InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,8.0,0.144337564706802,241.074554443359,0.0,0.492799282073975,0.0,2.0,0.348461717367172,0.288675129413605,1.0,5.0,0.0,36.0,0.0833333358168602,0.5,0.100592233240604,0.0,107.0,535.02001953125,0.0,0.0711294487118721,0.0,0.922808766365051,0.0,0.0,0.125,0.0,0.5,6.8520302772522,11.5489377975464,0.0,0.0,3.96469044685364,0.0,9.99627590179443,3.05521059036255,1.0,2.26212787628174,10.7707452774048,3.0,0.516397774219513,1.28977942466736,8.99627590179443,7.81999111175537,0.752493977546692,0.0,0.0,7.99627590179443,0.350261896848679,0.0,4.80806064605713,0.268475741147995,0.0,1.0,-0.166817396879196,3.38962864875793,10.0,0.189177498221397,0.0,1.0,0,0.0,0.0585951693356037,7.11111116409302,2.08195114135742,364.535552978516,-0.0217748712748289,7.0,0.0721687823534012,4.0,348.049713134766,0.0589255653321743,0.0,-0.00472356239333749,1.37993609905243,1.0,0.0,337.183746337891,4.32963848114014,0.637136876583099,26.2999992370605,292.670379638672,0.0,0.40824830532074,0.420630484819412,150.0,2.30526971817017,0.0 -InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,6.0,0.0,494.99853515625,0.0,3.5355339050293,0.0,6.0,2.65165042877197,3.12132024765015,0.0,0.0,0.0,42.0,1.83711731433868,0.5,6.12372446060181,0.0,52.0,604.010009765625,0.0,4.59279346466064,0.0,0.34808212518692,0.0,0.0,4.94815444946289,0.0,0.0,8.22474479675293,15.1277532577515,0.0,0.0,4.22474479675293,0.0,11.3395700454712,0.0,0.0,6.98042106628418,23.0187110900879,6.0,0.0,1.83711731433868,6.0,7.707106590271,2.75567603111267,0.0,0.0,9.0,0.0,0.0,3.70710682868958,0.0244091507047415,0.0,1.0,-0.00873476453125477,5.29809713363647,9.0,0.0,0.0,0.0,0,0.0,-0.00707833096385002,2.31952667236328,1.06066012382507,675.666687011719,0.00255358102731407,8.0,0.0,0.0,712.807495117188,4.67423439025879,0.0,0.00105493958108127,1.5909903049469,0.0,1.22474491596222,906.790893554688,0.0,0.0,25.2999992370605,487.81640625,0.0,1.06066012382507,0.0,88.0,0.0,0.0 -InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,22.0,1.00514221191406,779.27294921875,0.146608799695969,3.60367035865784,,2.0,4.26016139984131,1.00985622406006,,0.0,0.310301214456558,70.0,0.649527430534363,0.444444447755814,0.730073213577271,2.0,195.0,466.049987792969,0.0240562614053488,0.707446336746216,0.142857149243355,0.763081014156342,0.0379451513290405,0.0,0.111111111938953,0.0,1.06904494762421,8.4423942565918,18.4578647613525,4.50879764556885,,4.15970230102539,3.0,17.1587371826172,1.34164083003998,2.0,2.78519296646118,23.2096767425537,0.0,2.45254445075989,1.8779730796814,25.8194751739502,11.4222850799561,1.10339856147766,1.0,0.0,22.0960388183594,0.63902074098587,0.0,7.09575414657593,0.57926207780838,0.0,0.800000011920929,-0.393903344869614,5.98533487319946,13.0666666030884,0.30256861448288,4.0,2.0,0,,0.214499562978745,5.91499996185303,5.09976768493652,723.374877929688,-0.129430592060089,3.22560000419617,0.149044290184975,0.0,813.697204589844,0.322168797254562,3.0,0.0274391509592533,3.45949649810791,,0.0,1074.78247070312,1.65096366405487,2.35127067565918,78.620002746582,1065.10693359375,0.0499732792377472,2.60575413703918,1.43741416931152,378.0,8.09800910949707,0.0680413842201233 -InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,5.0,0.0,121.001556396484,0.0,0.20412415266037,0.0,1.0,0.144337564706802,0.40824830532074,0.0,4.0,0.0,28.0,0.0456435456871986,0.5,0.0322748608887196,0.0,65.0,305.019989013672,0.0,0.0228217728435993,0.5,0.797351360321045,0.0,0.0,0.0,0.0,0.0,5.18388891220093,9.54893779754639,0.0,0.0,2.98839116096497,0.0,7.66418409347534,1.80720400810242,1.0,1.85084533691406,8.43865299224854,1.0,0.200000002980232,0.994195580482483,5.66418409347534,6.40577745437622,0.526225745677948,0.0,0.0,4.66418409347534,0.231932729482651,0.0,3.77005553245544,0.191857397556305,0.0,1.0,-0.0930832847952843,2.88962864875793,8.0,0.106932736933231,0.0,1.0,0,1.0,0.00166334968525916,5.14285707473755,1.38502776622772,263.454132080078,-0.00427390495315194,7.19999980926514,0.0,4.0,246.504547119141,0.0645497217774391,0.0,-0.000228687931667082,0.80258584022522,1.0,0.0,227.281463623047,3.96540641784668,0.433012694120407,37.2999992370605,167.610214233398,0.0,0.288675129413605,0.288675129413605,79.0,1.80720400810242,0.0 -InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,6.0,0.0,29.1795787811279,0.0,1.0,0.0,3.0,0.0,1.20710682868958,0.0,2.0,0.0,28.0,1.03983461856842,0.5,0.585410177707672,0.0,34.0,358.010009765625,0.0,0.0,0.0,0.709537327289581,0.0,0.0,0.908560276031494,0.0,0.0,5.36142730712891,7.77446889877319,0.0,0.0,2.84492707252502,0.0,6.33209180831909,3.30192732810974,0.0,2.20404815673828,8.99627590179443,3.0,0.0,1.52333450317383,6.66418409347534,5.91421365737915,0.25,0.0,0.0,1.0,0.0,0.0,3.12132024765015,0.070335641503334,0.0,1.0,-0.0165177080780268,2.87132024765015,7.0,0.0,0.0,0.0,0,1.0,-0.0177779365330935,2.34375,1.91421353816986,283.377380371094,-0.000879490573424846,2.66666674613953,0.0,2.0,278.292022705078,0.678031146526337,0.0,7.3156729740731e-06,0.25,0.0,0.111803397536278,322.287811279297,0.5,0.0,20.2299995422363,195.93049621582,0.0,1.70710682868958,0.0,44.0,0.0,0.0 -InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,21.0,0.222222223877907,752.326538085938,0.222222223877907,4.97606754302979,5.0,0.0,7.01965713500977,1.15470051765442,0.0,0.0,0.666666686534882,60.0,2.30384564399719,0.200000002980232,2.87501883506775,0.0,102.0,37.060001373291,0.015625,3.63859963417053,0.0,0.388636231422424,0.0955731347203255,0.0,0.0,0.0,0.0,9.11668109893799,51.3382377624512,9.1254653930664,0.0,4.55834054946899,0.0,22.0907783508301,0.0,0.0,3.80834031105042,38.1815567016602,0.0,0.0,3.44343066215515,77.8965454101562,9.46410179138184,1.72171533107758,0.0,0.0,58.8057632446289,0.860857665538788,0.0,5.46410179138184,0.226349651813507,0.0,0.25,-0.00179769203532487,5.154700756073,10.0833330154419,0.383553832769394,6.0,0.0,0,1.0,-0.111216224730015,3.3950617313385,4.97606754302979,991.575927734375,-0.0553342513740063,1.5625,0.0962037816643715,0.0,1146.26867675781,0.764585077762604,6.0,-4.31625630881172e-06,2.87293410301208,0.0,0.0,1599.27185058594,0.0,1.65868926048279,20.2299995422363,1551.85754394531,0.384815126657486,3.64273452758789,0.829344630241394,174.0,0.0,0.0370370373129845 -InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,3.0,0.0,38.3261260986328,0.0,0.288675129413605,0.0,2.0,0.0,0.40824830532074,1.0,1.0,0.0,20.0,0.0589255653321743,0.5,0.0589255653321743,0.0,31.0,139.020004272461,0.0,0.0,0.0,0.989733576774597,0.0,0.0,0.25,0.0,0.5,4.02360343933105,7.54893827438354,0.0,0.0,1.90403020381927,0.0,5.99627590179443,1.15470051765442,1.0,0.924594342708588,6.77074480056763,3.0,1.15470051765442,0.347600698471069,3.33209204673767,4.99156379699707,0.203263133764267,0.0,0.0,2.33209204673767,0.0,0.0,2.77005553245544,0.27106586098671,0.0,1.0,-0.165058046579361,2.18252205848694,6.0,0.0,0.0,1.0,0,0.0,0.0493601150810719,3.20000004768372,0.866025388240814,142.036056518555,-0.0141551475971937,5.33333349227905,0.0,0.0,125.86506652832,0.0833333358168602,0.0,-0.00567985139787197,0.577350258827209,1.0,0.0,114.635986328125,0.0,0.0,26.2999992370605,68.9364852905273,0.0,0.288675129413605,0.0,32.0,0.5,0.0 -InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,0.642228543758392,0.333333343267441,0.0,0.0,24.0,195.009994506836,0.0,0.0,0.0,0.501393496990204,0.0,0.0,1.14471423625946,0.0,0.0,4.48559856414795,6.77446889877319,1.0,0.0,2.14749979972839,0.0,5.33209180831909,0.0,0.0,1.76535093784332,6.66418409347534,3.0,4.24264049530029,0.813052535057068,4.66418409347534,5.154700756073,0.0,0.0,0.0,0.0,0.0,1.0,2.64273452758789,0.120105996727943,0.0,0.5,-0.0240783374756575,2.48803377151489,6.0,0.0,1.0,1.0,0,0.0,-0.0323649272322655,2.22222232818604,1.33333337306976,198.163223266602,-0.00360973225906491,3.0,0.0,0.0,185.135986328125,0.406526267528534,0.0,0.0,0.0,1.0,0.0,190.266815185547,0.0,0.0,17.0699996948242,103.847145080566,0.117851130664349,1.33333337306976,0.0,29.0,0.0,0.0 -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%29,14.0,0.782657027244568,605.080078125,0.223191991448402,2.34362530708313,0.0,1.0,2.53313016891479,2.53845167160034,0.0,3.0,0.164266422390938,80.0,0.884945034980774,0.999000012874603,1.27092337608337,0.0,-359738400.0,817.070007324219,0.161775842308998,1.09084379673004,3.0,,0.112692557275295,0.0,0.0,0.0,0.0,9.9805326461792,26.9456043243408,1.0,1.0,5.96253728866577,4.0,28.0565242767334,1.91751575469971,0.0,4.37618064880371,28.4777412414551,3.0,0.81649661064148,2.58962941169739,14.664740562439,12.8889055252075,1.90448749065399,0.0,1.0,11.6923589706421,0.99455863237381,1.0,7.87700986862183,0.426204115152359,0.0,999.0009765625,-0.297101676464081,7.97013235092163,15.0588235855103,0.460217505693436,0.0,0.0,0,2.0,0.0765573084354401,6.80529308319092,4.18315410614014,862.743591308594,-0.0230585914105177,6.47933864593506,0.259502291679382,5.0,942.258361816406,0.640945911407471,1.0,0.0730732455849648,3.43675971031189,2.0,0.0289036650210619,1236.60266113281,7.57547664642334,2.25152254104614,99.1100006103516,838.106506347656,0.0949787497520447,1.44017744064331,1.156653881073,60000002048.0,6.88320255279541,0.287954598665237 -InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,17.0,0.910866022109985,422.677947998047,0.096225045621395,2.33282566070557,,1.0,2.29763031005859,0.902368903160095,,0.0,0.284517794847488,60.0,0.444003134965897,0.5,0.427365094423294,1.0,153.0,244.050003051758,0.0277777779847383,0.360342979431152,0.650697648525238,0.937240242958069,0.0263114888221025,0.0,0.0,0.0,0.650697648525238,6.88960790634155,16.4578647613525,1.31037068367004,,3.47661900520325,4.0,15.2693929672241,0.894427180290222,1.0,2.295565366745,20.2096767425537,0.0,0.908560276031494,1.4992208480835,20.3211975097656,9.8449354171753,0.837080180644989,0.0,,14.8229207992554,0.492020964622498,0.0,6.14706563949585,0.337454110383987,0.0,1.0,-0.197711333632469,5.30440902709961,11.0769233703613,0.221921861171722,5.0,1.0,0,,0.0887116268277168,5.02422142028809,4.20799398422241,524.327514648438,-0.031949657946825,3.0,0.102668054401875,0.0,582.343811035156,0.236803397536278,2.0,0.0176427755504847,2.7140154838562,,0.0,739.125427246094,3.30192732810974,1.83241188526154,60.439998626709,672.144836425781,0.0263114888221025,2.12969565391541,1.24490690231323,262.0,7.06555128097534,0.0833333358168602 -InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,8.0,0.0,226.124649047852,0.0,0.594861328601837,0.0,2.0,0.306186228990555,0.20412415266037,0.0,5.0,0.0,32.0,0.439748793840408,0.5,0.402236461639404,0.0,74.0,604.010009765625,0.0,0.249767690896988,0.0,0.746533513069153,0.0,0.0,0.16666667163372,0.0,0.0,6.56009769439697,9.77446937561035,0.0,0.0,3.95518612861633,0.0,8.33209228515625,3.60465431213379,0.0,2.59907650947571,8.33209228515625,3.0,0.70710676908493,1.8014749288559,8.66418361663818,7.11288404464722,0.917309939861298,0.0,0.0,6.66418409347534,0.497562438249588,1.0,4.34606504440308,0.0831926763057709,0.0,1.0,-0.0340108722448349,2.8247504234314,9.0,0.208887293934822,0.0,0.0,0,1.0,-0.00637883879244328,6.125,2.12062644958496,391.716217041016,-0.00116552773397416,4.5,0.0,4.0,381.131378173828,0.20412415266037,0.0,-4.08006890211254e-05,1.18972265720367,0.0,0.0,380.83154296875,4.61053943634033,0.577350258827209,20.2299995422363,334.722686767578,0.0,0.55258584022522,0.288675129413605,104.0,3.49413561820984,0.0 -InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,10.0,0.408756941556931,422.221496582031,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,9.0,0.0,48.0,0.102062076330185,0.454545468091965,0.0721687823534012,0.0,203.0,1140.01000976562,0.0,0.0510310381650925,0.0,0.973206639289856,0.0,0.0,0.090909093618393,0.0,0.0,9.27220916748047,13.7744693756104,0.0,0.0,5.76478433609009,0.0,12.3320922851562,3.81913924217224,0.0,3.92688894271851,12.6641836166382,2.0,0.63245552778244,2.38239216804504,10.3320922851562,9.94131088256836,1.50782895088196,0.0,0.0,9.33209228515625,0.941196084022522,0.0,6.27005577087402,0.121041655540466,0.0,0.833333313465118,-0.0234891343861818,4.65739583969116,13.0,0.577137768268585,1.0,1.0,0,0.0,-0.0351925380527973,10.0833330154419,2.63502788543701,587.341979980469,-0.00172985868994147,12.0,0.345598042011261,9.0,567.58447265625,0.144337564706802,0.0,-0.000106062878330704,1.68646931648254,1.0,0.0,549.091125488281,13.1851243972778,1.06751394271851,17.0699996948242,476.616027832031,0.0,0.288675129413605,0.666457951068878,354.0,2.17015647888184,0.0 -InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,16.0,0.426776707172394,539.443115234375,0.125,2.99178075790405,,3.0,2.91074013710022,1.48348951339722,,1.0,0.348461717367172,58.0,1.81191372871399,0.428571432828903,1.65470373630524,1.0,124.0,652.010009765625,0.0277777779847383,1.25146305561066,0.0,0.743074834346771,0.0263114888221025,0.0,1.14471423625946,0.0,0.0,7.96372127532959,12.7744693756104,0.333333343267441,,4.3556342124939,4.0,12.3320922851562,4.72826290130615,0.0,3.78431081771851,17.6641845703125,3.0,1.72030651569366,2.53266263008118,16.6641845703125,9.19023418426514,1.11673879623413,0.0,0.0,10.3320922851562,0.638523519039154,0.0,5.55967855453491,0.0558780655264854,0.0,0.75,-0.0179907437413931,5.29893016815186,10.0833330154419,0.342682182788849,5.0,0.0,0,,-0.0117741152644157,3.80622839927673,4.03225803375244,709.911804199219,-0.00129565340466797,2.49307489395142,0.135570421814919,1.0,787.698608398438,1.11497569084167,2.0,0.00750695029273629,2.33022928237915,,0.176776692271233,1051.29504394531,4.25141477584839,1.67552864551544,20.2299995422363,914.024597167969,0.201184466481209,2.7505099773407,1.13807117938995,195.0,6.01988220214844,0.0833333358168602 -InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,11.0,0.353553384542465,358.430084228516,0.117851130664349,1.22850155830383,,0.0,1.35230541229248,0.40824830532074,,1.0,0.0,44.0,0.432307034730911,0.5,0.48026841878891,2.0,90.0,271.010009765625,0.0277777779847383,0.452348917722702,0.0,0.794121086597443,0.0356793627142906,0.0,0.0,1.0,0.0,6.43485832214355,17.7127532958984,0.5,,3.67362785339355,4.0,11.9517374038696,1.93097877502441,1.0,2.35005187988281,13.9517374038696,1.0,0.70710676908493,1.64965069293976,14.9034748077393,7.39734125137329,0.969446897506714,0.0,,10.9034748077393,0.616016983985901,0.0,4.86370325088501,0.0492447651922703,0.0,1.0,-0.0244551934301853,3.71515321731567,8.10000038146973,0.254681527614594,5.0,0.0,1,,-0.000940461060963571,4.0,3.04611206054688,579.768676757812,0.000692020868882537,2.28571438789368,0.103384658694267,0.0,619.508666992188,0.214076176285744,2.0,7.69597172620706e-05,2.14388990402222,,0.0,740.658569335938,6.60350227355957,1.59341299533844,0.0,626.172973632812,0.0,0.932625710964203,0.745812296867371,121.0,7.41257619857788,0.0833333358168602 -InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,15.0,0.300789654254913,752.445556640625,0.205950379371643,2.67232036590576,,0.0,3.43565249443054,0.867978751659393,,0.0,0.272165536880493,52.0,1.52787613868713,0.333333343267441,2.76508402824402,1.0,99.0,86.0400009155273,0.020833333954215,2.61525797843933,0.0,0.554684281349182,0.125377893447876,0.0,0.0,0.0,0.0,9.6200532913208,233.41178894043,3.53277564048767,,4.88737678527832,2.0,30.6301174163818,0.0,0.0,4.22468376159668,54.0940475463867,0.0,0.0,2.79061579704285,80.4097900390625,8.43072128295898,2.3981773853302,0.0,,158.566802978516,0.820835173130035,0.0,5.14706563949585,0.161750257015228,0.0,0.5,-0.0373349040746689,4.55936288833618,9.09090900421143,0.640674769878387,5.0,0.0,0,,-0.0306542292237282,3.59999990463257,3.78272390365601,1178.51342773438,0.0178541671484709,1.9753086566925,0.0974783599376678,0.0,1304.70703125,0.871160089969635,4.0,-0.0343214720487595,2.47126626968384,,0.0,1688.34057617188,1.5,1.70471298694611,44.0200004577637,1492.44885253906,0.163663417100906,2.11262774467468,0.922798097133636,148.0,6.60385465621948,0.0555555559694767 -InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,16.0,0.382482409477234,333.564880371094,0.170103460550308,3.83925700187683,,0.0,5.20578670501709,2.00825381278992,,0.0,0.436886727809906,60.0,0.496229767799377,0.400000005960464,0.515963613986969,1.0,98.0,157.050003051758,0.0240562614053488,0.51448118686676,0.0,0.704982578754425,0.0350094325840473,0.0,0.0,0.0,0.0,5.82125902175903,18.3681640625,1.65096366405487,,3.03263783454895,3.0,14.4933252334595,0.0,0.0,2.23704266548157,25.747428894043,1.0,0.0,1.29581725597382,21.5684356689453,9.35337162017822,0.760125875473022,1.0,,21.9109992980957,0.446943044662476,0.0,5.40970230102539,0.348640501499176,0.0,0.666666686534882,-0.179146513342857,5.86802673339844,10.0833330154419,0.132947012782097,5.0,0.0,0,,0.0890256240963936,3.3950617313385,3.57036972045898,425.601318359375,-0.13411046564579,2.49307489395142,0.0454620607197285,0.0,480.899688720703,0.357088625431061,3.0,-0.0126418797299266,2.73935198783875,,0.0134987309575081,642.834838867188,1.65096366405487,2.07811546325684,26.0200004577637,545.423889160156,0.0466779991984367,2.55712699890137,0.709433674812317,183.0,5.85380077362061,0.0680413842201233 -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%2C1-2H3,27.0,1.02420079708099,1111.48291015625,0.151780605316162,4.70939445495605,,2.0,6.65971517562866,1.53365123271942,,1.0,0.556109309196472,82.0,1.17342114448547,0.428571432828903,1.32113432884216,1.0,189.0,569.070007324219,0.020833333954215,1.50970101356506,2.25160002708435,0.393177181482315,0.0399789810180664,0.25,0.333333343267441,0.0,0.0,9.41379165649414,21.592321395874,5.45069169998169,,5.03719806671143,2.0,19.8783264160156,2.00414514541626,0.0,3.72624516487122,28.2062301635742,2.0,3.34162521362305,2.65484857559204,31.8712196350098,13.1627721786499,1.46581435203552,0.0,0.0,31.2266788482666,0.944058418273926,1.0,7.87911653518677,0.182835400104523,0.0,0.75,0.00676719145849347,7.29187631607056,15.0588235855103,0.491028994321823,5.0,0.0,0,,-0.0217955131083727,6.25,5.67448854446411,832.905029296875,-0.0448708906769753,3.48444437980652,0.21538071334362,1.0,959.470458984375,0.556980073451996,4.0,-0.0438275150954723,4.01909255981445,,0.0,1311.34777832031,0.965489387512207,3.09193086624146,88.5100021362305,1368.63024902344,0.115174107253551,3.5490882396698,2.28388690948486,486.0,7.58543252944946,0.0555555559694767 -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,11.0,0.75,502.116668701172,0.131094351410866,1.27903914451599,,0.0,1.29040968418121,0.40824830532074,,3.0,0.0,58.0,0.346340209245682,0.999000012874603,0.461838275194168,0.0,230196192.0,520.030029296875,0.0716034844517708,0.377529174089432,0.0,,0.0424446947872639,0.0,0.0,0.0,0.0,8.18002986907959,21.4327297210693,0.5,0.0,4.26117849349976,5.0,13.664740562439,0.0,1.0,2.91756653785706,17.0247287750244,2.0,0.0,1.95791816711426,11.3323707580566,8.22576808929443,1.3545663356781,0.0,0.0,9.66474056243896,0.750187158584595,0.0,5.94948959350586,0.149913445115089,0.0,999.0009765625,-0.0812104940414429,4.89022064208984,11.0769233703613,0.364231884479523,0.0,1.0,0,,-0.00811877008527517,5.671875,3.86615633964539,669.868774414062,0.0126525918021798,3.32409977912903,0.206922009587288,6.0,732.821533203125,0.196908071637154,1.0,0.00149856740608811,3.14031171798706,,0.0,906.070861816406,9.71689987182617,2.02062082290649,24.3899993896484,648.724304199219,0.0,0.813052535057068,1.08714663982391,12000000000.0,7.00166988372803,0.20412415266037 -InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,10.0,0.0,0.333333343267441,0.0,0.0,14.0,109.019996643066,0.0,0.0,0.0,0.493971735239029,0.0,0.0,0.0,0.0,0.0,2.56891417503357,4.71997594833374,0.0,0.0,1.31649661064148,0.0,3.33237051963806,0.0,0.0,0.577350258827209,2.33237051963806,2.0,0.0,0.16666667163372,1.35998809337616,3.41421365737915,0.0,2.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0673389583826065,0.0,0.5,-0.0168347395956516,1.0,4.0,0.0,0.0,0.0,0,0.0,-0.0336694791913033,3.0,0.5,99.7112579345703,0.0168347395956516,4.0,0.0,0.0,79.0205688476562,0.0,0.0,0.0,0.0,0.0,0.0,48.6549606323242,1.0,0.0,52.0400009155273,19.4900169372559,0.0,0.0,0.0,10.0,0.0,0.0 -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%2C1-2H3,38.0,1.61463057994843,2563.7197265625,0.388888895511627,7.75148296356201,4.0,2.0,11.509015083313,2.52706789970398,0.0,0.0,1.16633951663971,112.0,3.06810331344604,0.5,3.64101243019104,2.0,330.0,736.059997558594,0.0416666679084301,4.91846036911011,0.100000001490116,0.801555573940277,0.133958354592323,0.0,0.5,0.0,0.0,14.2394018173218,53.3999519348145,8.66441917419434,0.0,7.52440166473389,4.0,30.471134185791,2.66666674613953,0.0,6.83079862594604,50.942268371582,2.0,4.49873065948486,4.62962627410889,66.6702117919922,15.947229385376,2.99350905418396,0.0,0.0,61.7035903930664,2.1597273349762,0.0,9.64077186584473,0.24576410651207,0.0,1.0,-0.0381821095943451,9.78539180755615,17.3553714752197,1.11266982555389,10.0,0.0,0,2.0,-0.145644918084145,6.24567461013794,8.3198823928833,1764.46069335938,0.0521703064441681,3.34710741043091,0.566095888614655,0.0,2087.84399414062,1.6831237077713,8.0,0.0248820520937443,5.5161771774292,0.0,0.125,3035.49829101562,1.88988161087036,4.48137760162354,40.4599990844727,3172.05639648438,0.4797183573246,6.18225860595703,2.95205354690552,876.0,11.9187173843384,0.111111111938953 -InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,2.0,0.0,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.288675129413605,0.0,3.0,0.0,26.0,1.09525692462921,0.333333343267441,1.47297072410583,0.0,29.0,139.020004272461,0.490990251302719,0.0,0.0,0.344590485095978,0.0,0.0,0.0,0.0,0.0,5.88737630844116,55.3858451843262,0.0,0.0,4.18244075775146,0.0,14.9922456741333,0.0,0.0,3.90566253662109,21.6449222564697,2.0,0.0,3.24672412872314,24.413890838623,4.40577745437622,2.6387300491333,0.0,0.0,0.0,0.981980502605438,1.0,2.8938467502594,0.0575945116579533,0.0,0.5,-0.0193895921111107,2.38962864875793,4.16666650772095,0.0,0.0,0.0,0,0.0,-0.0199024472385645,1.63265311717987,1.64384686946869,467.877197265625,0.0104947844520211,0.979591846466064,0.0,2.0,486.367797851562,0.566946685314178,0.0,0.0,1.12993609905243,0.0,0.0,543.598022460938,1.88988161087036,0.288675129413605,28.2399997711182,125.676124572754,0.0,0.40824830532074,0.0,26.0,2.38110160827637,0.144337564706802 -InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,13.0,0.19245009124279,303.427215576172,0.184195280075073,2.45907616615295,,1.0,2.35705637931824,0.607487261295319,,0.0,0.19245009124279,46.0,0.719313383102417,0.400000005960464,0.904225766658783,2.0,74.0,166.020004272461,0.0240562614053488,0.754548966884613,0.0,0.665248274803162,0.0633616298437119,0.0,0.0,0.0,0.0,6.31315803527832,18.0727424621582,2.38110160827637,,3.28457045555115,3.0,12.1179227828979,1.3731781244278,0.0,2.4507372379303,17.0696601867676,1.0,1.65096366405487,1.64871752262115,19.1875820159912,7.56047773361206,1.03758001327515,0.0,,14.8443031311035,0.42129710316658,0.0,4.75321865081787,0.125796630978584,0.0,0.666666686534882,-0.0284726526588202,3.95757436752319,8.10000038146973,0.202794298529625,4.0,0.0,0,,-0.0203841160982847,3.40828394889832,3.25214004516602,551.184143066406,-0.0315805450081825,1.75,0.0364250354468822,0.0,608.357971191406,0.370500981807709,3.0,0.0178332291543484,2.55553245544434,,0.0,772.008728027344,2.94168281555176,1.23876953125,23.7900009155273,663.305725097656,0.0770002454519272,1.53953051567078,0.652908384799957,112.0,6.4474196434021,0.0680413842201233 -InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,16.0,0.420848786830902,0.333333343267441,0.0,0.0,19.0,5.03000020980835,0.0,0.0,0.0,0.601798951625824,0.0,0.0,0.0,1.0,0.0,4.47903060913086,28.1382598876953,0.0,0.0,2.07722210884094,0.0,9.85521221160889,0.0,2.0,1.62483763694763,17.5679664611816,0.0,0.0,0.742307484149933,17.4255065917969,4.28445720672607,0.0,0.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0976628810167313,0.0,0.5,-0.0319355763494968,1.80209517478943,5.0,0.0,0.0,1.0,0,0.0,-0.0436616763472557,2.25,0.81649661064148,250.480194091797,0.0267658121883869,4.0,0.0,0.0,224.30989074707,0.371153742074966,0.0,0.0,0.0,0.0,0.0,188.053802490234,0.0,0.0,0.0,72.2740325927734,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -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%29,20.0,0.845352828502655,839.272521972656,0.155437618494034,3.2923891544342,,4.0,3.53175854682922,1.19791758060455,,0.0,0.232307806611061,70.0,0.897701799869537,0.444444447755814,1.14877307415009,1.0,201.0,751.039978027344,0.0240562614053488,0.98233950138092,0.0,0.843399822711945,0.0446354746818542,0.0,1.17047572135925,0.0,0.5,9.4819402694702,17.268913269043,2.40685200691223,,4.65874338150024,3.0,16.8272018432617,3.18138217926025,0.0,3.45096325874329,22.8779563903809,1.0,4.60920763015747,2.05048894882202,22.3252010345459,11.4222850799561,1.34426963329315,0.0,,18.8269233703613,0.646454393863678,0.0,7.04091262817383,0.361402928829193,0.0,0.800000011920929,-0.313795208930969,6.31335544586182,13.0666666030884,0.357702940702438,5.0,1.0,0,,0.216979131102562,5.91499996185303,4.63319873809814,802.583129882812,-0.09962410479784,3.81096410751343,0.155790910124779,0.0,886.057067871094,0.541360318660736,3.0,-0.0272636581212282,3.47127461433411,,0.0,1157.83947753906,1.65096366405487,2.17616105079651,45.060001373291,1106.03662109375,0.101817518472672,2.30306458473206,1.54986476898193,392.0,6.4474196434021,0.0680413842201233 -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%2C1-2H3,26.0,1.007479429245,1381.26000976562,0.205950379371643,4.78171539306641,3.0,2.0,6.22201204299927,1.80055010318756,3.0,2.0,0.284517794847488,86.0,2.22813415527344,0.444444447755814,3.04332137107849,0.0,247.0,535.090026855469,0.0161374304443598,3.2469265460968,0.0,0.892308473587036,0.0614824593067169,0.0,0.16666667163372,0.0,0.0,13.6315879821777,55.5998229980469,3.30192732810974,0.0,8.70742702484131,1.0,38.3745613098145,1.83426427841187,2.0,7.02948188781738,53.8121948242188,4.0,1.24957597255707,4.97243309020996,63.9124336242676,13.7591485977173,3.59452939033508,0.0,1.0,60.8240852355957,1.83714950084686,0.0,8.41483306884766,0.571382164955139,0.0,0.800000011920929,-0.443670034408569,7.67812013626099,16.0555553436279,1.00972270965576,3.0,0.0,0,0.0,0.329808801412582,6.96320009231567,5.65634155273438,1099.60949707031,-0.25175353884697,4.56599283218384,0.558323085308075,0.0,1237.93249511719,1.41261446475983,4.0,0.0662044435739517,4.40707874298096,0.0,0.111803397536278,1656.39868164062,0.57235711812973,3.02868127822876,82.4800033569336,1641.51721191406,0.112873218953609,3.35823965072632,1.80924606323242,612.0,3.48040437698364,0.0555555559694767 -InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,13.0,0.396574229001999,362.955688476562,0.131445854902267,1.6887115240097,,1.0,1.85322630405426,0.6910440325737,,1.0,0.117851130664349,50.0,0.455784529447556,0.428571432828903,0.461217373609543,1.0,113.0,374.019989013672,0.0277777779847383,0.420967876911163,0.0,0.855166912078857,0.0299263969063759,0.0,0.0,0.0,0.0,6.50210618972778,12.1344566345215,1.31037068367004,,3.62482666969299,4.0,11.4982776641846,1.50854408740997,0.0,2.39873814582825,14.9965543746948,1.0,0.908560276031494,1.55377316474915,14.3286466598511,8.26758480072021,0.873136222362518,1.0,,8.8303689956665,0.529244661331177,0.0,5.23638200759888,0.137390077114105,0.0,0.75,-0.0364430397748947,4.40548419952393,9.09090900421143,0.226103454828262,6.0,1.0,0,,-0.0264582820236683,4.13265323638916,3.509202003479,552.240356445312,0.00258159916847944,2.5,0.0990234687924385,1.0,598.297607421875,0.251727163791656,2.0,0.00217683892697096,2.18823194503784,,0.0,738.05859375,4.25141477584839,1.62847018241882,43.0900001525879,632.718444824219,0.0240562614053488,1.49750399589539,0.95981514453888,160.0,8.42163562774658,0.0833333358168602 -InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.182574182748795,0.333333343267441,0.0,0.0,19.0,176.009994506836,0.0,0.0,0.0,0.655768930912018,0.0,0.0,0.5,0.0,0.0,3.73167061805725,5.77446889877319,0.0,0.0,1.8791766166687,0.0,4.33209180831909,1.0,0.0,1.57642102241516,4.33209180831909,3.0,2.0,0.365148365497589,2.66418385505676,4.28445720672607,0.0,0.0,0.0,0.0,0.0,1.0,2.27005553245544,0.0831938609480858,0.0,0.5,-0.0340047217905521,1.80209517478943,5.0,0.0,0.0,0.0,0,1.0,-0.00635155150666833,2.25,0.81649661064148,145.791488647461,-0.00124065729323775,4.0,0.0,0.0,128.6171875,0.40824830532074,0.0,0.0,0.0,0.0,0.0,112.387542724609,0.0,0.0,20.2299995422363,41.4640045166016,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,7.0,0.239276692271233,423.092407226562,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,639.02001953125,0.0,0.0,0.0,0.928379833698273,0.0,0.0,0.111111111938953,0.0,0.0,8.69213008880615,22.2555065155029,0.0,0.0,6.37831497192383,0.0,15.6791410446167,3.31746673583984,0.0,4.67423439025879,14.6791410446167,6.0,0.0,3.70679569244385,16.4673233032227,7.65685415267944,2.539057970047,0.0,0.0,9.33957004547119,1.73737239837646,0.0,4.91421365737915,0.0553007423877716,0.0,0.800000011920929,-0.0291747413575649,3.12132024765015,10.0,1.28033006191254,0.0,0.0,0,0.0,-0.0144477123394608,9.0,1.95710682868958,698.294372558594,0.0287320986390114,9.14285755157471,0.717830061912537,2.0,660.261840820312,0.0,0.0,-0.0143068432807922,1.20710682868958,0.0,0.0,596.407104492188,5.26933193206787,0.728553414344788,50.5999984741211,511.983581542969,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,36.0,91.0100021362305,0.0286887660622597,0.0,0.0,0.445632696151733,0.0,0.0,0.0,0.0,0.0,3.33396482467651,6.35998821258545,0.0,0.0,1.84973108768463,5.0,6.33237028121948,0.0,2.0,1.02456390857697,6.33237028121948,0.0,0.0,0.566487431526184,3.16618514060974,4.24264049530029,0.312602013349533,0.0,1.0,0.0,0.172132596373558,0.0,3.0,0.0791397169232368,0.0,0.0,-0.0437007546424866,2.12132024765015,4.16666650772095,0.0,3.0,0.0,0,0.0,0.000813454913441092,2.22222232818604,1.5,211.321029663086,0.00331744039431214,1.33333337306976,0.0,0.0,211.235198974609,0.0,0.0,0.0,1.06066012382507,0.0,0.0,211.081634521484,6.08364343643188,0.75,12.8900003433228,105.502426147461,0.0,0.0,0.0,27.0,0.0,0.125 -InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,3.0,0.0,59.6695976257324,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,294.010009765625,0.0,0.0,0.0,0.913278877735138,0.0,0.0,0.0,0.0,0.0,4.40577745437622,6.35998821258545,0.0,0.0,2.61535501480103,0.0,5.16618537902832,1.80720400810242,0.0,1.49578189849854,4.16618537902832,2.0,0.0,0.807677507400513,3.16618514060974,4.8284273147583,0.394337564706802,1.0,0.0,2.16618514060974,0.144337564706802,0.0,2.91421365737915,0.0296331718564034,0.0,0.666666686534882,-0.0120891109108925,1.70710682868958,6.0,0.0,0.0,0.0,0,0.0,-0.00252518872730434,5.0,0.95710676908493,210.80305480957,-0.000196016000700183,5.33333349227905,0.0,3.0,185.226409912109,0.0,0.0,-6.19180627836613e-06,0.5,0.0,0.0,146.032409667969,3.96540641784668,0.25,26.0200004577637,102.211029052734,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,4.0,0.0,32.0823135375977,0.0,0.288675129413605,3.0,0.0,0.0,0.288675129413605,0.0,2.0,0.0,20.0,0.742307484149933,0.5,0.420848786830902,0.0,29.0,70.0299987792969,0.0,0.0,0.0,0.602641463279724,0.0,0.0,0.0,0.0,0.0,5.39324426651001,29.1382598876953,0.0,0.0,3.07471776008606,0.0,10.8552122116089,0.0,0.0,2.14031529426575,12.8069496154785,2.0,0.0,1.70443499088287,23.3289813995361,4.99156379699707,0.371153742074966,0.0,0.0,8.71275329589844,0.0,1.0,2.80806040763855,0.149364098906517,0.0,1.0,-0.0248940158635378,1.92166829109192,6.0,0.0,0.0,0.0,0,0.0,-0.0746820494532585,3.20000004768372,1.39384686946869,310.086273193359,-3.46944695195361e-18,3.0,0.0,1.0,289.183959960938,0.327326834201813,0.0,0.0248940158635378,0.288675129413605,0.0,0.0,263.730133056641,0.5,0.0,0.0,160.229598999023,0.0,0.577350258827209,0.0,31.0,2.0,0.0 -InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,10.0,0.367851138114929,267.409027099609,0.142258897423744,0.997230291366577,,1.0,1.22434425354004,0.492799282073975,,2.0,0.0,44.0,0.305482387542725,0.428571432828903,0.354761809110641,1.0,102.0,394.010009765625,0.0277777779847383,0.333453446626663,0.0,0.898347020149231,0.0320644564926624,0.0,0.0,0.0,0.0,6.17082834243774,10.7744693756104,0.333333343267441,,3.6056342124939,4.0,10.3320922851562,1.96925938129425,0.0,2.41644716262817,12.6641836166382,1.0,0.471404522657394,1.47501540184021,10.6641836166382,7.39734125137329,0.95128971338272,0.0,,6.33209180831909,0.580445826053619,0.0,4.8256983757019,0.0561559088528156,0.0,0.75,-0.0182655863463879,3.91457271575928,8.10000038146973,0.232842564582825,5.0,0.0,0,,-0.011628333479166,4.0,2.83235192298889,485.912841796875,-0.000778950634412467,2.65088748931885,0.113158099353313,2.0,515.63671875,0.192386731505394,2.0,0.00791799835860729,2.026038646698,,0.0,607.897399902344,6.67872285842896,1.59341299533844,20.2299995422363,488.235931396484,0.0,0.841260969638824,0.735702276229858,127.0,7.00378656387329,0.0833333358168602 -InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,25.0,0.617735326290131,1018.21472167969,0.181061014533043,4.84337615966797,,1.0,7.23388910293579,1.17534625530243,,0.0,0.426677763462067,72.0,1.10364389419556,0.333333343267441,1.3950297832489,1.0,147.0,231.070007324219,0.0180421955883503,1.71381533145905,1.35614991188049,0.633852303028107,0.069353960454464,0.0,0.0,1.0,1.01626551151276,9.14608192443848,62.4904251098633,6.08364343643188,,4.50844240188599,1.0,23.2541599273682,0.400000005960464,1.0,3.40737676620483,35.7368354797363,0.0,1.61098504066467,2.33019018173218,49.3147354125977,11.5854215621948,1.52313899993896,0.0,,50.1406707763672,0.954002976417542,0.0,7.02327442169189,0.44661208987236,0.0,0.5,-0.121785074472427,6.13390111923218,13.0666666030884,0.413281440734863,5.0,0.0,0,,-0.0694768130779266,5.36507940292358,5.05175018310547,827.103698730469,0.0156904235482216,2.57142853736877,0.124773688614368,0.0,956.59130859375,0.566908895969391,5.0,-0.173862144351006,4.09292221069336,,0.0,1319.25024414062,0.5,3.10670733451843,80.6699981689453,1377.41674804688,0.114159189164639,2.9537787437439,1.49760687351227,332.0,5.08567523956299,0.0453609228134155 -InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,15.0,0.300789654254913,406.621185302734,0.205950379371643,2.67232036590576,,0.0,3.43565249443054,0.867978751659393,,0.0,0.272165536880493,52.0,0.785635828971863,0.333333343267441,1.00164878368378,1.0,99.0,86.0400009155273,0.020833333954215,0.959239423274994,0.0,0.589665532112122,0.0669791772961617,0.0,0.0,0.0,0.0,6.81691455841064,27.559965133667,3.53277564048767,,3.48580765724182,2.0,15.4017524719238,0.0,0.0,2.71470260620117,23.6373195648193,0.0,0.0,1.72222471237183,29.6674747467041,8.43072128295898,1.1171270608902,0.0,,25.1841659545898,0.512417256832123,0.0,5.14706563949585,0.219699308276176,0.0,0.5,-0.0362809859216213,4.55936288833618,9.09090900421143,0.259016811847687,5.0,0.0,0,,-0.0604977905750275,3.59999990463257,3.78272390365601,628.995300292969,0.0258598495274782,1.9753086566925,0.0487439334392548,0.0,705.429748535156,0.466561853885651,4.0,-0.080981157720089,2.47126626968384,,0.0,919.865051269531,1.5,1.70471298694611,44.0200004577637,806.413208007812,0.0731925070285797,2.11262774467468,0.922798097133636,148.0,6.60385465621948,0.0555555559694767 -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%29,16.0,0.663434386253357,621.462097167969,0.184195280075073,2.12706422805786,,1.0,2.76955556869507,0.964203774929047,,1.0,0.16666667163372,60.0,0.960093557834625,0.5,0.797893106937408,0.0,155.0,328.040008544922,0.0240562614053488,0.88656210899353,0.0,0.809719264507294,0.0653127580881119,0.0,0.0,0.0,0.0,8.60137176513672,29.559965133667,2.40685200691223,0.0,4.60340785980225,3.0,17.5679378509521,1.14297616481781,1.0,3.29439663887024,26.1910629272461,1.0,0.934275984764099,2.21659779548645,32.6824417114258,9.8449354171753,1.07499957084656,0.0,0.0,18.1761169433594,0.706988573074341,0.0,6.13022899627686,0.186987280845642,0.0,1.0,-0.0831747055053711,5.38276815414429,11.0769233703613,0.341370403766632,6.0,1.0,0,,-0.00109663745388389,5.02422142028809,4.13940525054932,780.319885253906,-0.022501839324832,3.32409977912903,0.169737562537193,1.0,855.311401367188,0.472573101520538,3.0,0.0105084888637066,2.60883259773254,,0.0,1078.45239257812,2.14426136016846,2.00753474235535,32.5900001525879,948.019287109375,0.107142858207226,1.94286894798279,1.16523063182831,262.0,7.57937431335449,0.0680413842201233 -InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,5.0,0.125,142.963150024414,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,473.010009765625,0.0,0.0,0.0,0.830860197544098,0.0,0.0,0.0,0.0,0.0,5.68985414505005,8.77446937561035,0.0,0.0,3.52333450317383,0.0,7.33209180831909,2.00414514541626,0.0,2.13782024383545,6.33209180831909,2.0,0.0,1.26166725158691,5.33209180831909,6.24264049530029,0.715356767177582,0.0,0.0,4.33209180831909,0.380833625793457,0.0,3.91421365737915,0.0834003686904907,0.0,0.75,-0.0336307436227798,2.41421365737915,8.0,0.180901706218719,0.0,0.0,0,1.0,-0.00744553282856941,7.0,1.45710682868958,301.117340087891,-0.000603174732532352,7.19999980926514,0.0559016987681389,5.0,277.572448730469,0.0,0.0,-2.04328189283842e-05,0.853553414344788,0.0,0.0,238.547988891602,7.47342491149902,0.478553384542465,20.2299995422363,191.887344360352,0.0,0.0,0.25,84.0,0.0,0.0 -InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,21.0,0.999250411987305,759.052734375,0.296457827091217,3.88291001319885,,1.0,5.82933282852173,0.936020135879517,,0.0,0.366430789232254,68.0,0.807193577289581,0.5,1.04036831855774,3.0,126.0,328.019989013672,0.0458199754357338,1.23700845241547,0.200000002980232,0.768066763877869,0.0813846960663795,0.0,0.0,1.0,0.0,7.20324802398682,14.5489377975464,6.08364343643188,0.0,4.06294870376587,4.0,14.6641836166382,1.21097099781036,0.0,3.06630897521973,21.3283672332764,1.0,2.12570738792419,2.142906665802,23.3246440887451,9.42228507995605,1.44834184646606,0.0,0.0,17.3246440887451,0.94621068239212,0.0,6.19837713241577,0.247973918914795,0.0,1.0,-0.0791632160544395,5.66155290603638,9.55102062225342,0.456372708082199,7.0,3.0,0,,-0.00159189652185887,3.63000011444092,4.92224454879761,786.099060058594,-0.00467070564627647,1.64609050750732,0.210962742567062,0.0,920.991394042969,0.398631721735001,2.0,-0.121708437800407,3.94540333747864,,0.0,1287.29638671875,4.50879764556885,3.09712505340576,34.1399993896484,1231.669921875,0.0820378512144089,2.51141977310181,1.76591432094574,218.0,10.5838384628296,0.128694251179695 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,7.0,0.0,129.127227783203,0.16666667163372,1.09341299533844,,0.0,1.02022004127502,0.577350258827209,,0.0,0.0,36.0,0.407200127840042,0.25,0.558491766452789,0.0,54.0,88.0199966430664,0.0277777779847383,0.437553197145462,0.0,0.428408741950989,0.0629940778017044,0.0,0.0,0.0,0.0,5.57718801498413,23.4255065917969,0.5,0.0,2.95526051521301,4.0,11.9034748077393,0.0,0.0,2.31276178359985,17.8069496154785,0.0,0.0,1.25685811042786,14.8069496154785,5.98312759399414,0.896338224411011,0.0,0.0,14.6162281036377,0.384884566068649,0.0,3.78769373893738,0.0518310517072678,0.0,0.333333343267441,-0.0133705800399184,3.37694931030273,6.125,0.187847107648849,6.0,0.0,0,,-0.00369076454080641,2.51999998092651,2.19858479499817,457.002960205078,-0.0207556448876858,1.79999995231628,0.0,0.0,486.5703125,0.377964466810226,2.0,0.0119014633819461,1.73736357688904,,0.0,571.2197265625,3.53277564048767,0.971404492855072,0.0,384.018829345703,0.0,0.741581618785858,0.451184451580048,61.0,5.11154460906982,0.0833333358168602 -InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,9.0,0.364276707172394,381.972747802734,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.0,0.0,42.0,0.0,0.454545468091965,0.0,0.0,182.0,1164.01000976562,0.0,0.0,0.0,0.998250663280487,0.0,0.0,0.0,0.0,0.0,8.64841842651367,12.3599882125854,0.0,0.0,5.61535501480103,0.0,11.1661853790283,2.20812511444092,0.0,3.61710214614868,10.1661853790283,2.0,0.0,2.30767750740051,9.16618537902832,9.0710678100586,1.45499777793884,1.0,0.0,8.16618537902832,0.903838753700256,0.0,5.91421365737915,0.0296331718564034,0.0,0.833333313465118,-0.0120891109108925,3.82842707633972,12.0,0.550722181797028,0.0,0.0,0,0.0,-0.00252518872730434,11.0,2.45710682868958,556.088806152344,-0.000196016044355929,11.1111106872559,0.326919376850128,9.0,529.158081054688,0.0,0.0,-6.19201682638959e-06,1.56066012382507,0.0,0.0,486.497344970703,15.159595489502,0.978553414344788,26.0200004577637,436.107696533203,0.0,0.0,0.603553414344788,286.0,0.0,0.0 -InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,13.0,0.19245009124279,247.103988647461,0.184195280075073,2.45907616615295,,0.0,2.35705637931824,0.607487261295319,,0.0,0.19245009124279,46.0,0.582990348339081,0.400000005960464,0.629416704177856,1.0,74.0,106.029998779297,0.0240562614053488,0.51647961139679,0.0,0.585066616535187,0.0502585358917713,0.0,0.0,1.0,0.0,5.72950744628906,19.9892673492432,2.38110160827637,,3.02432322502136,3.0,12.8656148910522,0.0,1.0,2.16038513183594,18.3991374969482,0.0,0.0,1.44714856147766,21.2647514343262,7.56047773361206,0.830850064754486,0.0,,18.9057903289795,0.374910205602646,0.0,4.75321865081787,0.23455548286438,0.0,0.666666686534882,-0.0614552386105061,3.95757436752319,8.10000038146973,0.143817186355591,5.0,0.0,0,,0.0141267096623778,3.40828394889832,3.25214004516602,470.634307861328,-0.169323801994324,1.75,0.0323382578790188,0.0,521.519958496094,0.29038667678833,3.0,0.100464761257172,2.55553245544434,,0.0,655.822326660156,2.94168281555176,1.23876953125,17.0699996948242,554.612243652344,0.0629940778017044,1.53953051567078,0.652908384799957,112.0,6.4474196434021,0.0680413842201233 -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-1,29.0,0.470672875642776,1301.06066894531,0.206136032938957,7.42279386520386,0.0,3.0,7.93607807159424,1.35082602500916,0.0,3.0,0.70412415266037,78.0,1.76436161994934,0.999000012874603,2.40301728248596,0.0,1935228928.0,817.059997558594,0.0125000001862645,2.03700923919678,0.75,,0.0267489869147539,0.0,0.655185341835022,0.0,0.0,9.44855976104736,22.7071685791016,2.67269611358643,0.0,5.36419868469238,0.0,17.6610164642334,3.62324571609497,2.0,3.95621991157532,26.570405960083,3.0,3.44513130187988,3.07224202156067,33.3180313110352,12.3449354171753,2.00854969024658,0.0,0.0,33.7520942687988,0.878888666629791,1.0,7.48443508148193,0.482461780309677,0.0,999.0009765625,-0.325257003307343,6.53431987762451,17.0,0.451658934354782,0.0,3.0,0,1.0,0.316541910171509,6.80529308319092,5.59839677810669,959.0341796875,-0.429565012454987,3.0625,0.10938274115324,3.0,1108.70446777344,0.659630239009857,0.0,0.204774990677834,4.94639730453491,1.0,0.0510310381650925,1572.98266601562,1.31037068367004,2.32439947128296,85.0800018310547,1745.47399902344,0.247892439365387,3.90695214271545,1.78029310703278,16000000000.0,4.22385740280151,0.0481125228106976 -InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,14.0,0.833333313465118,536.088928222656,0.144337564706802,1.27903914451599,,0.0,1.57908487319946,0.40824830532074,,0.0,0.0,62.0,0.225176215171814,0.5,0.293217599391937,0.0,174.0,420.010009765625,0.0641500279307365,0.297540485858917,0.0,0.781428396701813,0.0261891391128302,0.0,0.0,0.0,0.0,7.18175077438354,13.7744693756104,0.5,0.0,4.22961568832397,10.0,14.6641836166382,0.0,0.0,2.72816705703735,18.3283672332764,0.0,0.0,1.72211253643036,15.3283681869507,8.93287467956543,1.11315596103668,0.0,0.0,10.6641836166382,0.711324274539948,0.0,6.44948959350586,0.116519190371037,0.0,1.0,-0.0512294694781303,5.24377393722534,9.55102062225342,0.233821958303452,12.0,0.0,0,,-0.018239164724946,5.02422142028809,4.11615657806396,675.89208984375,0.00758837070316076,3.0,0.130945697426796,0.0,741.601379394531,0.136082768440247,2.0,0.00316379801370203,3.31708836555481,,0.0,903.987609863281,13.9952611923218,2.63299322128296,9.22999954223633,754.658752441406,0.0,0.813052535057068,1.23148417472839,264.0,8.07939052581787,0.20412415266037 -InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,14.0,0.644144058227539,499.203460693359,0.142258897423744,0.95495480298996,,1.0,1.23672640323639,0.492799282073975,,5.0,0.0,60.0,0.237791046500206,0.454545468091965,0.239170983433723,0.0,233.0,907.02001953125,0.0277777779847383,0.245989620685577,0.0,0.97898268699646,0.027377737686038,0.0,0.0,0.0,0.0,8.83053398132324,15.1344566345215,0.333333343267441,,5.30994844436646,4.0,14.8303689956665,2.04400444030762,0.0,3.47815752029419,17.3286457061768,2.0,0.239045724272728,2.14671945571899,15.3286466598511,10.2257680892944,1.28291130065918,1.0,,10.8303689956665,0.800253391265869,0.0,6.8256983757019,0.157955780625343,0.0,0.833333313465118,-0.0744699761271477,5.32878637313843,12.0714282989502,0.359622985124588,6.0,0.0,0,,-0.00885760132223368,7.3125,3.85135436058044,687.497192382812,0.00143634167034179,5.48096895217896,0.191149234771729,4.0,716.25244140625,0.164266422390938,2.0,-0.0259724296629429,2.65435647964478,,0.0,812.500793457031,11.0447807312012,2.11682486534119,35.25,700.07470703125,0.0,0.841260969638824,1.1727306842804,385.0,6.27247476577759,0.0833333358168602 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,17.0,0.181443691253662,508.041900634766,0.226804599165916,3.69016051292419,,0.0,5.03910875320435,1.04875481128693,0.0,0.0,0.494387745857239,54.0,1.61306118965149,0.400000005960464,1.93038213253021,0.0,89.0,59.0499992370605,0.0180421955883503,2.25873851776123,0.0,0.563567996025085,0.0899004265666008,0.0,0.0,0.0,0.0,8.06013774871826,42.6254844665527,6.08364343643188,0.0,4.06874370574951,1.0,19.1390419006348,0.0,0.0,3.38711333274841,32.2780838012695,0.0,0.0,2.63020372390747,54.5675621032715,8.59385776519775,1.46405327320099,0.0,0.0,43.2092895507812,0.698326647281647,0.0,5.03658103942871,0.187801614403725,0.0,0.666666686534882,-0.0110658500343561,4.76762008666992,9.09090900421143,0.331065982580185,6.0,0.0,0,1.0,-0.0858092233538628,3.1640625,4.19739627838135,811.440490722656,-0.0311210956424475,1.60000002384186,0.0646923407912254,0.0,921.857727050781,0.666701912879944,5.0,-0.00578688457608223,2.53098058700562,0.0,0.0,1244.58850097656,0.0,1.52339267730713,20.2299995422363,1129.6298828125,0.241435110569,2.88704609870911,0.753461480140686,140.0,3.04182171821594,0.0453609228134155 -InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,10.0,0.117851130664349,275.556518554688,0.0,1.21298611164093,0.0,2.0,0.922589004039764,0.577350258827209,2.0,3.0,0.0,42.0,0.142258897423744,0.5,0.173112526535988,0.0,118.0,374.040008544922,0.0,0.0976081639528275,0.25,0.61138242483139,0.0,0.0,0.125,0.0,1.41421353816986,6.75431346893311,14.0978765487671,0.5,0.0,3.51516723632812,0.0,11.9925518035889,1.97590124607086,2.0,1.78681898117065,14.5414896011353,4.0,1.03279554843903,0.899325549602509,11.9925518035889,8.69023418426514,0.541888475418091,0.0,0.0,13.7620601654053,0.185395404696465,0.0,5.20190715789795,0.566212594509125,0.0,1.0,-0.290453940629959,4.02339601516724,11.0,0.0980647280812263,0.0,2.0,0,0.0,0.0839902088046074,6.69421482086182,2.36768674850464,339.465759277344,-0.320293962955475,6.40000009536743,0.0294627826660872,1.0,334.060577392578,0.117851130664349,0.0,0.400587230920792,1.90818750858307,2.0,0.0,353.468536376953,0.793700516223907,0.638071179389954,52.5999984741211,310.671905517578,0.0,0.741581618785858,0.461294502019882,184.0,3.0,0.0 -InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,15.0,0.157134845852852,383.581726074219,0.205950379371643,3.20645904541016,0.0,2.0,3.24168944358826,0.896162390708923,0.0,0.0,0.19245009124279,52.0,0.603042721748352,0.5,0.768009126186371,2.0,91.0,251.029998779297,0.0161374304443598,0.667647838592529,0.0,0.665795087814331,0.047560453414917,0.0,0.25,0.0,0.0,6.41899108886719,12.4944448471069,3.53277564048767,0.0,3.22177743911743,1.0,11.8306474685669,1.43721640110016,1.0,2.39094519615173,16.5502986907959,2.0,3.56158328056335,1.4373961687088,16.6610164642334,8.43072128295898,0.955250024795532,0.0,1.0,13.4082860946655,0.37660425901413,0.0,5.14706563949585,0.240013897418976,0.0,1.0,-0.0934025794267654,4.60324668884277,9.09090900421143,0.196714133024216,2.0,0.0,0,1.0,-0.00152873003389686,3.59999990463257,3.48151588439941,521.010314941406,-0.0877346470952034,1.9753086566925,0.0188940335065126,0.0,579.749267578125,0.385937005281448,4.0,0.0835103020071983,3.08074188232422,0.0,0.0,762.898803710938,0.333333343267441,1.3610360622406,56.9099998474121,679.174926757812,0.0485843904316425,1.81169605255127,0.993793487548828,146.0,4.52174520492554,0.0555555559694767 -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%29,26.0,0.504473328590393,1117.29040527344,0.212378948926926,5.82971620559692,0.0,3.0,6.42111015319824,1.62954914569855,0.0,3.0,0.537457466125488,78.0,1.68842089176178,0.5,1.95856809616089,0.0,186.0,916.049987792969,0.0125000001862645,1.74079990386963,0.75,0.674463391304016,0.0339611135423183,0.0,0.721124768257141,0.0,0.0,9.89577293395996,19.0433826446533,1.98270320892334,0.0,5.52292728424072,0.0,17.6610164642334,3.20689177513123,2.0,4.52157688140869,26.570405960083,3.0,3.23092126846313,3.01117062568665,30.3180313110352,12.3449354171753,1.77189135551453,0.0,0.0,27.7555408477783,1.13936233520508,1.0,7.41955661773682,0.408514052629471,0.0,1.0,-0.299252420663834,6.89791011810303,14.0625,0.693178296089172,0.0,3.0,0,2.0,0.287437975406647,5.55765581130981,5.3201150894165,929.873413085938,-0.339144915342331,3.02972650527954,0.138148695230484,3.0,1059.33142089844,0.97584980726242,0.0,0.154185548424721,4.18235349655151,1.0,0.0625,1469.98852539062,1.65096366405487,2.53088140487671,82.25,1524.26782226562,0.120710678398609,3.66228413581848,1.98396909236908,418.0,4.6288104057312,0.0481125228106976 -InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,10.0,0.144337564706802,376.435211181641,0.0,0.594861328601837,0.0,2.0,0.55258584022522,0.20412415266037,0.0,6.0,0.0,40.0,0.235278815031052,0.5,0.268184781074524,0.0,116.0,731.02001953125,0.0,0.273091167211533,0.0,0.597459673881531,0.0,0.0,0.125,1.0,0.0,7.675452709198,12.1344566345215,0.0,1.0,4.54057025909424,0.0,10.8306474685669,4.01203870773315,0.0,2.84848475456238,10.8858366012573,4.0,0.0,1.74683237075806,10.9965543746948,8.52709770202637,0.9396213889122,0.0,0.0,9.99655437469482,0.638830482959747,0.0,5.34606504440308,0.214923158288002,0.0,1.0,-0.170691668987274,3.55873084068298,11.0,0.288551181554794,0.0,0.0,0,0.0,0.102688163518906,8.10000038146973,2.509202003479,486.927520751953,-0.0304331202059984,6.40000009536743,0.111803397536278,4.0,479.509063720703,0.129099443554878,0.0,-0.00828574597835541,1.53818440437317,1.0,0.0,485.759246826172,8.17888736724854,1.07014954090118,20.3099994659424,451.659790039062,0.0,0.492799282073975,0.564968049526215,188.0,0.0,0.0 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,12.0,0.0,0.5,0.0,0.0,9.0,4.03000020980835,0.0,0.0,0.0,0.644046783447266,0.0,0.0,0.0,0.0,0.0,3.97903060913086,27.1382598876953,0.0,0.0,1.96396100521088,0.0,8.85521221160889,0.0,0.0,2.22692251205444,26.1382598876953,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.0,1.73205077648163,0.146240457892418,0.0,1.0,-0.109680347144604,1.73205077648163,4.0,0.0,0.0,0.0,0,0.0,0.0365601144731045,1.33333337306976,0.0,177.885971069336,0.0,,0.0,0.0,151.20263671875,0.841697573661804,0.0,0.0,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0 -InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,6.0,0.0,101.099388122559,0.0,0.348461717367172,,1.0,0.288675129413605,0.288675129413605,,3.0,0.0,28.0,0.157735019922256,0.5,0.111535504460335,0.0,63.0,233.039993286133,0.0,0.0604902915656567,0.16666667163372,0.611351072788239,0.0,0.0,0.0,0.0,0.0,4.87120962142944,10.2689142227173,0.0,,2.46224331855774,0.0,8.5779161453247,1.04004192352295,0.0,1.54006576538086,8.38411331176758,2.0,0.0,0.779219269752502,7.32864665985107,6.40577745437622,0.340360075235367,0.0,,5.0517430305481,0.131200969219208,0.0,3.80806040763855,0.147763907909393,0.0,1.0,-0.063737653195858,2.65564846992493,8.0,0.0129099441692233,0.0,0.0,0,,0.0357097610831261,5.14285707473755,1.74740028381348,237.010757446289,-0.0688305199146271,5.0,0.0,1.0,226.8486328125,0.141421362757683,0.0,0.0510735474526882,0.75670999288559,,0.0,218.666793823242,2.38110160827637,0.492799282073975,52.9000015258789,164.978500366211,0.0,0.492799282073975,0.144337564706802,76.0,0.0,0.0 -InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,10.0,0.176776692271233,162.610809326172,0.142258897423744,1.40829122066498,,1.0,1.30473780632019,0.402368932962418,,0.0,0.117851130664349,40.0,0.426612436771393,0.400000005960464,0.401657193899155,2.0,67.0,184.009994506836,0.0277777779847383,0.321676075458527,0.0,0.666839718818665,0.0416666679084301,0.0,0.0,0.0,0.0,5.25661468505859,9.35998821258545,1.0,,2.8009569644928,4.0,9.16618537902832,1.70639371871948,0.0,1.92672479152679,11.1661853790283,1.0,1.41421353816986,1.26551902294159,10.3323707580566,6.69023466110229,0.69834315776825,0.0,,5.4985556602478,0.362319260835648,0.0,4.3425350189209,0.0959816724061966,0.0,0.666666686534882,-0.0282039176672697,3.43006896972656,7.11111116409302,0.106514222919941,4.0,0.0,0,,-0.0172173585742712,3.23966932296753,2.81349611282349,417.618835449219,0.00482364930212498,1.70414197444916,0.0263114888221025,0.0,450.041473388672,0.216506347060204,2.0,-0.00746761634945869,1.99955224990845,,0.0,544.014892578125,5.08567523956299,1.20977282524109,23.7900009155273,429.316986083984,0.0416666679084301,1.06903564929962,0.469913214445114,86.0,5.67623996734619,0.0833333358168602 -InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,5.0,0.0,290.205688476562,0.0,0.333333343267441,0.0,4.0,0.666666686534882,0.81649661064148,0.0,0.0,0.0,30.0,1.29741632938385,0.400000005960464,0.749063670635223,0.0,56.0,385.019989013672,0.0,1.49812734127045,0.0,0.720121324062347,0.0,0.0,1.62865054607391,0.0,0.0,7.27469635009766,20.2555065155029,0.333333343267441,0.0,4.6569766998291,0.0,16.4673233032227,0.0,0.0,4.90007734298706,18.0187110900879,4.0,4.0,2.96936440467834,11.6791410446167,6.56891393661499,1.49812734127045,0.0,0.0,4.0,1.49812734127045,2.0,3.62589764595032,0.0211567878723145,0.0,0.666666686534882,0.0001715820399113,3.3650438785553,8.0,0.0,0.0,0.0,0,0.0,-0.0134859783574939,3.9375,1.32136726379395,641.813232421875,-0.000799812085460871,7.19999980926514,0.0,2.0,626.6025390625,1.22398006916046,0.0,0.00290758442133665,0.666666686534882,0.0,0.0,624.65625,0.0,0.666666686534882,50.5999984741211,409.367797851562,0.0,0.577350258827209,0.0,74.0,0.0,0.0 -InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,9.0,0.235702261328697,178.080841064453,0.0589255653321743,1.05473780632019,,0.0,1.04044008255005,0.5,,0.0,0.16666667163372,40.0,0.239709228277206,0.400000005960464,0.211746796965599,1.0,69.0,184.020004272461,0.0320750139653683,0.159806162118912,0.0,0.609924972057343,0.0160375069826841,0.0,0.0,0.0,0.0,4.83396482467651,10.1344566345215,1.0,,2.63429045677185,5.0,9.49827766418457,0.0,1.0,1.71463215351105,12.0517435073853,0.0,0.0,1.04722607135773,9.99655437469482,6.69023466110229,0.596021771430969,0.0,,5.99655437469482,0.339151322841644,0.0,4.30453062057495,0.0980260223150253,0.0,0.666666686534882,-0.0554384179413319,3.6421070098877,7.11111116409302,0.0846979916095734,5.0,1.0,0,,0.00853497348725796,3.23966932296753,2.59263896942139,404.672241210938,-0.00204255152493715,2.0,0.030381890013814,0.0,432.809356689453,0.139235034584999,1.0,-6.61789745208807e-05,1.80083346366882,,0.0,511.568756103516,6.08364343643188,1.25044357776642,44.0800018310547,389.013366699219,0.0186339002102613,1.04044008255005,0.451184451580048,88.0,4.74510288238525,0.102062076330185 -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%29,14.0,0.523541152477264,453.390502929688,0.131445854902267,1.85713529586792,,2.0,2.37660932540894,2.69104409217834,,1.0,0.117851130664349,74.0,0.339063942432404,0.999000012874603,0.398394554853439,0.0,1935228928.0,689.070007324219,0.0277777779847383,0.391990125179291,0.000134164074552245,,0.0299263969063759,0.0,9.99999971718069e-10,0.0,5.98139536123199e-07,10.0411748886108,27.36008644104,1.65096366405487,,5.72695827484131,4.0,26.501443862915,0.000157717935508117,1.0,3.90285086631775,26.4227981567383,2.0,9.30241731111892e-05,1.39776146411896,15.9928302764893,13.4746913909912,0.88006979227066,1.0,,12.9928302764893,0.505882740020752,0.0,7.73638200759888,0.50348836183548,0.0,999.0009765625,-0.267260909080505,7.79781627655029,17.0,0.195860132575035,0.0,1.0,0,,0.0627587363123894,8.16326522827148,3.52571153640747,744.509521484375,-0.0235917773097754,10.8512115478516,0.0858547315001488,5.0,768.106201171875,0.746997714042664,2.0,-0.0861884877085686,2.68889904022217,,0.0646305605769157,949.943603515625,3.92513632774353,1.85662066936493,115.069999694824,654.343017578125,0.0138888889923692,1.369384765625,0.889695107936859,60000002048.0,7.27411651611328,0.0833333358168602 -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%2C1-2H3,25.0,1.32686877250671,1136.38024902344,0.096225045621395,2.58277082443237,,2.0,3.4168872833252,0.804737865924835,2.0,6.0,0.235702261328697,88.0,0.470791757106781,0.5,0.549710690975189,2.0,400.0,1384.0400390625,0.0277777779847383,0.591486513614655,0.16666667163372,0.827790975570679,0.0277777779847383,0.0,0.0714285746216774,0.0,1.15470051765442,12.1850347518921,23.0978755950928,2.94168281555176,0.0,7.12942743301392,4.0,21.9925518035889,3.50760173797607,2.0,4.55974960327148,27.5414905548096,4.0,1.17348229885101,2.79607033729553,28.9851036071777,14.7946825027466,1.55821263790131,0.0,0.0,26.9851036071777,0.951488316059113,0.0,9.6850700378418,0.543883979320526,0.0,1.0,-0.370086222887039,7.632896900177,18.0499992370605,0.520785868167877,4.0,2.0,0,0.0,0.168585374951363,10.6875,5.89084339141846,982.750549316406,-0.0214339457452297,7.02551031112671,0.289397418498993,4.0,1060.421875,0.25,2.0,0.0123500721529126,4.20448064804077,2.0,0.0,1283.79650878906,10.2197999954224,3.15141296386719,52.5999984741211,1281.34143066406,0.0277777779847383,1.99718797206879,2.12307548522949,961.0,11.9879331588745,0.0833333358168602 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.0,0.0,0.0,0.0,0.433012694120407,0.0,1.0,0.0,0.288675129413605,0.0,2.0,0.0,26.0,0.20412415266037,0.333333343267441,0.216506347060204,0.0,29.0,226.020004272461,0.0721687823534012,0.0,0.0,0.598579823970795,0.0,0.0,0.0,0.0,0.0,3.99156379699707,6.71997594833374,0.0,0.0,2.36180734634399,0.0,6.66474103927612,0.666666686534882,0.0,1.62993609905243,8.02472877502441,4.0,1.0,1.02604758739471,2.0,4.40577745437622,0.649519026279449,0.0,0.0,0.0,0.144337564706802,1.0,2.8938467502594,0.126900359988213,0.0,0.5,-0.0846203714609146,2.38962864875793,4.16666650772095,0.0,0.0,0.0,0,0.0,0.0128357857465744,1.63265311717987,1.64384686946869,240.728927612305,0.00833440199494362,0.979591846466064,0.0,0.0,249.101669311523,0.144337564706802,0.0,0.0,1.12993609905243,0.0,0.0,279.905395507812,1.0,0.288675129413605,25.7800006866455,68.8050308227539,0.0,0.40824830532074,0.0,26.0,1.0,0.144337564706802 -InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,7.0,0.144337564706802,112.1103515625,0.0721687823534012,0.594861328601837,0.0,1.0,0.492799282073975,0.20412415266037,0.0,1.0,0.0,34.0,0.19669634103775,0.400000005960464,0.19669634103775,0.0,60.0,233.009994506836,0.0248451996594667,0.131130903959274,0.0,0.854064106941223,0.0175682101398706,0.0,0.0,0.0,0.0,4.96372127532959,8.35998821258545,0.0,0.0,2.83114099502563,4.0,8.33237075805664,1.67081260681152,1.0,1.67462837696075,9.49855613708496,1.0,0.5,1.08838546276093,7.33237028121948,5.81999111175537,0.607262790203094,0.0,1.0,3.0,0.33952996134758,0.0,3.9318516254425,0.0777793452143669,0.0,0.666666686534882,-0.0330088958144188,2.91228413581848,6.125,0.10484915971756,4.0,0.0,0,0.0,-0.0127048436552286,3.11111116409302,2.30209517478943,350.714263916016,0.00502702174708247,1.79999995231628,0.0351364202797413,1.0,363.7353515625,0.0912870913743973,1.0,0.00165419722907245,1.59538793563843,0.0,0.0,407.6005859375,5.08567523956299,1.10517168045044,12.8900003433228,297.497406005859,0.0,0.492799282073975,0.348461717367172,64.0,3.04182171821594,0.102062076330185 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,4.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,1.4578629732132,0.333333343267441,0.0,0.0,24.0,5.03999996185303,0.0,0.0,0.0,0.594177007675171,0.0,0.0,0.0,0.0,0.0,5.53557348251343,36.8510131835938,1.0,0.0,2.51778674125671,0.0,12.8069496154785,0.0,2.0,2.41960763931274,29.2324562072754,0.0,0.0,1.28571426868439,34.8510131835938,5.154700756073,0.0,0.0,0.0,0.0,0.0,0.0,2.64273452758789,0.134521722793579,0.0,0.5,-0.0448405742645264,2.48803377151489,6.0,0.0,0.0,2.0,0,0.0,-0.0672608613967896,2.22222232818604,1.33333337306976,374.542022705078,0.0448405742645264,3.0,0.0,0.0,360.666381835938,0.642857134342194,0.0,0.0,0.0,0.0,0.0,356.131713867188,0.0,0.0,0.0,182.736328125,0.413265317678452,1.33333337306976,0.0,29.0,0.0,0.0 -InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,10.0,0.450523793697357,363.178253173828,0.0721687823534012,0.61237245798111,,1.0,0.649519026279449,0.20412415266037,,4.0,0.0,46.0,0.219416096806526,0.5,0.273001730442047,1.0,135.0,619.0,0.0320750139653683,0.2559854388237,0.0,0.789405584335327,0.0226804614067078,0.0,0.0,0.0,0.0,7.21517848968506,11.0,0.0,,4.47134399414062,5.0,11.0,2.186856508255,0.0,2.94270539283752,12.0,1.0,0.200000002980232,1.911829829216,10.0,7.94131135940552,1.22380137443542,0.0,,7.0,0.754431247711182,0.0,5.43185186386108,0.00121112167835236,0.0,1.0,-0.000284783745883033,3.99981784820557,9.09090900421143,0.396628767251968,5.0,0.0,0,,-0.000266181479673833,5.625,2.94067072868347,567.954345703125,-4.99246998515446e-05,3.78698229789734,0.202804580330849,4.0,588.853271484375,0.117851130664349,1.0,-4.46508829554659e-06,2.15882754325867,,0.0,651.755249023438,13.4157161712646,1.57320654392242,0.0,538.91259765625,0.0,0.433012694120407,0.78147441148758,182.0,4.79707670211792,0.102062076330185 -InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,8.0,0.0833333358168602,70.842643737793,0.16666667163372,1.04044008255005,,1.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.370301723480225,0.25,0.283422887325287,1.0,54.0,200.009994506836,0.0277777779847383,0.246867805719376,0.0,0.53273618221283,0.0402003787457943,0.0,0.0,0.0,0.0,4.75661468505859,8.77446937561035,1.0,,2.5509569644928,4.0,8.33209228515625,1.3731781244278,0.0,1.78648662567139,10.6641836166382,1.0,1.41421353816986,1.11545419692993,8.99627590179443,5.98312759399414,0.563420534133911,,,2.33209204673767,0.316696524620056,0.0,3.80453038215637,0.054429791867733,0.0,0.333333343267441,-0.0200992170721292,3.23902487754822,6.125,0.0804007574915886,5.0,0.0,0,,-0.00167577096726745,2.51999998092651,2.54033637046814,353.765655517578,-0.00554914213716984,1.48760330677032,0.0124225998297334,0.0,375.984771728516,0.208887293934822,2.0,0.00010923503577942,1.50166130065918,,0.0,449.103363037109,3.96540641784668,1.02437734603882,20.2299995422363,320.611419677734,0.0372678004205227,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -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%2C14H2,23.0,0.991127252578735,934.036437988281,0.24753525853157,3.52377390861511,,0.0,4.234046459198,1.10028660297394,,0.0,0.19245009124279,84.0,0.558330416679382,0.5,0.63447767496109,1.0,272.0,569.039978027344,0.0561312772333622,0.625299274921417,0.25,0.957295298576355,0.0497698783874512,0.0,0.0,0.0,0.70710676908493,8.95986270904541,19.6833953857422,4.13085174560547,,5.02337169647217,8.0,19.4945526123047,0.0,1.0,3.47915863990784,27.0993919372559,0.0,0.0,2.19545602798462,26.6532897949219,12.2507123947144,1.37183475494385,1.0,0.0,23.9253253936768,0.831392526626587,0.0,8.16470336914062,0.325040847063065,0.0,1.0,-0.166677996516228,7.27638483047485,13.4320983886719,0.344313681125641,11.0,1.0,0,,0.0722829103469849,6.25,5.65861988067627,899.480651855469,-0.142746403813362,3.72889423370361,0.145296826958656,0.0,1013.64093017578,0.342651605606079,4.0,0.108116984367371,4.65758228302002,,0.0,1318.89196777344,8.131911277771,3.21585988998413,72.5500030517578,1218.22229003906,0.0306620299816132,2.21582221984863,2.0134756565094,546.0,12.2879676818848,0.170103460550308 -InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,7.0,0.239276692271233,404.331207275391,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,639.02001953125,0.0,0.0,0.0,0.646602988243103,0.0,0.0,0.111111111938953,0.0,0.0,8.69213008880615,22.2555065155029,0.0,0.0,6.37831497192383,0.0,15.6791410446167,3.18138217926025,0.0,4.88864755630493,14.6791410446167,6.0,0.0,3.20679569244385,10.3395700454712,7.65685415267944,2.09077024459839,0.0,0.0,9.33957004547119,1.42038512229919,0.0,4.91421365737915,0.0532336235046387,0.0,0.800000011920929,-0.0292586721479893,3.12132024765015,10.0,0.963342785835266,0.0,0.0,0,0.0,0.00104014680255204,9.0,1.95710682868958,673.006164550781,0.00268669822253287,9.14285755157471,0.717830061912537,2.0,631.079833984375,0.0,0.0,-0.0143933882936835,1.20710682868958,0.0,0.0,562.360290527344,5.8963303565979,0.728553414344788,50.5999984741211,487.37744140625,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,8.0,0.0,154.773468017578,0.0,0.617851138114929,0.0,1.0,0.638071179389954,0.569035589694977,1.0,2.0,0.235702261328697,34.0,0.244929805397987,0.5,0.122160486876965,1.0,74.0,252.029998779297,0.0,0.10179939866066,0.200000002980232,0.846005201339722,0.0,0.0,0.5,0.0,0.81649661064148,5.38503074645996,11.3234071731567,1.0,0.0,2.61670446395874,0.0,9.32836818695068,0.894427180290222,2.0,1.6398561000824,11.1028366088867,3.0,2.82842707633972,0.672905206680298,10.434928894043,7.27602100372314,0.261541068553925,0.0,0.0,5.66418409347534,0.128571107983589,0.0,4.180739402771,0.372097313404083,0.0,1.0,-0.21013705432415,3.36352944374084,9.0,0.0389592051506042,0.0,2.0,1,1.0,0.0149889225140214,4.83950614929199,2.15109062194824,299.128326416016,0.0649631768465042,4.5,0.0,0.0,292.724914550781,0.218443363904953,0.0,-0.103431798517704,0.859432756900787,1.0,0.0,309.056488037109,1.0,0.557677507400513,46.5299987792969,248.277450561523,0.0294627826660872,1.20710682868958,0.235702261328697,102.0,1.3731781244278,0.0 -InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,104.0,8.99185466766357,9141.396484375,0.840221405029297,19.8298664093018,,0.0,29.8652935028076,8.41408634185791,,0.0,2.30637145042419,314.0,4.51727199554443,0.481481492519379,5.56634616851807,6.0,2568.0,4145.240234375,0.133306607604027,6.85058641433716,8.25507259368896,0.928615927696228,0.261664479970932,0.0,0.0,2.0,0.0,29.471809387207,93.5135040283203,22.3068714141846,,18.3541851043701,12.0,100.737205505371,0.0,0.0,14.9883308410645,126.62434387207,0.0,0.0,10.0272760391235,136.310974121094,41.1202278137207,6.92884492874146,,,149.746063232422,4.94587659835815,0.0,25.9287281036377,1.23233139514923,0.0,0.928571403026581,-0.46342945098877,27.8768310546875,45.5253982543945,3.09932851791382,26.0,6.0,0,,0.0164154507219791,17.40234375,20.5421104431152,4985.09033203125,-0.176460549235344,10.3834991455078,2.0746283531189,0.0,5991.9560546875,2.72568845748901,12.0,-0.164927661418915,17.1729431152344,,0.129261121153831,9014.8896484375,14.0841579437256,14.6905727386475,385.959991455078,9727.431640625,0.50225442647934,13.3479280471802,10.4820117950439,16298.0,38.9521408081055,0.368499606847763 -InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,7.0,0.0,108.16357421875,0.16666667163372,0.760079681873322,,0.0,1.13807117938995,0.577350258827209,,0.0,0.0,36.0,0.489075571298599,0.400000005960464,0.385721743106842,0.0,58.0,140.020004272461,0.0277777779847383,0.500585794448853,0.0,0.585274994373322,0.0705919787287712,0.0,0.0,0.0,0.0,5.85071229934692,51.6180801391602,0.333333343267441,,3.09202289581299,4.0,13.8188610076904,0.0,0.0,2.46722674369812,21.6377220153809,0.0,0.0,1.39867055416107,18.6377220153809,5.98312759399414,0.72711306810379,1.0,,7.81886053085327,0.600186705589294,0.0,3.78769373893738,0.0304300915449858,0.0,0.666666686534882,-0.00926522258669138,3.3650438785553,6.125,0.141183957457542,6.0,0.0,0,,-0.00133987504523247,2.51999998092651,2.30453038215637,476.743927001953,-0.000647097884211689,1.79999995231628,0.0,0.0,503.273559570312,0.423551887273788,2.0,-0.013874351978302,1.4267463684082,,0.0,590.605407714844,3.30192732810974,1.30473780632019,26.0200004577637,393.721466064453,0.0,0.81649661064148,0.333333343267441,62.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,4.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.666666686534882,0.0,0.0,0.333333343267441,22.0,1.94381725788116,0.333333343267441,0.0,0.0,24.0,19.0400009155273,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,0.0,0.0,5.69027423858643,36.8510131835938,1.0,0.0,2.95194792747498,0.0,12.8069496154785,0.0,0.0,2.99647283554077,29.2324562072754,2.0,0.0,1.71428573131561,34.8510131835938,5.154700756073,0.0,0.0,0.0,0.0,0.0,2.0,2.64273452758789,0.20918470621109,0.0,0.5,-0.0697282329201698,2.48803377151489,6.0,0.0,0.0,0.0,0,0.0,-0.104592353105545,2.22222232818604,1.33333337306976,362.415679931641,0.0697282329201698,3.0,0.0,0.0,350.808044433594,0.857142865657806,0.0,0.0,0.0,0.0,0.0,342.378082275391,0.0,0.0,0.0,172.777877807617,0.551020383834839,1.33333337306976,0.0,29.0,0.0,0.0 -InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,11.0,0.19245009124279,291.777465820312,0.131445854902267,1.40419375896454,,3.0,1.49826681613922,0.788675129413605,,0.0,0.16666667163372,46.0,0.685786485671997,0.5,0.540862739086151,1.0,88.0,439.010009765625,0.0277777779847383,0.493535995483398,0.0,0.789568305015564,0.0402003787457943,0.0,0.721124768257141,0.0,0.0,6.75661468505859,10.3599882125854,0.333333343267441,,3.43940114974976,4.0,10.498556137085,3.88832259178162,0.0,2.72997641563416,13.3323707580566,1.0,2.21041893959045,1.55036914348602,11.3323707580566,7.56047773361206,0.842905879020691,0.0,,6.16618537902832,0.52953165769577,0.0,4.69837713241577,0.0829566419124603,0.0,1.0,-0.0558863766491413,4.26396894454956,8.10000038146973,0.315538257360458,5.0,0.0,0,,0.00952425319701433,3.40828394889832,3.00332260131836,538.196472167969,0.00554840033873916,2.28571438789368,0.0496903993189335,0.0,578.507629394531,0.464809060096741,2.0,0.0053316680714488,1.95252978801727,,0.0,718.280822753906,3.30192732810974,1.44913530349731,3.24000000953674,578.649108886719,0.0745356008410454,1.44868838787079,0.919957399368286,120.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,0.0833333358168602,265.070159912109,0.0,0.643950521945953,0.0,3.0,0.638071179389954,0.577350258827209,1.0,0.0,0.0,38.0,0.444746911525726,0.428571432828903,0.195091232657433,0.0,96.0,271.049987792969,0.0,0.135339453816414,0.0,0.864321172237396,0.0,0.0,0.598408460617065,0.0,0.5,6.97463417053223,18.3966674804688,0.333333343267441,0.0,3.84184956550598,0.0,14.0557765960693,0.0,1.0,2.41096806526184,16.3291130065918,1.0,2.21041893959045,1.40790450572968,13.6323146820068,7.98312759399414,0.294998288154602,0.0,0.0,8.66633987426758,0.167138949036598,0.0,4.70190715789795,0.279083609580994,0.0,0.75,-0.215917870402336,3.60419034957886,10.0,0.0954124182462692,0.0,2.0,0,1.0,0.0902719870209694,5.76000022888184,2.54611206054688,450.91650390625,0.0347242802381516,5.53086423873901,0.025000000372529,0.0,435.928314208984,0.314686119556427,0.0,-0.0830821320414543,0.977283895015717,0.0,0.0,451.004272460938,0.0,0.721404492855072,79.4800033569336,377.007293701172,0.0,0.98559856414795,0.402368932962418,141.0,0.0,0.0 -InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,15.0,0.534517824649811,327.374328613281,0.100592233240604,2.58978915214539,,0.0,3.20201301574707,1.71448707580566,,0.0,0.433012694120407,58.0,0.450940012931824,0.5,0.437986493110657,2.0,112.0,157.039993286133,0.0277777779847383,0.421984702348709,0.0,0.829923629760742,0.0299263969063759,0.0,0.0,1.0,0.0,5.92889308929443,17.2806015014648,0.5,,3.16269135475159,4.0,14.077446937561,0.0,1.0,2.2410728931427,23.5835800170898,1.0,0.0,1.35003697872162,19.1548938751221,9.19023418426514,0.788302361965179,0.0,,15.1548948287964,0.478713005781174,0.0,5.53702354431152,0.399866342544556,0.0,1.0,-0.233165442943573,5.50382852554321,10.0833330154419,0.170264527201653,4.0,0.0,0,,0.0451923012733459,3.80622839927673,3.58490467071533,443.977172851562,0.0262911561876535,2.77777767181396,0.0660102441906929,0.0,497.384246826172,0.313698709011078,2.0,0.0585079379379749,2.4483540058136,,0.0134987309575081,641.18896484375,4.94145393371582,1.93622601032257,17.0699996948242,540.891540527344,0.0357142873108387,2.30946588516235,1.01307117938995,193.0,6.26120090484619,0.0833333358168602 -InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,8.0,0.0833333358168602,74.1790618896484,0.16666667163372,1.04044008255005,,0.0,1.13807117938995,0.471404522657394,,0.0,0.16666667163372,36.0,0.409902840852737,0.25,0.312728554010391,0.0,54.0,113.019996643066,0.0277777779847383,0.273268550634384,0.0,0.455071121454239,0.043919637799263,0.0,0.0,0.0,0.0,4.89050817489624,16.4872226715088,1.0,,2.61790370941162,4.0,10.2838296890259,0.0,0.0,1.85861170291901,14.5676584243774,0.0,0.0,1.17206525802612,15.49964427948,5.98312759399414,0.587462186813354,0.0,,4.28382921218872,0.330576986074448,0.0,3.80453038215637,0.0881220549345016,0.0,0.333333343267441,-0.0187772326171398,3.23902487754822,6.125,0.087839275598526,6.0,0.0,0,,-0.0415751188993454,2.51999998092651,2.54033637046814,384.353973388672,0.0168833639472723,1.48760330677032,0.0140859046950936,0.0,410.83740234375,0.228213146328926,2.0,-0.000592038268223405,1.50166130065918,,0.0,487.641052246094,3.96540641784668,1.02437734603882,20.2299995422363,343.093627929688,0.0422577112913132,1.13807117938995,0.333333343267441,60.0,4.29827976226807,0.0833333358168602 -InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,7.0,0.239276692271233,278.591125488281,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,34.0,0.0,0.444444447755814,0.0,0.0,122.0,639.0,0.0,0.0,0.0,0.861717104911804,0.0,0.0,0.111111111938953,2.0,0.0,6.81155490875244,10.0,0.0,0.0,4.13299322128296,0.0,9.0,4.25040102005005,2.0,2.56891417503357,8.0,0.0,0.0,1.56649661064148,7.0,7.65685415267944,0.930903673171997,0.0,0.0,6.0,0.53324830532074,0.0,4.91421365737915,0.0027289274148643,0.0,0.800000011920929,-0.000875590892974287,3.12132024765015,10.0,0.288675129413605,2.0,0.0,2,0.0,-0.000432746193837374,9.0,1.95710682868958,458.653198242188,-1.97048047994031e-05,9.14285755157471,0.143728733062744,6.0,429.878112792969,0.0,0.0,0.000203709350898862,1.20710682868958,0.0,0.0,385.908111572266,11.2405834197998,0.728553414344788,0.0,333.450714111328,0.0,0.0,0.426776707172394,165.0,0.0,0.0 -InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,11.0,0.402368932962418,342.497833251953,0.0721687823534012,1.07640624046326,0.0,0.0,1.26007962226868,0.492799282073975,1.0,5.0,0.0,48.0,0.28739070892334,0.428571432828903,0.377112537622452,0.0,118.0,515.02001953125,0.102062076330185,0.401226162910461,0.0,0.749621748924255,0.0416666679084301,0.0,0.0,1.0,0.5,6.71383762359619,12.5489377975464,0.5,0.0,4.15737056732178,0.0,11.9962759017944,1.39613628387451,2.0,2.90102982521057,15.1028366088867,0.0,0.70710676908493,2.00168609619141,12.6604595184326,8.10444831848145,1.39536130428314,0.0,0.0,8.99627590179443,0.99775218963623,1.0,5.3256983757019,0.267305880784988,0.0,0.75,-0.174462333321571,4.25315809249878,9.09090900421143,0.27250462770462,1.0,1.0,1,0.0,0.0612367428839207,4.79289960861206,3.15737056732178,502.193420410156,-0.0104256104677916,3.26530623435974,0.133764311671257,6.0,531.114685058594,0.165963649749756,0.0,-0.0094142397865653,2.15854430198669,1.0,0.0,617.490844726562,6.40992593765259,1.62123441696167,26.2999992370605,504.780609130859,0.0,0.86186808347702,0.713373184204102,168.0,5.14491653442383,0.102062076330185 -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%2C1-3H3,26.0,1.60863292217255,1239.00732421875,0.218443363904953,3.9630823135376,,3.0,4.35696125030518,2.12273550033569,1.0,0.0,0.433012694120407,96.0,1.575115442276,0.454545468091965,1.60090887546539,2.0,339.0,1102.02001953125,0.0555555559694767,1.37719345092773,0.0,0.892975091934204,0.0526068583130836,0.0,1.5,1.0,0.200000002980232,11.5126485824585,20.5489387512207,1.74020218849182,0.0,6.32536029815674,8.0,20.9962768554688,4.59843301773071,1.0,5.56678056716919,29.6604595184326,3.0,2.39522385597229,2.95021891593933,27.9925518035889,13.8804693222046,1.81040227413177,0.0,0.0,22.6604595184326,1.09535574913025,0.0,8.98651313781738,0.255403369665146,0.0,0.833333313465118,-0.105805061757565,8.62628173828125,15.3900003433228,0.592442750930786,10.0,0.0,0,0.0,-0.0223246999084949,6.63520431518555,6.20692682266235,1156.4736328125,0.0119964824989438,4.5,0.3103968501091,0.0,1308.97241210938,1.56564116477966,4.0,-0.0798672437667847,4.72275590896606,1.0,0.25,1755.94458007812,10.4966163635254,3.60732364654541,26.2999992370605,1590.72741699219,0.25,3.11476063728333,2.41494607925415,784.0,13.3479442596436,0.16666667163372 -InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,5.0,0.0,118.581977844238,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,1.0,3.0,0.0,28.0,0.0589255653321743,0.5,0.0416666679084301,0.0,65.0,305.019989013672,0.0,0.0294627826660872,0.0,0.726760506629944,0.0,0.0,0.16666667163372,0.0,0.5,5.43781709671021,9.54893779754639,0.0,0.0,2.90403032302856,0.0,7.99627590179443,2.24957680702209,1.0,1.6935967206955,8.77074527740479,3.0,0.894427180290222,0.80321615934372,5.66418409347534,6.40577745437622,0.360235095024109,0.0,0.0,4.66418409347534,0.173800349235535,0.0,3.77005553245544,0.270854264497757,0.0,1.0,-0.165358111262321,2.88962864875793,8.0,0.101631566882133,0.0,1.0,0,0.0,0.0505840703845024,5.14285707473755,1.38502776622772,246.400985717773,-0.0157024636864662,7.19999980926514,0.0,2.0,227.785949707031,0.0833333358168602,0.0,-0.00452743517234921,0.80258584022522,1.0,0.0,211.758987426758,2.38110160827637,0.433012694120407,26.2999992370605,157.102966308594,0.0,0.288675129413605,0.288675129413605,79.0,1.04004192352295,0.0 -InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,10.0,0.0680413842201233,149.743728637695,0.20412415266037,1.55802857875824,,0.0,2.07593297958374,0.760079681873322,,0.0,0.16666667163372,42.0,0.40541335940361,0.400000005960464,0.383877635002136,0.0,67.0,124.029998779297,0.0240562614053488,0.400603383779526,0.333333343267441,0.574537873268127,0.0487938113510609,0.0,0.0,0.0,0.0,5.26037120819092,18.2616920471191,1.65096366405487,,2.75219416618347,3.0,11.6159210205078,0.0,0.0,2.06947207450867,17.2318420410156,0.0,0.0,1.17255759239197,16.006311416626,6.85337114334106,0.662931144237518,0.0,,9.54790687561035,0.397983610630035,0.0,4.19837713241577,0.148981004953384,0.0,0.666666686534882,-0.0269017349928617,3.87279200553894,7.11111116409302,0.118716478347778,6.0,0.0,0,,-0.0489269830286503,2.72222232818604,2.86036610603333,423.152557373047,-0.0059116818010807,1.70414197444916,0.00481125246733427,0.0,460.313079833984,0.318081676959991,3.0,-0.0170445144176483,1.81676292419434,,0.0,570.9326171875,1.65096366405487,1.33160018920898,40.4599990844727,428.677185058594,0.0166666675359011,1.47827804088593,0.504473328590393,84.0,5.85380077362061,0.0680413842201233 -InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,7.0,0.144337564706802,112.549018859863,0.0721687823534012,0.594861328601837,,0.0,0.492799282073975,0.20412415266037,,1.0,0.0,34.0,0.20412415266037,0.400000005960464,0.196418553590775,0.0,60.0,233.009994506836,0.0320750139653683,0.136082768440247,0.0,0.80751895904541,0.0226804614067078,0.0,0.0,0.0,0.0,4.67120838165283,8.35998821258545,0.0,,2.6724853515625,5.0,8.16618537902832,0.0,0.0,1.68972265720367,9.16618537902832,1.0,0.0,1.07852697372437,7.33237028121948,5.81999111175537,0.614093363285065,1.0,,3.33237051963806,0.349584937095642,0.0,3.9318516254425,0.0295683071017265,0.0,0.666666686534882,-0.0122158136218786,2.91228413581848,6.125,0.090721845626831,0.0,0.0,0,,-0.00217621214687824,3.11111116409302,2.30209517478943,371.371765136719,-0.000379743170924485,1.79999995231628,0.0261891391128302,5.0,387.458221435547,0.117851130664349,1.0,-1.22295241453685e-05,1.59538793563843,,0.0,435.116180419922,7.73231601715088,1.10517168045044,26.0200004577637,312.362762451172,0.0,0.492799282073975,0.348461717367172,64.0,3.96540641784668,0.102062076330185 -InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,8.0,0.0,137.986129760742,0.0,1.53960072994232,0.0,4.0,0.962250471115112,0.859116733074188,0.0,0.0,0.38490018248558,32.0,1.02730774879456,0.5,1.11406552791595,0.0,43.0,473.010009765625,0.0,0.536715269088745,0.0,0.96011608839035,0.0,0.0,1.88988161087036,0.0,0.0,6.17926454544067,8.77446937561035,2.38110160827637,0.0,3.23426651954651,0.0,7.33209180831909,0.0,0.0,2.9786262512207,9.66418361663818,4.0,6.60385465621948,1.36608517169952,9.32836818695068,6.73205089569092,0.769800364971161,0.0,0.0,4.0,0.0,3.0,3.55341792106628,0.0750840380787849,0.0,1.0,-0.0243248660117388,3.34715056419373,8.0,0.0,0.0,0.0,0,1.0,-0.011153245344758,3.11111116409302,2.10313367843628,355.050231933594,-0.00209324085153639,2.8125,0.0,1.0,355.142730712891,0.752732992172241,0.0,2.9333579732338e-05,0.769800364971161,0.0,0.0,403.723968505859,0.0,0.0,20.2299995422363,307.47705078125,0.172132596373558,1.82136726379395,0.0,65.0,0.0,0.0 -InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.40824830532074,0.0,1.0,0.0,16.0,0.136082768440247,0.333333343267441,0.0,0.0,19.0,176.020004272461,0.0,0.0,0.0,0.782808423042297,0.0,0.0,0.0,0.0,0.0,3.43915748596191,5.71997594833374,0.0,0.0,1.72718024253845,0.0,4.33237028121948,0.5,0.0,1.21298611164093,4.4985556602478,2.0,1.0,0.371785014867783,2.52617335319519,4.28445720672607,0.0,2.0,0.0,0.0,0.0,1.0,2.27005553245544,0.0633089244365692,0.0,0.5,-0.0145403733476996,1.80209517478943,5.0,0.0,0.0,0.0,0,0.0,-0.031295120716095,2.25,0.81649661064148,159.586837768555,0.01418103184551,4.0,0.0,1.0,140.715438842773,0.235702261328697,0.0,0.0,0.0,0.0,0.0,122.448280334473,0.0,0.0,52.0400009155273,49.0043754577637,0.0,0.40824830532074,0.0,18.0,1.0,0.0 -InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,21.0,0.335167527198792,862.436950683594,0.200232788920403,4.45027303695679,0.0,2.0,5.09907817840576,0.936020135879517,0.0,3.0,0.349584937095642,62.0,1.11489295959473,0.5,1.69744086265564,0.0,119.0,469.049987792969,0.0176776703447104,1.60666680335999,0.25,0.649264693260193,0.0610843934118748,0.5,0.16666667163372,0.0,0.0,8.55698871612549,21.3966674804688,1.5,2.0,4.66882371902466,0.0,16.3310813903809,2.21041893959045,2.0,3.10049414634705,25.0227737426758,4.0,1.68686532974243,2.43959522247314,30.3364334106445,10.0080718994141,1.7643529176712,0.0,0.0,30.0001106262207,0.712603032588959,0.0,6.11259078979492,0.38701993227005,0.0,1.0,-0.213902652263641,5.19359254837036,11.0769233703613,0.408052653074265,0.0,3.0,0,0.0,0.154560446739197,4.48148155212402,4.4988751411438,871.670166015625,-0.3128522336483,2.08333325386047,0.126180171966553,1.0,989.142395019531,0.40968781709671,0.0,0.224781602621078,3.83826065063477,2.0,0.0,1338.80822753906,0.908560276031494,1.82857739925385,72.7099990844727,1355.60241699219,0.132246091961861,2.53813362121582,1.32906639575958,228.0,4.30176639556885,0.0453609228134155 -InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,12.0,0.144337564706802,296.342407226562,0.184195280075073,1.94750583171844,,0.0,2.06838130950928,0.6910440325737,,0.0,0.117851130664349,46.0,0.699150860309601,0.5,0.799457132816315,1.0,84.0,106.029998779297,0.0240562614053488,0.784205734729767,0.0,0.697455644607544,0.0684433579444885,0.0,0.0,1.0,0.0,6.48543643951416,26.1999759674072,1.65096366405487,0.0,3.39630460739136,3.0,14.2355670928955,0.0,1.0,2.62732195854187,21.1390419006348,0.0,0.0,1.65188837051392,22.4228706359863,7.56047773361206,1.0501184463501,0.0,0.0,22.2123985290527,0.530914962291718,0.0,4.73638200759888,0.191833645105362,0.0,1.0,-0.0621572472155094,4.06383609771729,8.10000038146973,0.253178983926773,5.0,0.0,0,,0.00090843508951366,3.40828394889832,3.13352584838867,580.630432128906,-0.0639977529644966,1.99111115932465,0.02708875015378,0.0,639.647766113281,0.435978978872299,3.0,0.0489208772778511,2.33458280563354,,0.0,801.439819335938,2.7494592666626,1.39430165290833,17.0699996948242,652.943542480469,0.0545544736087322,1.40924251079559,0.830066502094269,116.0,7.30836629867554,0.0680413842201233 -InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,9.0,0.348461717367172,250.609970092773,0.0721687823534012,0.61237245798111,0.0,0.0,0.679412364959717,0.20412415266037,0.0,3.0,0.0,42.0,0.20407934486866,0.428571432828903,0.244447663426399,1.0,107.0,351.019989013672,0.0248451996594667,0.206292510032654,0.0,0.736781418323517,0.0175682101398706,0.0,0.0,0.0,0.0,5.8251485824585,11.1344566345215,0.0,0.0,3.43019580841064,4.0,10.6644620895386,0.0,2.0,2.18843364715576,11.6644620895386,1.0,0.0,1.34635782241821,9.66446208953857,7.23420429229736,0.829188704490662,0.0,1.0,6.49827718734741,0.491165786981583,0.0,4.93185186386108,0.163015842437744,0.0,0.75,-0.0769496932625771,3.64626431465149,8.10000038146973,0.185307294130325,2.0,0.0,0,1.0,0.00411953218281269,4.76033067703247,2.69067072868347,446.057952880859,-0.00846162531524897,3.11111116409302,0.082273855805397,2.0,467.789184570312,0.117851130664349,1.0,0.0116305164992809,1.96861410140991,0.0,0.0,524.231994628906,8.45335292816162,1.51341998577118,33.1199989318848,417.516571044922,0.0,0.433012694120407,0.637136876583099,133.0,4.19535875320435,0.102062076330185 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.5,0.0,0.0,6.0,10.0200004577637,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,2.97489356994629,18.4255065917969,0.0,0.0,1.60356748104095,0.0,5.90347480773926,0.0,0.0,0.909137308597565,8.71275329589844,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.104592353105545,0.0,1.0,-0.0697282329201698,0.70710676908493,3.0,0.0,0.0,0.0,0,0.0,0.0174320582300425,2.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0 -InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,5.0,0.125,264.519897460938,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,26.0,0.0,0.428571432828903,0.0,0.0,74.0,385.019989013672,0.0,0.0,0.0,0.670312464237213,0.0,0.0,0.142857149243355,0.0,0.0,7.27791690826416,20.2555065155029,0.0,0.0,5.37831497192383,0.0,13.6791410446167,2.74635624885559,0.0,4.18154048919678,12.6791410446167,6.0,0.0,2.84077024459839,11.1277532577515,6.24264049530029,1.92668557167053,0.0,0.0,7.33957052230835,1.43566012382507,0.0,3.91421365737915,0.0553488358855247,0.0,0.75,-0.0290999952703714,2.41421365737915,8.0,0.75,0.0,0.0,0,0.0,-0.0148008465766907,7.0,1.45710682868958,556.8154296875,0.029118612408638,7.19999980926514,0.375,0.0,513.476379394531,0.0,0.0,-0.014318723231554,0.853553414344788,0.0,0.0,440.308624267578,2.52506470680237,0.478553384542465,50.5999984741211,358.424713134766,0.0,0.0,0.25,84.0,0.0,0.0 -InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,7.0,0.0,148.105316162109,0.0,0.637136876583099,0.0,2.0,0.288675129413605,0.20412415266037,0.0,4.0,0.0,28.0,0.428031176328659,0.400000005960464,0.431720674037933,0.0,54.0,428.019989013672,0.0,0.100000001490116,0.0,0.636484026908875,0.0,0.0,0.25,0.0,0.0,5.72285413742065,9.13445663452148,0.0,1.0,3.17912459373474,0.0,7.83064794540405,3.26598644256592,0.0,1.7504894733429,7.83064794540405,6.0,0.0,1.31065499782562,7.55346584320068,6.40577745437622,0.68125593662262,0.0,0.0,5.66418409347534,0.141421362757683,0.0,3.84606528282166,0.183996796607971,0.0,0.666666686534882,-0.0877182856202126,2.4711971282959,8.0,0.0,0.0,0.0,0,1.0,-0.0672216787934303,5.14285707473755,1.85162401199341,318.789672851562,0.094958208501339,3.67346930503845,0.0,0.0,307.36474609375,0.15811388194561,0.0,-0.0236931145191193,1.10517168045044,0.0,0.0,307.840240478516,2.94168281555176,0.40824830532074,23.4699993133545,264.061218261719,0.0,0.55258584022522,0.0,72.0,0.0,0.0 -InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,11.0,0.19245009124279,153.523284912109,0.131445854902267,1.40419375896454,,0.0,1.49826681613922,0.788675129413605,,0.0,0.16666667163372,46.0,0.262696802616119,0.5,0.220364063978195,0.0,88.0,106.040000915527,0.0277777779847383,0.186119854450226,0.5,0.616139352321625,0.0229216124862432,0.0,0.0,0.0,0.0,4.95107555389404,13.4109706878662,0.333333343267441,,2.59910464286804,4.0,11.8549022674561,0.0,0.0,1.73352658748627,15.9345941543579,0.0,0.0,1.03744471073151,13.8243083953857,7.56047773361206,0.562807023525238,0.0,,8.07633781433105,0.335099339485168,0.0,4.69837713241577,0.12105143815279,0.0,1.0,-0.0167280063033104,4.26396894454956,8.10000038146973,0.103981830179691,6.0,0.0,0,,-0.0118653699755669,3.40828394889832,3.00332260131836,338.637329101562,0.000860255968291312,2.28571438789368,0.0202860198915005,0.0,371.591827392578,0.174797475337982,2.0,-0.0374210327863693,1.95252978801727,,0.0,456.209167480469,3.30192732810974,1.44913530349731,34.1399993896484,352.305053710938,0.0124225998297334,1.44868838787079,0.919957399368286,120.0,5.65685415267944,0.0833333358168602 -InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,24.0,1.06531405448914,1029.44421386719,0.368390560150146,3.94405841827393,0.0,0.0,4.2277512550354,1.56294882297516,0.0,7.0,0.0,94.0,0.796075522899628,0.5,1.12242066860199,0.0,328.0,954.080017089844,0.0500000007450581,1.01459801197052,0.814325273036957,0.789045810699463,0.0781284347176552,0.25,0.0,0.0,0.0,10.4495258331299,23.5378284454346,1.19055080413818,2.0,6.06146907806396,0.0,22.9902210235596,0.0,4.0,4.61840295791626,32.2040863037109,6.0,0.0,2.9039888381958,28.5945777893066,13.8280630111694,2.15783953666687,0.0,0.0,25.8980331420898,1.25642240047455,0.0,9.02487754821777,0.753251075744629,0.0,1.0,-0.441086739301682,8.4978551864624,15.3900003433228,0.727217972278595,0.0,4.0,0,2.0,-0.143017560243607,7.13580226898193,5.77702951431274,983.791687011719,0.321773022413254,5.11999988555908,0.359160959720612,1.0,1103.51428222656,0.586748540401459,0.0,0.0094056436792016,5.39387178421021,2.0,0.0,1424.59582519531,7.38071346282959,3.32986688613892,17.0699996948242,1278.39721679688,0.0,2.09341287612915,2.39103484153748,808.0,7.64750289916992,0.136082768440247 -InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,26.0,1.73965048789978,1931.59460449219,0.262891709804535,4.01762342453003,,0.0,5.39508724212646,1.35512804985046,,0.0,0.222222223877907,90.0,1.6759979724884,0.5,2.2754955291748,2.0,277.0,535.039978027344,0.0555555559694767,2.61753058433533,0.0,0.650813460350037,0.095069095492363,0.0,0.0,0.0,0.0,12.3090763092041,48.8510131835938,5.31369256973267,,6.99661874771118,8.0,26.8069496154785,0.0,0.0,5.95188140869141,45.4231796264648,1.0,0.0,3.71812534332275,41.613899230957,13.1209554672241,2.65753102302551,0.0,,43.5173721313477,1.81439125537872,2.0,8.5753870010376,0.148104220628738,0.0,1.0,-0.0611044876277447,7.86127090454102,14.4099721908569,0.97217833995819,10.0,0.0,0,,-0.0235431902110577,6.43787002563477,5.97948932647705,1453.10961914062,0.010689465329051,3.75,0.754593133926392,0.0,1664.759765625,1.08231937885284,4.0,0.0376931950449944,4.81508874893188,,0.0,2228.96215820312,8.69190216064453,3.88704609870911,0.0,2238.13403320312,0.162698417901993,2.59419345855713,2.23566174507141,603.0,17.8274536132812,0.16666667163372 -InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,11.0,0.471256941556931,480.387420654297,0.0,0.20412415266037,0.0,2.0,0.144337564706802,0.40824830532074,0.0,10.0,0.0,52.0,0.102062076330185,0.5,0.0721687823534012,0.0,239.0,1339.01000976562,0.0,0.0510310381650925,0.0,0.892023622989655,0.0,0.0,0.0833333358168602,0.0,0.0,9.97931575775146,14.7744693756104,0.0,0.0,6.26478433609009,0.0,13.3320922851562,3.91727495193481,0.0,4.280442237854,13.6641836166382,2.0,0.603022694587708,2.63239216804504,11.3320922851562,10.6484184265137,1.68460559844971,0.0,0.0,10.3320922851562,1.06619608402252,0.0,6.77005577087402,0.121041655540466,0.0,1.0,-0.0234891343861818,5.01094913482666,14.0,0.665526151657104,1.0,1.0,0,0.0,-0.0351925380527973,11.0769233703613,2.88502788543701,645.704162597656,-0.00172985868994147,13.0909090042114,0.408098042011261,10.0,625.938781738281,0.144337564706802,0.0,-0.000106062878330704,1.86324608325958,1.0,0.0,607.423950195312,15.159595489502,1.19251394271851,17.0699996948242,534.887145996094,0.0,0.288675129413605,0.754846334457397,444.0,2.20812511444092,0.0 -InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,3.0,0.0,62.8760070800781,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,18.0,0.0,0.400000005960464,0.0,0.0,38.0,331.0,0.0,0.0,0.0,0.730972766876221,0.0,0.0,0.200000002980232,0.0,0.0,4.8284273147583,6.0,0.0,0.0,2.91421365737915,0.0,5.0,3.61440801620483,0.0,1.70710682868958,4.0,2.0,0.0,0.95710676908493,3.0,4.8284273147583,0.5,0.0,0.0,2.0,0.25,0.0,2.91421365737915,0.0,0.0,0.666666686534882,0.0,1.70710682868958,6.0,0.0,0.0,0.0,0,0.0,0.0,5.0,0.95710676908493,218.281509399414,0.0,5.33333349227905,0.0,4.0,191.182907104492,0.0,0.0,0.0,0.5,0.0,0.0,151.069259643555,3.96540641784668,0.25,0.0,106.416702270508,0.0,0.0,0.0,35.0,0.0,0.0 -InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,15.0,0.235702261328697,671.68310546875,0.175366476178169,3.48024153709412,,0.0,3.38205671310425,0.915848970413208,,0.0,0.268245965242386,52.0,1.32344186306,0.400000005960464,2.47606730461121,1.0,83.0,115.040000915527,0.0240562614053488,2.02338099479675,0.0,0.613915979862213,0.0684433579444885,0.0,0.0,0.0,0.0,8.34497451782227,41.8510131835938,4.24264049530029,,4.47589302062988,3.0,18.8069496154785,0.0,0.0,3.84669518470764,34.4231796264648,1.0,0.0,2.3135392665863,34.5173721313477,8.43072128295898,2.02843022346497,0.0,,62.2741928100586,0.621711075305939,1.0,5.1258978843689,0.148241385817528,0.0,0.666666686534882,-0.061004500836134,4.70683860778809,9.09090900421143,0.324733823537827,5.0,0.0,0,,0.0393156111240387,3.59999990463257,3.40286374092102,845.779113769531,-0.122636020183563,1.9753086566925,0.0944911167025566,0.0,945.657958984375,0.770649373531342,3.0,0.0709536969661713,3.02167391777039,,0.0,1222.47326660156,2.38110160827637,1.35738360881805,0.0,1119.44384765625,0.187279552221298,1.86414384841919,0.740749597549438,144.0,5.3686580657959,0.0680413842201233 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,17.0,0.380336970090866,706.517272949219,0.0,2.19790649414062,0.0,4.0,2.36686515808105,0.981125235557556,1.0,0.0,0.288675129413605,58.0,0.739745199680328,0.5,0.80246776342392,0.0,161.0,494.070007324219,0.0,0.786946952342987,0.16666667163372,0.784280478954315,0.0,0.0,1.13008189201355,0.0,0.70710676908493,9.33009624481201,23.5311241149902,1.31037068367004,1.0,4.91400766372681,0.0,18.8864231109619,0.0,2.0,3.19255828857422,23.3808555603027,0.0,3.5361020565033,1.8198299407959,27.8798160552979,11.13782787323,0.94701474905014,0.0,0.0,22.164493560791,0.480935782194138,0.0,6.52327442169189,0.500825941562653,0.0,1.0,-0.35731640458107,5.36223173141479,14.0,0.123080663383007,0.0,3.0,0,1.0,0.0755857601761818,7.3125,4.04669427871704,718.696838378906,0.117517948150635,5.48096895217896,0.0519884414970875,0.0,746.991577148438,0.447005808353424,0.0,-0.0335905402898788,2.08585000038147,1.0,0.0,879.05810546875,0.0,1.21754932403564,99.7900009155273,869.51220703125,0.0706435441970825,2.22305798530579,0.722775995731354,337.0,0.0,0.0 -InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,20.0,0.989195704460144,917.398864746094,0.190371423959732,2.63499188423157,,0.0,3.47251176834106,0.814458549022675,,0.0,0.19245009124279,74.0,0.828795671463013,0.444444447755814,0.838208794593811,2.0,217.0,366.029998779297,0.0526229776442051,0.957011818885803,0.0,0.764611124992371,0.0808659642934799,0.0,0.0,0.0,0.0,9.43822479248047,59.3925476074219,2.70160007476807,0.0,5.26788663864136,8.0,22.317138671875,0.0,2.0,3.99339318275452,33.3019065856934,0.0,0.0,2.5588014125824,32.9660911560059,10.6733617782593,1.52933609485626,0.0,1.0,22.3686027526855,1.09436845779419,0.0,7.2708568572998,0.220968261361122,0.0,0.800000011920929,-0.0819059908390045,6.27715873718262,11.484375,0.539863049983978,8.0,1.0,0,,-0.0102900052443147,5.36507940292358,5.1974835395813,963.81689453125,-0.0587615855038166,2.98224854469299,0.248016104102135,0.0,1082.68444824219,0.545024514198303,3.0,0.0786978155374527,3.85649681091309,,0.0,1391.97839355469,8.60926532745361,3.06295156478882,17.0699996948242,1265.71984863281,0.0340206921100616,1.94976723194122,1.70388090610504,378.0,12.6136083602905,0.185395404696465 -InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,19.0,0.436886727809906,112.637977600098,1.57670629024506,7.61985778808594,0.0,3.0,8.86732292175293,1.80311250686646,0.0,3.0,1.51906180381775,66.0,4.49470043182373,0.5,5.87306785583496,0.0,73.0,674.010009765625,0.600748062133789,6.15604639053345,0.0,0.600308060646057,1.23013472557068,0.0,1.14471423625946,0.0,0.0,7.6069188117981,11.7744693756104,0.5,0.0,4.51640272140503,0.0,12.3320922851562,3.13824582099915,0.0,4.91669368743896,21.6641845703125,3.0,2.44948983192444,4.48276376724243,20.3283672332764,8.27602100372314,2.90146565437317,0.0,0.0,3.99627590179443,1.75514721870422,1.0,4.98299884796143,0.118140250444412,0.0,1.0,-0.0253007356077433,5.51150321960449,7.63888883590698,0.926817417144775,1.0,1.0,0,0.0,-0.0258152820169926,1.83673465251923,5.23045110702515,759.186584472656,-0.00740462262183428,0.665972948074341,0.275253593921661,3.0,940.187744140625,1.61079835891724,0.0,-0.000549483462236822,3.60421967506409,1.0,0.232725918292999,1532.88305664062,1.65096366405487,2.29124045372009,17.0699996948242,1069.21020507812,1.24199485778809,5.36296319961548,1.21065533161163,123.0,3.96540641784668,0.687165200710297 -InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,5.0,0.0,34.5240516662598,0.102062076330185,0.433012694120407,,0.0,0.40824830532074,0.288675129413605,,0.0,0.0,30.0,0.111111111938953,0.25,0.096225045621395,0.0,45.0,154.009994506836,0.0320750139653683,0.0740740746259689,0.0,0.48710572719574,0.0185185186564922,0.0,0.0,0.0,0.0,3.96410155296326,7.35998821258545,0.0,,2.19935870170593,5.0,7.16618537902832,0.0,0.0,1.41068363189697,8.33237075805664,0.0,0.0,0.799572467803955,5.33237028121948,5.11288404464722,0.453038930892944,1.0,,1.16618525981903,0.256600111722946,0.0,3.3938467502594,0.0153829231858253,0.0,0.333333343267441,-0.00502963690087199,2.74318218231201,5.14285707473755,0.0370370373129845,6.0,0.0,0,,-0.00247410940937698,2.34375,1.89384686946869,300.981719970703,-0.000180991701199673,1.5,0.0,0.0,311.011962890625,0.096225045621395,1.0,-6.7234004745842e-06,1.30671286582947,,0.0,344.347229003906,6.08364343643188,0.901047587394714,26.0200004577637,205.845489501953,0.0,0.40824830532074,0.20412415266037,42.0,3.04182171821594,0.102062076330185
\ No newline at end of file +SMILES,Kier2,Kier3,khs.dsCH,khs.dssC,ATSp1,ATSp2,C1SP3,ECCEN,ATSm1,MDEC-23,ATSc1,TopoPSA,ATSp5,khs.sssN,ATSc2,ATSm2,khs.sCl,C2SP2,ATSc3,ATSm4,ATSc4,VP-0,fragC,VP-1,ATSm5 +InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,4.48148155212402,2.47933888435364,0.0,0.0,847.81689453125,948.015991210938,4.0,119.0,13.3599882125854,6.5518536567688,0.015455124899745,26.0200004577637,890.813903808594,0.0,-0.00742755923420191,13.1661853790283,,4.0,0.00429212581366301,19.6647415161133,-0.00341051910072565,8.96410179138184,868.010009765625,4.91944360733032,16.8309268951416 +InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.93877553939819,1.38271605968475,0.0,0.0,575.871765136719,650.17529296875,0.0,90.0,10.0,8.59655952453613,0.0,0.0,303.666290283203,0.0,0.0,11.0,0.0,8.0,0.0,12.0,0.0,5.61880207061768,271.0,3.40470051765442,6.0 +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,6.01171875,3.27662110328674,0.0,0.0,1788.92126464844,2118.89111328125,1.0,301.0,59.3382377624512,12.3619976043701,0.276212781667709,20.2299995422363,2800.99780273438,0.0,-0.0928479954600334,31.0907783508301,,10.0,-0.105688974261284,64.6417007446289,0.0800458118319511,13.7354831695557,520.059997558594,7.45107460021973,60.6526908874512 +InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,8.0,8.0,0.0,0.0,458.41357421875,421.990631103516,2.0,96.0,52.2580909729004,0.0,0.0292395427823067,0.0,252.537536621094,0.0,-0.011964843608439,13.6526756286621,0.0,0.0,-0.0024591232649982,11.6526756286621,-0.000189749858691357,7.91370868682861,553.010009765625,5.09583711624146,10.6526756286621 +InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,4.296875,2.49307489395142,1.0,0.0,481.136322021484,542.975708007812,0.0,108.0,15.4578638076782,7.48569059371948,0.254011958837509,71.4400024414062,384.719879150391,,-0.0572173036634922,13.9373016357422,,5.0,0.0199058409780264,19.1552925109863,-0.0163180157542229,5.92857313156128,157.050003051758,3.07477331161499,17.0405712127686 +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%29,5.32544374465942,2.29072308540344,0.0,3.0,1080.85302734375,1282.33203125,1.0,210.0,20.0433826446533,7.5181999206543,0.415953427553177,82.25,1560.09875488281,,-0.294875830411911,19.6610164642334,,5.0,0.26962611079216,35.3180313110352,-0.326041221618652,9.29096126556396,628.049987792969,5.26710891723633,35.7520942687988 +InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,4.0,2.28571438789368,1.0,0.0,500.467834472656,534.588684082031,0.0,90.0,10.7744693756104,6.4474196434021,0.0568943209946156,20.2299995422363,300.1474609375,,-0.0203997883945704,10.3320922851562,,6.0,-4.73992258775979e-05,11.9962759017944,-0.0117712048813701,5.74817848205566,310.010009765625,3.22100710868835,7.66418409347534 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,4.88888883590698,2.77777767181396,1.0,0.0,538.579895019531,590.96435546875,2.0,126.0,14.3234071731567,7.9441785812378,0.343913793563843,46.5299987792969,434.857788085938,,-0.139459997415543,13.3283681869507,,5.0,-0.0706979557871819,17.7670211791992,0.0953141078352928,6.78021812438965,352.029998779297,3.68592405319214,12.9925518035889 +InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,2.34375,1.5,0.0,0.0,296.036651611328,306.966735839844,0.0,45.0,7.77446889877319,3.04182171821594,0.0754449218511581,20.2299995422363,30.8566970825195,0.0,-0.023737970739603,7.33209180831909,0.0,0.0,-0.0129378978163004,5.66418409347534,-0.00100534723605961,4.56009769439697,319.010009765625,3.0746955871582,1.33209192752838 +InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,3.23966932296753,2.0,1.0,0.0,442.905914306641,476.026092529297,0.0,77.0,17.4872226715088,6.59753942489624,0.162755757570267,17.0699996948242,154.834548950195,,-0.0641821697354317,11.2838296890259,,5.0,-0.011807625181973,13.5676584243774,0.00860602036118507,5.42889308929443,124.019996643066,2.91269135475159,6.61592149734497 +InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,5.77777767181396,3.59183669090271,0.0,0.0,1181.72241210938,1296.48864746094,0.0,212.0,26.2555065155029,7.16293048858643,0.00778403365984559,50.5999984741211,926.999145507812,0.0,-7.53078056732193e-05,24.4673233032227,,12.0,-0.0047908453270793,28.3582820892334,-0.000177898575202562,8.89349842071533,443.019989013672,6.00496053695679,20.0187110900879 +InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,2.34375,1.5,0.0,0.0,285.550262451172,294.057678222656,1.0,45.0,7.35998821258545,2.55577230453491,0.0790878608822823,12.8900003433228,34.0589179992676,0.0,-0.045289009809494,7.33237028121948,0.0,2.0,0.00784213375300169,5.33237028121948,-0.00532555440440774,4.25661468505859,154.009994506836,2.26041460037231,1.0 +InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,3.92000007629395,2.38016533851624,0.0,0.0,414.335418701172,405.963470458984,2.0,-1179869184.0,127.711402893066,2.14913988113403,0.130238905549049,0.0,74.2046737670898,0.0,-0.101551689207554,10.4502935409546,1.0,0.0,0.0528423488140106,14.0213975906372,-0.0143275251612067,8.10499858856201,184.029998779297,3.55177116394043,3.95173740386963 +InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,4.76033067703247,3.11111116409302,0.0,0.0,410.590240478516,430.084625244141,2.0,107.0,11.5489377975464,3.79983568191528,0.245297655463219,29.4599990844727,228.256210327148,,-0.0937759652733803,10.9962759017944,,6.0,-0.108415715396404,10.4386529922485,0.0994012281298637,5.65642690658569,310.019989013672,3.2197105884552,6.66418409347534 +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%2C1-3H3,19.7530860900879,18.1728401184082,0.0,0.0,924.474060058594,914.166259765625,12.0,593.0,37.0716972351074,0.0,1.10208320617676,82.2600021362305,933.927307128906,0.0,-0.837706208229065,37.7298355102539,0.0,0.0,0.350542187690735,38.0450286865234,0.190811038017273,17.1354961395264,3446.080078125,10.3153896331787,39.2871360778809 +InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,4.88888883590698,2.49307489395142,1.0,0.0,544.865600585938,602.513793945312,0.0,122.0,14.3234071731567,7.30836629867554,0.443446218967438,35.5299987792969,447.932495117188,,-0.215441599488258,13.6604595184326,,5.0,-0.00253133801743388,18.3246440887451,-0.116136096417904,7.03414583206177,352.029998779297,3.48715615272522,14.8773059844971 +InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.75,2.22222232818604,0.0,0.0,708.911071777344,771.783020019531,2.0,34.0,54.2765197753906,0.0,0.292480915784836,0.0,0.0,0.0,-0.109680347144604,18.7104244232178,6.0,0.0,-0.146240457892418,78.4147796630859,0.109680347144604,7.80336046218872,7.05999994277954,3.65168023109436,0.0 +InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,2.55999994277954,1.99111115932465,0.0,0.0,254.938232421875,276.4599609375,3.0,55.0,16.7826461791992,0.0,0.504469215869904,20.2299995422363,101.58854675293,0.0,-0.111231498420238,11.6592321395874,0.0,0.0,-0.275249153375626,27.04514503479,0.0797630771994591,5.53642177581787,199.050003051758,2.57668209075928,10.5413064956665 +InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.34911251068115,3.25,0.0,0.0,1162.05151367188,1343.06982421875,7.0,154.0,16.7744693756104,5.11154460906982,0.0542099289596081,20.2299995422363,1646.66882324219,0.0,-0.022729180753231,16.3320922851562,,3.0,0.00218277052044868,26.3283672332764,-0.00586500903591514,11.6019144058228,1360.01000976562,5.8783073425293,27.3246440887451 +InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.51999998092651,1.48760330677032,0.0,0.0,310.432037353516,331.359985351562,0.0,54.0,9.54893779754639,4.29827976226807,0.121545106172562,40.4599990844727,60.4979057312012,,-0.0249763056635857,8.66418361663818,,6.0,-0.0598856881260872,10.1028366088867,0.0249763056635857,4.20382833480835,140.020004272461,2.27456378936768,2.66418385505676 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.59999990463257,1.9753086566925,0.0,1.0,686.434875488281,769.510070800781,0.0,83.0,27.559965133667,5.3686580657959,0.155389010906219,44.0800018310547,525.154418945312,0.0,-0.0541837848722935,15.4017524719238,,5.0,0.0290083233267069,27.7069778442383,-0.127295270562172,6.94705104827881,146.039993286133,3.60151720046997,35.3612976074219 +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%2C9H2,7.55264711380005,3.45303201675415,0.0,2.0,1623.82202148438,1957.96643066406,0.0,512.0,29.6468143463135,21.7918262481689,0.666153132915497,93.0599975585938,2482.31469726562,0.0,-0.294239223003387,30.6567363739014,0.0,10.0,0.161400079727173,53.306022644043,-0.280518293380737,13.16273021698,1336.06005859375,8.03370666503906,48.4113464355469 +InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,4.83555555343628,3.32179927825928,0.0,1.0,1129.82739257812,1334.72595214844,2.0,292.0,35.7489128112793,8.66465663909912,0.428459763526917,46.5299987792969,1248.18127441406,0.0,-0.172083809971809,24.2318420410156,2.0,5.0,-0.156778424978256,31.4449653625488,0.15294186770916,11.6253547668457,783.049987792969,6.3803915977478,28.8032245635986 +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%29,4.296875,2.77777767181396,0.0,2.0,478.036590576172,531.720031738281,0.0,112.0,15.4578638076782,5.24148273468018,0.504102468490601,87.4899978637695,380.358093261719,0.0,-0.232951000332832,13.660737991333,0.0,5.0,-0.17574118077755,18.7084178924561,0.276300132274628,5.89018821716309,157.050003051758,3.04669237136841,13.6567354202271 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,2.26843094825745,0.0,0.0,761.106994628906,861.534057617188,0.0,151.0,13.7744693756104,11.3998241424561,0.0548681356012821,20.2299995422363,706.953125,,-0.0177934914827347,14.3320922851562,,10.0,-0.00858548190444708,17.9962768554688,-0.00100874260533601,7.14336585998535,420.010009765625,4.21164083480835,13.9962759017944 +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%2C1-5H3,12.055401802063,9.60000038146973,0.0,0.0,808.315673828125,833.894470214844,12.0,263.0,21.4578647613525,4.36449432373047,0.763079643249512,40.1599998474121,1034.62365722656,1.0,-0.528468549251556,20.1552925109863,0.0,0.0,0.049226138740778,23.5422325134277,0.381618171930313,12.4775476455688,1810.05004882812,6.82210254669189,27.649845123291 +InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,4.13265323638916,2.5,1.0,0.0,576.357177734375,627.252624511719,2.0,113.0,11.7744693756104,8.04132747650146,0.13846130669117,17.0699996948242,365.826873779297,0.0,-0.0564054474234581,11.3320922851562,,4.0,-0.0115168718621135,13.6641836166382,-0.00465531554073095,6.87234973907471,419.010009765625,3.78912019729614,8.66418361663818 +InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,3.9375,2.8125,1.0,0.0,337.836486816406,335.172180175781,3.0,52.0,8.77446937561035,2.82842707633972,0.130903840065002,17.0699996948242,115.820037841797,0.0,-0.0452871806919575,7.33209180831909,0.0,0.0,-0.0154798505827785,8.66418361663818,-0.00441589532420039,5.84740591049194,385.010009765625,3.17242455482483,4.66418409347534 +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%29,10.7479343414307,8.0,0.0,1.0,984.041931152344,1040.23107910156,3.0,386.0,20.9089260101318,7.8262038230896,0.278708189725876,41.8199996948242,1035.12072753906,,-0.146171599626541,20.3286457061768,,6.0,-0.0354526564478874,23.214204788208,0.0979612991213799,12.0618238449097,1594.03002929688,7.1980767250061,21.9928302764893 +InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,4.0,4.0,0.0,0.0,225.033569335938,189.21467590332,2.0,24.0,48.2580909729004,0.0,0.0292395427823067,0.0,32.4839515686035,0.0,-0.0119648426771164,9.6526756286621,0.0,0.0,-0.00245911232195795,7.65267562866211,-0.000189699014299549,5.08528137207031,149.009994506836,3.09583687782288,6.65267562866211 +InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,8.10000038146973,7.90123462677002,1.0,1.0,421.639038085938,403.521545410156,2.0,137.0,12.5489377975464,2.00414514541626,0.272670775651932,26.2999992370605,274.882537841797,0.0,-0.184270486235619,10.9962759017944,0.0,1.0,0.0762014463543892,10.3283681869507,-0.0233154874294996,7.13648748397827,566.02001953125,4.10095357894897,7.66418409347534 +InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,3.04709148406982,2.77777767181396,0.0,0.0,786.697631835938,882.97705078125,3.0,110.0,12.7199764251709,2.82842707633972,0.0502910949289799,52.0400009155273,555.290466308594,0.0,-0.0120915835723281,12.3323707580566,0.0,0.0,-0.0113337887451053,15.664740562439,0.00287771923467517,8.56047821044922,1024.02001953125,4.88962888717651,9.49855613708496 +InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,5.36507940292358,3.5,0.0,0.0,700.469360351562,785.176208496094,0.0,240.0,18.7785568237305,12.3619976043701,0.244632333517075,9.22999954223633,596.886108398438,0.0,-0.0863670408725739,17.8277549743652,,12.0,-0.0182252880185843,21.6555080413818,-0.019428139552474,7.7829794883728,366.029998779297,4.42894697189331,13.8277540206909 +InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,5.0,5.33333349227905,1.0,0.0,178.732498168945,157.791107177734,1.0,38.0,6.77446889877319,0.0,0.132066652178764,17.0699996948242,45.4917640686035,0.0,-0.0442661456763744,5.33209180831909,0.0,0.0,-0.0192883852869272,3.33209204673767,-0.00233783689327538,4.1069188117981,195.009994506836,2.35105729103088,2.33209204673767 +InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,5.02422142028809,3.0,0.0,0.0,569.604309082031,631.015258789062,2.0,141.0,16.0433826446533,6.39105892181396,0.22432616353035,69.3899993896484,511.282897949219,,-0.058200765401125,15.1034860610962,,6.0,-0.0277833975851536,20.0172805786133,-0.072716124355793,7.18846654891968,373.049987792969,3.8153703212738,17.6532287597656 +InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,9.0,9.14285755157471,0.0,0.0,636.993957519531,587.43359375,2.0,122.0,22.2555065155029,0.0,0.0553007423877716,50.5999984741211,381.743591308594,0.0,-0.0339591838419437,15.6791410446167,0.0,0.0,0.00485041877254844,10.3395700454712,0.0015949261141941,8.69213008880615,639.02001953125,6.68154048919678,9.33957004547119 +InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,3.0,4.0,0.0,0.0,167.500930786133,132.469711303711,2.0,14.0,47.2580909729004,0.0,0.0292397048324347,0.0,0.0,0.0,-0.0119639169424772,8.65267562866211,0.0,0.0,-0.00245509226806462,6.65267562866211,-0.00020084239076823,4.37817478179932,88.0100021362305,2.59583687782288,0.0 +InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.22222232818604,1.33333337306976,0.0,0.0,257.709838867188,257.709838867188,0.0,36.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,3.0,0.0,4.24264049530029,294.0,3.0,0.0 +InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,3.0,4.0,0.0,0.0,77.4922561645508,60.7300796508789,1.0,14.0,4.35998821258545,0.0,0.0985156670212746,23.7900009155273,0.0,0.0,-0.0160895828157663,3.16618514060974,0.0,0.0,-0.0282708369195461,1.16618525981903,-0.00489741191267967,2.65432047843933,52.0099983215332,1.28426694869995,0.0 +InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.51999998092651,1.48760330677032,0.0,0.0,354.185516357422,378.327575683594,0.0,54.0,16.8472099304199,2.94168281555176,0.174045920372009,33.1199989318848,69.1072845458984,0.0,-0.0772964432835579,10.6161994934082,1.0,3.0,-0.0458218418061733,15.8872041702271,0.0573931410908699,4.76037120819092,88.0299987792969,2.47770094871521,4.28382921218872 +InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,5.77777767181396,3.27272725105286,0.0,1.0,797.337768554688,874.696411132812,5.0,153.0,15.1344566345215,8.1523790359497,0.196656435728073,20.3099994659424,832.702331542969,1.0,-0.136885419487953,14.8306474685669,,4.0,0.0705021992325783,20.660737991333,-0.0294865146279335,9.07907676696777,779.02001953125,5.04576730728149,17.660737991333 +InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.63265311717987,5.33333349227905,0.0,0.0,208.438781738281,198.32487487793,3.0,24.0,6.77446889877319,0.0,0.168171614408493,9.22999954223633,0.0,0.0,-0.0867317318916321,5.66418409347534,0.0,0.0,-0.0128095149993896,3.0,0.0154554387554526,4.90824842453003,259.010009765625,2.11237239837646,0.0 +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-,5.91499996185303,3.81096410751343,0.0,0.0,764.685791015625,841.208984375,0.0,246.0,16.4944458007812,9.12838077545166,0.122532144188881,44.9500007629395,586.196228027344,,-0.0151886167004704,17.024450302124,,12.0,-0.0406317636370659,18.9936656951904,-0.00580787239596248,8.03779315948486,466.029998779297,4.60287141799927,12.3292036056519 +InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,3.20000004768372,3.0,0.0,1.0,290.575775146484,268.065887451172,2.0,29.0,21.4255065917969,2.0,0.0975742936134338,0.0,31.1350059509277,0.0,-0.048042967915535,8.90347480773926,2.0,0.0,0.0221733059734106,11.8069496154785,-0.0470553115010262,4.88910722732544,91.0199966430664,2.66422772407532,8.71275329589844 +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%2C1-4H3,9.83364868164062,7.37279987335205,0.0,2.0,1081.07934570312,1187.5966796875,4.0,251.0,41.552734375,3.79021191596985,0.866661727428436,138.259994506836,1433.15270996094,0.0,-0.566419005393982,38.9669189453125,0.0,0.0,0.359758257865906,46.610107421875,-0.214574784040451,13.9392910003662,1027.08996582031,9.76392078399658,44.8924179077148 +InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,1.77777779102325,0.777777791023254,0.0,0.0,698.525695800781,849.596374511719,0.0,84.0,10.0,13.856406211853,0.0,0.0,195.138717651367,0.0,0.0,12.0,0.0,0.0,0.0,12.0,0.0,6.55204153060913,694.0,4.89897966384888,3.0 +InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,9.0,9.14285755157471,0.0,0.0,358.535797119141,341.387145996094,0.0,122.0,10.7199764251709,0.0,0.196927860379219,47.5800018310547,212.838973999023,0.0,-0.032428715378046,9.33237075805664,0.0,0.0,-0.0564901493489742,7.33237028121948,-0.00824443250894547,6.1370677947998,351.019989013672,3.65432047843933,6.33237028121948 +InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,3.59999990463257,2.21453285217285,0.0,1.0,671.4677734375,745.075927734375,1.0,95.0,27.1999759674072,6.83080291748047,0.177293866872787,17.0699996948242,471.058563232422,0.0,-0.0383771881461143,15.2355670928955,,6.0,-0.0222157519310713,24.4228706359863,-0.0529356710612774,7.40808582305908,179.029998779297,3.82605147361755,27.164134979248 +InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,4.16666650772095,6.0,0.0,1.0,240.251922607422,221.124282836914,2.0,47.0,7.77446889877319,1.65096366405487,0.121041655540466,17.0699996948242,89.5338745117188,0.0,-0.0234891343861818,6.33209180831909,0.0,1.0,-0.035192534327507,4.33209180831909,-0.00172984669916332,5.02956867218018,282.010009765625,2.76478433609009,3.33209204673767 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,5.02422142028809,3.0,0.0,0.0,739.75537109375,814.43408203125,0.0,174.0,13.3599882125854,8.07939052581787,0.0349450334906578,12.0299997329712,588.9658203125,0.0,-0.0157572962343693,14.3323707580566,,12.0,-0.00495727034285665,14.664740562439,0.00224458891898394,7.27350282669067,469.010009765625,4.32136726379395,10.3323707580566 +InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,2.93877553939819,1.75,0.0,0.0,536.335998535156,590.284484863281,3.0,76.0,10.7744693756104,5.11154460906982,0.0554654262959957,20.2299995422363,303.747253417969,,-0.0229606665670872,10.3320922851562,,3.0,0.00449051754549146,14.3283681869507,-0.0141614200547338,6.6019139289856,394.010009765625,3.3783073425293,7.33209180831909 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.31999969482422,7.03999996185303,0.0,0.0,974.154479980469,1006.76617431641,8.0,180.0,39.5826110839844,0.0,0.323851048946381,110.959999084473,950.176452636719,0.0,-0.247291162610054,35.3139381408691,0.0,0.0,0.179173097014427,35.5415649414062,-0.112907931208611,12.3679056167603,842.059997558594,10.1785268783569,32.2320251464844 +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%2Fs1,4.48148155212402,2.26843094825745,0.0,0.0,794.780578613281,900.232055664062,0.0,151.0,13.7744693756104,11.3998241424561,0.0787063166499138,20.2299995422363,736.548522949219,0.0,-0.021764824166894,14.3320922851562,0.0,5.0,-0.0196638964116573,17.9962768554688,0.00064987363293767,7.81709241867065,744.010009765625,5.10738754272461,13.9962759017944 +InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,7.11111116409302,5.53086423873901,0.0,0.0,405.862365722656,402.781585693359,3.0,81.0,10.3599882125854,0.0,0.137965649366379,3.24000000953674,309.803619384766,1.0,-0.134289294481277,9.49855613708496,0.0,0.0,0.106705017387867,9.49855613708496,-0.0455887913703918,5.80058479309082,234.009994506836,2.87536883354187,9.0 +InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,5.0,5.33333349227905,0.0,0.0,178.663284301758,157.189636230469,4.0,38.0,7.13445711135864,0.0,0.158862069249153,32.2599983215332,49.2192535400391,0.0,-0.0632346495985985,5.66446256637573,0.0,0.0,-0.0640473663806915,3.55346608161926,0.0677055940032005,4.0685338973999,226.020004272461,2.2304413318634,2.33209204673767 +InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,5.0,5.33333349227905,4.0,0.0,230.989303588867,201.844818115234,2.0,38.0,6.0,0.0,0.00322314188815653,0.0,66.7220077514648,0.0,-0.0013001092011109,5.0,0.0,4.0,-4.49999570264481e-05,3.0,0.00037234285264276,4.30940103530884,195.0,2.15470051765442,2.0 +InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,2.93877553939819,9.14285755157471,0.0,0.0,909.141418457031,954.89501953125,6.0,74.0,22.2555065155029,0.0,0.0196872893720865,50.5999984741211,544.869812011719,0.0,0.00226076738908887,18.4673233032227,0.0,0.0,-0.0132690677419305,17.0187110900879,-0.00348744099028409,9.11999607086182,639.02001953125,5.18359327316284,6.0 +InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,6.25,3.72889423370361,1.0,0.0,1053.9765625,1191.32189941406,0.0,274.0,33.9744453430176,13.8095893859863,0.312301576137543,26.2999992370605,1025.44458007812,0.0,-0.11192474514246,22.8997497558594,,11.0,-0.0392301380634308,40.5122566223145,-0.0194635111838579,10.203085899353,404.040008544922,5.62592029571533,25.4959201812744 +InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,4.79289960861206,3.26530623435974,0.0,0.0,582.018005371094,615.16796875,1.0,129.0,11.3599882125854,7.17834424972534,0.0165861845016479,26.0200004577637,365.232666015625,,-0.00550848431885242,11.1661853790283,,5.0,-0.00387956527993083,11.3323707580566,-0.000308232178213075,7.00807189941406,566.010009765625,4.17070245742798,7.16618537902832 +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%2C1-2H3,8.99173545837402,5.68047332763672,0.0,2.0,897.025817871094,980.922912597656,4.0,249.0,21.0978755950928,10.5222234725952,0.562454223632812,52.5999984741211,1121.29919433594,,-0.290809392929077,19.9925518035889,,5.0,0.122864536941051,26.3209190368652,-0.390939861536026,10.7184152603149,990.039978027344,6.05789613723755,28.0904273986816 +InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,13.4320983886719,13.2871971130371,0.0,2.0,734.391906738281,728.161254882812,4.0,380.0,21.0978755950928,5.6851863861084,0.536570012569427,52.5999984741211,661.895568847656,0.0,-0.333994030952454,18.9925518035889,0.0,0.0,0.121945731341839,19.6567363739014,-0.032109722495079,11.7040605545044,1543.0400390625,7.01516723632812,18.6567363739014 +InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,4.83950614929199,8.0,1.0,2.0,382.160522460938,367.763519287109,3.0,76.0,9.77446937561035,3.30192732810974,0.127675086259842,17.0699996948242,206.350921630859,0.0,-0.0230213887989521,8.33209228515625,0.0,2.0,-0.0375570096075535,6.33209180831909,-0.0143013447523117,6.3998122215271,412.010009765625,3.2546010017395,5.33209180831909 +InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,7.0,7.19999980926514,0.0,0.0,399.975402832031,363.579956054688,2.0,74.0,51.2580909729004,0.0,0.0292395427823067,0.0,194.621551513672,0.0,-0.011964843608439,12.6526756286621,0.0,0.0,-0.0024591232649982,10.6526756286621,-0.000189749858691357,7.20660161972046,428.010009765625,4.59583711624146,9.6526756286621 +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%2C1H3,9.0740737915039,7.05817174911499,0.0,0.0,844.865783691406,878.37109375,1.0,317.0,16.7744693756104,7.14251279830933,0.0561558976769447,20.2299995422363,662.081115722656,0.0,-0.0182656440883875,16.3320922851562,,5.0,-0.0116285877302289,16.6641845703125,-0.000778372399508953,10.4134693145752,1360.01000976562,6.6056342124939,12.3320922851562 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,2.84444451332092,0.0,1.0,499.414001464844,540.00927734375,1.0,101.0,12.9089260101318,5.02304172515869,0.193338453769684,52.8199996948242,362.627777099609,,-0.0884026512503624,11.9965543746948,,6.0,-0.0306450296193361,13.8821125030518,0.0540235042572021,6.15104198455811,290.029998779297,3.22177743911743,10.494553565979 +InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,3.20000004768372,5.33333349227905,1.0,0.0,191.229797363281,175.201019287109,2.0,31.0,6.77446889877319,1.41421353816986,0.132057368755341,17.0699996948242,38.0709648132324,0.0,-0.0442985966801643,5.33209180831909,0.0,0.0,-0.0193438325077295,3.33209204673767,-0.00210653175599873,4.27005577087402,195.009994506836,2.20689940452576,2.66418385505676 +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-,8.0222225189209,4.48753452301025,4.0,1.0,1235.34497070312,1390.98779296875,2.0,479.0,23.6833953857422,13.060170173645,0.496383905410767,38.7700004577637,1232.630859375,1.0,-0.367459028959274,25.1590156555176,,9.0,0.152542471885681,29.6570148468018,-0.0262532401829958,11.9560508728027,1344.0400390625,7.36116933822632,23.1587371826172 +InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,5.02422142028809,2.47933888435364,1.0,0.0,595.540466308594,670.293884277344,0.0,131.0,16.0978755950928,7.06555128097534,0.506510674953461,55.7599983215332,591.192504882812,,-0.212684229016304,14.9925518035889,,5.0,0.010284423828125,22.3209190368652,-0.296291530132294,7.4040093421936,373.040008544922,3.62742948532104,21.5328044891357 +InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,3.40828394889832,1.99111115932465,0.0,0.0,344.152435302734,378.235931396484,2.0,76.0,13.0433835983276,2.94168281555176,0.2427788823843,78.9400024414062,187.234619140625,0.0,-0.0477595590054989,11.9375801086426,0.0,0.0,-0.119515009224415,15.7086954116821,0.0470188111066818,4.89018821716309,106.050003051758,2.49950957298279,11.3755836486816 +InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,5.91499996185303,3.81096410751343,0.0,0.0,813.228393554688,893.828674316406,1.0,229.0,16.1344566345215,10.4424104690552,0.163337916135788,35.25,662.014221191406,,-0.084105484187603,16.8303699493408,,11.0,-0.00287097902037203,18.660737991333,-0.018313929438591,8.3888578414917,631.02001953125,4.86707878112793,13.7159271240234 +InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,12.0,12.0,0.0,0.0,607.655700683594,579.352478027344,4.0,216.0,13.3599882125854,0.0,0.0639917030930519,12.0299997329712,432.689544677734,0.0,-0.0352888740599155,12.3323707580566,0.0,0.0,-7.01408644090407e-05,10.3323707580566,0.00270004174672067,9.5710678100586,1365.01000976562,6.12132024765015,9.33237075805664 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.61224508285522,6.25,1.0,1.0,637.70361328125,651.527893066406,2.0,135.0,20.3966674804688,0.333333343267441,0.290997445583344,79.4800033569336,389.864227294922,0.0,-0.213393092155457,16.0557765960693,0.0,0.0,0.0626395270228386,16.3555641174316,0.0446662381291389,8.55198383331299,493.049987792969,4.66511678695679,12.0512313842773 +InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,6.125,8.0,0.0,1.0,354.655151367188,335.078582763672,2.0,87.0,9.77446937561035,1.91925978660583,0.121041655540466,17.0699996948242,193.842208862305,0.0,-0.0234891343861818,8.33209228515625,0.0,1.0,-0.0351925380527973,6.33209180831909,-0.00172985868994147,6.44378232955933,504.010009765625,3.76478433609009,5.33209180831909 +InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.44000005722046,0.639999985694885,0.0,0.0,150.798736572266,150.494125366211,2.0,20.0,5.77446889877319,0.0,0.168022021651268,9.22999954223633,0.0,0.0,-0.0895852074027061,5.66418409347534,0.0,0.0,0.00557419145479798,0.0,0.0,3.23667550086975,149.009994506836,2.0773503780365,0.0 +InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,11.0,11.1111106872559,0.0,0.0,812.207763671875,775.087524414062,6.0,182.0,24.2555065155029,0.0,0.0531855337321758,50.5999984741211,555.460754394531,0.0,-0.029333308339119,17.6791400909424,0.0,0.0,0.00139558664523065,15.6791410446167,0.0023224176838994,10.1063442230225,957.02001953125,7.37831497192383,11.3395700454712 +InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,7.0,7.19999980926514,0.0,0.0,244.528839111328,227.976898193359,0.0,74.0,8.7199764251709,0.0,0.197031334042549,47.5800018310547,110.238548278809,0.0,-0.0318293534219265,7.33237028121948,0.0,0.0,-0.0521659031510353,5.33237028121948,0.00860859267413616,4.72285413742065,169.020004272461,2.65432047843933,4.33237028121948 +InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,2.08264470100403,1.25,0.0,0.0,740.877014160156,814.04443359375,2.0,51.0,138.494247436523,0.0,0.226065590977669,25.7800006866455,120.459175109863,0.0,-0.172798112034798,25.622766494751,0.0,0.0,0.0812896341085434,86.3852996826172,-0.0416566878557205,8.62393379211426,113.050003051758,4.88971424102783,88.5161819458008 +InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,5.36507940292358,3.5,0.0,0.0,757.068176269531,845.770385742188,0.0,240.0,17.3234062194824,12.3619976043701,0.227745860815048,49.689998626709,640.563598632812,0.0,-0.081594318151474,17.3283672332764,,12.0,-0.0167389214038849,20.6567363739014,-0.0170879382640123,7.92147779464722,466.029998779297,4.49819612503052,13.3283681869507 +InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,3.23966932296753,1.70414197444916,1.0,0.0,374.6103515625,405.678802490234,0.0,67.0,10.5489377975464,5.67623996734619,0.196223646402359,37.2999992370605,142.357681274414,,-0.0632289424538612,9.66418361663818,,5.0,-0.00166911992710084,11.6604595184326,-0.0791966766119003,4.74221324920654,153.020004272461,2.5753345489502,6.77074480056763 +InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.40828394889832,1.99111115932465,1.0,0.0,563.718017578125,617.113403320312,0.0,80.0,54.8070297241211,7.48569059371948,0.211717575788498,37.2999992370605,294.087585449219,,-0.0657668933272362,16.3168601989746,,5.0,0.00831478927284479,24.9658107757568,-0.0708924755454063,6.62882375717163,135.029998779297,3.46799850463867,20.0760955810547 +InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,4.0,5.53086423873901,0.0,0.0,459.172515869141,467.463012695312,3.0,83.0,10.7744693756104,1.5,0.0844341218471527,20.2299995422363,276.602081298828,0.0,-0.0301464945077896,9.33209228515625,0.0,0.0,-0.0126842586323619,9.66418361663818,0.000686282524839044,7.01612758636475,535.010009765625,3.67878413200378,6.33209180831909 +InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,349.810272216797,369.928619384766,1.0,58.0,8.77446937561035,5.65685415267944,0.0563906729221344,20.2299995422363,75.1603927612305,,-0.0184875503182411,8.33209228515625,,5.0,-0.0115306871011853,7.66418409347534,-0.000449547660537064,4.75661468505859,200.009994506836,2.54497408866882,2.33209204673767 +InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,3.23966932296753,1.70414197444916,1.0,0.0,421.653839111328,454.935119628906,1.0,67.0,9.77446937561035,5.67623996734619,0.138233870267868,17.0699996948242,161.649627685547,,-0.0584898926317692,9.33209228515625,,4.0,-0.0137306666001678,10.6641836166382,0.0108015416190028,5.29499959945679,217.009994506836,2.85172772407532,5.99627590179443 +InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,4.13265323638916,2.5,0.0,1.0,539.812255859375,587.377868652344,0.0,113.0,20.2616920471191,7.06555128097534,0.305643141269684,26.2999992370605,337.951782226562,,-0.206847339868546,13.9480133056641,,5.0,0.0992873162031174,18.5639343261719,-0.0288956817239523,6.75979089736938,214.029998779297,3.45481038093567,11.2801055908203 +InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,4.88888883590698,3.515625,0.0,2.0,506.88427734375,537.266418457031,3.0,136.0,14.3234071731567,4.06965494155884,0.445106387138367,35.5299987792969,347.950439453125,0.0,-0.265867084264755,13.6604595184326,0.0,0.0,0.0227506589144468,13.7670211791992,0.107959978282452,7.33762884140015,544.030029296875,4.14135074615479,9.32836818695068 +InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,4.24489784240723,2.99432897567749,0.0,0.0,487.724243164062,563.487915039062,1.0,126.0,21.1895275115967,5.85380077362061,0.381280779838562,54.3699989318848,511.052795410156,,-0.168750241398811,17.350564956665,,5.0,0.113098442554474,25.981819152832,-0.028072252869606,6.57686805725098,142.070007324219,3.36734247207642,27.8475952148438 +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-1,4.79289960861206,2.84444451332092,0.0,1.0,400.765594482422,440.647491455078,0.0,-1474836480.0,15.9871921539307,5.55315780639648,0.359296292066574,60.3600006103516,226.817337036133,,-0.113232351839542,10.9962759017944,,0.0,0.0085165724158287,14.3246440887451,-0.186019986867905,4.66486310958862,115.040000915527,2.50508117675781,11.2093982696533 +InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,3.20000004768372,3.0,0.0,0.0,364.503234863281,339.024841308594,2.0,29.0,93.2906494140625,2.0,0.159825444221497,20.2299995422363,33.2800483703613,0.0,-0.0318429954349995,16.6374435424805,0.0,0.0,-0.0662257596850395,61.1048355102539,-0.0101871890947223,6.36669921875,91.0299987792969,3.65534782409668,8.86197566986084 +InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.85185182094574,2.66666674613953,0.0,0.0,522.301208496094,541.497863769531,2.0,29.0,45.5637664794922,0.0,0.249357908964157,0.0,0.0,0.0,-0.0902454033493996,15.7586870193481,5.0,0.0,-0.121731474995613,52.2765197753906,0.0872979238629341,6.74681758880615,7.05000019073486,3.29882264137268,0.0 +InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,3.23966932296753,2.0,0.0,0.0,420.4736328125,446.806182861328,1.0,77.0,9.77446937561035,6.59753942489624,0.056159932166338,20.2299995422363,163.543014526367,,-0.0182580482214689,9.33209228515625,,5.0,-0.0116461254656315,9.66418361663818,-0.000771599356085062,5.46372127532959,289.010009765625,3.1056342124939,4.33209180831909 +InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,3.1640625,1.451247215271,0.0,0.0,626.8232421875,718.60205078125,0.0,99.0,11.7744693756104,10.127366065979,0.0548681356012821,20.2299995422363,431.436798095703,0.0,-0.0177934989333153,12.3320922851562,0.0,8.0,-0.00858565140515566,15.9962759017944,-0.0010085750836879,5.98866558074951,290.010009765625,3.54497408866882,9.99627590179443 +InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,4.0,4.0,1.0,0.0,128.36474609375,108.484382629395,0.0,24.0,5.35998821258545,0.0,0.10608883947134,23.7900009155273,16.8470191955566,0.0,-0.0167555343359709,4.16618537902832,0.0,1.0,-0.0390853472054005,2.16618514060974,0.00180173292756081,2.93877744674683,61.0099983215332,1.39365673065186,1.16618525981903 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,3.80622839927673,2.77777767181396,0.0,0.0,440.087921142578,492.637237548828,1.0,112.0,16.8661212921143,6.26120090484619,0.358319878578186,23.7900009155273,325.811096191406,,-0.201477602124214,13.9115409851074,,4.0,0.044655941426754,18.8230819702148,0.0289988331496716,5.89050817489624,124.040000915527,3.11192059516907,14.8230810165405 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,2.72108840942383,0.0,0.0,520.869018554688,590.211669921875,1.0,123.0,16.8178520202637,5.85380077362061,0.115718580782413,68.2799987792969,442.694610595703,,0.00488941185176373,15.5462341308594,,5.0,-0.00726375402882695,21.4876613616943,-0.00685753207653761,6.75947093963623,205.059997558594,3.41554427146912,18.0132789611816 +InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,3.40828394889832,2.28571438789368,0.0,1.0,597.243713378906,648.301635742188,0.0,80.0,54.3925476074219,6.4474196434021,0.113161109387875,44.0800018310547,346.881408691406,,-0.0592368766665459,16.1509532928467,,5.0,0.0120586138218641,23.3019046783447,0.00657617952674627,6.72057580947876,166.029998779297,3.52695441246033,19.3019046783447 +InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,5.18559551239014,2.99432897567749,0.0,1.0,665.404541015625,753.2607421875,0.0,144.0,25.170618057251,6.83080291748047,0.369688898324966,60.439998626709,703.240417480469,,-0.185617685317993,18.2211303710938,,5.0,0.13026137650013,27.3908576965332,-0.121132485568523,7.94615077972412,218.059997558594,3.96023225784302,26.9880466461182 +InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,7.3125,4.88888883590698,0.0,0.0,775.592712402344,823.873962402344,8.0,220.0,15.4399518966675,0.0,0.251008808612823,58.5200004577637,665.654907226562,2.0,-0.135843008756638,15.3294820785522,0.0,0.0,-0.06846883893013,16.0247287750244,0.0499100051820278,9.12019538879395,1262.0400390625,5.71386337280273,13.0523462295532 +InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,9.55102062225342,9.37278079986572,0.0,2.0,513.386962890625,508.504150390625,4.0,216.0,17.0978755950928,4.55118703842163,0.536981642246246,52.5999984741211,435.421325683594,0.0,-0.333402872085571,14.9925518035889,0.0,0.0,0.119543395936489,14.9925518035889,-0.0290765035897493,8.87563419342041,779.039978027344,5.01516723632812,13.9925518035889 +InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,2.72222232818604,1.70414197444916,0.0,0.0,505.498382568359,550.802978515625,0.0,67.0,25.1999759674072,5.85380077362061,0.114974081516266,20.2299995422363,180.296020507812,,-0.022205026820302,13.2355670928955,,6.0,-0.0325732119381428,21.4031200408936,-0.00457754777744412,5.94705104827881,97.0299987792969,3.09553408622742,15.9483203887939 +InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,1.4911242723465,0.622837364673615,0.0,0.0,416.158935546875,491.715637207031,0.0,54.0,8.77446937561035,8.2033634185791,0.0752639174461365,20.2299995422363,34.421516418457,0.0,-0.0240267813205719,9.33209228515625,0.0,0.0,-0.011879407800734,5.99627590179443,-0.0016848286613822,5.00769138336182,385.010009765625,3.54102206230164,1.33209192752838 +InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,4.76033067703247,3.70247936248779,0.0,0.0,497.759918212891,512.032104492188,6.0,72.0,11.1344566345215,1.63299322128296,0.182133629918098,23.4699993133545,375.974487304688,1.0,-0.0790947452187538,9.83064746856689,0.0,0.0,-0.0810563489794731,11.5534658432007,0.094440884888172,7.4633412361145,694.02001953125,3.95825433731079,10.6641836166382 +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,6.43787002563477,3.32179927825928,0.0,0.0,1182.35034179688,1358.77526855469,0.0,304.0,18.3599872589111,17.0738658905029,0.0749742612242699,12.8900003433228,1408.36169433594,0.0,-0.0335966683924198,20.3323707580566,,15.0,-0.00958143826574087,25.8309268951416,0.00394858559593558,9.95276737213135,783.010009765625,6.01259756088257,21.6647415161133 +InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.31999969482422,7.03999996185303,0.0,0.0,744.970886230469,750.739501953125,8.0,180.0,34.2293281555176,0.0,0.444515347480774,95.9400024414062,720.290954589844,0.0,-0.403440684080124,31.8642425537109,0.0,0.0,0.353955000638962,31.5284862518311,-0.172457680106163,10.8809242248535,842.059997558594,7.44073677062988,28.2189464569092 +InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,2.22222232818604,3.0,0.0,0.0,239.745712280273,225.758651733398,3.0,24.0,6.35998821258545,0.0,0.0269859880208969,26.0200004577637,0.0,0.0,-0.0086546540260315,5.16618537902832,0.0,0.0,-0.00449029682204127,4.33237028121948,-0.000348042667610571,4.73205089569092,294.010009765625,2.39871740341187,0.0 +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%2C1-2H3,10.6875,6.54934597015381,0.0,2.0,1005.46380615234,1093.39733886719,4.0,370.0,23.0978755950928,11.9466505050659,0.545336365699768,52.5999984741211,1276.85510253906,0.0,-0.363818198442459,21.9925518035889,,4.0,0.193818584084511,29.9851036071777,-0.032525472342968,12.1850347518921,1384.0400390625,7.13541078567505,31.3134708404541 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.23966932296753,2.0,0.0,0.0,469.146789550781,497.826446533203,2.0,69.0,9.0,4.74510288238525,0.00105927919503301,0.0,221.348648071289,,-0.000127162595163099,9.0,,5.0,-0.000321628234814852,9.0,-7.63912903494202e-05,5.96410179138184,369.0,3.35405921936035,5.0 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,1.5625,0.0,0.0,991.575927734375,1146.26867675781,0.0,102.0,51.3382377624512,0.0,0.226349651813507,20.2299995422363,752.326538085938,,-0.00179769203532487,22.0907783508301,,6.0,-0.111216224730015,77.8965454101562,-0.0553342513740063,9.11668109893799,37.060001373291,4.55834054946899,58.8057632446289 +InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,7.0,11.25,0.0,0.0,305.032531738281,274.638977050781,2.0,-884901888.0,23.7854957580566,0.0,0.140168607234955,3.24000000953674,115.966453552246,1.0,-0.0810559466481209,8.45029354095459,1.0,0.0,0.0127998143434525,6.11792278289795,-0.0405138731002808,6.92717218399048,305.029998779297,3.01243877410889,5.44227266311646 +InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,6.80529308319092,3.72889423370361,0.0,2.0,754.697692871094,863.143127441406,0.0,221.0,22.0068016052246,8.09800910949707,0.62351667881012,86.7399978637695,967.086853027344,0.0,-0.378775507211685,20.2656688690186,,4.0,0.235454678535461,31.1478443145752,-0.119339421391487,9.12875461578369,404.070007324219,4.45978212356567,30.0885906219482 +InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.51999998092651,1.48760330677032,0.0,0.0,418.745025634766,445.874176025391,0.0,54.0,52.3925476074219,2.94168281555176,0.161398991942406,33.1199989318848,80.9054412841797,0.0,-0.0698763430118561,14.3171377182007,0.0,3.0,-0.0459087863564491,28.2190704345703,0.055652778595686,5.59043884277344,88.0299987792969,2.89273476600647,7.9847674369812 +InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,4.0,4.0,1.0,0.0,126.468162536621,107.010704040527,1.0,24.0,5.77446889877319,0.0,0.132066667079926,17.0699996948242,16.088550567627,0.0,-0.0442660227417946,4.33209180831909,0.0,0.0,-0.0192874670028687,2.33209204673767,-0.0023360603954643,3.3998122215271,124.01000213623,1.85105729103088,1.33209192752838 +InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,2.80276823043823,1.451247215271,0.0,0.0,1006.36181640625,1163.3671875,0.0,107.0,31.3282470703125,6.4474196434021,0.104978561401367,79.9300003051758,667.251220703125,0.0,-0.0729134604334831,19.2934627532959,,6.0,0.0307510402053595,23.9149856567383,-0.022639213129878,8.00967979431152,214.039993286133,4.93773174285889,17.5695514678955 +InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,3.1640625,1.60000002384186,0.0,0.0,858.806213378906,975.056274414062,0.0,89.0,42.2110023498535,3.04182171821594,0.139836192131042,26.0200004577637,541.991394042969,0.0,-0.0080687515437603,18.9731349945068,,6.0,-0.0597498714923859,53.2563209533691,-0.029264448210597,8.19027423858643,86.0500030517578,4.13381242752075,37.2831878662109 +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-1,9.1065092086792,4.4963264465332,0.0,0.0,864.517761230469,1031.89477539062,0.0,1640261632.0,28.8050441741943,10.5838384628296,0.315698623657227,114.699996948242,1168.08032226562,0.0,0.013379342854023,20.8783264160156,0.0,0.0,-0.0538613796234131,34.0374031066895,-0.0804107561707497,8.91417217254639,349.100006103516,4.33221101760864,34.0570487976074 +InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,1.83673465251923,0.87791496515274,0.0,0.0,811.104614257812,999.517272949219,0.0,91.0,11.3599882125854,10.3923044204712,0.0250725504010916,26.0200004577637,374.199279785156,0.0,-0.00619121035560966,13.1661853790283,0.0,0.0,-0.00590305589139462,15.498556137085,-0.000406366802053526,7.05204153060913,790.010009765625,5.02357006072998,6.4985556602478 +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%2Fs1,5.81717443466187,2.60631012916565,2.0,3.0,1961.06262207031,2405.86889648438,4.0,354.0,23.5489387512207,16.7050762176514,0.194334834814072,37.2999992370605,3375.8896484375,0.0,-0.09685567766428,24.6641845703125,0.0,2.0,0.0181352011859417,46.9925537109375,-0.00550732528790832,14.4848537445068,2454.02001953125,8.92723751068115,41.9925537109375 +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,5.55765581130981,2.6514048576355,0.0,0.0,1028.39196777344,1187.21118164062,0.0,203.0,16.7744693756104,9.06131935119629,0.091385506093502,20.2299995422363,1304.64587402344,0.0,-0.0436969622969627,17.3320922851562,,10.0,-0.00435632048174739,26.6604595184326,0.0021397341042757,8.79806613922119,601.010009765625,5.08364915847778,23.3283672332764 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.51999998092651,1.79999995231628,0.0,0.0,349.284240722656,370.818786621094,0.0,54.0,16.8472099304199,3.30192732810974,0.159899801015854,33.1199989318848,97.0791244506836,0.0,-0.115299142897129,10.6161994934082,1.0,3.0,0.0677288994193077,11.7338438034058,-0.0390674099326134,4.76037120819092,88.0299987792969,2.4817841053009,8.2158145904541 +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%2C1-5H3,7.69526624679565,5.47919130325317,0.0,0.0,1001.29431152344,1111.78576660156,7.0,266.0,33.8215484619141,3.08086538314819,0.543546617031097,95.370002746582,1386.63256835938,0.0,-0.45906063914299,33.8517189025879,0.0,2.0,0.413914769887924,41.4071273803711,-0.362432897090912,13.7544717788696,1258.06994628906,8.89717674255371,41.7638168334961 +InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,2.51999998092651,1.79999995231628,0.0,0.0,392.244659423828,412.980255126953,2.0,58.0,8.0,5.65685415267944,0.00292761926539242,0.0,89.550033569336,,-0.00091627036454156,8.0,,4.0,-0.00011880823149113,7.0,-2.99999337585177e-05,5.30940103530884,268.0,2.82136726379395,2.0 +InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,3.11111116409302,1.79999995231628,1.0,0.0,304.821563720703,321.233123779297,0.0,60.0,9.13445663452148,3.49413561820984,0.219635352492332,29.9599990844727,80.5889587402344,0.0,-0.0921366959810257,8.66446208953857,0.0,2.0,0.000681488832924515,7.99655437469482,-0.0765260607004166,4.24221324920654,113.019996643066,2.28479218482971,3.88555788993835 +InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,6.125,8.0,0.0,0.0,397.029541015625,376.363250732422,2.0,87.0,9.35998821258545,1.91925978660583,0.0270459596067667,26.0200004577637,218.594940185547,0.0,-0.008552186191082,8.16618537902832,0.0,0.0,-0.00479573383927345,6.16618537902832,-0.000169157283380628,6.69023466110229,657.010009765625,4.026038646698,5.16618537902832 +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%2Fs1,5.81717443466187,2.60631012916565,1.0,4.0,1958.99682617188,2400.87768554688,4.0,354.0,23.5489387512207,16.7050762176514,0.196543991565704,37.2999992370605,3376.17309570312,0.0,-0.0988880395889282,24.6641845703125,0.0,1.0,0.0151889445260167,46.9925537109375,-0.00609705271199346,14.537260055542,2454.02001953125,8.8904914855957,41.9925537109375 +InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,5.61224508285522,4.0,0.0,1.0,538.637634277344,562.342590332031,1.0,166.0,13.5489377975464,5.1481785774231,0.2642782330513,26.2999992370605,370.085113525391,0.0,-0.152339711785316,12.9962759017944,0.0,0.0,0.0612950883805752,10.9962759017944,-0.0332842506468296,7.84359455108643,768.02001953125,5.02110719680786,8.66418361663818 +InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,3.80622839927673,2.77777767181396,1.0,0.0,751.80029296875,828.0185546875,3.0,126.0,12.0,6.59753942489624,0.000915230135433376,0.0,574.133850097656,0.0,-6.11804280197248e-05,12.0,,5.0,-0.000313612486934289,15.0,-7.96215899754316e-05,8.09385776519775,652.0,4.26829051971436,10.0 +InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,5.671875,3.0,1.0,0.0,716.533081054688,783.171875,4.0,153.0,14.1344566345215,7.48614168167114,0.215062648057938,20.3099994659424,641.571044921875,,-0.0999526754021645,13.8306474685669,,5.0,-0.0127471759915352,17.9965553283691,0.0100571168586612,8.15642642974854,628.02001953125,4.61602067947388,13.8303689956665 +InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.59999990463257,1.9753086566925,0.0,0.0,792.205749511719,884.969421386719,0.0,99.0,98.6506423950195,6.60385465621948,0.246697813272476,44.0200004577637,511.976257324219,,-0.02916538156569,22.8036289215088,,0.0,-0.0739815384149551,54.3312072753906,0.0212206728756428,8.47704982757568,86.0400009155273,4.31587505340576,75.5332565307617 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,3.23966932296753,2.0,0.0,0.0,367.964691162109,393.156127929688,0.0,71.0,10.5489377975464,5.11154460906982,0.249281093478203,29.4599990844727,163.389038085938,,-0.111612625420094,9.99627590179443,,0.0,-0.0094042494893074,10.3283681869507,-0.0589460916817188,5.16486310958862,217.020004272461,2.65734648704529,6.43865299224854 +InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,4.47258996963501,2.39714622497559,0.0,0.0,1158.73913574219,1340.94848632812,3.0,195.0,23.3966674804688,5.98999404907227,0.27726799249649,60.3400001525879,1295.595703125,,-0.204911693930626,25.5607891082764,,5.0,0.158059909939766,31.1119251251221,-0.129307955503464,9.06154155731201,690.049987792969,5.69026041030884,23.2678241729736 +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,6.84000015258789,3.12244892120361,0.0,0.0,1247.37170410156,1464.16076660156,0.0,270.0,26.4248828887939,15.8594980239868,0.122577577829361,26.8799991607666,2042.57165527344,0.0,-0.0313583686947823,29.1717700958252,0.0,18.0,-0.0252282340079546,44.4655914306641,-0.00465832697227597,11.2396583557129,989.02001953125,7.01278305053711,39.7290725708008 +InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,2.72222232818604,2.0,0.0,1.0,497.804565429688,540.083740234375,2.0,63.0,17.7927169799805,2.0800838470459,0.173901379108429,47.9099998474121,241.670928955078,0.0,-0.139572754502296,11.7826633453369,1.0,0.0,0.125052362680435,13.5682153701782,-0.0976873189210892,5.99570083618164,289.040008544922,3.37585067749023,13.3348379135132 +InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,6.45333337783813,3.70370364189148,0.0,0.0,673.212768554688,731.050354003906,4.0,140.0,14.9089260101318,4.58575630187988,0.264175325632095,43.7000007629395,656.775146484375,,-0.106471687555313,14.1627397537231,,6.0,-0.132671967148781,16.439302444458,0.17251355946064,7.55681943893433,628.030029296875,4.39920139312744,15.494553565979 +InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,2.72222232818604,1.70414197444916,0.0,0.0,434.492340087891,472.402465820312,0.0,67.0,9.77446937561035,0.0,0.084070049226284,20.2299995422363,151.304702758789,0.0,-0.0306271184235811,9.33209228515625,0.0,0.0,-0.0111814392730594,10.9962759017944,-6.87151405145414e-05,5.56009769439697,369.010009765625,3.46938872337341,4.33209180831909 +InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,5.02422142028809,3.0,0.0,0.0,756.440368652344,832.637878417969,5.0,174.0,13.7199764251709,4.74510288238525,0.166362881660461,15.2700004577637,602.770568847656,1.0,-0.101951651275158,14.8309259414673,,5.0,-0.0570257753133774,14.6923589706421,0.098121128976345,7.86949872970581,744.02001953125,4.92002725601196,10.498556137085 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,4.48148155212402,2.47933888435364,0.0,0.0,475.940338134766,544.065551757812,0.0,119.0,17.592321395874,4.58575630187988,0.196679979562759,88.5100021362305,436.848754882812,,0.0265110768377781,15.8783264160156,,6.0,-0.0533232837915421,24.0925922393799,-0.104437246918678,6.20668458938599,133.070007324219,3.14513397216797,22.7790622711182 +InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,2.72222232818604,1.70414197444916,0.0,0.0,510.823852539062,554.21533203125,1.0,67.0,17.0727424621582,5.85380077362061,0.0458443500101566,26.0200004577637,185.205307006836,,-0.010837989859283,11.1179227828979,,5.0,-0.0240701902657747,16.6781177520752,0.0139094227924943,5.94329452514648,217.020004272461,3.09365582466125,8.06966018676758 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,3.0,4.0,2.0,0.0,81.6017379760742,64.2808227539062,0.0,14.0,4.77446889877319,0.0,0.137713983654976,17.0699996948242,0.0,0.0,-0.0556201115250587,3.33209204673767,0.0,1.0,-0.0122001171112061,1.33209192752838,-0.00103676482103765,2.27005553245544,37.0099983215332,0.977283895015717,0.0 +InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,3.40828394889832,2.28571438789368,0.0,0.0,365.423767089844,399.888641357422,0.0,88.0,12.6833953857422,5.65685415267944,0.112610802054405,54.3699989318848,167.102127075195,,-0.0143555505201221,11.6052093505859,,6.0,-0.0114610809832811,13.3249225616455,7.14058623998426e-05,5.02032470703125,135.039993286133,2.63372921943665,7.8266453742981 +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,5.32544374465942,2.55999994277954,0.0,1.0,1063.77868652344,1245.64038085938,0.0,259.0,18.5489387512207,16.5180625915527,0.272335708141327,26.2999992370605,1278.41625976562,0.0,-0.0794417187571526,19.9962768554688,0.0,11.0,-0.0433403067290783,28.6567363739014,-0.104579694569111,9.29710578918457,689.02001953125,5.68246126174927,23.7670211791992 +InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,2.02500009536743,1.11111116409302,0.0,0.0,716.281799316406,853.23583984375,3.0,82.0,11.7744693756104,2.82842707633972,0.154349341988564,9.22999954223633,359.346008300781,0.0,-0.0509550981223583,12.6641836166382,0.0,0.0,-0.0452691540122032,16.6641845703125,0.0132318278774619,7.81402587890625,790.010009765625,4.72052669525146,7.0 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,1.79999995231628,0.0,0.0,411.37646484375,436.046875,0.0,58.0,16.0727424621582,5.65685415267944,0.0410009883344173,26.0200004577637,91.2741775512695,,-0.0123502882197499,10.1179227828979,,6.0,-0.00201437715440989,11.2358455657959,-0.0010634494246915,5.0206446647644,140.020004272461,2.67698907852173,4.11792278289795 +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%29,14.1066665649414,20.1666660308838,0.0,0.0,1184.41479492188,1223.78674316406,2.0,755359680.0,34.9456062316895,0.00104044668842107,0.323518097400665,135.020004272461,662.45751953125,0.0,-0.224597156047821,34.5579681396484,,0.0,0.0631789118051529,18.3323707580566,-0.000317534140776843,15.0751514434814,2104.07006835938,8.6498966217041,14.664740562439 +InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,5.14285707473755,5.0,0.0,0.0,290.268768310547,275.775817871094,1.0,63.0,8.77446937561035,2.55577230453491,0.094791166484356,20.2299995422363,133.453216552734,0.0,-0.0441078767180443,7.33209180831909,0.0,0.0,-0.00416907155886292,6.66418409347534,0.000961047306191176,5.2232346534729,305.010009765625,2.95090413093567,4.33209180831909 +InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,2.34375,1.5,0.0,0.0,283.827911376953,291.889862060547,1.0,45.0,7.35998821258545,2.14913988113403,0.0781575813889503,12.8900003433228,34.564151763916,0.0,-0.0330635271966457,7.33237028121948,0.0,4.0,-0.0143486289307475,5.16618537902832,0.00725735398009419,4.25661468505859,154.009994506836,2.27048087120056,1.0 +InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,4.16666650772095,3.83999991416931,2.0,0.0,268.202178955078,251.338256835938,0.0,45.0,7.77446889877319,2.38110160827637,0.0842875465750694,20.2299995422363,92.3272857666016,0.0,-0.0277638174593449,6.33209180831909,0.0,2.0,-0.0198554992675781,5.66418409347534,0.00437680585309863,4.30058479309082,214.009994506836,2.22452545166016,3.33209204673767 +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%2Fs1,3.59999990463257,2.21453285217285,0.0,0.0,642.672729492188,708.489624023438,3.0,95.0,11.7744693756104,6.83080291748047,0.0752622708678246,20.2299995422363,469.149505615234,0.0,-0.0240425206720829,11.3320922851562,0.0,0.0,-0.0120851658284664,14.9962759017944,-0.00141777843236923,7.87793493270874,851.010009765625,4.78990936279297,11.3283681869507 +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%29,6.07438039779663,3.49519896507263,0.0,1.0,886.784606933594,994.983459472656,0.0,238.0,17.9089260101318,11.4499855041504,0.190775126218796,52.8199996948242,901.506713867188,,-0.0956459268927574,17.9965553283691,,11.0,0.0347440615296364,23.6572933197021,-0.0913020819425583,8.53779315948486,544.030029296875,4.8824610710144,20.4869499206543 +InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,5.18559551239014,2.75,0.0,1.0,774.247985839844,870.599670410156,0.0,183.0,15.1344566345215,11.1108913421631,0.203898578882217,29.9599990844727,740.564514160156,0.0,-0.0811159685254097,15.6644620895386,,8.0,-0.00405489234253764,19.4945526123047,0.0195363946259022,7.55161428451538,394.019989013672,4.37522268295288,15.494553565979 +InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,3.40828394889832,2.28571438789368,0.0,0.0,410.741973876953,447.344329833984,1.0,80.0,11.9089260101318,5.11154460906982,0.0582411661744118,34.1399993896484,218.361679077148,,-0.000891415576916188,11.2731170654297,,5.0,-0.0195172075182199,12.660737991333,-0.00891489256173372,5.57311105728149,199.029998779297,2.91012239456177,8.66073799133301 +InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.44000005722046,0.639999985694885,0.0,0.0,181.34294128418,181.298812866211,2.0,20.0,5.35998821258545,0.0,0.0641189962625504,12.8900003433228,0.0,0.0,-0.0346897058188915,5.33237028121948,0.0,0.0,0.00263020768761635,0.0,0.0,3.32842707633972,176.009994506836,2.20710682868958,0.0 +InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,3.40828394889832,1.99111115932465,0.0,0.0,527.452514648438,579.319946289062,0.0,80.0,18.4327297210693,7.48569059371948,0.141130000352859,49.810001373291,278.683288574219,,-0.0284731406718493,12.2841081619263,,5.0,-0.00796394236385822,16.7344017028809,-0.0369851142168045,5.89050817489624,135.029998779297,3.06726241111755,11.7620182037354 +InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,2.51999998092651,7.19999980926514,0.0,1.0,285.093475341797,283.114807128906,4.0,45.0,9.54893779754639,0.0,0.262800455093384,26.2999992370605,157.377151489258,0.0,-0.147773697972298,7.99627590179443,0.0,0.0,0.0218530427664518,5.33209180831909,0.00903296656906605,5.8164963722229,305.019989013672,2.61237239837646,6.99627590179443 +InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,3.2925169467926,1.33333337306976,0.0,0.0,810.416870117188,967.120849609375,0.0,144.0,13.7744693756104,13.1604700088501,0.116519190371037,13.1400003433228,757.345520019531,0.0,-0.0506212674081326,15.6641836166382,0.0,10.0,-0.0132126193493605,20.3283672332764,0.00429434049874544,7.02705049514771,373.010009765625,4.31294870376587,13.6641836166382 +InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,4.67999982833862,3.27272725105286,2.0,3.0,953.084106445312,1072.49426269531,4.0,153.0,14.7744693756104,6.53404712677002,0.128190889954567,17.0699996948242,930.196899414062,0.0,-0.0316778309643269,14.3320922851562,0.0,3.0,-0.0346379764378071,19.3320922851562,-0.00588914006948471,9.68426895141602,974.010009765625,5.32191467285156,15.3320922851562 +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,8.90909099578857,5.78566741943359,0.0,0.0,1091.63464355469,1224.14074707031,0.0,389.0,31.7482891082764,11.8764972686768,0.483807504177094,54.5699996948242,1382.84252929688,0.0,-0.506972551345825,35.7372817993164,0.0,18.0,0.454294919967651,44.454418182373,-0.156585097312927,12.4644031524658,1094.05004882812,7.44041633605957,46.4469680786133 +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%29,2.51999998092651,1.79999995231628,0.0,0.0,452.600219726562,480.79052734375,0.0,58.0,23.4255065917969,5.65685415267944,0.0509229935705662,0.0,101.468994140625,,-0.0152897946536541,11.9034748077393,,6.0,-0.00233003846369684,14.8069496154785,-0.00136178592219949,5.57718801498413,88.0199966430664,2.95526051521301,5.90347480773926 +InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,10.0,10.0,0.0,0.0,474.577545166016,450.597717285156,2.0,150.0,11.7744693756104,0.0,0.0834003686904907,20.2299995422363,308.383331298828,0.0,-0.0336307436227798,10.3320922851562,0.0,0.0,-0.00744553282856941,8.33209228515625,-0.000603174732532352,7.8111743927002,914.010009765625,5.02333450317383,7.33209180831909 +InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,4.13265323638916,1.9753086566925,0.0,0.0,530.377807617188,581.922058105469,1.0,97.0,12.5489377975464,4.58575630187988,0.300519555807114,18.4599990844727,385.235687255859,,-0.169532507658005,12.3283681869507,,5.0,0.0200326517224312,16.9925518035889,-0.0629015788435936,7.04854726791382,419.019989013672,3.46876192092896,11.4386529922485 +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%2C1-2H3,9.0,5.44444465637207,1.0,0.0,841.335021972656,905.096130371094,2.0,303.0,19.3234062194824,8.7603759765625,0.436508595943451,35.5299987792969,856.695251464844,,-0.213224649429321,18.6604595184326,,5.0,-0.0571882985532284,24.0991134643555,0.15274803340435,10.5696802139282,1097.03002929688,6.0746898651123,20.6567363739014 +InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.63265311717987,5.33333349227905,0.0,0.0,309.586181640625,307.542694091797,2.0,24.0,29.9127292633057,0.0,0.239392504096031,20.2299995422363,0.0,0.0,-0.0809684842824936,11.1873044967651,3.0,0.0,-0.111551217734814,11.7959566116333,0.0728234425187111,5.05600070953369,34.0400009155273,2.37062120437622,0.0 +InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,12.0,,0.0,0.0,32.0300483703613,22.0020027160645,0.0,-294967296.0,7.74374914169312,0.0,0.00289858062751591,38.3800010681152,0.0,0.0,-0.00120552268344909,2.71997618675232,0.0,0.0,-0.000243767673964612,0.0,0.0,1.02456390857697,4.03999996185303,0.258198887109756,0.0 +InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,4.67999982833862,2.75,0.0,0.0,569.2880859375,654.679321289062,1.0,134.0,18.592321395874,5.11154460906982,0.183328747749329,88.5100021362305,567.191162109375,,0.00673824455589056,16.8783264160156,,5.0,-0.0202541593462229,25.8712196350098,-0.0452435165643692,7.12933444976807,218.070007324219,3.55581760406494,22.5624942779541 +InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,3.11111116409302,1.79999995231628,0.0,1.0,348.385192871094,365.611114501953,0.0,60.0,9.13445663452148,3.04182171821594,0.0232657622545958,32.5900001525879,92.2054672241211,0.0,0.0058974833227694,8.719651222229,0.0,1.0,-0.0105061186477542,7.99655437469482,-0.00612894864752889,4.92996120452881,305.019989013672,3.13071346282959,3.83036923408508 +InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,8.0,8.0,0.0,0.0,381.587432861328,354.840148925781,2.0,96.0,9.35998821258545,0.0,0.0296331718564034,26.0200004577637,210.947860717773,0.0,-0.0120891109108925,8.16618537902832,0.0,0.0,-0.00252518872730434,6.16618537902832,-0.000196016044355929,6.52709770202637,657.010009765625,4.11535501480103,5.16618537902832 +InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.34375,1.5,0.0,0.0,310.962677001953,320.438293457031,1.0,45.0,7.0,3.04182171821594,0.00145821506157517,0.0,36.9196434020996,,-0.000488055811729282,7.0,,5.0,-0.000225165713345632,5.0,-1.5397899915115e-05,4.38675117492676,183.0,2.41068363189697,1.0 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,3.26530623435974,0.0,1.0,494.740112304688,532.821838378906,1.0,103.0,12.9089260101318,5.77497339248657,0.187865033745766,52.8199996948242,362.819366455078,,-0.0881277248263359,11.9965543746948,,6.0,0.00757989939302206,12.3286466598511,-0.037441223859787,6.15104198455811,290.029998779297,3.21579432487488,10.7159271240234 +InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,2.25,4.0,0.0,0.0,242.588073730469,218.266159057617,2.0,19.0,28.1382598876953,1.0,0.152642473578453,0.0,0.0,0.0,-0.0496864542365074,9.85521221160889,3.0,0.0,-0.0685682073235512,17.4255065917969,0.0419334247708321,4.68613719940186,29.0300006866455,2.51933932304382,0.0 +InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,4.76033067703247,3.11111116409302,0.0,0.0,493.571624755859,513.463195800781,3.0,107.0,10.3599882125854,4.19535875320435,0.0671046748757362,12.0299997329712,283.881530761719,,-0.0422465465962887,10.3323707580566,,5.0,0.00629425328224897,9.33237075805664,0.00306864851154387,6.30096483230591,439.010009765625,3.67845058441162,6.33237028121948 +InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,10.0,10.0,0.0,0.0,447.205413818359,419.517944335938,4.0,150.0,11.7744693756104,0.0,0.167645782232285,9.22999954223633,285.322479248047,0.0,-0.0912995710968971,10.6641836166382,0.0,0.0,-0.00174603227060288,8.66418361663818,0.0073190163820982,8.06510257720947,914.010009765625,4.99156379699707,7.66418409347534 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,4.0,4.0,0.0,0.0,114.092819213867,95.6312637329102,2.0,24.0,5.77446889877319,0.0,0.127094745635986,20.2299995422363,16.9166107177734,0.0,-0.0700253546237946,4.33209180831909,0.0,0.0,-0.0161777287721634,2.33209204673767,0.0411044731736183,3.15432047843933,80.0100021362305,1.41978120803833,1.33209192752838 +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%29,5.36507940292358,2.76543211936951,0.0,1.0,846.215026855469,968.264526367188,0.0,194.0,16.9089260101318,11.1401453018188,0.27905410528183,41.8199996948242,913.325561523438,0.0,-0.258491635322571,17.3286457061768,,8.0,0.199997544288635,23.1587371826172,-0.0879223123192787,8.3441276550293,519.030029296875,4.62404251098633,18.9928302764893 +InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,9.09090900421143,11.1111106872559,0.0,1.0,529.013122558594,509.270263671875,2.0,169.0,12.7744693756104,2.12520051002502,0.121041655540466,17.0699996948242,364.2529296875,0.0,-0.0234891343861818,11.3320922851562,0.0,1.0,-0.0351925380527973,9.33209228515625,-0.00172985868994147,8.56510257720947,957.010009765625,5.26478433609009,8.33209228515625 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,1.5,0.0,0.0,338.915740966797,351.276214599609,0.0,45.0,14.7127532958984,3.04182171821594,0.0253398139029741,0.0,38.188850402832,,-0.00822960771620274,8.95173740386963,,6.0,-0.0041178073734045,8.90347480773926,-0.000310150673612952,4.5206446647644,102.01000213623,2.4776303768158,2.95173740386963 +InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,2.25,4.0,0.0,0.0,122.242790222168,107.536979675293,1.0,19.0,5.77446889877319,1.0,0.095205806195736,20.2299995422363,0.0,0.0,-0.0434895046055317,4.33209180831909,0.0,0.0,-0.0059764520265162,2.33209204673767,0.00186305318493396,3.10191416740417,80.0100021362305,1.41289937496185,0.0 +InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,2.51999998092651,1.79999995231628,0.0,0.0,378.673126220703,402.122009277344,0.0,58.0,16.4872226715088,5.65685415267944,0.0807017013430595,20.2299995422363,80.1121444702148,,-0.0240483935922384,10.2838296890259,,6.0,-0.00453288946300745,11.5676584243774,-0.00238370569422841,4.89050817489624,113.019996643066,2.61192059516907,4.28382921218872 +InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,5.77777767181396,2.99432897567749,0.0,1.0,799.453247070312,881.54345703125,1.0,150.0,59.5814971923828,8.44337368011475,0.473629713058472,35.5299987792969,886.313903808594,,-0.19696044921875,21.3131351470947,,6.0,-0.0542182065546513,35.8392944335938,-0.0359604172408581,9.62786388397217,443.040008544922,5.15918636322021,31.0723724365234 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,4.48148155212402,2.72108840942383,0.0,0.0,470.634307861328,521.519958496094,0.0,123.0,17.592321395874,5.85380077362061,0.184647783637047,88.5100021362305,247.103988647461,,0.0116413980722427,15.8783264160156,,6.0,-0.0213262028992176,22.5391273498535,-0.0469178855419159,5.72950744628906,133.070007324219,3.02432322502136,19.2301235198975 +InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,2.93877553939819,1.55017304420471,0.0,0.0,703.504028320312,785.960632324219,0.0,76.0,33.4982490539551,4.29827976226807,0.107515439391136,26.0200004577637,324.748901367188,0.0,-0.0102050108835101,16.0213966369629,,6.0,-0.0552142076194286,43.9105758666992,-0.00278427987359464,7.1337308883667,106.040000915527,3.6501989364624,22.1764240264893 +InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,2.72222232818604,1.4693877696991,2.0,2.0,449.521942138672,493.300231933594,1.0,58.0,10.1344566345215,2.94168281555176,0.264785915613174,22.0,209.272094726562,0.0,-0.10978601872921,9.83064746856689,0.0,3.0,-0.0798972621560097,10.0517435073853,0.099812276661396,5.97716236114502,289.019989013672,3.51816773414612,6.99627590179443 +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%2C1-3H3,7.55555534362793,5.26748991012573,0.0,0.0,1098.20812988281,1206.18225097656,4.0,274.0,39.0037956237793,5.46568870544434,0.48147913813591,105.870002746582,1276.9013671875,,-0.354701012372971,38.0829467773438,,6.0,0.282626092433929,41.9852027893066,-0.184891670942307,12.7901029586792,919.070007324219,8.95805168151855,38.1596183776855 +InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,2.72222232818604,1.70414197444916,0.0,1.0,452.586364746094,490.183990478516,2.0,67.0,10.4399518966675,0.0,0.134244427084923,59.939998626709,162.253005981445,0.0,-0.0848964154720306,10.1909141540527,0.0,0.0,-0.00606157071888447,11.5509023666382,0.0382755063474178,5.654700756073,369.040008544922,3.06538414955139,4.4985556602478 +InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,2.51999998092651,1.79999995231628,0.0,1.0,484.582885742188,512.491394042969,1.0,58.0,51.9780654907227,4.24264049530029,0.114943027496338,35.8800010681152,105.12735748291,0.0,-0.0504700802266598,14.1512308120728,0.0,0.0,-0.00440049171447754,19.9094829559326,0.0117171900346875,6.16263151168823,233.029998779297,3.65749669075012,7.81886053085327 +InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,9.0,9.14285755157471,0.0,0.0,416.454711914062,392.544250488281,2.0,122.0,10.7744693756104,0.0,0.0834003686904907,20.2299995422363,251.611511230469,0.0,-0.0336307436227798,9.33209228515625,0.0,0.0,-0.00744553282856941,7.33209180831909,-0.000603174732532352,7.1040678024292,751.010009765625,4.52333450317383,6.33209180831909 +InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,3.92000007629395,4.5,0.0,1.0,389.071472167969,388.790344238281,3.0,63.0,10.1344566345215,1.41421353816986,0.217788726091385,20.3099994659424,223.703430175781,1.0,-0.0859978199005127,8.83064746856689,0.0,1.0,-0.0219308920204639,8.99655437469482,-0.0502094328403473,6.6399188041687,457.019989013672,3.18905282020569,6.719651222229 +InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,4.79289960861206,2.5,0.0,0.0,638.489807128906,685.042663574219,4.0,101.0,11.3599882125854,4.02643537521362,0.0899687558412552,3.24000000953674,499.360107421875,1.0,-0.0506680272519588,11.498556137085,0.0,0.0,-0.00511300191283226,13.3323707580566,0.00875420309603214,7.97431135177612,914.010009765625,5.12136459350586,10.1661853790283 +InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,2.31952667236328,0.996539771556854,0.0,0.0,446.05419921875,506.601531982422,1.0,70.0,9.77446937561035,6.6689920425415,0.145050957798958,9.22999954223633,172.57861328125,,-0.0684775412082672,10.6641836166382,,5.0,-0.00928083527833223,9.66418361663818,0.00477154599502683,5.13186311721802,252.009994506836,3.17370295524597,4.33209180831909 +InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,4.16666650772095,6.0,0.0,1.0,192.582672119141,174.898086547852,3.0,47.0,8.54893779754639,0.81649661064148,0.270854920148849,26.2999992370605,76.2125625610352,0.0,-0.165354937314987,6.99627590179443,0.0,0.0,0.0505950078368187,4.66418409347534,-0.0157460998743773,4.73071002960205,214.020004272461,2.40403032302856,3.33209204673767 +InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,7.0,7.19999980926514,0.0,0.0,577.820068359375,536.88134765625,4.0,74.0,20.2555065155029,0.0,0.0232434086501598,50.5999984741211,264.881225585938,0.0,-0.0027900175191462,16.4673233032227,0.0,0.0,-0.013208587653935,11.6791410446167,0.00250104675069451,6.94842290878296,385.019989013672,5.03687238693237,7.33957052230835 +InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,1.75,0.0,0.0,646.325500488281,719.2841796875,0.0,76.0,33.9127311706543,5.11154460906982,0.150273352861404,20.2299995422363,346.188537597656,,-0.0175785459578037,16.1873035430908,,6.0,-0.0557856149971485,31.2385787963867,-0.0263081453740597,7.00359439849854,79.0400009155273,3.57914757728577,36.3255653381348 +InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,7.11111116409302,5.53086423873901,0.0,0.0,483.272918701172,473.592437744141,6.0,81.0,10.3599882125854,0.0,0.0909432992339134,3.24000000953674,386.511627197266,1.0,-0.0555074475705624,9.49855613708496,0.0,0.0,0.00213920301757753,9.49855613708496,0.00629388960078359,7.68985414505005,810.010009765625,4.57000350952148,9.0 +InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,3.53875231742859,1.45454549789429,0.0,2.0,858.004821777344,1029.61267089844,1.0,137.0,16.9888896942139,1.51967132091522,0.551406621932983,96.9800033569336,971.630737304688,3.0,-0.443573385477066,17.4922218322754,0.0,0.0,0.351125091314316,30.0937538146973,-0.271142333745956,8.51994514465332,659.059997558594,4.51757192611694,23.7882423400879 +InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,2.22222232818604,,0.0,0.0,198.248840332031,177.553100585938,0.0,-589934592.0,14.0727415084839,0.0,0.116607010364532,0.0,0.0,0.0,-0.0932856053113937,4.66474103927612,0.0,0.0,0.0349821038544178,0.0,0.0,5.707106590271,226.020004272461,2.82842707633972,0.0 +InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,4.0,3.11111116409302,0.0,0.0,513.306396484375,541.115295410156,1.0,92.0,10.3599882125854,3.96540641784668,0.0972814038395882,3.24000000953674,329.042205810547,,-0.0751176849007607,10.498556137085,,5.0,0.0271169319748878,9.33237075805664,0.000362943188520148,6.54107189178467,439.010009765625,3.47489190101624,7.33237028121948 +InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,2.08264470100403,1.25,0.0,0.0,357.204193115234,387.064788818359,4.0,51.0,9.13445663452148,0.0,0.220897287130356,26.0300006866455,63.4937210083008,0.0,-0.134950071573257,8.99655437469482,0.0,0.0,0.0118523733690381,7.49827718734741,0.00971398036926985,5.64029932022095,385.019989013672,3.11413884162903,2.0 +InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,5.77777767181396,3.59183669090271,0.0,0.0,759.986145019531,831.358703613281,0.0,212.0,14.7199764251709,8.9230842590332,0.160034164786339,25.7800006866455,584.435852050781,0.0,-0.0904961451888084,15.664740562439,0.0,4.0,-0.00247432687319815,15.3323707580566,0.0302389040589333,7.92744302749634,547.02001953125,4.72793626785278,10.3323707580566 +InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,5.81717443466187,2.42346930503845,0.0,0.0,1842.15393066406,2262.54956054688,0.0,424.0,22.0,33.9523429870605,0.0,0.0,2865.00317382812,0.0,0.0,26.0,0.0,14.0,0.0,41.0,0.0,12.0829038619995,1138.0,7.63076829910278,34.0 +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%2Fs1,5.81717443466187,2.60631012916565,5.0,2.0,1862.19128417969,2283.81396484375,4.0,354.0,23.5489387512207,16.7050762176514,0.195466756820679,37.2999992370605,3210.61547851562,0.0,-0.114227257668972,24.6641845703125,0.0,8.0,0.0304748676717281,46.9925537109375,-0.0204918440431356,14.2777471542358,1654.02001953125,8.65539932250977,41.9925537109375 +InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,2.34375,1.5,0.0,0.0,310.783996582031,320.300476074219,4.0,45.0,7.71997594833374,0.0,0.165817841887474,15.2700004577637,35.7094421386719,1.0,-0.0994803160429,7.83092641830444,0.0,0.0,-0.0603664331138134,5.35998821258545,0.0962349399924278,4.7756404876709,319.019989013672,2.78677582740784,1.16618525981903 +InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,3.0,4.0,1.0,0.0,90.9452667236328,71.9040832519531,1.0,14.0,4.77446889877319,0.0,0.0901474505662918,20.2299995422363,0.0,0.0,-0.0430506281554699,3.33209204673767,0.0,1.0,-0.00249569374136627,1.33209192752838,0.000472597486805171,2.43877744674683,69.0100021362305,1.13272440433502,0.0 +InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,3.11111116409302,1.79999995231628,0.0,0.0,299.38720703125,314.470458984375,0.0,60.0,8.7199764251709,3.04182171821594,0.1856579631567,36.6800003051758,82.160530090332,0.0,-0.0695958957076073,8.49855613708496,0.0,4.0,-0.0700141191482544,7.69235849380493,0.0748677253723145,4.20382833480835,88.0199966430664,2.24408769607544,3.33237051963806 +InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,3.11111116409302,1.79999995231628,1.0,0.0,330.808288574219,348.501861572266,0.0,60.0,8.77446937561035,3.96540641784668,0.137378633022308,17.0699996948242,87.0330123901367,,-0.0562431924045086,8.33209228515625,,5.0,-0.0104927495121956,7.66418409347534,-0.00188819470349699,4.37234973907471,140.009994506836,2.43506097793579,3.66418385505676 +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%29,4.67999982833862,2.34319519996643,0.0,1.0,965.32421875,1099.42736816406,3.0,142.0,59.5270042419434,1.76976454257965,0.38096958398819,52.5699996948242,1074.53637695312,1.0,-0.254723221063614,21.1477851867676,0.0,0.0,0.146929457783699,52.6884498596191,-0.106204174458981,10.2831439971924,779.049987792969,5.80563545227051,34.456485748291 +InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,3.06122446060181,6.0,0.0,1.0,255.653747558594,242.599151611328,3.0,38.0,7.77446889877319,2.0,0.121032923460007,17.0699996948242,106.046325683594,0.0,-0.0235174670815468,6.33209180831909,0.0,1.0,-0.035226259380579,4.33209180831909,-0.00155618379358202,5.19270515441895,282.010009765625,2.62062644958496,4.66418409347534 +InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,3.23966932296753,2.0,0.0,0.0,420.442443847656,444.663421630859,0.0,69.0,9.7199764251709,2.14913988113403,0.153064250946045,16.1299991607666,202.169357299805,1.0,-0.118061363697052,9.8309259414673,0.0,3.0,0.080870471894741,9.8309259414673,-0.0583683587610722,5.70382833480835,289.019989013672,2.88851475715637,5.16618537902832 +InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,5.55765581130981,3.02972650527954,0.0,1.0,1021.55822753906,1163.11999511719,0.0,232.0,24.8472099304199,14.7861557006836,0.166648954153061,43.0900001525879,1092.20971679688,0.0,-0.048370897769928,19.4500141143799,,11.0,-0.0148881059139967,28.7303981781006,-0.029113482683897,9.23829460144043,489.029998779297,5.20846366882324,22.1659412384033 +InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,3.23966932296753,2.0,0.0,1.0,408.408355712891,435.373321533203,1.0,69.0,9.77446937561035,4.74510288238525,0.123175352811813,17.0699996948242,181.392028808594,,-0.0308603160083294,9.33209228515625,,6.0,-0.0294300224632025,9.66418361663818,-0.00125173502601683,5.29499959945679,217.009994506836,2.86480784416199,5.66418409347534 +InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,8.0,8.0,0.0,0.0,510.113861083984,476.981567382812,4.0,96.0,15.1277532577515,0.0,0.0265686046332121,25.2999992370605,276.741485595703,0.0,-0.0147832706570625,11.3395700454712,0.0,0.0,0.000150809966726229,9.33957004547119,0.00109141739085317,7.46738576889038,604.010009765625,5.14626455307007,8.33957004547119 +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%2Fs1,1.83673465251923,0.665972948074341,0.0,0.0,778.283996582031,963.324462890625,3.0,73.0,11.7744693756104,3.96540641784668,0.0751043036580086,20.2299995422363,123.357772827148,0.0,-0.0243192762136459,12.3320922851562,0.0,0.0,-0.0110853081569076,20.3283672332764,-0.00206686905585229,7.7232346534729,790.010009765625,4.66384744644165,3.99627590179443 +InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,4.16666650772095,3.83999991416931,1.0,0.0,251.056671142578,236.508590698242,2.0,45.0,7.77446889877319,2.38110160827637,0.130912274122238,17.0699996948242,81.7848892211914,0.0,-0.045258566737175,6.33209180831909,0.0,0.0,-0.0154181504622102,5.66418409347534,-0.00464252661913633,4.97716236114502,282.010009765625,2.76174092292786,3.33209204673767 +InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,8.0,8.0,0.0,0.0,334.455200195312,307.666778564453,4.0,96.0,9.77446937561035,0.0,0.167645782232285,9.22999954223633,184.786926269531,0.0,-0.0912995636463165,8.66418361663818,0.0,0.0,-0.00174596952274442,6.66418409347534,0.00731924269348383,6.65088891983032,604.010009765625,3.99156379699707,5.66418409347534 +InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,4.13265323638916,2.21453285217285,0.0,1.0,519.834899902344,571.609252929688,0.0,89.0,12.9089260101318,5.55315780639648,0.252073884010315,53.310001373291,406.627838134766,,-0.132884666323662,12.1624612808228,,5.0,0.0142612354829907,15.9928302764893,-0.0860000774264336,6.16486310958862,290.029998779297,3.16332960128784,13.6565818786621 +InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,5.671875,3.32409977912903,0.0,0.0,735.133911132812,802.529052734375,5.0,140.0,14.1344566345215,6.63657808303833,0.172242477536201,23.4699993133545,718.9970703125,,-0.0761149302124977,13.8306474685669,,5.0,-0.0692334845662117,16.885835647583,0.0893884524703026,8.3251485824585,744.02001953125,4.70076417922974,14.9965543746948 +InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,1.0,,0.0,0.0,270.68994140625,258.240936279297,2.0,12.0,28.1382598876953,0.0,0.121291056275368,0.0,0.0,0.0,-0.0756512582302094,9.85521221160889,3.0,0.0,0.0150057300925255,0.0,0.0,4.90168046951294,29.0300006866455,2.20084023475647,0.0 +InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,5.18559551239014,3.27272725105286,0.0,0.0,716.460205078125,793.655700683594,0.0,206.0,15.5489377975464,10.1704950332642,0.172237411141396,29.4599990844727,588.1796875,0.0,-0.0663317292928696,15.9962759017944,,12.0,-0.0176437012851238,17.9925518035889,-0.00477019511163235,7.55161428451538,443.019989013672,4.36390590667725,11.9962759017944 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.34375,1.5,0.0,1.0,282.326141357422,292.196197509766,0.0,45.0,7.77446889877319,3.04182171821594,0.119860500097275,17.0699996948242,27.6939754486084,0.0,-0.0240863692015409,7.33209180831909,0.0,1.0,-0.0319590643048286,5.66418409347534,-0.00359773938544095,4.44378232955933,247.009994506836,2.91123104095459,1.33209192752838 +InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,6.0,6.0,0.0,0.0,341.545989990234,305.217071533203,2.0,54.0,50.2580909729004,0.0,0.0292395427823067,0.0,137.563430786133,0.0,-0.011964843608439,11.6526756286621,0.0,0.0,-0.0024591232649982,9.6526756286621,-0.000189749858691357,6.49949502944946,319.010009765625,4.09583711624146,8.65267562866211 +InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,3.9375,7.19999980926514,0.0,1.0,313.605926513672,300.544494628906,3.0,56.0,8.77446937561035,2.82842707633972,0.121041633188725,17.0699996948242,143.55419921875,0.0,-0.0234892535954714,7.33209180831909,0.0,1.0,-0.0351933613419533,5.33209180831909,-0.00173097860533744,5.8998122215271,385.010009765625,3.12062644958496,4.33209180831909 +InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,6.69421482086182,6.40000009536743,0.0,1.0,496.725036621094,492.121978759766,6.0,111.0,12.1344566345215,1.83548891544342,0.212510138750076,20.3099994659424,348.683898925781,1.0,-0.0764127895236015,10.8306474685669,0.0,1.0,-0.0299161802977324,10.4982776641846,-0.00386526179499924,7.89099597930908,731.02001953125,4.42057418823242,8.49827766418457 +InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,8.18685150146484,6.22222232818604,0.0,0.0,820.332092285156,855.466979980469,1.0,273.0,15.3599882125854,7.18781900405884,0.0165861845016479,26.0200004577637,624.612548828125,,-0.00550848431885242,15.1661853790283,,5.0,-0.00387956574559212,15.3323707580566,-0.00030823505949229,9.83649921417236,1234.01000976562,6.17070245742798,11.1661853790283 +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.%2Fs1,13.0046300888062,5.05245685577393,2.0,4.0,5343.99609375,7010.6708984375,6.0,-1143986304.0,68.7634582519531,0.0,1.19096875190735,148.539993286133,12476.966796875,4.0,-0.702683985233307,80.2123718261719,0.0,2.0,0.162173941731453,133.972991943359,-0.262272655963898,31.0321674346924,9574.1298828125,20.9841041564941,134.684097290039 +InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,5.77777767181396,2.75,1.0,0.0,663.767517089844,747.106079101562,0.0,152.0,17.0978755950928,7.30836629867554,0.600448369979858,44.7599983215332,723.641357421875,,-0.300472497940063,16.3246440887451,,5.0,-0.0339058563113213,24.7632961273193,0.000696917471941561,8.36504364013672,494.040008544922,4.01619529724121,22.2056732177734 +InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,10.0,10.0,0.0,0.0,444.345703125,421.234558105469,2.0,150.0,11.7744693756104,0.0,0.125168293714523,20.2299995422363,289.339080810547,0.0,-0.0677591934800148,10.3320922851562,0.0,0.0,-0.0168351531028748,8.33209228515625,0.0368786603212357,7.3969612121582,674.010009765625,4.48044109344482,7.33209180831909 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,7.34999990463257,4.07679986953735,0.0,2.0,771.171447753906,855.117126464844,4.0,210.0,19.0978755950928,9.16719913482666,0.545748293399811,52.5999984741211,968.364685058594,0.0,-0.363224506378174,17.9925518035889,,4.0,0.191436752676964,25.3209190368652,-0.029384208843112,9.35660743713379,660.039978027344,5.13541078567505,26.6492881774902 +InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.51999998092651,1.48760330677032,0.0,0.0,324.683258056641,344.905120849609,1.0,54.0,9.50204372406006,4.29827976226807,0.0626605227589607,0.0,63.8341026306152,,-0.022828945890069,8.58178520202637,,5.0,-0.00256338645704091,9.7453556060791,-0.00605414807796478,4.68736553192139,169.009994506836,2.51633238792419,2.58178520202637 +InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,2.72222232818604,1.70414197444916,0.0,0.0,547.055541992188,596.059692382812,0.0,67.0,24.7854957580566,5.85380077362061,0.0720637887716293,26.0200004577637,192.442184448242,,-0.0133148869499564,13.0696601867676,,6.0,-0.0218607503920794,25.8520736694336,-0.00464119203388691,6.07718801498413,124.029998779297,3.1606023311615,10.5119323730469 +InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,2.72108840942383,0.0,1.0,647.56201171875,730.425964355469,1.0,123.0,23.3961486816406,7.06555128097534,0.214866414666176,51.2099990844727,567.970031738281,,-0.0242531280964613,16.5569458007812,,6.0,-0.050526425242424,26.6706695556641,-0.0147460093721747,7.53790283203125,205.050003051758,3.84785985946655,24.1406307220459 +InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,4.48148155212402,2.72108840942383,0.0,0.0,508.920440673828,577.986755371094,0.0,123.0,17.1778411865234,5.85380077362061,0.13884799182415,94.3000030517578,432.350494384766,0.0,0.0146657396107912,15.7124195098877,,6.0,-0.0127670802175999,22.0138359069824,-0.0305482391268015,6.33682155609131,168.070007324219,3.20421934127808,18.6222114562988 +InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.63265311717987,5.33333349227905,0.0,0.0,63.1689567565918,59.6335906982422,2.0,24.0,11.2806015014648,0.0,0.392981857061386,20.2299995422363,0.0,0.0,-0.152863025665283,7.07744741439819,0.0,0.0,-0.149634882807732,6.32124996185303,0.106006979942322,2.7882137298584,34.0400009155273,1.23672783374786,0.0 +InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,4.83950614929199,5.87755107879639,1.0,1.0,286.128723144531,276.873443603516,2.0,74.0,11.3234071731567,2.37841415405273,0.364665746688843,46.5299987792969,158.081512451172,0.0,-0.197417542338371,9.32836818695068,0.0,1.0,-0.0012507796054706,9.10283660888672,0.0691153258085251,5.3326244354248,252.029998779297,2.63764429092407,5.66418409347534 +InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,9.0,9.14285755157471,0.0,0.0,439.604064941406,412.755950927734,2.0,122.0,10.3599882125854,0.0,0.0296331718564034,26.0200004577637,267.09033203125,0.0,-0.0120891109108925,9.16618537902832,0.0,0.0,-0.00252518872730434,7.16618537902832,-0.000196016044355929,7.23420429229736,810.010009765625,4.61535501480103,6.16618537902832 +InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,4.02216053009033,1.77514791488647,1.0,0.0,394.074005126953,460.730743408203,0.0,117.0,21.284688949585,2.62074136734009,0.530645072460175,17.0699996948242,359.067779541016,0.0,-0.0486977845430374,16.2410182952881,,5.0,-0.115525901317596,36.6537818908691,-0.193730890750885,5.87542104721069,40.060001373291,2.96928858757019,28.9590225219727 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,6.0,6.0,1.0,0.0,233.709915161133,211.933090209961,1.0,54.0,7.77446889877319,0.0,0.132066652178764,17.0699996948242,86.8716125488281,0.0,-0.0442661456763744,6.33209180831909,0.0,0.0,-0.0192883871495724,4.33209180831909,-0.00233784900046885,4.81402587890625,282.010009765625,2.85105729103088,3.33209204673767 +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%29,4.7039999961853,2.83111119270325,0.0,1.0,902.191467285156,1052.16345214844,2.0,208.0,18.6833953857422,6.85405731201172,0.422109037637711,51.0499992370605,1047.15185546875,0.0,-0.309886932373047,18.9928302764893,,5.0,0.124199606478214,25.2652988433838,0.0409429334104061,9.65008163452148,784.039978027344,5.16204738616943,21.6570148468018 +InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.20000004768372,3.0,0.0,1.0,184.655426025391,168.299468994141,2.0,29.0,7.13445711135864,1.0,0.0238622296601534,32.5900001525879,19.2929401397705,0.0,0.00603731954470277,5.719651222229,0.0,1.0,-0.0113967172801495,4.8303689956665,-0.00616778479889035,4.10153388977051,166.020004272461,1.98426699638367,1.33209192752838 +InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,4.0,2.28571438789368,0.0,0.0,425.904693603516,455.539001464844,0.0,100.0,11.5489377975464,5.65685415267944,0.300861477851868,18.4599990844727,221.301391601562,,-0.169206961989403,11.3283681869507,,6.0,0.0110401967540383,12.3283681869507,-0.00510398484766483,6.1258978843689,310.019989013672,3.04611206054688,6.66418409347534 +InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,0.0,1.0,0.0,39.1578178405762,26.5063018798828,1.0,6.0,3.77446913719177,0.0,0.133489936590195,17.0699996948242,0.0,0.0,-0.0432371459901333,2.33209204673767,0.0,0.0,-0.0235078223049641,0.0,0.0,1.98559856414795,30.0100002288818,0.813052535057068,0.0 +InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,2.55999994277954,1.12000000476837,0.0,0.0,594.426696777344,684.901794433594,2.0,83.0,10.3599882125854,7.38313722610474,0.0510554276406765,12.8900003433228,304.895080566406,0.0,-0.0239434111863375,11.3323707580566,,5.0,-0.00264249811880291,12.498556137085,0.000813149963505566,6.09385824203491,394.010009765625,3.70517730712891,6.16618537902832 +InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,4.0,4.0,0.0,0.0,121.218475341797,101.745040893555,2.0,24.0,6.13445711135864,0.0,0.215468630194664,35.25,18.3813076019287,0.0,-0.112928450107574,4.8303689956665,0.0,0.0,-0.0419638343155384,2.55346608161926,0.0695609524846077,3.3998122215271,149.020004272461,1.60517168045044,1.16618525981903 +InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,4.76033067703247,4.48000001907349,0.0,1.0,370.547027587891,377.6416015625,3.0,72.0,12.6289024353027,1.41421353816986,0.157751485705376,76.75,266.973541259766,,-0.112928420305252,10.744101524353,,0.0,0.091986671090126,12.5744714736938,-0.0836131647229195,6.03434610366821,310.049987792969,2.95896434783936,11.4906749725342 +InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,1.85185182094574,1.1851851940155,0.0,0.0,268.96923828125,282.950836181641,2.0,42.0,7.77446889877319,2.82842707633972,0.159664884209633,13.1400003433228,28.812068939209,0.0,-0.0666401013731956,7.66418409347534,0.0,0.0,-0.0237717218697071,4.0,0.00953202974051237,4.56294870376587,183.009994506836,2.31893181800842,1.0 +InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.75,1.07015454769135,0.0,0.0,835.916625976562,1007.58856201172,0.0,114.0,12.0,14.9869928359985,0.00296517228707671,0.0,738.217590332031,0.0,0.000119040858407971,14.0,0.0,6.0,-0.00150048302020878,18.0,-0.000113204187073279,6.87831497192383,444.0,4.44514083862305,12.0 +InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,1.63265311717987,5.33333349227905,0.0,0.0,248.885238647461,239.039886474609,4.0,24.0,6.35998821258545,0.0,0.0295112244784832,26.0200004577637,0.0,0.0,-0.0123355714604259,5.16618537902832,0.0,0.0,-0.0018344153650105,3.4985556602478,-0.000585625995881855,4.78445720672607,294.010009765625,2.26180171966553,0.0 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,1.70414197444916,0.0,0.0,439.542633056641,475.014129638672,2.0,67.0,9.77446937561035,5.85380077362061,0.0558958910405636,20.2299995422363,163.102615356445,,-0.0208174660801888,9.33209228515625,,4.0,-0.00371043826453388,10.9962759017944,-0.00659563671797514,5.67926454544067,289.010009765625,2.96164059638977,4.33209180831909 +InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.25,4.0,0.0,0.0,218.053359985352,194.4990234375,2.0,19.0,20.4255065917969,1.0,0.0941488593816757,0.0,0.0,0.0,-0.0215894691646099,7.90347480773926,2.0,0.0,-0.0465281717479229,11.6644906997681,0.0210432112216949,4.55224370956421,80.0199966430664,2.44203591346741,0.0 +InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,2.34375,1.5,0.0,0.0,286.418701171875,295.133697509766,1.0,45.0,7.35998821258545,2.82842707633972,0.0800170823931694,12.8900003433228,33.2477645874023,0.0,-0.0457325652241707,7.33237028121948,0.0,2.0,-0.000653120339848101,5.16618537902832,0.0139208091422915,4.25661468505859,154.009994506836,2.26041460037231,1.16618525981903 +InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,5.0,5.33333349227905,0.0,0.0,136.854614257812,121.180557250977,2.0,38.0,7.54893827438354,0.0,0.222211331129074,40.4599990844727,37.582691192627,0.0,-0.129923298954964,5.66418409347534,0.0,0.0,-0.0055545661598444,3.66418385505676,0.0879452005028725,3.30864071846008,91.0199966430664,1.58956229686737,2.66418385505676 +InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,3.20000004768372,5.33333349227905,0.0,1.0,184.660980224609,166.039077758789,2.0,31.0,6.77446889877319,1.41421353816986,0.121041670441628,17.0699996948242,45.535831451416,0.0,-0.0234890133142471,5.33209180831909,0.0,1.0,-0.0351916886866093,3.33209204673767,-0.00172868056688458,4.32246208190918,195.009994506836,2.26478433609009,2.33209204673767 +InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,4.13265323638916,2.5,1.0,0.0,559.388549804688,608.65576171875,0.0,113.0,12.1344566345215,6.59753942489624,0.218906715512276,20.3099994659424,355.121734619141,,-0.111241914331913,11.8306474685669,,5.0,0.00141615828033537,13.9965543746948,0.00654703052714467,6.74221324920654,374.019989013672,3.46377849578857,8.8303689956665 +InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.55999994277954,3.11111116409302,0.0,0.0,131.132263183594,142.889984130859,2.0,57.0,19.7867336273193,0.0,0.700770199298859,20.2299995422363,74.4488525390625,0.0,-0.209085613489151,12.8228025436401,0.0,0.0,-0.163278713822365,22.1332111358643,-0.229183882474899,4.29235076904297,31.0699996948242,1.96944260597229,22.5183963775635 +InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,4.296875,2.49307489395142,0.0,0.0,1287.28576660156,1416.76000976562,2.0,98.0,185.032363891602,6.87156677246094,0.128229409456253,0.0,1282.66845703125,,-0.0819448977708817,34.6107025146484,,4.0,0.0216234512627125,61.2214050292969,0.0366938784718513,12.3199453353882,192.039993286133,6.94027423858643,81.8321075439453 +InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,4.88888883590698,3.515625,0.0,2.0,567.588928222656,613.4287109375,1.0,129.0,13.5489377975464,7.42840480804443,0.256491959095001,34.1399993896484,458.708984375,,-0.0358455255627632,12.6641836166382,,7.0,-0.0673552751541138,14.3283681869507,-0.0819917395710945,6.91035461425781,352.019989013672,3.776038646698,13.1028366088867 +InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,2.51999998092651,1.48760330677032,0.0,0.0,420.462036132812,448.896850585938,0.0,54.0,16.0727424621582,4.29827976226807,0.0446741841733456,26.0200004577637,82.1770858764648,,-0.00941025465726852,10.1179227828979,,6.0,-0.0216286946088076,14.6781177520752,0.00899337232112885,5.0206446647644,140.020004272461,2.68297219276428,4.11792278289795 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,3.1640625,1.60000002384186,0.0,0.0,816.74267578125,928.669799804688,0.0,89.0,42.6254844665527,3.04182171821594,0.185866162180901,20.2299995422363,501.830200195312,0.0,-0.0116745391860604,19.1390419006348,,6.0,-0.0748303830623627,59.3483276367188,-0.04653699696064,8.06013774871826,59.0499992370605,4.06874370574951,38.4285202026367 +InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,1.75,0.800000011920929,0.0,0.0,427.7392578125,488.227203369141,6.0,54.0,8.7199764251709,0.0,0.193961963057518,6.48000001907349,0.0,2.0,-0.121226221323013,9.99711132049561,0.0,0.0,-0.096980981528759,7.35998821258545,0.121226221323013,5.1370677947998,385.019989013672,3.39736652374268,0.0 +InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,4.88842964172363,2.57142853736877,0.0,0.0,870.779846191406,1020.03991699219,0.0,141.0,41.956111907959,3.04182171821594,0.230233624577522,68.2799987792969,1044.51696777344,0.0,0.044019591063261,23.4014472961426,,6.0,-0.0371074005961418,49.8009910583496,-0.178449273109436,9.00645065307617,46.0900001525879,4.45570087432861,80.798454284668 +InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,6.66666650772095,4.42361116409302,0.0,0.0,1149.38122558594,1262.38073730469,2.0,263.0,22.9022216796875,8.5883092880249,0.097083754837513,36.2799987792969,1124.48022460938,,-0.00285434722900391,22.8959693908691,,10.0,-0.0494074895977974,25.3433246612549,0.00151879992336035,9.46307468414307,721.02001953125,6.10874891281128,23.0075092315674 +InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,4.296875,2.49307489395142,0.0,1.0,689.514099121094,768.424743652344,0.0,110.0,28.9744453430176,6.6689920425415,0.335371613502502,26.2999992370605,566.345581054688,0.0,-0.202686637639999,16.8997497558594,,5.0,0.118386186659336,27.4191474914551,-0.113509379327297,7.81633424758911,192.039993286133,3.93842387199402,25.0475521087646 +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%2C1-3H3,8.22684288024902,3.99583768844604,0.0,1.0,1180.94067382812,1337.33093261719,3.0,199.0,27.6216793060303,11.7720756530762,0.433464467525482,29.5400009155273,1867.35388183594,,-0.272866606712341,21.446569442749,,4.0,0.0924912318587303,35.5335540771484,-0.09268007427454,11.9580812454224,1138.0400390625,6.6851634979248,36.8369598388672 +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-1,6.66666650772095,8.81660938262939,0.0,0.0,779.082092285156,816.255615234375,0.0,-64771104.0,25.5856170654297,3.04182171821594,0.510316610336304,74.8099975585938,347.911804199219,,-0.459405243396759,26.2224311828613,,0.0,0.290989756584167,15.3286466598511,-0.0873698890209198,10.1857128143311,784.059997558594,5.85579395294189,7.16618537902832 +InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,1.75,0.0,0.0,1512.39709472656,1661.36511230469,0.0,76.0,342.690460205078,5.11154460906982,0.0684312433004379,20.2299995422363,863.8642578125,,-0.0143573796376586,39.0298500061035,,6.0,-0.0240753702819347,97.2092590332031,0.00416395533829927,11.2083024978638,79.0400009155273,5.6815013885498,367.945831298828 +InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.02469158172607,4.6094183921814,1.0,2.0,1342.4404296875,1614.43933105469,5.0,566.0,46.7760009765625,6.09323167800903,0.867011725902557,26.2999992370605,1825.26159667969,0.0,-0.373398035764694,35.0205078125,1.0,6.0,0.00934505928307772,72.014289855957,-0.103439927101135,15.0352993011475,1062.09997558594,8.0116662979126,56.5101928710938 +InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,4.79289960861206,2.84444451332092,1.0,0.0,487.621490478516,523.408508300781,2.0,125.0,12.5489377975464,7.00378656387329,0.28016585111618,26.2999992370605,312.119781494141,,-0.125993624329567,11.9962759017944,,5.0,-0.0198973249644041,13.3283681869507,0.0195649471133947,6.41035461425781,331.019989013672,3.54565072059631,8.99627590179443 +InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.18559551239014,2.75,0.0,0.0,1068.56359863281,1207.08374023438,0.0,183.0,20.9022216796875,8.07939052581787,0.0771452113986015,36.2799987792969,1030.66931152344,0.0,-0.00887974072247744,20.8959693908691,,12.0,-0.0229436829686165,26.0075092315674,-0.00665261410176754,8.04886054992676,443.019989013672,5.04247331619263,18.6679382324219 +InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,5.0,5.33333349227905,0.0,0.0,189.199462890625,166.870544433594,2.0,38.0,6.77446889877319,0.0,0.0834003686904907,20.2299995422363,50.9433059692383,0.0,-0.0336307436227798,5.33209180831909,0.0,0.0,-0.00744553282856941,3.33209204673767,-0.000603174441494048,4.2756404876709,259.010009765625,2.52333450317383,2.33209204673767 +InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,1.79999995231628,0.0,0.0,313.070739746094,332.325347900391,0.0,58.0,9.8620319366455,5.65685415267944,0.079175665974617,26.0200004577637,62.6226692199707,,-0.0237016510218382,8.74797058105469,,6.0,-0.00582321966066957,8.49594116210938,-0.00221608229912817,4.26471567153931,140.020004272461,2.29902458190918,2.74797034263611 +InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,5.14285707473755,5.0,1.0,1.0,224.373260498047,211.702728271484,2.0,63.0,10.3234071731567,1.65096366405487,0.375927805900574,46.5299987792969,104.007804870605,0.0,-0.205221518874168,8.32836818695068,0.0,1.0,-0.00877491198480129,7.77074480056763,0.0888329669833183,4.46238088607788,169.029998779297,2.21007466316223,4.66418409347534 +InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,3.3950617313385,1.5625,0.0,0.0,362.83056640625,420.418487548828,0.0,102.0,19.8702087402344,0.0,0.414049416780472,26.0200004577637,268.025238037109,0.0,-0.00516444118693471,15.0751104354858,,6.0,-0.201399818062782,34.8477058410645,-0.099931813776493,5.46717262268066,64.0599975585938,2.73358631134033,22.7725963592529 +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-1,7.55555534362793,3.52617073059082,1.0,3.0,1055.51342773438,1219.2236328125,2.0,-359738400.0,23.7071685791016,5.3810887336731,0.486093074083328,85.0800018310547,1564.65380859375,0.0,-0.320739209651947,18.6610164642334,0.0,1.0,0.322858929634094,34.3180313110352,-0.462005227804184,9.73301696777344,850.059997558594,5.47358846664429,36.7520942687988 +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%2C5H2,5.76000022888184,3.48444437980652,0.0,0.0,1132.21166992188,1292.93566894531,0.0,230.0,33.9744453430176,16.2881202697754,0.161042869091034,40.4599990844727,1218.66540527344,0.0,-0.0528305321931839,22.5676593780518,,10.0,0.00984272826462984,33.7994995117188,-0.00551478983834386,10.3334226608276,512.039978027344,5.76428174972534,27.1353168487549 +InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,7.11111116409302,7.0,0.0,1.0,418.973693847656,403.010223388672,2.0,105.0,10.7744693756104,3.30192732810974,0.119859524071217,17.0699996948242,278.776824951172,0.0,-0.0240960605442524,9.33209228515625,0.0,1.0,-0.0320906601846218,8.66418361663818,-0.00358918169513345,7.15088891983032,639.010009765625,4.32544469833374,7.66418409347534 +InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,17.6399993896484,11.2753019332886,10.0,2.0,3426.56909179688,4018.89721679688,5.0,1539.0,60.4280853271484,26.9369201660156,1.57714867591858,52.5999984741211,6469.96630859375,0.0,-0.595368981361389,59.1438407897949,0.0,10.0,-0.0931890979409218,99.3896560668945,-0.405393540859222,29.2009086608887,8786.1396484375,17.0175914764404,117.581680297852 +InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,6.25,9.67901229858398,0.0,0.0,1027.05688476562,1098.83435058594,6.0,-2064771072.0,65.5999298095703,0.0,0.426843076944351,40.4599990844727,0.0,0.0,-0.146236464381218,26.3746089935303,6.0,0.0,-0.164087653160095,59.0127639770508,0.096902571618557,14.1977872848511,628.090026855469,6.34889364242554,0.0 +InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,6.25,3.72889423370361,0.0,0.0,911.908203125,1031.66455078125,0.0,255.0,27.3961486816406,11.7915306091309,0.209698066115379,43.3699989318848,951.216979980469,,-0.0465331822633743,21.8890380859375,,12.0,-0.0668845921754837,30.4460468292236,-0.0452144332230091,9.424654006958,404.049987792969,5.21266746520996,24.8255977630615 +InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,4.16666650772095,3.83999991416931,1.0,0.0,262.653900146484,245.887252807617,1.0,45.0,7.77446889877319,2.38110160827637,0.0797122344374657,20.2299995422363,91.2363204956055,0.0,-0.0302930995821953,6.33209180831909,0.0,1.0,-0.00931228045374155,5.66418409347534,-0.000220820147660561,4.7232346534729,282.010009765625,2.61513566970825,3.33209204673767 +InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,3.1640625,1.60000002384186,0.0,0.0,876.019409179688,995.768615722656,0.0,89.0,49.923755645752,0.0,0.240552440285683,12.8900003433228,548.621520996094,0.0,-0.0794284120202065,21.0910568237305,5.0,3.0,-0.0548325553536415,68.5156402587891,-0.0143004897981882,8.61668109893799,11.0600004196167,4.28194713592529,50.1002349853516 +InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,12.0,12.0,0.0,0.0,614.430541992188,587.484558105469,2.0,216.0,13.3599882125854,0.0,0.0296331718564034,26.0200004577637,440.006530761719,0.0,-0.0120891109108925,12.1661853790283,0.0,0.0,-0.00252518872730434,10.1661853790283,-0.000196016044355929,9.35552501678467,1365.01000976562,6.11535501480103,9.16618537902832 +InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,3.59999990463257,1.9753086566925,0.0,0.0,626.899536132812,697.917297363281,0.0,97.0,27.9744453430176,5.65685415267944,0.27363920211792,29.4599990844727,404.024444580078,0.0,-0.101181469857693,15.8997507095337,,6.0,-0.0620768368244171,32.6225395202637,0.0183037575334311,7.27794933319092,179.039993286133,3.62457323074341,19.7637214660645 +InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,6.69421482086182,6.40000009536743,0.0,2.0,392.719024658203,383.820404052734,5.0,124.0,13.3234071731567,1.66881787776947,0.452416032552719,35.5299987792969,251.399200439453,0.0,-0.276787459850311,11.6604595184326,0.0,0.0,0.0146207818761468,12.434928894043,0.125734999775887,7.05317211151123,466.029998779297,3.58493375778198,7.99627590179443 +InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,2.07939505577087,0.734693884849548,0.0,1.0,1020.95574951172,1272.05615234375,3.0,87.0,56.0325584411621,2.94168281555176,0.156807482242584,17.0699996948242,387.035797119141,0.0,-0.028880937024951,18.9847679138184,0.0,1.0,-0.0642595514655113,49.1483688354492,0.0177376549690962,9.44112300872803,652.02001953125,5.51050281524658,30.6069774627686 +InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,3.11111116409302,1.79999995231628,0.0,0.0,427.403930664062,438.240386962891,2.0,60.0,52.0325584411621,3.04182171821594,0.201386258006096,9.22999954223633,144.529846191406,0.0,-0.0879903137683868,14.3168592453003,0.0,0.0,-0.0628165900707245,20.8467426300049,0.0685847923159599,6.48509359359741,305.019989013672,4.22960424423218,14.3053512573242 +InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.33333337306976,,0.0,0.0,103.269302368164,84.2656784057617,0.0,9.0,4.71997594833374,0.0,0.0596734099090099,29.2600002288818,0.0,1.0,-0.0337235257029533,3.69235849380493,0.0,0.0,0.0038868214469403,0.0,0.0,3.02456378936768,109.019996643066,1.15262603759766,0.0 +InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,3.59999990463257,2.21453285217285,0.0,0.0,574.026794433594,633.110595703125,1.0,99.0,11.7744693756104,3.53277564048767,0.0841167643666267,20.2299995422363,403.102691650391,,-0.0306191369891167,11.3320922851562,,0.0,-0.0113081112504005,14.9962759017944,1.08727454062318e-05,6.41131544113159,331.010009765625,3.42296552658081,9.66418361663818 +InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,11.484375,11.324444770813,0.0,2.0,617.683654785156,611.20849609375,4.0,288.0,19.0978755950928,5.05460739135742,0.541708528995514,52.5999984741211,540.671936035156,0.0,-0.319130003452301,16.9925518035889,0.0,0.0,0.159650325775146,17.6567363739014,-0.0796636641025543,10.2898473739624,1129.0400390625,6.01516723632812,16.6567363739014 +InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,5.91499996185303,3.5,1.0,0.0,782.235107421875,869.837524414062,0.0,240.0,16.5489387512207,11.2071380615234,0.254161566495895,26.2999992370605,682.738464355469,,-0.10690625756979,16.9962768554688,,11.0,-0.025341933593154,19.9925518035889,0.018451664596796,8.08999919891357,466.019989013672,4.66467666625977,14.3283681869507 +InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,8.10000038146973,10.0,0.0,1.0,436.058807373047,418.575042724609,1.0,139.0,12.5489377975464,2.07099652290344,0.191857397556305,37.2999992370605,282.629791259766,0.0,-0.0930832847952843,10.6641836166382,0.0,0.0,0.00166334968525916,8.66418361663818,-0.00427390495315194,7.30520915985107,674.02001953125,4.48839092254639,7.66418409347534 +InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,2.34375,1.5,0.0,0.0,311.625305175781,321.555725097656,4.0,45.0,7.71997594833374,1.65096366405487,0.136016860604286,24.0599994659424,36.9691848754883,0.0,-0.0657647103071213,7.66474103927612,0.0,0.0,-0.0698919892311096,5.52617311477661,0.0654624551534653,4.69867038726807,319.019989013672,2.83493375778198,1.0 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,3.23966932296753,2.0,0.0,0.0,366.640869140625,391.148651123047,0.0,77.0,10.5489377975464,5.65685415267944,0.205934926867485,29.4599990844727,137.953765869141,,-0.100861392915249,9.99627590179443,,6.0,0.0023791769053787,10.3283681869507,-0.00613918621093035,5.16486310958862,217.020004272461,2.65734648704529,4.66418409347534 +InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,5.91499996185303,2.98224854469299,1.0,0.0,891.723876953125,1008.93151855469,0.0,194.0,16.1344566345215,9.06131935119629,0.194485813379288,20.3099994659424,989.300842285156,,-0.144476518034935,16.8306484222412,,12.0,0.0687392055988312,21.3289241790771,-0.00953247118741274,8.20631504058838,519.02001953125,4.76248216629028,19.660737991333 +InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,3.92000007629395,2.38016533851624,0.0,0.0,370.242767333984,389.223419189453,6.0,81.0,10.9089260101318,0.0,0.366603791713715,32.7000007629395,168.480224609375,1.0,-0.185292974114418,10.4948320388794,0.0,0.0,-0.176175087690353,9.10693168640137,0.261632174253464,5.54531621932983,412.029998779297,3.34226131439209,5.99627590179443 +InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,4.0,4.0,0.0,0.0,153.893508911133,128.948272705078,4.0,24.0,5.35998821258545,0.0,0.0641189962625504,12.0299997329712,23.8931541442871,0.0,-0.035101056098938,4.33237028121948,0.0,0.0,-0.000969520420767367,2.0,0.00359972799196839,3.91421365737915,205.009994506836,2.12132024765015,1.0 +InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,2.25,4.0,0.0,0.0,160.477310180664,141.305999755859,2.0,19.0,13.4872226715088,1.0,0.133770808577538,20.2299995422363,0.0,0.0,-0.0292726382613182,6.28382921218872,1.0,0.0,-0.066565178334713,6.88372325897217,0.0289524141699076,3.8655641078949,101.019996643066,2.04558110237122,0.0 +InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,5.671875,3.70370364189148,3.0,0.0,708.262084960938,767.863159179688,0.0,173.0,14.1344566345215,7.17834424972534,0.2192153185606,20.3099994659424,567.505798339844,,-0.110812060534954,13.8306474685669,,7.0,-0.00191934884060174,15.6644620895386,0.00298407627269626,7.89691400527954,520.02001953125,4.13044548034668,11.4982776641846 +InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,9.0,9.14285755157471,0.0,0.0,402.924194335938,380.191986083984,1.0,122.0,10.3599882125854,0.0,0.09846381098032,23.7900009155273,242.073608398438,0.0,-0.0162158533930779,9.16618537902832,0.0,0.0,-0.0282709784805775,7.16618537902832,-0.00442190608009696,6.8969612121582,586.010009765625,4.28426694869995,6.16618537902832 +InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,2.51999998092651,1.48760330677032,0.0,0.0,498.044982910156,534.559753417969,0.0,54.0,23.4255065917969,4.29827976226807,0.0880997404456139,0.0,93.9672698974609,0.0,-0.0181152038276196,11.9034748077393,2.0,0.0,-0.0434028655290604,23.519702911377,0.0181152038276196,6.25091457366943,268.019989013672,3.9591372013092,5.90347480773926 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,3.26530623435974,0.0,1.0,492.451721191406,529.390014648438,1.0,115.0,12.9089260101318,6.29469060897827,0.186470657587051,52.8199996948242,331.091003417969,,-0.090660572052002,11.9965543746948,,6.0,0.0124858040362597,12.3286466598511,-0.00854060240089893,6.15104198455811,290.029998779297,3.21579432487488,9.16246128082275 +InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,6.0,6.0,0.0,0.0,314.575714111328,283.869598388672,2.0,54.0,22.4255065917969,0.0,0.0881138369441032,0.0,125.920036315918,0.0,-0.0356913544237614,9.90347480773926,2.0,0.0,-0.00647038081660867,7.90347480773926,0.00551068084314466,5.80332088470459,214.020004272461,3.60356736183167,6.90347480773926 +InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,3.20000004768372,3.0,1.0,0.0,292.715423583984,272.423522949219,1.0,29.0,21.4255065917969,2.0,0.0995632782578468,0.0,31.3406753540039,0.0,-0.0247477497905493,8.90347480773926,2.0,1.0,-0.0502453856170177,15.6162281036377,0.0247305855154991,4.83670091629028,91.0199966430664,2.60626721382141,2.95173740386963 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.51999998092651,1.79999995231628,0.0,0.0,349.575714111328,370.606842041016,0.0,58.0,16.8472099304199,4.24264049530029,0.166302517056465,33.1199989318848,74.6244888305664,0.0,-0.094686470925808,10.6161994934082,1.0,3.0,0.0145000005140901,12.2243795394897,0.020989254117012,4.76037120819092,88.0299987792969,2.47171783447266,4.28382921218872 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,4.0,4.0,0.0,0.0,116.942230224609,99.5531692504883,1.0,24.0,5.77446889877319,0.0,0.10556672513485,20.2299995422363,15.4492664337158,0.0,-0.028407771140337,4.33209180831909,0.0,0.0,-0.0412524342536926,2.33209204673767,0.0137354787439108,2.93877744674683,80.0100021362305,1.45845627784729,1.33209192752838 +InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,392.147521972656,414.675811767578,1.0,54.0,16.0727424621582,3.30192732810974,0.102226622402668,12.8900003433228,116.230491638184,0.0,-0.0610577873885632,10.2841081619263,1.0,4.0,0.00928178243339062,11.0696601867676,0.0059094768948853,5.31315803527832,140.020004272461,2.75817728042603,6.90347480773926 +InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,4.88842964172363,2.76543211936951,0.0,1.0,541.212829589844,610.684143066406,1.0,217.0,23.7566547393799,9.28654956817627,0.160057216882706,12.8900003433228,286.402221679688,0.0,-0.0828894302248955,21.1112442016602,,5.0,0.0397389568388462,22.9952640533447,-0.0335560068488121,5.48866558074951,415.059997558594,3.26449775695801,20.3326797485352 +InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,3.1640625,2.5,0.0,0.0,621.145935058594,685.753173828125,3.0,99.0,11.7744693756104,5.65685415267944,0.0558812282979488,20.2299995422363,406.163848876953,,-0.0179858915507793,11.3320922851562,,5.0,-0.0117854103446007,13.6641836166382,-0.00129163509700447,7.25661468505859,515.010009765625,3.79497408866882,8.33209228515625 +InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,6.125,8.0,0.0,1.0,255.379318237305,238.723480224609,5.0,87.0,11.3234071731567,0.965489387512207,0.454492509365082,35.5299987792969,141.299301147461,0.0,-0.253198981285095,9.66045951843262,0.0,0.0,-0.0359141528606415,7.10656118392944,0.155779883265495,5.84606504440308,328.029998779297,2.98138046264648,5.99627590179443 +InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,3.40828394889832,1.99111115932465,0.0,1.0,490.016387939453,536.364807128906,0.0,76.0,11.4944448471069,5.55315780639648,0.115811832249165,70.0999984741211,292.952880859375,,-0.0546653680503368,10.6644620895386,,5.0,0.0152388690039515,13.4951105117798,-0.0430179908871651,5.33396482467651,234.029998779297,2.83963227272034,10.0761938095093 +InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,6.55401659011841,4.57142877578735,0.0,0.0,601.544189453125,648.765014648438,5.0,185.0,22.9738216400146,4.14645862579346,0.412769913673401,45.3400001525879,650.064086914062,,-0.308421969413757,24.5487785339355,,5.0,0.188202619552612,26.6400032043457,-0.0927392691373825,9.40397262573242,814.039978027344,5.55237483978271,24.4785995483398 +InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,3.06122446060181,6.0,0.0,0.0,250.831970214844,235.709167480469,4.0,38.0,7.77446889877319,0.0,0.159664884209633,9.22999954223633,115.01490020752,0.0,-0.0676874592900276,6.66418409347534,0.0,0.0,-0.0312090422958136,4.0,0.0148746417835355,5.56294870376587,358.010009765625,2.78080558776855,4.0 +InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,5.625,4.44444465637207,0.0,1.0,384.123138427734,403.256988525391,3.0,-1474836480.0,20.6216793060303,2.00414514541626,0.380399882793427,40.1300010681152,213.443450927734,0.0,-0.199464559555054,11.1627397537231,0.0,0.0,-0.108492955565453,10.2731170654297,0.192170277237892,6.54334783554077,251.039993286133,3.41117024421692,8.32836818695068 +InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,4.0,0.0,0.0,200.150161743164,170.222457885742,2.0,24.0,20.4255065917969,0.0,0.0903814658522606,0.0,26.7819194793701,0.0,-0.0295781865715981,7.90347480773926,2.0,0.0,0.00195493409410119,5.90347480773926,-0.0432625934481621,4.38910722732544,80.0199966430664,2.60356736183167,8.71275329589844 +InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,3.40828394889832,1.99111115932465,0.0,0.0,369.583862304688,406.441741943359,0.0,76.0,12.6833953857422,4.29827976226807,0.124826036393642,54.3699989318848,197.748870849609,,0.00100652617402375,11.6052093505859,,6.0,-0.0434985980391502,14.8783884048462,-0.0589735992252827,5.02032470703125,135.039993286133,2.6397123336792,11.3755836486816 +InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,5.14285707473755,7.19999980926514,0.0,1.0,297.102661132812,277.687622070312,2.0,65.0,8.77446937561035,1.80720400810242,0.121041655540466,17.0699996948242,139.993743896484,0.0,-0.0234891343861818,7.33209180831909,0.0,1.0,-0.0351925380527973,5.33209180831909,-0.00172985868994147,5.73667526245117,385.010009765625,3.26478433609009,4.33209180831909 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.51999998092651,1.48760330677032,0.0,0.0,465.98779296875,499.026611328125,0.0,54.0,23.4255065917969,4.29827976226807,0.0556336343288422,0.0,88.9577713012695,0.0,-0.0115326186642051,11.9034748077393,,6.0,-0.0274435672909021,23.519702911377,0.0115326186642051,5.57718801498413,88.0199966430664,2.96124362945557,5.90347480773926 +InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,4.0,4.0,0.0,0.0,136.439117431641,115.504119873047,2.0,24.0,5.77446889877319,0.0,0.0834003686904907,20.2299995422363,18.4910640716553,0.0,-0.0336307398974895,4.33209180831909,0.0,0.0,-0.00744548672810197,2.33209204673767,-0.000602977932430804,3.5685338973999,176.009994506836,2.02333450317383,1.33209192752838 +InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,3.40828394889832,1.99111115932465,1.0,0.0,415.324676513672,458.114013671875,0.0,84.0,12.3234071731567,7.30836629867554,0.253882646560669,57.5299987792969,210.604507446289,,-0.0735588893294334,10.9962759017944,,5.0,0.0026200816500932,14.3246440887451,-0.107116654515266,5.11207675933838,166.029998779297,2.70962476730347,9.87730598449707 +InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,3.20000004768372,3.0,0.0,1.0,186.413360595703,168.843612670898,2.0,29.0,6.77446889877319,2.0,0.119878880679607,17.0699996948242,25.5056571960449,0.0,-0.0240364763885736,5.33209180831909,0.0,1.0,-0.0320155173540115,4.66418409347534,-0.00395995611324906,4.32246208190918,195.009994506836,2.32544445991516,1.0 +InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,6.45333337783813,4.6875,0.0,1.0,627.424743652344,658.900390625,2.0,178.0,22.6216793060303,5.20517730712891,0.351793944835663,41.8199996948242,504.453338623047,0.0,-0.274591863155365,16.2803840637207,1.0,0.0,0.142489314079285,17.4268169403076,0.000657619850244373,8.46366691589355,685.039978027344,5.31649208068848,14.9445676803589 +InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,3.23966932296753,1.70414197444916,1.0,0.0,344.71826171875,373.343933105469,0.0,67.0,11.2765130996704,5.67623996734619,0.204925790429115,17.0699996948242,129.838806152344,,-0.0650073140859604,9.91387748718262,,5.0,-0.0019402407342568,12.4095392227173,-0.0848665088415146,4.67296409606934,124.019996643066,2.54070997238159,7.35305213928223 +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%2C1H3,9.97229957580566,7.84000015258789,0.0,0.0,937.443603515625,972.696838378906,1.0,363.0,17.3599872589111,7.09404230117798,0.0165861845016479,26.0200004577637,743.310241699219,0.0,-0.00550848431885242,17.1661853790283,,5.0,-0.00387956574559212,17.3323707580566,-0.00030823505949229,11.2507123947144,1664.01000976562,7.17070245742798,13.1661853790283 +InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,3.92000007629395,4.5,0.0,2.0,343.741729736328,339.413970947266,3.0,63.0,10.5489377975464,0.0,0.263841599225998,26.2999992370605,209.351364135742,0.0,-0.178885534405708,8.99627590179443,0.0,0.0,0.0834374949336052,9.66045951843262,-0.0292562339454889,6.10095357894897,328.019989013672,2.9022045135498,6.66418409347534 +InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,2.51999998092651,1.48760330677032,0.0,0.0,399.649078369141,423.440002441406,2.0,54.0,8.0,4.29827976226807,0.00321694766171277,0.0,81.6880569458008,,-0.000674050883390009,8.0,,4.0,-0.00158949161414057,8.0,0.000674050883390009,5.30940103530884,268.0,2.8273503780365,2.0 +InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,4.76033067703247,3.11111116409302,1.0,0.0,497.681640625,516.917785644531,1.0,107.0,10.3599882125854,3.79983568191528,0.052810862660408,12.0299997329712,289.747436523438,,-0.0317377857863903,10.3323707580566,,7.0,0.00261268648318946,9.49855613708496,0.00293505005538464,5.87831497192383,351.010009765625,3.33073353767395,6.16618537902832 +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%29,6.55401659011841,4.57142877578735,0.0,1.0,714.447998046875,777.054504394531,2.0,181.0,17.6833953857422,5.91147565841675,0.423531085252762,51.0499992370605,807.041687011719,,-0.318206131458282,16.9928302764893,,6.0,0.129867836833,21.2652988433838,0.0344964899122715,9.09767532348633,690.039978027344,4.72455263137817,19.3249225616455 +InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,7.11111116409302,9.14285755157471,0.0,1.0,412.594848632812,392.928497314453,2.0,111.0,10.7744693756104,2.00414514541626,0.121041655540466,17.0699996948242,249.67350769043,0.0,-0.0234891343861818,9.33209228515625,0.0,1.0,-0.0351925380527973,7.33209180831909,-0.00172985868994147,7.15088891983032,639.010009765625,4.26478433609009,6.33209180831909 +InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,3.23966932296753,2.0,0.0,0.0,379.875885009766,404.299652099609,0.0,77.0,10.8620319366455,5.65685415267944,0.116166800260544,12.0299997329712,143.838577270508,0.0,-0.0490492470562458,9.914155960083,,6.0,-0.00414477195590734,10.4959411621094,-0.00657655717805028,5.18736553192139,217.020004272461,2.76034951210022,4.74797058105469 +InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,8.0,8.0,0.0,0.0,358.569061279297,334.787200927734,2.0,96.0,9.77446937561035,0.0,0.0834003686904907,20.2299995422363,196.14469909668,0.0,-0.0336307436227798,8.33209228515625,0.0,0.0,-0.00744553282856941,6.33209180831909,-0.000603174732532352,6.3969612121582,604.010009765625,4.02333450317383,5.33209180831909 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,3.80622839927673,2.49307489395142,0.0,0.0,447.053955078125,503.501495361328,1.0,98.0,16.8661212921143,5.67623996734619,0.36079615354538,23.7900009155273,372.110565185547,,-0.192348569631577,13.9115409851074,,4.0,0.0727537870407104,19.8230819702148,0.00242996960878372,5.89050817489624,124.040000915527,3.11790370941162,19.7346210479736 +InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,2.28571438789368,0.0,0.0,543.285034179688,579.951843261719,2.0,90.0,10.0,7.41257619857788,0.0024793182965368,0.0,336.254516601562,,-0.000390237284591421,10.0,,4.0,-0.000219105917494744,11.0,-0.00111130869481713,6.72361469268799,486.0,3.94268751144409,7.0 +InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,2.72222232818604,1.70414197444916,0.0,0.0,593.140625,647.274169921875,0.0,67.0,32.1382598876953,5.85380077362061,0.0826748162508011,0.0,211.006469726562,0.0,-0.0155770406126976,14.8552122116089,,6.0,-0.0213967654854059,29.4231777191162,-0.00940181501209736,6.6337308883667,72.0299987792969,3.43887400627136,17.5679664611816 +InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,4.79289960861206,2.5,0.0,0.0,606.977294921875,650.386352539062,4.0,101.0,11.3599882125854,4.02643537521362,0.0776544511318207,3.24000000953674,477.829650878906,1.0,-0.0440445952117443,11.498556137085,,6.0,-0.00365963554941118,13.3323707580566,0.00728225754573941,7.24817848205566,566.010009765625,4.18095970153809,10.1661853790283 +InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,3.11111116409302,1.79999995231628,0.0,0.0,367.6083984375,382.603088378906,0.0,60.0,8.35998821258545,3.04182171821594,0.0523485392332077,12.0299997329712,113.60391998291,,-0.0301160998642445,8.33237075805664,,6.0,0.00124404509551823,7.33237028121948,0.00247051776386797,4.88675117492676,233.009994506836,2.66068363189697,3.16618514060974 +InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,3.06122446060181,6.0,0.0,2.0,206.188735961914,195.420120239258,2.0,38.0,8.54893779754639,2.0,0.254677981138229,34.1399993896484,84.0774383544922,0.0,-0.0295709408819675,6.66418409347534,0.0,2.0,-0.0769086703658104,4.66418409347534,-0.0708061456680298,4.52360343933105,154.020004272461,2.11535501480103,5.43865299224854 +InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,3.40828394889832,2.28571438789368,0.0,0.0,397.485626220703,433.122100830078,0.0,88.0,12.2689142227173,5.65685415267944,0.0728546679019928,60.1599998474121,182.236968994141,,-0.00299472757615149,11.439302444458,,6.0,-0.0114830313250422,12.9931087493896,-0.00538881402462721,5.15046167373657,166.039993286133,2.69879746437073,7.66073846817017 +InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,6.0,6.0,0.0,0.0,266.808227539062,240.595443725586,2.0,54.0,7.35998821258545,0.0,0.0296331718564034,26.0200004577637,105.439064025879,0.0,-0.0120891109108925,6.16618537902832,0.0,0.0,-0.00252518872730434,4.16618537902832,-0.000196016044355929,5.11288404464722,399.010009765625,3.11535501480103,3.16618514060974 +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%2Fs1,5.52268266677856,2.51239681243896,2.0,2.0,1986.7763671875,2449.72509765625,3.0,352.0,23.5489387512207,12.8106775283813,0.194829627871513,37.2999992370605,3418.43774414062,0.0,-0.0969144254922867,24.6641845703125,0.0,2.0,0.0143301393836737,47.9925537109375,-0.00477427337318659,14.3217172622681,2454.02001953125,8.81054210662842,41.9925537109375 +InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,3.3950617313385,1.5625,0.0,0.0,879.179260253906,1014.87487792969,0.0,102.0,44.3999519348145,0.0,0.26345294713974,40.4599990844727,663.156982421875,0.0,-0.0026102380361408,20.471134185791,,6.0,-0.131546303629875,67.7189712524414,-0.06011813133955,8.4300012588501,64.0599975585938,4.21500062942505,47.624584197998 +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-1,7.30246925354004,4.16528940200806,0.0,0.0,916.628662109375,1000.74603271484,7.0,-2064771072.0,23.0727424621582,4.73470640182495,0.111471682786942,0.0,915.294860839844,0.0,-0.0701149702072144,14.664740562439,,0.0,0.000750403909478337,19.3323707580566,0.0113037824630737,10.9222850799561,1086.02001953125,6.38555717468262,15.3323707580566 +InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,1.23966944217682,0.489795923233032,2.0,0.0,382.605682373047,444.955505371094,0.0,40.0,7.0,7.57858276367188,0.00297404243610799,0.0,0.0,0.0,0.00018538095173426,8.0,0.0,2.0,-0.00139288359787315,2.0,-0.000279518630122766,4.43072128295898,282.0,3.13299322128296,0.0 +InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,5.77777767181396,4.88888883590698,0.0,1.0,717.239807128906,773.147521972656,2.0,176.0,23.6216793060303,5.98511123657227,0.300720065832138,41.8199996948242,653.271606445312,0.0,-0.249794781208038,17.2803840637207,1.0,6.0,0.169149279594421,20.3983058929443,-0.0679980739951134,8.82332038879395,494.040008544922,4.65366125106812,20.8851184844971 +InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,2.25,4.0,0.0,1.0,96.6699295043945,82.7786712646484,1.0,19.0,6.54893827438354,0.0,0.279182076454163,26.2999992370605,0.0,0.0,-0.17918872833252,4.99627590179443,0.0,0.0,0.0687391087412834,2.33209204673767,-0.0291414204984903,3.31649661064148,80.0199966430664,1.31649661064148,0.0 +InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,2.93877553939819,1.55017304420471,0.0,0.0,540.327697753906,596.320495605469,3.0,76.0,10.7744693756104,4.29827976226807,0.0553658790886402,20.2299995422363,262.988006591797,,-0.0235875025391579,10.3320922851562,,3.0,0.00337889976799488,15.3283681869507,-0.00384702370502055,6.6019139289856,394.010009765625,3.38429045677185,6.66418409347534 +InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,3.20000004768372,5.33333349227905,0.0,0.0,175.262023925781,159.869140625,1.0,31.0,6.77446889877319,1.41421353816986,0.096297264099121,20.2299995422363,40.8301239013672,0.0,-0.0196815580129623,5.33209180831909,0.0,0.0,-0.0427490584552288,3.33209204673767,0.0116288773715496,3.80902099609375,139.009994506836,1.88602602481842,2.33209204673767 +InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,3.20000004768372,3.0,1.0,0.0,192.821578979492,177.770446777344,2.0,29.0,6.77446889877319,2.0,0.130912289023399,17.0699996948242,18.7549419403076,0.0,-0.0452584512531757,5.33209180831909,0.0,0.0,-0.0154173374176025,4.66418409347534,-0.00464056432247162,4.27005577087402,195.009994506836,2.26174092292786,1.33209192752838 +InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,6.43787002563477,3.32179927825928,0.0,1.0,1110.07092285156,1285.29052734375,4.0,279.0,20.6289024353027,9.5262804031372,0.26007816195488,77.2300033569336,1480.482421875,,-0.158165335655212,21.076473236084,,5.0,0.0437495745718479,31.3496513366699,0.0449223928153515,10.6138029098511,990.049987792969,6.09103918075562,29.8476505279541 +InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,2.51999998092651,1.79999995231628,4.0,2.0,325.779174804688,348.132080078125,0.0,58.0,9.54893779754639,5.65685415267944,0.250457733869553,34.1399993896484,60.876350402832,,-0.0724458023905754,8.66418361663818,,6.0,-0.0126350112259388,8.32836818695068,-0.0102426623925567,4.1258978843689,88.0199966430664,2.2296154499054,2.66418385505676 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,6.0,6.0,2.0,0.0,251.791549682617,227.925369262695,2.0,54.0,7.77446889877319,0.0,0.0898816660046577,20.2299995422363,96.9955673217773,0.0,-0.0312512777745724,6.33209180831909,0.0,2.0,-0.0216246005147696,4.33209180831909,0.00188035704195499,4.7232346534729,282.010009765625,2.67316436767578,3.33209204673767 +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%2C1-2H3,8.22684288024902,6.14400005340576,0.0,0.0,1418.84057617188,1551.7314453125,4.0,307.0,51.2953643798828,5.51069116592407,0.341792225837708,110.959999084473,1452.2431640625,0.0,-0.258440911769867,42.2656745910645,,6.0,0.201358571648598,49.6327514648438,-0.194342568516731,14.3969869613647,850.070007324219,11.1060810089111,46.1238098144531 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,1.5,0.0,0.0,270.770050048828,280.435668945312,0.0,45.0,7.77446889877319,3.04182171821594,0.0549920089542866,20.2299995422363,28.9534301757812,,-0.0175801925361156,7.33209180831909,,6.0,-0.00918847601860762,5.66418409347534,-0.000699272553902119,3.83396482467651,127.01000213623,2.13429045677185,1.33209192752838 +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,8.14404392242432,9.953125,3.0,2.0,919.804077148438,943.68994140625,4.0,254.0,16.7744693756104,4.95931768417358,0.0848287791013718,20.2299995422363,787.005798339844,0.0,-0.022271515801549,15.3320922851562,0.0,3.0,-0.0212020892649889,16.6641845703125,-0.00853828620165586,11.2147979736328,1441.01000976562,6.02148389816284,13.3320922851562 +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%2C9H2,5.76000022888184,4.0,0.0,0.0,,,3.0,255.0,25.8111476898193,7.61336517333984,0.350620776414871,55.0900001525879,,0.0,-0.186299592256546,27.8375396728516,,5.0,0.0318580716848373,28.274356842041,-0.125697672367096,,884.049987792969,,24.3286151885986 +InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,2.22222232818604,3.0,0.0,2.0,265.777587890625,249.354232788086,2.0,24.0,6.0,0.0,0.00322314188815653,0.0,0.0,0.0,-0.000661304569803178,5.0,0.0,0.0,-0.00161157094407827,4.0,0.000661304569803178,4.41421365737915,195.0,1.95710682868958,0.0 +InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,1.63265311717987,0.979591846466064,0.0,0.0,207.107940673828,214.032730102539,2.0,29.0,7.13445711135864,1.41421353816986,0.239799708127975,26.0300006866455,0.0,0.0,-0.177006289362907,6.99655437469482,0.0,0.0,0.0592698305845261,2.33209204673767,-0.00216339901089668,3.8998122215271,195.020004272461,2.20517730712891,0.0 +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%2C1-4H3,9.83364868164062,5.47919130325317,0.0,0.0,978.4990234375,1075.9560546875,3.0,347.0,22.4578647613525,7.54479265213013,0.708250761032104,48.9500007629395,1240.61547851562,0.0,-0.404155343770981,21.989107131958,,5.0,-0.0678271874785423,30.3721370697021,0.195240318775177,12.1161212921143,1422.05004882812,6.24940156936646,29.649133682251 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,4.13265323638916,2.5,1.0,0.0,428.495727539062,472.4013671875,0.0,113.0,13.6833953857422,6.59753942489624,0.194561034440994,51.2099990844727,244.188049316406,,-0.0550956837832928,12.6052093505859,,5.0,-0.0229310318827629,15.3249225616455,0.00309319095686078,5.55870962142944,146.039993286133,2.93449974060059,10.1587371826172 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,1.79999995231628,0.0,0.0,380.579162597656,395.764465332031,1.0,60.0,8.0,3.96540641784668,0.00121357454918325,0.0,118.681030273438,,-0.000279268540907651,8.0,,5.0,-0.000278649618849158,7.0,-4.63812102680095e-05,5.09385824203491,268.0,2.97134375572205,3.0 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,6.0,6.0,2.0,0.0,251.791549682617,227.925369262695,2.0,54.0,7.77446889877319,0.0,0.0898816660046577,20.2299995422363,96.9955673217773,0.0,-0.0312512777745724,6.33209180831909,0.0,2.0,-0.0216246005147696,4.33209180831909,0.00188035704195499,4.7232346534729,282.010009765625,2.67316436767578,3.33209204673767 +InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,4.83950614929199,2.88000011444092,0.0,0.0,409.889038085938,418.554473876953,4.0,-1179869184.0,24.7854957580566,0.0,0.141942262649536,3.24000000953674,174.441711425781,1.0,-0.0716133192181587,10.4502935409546,1.0,0.0,-0.044579342007637,7.44227266311646,0.0684031695127487,7.04849243164062,369.029998779297,3.75046706199646,7.90347480773926 +InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.25,4.0,0.0,0.0,135.562606811523,119.192932128906,2.0,19.0,6.13445711135864,1.0,0.11703085154295,46.25,0.0,0.0,-0.0255871210247278,4.49827718734741,0.0,0.0,-0.0567383207380772,2.719651222229,0.0238100159913301,3.30902099609375,149.020004272461,1.65204572677612,0.0 +InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,3.9375,7.19999980926514,2.0,2.0,387.452789306641,369.910003662109,4.0,56.0,8.0,2.82842707633972,0.00670999940484762,0.0,185.932998657227,0.0,-0.00372301391325891,7.0,0.0,2.0,0.00121886190026999,5.0,0.000971426081378013,6.154700756073,385.0,2.91068363189697,4.0 +InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,2.93877553939819,1.75,0.0,0.0,558.199890136719,620.203002929688,0.0,80.0,26.9744453430176,5.65685415267944,0.181664764881134,40.4599990844727,259.969329833984,0.0,-0.0240414384752512,14.5676584243774,,6.0,-0.0577391237020493,30.6225395202637,-0.0239803940057755,6.31691455841064,106.040000915527,3.23580765724182,16.4316291809082 +InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,4.0,2.65088748931885,0.0,0.0,519.255737304688,551.062561035156,3.0,92.0,10.3599882125854,5.67623996734619,0.0506902299821377,12.0299997329712,322.82080078125,,-0.025633567944169,10.3323707580566,,5.0,-0.00412892922759056,10.3323707580566,0.0080105010420084,6.51650762557983,439.010009765625,3.63202738761902,7.33237028121948 +InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,13.4320983886719,13.2871971130371,0.0,2.0,746.705932617188,741.867126464844,4.0,388.0,21.0978755950928,5.08435297012329,0.53695148229599,52.5999984741211,668.157836914062,0.0,-0.333634793758392,18.9925518035889,0.0,0.0,0.117190361022949,18.9925518035889,-0.0435490682721138,11.7040605545044,1543.0400390625,7.01516723632812,17.9925518035889 +InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,4.0,4.0,0.0,0.0,88.4239807128906,75.6592254638672,0.0,24.0,5.71997594833374,0.0,0.231628805398941,47.5800018310547,10.7764472961426,0.0,-0.0080125154927373,4.33237028121948,0.0,0.0,-0.100561283528805,2.33237051963806,-0.0751581862568855,2.60153388977051,16.0200004577637,1.15432035923004,1.35998809337616 +InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,2.02500009536743,0.816326558589935,0.0,1.0,735.814514160156,905.466735839844,0.0,101.0,11.7744693756104,13.6409406661987,0.117957569658756,17.0699996948242,285.347045898438,0.0,-0.025341572239995,13.3320922851562,0.0,1.0,-0.0262378212064505,17.3283672332764,-0.00696497270837426,6.75318336486816,619.010009765625,4.86395740509033,5.66418409347534 +InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,3.40828394889832,2.28571438789368,0.0,0.0,441.793731689453,482.695373535156,0.0,80.0,19.6216793060303,5.11154460906982,0.0840796306729317,34.1399993896484,231.102996826172,,-0.00257960730232298,13.2248544692993,,6.0,-0.00837613362818956,16.5642127990723,-0.0256409123539925,5.70700454711914,106.040000915527,2.97706913948059,12.8885631561279 +InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.59999990463257,2.21453285217285,0.0,0.0,527.329528808594,586.346557617188,0.0,99.0,20.98166847229,5.85380077362061,0.103906683623791,60.1599998474121,300.232696533203,,-0.00255766417831182,14.3910398483276,,6.0,-0.0188367776572704,22.3388557434082,-0.0094991372898221,6.20700454711914,146.050003051758,3.18241095542908,14.0547485351562 +InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,3.0,4.0,1.0,0.0,73.0121459960938,56.7171516418457,1.0,14.0,5.13445711135864,0.0,0.0278645977377892,32.5900001525879,0.0,0.0,0.0015789350727573,3.719651222229,0.0,0.0,-0.0120510468259454,1.33209192752838,-0.00346018653362989,2.47177743911743,52.0200004577637,1.03554916381836,0.0 +InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.40828394889832,1.99111115932465,1.0,0.0,493.759979248047,543.41748046875,0.0,80.0,19.2616920471191,7.48569059371948,0.22220940887928,37.2999992370605,257.094512939453,,-0.068333700299263,12.6159210205078,,5.0,0.0103888707235456,17.5639343261719,-0.0687914490699768,5.79875659942627,135.029998779297,3.05296468734741,12.674220085144 +InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,10.0,10.0,0.0,0.0,497.798522949219,470.896453857422,2.0,150.0,11.3599882125854,0.0,0.0296331718564034,26.0200004577637,324.249298095703,0.0,-0.0120891109108925,10.1661853790283,0.0,0.0,-0.00252518872730434,8.16618537902832,-0.000196016044355929,7.94131135940552,979.010009765625,5.11535501480103,7.16618537902832 +InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,6.125,5.87755107879639,0.0,0.0,348.017974853516,333.520843505859,1.0,85.0,9.77446937561035,2.64805960655212,0.094791166484356,20.2299995422363,188.75129699707,0.0,-0.0441078767180443,8.33209228515625,0.0,0.0,-0.00416907155886292,7.66418409347534,0.000961046782322228,5.9303412437439,412.010009765625,3.45090413093567,5.33209180831909 +InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,13.0,13.0909090042114,0.0,0.0,672.7998046875,645.845764160156,2.0,254.0,14.3599882125854,0.0,0.0296331718564034,26.0200004577637,498.20947265625,0.0,-0.0120891109108925,13.1661853790283,0.0,0.0,-0.00252518872730434,11.1661853790283,-0.000196016044355929,10.0626316070557,1582.01000976562,6.61535501480103,10.1661853790283 +InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,6.07438039779663,3.76923084259033,0.0,0.0,776.751037597656,870.105224609375,0.0,259.0,18.6833953857422,10.1704950332642,0.17431016266346,43.3699989318848,720.509521484375,0.0,-0.0481340959668159,18.9373016357422,,12.0,-0.0235756859183311,22.989107131958,-0.00190581427887082,8.36811065673828,436.040008544922,4.72905445098877,17.1587371826172 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,2.34375,2.66666674613953,0.0,0.0,256.9697265625,253.423736572266,2.0,34.0,7.77446889877319,0.0,0.0844352319836617,20.2299995422363,24.9295864105225,0.0,-0.0301410686224699,6.33209180831909,0.0,0.0,-0.0126671520993114,6.66418409347534,0.000635935924947262,4.73167085647583,214.009994506836,2.32294201850891,1.0 +InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,4.0,4.0,0.0,0.0,156.73908996582,132.316009521484,2.0,24.0,5.35998821258545,0.0,0.0296331718564034,26.0200004577637,22.8305397033691,0.0,-0.0120891099795699,4.16618537902832,0.0,0.0,-0.0025251773186028,2.16618514060974,-0.000195963642909192,3.69867062568665,205.009994506836,2.11535501480103,1.16618525981903 +InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.51999998092651,1.48760330677032,0.0,0.0,617.538330078125,659.08349609375,0.0,54.0,94.5161819458008,4.29827976226807,0.0329069122672081,0.0,115.925437927246,,-0.00684474408626556,19.3053512573242,,6.0,-0.0162376016378403,73.8687896728516,0.00684474408626556,7.23732328414917,88.0199966430664,3.79131126403809,13.3053512573242 +InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,1.33333337306976,,0.0,0.0,848.63427734375,724.84375,0.0,9.0,335.915985107422,0.0,0.031667448580265,0.0,0.0,0.0,-0.0237505864351988,31.6977596282959,0.0,0.0,0.00791686214506626,0.0,0.0,8.1837387084961,4.03000020980835,4.39155054092407,0.0 +InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.22222232818604,3.0,0.0,1.0,243.511444091797,232.625213623047,1.0,24.0,22.559965133667,0.0,0.221600770950317,44.0800018310547,0.0,0.0,-0.0728827565908432,9.40175247192383,2.0,0.0,-0.110800169408321,14.748517036438,0.0728825405240059,4.29235076904297,34.0400009155273,2.07158923149109,0.0 +InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,2.51999998092651,1.79999995231628,0.0,0.0,346.684783935547,364.844573974609,4.0,54.0,9.13445663452148,2.30940103530884,0.237268537282944,21.2600002288818,106.41577911377,0.0,-0.104425899684429,8.99655437469482,0.0,0.0,-0.124974563717842,7.88583660125732,0.101698681712151,5.47716236114502,385.019989013672,3.14970850944519,3.0 +InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,2.31952667236328,8.0,0.0,0.0,493.097991943359,513.050903320312,5.0,52.0,9.35998821258545,0.0,0.0251940470188856,26.0200004577637,373.756896972656,0.0,-0.00602218974381685,8.16618537902832,0.0,0.0,-0.00643761642277241,6.16618537902832,-0.000122557787108235,7.28445720672607,657.010009765625,3.49578189849854,9.49855613708496 +InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,4.13265323638916,2.21453285217285,1.0,0.0,477.889282226562,527.120422363281,0.0,101.0,13.3234071731567,7.06555128097534,0.351640582084656,46.5299987792969,319.019897460938,,-0.154692515730858,12.3283681869507,,5.0,-0.0545608550310135,16.7670211791992,0.0967643857002258,6.07311105728149,251.029998779297,3.09839057922363,10.9925518035889 +InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,4.13265323638916,2.21453285217285,1.0,0.0,610.031677246094,671.35546875,1.0,101.0,19.8472099304199,5.55315780639648,0.173288702964783,32.5900001525879,400.731109619141,,-0.121180921792984,13.6161994934082,,5.0,0.0598193369805813,20.6858596801758,-0.042984988540411,6.837721824646,251.029998779297,3.55096817016602,14.2243795394897 +InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.72222232818604,1.70414197444916,0.0,0.0,487.7451171875,525.672973632812,3.0,67.0,9.0,5.85380077362061,0.00474509876221418,0.0,182.159240722656,,-0.000931941729504615,9.0,,3.0,-0.00120459171012044,10.0,-0.00050750479567796,6.23205089569092,369.0,3.23803377151489,4.0 +InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,4.83950614929199,5.87755107879639,1.0,1.0,322.956390380859,311.298675537109,3.0,74.0,10.5489377975464,2.37841415405273,0.272491365671158,26.2999992370605,179.935165405273,0.0,-0.18455383181572,8.99627590179443,0.0,1.0,0.077339380979538,8.66045951843262,-0.0248608682304621,5.88541078567505,328.019989013672,2.95679569244385,5.33209180831909 +InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,7.11111116409302,9.14285755157471,0.0,1.0,359.117279052734,339.638153076172,3.0,111.0,11.5489377975464,1.34123075008392,0.270854264497757,26.2999992370605,217.366500854492,0.0,-0.165358111262321,9.99627590179443,0.0,0.0,0.0505840219557285,7.66418409347534,-0.0157026406377554,6.8520302772522,535.02001953125,3.90403032302856,6.66418409347534 +InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,4.296875,2.77777767181396,0.0,0.0,423.609893798828,473.367034912109,0.0,126.0,15.8178520202637,5.65685415267944,0.114684239029884,68.2799987792969,282.708404541016,,0.00378092029131949,14.5462341308594,,6.0,-0.0181348770856857,18.321475982666,0.00140373723115772,5.83682155609131,124.059997558594,2.99887752532959,12.9891061782837 +InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,4.0,0.0,0.0,292.561614990234,246.932342529297,2.0,24.0,91.5161819458008,0.0,0.0603084452450275,0.0,41.9482917785645,0.0,-0.0199051816016436,15.3053512573242,0.0,0.0,0.00153926759958267,13.3053512573242,-0.0289087221026421,6.04924249649048,80.0199966430664,3.77746033668518,44.2580909729004 +InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,3.23966932296753,2.0,0.0,1.0,382.354583740234,407.981964111328,1.0,69.0,10.1344566345215,4.29827976226807,0.203130811452866,29.9599990844727,168.444000244141,0.0,-0.0719456821680069,9.66446208953857,0.0,3.0,-0.0165916122496128,9.8303689956665,0.0193646661937237,5.16486310958862,184.020004272461,2.71453881263733,5.8303689956665 +InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.44000005722046,0.639999985694885,2.0,0.0,156.441818237305,156.167953491211,1.0,20.0,5.77446889877319,0.0,0.147537589073181,13.1400003433228,0.0,0.0,-0.0772636160254478,5.66418409347534,0.0,1.0,0.0034948168322444,0.0,0.0,2.97716236114502,101.01000213623,1.76595902442932,0.0 +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%2C1-2H3,10.6875,7.02551031112671,0.0,2.0,971.58056640625,1044.66137695312,4.0,430.0,23.0978755950928,11.8791465759277,0.543782472610474,52.5999984741211,1061.470703125,0.0,-0.37078720331192,21.9925518035889,,4.0,0.163005366921425,28.9851036071777,-0.0435579419136047,12.1850347518921,1384.0400390625,7.12942743301392,25.9851036071777 +InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,4.88888883590698,2.77777767181396,0.0,1.0,525.747924804688,577.1376953125,0.0,138.0,13.9089260101318,8.04132747650146,0.375940561294556,50.0900001525879,382.135833740234,,-0.224324896931648,13.1624612808228,,4.0,0.0857033133506775,16.9928302764893,-0.035259522497654,6.57311105728149,229.029998779297,3.3614706993103,11.660737991333 +InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,9.0740737915039,5.77777767181396,0.0,3.0,588.899108886719,621.6357421875,6.0,177.0,21.0068016052246,2.83482241630554,0.890281796455383,82.1399993896484,803.0888671875,1.0,-0.734475255012512,18.4873828887939,0.0,0.0,0.798027396202087,26.4799346923828,-1.23931050300598,9.51802349090576,660.070007324219,4.88291120529175,34.788459777832 +InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,3.3950617313385,2.49307489395142,0.0,0.0,430.265991210938,487.8076171875,1.0,98.0,18.3681640625,5.85380077362061,0.34550267457962,26.0200004577637,336.720397949219,,-0.187499850988388,14.4933252334595,,5.0,0.0828855559229851,21.1528358459473,-0.0453797727823257,5.82125902175903,157.050003051758,3.03263783454895,20.3544292449951 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.59999990463257,2.21453285217285,0.0,1.0,667.420104980469,742.136169433594,0.0,95.0,27.559965133667,6.83080291748047,0.152803882956505,44.0800018310547,465.261535644531,,-0.0610834360122681,15.4017524719238,,5.0,0.0195788647979498,24.755241394043,-0.0640997514128685,6.94705104827881,146.039993286133,3.59553408622742,27.9870414733887 +InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,3.0,4.0,0.0,0.0,106.089729309082,83.7223052978516,2.0,14.0,4.35998821258545,0.0,0.0296333432197571,26.0200004577637,0.0,0.0,-0.0120881423354149,3.16618514060974,0.0,0.0,-0.00252103852108121,1.16618525981903,-0.000207490578759462,2.99156379699707,132.009994506836,1.61535501480103,0.0 +InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,2.72222232818604,1.70414197444916,0.0,0.0,475.268951416016,516.411743164062,1.0,67.0,17.4872226715088,5.85380077362061,0.0804126188158989,20.2299995422363,164.402740478516,,-0.0270430836826563,11.2838296890259,,5.0,-0.00135584606323391,16.5193958282471,0.00203238637186587,5.81315803527832,184.020004272461,3.02858734130859,6.61592149734497 +InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.59999990463257,2.21453285217285,0.0,0.0,444.764465332031,495.660827636719,0.0,89.0,14.0433835983276,5.85380077362061,0.141830280423164,80.3899993896484,293.870300292969,,0.00111918337643147,12.7713947296143,,6.0,-0.0298900306224823,17.2107582092285,-0.0702929496765137,5.52032470703125,179.050003051758,2.83907103538513,13.9017562866211 +InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,3.0,4.0,0.0,0.0,81.9915924072266,65.1293182373047,2.0,14.0,5.13445711135864,0.0,0.127010121941566,46.25,0.0,0.0,-0.0337489172816277,3.49827718734741,0.0,0.0,-0.0580213516950607,1.55346596240997,0.0282652117311954,2.43877744674683,88.0199966430664,1.22447609901428,0.0 +InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,4.296875,4.59183692932129,0.0,0.0,637.036560058594,681.915161132812,2.0,133.0,12.7744693756104,4.44554471969604,0.0722743794322014,20.2299995422363,446.368988037109,,-0.0152219869196415,12.3320922851562,,5.0,-0.0169625096023083,11.3320922851562,-0.00777191715314984,7.74817848205566,652.010009765625,4.34139728546143,8.33209228515625 +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%2C1-2H3,11.484375,11.324444770813,2.0,2.0,628.878173828125,623.559692382812,4.0,288.0,19.0978755950928,5.05460739135742,0.547123789787292,52.5999984741211,552.829406738281,0.0,-0.360617637634277,16.9925518035889,0.0,2.0,0.186753869056702,17.6567363739014,-0.0341979824006557,10.0303344726562,985.039978027344,5.71874380111694,16.6567363739014 +InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,9.67901229858398,0.0,0.0,580.131408691406,571.311096191406,6.0,236.0,25.7482891082764,0.0,0.550389409065247,54.5699996948242,609.612976074219,0.0,-0.579319775104523,26.7372817993164,0.0,0.0,0.583196222782135,26.721622467041,-0.310027956962585,11.6681098937988,1577.05004882812,7.08333921432495,26.721622467041 +InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,5.625,3.78698229789734,0.0,0.0,498.759460449219,514.868774414062,2.0,135.0,11.7744693756104,3.94154000282288,0.142325967550278,9.22999954223633,316.722625732422,,-0.0705810636281967,11.6641836166382,,6.0,-0.0114163802936673,10.9962759017944,0.00818302296102047,6.91631984710693,515.010009765625,4.11058950424194,7.66418409347534 +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%29,5.18559551239014,3.59183669090271,0.0,1.0,851.107299804688,937.197570800781,0.0,170.0,30.9199523925781,6.4474196434021,0.263285994529724,35.8300018310547,714.386352539062,1.0,-0.211180791258812,19.0664920806885,,6.0,0.164931923151016,35.3469047546387,-0.107838593423367,9.34147834777832,394.049987792969,4.66078186035156,19.508487701416 +InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,3.23966932296753,2.0,0.0,0.0,432.434173583984,456.961700439453,2.0,77.0,9.35998821258545,5.18735837936401,0.0781053677201271,12.8900003433228,173.076263427734,0.0,-0.0343853570520878,9.33237075805664,0.0,3.0,-0.00732326786965132,9.33237075805664,0.000308536895317957,5.88637113571167,328.010009765625,3.24182462692261,4.16618537902832 +InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,5.0,5.33333349227905,0.0,0.0,256.993591308594,226.553848266602,2.0,38.0,21.4255065917969,0.0,0.0883312448859215,0.0,73.07763671875,0.0,-0.0346587747335434,8.90347480773926,2.0,0.0,-0.00149221054743975,6.90347480773926,0.00894169975072145,5.09621381759644,139.020004272461,3.10356736183167,5.90347480773926 +InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,1.74222218990326,1.70414197444916,0.0,0.0,475.127197265625,531.43994140625,4.0,56.0,9.77446937561035,0.0,0.154891967773438,9.22999954223633,154.188095092773,0.0,-0.0497996956110001,9.66418361663818,0.0,0.0,-0.0458194985985756,8.0,0.0146049540489912,6.82246208190918,553.010009765625,3.61535501480103,4.0 +InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,4.0,4.0,0.0,0.0,149.694702148438,126.857109069824,2.0,24.0,5.71997594833374,0.0,0.061121940612793,52.0400009155273,21.0899085998535,0.0,-0.0200450010597706,4.33237028121948,0.0,0.0,0.00138093659188598,2.33237051963806,-0.029267393052578,3.27602076530457,176.020004272461,1.81649661064148,1.35998809337616 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,4.48148155212402,2.72108840942383,0.0,0.0,470.041442871094,534.813110351562,0.0,135.0,17.592321395874,5.85380077362061,0.184786841273308,88.5100021362305,394.561065673828,,0.0112488958984613,15.8783264160156,,6.0,-0.0279140081256628,22.5391273498535,-0.0653604194521904,6.20668458938599,133.070007324219,3.13915109634399,19.4236030578613 +InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,4.13265323638916,1.9753086566925,1.0,0.0,482.715423583984,534.674194335938,0.0,97.0,13.3234071731567,6.23320865631104,0.355402946472168,46.5299987792969,336.411285400391,,-0.1446892619133,12.3283681869507,,5.0,-0.0412480942904949,18.0991134643555,0.0059525347314775,6.07311105728149,251.029998779297,3.10437345504761,12.7670211791992 +InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,12.0,12.0,0.0,0.0,577.542541503906,554.667053222656,1.0,216.0,13.3599882125854,0.0,0.09846381098032,23.7900009155273,413.832092285156,0.0,-0.0162158533930779,12.1661853790283,0.0,0.0,-0.0282709784805775,10.1661853790283,-0.00442190608009696,9.01828098297119,1069.01000976562,5.78426694869995,9.16618537902832 +InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.23966932296753,2.0,0.0,0.0,326.585784912109,350.343994140625,0.0,69.0,10.9089260101318,3.04182171821594,0.0571355521678925,34.1399993896484,126.101943969727,,0.000768145197071135,10.2731170654297,,6.0,-0.0163359250873327,10.660737991333,-0.0120759401470423,4.65046167373657,124.029998779297,2.49943876266479,6.49455308914185 +InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,2.51999998092651,2.22222232818604,0.0,0.0,341.209716796875,349.527862548828,3.0,41.0,8.77446937561035,0.5,0.0841188654303551,20.2299995422363,57.6082992553711,0.0,-0.0306092798709869,7.33209180831909,0.0,0.0,-0.0112728346139193,9.99627590179443,-8.96886267582886e-05,5.6019139289856,305.010009765625,2.7056577205658,2.0 +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-1,6.80529308319092,3.0625,0.0,3.0,1152.291015625,1327.97204589844,3.0,1935228928.0,28.0604515075684,4.22385740280151,0.345757186412811,100.099998474121,1581.49328613281,0.0,-0.207821100950241,18.9987106323242,0.0,0.0,0.177105411887169,35.9934196472168,-0.282187759876251,10.2650566101074,817.059997558594,5.77244710922241,38.6536483764648 +InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,4.296875,2.25,0.0,0.0,679.105163574219,758.779113769531,0.0,140.0,12.3599882125854,9.02609539031982,0.0791390165686607,12.8900003433228,539.418640136719,,-0.0437047258019447,13.3323707580566,,7.0,0.000798790482804179,14.1661853790283,0.00336011056788266,6.64336585998535,352.010009765625,3.92109823226929,10.1661853790283 +InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,7.0,7.19999980926514,0.0,0.0,323.898345947266,297.338684082031,2.0,74.0,8.35998821258545,0.0,0.0296331718564034,26.0200004577637,156.612869262695,0.0,-0.0120891109108925,7.16618537902832,0.0,0.0,-0.00252518872730434,5.16618537902832,-0.000196016044355929,5.81999111175537,520.010009765625,3.61535501480103,4.16618537902832 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,4.0,4.0,2.0,0.0,206.063125610352,174.897933959961,1.0,24.0,20.4255065917969,0.0,0.0772592276334763,0.0,28.1061096191406,0.0,-0.0332078598439693,7.90347480773926,2.0,1.0,0.0113530382514,5.90347480773926,-0.0365978591144085,4.12959432601929,44.0200004577637,2.19801902770996,8.71275329589844 +InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,4.296875,2.49307489395142,0.0,1.0,560.180541992188,621.234375,1.0,122.0,14.3234071731567,6.83080291748047,0.334244310855865,46.5299987792969,458.888580322266,,-0.120324537158012,13.3283681869507,,6.0,-0.0198374856263399,18.3246440887451,-0.0936195105314255,6.99576091766357,352.029998779297,3.52813720703125,15.2093982696533 +InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,4.296875,2.25,1.0,0.0,691.631530761719,774.900512695312,0.0,112.0,57.5814971923828,6.60385465621948,0.373808860778809,46.5299987792969,562.1337890625,,-0.150770723819733,18.9810428619385,,5.0,-0.0715376883745193,38.9343490600586,0.092466413974762,7.95972204208374,229.039993286133,3.99703764915466,33.1598777770996 +InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,6.07438039779663,3.49519896507263,0.0,1.0,821.005004882812,919.78564453125,0.0,238.0,18.3234062194824,11.4499855041504,0.308171808719635,46.5299987792969,814.431091308594,,-0.16556915640831,18.3283672332764,,11.0,0.0665507242083549,24.3209190368652,-0.130318507552147,8.45986270904541,489.029998779297,4.82401323318481,21.2056732177734 +InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.31952667236328,0.996539771556854,0.0,0.0,446.05419921875,506.601531982422,1.0,70.0,9.77446937561035,6.6689920425415,0.145050957798958,13.1400003433228,172.57861328125,,-0.0684775412082672,10.6641836166382,,5.0,-0.00928083527833223,9.66418361663818,0.00477154599502683,5.13186311721802,252.009994506836,3.17370295524597,4.33209180831909 +InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,381.779815673828,402.901947021484,1.0,58.0,8.35998821258545,5.65685415267944,0.0168173983693123,26.0200004577637,85.6713714599609,,-0.00572856608778238,8.16618537902832,,5.0,-0.0038037549238652,7.33237028121948,-0.000120649856398813,4.88675117492676,233.009994506836,2.61004233360291,2.16618514060974 +InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,4.296875,2.49307489395142,0.0,1.0,513.280578613281,571.369995117188,0.0,122.0,15.0978765487671,6.83080291748047,0.398556590080261,66.7600021362305,419.183258056641,,-0.212508544325829,13.6604595184326,,5.0,0.112766079604626,19.3209190368652,-0.184617355465889,6.44297456741333,268.040008544922,3.25174403190613,16.3159580230713 +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%29,5.36507940292358,4.16528940200806,0.0,1.0,821.576171875,907.843078613281,3.0,205.0,16.9089260101318,6.29469060897827,0.280054688453674,41.8199996948242,778.371337890625,,-0.258700877428055,16.3286457061768,,5.0,0.197142720222473,20.8266448974609,-0.0864437744021416,9.61207675933838,814.030029296875,4.87404251098633,16.3286457061768 +InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,3.40828394889832,2.28571438789368,0.0,1.0,485.870361328125,527.351806640625,1.0,80.0,11.1344566345215,6.4474196434021,0.138882786035538,43.0900001525879,284.541778564453,,-0.0349896587431431,10.4982776641846,,6.0,-0.027365155518055,11.9965543746948,0.00495337741449475,5.79499959945679,271.019989013672,3.06416654586792,7.99655437469482 +InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,4.88888883590698,3.11418676376343,0.0,1.0,554.621887207031,599.886474609375,2.0,140.0,13.9089260101318,7.73231601715088,0.287610024213791,52.3199996948242,414.201385498047,,-0.189837872982025,13.1624612808228,,5.0,0.0801753774285316,15.9928302764893,-0.0148130692541599,6.91035461425781,397.029998779297,3.76407265663147,11.8266448974609 +InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,4.296875,2.49307489395142,1.0,0.0,562.629028320312,632.089904785156,0.0,112.0,22.3961486816406,7.48569059371948,0.223125174641609,51.2099990844727,399.850280761719,,-0.0529836043715477,15.5569467544556,,5.0,0.0025620695669204,24.1801338195801,-0.0273873843252659,6.61525297164917,124.050003051758,3.41811323165894,18.2086448669434 +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-1,4.76033067703247,3.11111116409302,0.0,1.0,357.433959960938,383.633331298828,0.0,820130816.0,14.2127227783203,4.74510288238525,0.264795362949371,40.1300010681152,144.976303100586,,-0.138900905847549,9.66418361663818,,0.0,0.0180205646902323,10.3283681869507,-0.010925030335784,4.29499959945679,106.029998779297,2.36480784416199,6.32836771011353 +InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,2.25,4.0,0.0,0.0,167.088851928711,146.767623901367,2.0,19.0,5.35998821258545,1.0,0.0270461514592171,26.0200004577637,0.0,0.0,-0.00855119153857231,4.16618537902832,0.0,0.0,-0.00479202764108777,2.16618514060974,-0.000179856477188878,3.86180734634399,205.009994506836,2.026038646698,0.0 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,4.13265323638916,2.21453285217285,1.0,0.0,438.410339355469,487.488220214844,0.0,89.0,13.6833953857422,5.67623996734619,0.198114588856697,51.2099990844727,303.690582275391,,-0.0441579595208168,12.6052093505859,,5.0,0.00398724107071757,16.4911079406738,-0.0457524955272675,5.55870962142944,146.039993286133,2.94048285484314,14.3763866424561 +InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,2.72222232818604,1.70414197444916,0.0,0.0,558.776123046875,607.754333496094,1.0,67.0,24.4255065917969,5.85380077362061,0.0567921362817287,0.0,200.168319702148,0.0,-0.0130182961001992,12.9034748077393,,5.0,-0.0301889162510633,25.519702911377,0.0164602305740118,6.49983787536621,153.020004272461,3.37192726135254,9.85521221160889 +InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,3.80622839927673,2.04081630706787,0.0,1.0,839.675109863281,951.560607910156,1.0,106.0,35.9127311706543,5.08567523956299,0.213363349437714,17.0699996948242,657.121887207031,0.0,-0.0360704883933067,18.1873035430908,,6.0,-0.0591859854757786,47.7518539428711,-0.0200085733085871,8.46462917327881,157.039993286133,4.31564807891846,33.0676116943359 +InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,8.10000038146973,10.0,0.0,1.0,470.746429443359,451.030609130859,2.0,139.0,11.7744693756104,2.07099652290344,0.121041655540466,17.0699996948242,306.642181396484,0.0,-0.0234891343861818,10.3320922851562,0.0,1.0,-0.0351925380527973,8.33209228515625,-0.00172985868994147,7.85799598693848,790.010009765625,4.76478433609009,7.33209180831909 +InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,3.40828394889832,1.99111115932465,0.0,1.0,451.836090087891,495.088043212891,0.0,76.0,11.9089260101318,5.55315780639648,0.157259330153465,64.3099975585938,269.640167236328,,-0.0620666518807411,10.8303689956665,,5.0,0.0165683850646019,13.9928302764893,-0.0794019550085068,5.20382833480835,199.029998779297,2.77456378936768,10.6565818786621 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,3.0,4.0,0.0,0.0,71.0493621826172,56.3414535522461,1.0,14.0,4.77446889877319,0.0,0.110649704933167,20.2299995422363,0.0,0.0,-0.0633222535252571,3.33209204673767,0.0,0.0,0.00563787436112761,1.33209192752838,0.00235952413640916,2.23167061805725,37.0099983215332,0.95845627784729,0.0 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,4.88888883590698,2.77777767181396,0.0,1.0,528.716003417969,576.44873046875,2.0,127.0,14.3234071731567,6.5518536567688,0.332711815834045,46.5299987792969,444.520233154297,,-0.188510850071907,13.3283681869507,,5.0,0.0865993350744247,17.6567363739014,-0.145152628421783,6.78021812438965,352.029998779297,3.70498728752136,15.5414896011353 +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%2Fs1,5.8938775062561,3.34710741043091,1.0,1.0,1800.93994140625,2149.39819335938,4.0,311.0,21.7744693756104,9.32338905334473,0.0759923309087753,20.2299995422363,2788.46508789062,0.0,-0.0219053737819195,22.3320922851562,0.0,1.0,-0.0146848103031516,38.6641845703125,0.00042645403300412,14.5432252883911,2716.01000976562,8.65949440002441,33.3320922851562 +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-1,4.13265323638916,3.26530623435974,0.0,0.0,615.638793945312,634.633850097656,0.0,-1474836480.0,121.998649597168,3.04182171821594,0.114621914923191,0.0,347.911804199219,,-0.0831901207566261,10.664740562439,,0.0,0.0192621946334839,11.3323707580566,0.00600936589762568,9.43906593322754,466.019989013672,4.38555717468262,7.16618537902832 +InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,3.92000007629395,2.38016533851624,0.0,0.0,435.182708740234,454.316772460938,6.0,81.0,10.079963684082,0.0,0.19924034178257,41.2900009155273,209.217834472656,1.0,-0.104994580149651,9.99711132049561,0.0,0.0,-0.105872131884098,8.7199764251709,0.154904410243034,5.76720476150513,504.029998779297,3.56403827667236,5.4985556602478 +InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,4.0,3.11111116409302,0.0,4.0,849.533142089844,898.04638671875,0.0,70.0,56.2765197753906,0.0,0.195325762033463,0.0,542.155151367188,0.0,-0.0433839522302151,20.7104244232178,6.0,2.0,-0.0667404532432556,62.2741928100586,-0.00285590719431639,8.80336093902588,9.0600004196167,4.15168046951294,46.6579627990723 +InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,5.671875,4.15224933624268,0.0,2.0,617.083984375,654.369567871094,2.0,163.0,14.5489377975464,5.66530609130859,0.273807913064957,26.2999992370605,440.771453857422,,-0.19857931137085,13.9962759017944,,5.0,0.113355398178101,16.3246440887451,-0.0566760562360287,7.61746168136597,469.019989013672,4.06471395492554,9.99627590179443 +InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.0,4.0,0.0,0.0,101.964263916016,81.2007675170898,2.0,14.0,12.4872226715088,0.0,0.144259199500084,20.2299995422363,0.0,0.0,-0.0369667001068592,5.28382921218872,1.0,0.0,-0.0696160346269608,3.93198561668396,0.034453134983778,2.99532055854797,52.0200004577637,1.61801147460938,0.0 +InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.22222232818604,1.33333337306976,0.0,0.0,233.878387451172,233.878387451172,0.0,36.0,6.0,0.0,0.0,0.0,0.0,,0.0,6.0,,6.0,0.0,3.0,0.0,3.46410155296326,114.0,2.0,0.0 +InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,1.75,0.0,0.0,895.823791503906,992.0908203125,0.0,76.0,140.548736572266,5.11154460906982,0.114106245338917,20.2299995422363,494.115631103516,,-0.0149421878159046,27.2901191711426,,6.0,-0.0450074598193169,63.3041877746582,-0.0095881773158908,9.4937973022461,79.0400009155273,4.82424879074097,154.064392089844 +InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.18559551239014,2.75,0.0,1.0,802.380126953125,900.847961425781,0.0,183.0,14.7744693756104,11.7705345153809,0.12397638708353,17.0699996948242,766.976013183594,0.0,-0.0403015948832035,15.3320922851562,,11.0,-0.018432579934597,19.3283672332764,-0.00318840402178466,7.68175077438354,443.010009765625,4.52549123764038,15.3283681869507 +InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,7.11111116409302,7.0,0.0,1.0,364.535552978516,348.049713134766,3.0,107.0,11.5489377975464,2.30526971817017,0.268475741147995,26.2999992370605,241.074554443359,0.0,-0.166817396879196,9.99627590179443,0.0,0.0,0.0585951693356037,8.99627590179443,-0.0217748712748289,6.8520302772522,535.02001953125,3.96469044685364,7.99627590179443 +InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,2.31952667236328,8.0,0.0,0.0,675.666687011719,712.807495117188,6.0,52.0,15.1277532577515,0.0,0.0244091507047415,25.2999992370605,494.99853515625,0.0,-0.00873476453125477,11.3395700454712,0.0,0.0,-0.00707833096385002,6.0,0.00255358102731407,8.22474479675293,604.010009765625,4.22474479675293,9.0 +InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,5.91499996185303,3.22560000419617,0.0,2.0,723.374877929688,813.697204589844,0.0,195.0,18.4578647613525,8.09800910949707,0.57926207780838,78.620002746582,779.27294921875,,-0.393903344869614,17.1587371826172,,4.0,0.214499562978745,25.8194751739502,-0.129430592060089,8.4423942565918,466.049987792969,4.15970230102539,22.0960388183594 +InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,5.14285707473755,7.19999980926514,0.0,1.0,263.454132080078,246.504547119141,1.0,65.0,9.54893779754639,1.80720400810242,0.191857397556305,37.2999992370605,121.001556396484,0.0,-0.0930832847952843,7.66418409347534,0.0,0.0,0.00166334968525916,5.66418409347534,-0.00427390495315194,5.18388891220093,305.019989013672,2.98839116096497,4.66418409347534 +InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,2.34375,2.66666674613953,0.0,0.0,283.377380371094,278.292022705078,3.0,34.0,7.77446889877319,0.0,0.070335641503334,20.2299995422363,29.1795787811279,0.0,-0.0165177080780268,6.33209180831909,0.0,0.0,-0.0177779365330935,6.66418409347534,-0.000879490573424846,5.36142730712891,358.010009765625,2.84492707252502,1.0 +InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,3.3950617313385,1.5625,0.0,0.0,991.575927734375,1146.26867675781,0.0,102.0,51.3382377624512,0.0,0.226349651813507,20.2299995422363,752.326538085938,0.0,-0.00179769203532487,22.0907783508301,5.0,6.0,-0.111216224730015,77.8965454101562,-0.0553342513740063,9.11668109893799,37.060001373291,4.55834054946899,58.8057632446289 +InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,3.20000004768372,5.33333349227905,0.0,1.0,142.036056518555,125.86506652832,3.0,31.0,7.54893827438354,0.5,0.27106586098671,26.2999992370605,38.3261260986328,0.0,-0.165058046579361,5.99627590179443,0.0,0.0,0.0493601150810719,3.33209204673767,-0.0141551475971937,4.02360343933105,139.020004272461,1.90403020381927,2.33209204673767 +InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.22222232818604,3.0,0.0,1.0,198.163223266602,185.135986328125,3.0,24.0,6.77446889877319,0.0,0.120105996727943,17.0699996948242,0.0,0.0,-0.0240783374756575,5.33209180831909,0.0,1.0,-0.0323649272322655,4.66418409347534,-0.00360973225906491,4.48559856414795,195.009994506836,2.14749979972839,0.0 +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%29,6.80529308319092,6.47933864593506,0.0,0.0,862.743591308594,942.258361816406,3.0,-359738400.0,26.9456043243408,6.88320255279541,0.426204115152359,99.1100006103516,605.080078125,1.0,-0.297101676464081,28.0565242767334,0.0,0.0,0.0765573084354401,14.664740562439,-0.0230585914105177,9.9805326461792,817.070007324219,5.96253728866577,11.6923589706421 +InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,5.02422142028809,3.0,0.0,1.0,524.327514648438,582.343811035156,0.0,153.0,16.4578647613525,7.06555128097534,0.337454110383987,60.439998626709,422.677947998047,,-0.197711333632469,15.2693929672241,,5.0,0.0887116268277168,20.3211975097656,-0.031949657946825,6.88960790634155,244.050003051758,3.47661900520325,14.8229207992554 +InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,6.125,4.5,0.0,0.0,391.716217041016,381.131378173828,3.0,74.0,9.77446937561035,3.49413561820984,0.0831926763057709,20.2299995422363,226.124649047852,0.0,-0.0340108722448349,8.33209228515625,0.0,0.0,-0.00637883879244328,8.66418361663818,-0.00116552773397416,6.56009769439697,604.010009765625,3.95518612861633,6.66418409347534 +InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,10.0833330154419,12.0,0.0,1.0,587.341979980469,567.58447265625,2.0,203.0,13.7744693756104,2.17015647888184,0.121041655540466,17.0699996948242,422.221496582031,0.0,-0.0234891343861818,12.3320922851562,0.0,1.0,-0.0351925380527973,10.3320922851562,-0.00172985868994147,9.27220916748047,1140.01000976562,5.76478433609009,9.33209228515625 +InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,3.80622839927673,2.49307489395142,0.0,0.0,709.911804199219,787.698608398438,3.0,124.0,12.7744693756104,6.01988220214844,0.0558780655264854,20.2299995422363,539.443115234375,,-0.0179907437413931,12.3320922851562,,5.0,-0.0117741152644157,16.6641845703125,-0.00129565340466797,7.96372127532959,652.010009765625,4.3556342124939,10.3320922851562 +InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,4.0,2.28571438789368,1.0,0.0,579.768676757812,619.508666992188,1.0,90.0,17.7127532958984,7.41257619857788,0.0492447651922703,0.0,358.430084228516,,-0.0244551934301853,11.9517374038696,,5.0,-0.000940461060963571,14.9034748077393,0.000692020868882537,6.43485832214355,271.010009765625,3.67362785339355,10.9034748077393 +InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.59999990463257,1.9753086566925,0.0,0.0,1178.51342773438,1304.70703125,0.0,99.0,233.41178894043,6.60385465621948,0.161750257015228,44.0200004577637,752.445556640625,,-0.0373349040746689,30.6301174163818,,5.0,-0.0306542292237282,80.4097900390625,0.0178541671484709,9.6200532913208,86.0400009155273,4.88737678527832,158.566802978516 +InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,3.3950617313385,2.49307489395142,0.0,0.0,425.601318359375,480.899688720703,1.0,98.0,18.3681640625,5.85380077362061,0.348640501499176,26.0200004577637,333.564880371094,,-0.179146513342857,14.4933252334595,,5.0,0.0890256240963936,21.5684356689453,-0.13411046564579,5.82125902175903,157.050003051758,3.03263783454895,21.9109992980957 +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%2C1-2H3,6.25,3.48444437980652,0.0,0.0,832.905029296875,959.470458984375,2.0,189.0,21.592321395874,7.58543252944946,0.182835400104523,88.5100021362305,1111.48291015625,,0.00676719145849347,19.8783264160156,,5.0,-0.0217955131083727,31.8712196350098,-0.0448708906769753,9.41379165649414,569.070007324219,5.03719806671143,31.2266788482666 +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,5.671875,3.32409977912903,0.0,1.0,669.868774414062,732.821533203125,2.0,230196192.0,21.4327297210693,7.00166988372803,0.149913445115089,24.3899993896484,502.116668701172,0.0,-0.0812104940414429,13.664740562439,,0.0,-0.00811877008527517,11.3323707580566,0.0126525918021798,8.18002986907959,520.030029296875,4.26117849349976,9.66474056243896 +InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,3.0,4.0,0.0,0.0,99.7112579345703,79.0205688476562,2.0,14.0,4.71997594833374,0.0,0.0673389583826065,52.0400009155273,0.0,0.0,-0.0168347395956516,3.33237051963806,0.0,0.0,-0.0336694791913033,1.35998809337616,0.0168347395956516,2.56891417503357,109.019996643066,1.31649661064148,0.0 +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%2C1-2H3,6.24567461013794,3.34710741043091,0.0,0.0,1764.46069335938,2087.84399414062,2.0,330.0,53.3999519348145,11.9187173843384,0.24576410651207,40.4599990844727,2563.7197265625,0.0,-0.0381821095943451,30.471134185791,4.0,10.0,-0.145644918084145,66.6702117919922,0.0521703064441681,14.2394018173218,736.059997558594,7.52440166473389,61.7035903930664 +InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.63265311717987,0.979591846466064,0.0,0.0,467.877197265625,486.367797851562,2.0,29.0,55.3858451843262,2.38110160827637,0.0575945116579533,28.2399997711182,0.0,0.0,-0.0193895921111107,14.9922456741333,0.0,0.0,-0.0199024472385645,24.413890838623,0.0104947844520211,5.88737630844116,139.020004272461,4.18244075775146,0.0 +InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.40828394889832,1.75,0.0,0.0,551.184143066406,608.357971191406,1.0,74.0,18.0727424621582,6.4474196434021,0.125796630978584,23.7900009155273,303.427215576172,,-0.0284726526588202,12.1179227828979,,4.0,-0.0203841160982847,19.1875820159912,-0.0315805450081825,6.31315803527832,166.020004272461,3.28457045555115,14.8443031311035 +InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.25,4.0,1.0,1.0,250.480194091797,224.30989074707,0.0,19.0,28.1382598876953,1.0,0.0976628810167313,0.0,0.0,0.0,-0.0319355763494968,9.85521221160889,3.0,0.0,-0.0436616763472557,17.4255065917969,0.0267658121883869,4.47903060913086,5.03000020980835,2.07722210884094,0.0 +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%29,5.91499996185303,3.81096410751343,0.0,1.0,802.583129882812,886.057067871094,1.0,201.0,17.268913269043,6.4474196434021,0.361402928829193,45.060001373291,839.272521972656,,-0.313795208930969,16.8272018432617,,5.0,0.216979131102562,22.3252010345459,-0.09962410479784,9.4819402694702,751.039978027344,4.65874338150024,18.8269233703613 +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%2C1-2H3,6.96320009231567,4.56599283218384,0.0,0.0,1099.60949707031,1237.93249511719,4.0,247.0,55.5998229980469,3.48040437698364,0.571382164955139,82.4800033569336,1381.26000976562,0.0,-0.443670034408569,38.3745613098145,3.0,3.0,0.329808801412582,63.9124336242676,-0.25175353884697,13.6315879821777,535.090026855469,8.70742702484131,60.8240852355957 +InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,4.13265323638916,2.5,0.0,1.0,552.240356445312,598.297607421875,1.0,113.0,12.1344566345215,8.42163562774658,0.137390077114105,43.0900001525879,362.955688476562,,-0.0364430397748947,11.4982776641846,,6.0,-0.0264582820236683,14.3286466598511,0.00258159916847944,6.50210618972778,374.019989013672,3.62482666969299,8.8303689956665 +InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.25,4.0,0.0,0.0,145.791488647461,128.6171875,3.0,19.0,5.77446889877319,1.0,0.0831938609480858,20.2299995422363,0.0,0.0,-0.0340047217905521,4.33209180831909,0.0,0.0,-0.00635155150666833,2.66418385505676,-0.00124065729323775,3.73167061805725,176.009994506836,1.8791766166687,0.0 +InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,9.0,9.14285755157471,0.0,0.0,698.294372558594,660.261840820312,6.0,122.0,22.2555065155029,0.0,0.0553007423877716,50.5999984741211,423.092407226562,0.0,-0.0291747413575649,15.6791410446167,0.0,0.0,-0.0144477123394608,16.4673233032227,0.0287320986390114,8.69213008880615,639.02001953125,6.37831497192383,9.33957004547119 +InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.22222232818604,1.33333337306976,0.0,0.0,211.321029663086,211.235198974609,0.0,36.0,6.35998821258545,0.0,0.0791397169232368,12.8900003433228,0.0,0.0,-0.0437007546424866,6.33237028121948,0.0,3.0,0.000813454913441092,3.16618514060974,0.00331744039431214,3.33396482467651,91.0100021362305,1.84973108768463,0.0 +InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,5.0,5.33333349227905,0.0,0.0,210.80305480957,185.226409912109,2.0,38.0,6.35998821258545,0.0,0.0296331718564034,26.0200004577637,59.6695976257324,0.0,-0.0120891109108925,5.16618537902832,0.0,0.0,-0.00252518872730434,3.16618514060974,-0.000196016000700183,4.40577745437622,294.010009765625,2.61535501480103,2.16618514060974 +InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.20000004768372,3.0,0.0,0.0,310.086273193359,289.183959960938,2.0,29.0,29.1382598876953,2.0,0.149364098906517,0.0,32.0823135375977,0.0,-0.0248940158635378,10.8552122116089,3.0,0.0,-0.0746820494532585,23.3289813995361,-3.46944695195361e-18,5.39324426651001,70.0299987792969,3.07471776008606,8.71275329589844 +InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,4.0,2.65088748931885,0.0,0.0,485.912841796875,515.63671875,1.0,102.0,10.7744693756104,7.00378656387329,0.0561559088528156,20.2299995422363,267.409027099609,,-0.0182655863463879,10.3320922851562,,5.0,-0.011628333479166,10.6641836166382,-0.000778950634412467,6.17082834243774,394.010009765625,3.6056342124939,6.33209180831909 +InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.36507940292358,2.57142853736877,1.0,0.0,827.103698730469,956.59130859375,0.0,147.0,62.4904251098633,5.08567523956299,0.44661208987236,80.6699981689453,1018.21472167969,,-0.121785074472427,23.2541599273682,,5.0,-0.0694768130779266,49.3147354125977,0.0156904235482216,9.14608192443848,231.070007324219,4.50844240188599,50.1406707763672 +InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.59999990463257,1.9753086566925,0.0,0.0,628.995300292969,705.429748535156,0.0,99.0,27.559965133667,6.60385465621948,0.219699308276176,44.0200004577637,406.621185302734,,-0.0362809859216213,15.4017524719238,,5.0,-0.0604977905750275,29.6674747467041,0.0258598495274782,6.81691455841064,86.0400009155273,3.48580765724182,25.1841659545898 +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%29,5.02422142028809,3.32409977912903,0.0,1.0,780.319885253906,855.311401367188,1.0,155.0,29.559965133667,7.57937431335449,0.186987280845642,32.5900001525879,621.462097167969,0.0,-0.0831747055053711,17.5679378509521,,6.0,-0.00109663745388389,32.6824417114258,-0.022501839324832,8.60137176513672,328.040008544922,4.60340785980225,18.1761169433594 +InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,7.0,7.19999980926514,0.0,0.0,301.117340087891,277.572448730469,2.0,74.0,8.77446937561035,0.0,0.0834003686904907,20.2299995422363,142.963150024414,0.0,-0.0336307436227798,7.33209180831909,0.0,0.0,-0.00744553282856941,5.33209180831909,-0.000603174732532352,5.68985414505005,473.010009765625,3.52333450317383,4.33209180831909 +InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,3.63000011444092,1.64609050750732,1.0,3.0,786.099060058594,920.991394042969,1.0,126.0,14.5489377975464,10.5838384628296,0.247973918914795,34.1399993896484,759.052734375,0.0,-0.0791632160544395,14.6641836166382,,7.0,-0.00159189652185887,23.3246440887451,-0.00467070564627647,7.20324802398682,328.019989013672,4.06294870376587,17.3246440887451 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.51999998092651,1.79999995231628,0.0,0.0,457.002960205078,486.5703125,0.0,54.0,23.4255065917969,5.11154460906982,0.0518310517072678,0.0,129.127227783203,0.0,-0.0133705800399184,11.9034748077393,,6.0,-0.00369076454080641,14.8069496154785,-0.0207556448876858,5.57718801498413,88.0199966430664,2.95526051521301,14.6162281036377 +InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,11.0,11.1111106872559,0.0,0.0,556.088806152344,529.158081054688,2.0,182.0,12.3599882125854,0.0,0.0296331718564034,26.0200004577637,381.972747802734,0.0,-0.0120891109108925,11.1661853790283,0.0,0.0,-0.00252518872730434,9.16618537902832,-0.000196016044355929,8.64841842651367,1164.01000976562,5.61535501480103,8.16618537902832 +InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.40828394889832,1.75,1.0,0.0,470.634307861328,521.519958496094,0.0,74.0,19.9892673492432,6.4474196434021,0.23455548286438,17.0699996948242,247.103988647461,,-0.0614552386105061,12.8656148910522,,5.0,0.0141267096623778,21.2647514343262,-0.169323801994324,5.72950744628906,106.029998779297,3.02432322502136,18.9057903289795 +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-1,6.80529308319092,3.0625,0.0,3.0,959.0341796875,1108.70446777344,3.0,1935228928.0,22.7071685791016,4.22385740280151,0.482461780309677,85.0800018310547,1301.06066894531,0.0,-0.325257003307343,17.6610164642334,0.0,0.0,0.316541910171509,33.3180313110352,-0.429565012454987,9.44855976104736,817.059997558594,5.36419868469238,33.7520942687988 +InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,5.02422142028809,3.0,0.0,0.0,675.89208984375,741.601379394531,0.0,174.0,13.7744693756104,8.07939052581787,0.116519190371037,9.22999954223633,536.088928222656,0.0,-0.0512294694781303,14.6641836166382,,12.0,-0.018239164724946,15.3283681869507,0.00758837070316076,7.18175077438354,420.010009765625,4.22961568832397,10.6641836166382 +InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,7.3125,5.48096895217896,0.0,0.0,687.497192382812,716.25244140625,2.0,233.0,15.1344566345215,6.27247476577759,0.157955780625343,35.25,499.203460693359,,-0.0744699761271477,14.8303689956665,,6.0,-0.00885760132223368,15.3286466598511,0.00143634167034179,8.83053398132324,907.02001953125,5.30994844436646,10.8303689956665 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,3.1640625,1.60000002384186,0.0,0.0,811.440490722656,921.857727050781,0.0,89.0,42.6254844665527,3.04182171821594,0.187801614403725,20.2299995422363,508.041900634766,0.0,-0.0110658500343561,19.1390419006348,,6.0,-0.0858092233538628,54.5675621032715,-0.0311210956424475,8.06013774871826,59.0499992370605,4.06874370574951,43.2092895507812 +InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,6.69421482086182,6.40000009536743,0.0,2.0,339.465759277344,334.060577392578,4.0,118.0,14.0978765487671,3.0,0.566212594509125,52.5999984741211,275.556518554688,0.0,-0.290453940629959,11.9925518035889,0.0,0.0,0.0839902088046074,11.9925518035889,-0.320293962955475,6.75431346893311,374.040008544922,3.51516723632812,13.7620601654053 +InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,3.59999990463257,1.9753086566925,0.0,0.0,521.010314941406,579.749267578125,2.0,91.0,12.4944448471069,4.52174520492554,0.240013897418976,56.9099998474121,383.581726074219,0.0,-0.0934025794267654,11.8306474685669,0.0,2.0,-0.00152873003389686,16.6610164642334,-0.0877346470952034,6.41899108886719,251.029998779297,3.22177743911743,13.4082860946655 +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%29,5.55765581130981,3.02972650527954,0.0,3.0,929.873413085938,1059.33142089844,3.0,186.0,19.0433826446533,4.6288104057312,0.408514052629471,82.25,1117.29040527344,0.0,-0.299252420663834,17.6610164642334,0.0,0.0,0.287437975406647,30.3180313110352,-0.339144915342331,9.89577293395996,916.049987792969,5.52292728424072,27.7555408477783 +InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,8.10000038146973,6.40000009536743,1.0,0.0,486.927520751953,479.509063720703,4.0,116.0,12.1344566345215,0.0,0.214923158288002,20.3099994659424,376.435211181641,1.0,-0.170691668987274,10.8306474685669,0.0,0.0,0.102688163518906,10.9965543746948,-0.0304331202059984,7.675452709198,731.02001953125,4.54057025909424,9.99655437469482 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,,0.0,0.0,177.885971069336,151.20263671875,0.0,9.0,27.1382598876953,0.0,0.146240457892418,0.0,0.0,0.0,-0.109680347144604,8.85521221160889,3.0,0.0,0.0365601144731045,0.0,0.0,3.97903060913086,4.03000020980835,1.96396100521088,0.0 +InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,5.14285707473755,5.0,0.0,0.0,237.010757446289,226.8486328125,2.0,63.0,10.2689142227173,0.0,0.147763907909393,52.9000015258789,101.099388122559,,-0.063737653195858,8.5779161453247,,0.0,0.0357097610831261,7.32864665985107,-0.0688305199146271,4.87120962142944,233.039993286133,2.46224331855774,5.0517430305481 +InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,3.23966932296753,1.70414197444916,0.0,0.0,417.618835449219,450.041473388672,1.0,67.0,9.35998821258545,5.67623996734619,0.0959816724061966,23.7900009155273,162.610809326172,,-0.0282039176672697,9.16618537902832,,4.0,-0.0172173585742712,10.3323707580566,0.00482364930212498,5.25661468505859,184.009994506836,2.8009569644928,5.4985556602478 +InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,3.9375,7.19999980926514,0.0,0.0,641.813232421875,626.6025390625,4.0,56.0,20.2555065155029,0.0,0.0211567878723145,50.5999984741211,290.205688476562,0.0,0.0001715820399113,16.4673233032227,0.0,0.0,-0.0134859783574939,11.6791410446167,-0.000799812085460871,7.27469635009766,385.019989013672,4.6569766998291,4.0 +InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,3.23966932296753,2.0,0.0,1.0,404.672241210938,432.809356689453,0.0,69.0,10.1344566345215,4.74510288238525,0.0980260223150253,44.0800018310547,178.080841064453,,-0.0554384179413319,9.49827766418457,,5.0,0.00853497348725796,9.99655437469482,-0.00204255152493715,4.83396482467651,184.020004272461,2.63429045677185,5.99655437469482 +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%29,8.16326522827148,10.8512115478516,0.0,1.0,744.509521484375,768.106201171875,2.0,1935228928.0,27.36008644104,7.27411651611328,0.50348836183548,115.069999694824,453.390502929688,,-0.267260909080505,26.501443862915,,0.0,0.0627587363123894,15.9928302764893,-0.0235917773097754,10.0411748886108,689.070007324219,5.72695827484131,12.9928302764893 +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%2C1-2H3,10.6875,7.02551031112671,0.0,2.0,982.750549316406,1060.421875,4.0,400.0,23.0978755950928,11.9879331588745,0.543883979320526,52.5999984741211,1136.38024902344,0.0,-0.370086222887039,21.9925518035889,,4.0,0.168585374951363,28.9851036071777,-0.0214339457452297,12.1850347518921,1384.0400390625,7.12942743301392,26.9851036071777 +InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.63265311717987,0.979591846466064,0.0,0.0,240.728927612305,249.101669311523,4.0,29.0,6.71997594833374,1.0,0.126900359988213,25.7800006866455,0.0,0.0,-0.0846203714609146,6.66474103927612,0.0,0.0,0.0128357857465744,2.0,0.00833440199494362,3.99156379699707,226.020004272461,2.36180734634399,0.0 +InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,3.11111116409302,1.79999995231628,0.0,0.0,350.714263916016,363.7353515625,1.0,60.0,8.35998821258545,3.04182171821594,0.0777793452143669,12.8900003433228,112.1103515625,0.0,-0.0330088958144188,8.33237075805664,0.0,4.0,-0.0127048436552286,7.33237028121948,0.00502702174708247,4.96372127532959,233.009994506836,2.83114099502563,3.0 +InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.22222232818604,3.0,0.0,2.0,374.542022705078,360.666381835938,0.0,24.0,36.8510131835938,0.0,0.134521722793579,0.0,0.0,0.0,-0.0448405742645264,12.8069496154785,4.0,0.0,-0.0672608613967896,34.8510131835938,0.0448405742645264,5.53557348251343,5.03999996185303,2.51778674125671,0.0 +InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,5.625,3.78698229789734,0.0,0.0,567.954345703125,588.853271484375,1.0,135.0,11.0,4.79707670211792,0.00121112167835236,0.0,363.178253173828,,-0.000284783745883033,11.0,,5.0,-0.000266181479673833,10.0,-4.99246998515446e-05,7.21517848968506,619.0,4.47134399414062,7.0 +InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,2.51999998092651,1.48760330677032,0.0,0.0,353.765655517578,375.984771728516,1.0,54.0,8.77446937561035,4.29827976226807,0.054429791867733,20.2299995422363,70.842643737793,,-0.0200992170721292,8.33209228515625,,5.0,-0.00167577096726745,8.99627590179443,-0.00554914213716984,4.75661468505859,200.009994506836,2.5509569644928,2.33209204673767 +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%2C14H2,6.25,3.72889423370361,0.0,1.0,899.480651855469,1013.64093017578,0.0,272.0,19.6833953857422,12.2879676818848,0.325040847063065,72.5500030517578,934.036437988281,,-0.166677996516228,19.4945526123047,,11.0,0.0722829103469849,26.6532897949219,-0.142746403813362,8.95986270904541,569.039978027344,5.02337169647217,23.9253253936768 +InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,9.0,9.14285755157471,0.0,0.0,673.006164550781,631.079833984375,6.0,122.0,22.2555065155029,0.0,0.0532336235046387,50.5999984741211,404.331207275391,0.0,-0.0292586721479893,15.6791410446167,0.0,0.0,0.00104014680255204,10.3395700454712,0.00268669822253287,8.69213008880615,639.02001953125,6.37831497192383,9.33957004547119 +InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,4.83950614929199,4.5,0.0,2.0,299.128326416016,292.724914550781,3.0,74.0,11.3234071731567,1.3731781244278,0.372097313404083,46.5299987792969,154.773468017578,0.0,-0.21013705432415,9.32836818695068,0.0,0.0,0.0149889225140214,10.434928894043,0.0649631768465042,5.38503074645996,252.029998779297,2.61670446395874,5.66418409347534 +InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,17.40234375,10.3834991455078,2.0,6.0,4985.09033203125,5991.9560546875,0.0,2568.0,93.5135040283203,38.9521408081055,1.23233139514923,385.959991455078,9141.396484375,,-0.46342945098877,100.737205505371,,26.0,0.0164154507219791,136.310974121094,-0.176460549235344,29.471809387207,4145.240234375,18.3541851043701,149.746063232422 +InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,1.79999995231628,0.0,0.0,476.743927001953,503.273559570312,0.0,58.0,51.6180801391602,5.65685415267944,0.0304300915449858,26.0200004577637,108.16357421875,,-0.00926522258669138,13.8188610076904,,6.0,-0.00133987504523247,18.6377220153809,-0.000647097884211689,5.85071229934692,140.020004272461,3.09202289581299,7.81886053085327 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.22222232818604,3.0,0.0,0.0,362.415679931641,350.808044433594,2.0,24.0,36.8510131835938,0.0,0.20918470621109,0.0,0.0,0.0,-0.0697282329201698,12.8069496154785,4.0,0.0,-0.104592353105545,34.8510131835938,0.0697282329201698,5.69027423858643,19.0400009155273,2.95194792747498,0.0 +InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,3.40828394889832,2.28571438789368,0.0,0.0,538.196472167969,578.507629394531,1.0,88.0,10.3599882125854,5.65685415267944,0.0829566419124603,3.24000000953674,291.777465820312,,-0.0558863766491413,10.498556137085,,5.0,0.00952425319701433,11.3323707580566,0.00554840033873916,6.75661468505859,439.010009765625,3.43940114974976,6.16618537902832 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,5.53086423873901,0.0,2.0,450.91650390625,435.928314208984,1.0,96.0,18.3966674804688,0.0,0.279083609580994,79.4800033569336,265.070159912109,0.0,-0.215917870402336,14.0557765960693,0.0,0.0,0.0902719870209694,13.6323146820068,0.0347242802381516,6.97463417053223,271.049987792969,3.84184956550598,8.66633987426758 +InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.80622839927673,2.77777767181396,1.0,0.0,443.977172851562,497.384246826172,1.0,112.0,17.2806015014648,6.26120090484619,0.399866342544556,17.0699996948242,327.374328613281,,-0.233165442943573,14.077446937561,,4.0,0.0451923012733459,19.1548938751221,0.0262911561876535,5.92889308929443,157.039993286133,3.16269135475159,15.1548948287964 +InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,2.51999998092651,1.48760330677032,0.0,0.0,384.353973388672,410.83740234375,0.0,54.0,16.4872226715088,4.29827976226807,0.0881220549345016,20.2299995422363,74.1790618896484,,-0.0187772326171398,10.2838296890259,,6.0,-0.0415751188993454,15.49964427948,0.0168833639472723,4.89050817489624,113.019996643066,2.61790370941162,4.28382921218872 +InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,9.0,9.14285755157471,2.0,0.0,458.653198242188,429.878112792969,0.0,122.0,10.0,0.0,0.0027289274148643,0.0,278.591125488281,0.0,-0.000875590892974287,9.0,0.0,2.0,-0.000432746193837374,7.0,-1.97048047994031e-05,6.81155490875244,639.0,4.13299322128296,6.0 +InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,4.79289960861206,3.26530623435974,1.0,1.0,502.193420410156,531.114685058594,0.0,118.0,12.5489377975464,5.14491653442383,0.267305880784988,26.2999992370605,342.497833251953,0.0,-0.174462333321571,11.9962759017944,0.0,1.0,0.0612367428839207,12.6604595184326,-0.0104256104677916,6.71383762359619,515.02001953125,4.15737056732178,8.99627590179443 +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%2C1-3H3,6.63520431518555,4.5,1.0,0.0,1156.4736328125,1308.97241210938,3.0,339.0,20.5489387512207,13.3479442596436,0.255403369665146,26.2999992370605,1239.00732421875,0.0,-0.105805061757565,20.9962768554688,,10.0,-0.0223246999084949,27.9925518035889,0.0119964824989438,11.5126485824585,1102.02001953125,6.32536029815674,22.6604595184326 +InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,5.14285707473755,7.19999980926514,0.0,1.0,246.400985717773,227.785949707031,3.0,65.0,9.54893779754639,1.04004192352295,0.270854264497757,26.2999992370605,118.581977844238,0.0,-0.165358111262321,7.99627590179443,0.0,0.0,0.0505840703845024,5.66418409347534,-0.0157024636864662,5.43781709671021,305.019989013672,2.90403032302856,4.66418409347534 +InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,2.72222232818604,1.70414197444916,0.0,0.0,423.152557373047,460.313079833984,0.0,67.0,18.2616920471191,5.85380077362061,0.148981004953384,40.4599990844727,149.743728637695,,-0.0269017349928617,11.6159210205078,,6.0,-0.0489269830286503,16.006311416626,-0.0059116818010807,5.26037120819092,124.029998779297,2.75219416618347,9.54790687561035 +InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,3.11111116409302,1.79999995231628,0.0,0.0,371.371765136719,387.458221435547,1.0,60.0,8.35998821258545,3.96540641784668,0.0295683071017265,26.0200004577637,112.549018859863,,-0.0122158136218786,8.16618537902832,,0.0,-0.00217621214687824,7.33237028121948,-0.000379743170924485,4.67120838165283,233.009994506836,2.6724853515625,3.33237051963806 +InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,3.11111116409302,2.8125,0.0,0.0,355.050231933594,355.142730712891,4.0,43.0,8.77446937561035,0.0,0.0750840380787849,20.2299995422363,137.986129760742,0.0,-0.0243248660117388,7.33209180831909,0.0,0.0,-0.011153245344758,9.32836818695068,-0.00209324085153639,6.17926454544067,473.010009765625,3.23426651954651,4.0 +InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.25,4.0,0.0,0.0,159.586837768555,140.715438842773,2.0,19.0,5.71997594833374,1.0,0.0633089244365692,52.0400009155273,0.0,0.0,-0.0145403733476996,4.33237028121948,0.0,0.0,-0.031295120716095,2.52617335319519,0.01418103184551,3.43915748596191,176.020004272461,1.72718024253845,0.0 +InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,4.48148155212402,2.08333325386047,0.0,3.0,871.670166015625,989.142395019531,4.0,119.0,21.3966674804688,4.30176639556885,0.38701993227005,72.7099990844727,862.436950683594,2.0,-0.213902652263641,16.3310813903809,0.0,0.0,0.154560446739197,30.3364334106445,-0.3128522336483,8.55698871612549,469.049987792969,4.66882371902466,30.0001106262207 +InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.40828394889832,1.99111115932465,1.0,0.0,580.630432128906,639.647766113281,0.0,84.0,26.1999759674072,7.30836629867554,0.191833645105362,17.0699996948242,296.342407226562,0.0,-0.0621572472155094,14.2355670928955,,5.0,0.00090843508951366,22.4228706359863,-0.0639977529644966,6.48543643951416,106.029998779297,3.39630460739136,22.2123985290527 +InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,4.76033067703247,3.11111116409302,0.0,0.0,446.057952880859,467.789184570312,1.0,107.0,11.1344566345215,4.19535875320435,0.163015842437744,33.1199989318848,250.609970092773,0.0,-0.0769496932625771,10.6644620895386,0.0,2.0,0.00411953218281269,9.66446208953857,-0.00846162531524897,5.8251485824585,351.019989013672,3.43019580841064,6.49827718734741 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,0.0,91.8749542236328,64.7898406982422,0.0,6.0,18.4255065917969,0.0,0.104592353105545,0.0,0.0,0.0,-0.0697282329201698,5.90347480773926,2.0,0.0,0.0174320582300425,0.0,0.0,2.97489356994629,10.0200004577637,1.60356748104095,0.0 +InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,7.0,7.19999980926514,0.0,0.0,556.8154296875,513.476379394531,6.0,74.0,20.2555065155029,0.0,0.0553488358855247,50.5999984741211,264.519897460938,0.0,-0.0290999952703714,13.6791410446167,0.0,0.0,-0.0148008465766907,11.1277532577515,0.029118612408638,7.27791690826416,385.019989013672,5.37831497192383,7.33957052230835 +InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,5.14285707473755,3.67346930503845,0.0,0.0,318.789672851562,307.36474609375,6.0,54.0,9.13445663452148,0.0,0.183996796607971,23.4699993133545,148.105316162109,1.0,-0.0877182856202126,7.83064794540405,0.0,0.0,-0.0672216787934303,7.55346584320068,0.094958208501339,5.72285413742065,428.019989013672,3.17912459373474,5.66418409347534 +InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,3.40828394889832,2.28571438789368,0.0,0.0,338.637329101562,371.591827392578,0.0,88.0,13.4109706878662,5.65685415267944,0.12105143815279,34.1399993896484,153.523284912109,,-0.0167280063033104,11.8549022674561,,6.0,-0.0118653699755669,13.8243083953857,0.000860255968291312,4.95107555389404,106.040000915527,2.59910464286804,8.07633781433105 +InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,7.13580226898193,5.11999988555908,0.0,4.0,983.791687011719,1103.51428222656,6.0,328.0,23.5378284454346,7.64750289916992,0.753251075744629,17.0699996948242,1029.44421386719,2.0,-0.441086739301682,22.9902210235596,0.0,0.0,-0.143017560243607,28.5945777893066,0.321773022413254,10.4495258331299,954.080017089844,6.06146907806396,25.8980331420898 +InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,6.43787002563477,3.75,0.0,0.0,1453.10961914062,1664.759765625,1.0,277.0,48.8510131835938,17.8274536132812,0.148104220628738,0.0,1931.59460449219,,-0.0611044876277447,26.8069496154785,,10.0,-0.0235431902110577,41.613899230957,0.010689465329051,12.3090763092041,535.039978027344,6.99661874771118,43.5173721313477 +InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,11.0769233703613,13.0909090042114,0.0,1.0,645.704162597656,625.938781738281,2.0,239.0,14.7744693756104,2.20812511444092,0.121041655540466,17.0699996948242,480.387420654297,0.0,-0.0234891343861818,13.3320922851562,0.0,1.0,-0.0351925380527973,11.3320922851562,-0.00172985868994147,9.97931575775146,1339.01000976562,6.26478433609009,10.3320922851562 +InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,5.0,5.33333349227905,0.0,0.0,218.281509399414,191.182907104492,2.0,38.0,6.0,0.0,0.0,0.0,62.8760070800781,0.0,0.0,5.0,0.0,0.0,0.0,3.0,0.0,4.8284273147583,331.0,2.91421365737915,2.0 +InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,3.59999990463257,1.9753086566925,0.0,0.0,845.779113769531,945.657958984375,1.0,83.0,41.8510131835938,5.3686580657959,0.148241385817528,0.0,671.68310546875,,-0.061004500836134,18.8069496154785,,5.0,0.0393156111240387,34.5173721313477,-0.122636020183563,8.34497451782227,115.040000915527,4.47589302062988,62.2741928100586 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.3125,5.48096895217896,0.0,3.0,718.696838378906,746.991577148438,0.0,161.0,23.5311241149902,0.0,0.500825941562653,99.7900009155273,706.517272949219,1.0,-0.35731640458107,18.8864231109619,0.0,0.0,0.0755857601761818,27.8798160552979,0.117517948150635,9.33009624481201,494.070007324219,4.91400766372681,22.164493560791 +InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,5.36507940292358,2.98224854469299,0.0,1.0,963.81689453125,1082.68444824219,0.0,217.0,59.3925476074219,12.6136083602905,0.220968261361122,17.0699996948242,917.398864746094,0.0,-0.0819059908390045,22.317138671875,,8.0,-0.0102900052443147,32.9660911560059,-0.0587615855038166,9.43822479248047,366.029998779297,5.26788663864136,22.3686027526855 +InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,1.83673465251923,0.665972948074341,0.0,1.0,759.186584472656,940.187744140625,3.0,73.0,11.7744693756104,3.96540641784668,0.118140250444412,17.0699996948242,112.637977600098,0.0,-0.0253007356077433,12.3320922851562,0.0,1.0,-0.0258152820169926,20.3283672332764,-0.00740462262183428,7.6069188117981,674.010009765625,4.51640272140503,3.99627590179443 +InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,2.34375,1.5,0.0,0.0,300.981719970703,311.011962890625,0.0,45.0,7.35998821258545,3.04182171821594,0.0153829231858253,26.0200004577637,34.5240516662598,,-0.00502963690087199,7.16618537902832,,6.0,-0.00247410940937698,5.33237028121948,-0.000180991701199673,3.96410155296326,154.009994506836,2.19935870170593,1.16618525981903
\ No newline at end of file |