diff options
Diffstat (limited to 'cv/data/csv/FHM_all_pc.csv')
| -rw-r--r-- | cv/data/csv/FHM_all_pc.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv index 137187b..23bb709 100644 --- a/cv/data/csv/FHM_all_pc.csv +++ b/cv/data/csv/FHM_all_pc.csv @@ -1,536 +1,536 @@ -SMILES,Weta1.unity,C1SP2,ATSm5,fragC,BCUTw-1h,FNSA-1,WT.unity,FNSA-2,khs.dssC,BCUTc-1l,PNSA-1,khs.dsCH,PNSA-2,ALogP,Wnu1.unity,MolarRefractivity,ATSp1,Wnu2.unity,nHBAcc,ALogp2,MDEC-33,FPSA-1,nAtomP,XLogP,PPSA-1,ECCEN,ATSc1,MDEC-23,khs.sssN,khs.aasC,Wlambda3.unity,ATSc2,DPSA-1,RNCG,WNSA-1,KierShape3,ATSc3,VP-0,ATSc4,MolecularWeight,LogP -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.406467318534851,0.0,16.8309268951416,868.010009765625,14.0091028213501,0.176068171858788,10.1475286483765,-0.142009139060974,0.0,-0.336046010255814,75.7550201416016,0.0,-61.1007957458496,0.961300015449524,0.113481014966965,59.0324,847.81689453125,0.202158421278,1.0,0.924097716808319,5.67623996734619,0.823931813240051,7.0,2.83299994468689,354.504577636719,119.0,0.015455124899745,6.5518536567688,0.0,3.0,6.94456815719604,-0.00742755923420191,278.749542236328,0.374400407075882,32.5943260192871,2.47933884297521,0.00429212581366301,8.96410179138184,-0.00341051910072565,158.138996124268,3.5156 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.53068733215332,0.0,6.0,271.0,12.1501121520996,0.442686527967453,6.84003973007202,-0.219816878437996,0.0,-0.18704180419445,161.803314208984,0.0,-80.3437576293945,1.94780004024506,2.32200081384804e-09,43.948,575.871765136719,0.340382635593414,0.0,3.7939248085022,1.0,0.557313501834869,10.0,3.22399997711182,203.699813842773,90.0,0.0,8.59655952453613,0.0,0.0,4.5118088722229,0.0,41.8965072631836,0.123182572424412,59.1396179199219,1.38271604938272,0.0,5.61880207061768,0.0,120.109996795654,2.8398 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.506522119045258,0.0,60.6526908874512,520.059997558594,34.9729804992676,0.676461040973663,10.9987659454346,-0.910391926765442,0.0,-0.374137967824936,357.102142333984,0.0,-480.593688964844,4.09600019454956,0.142199277877808,86.1928,1788.92126464844,0.247448742389679,1.0,16.7772159576416,1.53261888027191,0.323538959026337,6.0,3.36500000953674,170.795440673828,301.0,0.276212781667709,12.3619976043701,0.0,4.0,6.71311855316162,-0.0928479954600334,-186.306701660156,0.277961194515228,188.51335144043,3.27662105889352,-0.105688974261284,13.7354831695557,0.0800458118319511,361.417990684509,5.5995 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.615327477455139,0.0,10.6526756286621,553.010009765625,78.9185180664062,0.212336719036102,11.4089412689209,-0.109136983752251,0.0,-0.196196123957634,90.7528533935547,0.0,-46.6452178955078,-0.776300013065338,0.0421954095363617,47.17,458.41357421875,0.0710676908493042,0.0,0.602641701698303,0.0,0.787663280963898,0.0,4.93900012969971,336.647796630859,96.0,0.0292395427823067,0.0,0.0,0.0,10.1167287826538,-0.011964843608439,245.894943237305,0.278719544410706,38.7878303527832,8.0,-0.0024591232649982,7.91370868682861,-0.000189749858691357,175.991996765137,3.7418 -InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.156456634402275,1.0,17.0405712127686,157.050003051758,16.016996383667,0.516077697277069,6.56374788284302,-0.510331153869629,0.0,-0.385973542928696,203.575531005859,1.0,-201.308700561523,-0.699299991130829,0.0206688661128283,42.3163,481.136322021484,0.393303632736206,1.0,0.489020496606827,1.65096366405487,0.483922302722931,12.0,1.37100005149841,190.89128112793,108.0,0.254011958837509,7.48569059371948,,3.0,3.84653687477112,-0.0572173036634922,-12.6842460632324,0.364716380834579,80.3037948608398,2.49307479224377,0.0199058409780264,5.92857313156128,-0.0163180157542229,162.079996109009,1.6361 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.293889671564102,2.0,35.7520942687988,628.049987792969,15.9969263076782,0.491072684526443,8.85387229919434,-0.833859622478485,3.0,-0.34783923625946,216.040939331055,0.0,-366.845520019531,0.0842000022530556,0.136426642537117,58.317,1080.85302734375,0.260941922664642,5.0,0.00708964001387358,2.67269611358643,0.508927285671234,8.0,2.11100006103516,223.895843505859,210.0,0.415953427553177,7.5181999206543,,1.0,5.33562183380127,-0.294875830411911,7.85490608215332,0.204258933663368,95.0443572998047,2.29072315558802,0.26962611079216,9.29096126556396,-0.326041221618652,220.142994880676,1.2522 -InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.25849387049675,1.0,7.66418409347534,310.010009765625,15.9979429244995,0.364302814006805,7.35485410690308,-0.284096926450729,0.0,-0.386328637599945,144.727462768555,1.0,-112.863876342773,1.67340004444122,0.0574189014732838,42.0078,500.467834472656,0.229026556015015,0.0,2.80026745796204,1.0,0.635697185993195,7.0,1.98300004005432,252.544982910156,90.0,0.0568943209946156,6.4474196434021,,2.0,5.24808931350708,-0.0203997883945704,107.817512512207,0.461772978305817,57.4962310791016,2.28571428571429,-4.73992258775979e-05,5.74817848205566,-0.0117712048813701,124.097996711731,2.1207 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.252197504043579,1.0,12.9925518035889,352.029998779297,15.998703956604,0.336710572242737,9.21008777618408,-0.38250145316124,0.0,-0.38297963142395,134.450790405273,1.0,-152.735397338867,0.204099997878075,0.0251304656267166,44.6633,538.579895019531,0.256108850240707,1.0,0.0416568107903004,1.65096366405487,0.663289427757263,10.0,1.01199996471405,264.855926513672,126.0,0.343913793563843,7.9441785812378,,3.0,6.61984872817993,-0.139459997415543,130.405136108398,0.315129160881042,53.6871032714844,2.77777777777778,-0.0706979557871819,6.78021812438965,0.0953141078352928,156.095995903015,1.6034 -InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.394418478012085,0.0,1.33209192752838,319.010009765625,15.9949159622192,0.131671518087387,4.48822069168091,-0.0791238471865654,0.0,-0.392487674951553,40.6722526550293,0.0,-24.440710067749,-1.95070004463196,0.147884875535965,29.0918,296.036651611328,0.372799158096313,1.0,3.80523037910461,0.0,0.868328511714935,0.0,1.3289999961853,268.219573974609,45.0,0.0754449218511581,3.04182171821594,0.0,0.0,2.1512758731842,-0.023737970739603,227.547302246094,0.653121173381805,12.563325881958,1.5,-0.0129378978163004,4.56009769439697,-0.00100534723605961,88.0649976730347,1.3114 -InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.166285023093224,1.0,6.61592149734497,124.019996643066,34.9688529968262,0.449252367019653,5.49092864990234,-0.269786268472672,0.0,-0.297402024269104,168.914733886719,1.0,-101.437149047852,1.38409996032715,7.81521052317657e-08,36.8395,442.905914306641,0.344272375106812,1.0,1.91573286056519,0.333333343267441,0.550747632980347,8.0,1.00699996948242,207.076019287109,77.0,0.162755757570267,6.59753942489624,,2.0,3.60055303573608,-0.0641821697354317,38.1612777709961,0.495194613933563,63.5103797912598,2.0,-0.011807625181973,5.42889308929443,0.00860602036118507,135.52899646759,2.1525 -InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.473366409540176,0.0,20.0187110900879,443.019989013672,31.973072052002,0.426451623439789,10.9824352264404,-0.281534671783447,0.0,-0.204243555665016,186.415100097656,0.0,-123.067451477051,3.09439992904663,0.0814834609627724,64.598,1181.72241210938,0.186506867408752,0.0,9.5753116607666,0.333333343267441,0.573548376560211,6.0,2.39199995994568,250.715621948242,212.0,0.00778403365984559,7.16293048858643,,2.0,8.0392484664917,-7.53078056732193e-05,64.3005142211914,0.0934474021196365,81.4877700805664,3.59183673469388,-0.0047908453270793,8.89349842071533,-0.000177898575202562,208.265998840332,4.486 -InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.142857104539871,2.0,1.0,154.009994506836,14.0142469406128,0.272470116615295,4.99835348129272,-0.118288263678551,0.0,-0.326800286769867,87.7631759643555,0.0,-38.100887298584,0.165000006556511,0.0224294420331717,28.974,285.550262451172,0.292619794607162,1.0,0.0272250007838011,0.0,0.727529883384705,6.0,0.140000000596046,234.338821411133,45.0,0.0790878608822823,2.55577230453491,0.0,1.0,3.4236261844635,-0.045289009809494,146.575653076172,0.607515275478363,28.2686939239502,1.5,0.00784213375300169,4.25661468505859,-0.00532555440440774,86.072998046875,1.39 -InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,0.0,3.95173740386963,184.029998779297,126.904472351074,,,,0.0,-0.365228414535522,,0.0,,,,34.762,414.335418701172,,0.0,,0.0,,0.0,2.8989999294281,,-1179869184.0,0.130238905549049,2.14913988113403,0.0,1.0,,-0.101551689207554,,,,1.48760330578512,0.0528423488140106,8.10499858856201,-0.0143275251612067,121.525997161865,1.1645 -InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.199989646673203,0.0,6.66418409347534,310.019989013672,15.9959182739258,0.300558865070343,9.0657901763916,-0.294778913259506,0.0,-0.393394947052002,115.715339660645,0.0,-113.490051269531,0.365399986505508,0.0176238417625427,39.0228,410.590240478516,0.163007482886314,1.0,0.133517161011696,0.0,0.699441134929657,7.0,0.558000028133392,269.285247802734,107.0,0.245297655463219,3.79983568191528,,1.0,7.42822504043579,-0.0937759652733803,153.569915771484,0.401069730520248,44.5504722595215,3.11111111111111,-0.108415715396404,5.65642690658569,0.0994012281298637,128.085996627808,1.0577 -InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.387450277805328,0.0,39.2871360778809,3446.080078125,30.973762512207,0.152386233210564,35.187931060791,-0.403381198644638,0.0,-0.379668653011322,125.4853515625,0.0,-332.171936035156,-2.03069996833801,0.0458835773169994,102.6435,924.474060058594,0.116325177252293,7.0,4.12374258041382,0.0,0.847613751888275,5.0,2.78999996185303,697.983764648438,593.0,1.10208320617676,0.0,0.0,0.0,29.4801406860352,-0.837706208229065,572.498413085938,0.143050521612167,103.333312988281,18.1728395061728,0.350542187690735,17.1354961395264,0.190811038017273,359.164992332458,4.5944 -InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.181828379631042,1.0,14.8773059844971,352.029998779297,15.998703956604,0.281639516353607,9.23883056640625,-0.302067428827286,0.0,-0.377073138952255,107.118370056152,1.0,-114.887886047363,0.0182000007480383,0.0158228501677513,44.9335,544.865600585938,0.329411387443542,1.0,0.000331240007653832,1.65096366405487,0.718360483646393,10.0,0.910000026226044,273.220184326172,122.0,0.443446218967438,7.30836629867554,,3.0,6.04927015304565,-0.215441599488258,166.101821899414,0.325333058834076,40.7412452697754,2.49307479224377,-0.00253133801743388,7.03414583206177,-0.116136096417904,156.095995903015,1.5163 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.500005602836609,0.0,0.0,7.05999994277954,34.9739570617676,1.0,3.56459021568298,-0.662360489368439,0.0,-0.136371359229088,305.882202148438,0.0,-202.604293823242,3.37639999389648,0.284953147172928,40.58,708.911071777344,0.284954994916916,0.0,11.4000768661499,0.0,0.0,0.0,3.88199996948242,0.0,34.0,0.292480915784836,0.0,0.0,0.0,1.53310132026672,-0.109680347144604,-305.882202148438,0.16666667163372,93.5639266967773,2.22222222222222,-0.146240457892418,7.80336046218872,0.109680347144604,236.739994049072,3.7268 -InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.511610507965088,0.0,10.5413064956665,199.050003051758,19.0020351409912,0.508553147315979,4.72070169448853,-0.632766962051392,0.0,-0.383757025003433,154.248138427734,0.0,-191.923156738281,1.22920000553131,0.218857690691948,27.2488,254.938232421875,0.28059196472168,1.0,1.5109326839447,0.0,0.491446882486343,0.0,2.16799998283386,149.059677124023,55.0,0.504469215869904,0.0,0.0,0.0,2.36294865608215,-0.111231498420238,-5.18846321105957,0.308400213718414,46.7846641540527,1.99111111111111,-0.275249153375626,5.53642177581787,0.0797630771994591,152.045994758606,1.6577 -InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.376787781715393,0.0,27.3246440887451,1360.01000976562,15.9949188232422,0.249837622046471,11.8794393539429,-0.233756601810455,0.0,-0.385067731142044,152.211380004883,0.0,-142.414169311523,3.29410004615784,0.0911595746874809,70.2438,1162.05151367188,0.302158802747726,0.0,10.851095199585,3.53277564048767,0.750162363052368,7.0,5.95699977874756,457.029876708984,154.0,0.0750797763466835,5.11154460906982,0.0,4.0,7.20703744888306,-0.0243459865450859,304.818481445312,0.3845494389534,92.7334518432617,3.25,-0.0112260207533836,11.6019144058228,-0.00184562150388956,196.163994789124,4.2956 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.144703090190887,0.0,2.66418385505676,140.020004272461,15.9982585906982,0.40381321310997,5.00467491149902,-0.360582768917084,0.0,-0.382762879133224,126.947486877441,0.0,-113.357055664062,0.277200013399124,2.2290027601457e-08,29.7716,310.432037353516,0.442315936088562,0.0,0.076839841902256,1.0,0.596186757087708,8.0,1.08299994468689,187.42431640625,54.0,0.121545106172562,4.29827976226807,,2.0,2.79102730751038,-0.0249763056635857,60.4768218994141,0.400645881891251,39.9087104797363,1.48760330578512,-0.0598856881260872,4.20382833480835,0.0249763056635857,104.063997268677,1.0978 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.274020254611969,1.0,35.3612976074219,146.039993286133,34.9701538085938,0.637279748916626,6.25786113739014,-0.644992232322693,1.0,-0.344606131315231,242.417510986328,0.0,-245.351318359375,1.86360001564026,0.0550604090094566,45.9195,686.434875488281,0.334952294826508,2.0,3.47300505638123,4.24264049530029,0.362720280885696,9.0,1.90900003910065,137.976684570312,83.0,0.155389010906219,5.3686580657959,0.0,3.0,3.81721591949463,-0.0541837848722935,-104.440826416016,0.340445816516876,92.2142181396484,1.97530864197531,0.0290083233267069,6.94705104827881,-0.127295270562172,184.988995552063,2.8768 -InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.471609205007553,2.0,48.4113464355469,1336.06005859375,16.0008010864258,0.459226787090302,13.4200630187988,-1.05275297164917,2.0,-0.410923898220062,285.486145019531,0.0,-654.461791992188,0.091399997472763,0.1297787129879,91.1036,1623.82202148438,0.255570888519287,4.0,0.00835395976901054,15.5104522705078,0.540773212909698,9.0,-0.104000002145767,336.180877685547,512.0,0.666153132915497,21.7918262481689,0.0,4.0,8.24864673614502,-0.294239223003387,50.6947364807129,0.168771281838417,177.477325439453,3.45303210463734,0.161400079727173,13.16273021698,-0.280518293380737,324.202991485596,2.9014 -InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.333333343267441,0.0,0.0,13.0200004577637,34.9693794250488,0.5418701171875,2.19464612007141,-0.226127535104752,0.0,-0.26073494553566,139.472320556641,0.0,-58.2031211853027,0.577199995517731,0.121736347675323,16.333,90.679801940918,0.239535376429558,1.0,0.3331598341465,0.0,0.458129912614822,2.0,0.26800000667572,117.91837310791,14.0,0.172033786773682,0.0,0.0,0.0,1.40178251266479,-0.0367455296218395,-21.5539436340332,0.624770998954773,35.8988761901855,4.0,-0.0858949795365334,2.7882137298584,0.0366236157715321,73.4819984436035,0.74878 -InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.165690019726753,2.0,13.6567354202271,157.050003051758,15.9992866516113,0.523323774337769,7.46286296844482,-0.79740697145462,2.0,-0.345056593418121,213.092819213867,0.0,-324.697052001953,-0.203099995851517,0.0237820222973824,34.271,478.036590576172,0.352408170700073,5.0,0.0412496104836464,2.94168281555176,0.476676195859909,12.0,-0.569000005722046,194.098327636719,112.0,0.504102468490601,5.24148273468018,0.0,2.0,4.65540742874146,-0.232951000332832,-18.9944858551025,0.214274138212204,86.7695083618164,2.77777777777778,-0.17574118077755,5.89018821716309,0.276300132274628,162.079996109009,-2.1914 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.277028769254684,0.0,13.9962759017944,420.010009765625,15.9949178695679,0.33385294675827,9.5096092224121,-0.29118949174881,0.0,-0.359803706407547,138.0908203125,0.0,-120.444030761719,1.85249996185303,0.111192032694817,53.5428,761.106994628906,0.15756644308567,0.0,3.43175625801086,2.38110160827637,0.66614705324173,13.0,2.57100009918213,275.536865234375,151.0,0.0548681356012821,11.3998241424561,,3.0,6.95382070541382,-0.0177934914827347,137.446029663086,0.412481009960175,57.1181869506836,2.26843100189036,-0.00858548190444708,7.14336585998535,-0.00100874260533601,160.130995750427,3.0592 -InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.386240124702454,0.0,27.649845123291,1810.05004882812,15.9979295730591,0.085324838757515,12.7351198196411,-0.160398244857788,0.0,-0.352269172668457,49.7014770507812,0.0,-93.4315185546875,1.19749999046326,0.174771621823311,72.8347,808.315673828125,0.390524536371231,5.0,1.43400621414185,0.25,0.914675176143646,0.0,1.34300005435944,532.795715332031,263.0,0.763079643249512,4.36449432373047,1.0,0.0,5.53600549697876,-0.528468549251556,483.094207763672,0.186859801411629,28.9509696960449,9.6,0.049226138740778,12.4775476455688,0.381618171930313,234.145994186401,0.299300000000001 -InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.267351120710373,1.0,8.66418361663818,419.010009765625,15.9949169158936,0.280450463294983,8.42643928527832,-0.196459054946899,0.0,-0.297409385442734,104.080085754395,1.0,-72.9094009399414,1.39269995689392,0.0989014431834221,45.9185,576.357177734375,0.167257353663445,1.0,1.93961334228516,1.31037068367004,0.719549536705017,8.0,2.42300009727478,267.037475585938,113.0,0.13846130669117,8.04132747650146,,2.0,6.18366813659668,-0.0564054474234581,162.957382202148,0.424511551856995,38.6259498596191,2.5,-0.0115168718621135,6.87234973907471,-0.00465531554073095,136.108996391296,2.6225 -InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.502991616725922,1.0,4.66418409347534,385.010009765625,16.0059242248535,0.242918908596039,5.46402645111084,-0.139239400625229,0.0,-0.388755083084106,87.5254669189453,1.0,-50.1689796447754,-0.000899999984540045,0.145182952284813,34.683,337.836486816406,0.339378952980042,1.0,8.10000017281709e-07,1.0,0.757081091403961,1.0,2.52600002288818,272.781860351562,52.0,0.130903840065002,2.82842707633972,0.0,0.0,2.81636714935303,-0.0452871806919575,185.256408691406,0.527802407741547,31.5360679626465,2.8125,-0.0154798505827785,5.84740591049194,-0.00441589532420039,100.0759973526,1.8675 -InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.393200010061264,1.0,21.9928302764893,1594.03002929688,15.9982633590698,0.17967002093792,12.5465803146362,-0.262549757957458,1.0,-0.371990591287613,99.173713684082,0.0,-144.921432495117,-1.3811000585556,0.174738079309464,80.7108,984.041931152344,0.274620592594147,2.0,1.90743720531464,1.65096366405487,0.820329964160919,10.0,4.56300020217896,452.803283691406,386.0,0.278708189725876,7.8262038230896,,2.0,6.90866565704346,-0.146171599626541,353.629577636719,0.238273590803146,54.7416076660156,8.0,-0.0354526564478874,12.0618238449097,0.0979612991213799,238.180994033813,5.0338 -InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.571345448493958,0.0,6.65267562866211,149.009994506836,78.9185180664062,0.298832684755325,4.32122135162354,-0.0900188907980919,0.0,-0.196192249655724,109.257553100586,0.0,-32.9122085571289,0.375699996948242,0.103856801986694,28.702,225.033569335938,0.174144893884659,0.0,0.141150489449501,0.0,0.701167285442352,0.0,2.66300010681152,256.356903076172,24.0,0.0292395427823067,0.0,0.0,0.0,3.11991429328918,-0.0119648426771164,147.099349975586,0.475564211606979,39.9461441040039,4.0,-0.00245911232195795,5.08528137207031,-0.000189699014299549,127.947998046875,2.1814 -InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.427370846271515,2.0,7.66418409347534,566.02001953125,15.9959192276001,0.175307229161263,14.064769744873,-0.161393240094185,1.0,-0.312303423881531,78.9377670288086,1.0,-72.6725463867188,-0.57940000295639,0.0291178934276104,45.298,421.639038085938,0.0835821032524109,2.0,0.335704356431961,0.0,0.824692785739899,5.0,3.02099990844727,371.344696044922,137.0,0.272670775651932,2.00414514541626,0.0,0.0,12.4796695709229,-0.184270486235619,292.406921386719,0.339177906513214,35.5442924499512,7.90123456790123,0.0762014463543892,7.13648748397827,-0.0233154874294996,140.096996307373,2.2959 -InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.47026339173317,0.0,9.49855613708496,1024.02001953125,14.0040845870972,0.125016137957573,8.32565498352051,-0.122328661382198,0.0,-0.326083183288574,48.4354705810547,0.0,-47.3942527770996,-0.0348000004887581,0.143875032663345,54.4862,786.697631835938,0.192424163222313,2.0,0.00121103995479643,0.0,0.874983847141266,0.0,1.442999958992,338.998260498047,110.0,0.0502910949289799,2.82842707633972,0.0,0.0,5.52574396133423,-0.0120915835723281,290.562805175781,0.332225292921066,18.7655353546143,2.77777777777778,-0.0113337887451053,8.56047821044922,0.00287771923467517,148.123996734619,0.1977 -InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.533266305923462,0.0,13.8277540206909,366.029998779297,18.9994068145752,0.458313822746277,10.5930585861206,-0.426868110895157,0.0,-0.309935867786407,227.558212280273,0.0,-211.945053100586,1.5786999464035,0.0757182389497757,52.874,700.469360351562,0.137750744819641,0.0,2.4922935962677,1.53261888027191,0.541686177253723,13.0,1.97300004959106,268.953582763672,240.0,0.244632333517075,12.3619976043701,0.0,4.0,8.33176898956299,-0.0863670408725739,41.3953666687012,0.332711577415466,112.985336303711,3.5,-0.0182252880185843,7.7829794883728,-0.019428139552474,198.126994132996,3.7571 -InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.506578862667084,1.0,2.33209204673767,195.009994506836,16.0059242248535,0.220234811306,5.22858619689941,-0.103688098490238,0.0,-0.389461129903793,80.2295074462891,1.0,-37.7726173400879,-0.682299971580505,0.0833263471722603,25.589,178.732498168945,0.145717114210129,1.0,0.465533286333084,0.0,0.779765188694,1.0,1.72500002384186,284.061279296875,38.0,0.132066652178764,0.0,0.0,0.0,4.03101253509521,-0.0442661456763744,203.831756591797,0.64323902130127,29.2268714904785,5.33333333333333,-0.0192883852869272,4.1069188117981,-0.00233783689327538,76.0539979934692,1.3755 -InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.1895522326231,0.0,17.6532287597656,373.049987792969,16.0169334411621,0.375695705413818,10.264087677002,-0.379470765590668,0.0,-0.370866566896439,149.169662475586,0.0,-150.668548583984,-0.597899973392487,0.0140280239284039,50.8454,569.604309082031,0.207947686314583,1.0,0.357484400272369,1.65096366405487,0.624304294586182,11.0,2.49000000953674,247.879486083984,141.0,0.22432616353035,6.39105892181396,,3.0,7.98570966720581,-0.058200765401125,98.7098236083984,0.34218618273735,59.2276840209961,3.0,-0.0277833975851536,7.18846654891968,-0.072716124355793,172.098996162415,2.0989 -InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.357327431440353,0.0,9.33957004547119,639.02001953125,31.973424911499,0.258635133504868,15.0693387985229,-0.148114547133446,0.0,-0.22370083630085,129.655258178711,0.0,-74.2506637573242,0.256999999284744,0.036044355481863,55.232,636.993957519531,0.0702610611915588,0.0,0.0660490021109581,0.0,0.74136483669281,0.0,3.71399998664856,371.650421142578,122.0,0.0553007423877716,0.0,0.0,0.0,13.4673862457275,-0.0339591838419437,241.995147705078,0.287759810686111,64.9969177246094,9.14285714285714,0.00485041877254844,8.69213008880615,0.0015949261141941,160.22200012207,3.2728 -InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.545365214347839,0.0,0.0,88.0100021362305,78.9185180664062,0.435184985399246,3.16549682617188,-0.107857428491116,0.0,-0.196245178580284,159.640029907227,0.0,-39.5656204223633,0.663699984550476,0.13570274412632,24.085,167.500930786133,0.223901391029358,0.0,0.440497696399689,0.0,0.564815044403076,0.0,2.09400010108948,207.19255065918,14.0,0.0292397048324347,0.0,0.0,0.0,2.02717113494873,-0.0119639169424772,47.5525207519531,0.578054189682007,58.561164855957,4.0,-0.00245509226806462,4.37817478179932,-0.00020084239076823,115.93699836731,1.7913 -InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.395489364862442,0.0,0.0,294.0,12.1000823974609,0.105107218027115,4.15405702590942,-0.0332963541150093,0.0,-0.152797445654869,32.1719703674316,0.0,-10.1915864944458,-1.72800004482269,0.161033242940903,27.702,257.709838867188,0.407944887876511,0.0,2.98598408699036,0.0,0.894892811775208,0.0,3.41400003433228,273.915191650391,36.0,0.0,0.0,0.0,0.0,1.79048943519592,0.0,241.743225097656,0.16666667163372,9.84742736816406,1.33333333333333,0.0,4.24264049530029,0.0,72.0659980773926,2.3406 -InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.444437712430954,0.0,0.0,52.0099983215332,14.0499544143677,0.324870437383652,2.69310283660889,-0.102049484848976,0.0,-0.436813324689865,111.246971130371,0.0,-34.9453010559082,0.120800003409386,0.129650875926018,15.904,77.4922561645508,0.254197120666504,1.0,0.0145926401019096,0.0,0.675129532814026,1.0,0.284000009298325,231.187911987305,14.0,0.0985156670212746,0.0,0.0,0.0,1.65936064720154,-0.0160895828157663,119.940933227539,0.836042761802673,38.094841003418,4.0,-0.0282708369195461,2.65432047843933,-0.00489741191267967,50.0399990081787,0.91998 -InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.177671164274216,2.0,4.28382921218872,88.0299987792969,34.9693794250488,0.532948315143585,4.59450578689575,-0.408247470855713,0.0,-0.357007056474686,174.586715698242,0.0,-133.736404418945,0.726499974727631,3.10620862364885e-09,30.9118,354.185516357422,0.36078292131424,1.0,0.527802228927612,1.0,0.467051714658737,7.0,0.824000000953674,152.999877929688,54.0,0.174045920372009,2.94168281555176,0.0,2.0,2.93688654899597,-0.0772964432835579,-21.5868396759033,0.46602588891983,57.1922721862793,1.48760330578512,-0.0458218418061733,4.76037120819092,0.0573931410908699,125.513997077942,1.4406 -InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.411449581384659,1.0,17.660737991333,779.02001953125,15.9949178695679,0.274571180343628,11.1827583312988,-0.254328727722168,1.0,-0.274719625711441,131.931213378906,0.0,-122.204727172852,1.72479999065399,0.0924795866012573,58.4305,797.337768554688,0.226208299398422,2.0,2.97493505477905,1.65096366405487,0.725428819656372,9.0,2.15199995040894,348.567932128906,153.0,0.196656435728073,8.1523790359497,1.0,2.0,7.6189489364624,-0.136885419487953,216.636703491211,0.296509265899658,63.3928298950195,3.27272727272727,0.0705021992325783,9.07907676696777,-0.0294865146279335,174.13799571991,2.477 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.543778598308563,0.0,0.0,259.010009765625,15.9949159622192,0.0980770736932755,4.54572582244873,-0.0477975197136402,0.0,-0.378271877765656,28.017599105835,0.0,-13.6542797088623,0.981800019741058,0.235135793685913,26.762,208.438781738281,0.273285329341888,1.0,0.963931262493134,0.0,0.901922941207886,0.0,1.32000005245209,257.651611328125,24.0,0.168171614408493,0.0,0.0,0.0,2.23458290100098,-0.0867317318916321,229.634002685547,0.77616161108017,8.00376510620117,5.33333333333333,-0.0128095149993896,4.90824842453003,0.0154554387554526,76.0539979934692,1.4313 -InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.512047529220581,0.0,12.3292036056519,466.029998779297,15.9949188232422,0.396027565002441,15.4024648666382,-0.409815102815628,0.0,-0.360438227653503,184.458526611328,0.0,-190.88037109375,1.35010004043579,0.000888060894794762,58.7248,764.685791015625,0.130715474486351,2.0,1.82276999950409,0.793700516223907,0.603972434997559,15.0,2.50799989700317,281.313415527344,246.0,0.122532144188881,9.12838077545166,,3.0,13.3754463195801,-0.0151886167004704,96.8548889160156,0.348272353410721,85.9156112670898,3.8109640831758,-0.0406317636370659,8.03779315948486,-0.00580787239596248,188.144995689392,3.8076 -InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.335933178663254,1.0,8.71275329589844,91.0199966430664,34.9701538085938,0.53953355550766,3.93527722358704,-0.253387272357941,1.0,-0.211416080594063,162.536315917969,0.0,-76.3337783813477,2.02369999885559,0.129453256726265,30.58,290.575775146484,0.415574431419373,0.0,4.09536170959473,0.0,0.46046644449234,2.0,1.47800004482269,138.717086791992,29.0,0.0975742936134338,2.0,0.0,0.0,1.79044222831726,-0.048042967915535,-23.8192291259766,0.359045296907425,48.9646186828613,3.0,0.0221733059734106,4.88910722732544,-0.0470553115010262,118.949996948242,2.0202 -InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.357708334922791,2.0,44.8924179077148,1027.08996582031,31.9730739593506,0.196538656949997,17.8810977935791,-0.383804678916931,2.0,-0.355016529560089,122.692733764648,0.0,-239.59684753418,1.96410000324249,0.0659383535385132,77.791,1081.07934570312,0.299261122941971,6.0,3.85768890380859,1.65096366405487,0.80346131324768,4.0,2.00699996948242,501.574920654297,251.0,0.866661727428436,3.79021191596985,0.0,0.0,11.3509302139282,-0.566419005393982,378.882202148438,0.166259571909904,76.5931091308594,7.3728,0.359758257865906,13.9392910003662,-0.214574784040451,311.21199798584,2.7724 -InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.482677340507507,0.0,3.0,694.0,12.1001720428467,0.0380226485431194,5.24281787872314,-0.0168176330626011,0.0,-0.143577560782433,12.2335252761841,0.0,-5.41095733642578,-0.850000023841858,0.333327800035477,41.662,698.525695800781,0.33333545923233,0.0,0.722500026226044,3.0,0.961977362632751,0.0,4.76599979400635,309.509582519531,84.0,0.0,13.856406211853,0.0,0.0,1.74762380123138,0.0,297.276062011719,0.106487363576889,3.9360523223877,0.777777777777778,0.0,6.55204153060913,0.0,120.109996795654,2.8326 -InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.468714028596878,0.0,6.33237028121948,351.019989013672,14.0499849319458,0.294199049472809,7.41296100616455,-0.208454266190529,0.0,-0.436738908290863,119.645202636719,0.0,-84.7744140625,-1.01300001144409,0.126800000667572,38.928,358.535797119141,0.144360467791557,2.0,1.02616894245148,0.0,0.705800950527191,2.0,1.36600005626678,287.035919189453,122.0,0.196927860379219,0.0,0.0,0.0,5.40285921096802,-0.032428715378046,167.390731811523,0.370631188154221,48.6574440002441,9.14285714285714,-0.0564901493489742,6.1370677947998,-0.00824443250894547,124.101997375488,2.37416 -InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.22922171652317,0.0,27.164134979248,179.029998779297,34.9701538085938,0.564379632472992,6.88205337524414,-0.367249965667725,1.0,-0.293960005044937,241.577194213867,0.0,-157.197769165039,1.69130003452301,0.059146910905838,46.4665,671.4677734375,0.247212335467339,1.0,2.86049580574036,3.14734530448914,0.435620367527008,8.0,1.76499998569489,186.463043212891,95.0,0.177293866872787,6.83080291748047,0.0,3.0,4.77367258071899,-0.0383771881461143,-55.1141548156738,0.451696962118149,103.404762268066,2.21453287197232,-0.0222157519310713,7.40808582305908,-0.0529356710612774,182.992995262146,3.196 -InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.562366247177124,0.0,3.33209204673767,282.010009765625,16.0059242248535,0.422919899225235,26.3482475280762,-0.200010940432549,1.0,-0.385159432888031,264.950439453125,0.0,-125.302658081055,-0.743799984455109,0.0327118970453739,30.206,240.251922607422,0.155436605215073,1.0,0.553238451480865,0.0,0.577080130577087,1.0,1.57599997520447,361.528594970703,47.0,0.121041655540466,1.65096366405487,0.0,0.0,21.3908653259277,-0.0234891343861818,96.5781478881836,0.633243381977081,165.985900878906,6.0,-0.035192534327507,5.02956867218018,-0.00172984669916332,88.0649976730347,1.7656 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.441197723150253,0.0,10.3323707580566,469.010009765625,14.003080368042,0.381352216005325,10.4574794769287,-0.304892092943192,0.0,-0.258825659751892,169.705078125,0.0,-135.679656982422,1.49279999732971,0.0550714135169983,56.1667,739.75537109375,0.17160727083683,1.0,2.2284517288208,0.5,0.618647813796997,13.0,1.89400005340576,275.303680419922,174.0,0.0349450334906578,8.07939052581787,0.0,2.0,8.08699131011963,-0.0157572962343693,105.598617553711,0.323671162128448,75.5202407836914,3.0,-0.00495727034285665,7.27350282669067,0.00224458891898394,158.138996124268,3.4302 -InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.272726744413376,0.0,7.33209180831909,394.010009765625,15.9949169158936,0.230357304215431,7.88849020004272,-0.154825165867805,0.0,-0.359882533550262,89.3642959594727,0.0,-60.0625267028809,2.17950010299683,0.0271290224045515,42.3178,536.335998535156,0.463121861219406,0.0,4.75022029876709,3.53277564048767,0.76964271068573,7.0,1.70000004768372,298.573455810547,76.0,0.0554654262959957,5.11154460906982,,4.0,4.02115106582642,-0.0229606665670872,209.209167480469,0.535416007041931,34.6677856445312,1.75,0.00449051754549146,6.6019139289856,-0.0141614200547338,124.097996711731,2.3174 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.401109039783478,0.0,32.2320251464844,842.059997558594,31.9740753173828,0.186361134052277,13.6399726867676,-0.191006883978844,0.0,-0.322622269392014,92.1602249145508,0.0,-94.457664489746,3.03049993515015,0.0478857606649399,73.22,974.154479980469,0.241543859243393,2.0,9.18393039703369,0.0,0.813638865947723,4.0,4.16699981689453,402.364685058594,180.0,0.323851048946381,0.0,0.0,0.0,9.69216060638428,-0.247291162610054,310.204467773438,0.313799649477005,45.5755271911621,7.04,0.179173097014427,12.3679056167603,-0.112907931208611,255.261001586914,4.4208 -InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.457093149423599,0.0,13.9962759017944,744.010009765625,15.9949178695679,0.216390818357468,9.04520225524902,-0.196855291724205,0.0,-0.391886323690414,91.6852493286133,0.0,-83.4080047607422,-0.217399999499321,0.136001110076904,53.6578,794.780578613281,0.149938568472862,1.0,0.0472627617418766,2.38110160827637,0.78360915184021,6.0,2.51300001144409,332.016876220703,151.0,0.0787063166499138,11.3998241424561,0.0,1.0,6.45881986618042,-0.021764824166894,240.331619262695,0.430741906166077,38.8472328186035,2.26843100189036,-0.0196638964116573,7.81709241867065,0.00064987363293767,160.130995750427,2.7051 -InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.57735800743103,0.0,9.0,234.009994506836,14.0030784606934,0.369915693998337,6.40154218673706,-0.331533521413803,0.0,-0.414708852767944,135.034622192383,0.0,-121.023536682129,2.34270000457764,0.315891414880753,44.1967,405.862365722656,0.316015273332596,1.0,5.48824310302734,0.0,0.630084335803986,2.0,0.866999983787537,230.006988525391,81.0,0.137965649366379,0.0,1.0,0.0,2.35636472702026,-0.134289294481277,94.9723739624023,0.301102817058563,49.2932548522949,5.53086419753086,0.106705017387867,5.80058479309082,-0.0455887913703918,122.105997085571,-1.2291 -InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.480889290571213,0.0,2.33209204673767,226.020004272461,15.9979429244995,0.254583537578583,5.03438329696655,-0.19570417702198,0.0,-0.419851034879684,83.92919921875,0.0,-64.5182876586914,-0.504800021648407,0.140021905303001,26.5532,178.663284301758,0.163960158824921,2.0,0.25482302904129,0.0,0.745416462421417,0.0,-0.462000012397766,245.74333190918,38.0,0.158862069249153,0.0,0.0,0.0,3.50402116775513,-0.0632346495985985,161.81413269043,0.51308262348175,27.669153213501,5.33333333333333,-0.0640473663806915,4.0685338973999,0.0677055940032005,78.0499982833862,-1.438 -InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.442240983247757,0.0,2.0,195.0,12.1100749969482,0.190226256847382,7.36723661422729,-0.0760507807135582,0.0,-0.178678497672081,59.1234664916992,4.0,-23.6370391845703,1.81459999084473,0.0352400131523609,29.628,230.989303588867,0.112848319113255,0.0,3.29277324676514,0.0,0.809773743152618,4.0,3.00399994850159,251.682540893555,38.0,0.00322314188815653,0.0,0.0,0.0,6.27623462677002,-0.0013001092011109,192.55908203125,0.217903792858124,18.3759288787842,5.33333333333333,-4.49999570264481e-05,4.30940103530884,0.00037234285264276,72.0659980773926,2.1386 -InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.514784038066864,0.0,6.0,639.02001953125,31.973072052002,0.210505217313766,9.72897052764893,-0.0998499915003777,0.0,-0.131098002195358,85.3153839111328,0.0,-40.4680709838867,3.24839997291565,0.128792196512222,54.688,909.141418457031,0.148866429924965,0.0,10.5521020889282,0.0,0.789494812488556,0.0,3.66599988937378,319.973297119141,74.0,0.0196872893720865,0.0,0.0,0.0,7.02763795852661,0.00226076738908887,234.657928466797,0.182692155241966,34.5773582458496,9.14285714285714,-0.0132690677419305,9.11999607086182,-0.00348744099028409,160.22200012207,3.9648 -InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.449338644742966,1.0,25.4959201812744,404.040008544922,34.970157623291,0.537602365016937,11.5657291412354,-0.587455272674561,0.0,-0.310205847024918,287.231719970703,1.0,-313.867279052734,2.1085000038147,0.0501040518283844,68.3655,1053.9765625,0.228795021772385,1.0,4.44577217102051,3.23105955123901,0.462397634983063,15.0,2.5090000629425,247.051147460938,274.0,0.312301576137543,13.8095893859863,0.0,5.0,8.34005832672119,-0.11192474514246,-40.1805839538574,0.283772706985474,153.462997436523,3.72889417360285,-0.0392301380634308,10.203085899353,-0.0194635111838579,259.046993255615,4.5982 -InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.401389271020889,0.0,7.16618537902832,566.010009765625,14.0030794143677,0.198066517710686,11.2567272186279,-0.148731455206871,0.0,-0.302477806806564,80.0237274169922,0.0,-60.0911560058594,-0.451200008392334,0.0620730444788933,49.4664,582.018005371094,0.109741047024727,1.0,0.203581437468529,0.333333343267441,0.801933467388153,7.0,2.52900004386902,324.000793457031,129.0,0.0165861845016479,7.17834424972534,,2.0,9.32266330718994,-0.00550848431885242,243.977066040039,0.402765035629272,32.3315467834473,3.26530612244898,-0.00387956527993083,7.00807189941406,-0.000308232178213075,134.116996765137,2.6114 -InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.366777539253235,2.0,28.0904273986816,990.039978027344,15.9979286193848,0.350773334503174,11.2271699905396,-0.560523748397827,2.0,-0.316265761852264,192.133529663086,0.0,-307.022796630859,1.90750002861023,0.11785963177681,66.902,897.025817871094,0.255194306373596,4.0,3.63855624198914,3.30192732810974,0.649226665496826,6.0,2.86299991607666,355.609130859375,249.0,0.562454223632812,10.5222234725952,,1.0,7.03883028030396,-0.290809392929077,163.475616455078,0.19729195535183,105.239738464355,5.68047337278106,0.122864536941051,10.7184152603149,-0.390939861536026,232.149993896484,1.9715 -InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.389172554016113,2.0,18.6567363739014,1543.0400390625,15.9979286193848,0.243696928024292,19.6825199127197,-0.376870363950729,2.0,-0.316609382629395,171.484741210938,0.0,-265.1962890625,-1.71480000019073,0.0383068658411503,70.202,734.391906738281,0.249424666166306,4.0,2.94053912162781,0.200000002980232,0.756303071975708,3.0,3.34800004959106,532.195617675781,380.0,0.536570012569427,5.6851863861084,0.0,0.0,14.0192394256592,-0.333994030952454,360.710876464844,0.204083532094955,120.670440673828,13.2871972318339,0.121945731341839,11.7040605545044,-0.032109722495079,232.149993896484,3.2334 -InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.503581702709198,0.0,5.33209180831909,412.010009765625,16.0059261322021,0.199274837970734,7.03870391845703,-0.116975463926792,2.0,-0.385107696056366,71.4017486572266,1.0,-41.9132308959961,1.59270000457764,0.150151625275612,39.346,382.160522460938,0.240971803665161,1.0,2.53669333457947,0.25,0.800725162029266,2.0,1.7960000038147,286.906158447266,76.0,0.127675086259842,3.30192732810974,0.0,0.0,4.28570175170898,-0.0230213887989521,215.50439453125,0.510160505771637,25.5838108062744,8.0,-0.0375570096075535,6.3998122215271,-0.0143013447523117,112.086997032166,2.3218 -InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.608630418777466,0.0,9.6526756286621,428.010009765625,78.9185180664062,0.23184210062027,9.24954032897949,-0.106832042336464,0.0,-0.196194723248482,88.1052474975586,0.0,-40.5985908508301,-0.488299995660782,0.0515090674161911,42.553,399.975402832031,0.0869406536221504,0.0,0.23843689262867,0.0,0.76815789937973,0.0,4.36999988555908,291.917388916016,74.0,0.0292395427823067,0.0,0.0,0.0,7.96894454956055,-0.011964843608439,203.812133789062,0.310888767242432,33.4819869995117,7.2,-0.0024591232649982,7.20660161972046,-0.000189749858691357,163.980997085571,3.3517 -InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.390573114156723,0.0,12.3320922851562,1360.01000976562,15.9949188232422,0.416873872280121,22.254976272583,-0.436961263418198,0.0,-0.360442668199539,290.555755615234,0.0,-304.556427001953,-1.25759994983673,0.0531878545880318,69.8038,844.865783691406,0.105671152472496,0.0,1.5815577507019,0.333333343267441,0.583126127719879,7.0,5.78499984741211,406.431488037109,317.0,0.0561558976769447,7.14251279830933,0.0,2.0,18.7195739746094,-0.0182656440883875,115.875709533691,0.343831390142441,202.513656616211,7.05817174515235,-0.0116285877302289,10.4134693145752,-0.000778372399508953,196.163994789124,4.6853 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.32050621509552,1.0,10.494553565979,290.029998779297,15.9982604980469,0.350209265947342,8.59343338012695,-0.390622973442078,1.0,-0.383398681879044,130.521530151367,0.0,-145.583541870117,0.321799993515015,0.0217084884643555,43.5046,499.414001464844,0.232482895255089,2.0,0.103555239737034,1.65096366405487,0.64979076385498,10.0,0.61599999666214,242.174285888672,101.0,0.193338453769684,5.02304172515869,,2.0,6.40905666351318,-0.0884026512503624,111.652755737305,0.321144431829453,48.6448249816895,2.84444444444444,-0.0306450296193361,6.15104198455811,0.0540235042572021,142.09299659729,2.0001 -InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.515903174877167,1.0,2.66418385505676,195.009994506836,16.0059242248535,0.269375622272491,4.02596950531006,-0.126061543822289,0.0,-0.389415293931961,78.6202239990234,1.0,-36.7924385070801,0.415300011634827,0.200506344437599,25.519,191.229797363281,0.330947667360306,1.0,0.172474086284637,0.0,0.730624377727509,1.0,1.66400003433228,213.240707397461,31.0,0.132057368755341,1.41421353816986,0.0,0.0,1.88635194301605,-0.0442985966801643,134.620483398438,0.64710658788681,22.9461708068848,5.33333333333333,-0.0193438325077295,4.27005577087402,-0.00210653175599873,76.0539979934692,1.2314 -InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,0.417491257190704,1.0,23.1587371826172,1344.0400390625,15.9969291687012,0.272873908281326,22.1139850616455,-0.430752128362656,1.0,-0.316517621278763,177.418182373047,4.0,-280.068054199219,-0.635200023651123,0.0406766049563885,78.9502,1235.34497070312,0.129328861832619,2.0,0.403479039669037,1.74020218849182,0.727126061916351,15.0,2.51799988746643,472.765594482422,479.0,0.496383905410767,13.060170173645,1.0,3.0,18.3544864654541,-0.367459028959274,295.347381591797,0.199881196022034,115.354423522949,4.48753462603878,0.152542471885681,11.9560508728027,-0.0262532401829958,266.190993309021,2.9351 -InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.173913151025772,1.0,21.5328044891357,373.040008544922,15.9992866516113,0.3070228099823,9.02014827728271,-0.416083633899689,0.0,-0.377006977796555,126.524864196777,1.0,-171.469085693359,-0.544900000095367,0.0155079327523708,46.5983,595.540466308594,0.406083703041077,1.0,0.296916007995605,3.53277564048767,0.6929771900177,11.0,1.25800001621246,285.577606201172,131.0,0.506510674953461,7.06555128097534,,4.0,5.21732902526855,-0.212684229016304,159.052749633789,0.265454649925232,52.1412086486816,2.47933884297521,0.010284423828125,7.4040093421936,-0.296291530132294,172.094995498657,1.2219 -InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.27428525686264,2.0,11.3755836486816,106.050003051758,18.9984073638916,0.495044529438019,5.4249792098999,-0.447858691215515,0.0,-0.411726087331772,168.356109619141,0.0,-152.309020996094,-0.944000005722046,1.06598294635774e-08,34.7238,2525.16259765625,0.348639339208603,1.0,0.89113599061966,1.0,0.504955470561981,10.0,1.13800001144409,171.726654052734,76.0,0.224244058132172,2.94168281555176,0.0,2.0,3.53361797332764,-0.0574286133050919,3.37054443359375,0.394323974847794,57.255012512207,1.99111111111111,-0.105574205517769,16.6130867004395,0.0603765957057476,136.065997123718,1.2186 -InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.256723523139954,0.0,13.7159271240234,631.02001953125,15.9949188232422,0.345073640346527,14.3385515213013,-0.383337318897247,0.0,-0.34079173207283,167.669799804688,0.0,-186.261962890625,0.825200021266937,0.0647741556167603,61.6284,813.228393554688,0.108535386621952,1.0,0.680955052375793,0.965489387512207,0.654926359653473,8.0,1.65600001811981,318.225891113281,229.0,0.163337916135788,10.4424104690552,,3.0,11.8535442352295,-0.084105484187603,150.556091308594,0.30671900510788,81.4700317382812,3.8109640831758,-0.00287097902037203,8.3888578414917,-0.018313929438591,186.148995399475,2.8478 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.52427875995636,0.0,9.33237075805664,1365.01000976562,14.003080368042,0.0988282039761543,20.4667892456055,-0.0847744569182396,0.0,-0.316010445356369,58.9383087158203,0.0,-50.557056427002,-2.59859991073608,0.043932992964983,62.0774,607.655700683594,0.113401457667351,1.0,6.75272178649902,0.0,0.901171803474426,0.0,4.80000019073486,537.433044433594,216.0,0.0639917030930519,0.0,0.0,0.0,17.2466583251953,-0.0352888740599155,478.494720458984,0.368350714445114,35.1491165161133,12.0,-7.01408644090407e-05,9.5710678100586,0.00270004174672067,158.138996124268,2.7104 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.597961962223053,1.0,12.0512313842773,493.049987792969,31.972677230835,0.298467218875885,9.51439571380615,-0.33742082118988,1.0,-0.32416495680809,120.71720123291,1.0,-136.472274780273,1.48800003528595,0.168752834200859,53.1588,637.70361328125,0.216345995664597,2.0,2.21414399147034,0.0,0.701532781124115,6.0,2.26799988746643,283.739929199219,135.0,0.290997445583344,0.333333343267441,0.0,0.0,5.85041332244873,-0.213393092155457,163.022735595703,0.286701619625092,48.8249359130859,6.25,0.0626395270228386,8.55198383331299,0.0446662381291389,176.15599822998,1.6742 -InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.361443102359772,0.0,5.33209180831909,504.010009765625,16.0059261322021,0.178728699684143,10.3110380172729,-0.103561282157898,1.0,-0.385161161422729,76.915771484375,0.0,-44.5675239562988,-1.31980001926422,0.0610587000846863,39.44,354.655151367188,0.0864336416125298,1.0,1.74187207221985,0.0,0.821271300315857,1.0,2.71399998664856,353.433532714844,87.0,0.121041655540466,1.91925978660583,0.0,0.0,8.79023838043213,-0.0234891343861818,276.517761230469,0.516848385334015,33.1006469726562,8.0,-0.0351925380527973,6.44378232955933,-0.00172985868994147,112.086997032166,2.5458 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.615275859832764,0.0,0.0,149.009994506836,15.9974174499512,0.175296068191528,3.3127429485321,-0.0763271376490593,0.0,-0.402844548225403,49.2934608459473,0.0,-21.4632816314697,-0.706900000572205,0.145684495568275,20.053,150.798736572266,0.352966368198395,1.0,0.499707609415054,0.0,0.824703931808472,0.0,0.526000022888184,231.907730102539,20.0,0.168022021651268,0.0,0.0,0.0,1.6608407497406,-0.0895852074027061,182.6142578125,0.874144494533539,13.8613796234131,0.64,0.00557419145479798,3.23667550086975,0.0,64.0429983139038,0.7968 -InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.482394248247147,0.0,11.3395700454712,957.02001953125,31.973072052002,0.177509963512421,11.0373706817627,-0.116986699402332,0.0,-0.166104257106781,80.1523666381836,0.0,-52.823860168457,0.178200006484985,0.0748876109719276,64.466,812.207763671875,0.403129756450653,0.0,0.0317552387714386,0.0,0.82249003648758,0.0,4.42999982833862,371.384948730469,182.0,0.0531855337321758,0.0,0.0,0.0,5.76131582260132,-0.029333308339119,291.232574462891,0.244894787669182,36.1917877197266,11.1111111111111,0.00139558664523065,10.1063442230225,0.0023224176838994,184.243999481201,4.053 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.499982208013535,0.0,4.33237028121948,169.020004272461,14.0499839782715,0.342405408620834,5.90358018875122,-0.206170111894608,0.0,-0.436738014221191,123.665260314941,0.0,-74.4616775512695,-0.437000006437302,0.0664753913879395,29.694,244.528839111328,0.133345693349838,2.0,0.190969005227089,0.0,0.657594561576843,2.0,0.228000000119209,237.500930786133,74.0,0.197031334042549,0.0,0.0,0.0,4.7239203453064,-0.0318293534219265,113.835678100586,0.436140477657318,44.6637115478516,7.2,-0.0521659031510353,4.72285413742065,0.00860859267413616,100.079998016357,1.59396 -InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.54167377948761,0.0,88.5161819458008,113.050003051758,78.9204025268555,0.616929948329926,4.16093397140503,-0.541029930114746,0.0,-0.268017917871475,225.344085693359,0.0,-197.620315551758,2.13579988479614,0.203009754419327,41.6877,740.877014160156,0.335359692573547,2.0,4.56164169311523,1.88988161087036,0.383070051670074,0.0,1.71099996566772,139.922805786133,51.0,0.226065590977669,0.0,0.0,0.0,1.92081439495087,-0.172798112034798,-85.4212799072266,0.304477363824844,82.3107299804688,1.25,0.0812896341085434,8.62393379211426,-0.0416566878557205,303.758996963501,2.6972 -InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.474866569042206,0.0,13.3283681869507,466.029998779297,15.9969234466553,0.402811795473099,12.065936088562,-0.508890926837921,0.0,-0.361396819353104,204.984634399414,0.0,-258.966674804688,0.63289999961853,0.0711334422230721,56.2876,757.068176269531,0.11795099824667,0.0,0.400562405586243,1.53261888027191,0.597188234329224,15.0,1.5789999961853,303.899780273438,240.0,0.227745860815048,12.3619976043701,0.0,4.0,9.78445529937744,-0.081594318151474,98.9151306152344,0.285271525382996,104.313491821289,3.5,-0.0167389214038849,7.92147779464722,-0.0170879382640123,192.128994941711,2.8901 -InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.160437285900116,1.0,6.77074480056763,153.020004272461,15.9982595443726,0.419459581375122,5.49133348464966,-0.36006972193718,0.0,-0.385824024677277,134.673080444336,1.0,-115.605178833008,0.452300012111664,1.7478924974057e-07,33.4943,374.6103515625,0.388277500867844,1.0,0.204575285315514,1.0,0.580540418624878,9.0,0.989000022411346,186.390228271484,67.0,0.196223646402359,5.67623996734619,,2.0,3.35917139053345,-0.0632289424538612,51.7171516418457,0.419312238693237,43.2385864257812,1.70414201183432,-0.00166911992710084,4.74221324920654,-0.0791966766119003,116.074996948242,1.2047 -InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.144943758845329,1.0,20.0760955810547,135.029998779297,78.9183349609375,0.532868027687073,5.90590333938599,-0.455391734838486,0.0,-0.385817587375641,190.016235351562,1.0,-162.388854980469,0.90499997138977,3.73899382566378e-08,41.1943,563.718017578125,0.436568796634674,1.0,0.819024980068207,1.65096366405487,0.46713200211525,9.0,1.53100001811981,166.575332641602,80.0,0.211717575788498,7.48569059371948,,3.0,3.32756996154785,-0.0657668933272362,-23.4409122467041,0.421178668737411,67.758186340332,1.99111111111111,0.00831478927284479,6.62882375717163,-0.0708924755454063,195.978996276855,1.9672 -InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.465959012508392,0.0,6.33209180831909,535.010009765625,15.9949169158936,0.27195543050766,7.71058702468872,-0.223691642284393,0.0,-0.377409696578979,114.937301635742,0.0,-94.539436340332,1.54330003261566,0.117000058293343,43.5288,459.172515869141,0.24094220995903,1.0,2.38177490234375,0.0,0.72804456949234,2.0,2.40899991989136,307.695556640625,83.0,0.0844341218471527,1.5,0.0,0.0,4.95064163208008,-0.0301464945077896,192.758270263672,0.458809375762939,48.5762825012207,5.53086419753086,-0.0126842586323619,7.01612758636475,0.000686282524839044,124.097996711731,1.8068 -InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.12500037252903,0.0,2.33209204673767,200.009994506836,15.9949159622192,0.312506973743439,5.94295644760132,-0.196071907877922,0.0,-0.360418170690536,113.483985900879,0.0,-71.2016830444336,1.28670001029968,0.0165020003914833,32.8438,349.810272216797,0.279997676610947,0.0,1.65559685230255,0.333333343267441,0.687493026256561,7.0,1.33800005912781,249.656677246094,58.0,0.0563906729221344,5.65685415267944,,2.0,4.18087196350098,-0.0184875503182411,136.17268371582,0.574418127536774,41.2106513977051,1.8,-0.0115306871011853,4.75661468505859,-0.000449547660537064,100.0759973526,1.7006 -InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.117650702595711,1.0,5.99627590179443,217.009994506836,16.0059261322021,0.353623658418655,5.96286916732788,-0.215758889913559,0.0,-0.380506157875061,108.95760345459,1.0,-66.4790649414062,1.4617999792099,0.0154944220557809,36.5665,421.653839111328,0.423638820648193,1.0,2.13685917854309,1.0,0.646376311779022,8.0,1.45500004291534,199.159790039062,67.0,0.138233870267868,5.67623996734619,,2.0,3.3443751335144,-0.0584898926317692,90.2021942138672,0.487374514341354,33.5717315673828,1.70414201183432,-0.0137306666001678,5.29499959945679,0.0108015416190028,112.086997032166,1.8075 -InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.111131846904755,1.0,11.2801055908203,214.029998779297,34.9688529968262,0.463404595851898,8.5863389968872,-0.404211223125458,1.0,-0.315172463655472,183.498031616211,0.0,-160.05876159668,1.58770000934601,0.010384626686573,42.7915,539.812255859375,0.192736968398094,2.0,2.52079129219055,1.31037068367004,0.536595404148102,9.0,1.24699997901917,212.47998046875,113.0,0.305643141269684,7.06555128097534,,2.0,6.8422679901123,-0.206847339868546,28.9819450378418,0.361276686191559,72.6611862182617,2.5,0.0992873162031174,6.75979089736938,-0.0288956817239523,163.538995742798,2.1266 -InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.454340040683746,2.0,9.32836818695068,544.030029296875,15.9983024597168,0.244086503982544,8.65776824951172,-0.273047804832458,2.0,-0.39753195643425,93.6326446533203,0.0,-104.742324829102,0.305500000715256,0.093805730342865,44.747,506.88427734375,0.234408229589462,3.0,0.0933302491903305,1.31037068367004,0.755913496017456,5.0,1.06700003147125,289.9716796875,136.0,0.445106387138367,4.06965494155884,0.0,0.0,5.8161678314209,-0.265867084264755,196.339050292969,0.335267573595047,35.9178848266602,3.515625,0.0227506589144468,7.33762884140015,0.107959978282452,156.095995903015,1.2847 -InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.212948366999626,0.0,27.8475952148438,142.070007324219,19.0012550354004,0.655531942844391,6.82748365402222,-0.778321385383606,0.0,-0.385704457759857,253.730163574219,0.0,-301.257019042969,0.591199994087219,0.0268864165991545,41.9308,487.724243164062,0.400617122650146,0.0,0.349517434835434,1.65096366405487,0.344468027353287,10.0,2.83400011062622,133.329788208008,126.0,0.381280779838562,5.85380077362061,,3.0,3.90871024131775,-0.168750241398811,-120.400382995605,0.303528368473053,98.2087860107422,2.99432892249527,0.113098442554474,6.57686805725098,-0.028072252869606,203.074994087219,2.8424 -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,,1.0,11.2093982696533,115.040000915527,22.9897708892822,,,,1.0,-0.34377533197403,,0.0,,,,31.5915,400.765594482422,,2.0,,2.38110160827637,,10.0,1.71000003814697,,-1474836480.0,0.359296292066574,5.55315780639648,,2.0,,-0.113232351839542,,,,1.99111111111111,0.0085165724158287,4.66486310958862,-0.186019986867905,132.073996543884,0.1939 -InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.297482430934906,0.0,8.86197566986084,91.0299987792969,78.91943359375,0.477179139852524,3.77889180183411,-0.320235460996628,0.0,-0.394006848335266,153.231704711914,0.0,-102.833961486816,1.29009997844696,0.178974092006683,33.5948,364.503234863281,0.247081711888313,1.0,1.6643580198288,0.0,0.522820830345154,0.0,1.5809999704361,167.888153076172,29.0,0.159825444221497,2.0,0.0,0.0,2.16887307167053,-0.0318429954349995,14.6564540863037,0.587085962295532,49.205738067627,3.0,-0.0662257596850395,6.36669921875,-0.0101871890947223,211.839997291565,1.1371 -InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.35251522064209,0.0,0.0,7.05000019073486,34.9729766845703,0.939050614833832,3.29022336006165,-0.577085137367249,0.0,-0.139938309788704,270.964447021484,0.0,-166.518768310547,2.88779997825623,0.240013405680656,35.784,522.301208496094,0.308028608560562,0.0,8.33938884735107,0.0,0.0609493590891361,0.0,3.22900009155273,17.587028503418,29.0,0.249357908964157,0.0,0.0,0.0,1.48704266548157,-0.0902454033493996,-253.377426147461,0.225695297122002,78.1872024536133,2.66666666666667,-0.121731474995613,6.74681758880615,0.0872979238629341,201.286994934082,3.1603 -InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.332967102527618,0.0,4.33209180831909,289.010009765625,15.9949169158936,0.284088134765625,6.99536085128784,-0.192103132605553,0.0,-0.360421270132065,95.4591522216797,0.0,-64.5503997802734,0.951600015163422,0.061700027436018,37.4848,420.4736328125,0.211852982640266,0.0,0.905542552471161,0.333333343267441,0.715911865234375,7.0,1.80200004577637,240.560363769531,77.0,0.056159932166338,6.59753942489624,,2.0,5.08175849914551,-0.0182580482214689,145.101211547852,0.53296959400177,32.0761375427246,2.0,-0.0116461254656315,5.46372127532959,-0.000771599356085062,112.086997032166,1.9546 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.37578746676445,0.0,9.99627590179443,290.010009765625,15.9949169158936,0.360205769538879,7.26647043228149,-0.269495964050293,0.0,-0.359797745943069,125.229232788086,0.0,-93.6930389404297,1.38469994068146,1.23288446118863e-08,45.6128,626.8232421875,0.369934320449829,0.0,1.91739404201508,2.38110160827637,0.639794230461121,11.0,1.87699997425079,222.431045532227,99.0,0.0548681356012821,10.127366065979,0.0,1.0,4.57835388183594,-0.0177934989333153,97.2018127441406,0.480864614248276,43.5372314453125,1.45124716553288,-0.00858565140515566,5.98866558074951,-0.0010085750836879,136.108996391296,2.5454 -InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.328978300094604,1.0,1.16618525981903,61.0099983215332,14.049955368042,0.425575017929077,3.63200044631958,-0.187735736370087,0.0,-0.435488194227219,174.097839355469,1.0,-76.8005218505859,0.77700001001358,0.102672703564167,20.427,128.36474609375,0.189607858657837,1.0,0.603729009628296,0.0,0.574424982070923,2.0,0.675999999046326,234.990646362305,24.0,0.10608883947134,0.0,0.0,0.0,2.57043719291687,-0.0167555343359709,60.8928031921387,0.594525456428528,71.2214202880859,4.0,-0.0390853472054005,2.93877744674683,0.00180173292756081,62.0509986877441,1.08608 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.124999716877937,0.0,14.8230810165405,124.040000915527,19.0012531280518,0.592529714107513,6.48187875747681,-0.55679327249527,0.0,-0.256300181150436,224.776443481445,0.0,-211.219802856445,2.14499998092651,0.0220675487071276,36.159,440.087921142578,0.34627965092659,1.0,4.60102510452271,0.5,0.407470285892487,8.0,1.54799997806549,154.57405090332,112.0,0.358319878578186,6.26120090484619,,2.0,4.09429693222046,-0.201477602124214,-70.202392578125,0.272688388824463,85.2690505981445,2.77777777777778,0.044655941426754,5.89050817489624,0.0289988331496716,167.088994979858,2.57708 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.219108134508133,0.0,18.0132789611816,205.059997558594,16.0169982910156,0.62021267414093,7.38748788833618,-0.403396904468536,0.0,-0.275286048650742,243.78173828125,0.0,-158.559799194336,0.548799991607666,0.0228026118129492,48.823,520.869018554688,0.324751079082489,0.0,0.301181435585022,1.65096366405487,0.37978732585907,12.0,2.68199992179871,149.27978515625,123.0,0.115718580782413,5.85380077362061,,3.0,4.81993913650513,0.00488941185176373,-94.501953125,0.194819450378418,95.8212127685547,2.72108843537415,-0.00726375402882695,6.75947093963623,-0.00685753207653761,176.086996078491,2.8578 -InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.3189297914505,1.0,19.3019046783447,166.029998779297,78.9185180664062,0.497412592172623,6.79799604415894,-0.449868261814117,1.0,-0.344701200723648,222.137176513672,0.0,-200.904571533203,1.57889997959137,0.0154925649985671,43.5995,597.243713378906,0.285771518945694,2.0,2.49292516708374,1.65096366405487,0.502587378025055,9.0,1.50800001621246,224.448181152344,80.0,0.113161109387875,6.4474196434021,,2.0,4.75000381469727,-0.0592368766665459,2.31099319458008,0.381090223789215,99.2032089233398,2.28571428571429,0.0120586138218641,6.72057580947876,0.00657617952674627,193.986996650696,2.3325 -InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.217460572719574,1.0,26.9880466461182,218.059997558594,34.9688529968262,0.583100438117981,8.82869625091553,-0.609542846679688,1.0,-0.318470239639282,232.635284423828,0.0,-243.184814453125,0.341699987649918,0.0355623625218868,51.6135,665.404541015625,0.268270075321198,2.0,0.116758890450001,3.14734530448914,0.416899561882019,12.0,0.975000023841858,166.327331542969,144.0,0.369688898324966,6.83080291748047,,3.0,6.14625215530396,-0.185617685317993,-66.3079452514648,0.301402568817139,92.8127822875977,2.99432892249527,0.13026137650013,7.94615077972412,-0.121132485568523,209.543994903564,2.558 -InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.482204675674438,0.0,13.0523462295532,1262.0400390625,14.0060939788818,0.124526351690292,10.4101858139038,-0.165211364626884,0.0,-0.330937415361404,57.2853698730469,0.0,-76.0015411376953,-1.95659995079041,0.107720196247101,59.378,775.592712402344,0.303754895925522,4.0,3.8282835483551,0.0,0.87547367811203,0.0,-1.12999999523163,402.74072265625,220.0,0.251008808612823,0.0,2.0,0.0,6.12665367126465,-0.135843008756638,345.455352783203,0.248686894774437,26.3527660369873,4.88888888888889,-0.06846883893013,9.12019538879395,0.0499100051820278,176.137996673584,-1.8278 -InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.412973940372467,2.0,13.9925518035889,779.039978027344,15.9979248046875,0.218735665082932,12.5063333511353,-0.291423112154007,2.0,-0.31689265370369,100.654243469238,0.0,-134.10237121582,0.0167999994009733,0.0532478205859661,51.734,513.386962890625,0.234609037637711,4.0,0.000282240012893453,0.200000002980232,0.781264364719391,3.0,1.49399995803833,359.509582519531,216.0,0.536981642246246,4.55118703842163,0.0,0.0,8.90629959106445,-0.333402872085571,258.855346679688,0.237101957201958,46.317440032959,9.37278106508876,0.119543395936489,8.87563419342041,-0.0290765035897493,184.105995178223,1.673 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.250828146934509,0.0,15.9483203887939,97.0299987792969,34.9701538085938,0.596746444702148,5.10371828079224,-0.41098290681839,0.0,-0.358385443687439,225.210433959961,0.0,-155.103805541992,1.57770001888275,3.49796880350084e-09,38.1268,505.498382568359,0.403090327978134,0.0,2.48913717269897,1.65096366405487,0.403253555297852,7.0,1.88900005817413,152.186767578125,67.0,0.114974081516266,5.85380077362061,,3.0,3.04645872116089,-0.022205026820302,-73.0236587524414,0.520342409610748,84.993782043457,1.70414201183432,-0.0325732119381428,5.94705104827881,-0.00457754777744412,158.970995903015,2.699 -InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.478301107883453,0.0,1.33209192752838,385.010009765625,15.9949159622192,0.148519352078438,4.36823844909668,-0.090869776904583,0.0,-0.392198830842972,46.455680847168,0.0,-28.4233474731445,-0.293700009584427,0.276603490114212,31.4548,416.158935546875,0.335231959819794,1.0,0.0862596929073334,1.88988161087036,0.851480662822723,0.0,1.22500002384186,266.336395263672,54.0,0.0752639174461365,8.2033634185791,0.0,0.0,1.6955953836441,-0.0240267813205719,219.880722045898,0.640988647937775,14.5309686660767,0.622837370242215,-0.011879407800734,5.00769138336182,-0.0016848286613822,100.0759973526,1.1673 -InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.507152736186981,0.0,10.6641836166382,694.02001953125,15.9949169158936,0.154319405555725,6.87061834335327,-0.137229323387146,0.0,-0.394438356161118,55.173583984375,0.0,-49.0633888244629,-0.319499999284744,0.160140424966812,45.3215,497.759918212891,0.367782115936279,2.0,0.102080248296261,0.5,0.845680594444275,0.0,1.12000000476837,302.354888916016,72.0,0.182133629918098,1.63299322128296,1.0,0.0,3.24346399307251,-0.0790947452187538,247.181304931641,0.443527340888977,19.7261276245117,3.70247933884298,-0.0810563489794731,7.4633412361145,0.094440884888172,126.093997001648,-0.3196 -InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.373098403215408,0.0,21.6647415161133,783.010009765625,14.0030822753906,0.392355978488922,15.562066078186,-0.375352561473846,0.0,-0.247328251600266,215.628051757812,0.0,-206.283447265625,2.69210004806519,6.44322381049278e-06,75.109,1182.35034179688,0.242973953485489,1.0,7.24740219116211,2.94168281555176,0.607644021511078,18.0,2.77099990844727,333.944427490234,304.0,0.0749742612242699,17.0738658905029,0.0,4.0,11.7807893753052,-0.0335966683924198,118.316368103027,0.258456826210022,118.503242492676,3.32179930795848,-0.00958143826574087,9.95276737213135,0.00394858559593558,218.193994522095,4.4156 -InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.379626244306564,0.0,28.2189464569092,842.059997558594,31.9730739593506,0.284878998994827,14.8002519607544,-0.337219178676605,0.0,-0.298808127641678,165.01237487793,0.0,-195.329727172852,2.1314001083374,0.0903048515319824,66.3155,744.970886230469,0.233832269906998,3.0,4.54286575317383,0.0,0.71512097120285,4.0,2.21600008010864,414.224334716797,180.0,0.444515347480774,0.0,0.0,0.0,10.0029411315918,-0.403440684080124,249.211944580078,0.251584976911545,95.5812225341797,7.04,0.353955000638962,10.8809242248535,-0.172457680106163,239.192999839783,3.6538 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.51399153470993,0.0,0.0,294.010009765625,14.0090990066528,0.182504624128342,4.61611652374268,-0.0970409587025642,0.0,-0.360699981451035,57.6693649291992,0.0,-30.6638298034668,-0.176100000739098,0.178281828761101,29.3221,239.745712280273,0.308975249528885,1.0,0.0310112107545137,1.0,0.817495405673981,0.0,0.972000002861023,258.319152832031,24.0,0.0269859880208969,0.0,0.0,0.0,2.36688089370728,-0.0086546540260315,200.649795532227,0.61592823266983,18.2228584289551,3.0,-0.00449029682204127,4.73205089569092,-0.000348042667610571,74.0619983673096,0.2728 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.349802434444427,2.0,31.3134708404541,1384.0400390625,15.9979305267334,0.25525826215744,17.9251384735107,-0.423361241817474,2.0,-0.312769204378128,164.197357177734,0.0,-272.331237792969,-0.196199998259544,0.0395067445933819,76.823,1005.46380615234,0.452341854572296,4.0,0.0384944416582584,3.96540641784668,0.74474173784256,12.0,3.64599990844727,479.062347412109,370.0,0.545336365699768,11.9466505050659,0.0,2.0,9.10868453979492,-0.363818198442459,314.864990234375,0.18797579407692,105.621543884277,6.54934601664685,0.193818584084511,12.1850347518921,-0.032525472342968,256.171993255615,3.6004 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.292833477258682,0.0,5.0,369.0,12.1500968933105,0.22464257478714,6.8174614906311,-0.108947448432446,0.0,-0.209916934370995,77.8354110717773,0.0,-37.7487182617188,1.78069996833801,0.133846282958984,40.531,469.146789550781,0.209664240479469,0.0,3.17089247703552,1.0,0.77535742521286,6.0,3.44199991226196,268.650146484375,69.0,0.00105927919503301,4.74510288238525,,1.0,4.4755916595459,-0.000127162595163099,190.814743041992,0.127306953072548,26.9688472747803,2.0,-0.000321628234814852,5.96410179138184,-7.63912903494202e-05,108.098997116089,2.81 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.222215250134468,0.0,58.8057632446289,37.060001373291,34.9729766845703,0.770199954509735,5.86913633346558,-0.756983876228333,0.0,-0.356198877096176,356.253387451172,0.0,-350.140319824219,2.68379998207092,6.39188302287153e-09,53.1568,991.575927734375,0.450024008750916,0.0,7.20278263092041,9.1254653930664,0.229800045490265,7.0,3.61999988555908,106.293235778809,102.0,0.226349651813507,0.0,,6.0,3.22788405418396,-0.00179769203532487,-249.960144042969,0.362385421991348,164.783798217773,1.5625,-0.111216224730015,9.11668109893799,-0.0553342513740063,265.329993247986,4.6592 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,0.0,5.44227266311646,305.029998779297,34.9698524475098,,,,0.0,-0.345290243625641,,0.0,,0.697300016880035,,35.1487,305.032531738281,,1.0,0.486227303743362,0.0,,0.0,1.69799995422363,,-884901888.0,0.140168607234955,0.0,1.0,0.0,,-0.0810559466481209,,,,6.0,0.0127998143434525,6.92717218399048,-0.0405138731002808,109.5149974823,-0.2402 -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.268026769161224,2.0,30.0885906219482,404.070007324219,16.0171489715576,0.455606043338776,14.1150274276733,-0.690053343772888,2.0,-0.319447696208954,209.694671630859,0.0,-317.600067138672,-0.0241999998688698,0.0263972859829664,57.943,754.697692871094,0.148885056376457,4.0,0.000585640023928136,4.50879764556885,0.544393956661224,15.0,1.79900002479553,250.559692382812,221.0,0.62351667881012,8.09800910949707,0.0,3.0,11.6409120559692,-0.378775507211685,40.8650093078613,0.208062425255775,96.5128860473633,3.72889417360285,0.235454678535461,9.12875461578369,-0.119339421391487,230.110994338989,1.6912 -InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.236909866333008,2.0,7.9847674369812,88.0299987792969,78.9185180664062,0.548147737979889,4.68268489837646,-0.405971199274063,0.0,-0.357260197401047,182.673522949219,0.0,-135.292343139648,0.835500001907349,4.69804861680245e-09,33.6018,418.745025634766,0.362422972917557,1.0,0.698060274124146,1.0,0.451852291822433,7.0,1.0,150.582489013672,54.0,0.161398991942406,2.94168281555176,0.0,2.0,2.98557257652283,-0.0698763430118561,-32.0910339355469,0.482346028089523,60.8770523071289,1.48760330578512,-0.0459087863564491,5.59043884277344,0.055652778595686,169.964997291565,1.5497 -InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.422793745994568,1.0,1.33209192752838,124.01000213623,16.0059242248535,0.26932829618454,3.92258071899414,-0.11239368468523,0.0,-0.389461845159531,80.5142974853516,1.0,-33.5995101928711,-0.394300013780594,0.10430870950222,20.972,126.468162536621,0.176938161253929,1.0,0.155472487211227,0.0,0.73067170381546,1.0,1.15600001811981,218.430526733398,24.0,0.132066667079926,0.0,0.0,0.0,2.81936717033386,-0.0442660227417946,137.916213989258,0.72569751739502,24.0693321228027,4.0,-0.0192874670028687,3.3998122215271,-0.0023360603954643,64.0429983139038,0.9854 -InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.178547218441963,0.0,17.5695514678955,214.039993286133,34.9688529968262,0.59247100353241,7.26933813095093,-0.437614530324936,0.0,-0.26657110452652,220.014312744141,0.0,-162.50830078125,2.27810001373291,0.0571489073336124,51.882,1006.36181640625,0.242720872163773,1.0,5.18973970413208,2.80396580696106,0.407528966665268,7.0,1.77900004386902,151.336013793945,107.0,0.104978561401367,6.4474196434021,,3.0,5.0894832611084,-0.0729134604334831,-68.6782913208008,0.360843002796173,81.7023849487305,1.45124716553288,0.0307510402053595,8.00967979431152,-0.022639213129878,197.670999526978,3.2384 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.302098780870438,0.0,8.8303689956665,374.019989013672,15.9949178695679,0.360921561717987,8.99889659881592,-0.303660750389099,1.0,-0.302669763565063,144.595520019531,0.0,-121.65518951416,-0.166600003838539,0.0436718203127384,50.8944,552.240356445312,0.183198243379593,2.0,0.0277555603533983,1.31037068367004,0.639078438282013,9.0,0.372000008821487,256.033111572266,113.0,0.137390077114105,8.42163562774658,0.0,2.0,6.95731592178345,-0.0364430397748947,111.437606811523,0.359585016965866,57.9291038513184,1.6,-0.0264582820236683,6.50210618972778,0.00258159916847944,227.884994506836,3.8824 -InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,0.0,34.0570487976074,349.100006103516,22.9897708892822,,,,0.0,-0.412000238895416,,0.0,,,,61.7245,864.517761230469,,2.0,,6.08364343643188,,17.0,,,1640261632.0,0.315698623657227,10.5838384628296,0.0,3.0,,0.013379342854023,,,,2.56,-0.0538613796234131,8.91417217254639,-0.0804107561707497,228.11899471283,3.8464 -InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.485332131385803,0.0,6.4985556602478,790.010009765625,14.0030794143677,0.0643839314579964,5.77592945098877,-0.0437905043363571,0.0,-0.324847966432571,22.3088417053223,0.0,-15.1732816696167,-1.5786999464035,0.28286799788475,45.9251,811.104614257812,0.290604263544083,1.0,2.4922935962677,1.5,0.935616075992584,0.0,2.31200003623962,324.188201904297,91.0,0.0250725504010916,10.3923044204712,0.0,0.0,2.46359419822693,-0.00619121035560966,301.879364013672,0.477567970752716,7.72994804382324,0.877914951989026,-0.00590305589139462,7.05204153060913,-0.000406366802053526,134.116996765137,1.1971 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.417324542999268,1.0,41.9925537109375,2454.02001953125,15.9982643127441,0.220759376883507,14.5366954803467,-0.307269006967545,3.0,-0.350781917572021,130.948471069336,2.0,-182.263626098633,1.37730002403259,0.126202151179314,87.5935,1961.06262207031,0.161058157682419,2.0,1.89695525169373,4.77054214477539,0.779240608215332,4.0,6.11299991607666,462.224395751953,354.0,0.194334834814072,16.7050762176514,0.0,0.0,10.3608798980713,-0.09685567766428,331.275909423828,0.237873703241348,77.6750793457031,2.60631001371742,0.0181352011859417,14.4848537445068,-0.00550732528790832,272.217992782593,3.8715 -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,0.503746807575226,0.0,23.3283672332764,601.010009765625,15.9949188232422,0.396938920021057,10.4028730392456,-0.450768768787384,0.0,-0.369098007678986,217.258666992188,0.0,-246.721649169922,2.43530011177063,0.168931022286415,64.7158,1028.39196777344,0.231564596295357,1.0,5.93068599700928,0.5,0.603061079978943,6.0,2.07500004768372,330.076599121094,203.0,0.091385506093502,9.06131935119629,0.0,2.0,6.23656797409058,-0.0436969622969627,112.817932128906,0.324983388185501,118.91333770752,2.65140478668054,-0.00435632048174739,8.79806613922119,0.0021397341042757,196.163994789124,2.5557 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.373638838529587,2.0,8.2158145904541,88.0299987792969,34.9693794250488,0.539079070091248,4.69525098800659,-0.400944620370865,0.0,-0.344673603773117,165.140274047852,0.0,-122.824478149414,1.2422000169754,7.33949567788272e-10,30.9118,349.284240722656,0.411597043275833,1.0,1.54306089878082,0.5,0.46092090010643,7.0,0.824000000953674,141.197479248047,54.0,0.159899801015854,3.30192732810974,0.0,2.0,2.76269936561584,-0.115299142897129,-23.9428062438965,0.463390409946442,50.5887031555176,1.8,0.0677288994193077,4.76037120819092,-0.0390674099326134,125.513997077942,1.4406 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.302345842123032,2.0,41.7638168334961,1258.06994628906,31.9720726013184,0.127228409051895,16.0212383270264,-0.194549277424812,0.0,-0.309417396783829,77.217414855957,0.0,-118.075775146484,2.0171000957489,0.0693357884883881,79.249,1001.29431152344,0.299889713525772,4.0,4.06869220733643,2.94168281555176,0.872771561145782,11.0,3.07500004768372,529.702209472656,266.0,0.543546617031097,3.08086538314819,0.0,3.0,10.1057891845703,-0.45906063914299,452.484771728516,0.201694160699844,46.8647651672363,5.47919143876338,0.413914769887924,13.7544717788696,-0.362432897090912,283.183997154236,4.2353 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.222221672534943,0.0,2.0,268.0,12.1500825881958,0.255804359912872,6.8885555267334,-0.106064811348915,0.0,-0.208589196205139,83.6219635009766,0.0,-34.6723899841309,2.29620003700256,0.0253069698810577,35.916,392.244659423828,0.22192357480526,0.0,5.27253437042236,0.333333343267441,0.744195640087128,6.0,2.8659999370575,243.276168823242,58.0,0.00292761926539242,5.65685415267944,,2.0,5.1854944229126,-0.00091627036454156,159.654205322266,0.141303911805153,27.3358631134033,1.8,-0.00011880823149113,5.30940103530884,-2.99999337585177e-05,96.0879974365234,2.3034 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.186832025647163,3.0,3.88555788993835,113.019996643066,15.9949169158936,0.332180380821228,4.9409761428833,-0.216802969574928,0.0,-0.325649857521057,101.971237182617,1.0,-66.5531997680664,-0.669399976730347,2.36307158729687e-07,29.6245,304.821563720703,0.324919611215591,2.0,0.448096364736557,0.0,0.667819619178772,8.0,-0.426999986171722,205.004272460938,60.0,0.219635352492332,3.49413561820984,0.0,1.0,3.33555507659912,-0.0921366959810257,103.033027648926,0.455542147159576,31.3026733398438,1.8,0.000681488832924515,4.24221324920654,-0.0765260607004166,102.071997642517,0.8941 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.3781818151474,0.0,5.16618537902832,657.010009765625,14.0091009140015,0.161691129207611,11.5345668792725,-0.112462066113949,0.0,-0.361126929521561,73.1892929077148,0.0,-50.9058151245117,-2.13770008087158,0.047246415168047,43.2431,397.029541015625,0.0885104015469551,1.0,4.56976127624512,0.0,0.838308870792389,0.0,2.95099997520447,379.459503173828,87.0,0.0270459596067667,1.91925978660583,0.0,0.0,9.96867084503174,-0.008552186191082,306.270202636719,0.471219152212143,33.1290435791016,8.0,-0.00479573383927345,6.69023466110229,-0.000169157283380628,110.094997406006,1.5872 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.401654988527298,1.0,41.9925537109375,2454.02001953125,15.9982643127441,0.220738738775253,14.1037368774414,-0.304139316082001,4.0,-0.350782245397568,120.783393859863,1.0,-166.418365478516,2.14840006828308,0.105953752994537,87.6635,1958.99682617188,0.173866122961044,2.0,4.61562252044678,4.77054214477539,0.779261291027069,4.0,5.77600002288818,426.394683837891,354.0,0.196543991565704,16.7050762176514,0.0,0.0,10.1572313308716,-0.0988880395889282,305.611297607422,0.240299105644226,66.0900268554688,2.60631001371742,0.0151889445260167,14.537260055542,-0.00609705271199346,272.217992782593,4.0156 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.396129190921783,1.0,8.66418361663818,768.02001953125,15.9977865219116,0.184973850846291,11.8123092651367,-0.166409954428673,1.0,-0.329210251569748,78.4788665771484,0.0,-70.6027603149414,-1.78340005874634,0.0695978626608849,47.873,538.637634277344,0.116328254342079,2.0,3.18051552772522,0.5,0.81502616405487,3.0,3.31299996376038,345.791168212891,166.0,0.2642782330513,5.1481785774231,0.0,0.0,9.61609268188477,-0.152339711785316,267.312316894531,0.347093939781189,33.2962303161621,4.0,0.0612950883805752,7.84359455108643,-0.0332842506468296,152.107995986938,2.6624 -InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.391065865755081,1.0,10.0,652.0,12.1101980209351,0.440864980220795,13.5189266204834,-0.278551280498505,0.0,-0.146476581692696,218.347991943359,1.0,-137.958587646484,3.27589988708496,0.0783833265304565,55.233,751.80029296875,0.137847632169724,0.0,10.731520652771,0.333333343267441,0.559135019779205,8.0,4.70900011062622,276.923797607422,126.0,0.000915230135433376,6.59753942489624,,2.0,10.5957164764404,-6.11804280197248e-05,58.575813293457,0.155320033431053,108.1416015625,2.77777777777778,-0.000313612486934289,8.09385776519775,-7.96215899754316e-05,144.131996154785,3.6271 -InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.466745883226395,1.0,13.8303689956665,628.02001953125,15.9949178695679,0.258355289697647,10.1987705230713,-0.223074793815613,0.0,-0.297453075647354,112.076553344727,1.0,-96.7715911865234,1.28719997406006,0.0595931522548199,55.3905,716.533081054688,0.243605434894562,2.0,1.65688383579254,0.333333343267441,0.741644680500031,9.0,1.80999994277954,321.731292724609,153.0,0.215062648057938,7.48614168167114,,2.0,7.10651779174805,-0.0999526754021645,209.654739379883,0.344407230615616,48.6196899414062,3.0,-0.0127471759915352,8.15642642974854,0.0100571168586612,162.126996040344,2.3453 -InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.339899778366089,0.0,75.5332565307617,86.0400009155273,78.91943359375,0.57865297794342,6.20009088516235,-0.491318136453629,0.0,-0.357216566801071,268.363922119141,0.0,-227.860336303711,1.58480000495911,2.46335529752173e-09,48.2218,792.205749511719,0.36127507686615,1.0,2.5115909576416,3.53277564048767,0.42134702205658,9.0,1.88199996948242,195.409576416016,99.0,0.194551303982735,6.60385465621948,,4.0,3.9601526260376,-0.0352642126381397,-72.954345703125,0.420676082372665,124.460083007812,1.97530864197531,-0.0500028543174267,8.47704982757568,0.0253994632512331,273.890995979309,2.78888 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.117647081613541,0.0,6.43865299224854,217.020004272461,15.9959182739258,0.305048197507858,6.6930947303772,-0.25351345539093,0.0,-0.360407471656799,104.002250671387,0.0,-86.4321517944336,0.341699987649918,0.0141119295731187,34.6588,367.964691162109,0.297349482774734,0.0,0.116758890450001,0.5,0.694951772689819,8.0,0.975000023841858,236.934860229492,71.0,0.207648083567619,5.11154460906982,,2.0,4.60845375061035,-0.098047435283661,132.932601928711,0.433552473783493,35.4582290649414,2.0,-0.00579595705494285,5.16486310958862,-0.0440394021570683,116.074996948242,1.4008 -InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.428032577037811,0.0,23.2678241729736,690.049987792969,31.9720726013184,0.320997774600983,10.6386890411377,-0.380996376276016,0.0,-0.327504396438599,139.205291748047,0.0,-165.224548339844,0.0747999995946884,0.149062961339951,56.034,1158.73913574219,0.165509670972824,4.0,0.00559504004195333,0.333333343267441,0.679002225399017,10.0,0.861000001430511,294.459045410156,195.0,0.27726799249649,5.98999404907227,,2.0,7.29204893112183,-0.204911693930626,155.253768920898,0.254357188940048,60.3683700561523,2.39714625445898,0.158059909939766,9.06154155731201,-0.129307955503464,212.188997268677,2.5093 -InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.517933666706085,0.0,39.7290725708008,989.02001953125,30.973762512207,0.347880691289902,13.4059934616089,-0.403617560863495,0.0,-0.300362050533295,189.886596679688,0.0,-220.309906005859,1.91059994697571,0.145115926861763,85.8345,1247.37170410156,0.427345514297485,1.0,3.65039229393005,1.5,0.652119278907776,20.0,1.97699999809265,355.951690673828,270.0,0.122577577829361,15.8594980239868,0.0,3.0,5.73157930374146,-0.0313583686947823,166.065078735352,0.258827358484268,103.647369384766,3.12244897959184,-0.0252282340079546,11.2396583557129,-0.00465832697227597,263.170994758606,3.326 -InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.272327184677124,0.0,13.3348379135132,289.040008544922,34.9688529968262,0.399374544620514,5.78116989135742,-0.393241226673126,1.0,-0.28402578830719,138.988830566406,0.0,-136.854339599609,-0.0907000005245209,0.0705752223730087,34.1894,497.804565429688,0.349110543727875,3.0,0.00822648964822292,1.5,0.600625455379486,4.0,1.33200001716614,209.027435302734,63.0,0.173901379108429,2.0800838470459,0.0,0.0,3.35489511489868,-0.139572754502296,70.0386047363281,0.283175587654114,48.3703765869141,2.0,0.125052362680435,5.99570083618164,-0.0976873189210892,137.528997421265,0.851 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.430886268615723,2.0,46.6579627990723,9.0600004196167,34.9739570617676,0.985409140586853,5.41933298110962,-0.669106006622314,4.0,-0.143226534128189,356.817901611328,0.0,-242.284133911133,3.6340000629425,0.159686714410782,52.8266,849.533142089844,0.210578873753548,0.0,13.2059564590454,3.96540641784668,0.014590872451663,4.0,4.4520001411438,5.28337335586548,70.0,0.195325762033463,0.0,,0.0,3.41274070739746,-0.0433839522302151,-351.534545898438,0.183313235640526,129.204223632812,3.7037037037037,-0.0667404532432556,8.80336093902588,-0.00285590719431639,166.114995956421,0.4776 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.492250055074692,0.0,4.33209180831909,369.010009765625,15.9949169158936,0.25836443901062,5.69821119308472,-0.191844329237938,0.0,-0.377120465040207,93.7132720947266,0.0,-69.5852737426758,-0.333099991083145,0.172586783766747,36.8678,434.492340087891,0.280691862106323,1.0,0.110955610871315,0.0,0.74163556098938,2.0,1.35000002384186,269.004119873047,67.0,0.084070049226284,0.0,0.0,0.0,3.11533355712891,-0.0306271184235811,175.290832519531,0.507853507995605,33.9914321899414,1.70414201183432,-0.0111814392730594,5.56009769439697,-6.87151405145414e-05,112.086997032166,1.3148 -InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.471265852451324,0.0,10.498556137085,744.02001953125,14.0040855407715,0.22409500181675,9.93009853363037,-0.211102858185768,0.0,-0.31364431977272,102.170944213867,0.0,-96.2474746704102,0.85860002040863,0.117921657860279,51.7405,756.440368652344,0.159910038113594,2.0,0.737193942070007,0.0,0.775905013084412,6.0,0.559000015258789,353.755950927734,174.0,0.166362881660461,4.74510288238525,1.0,1.0,7.17120218276978,-0.101951651275158,251.585021972656,0.332853883504868,46.5824813842773,3.0,-0.0570257753133774,7.86949872970581,0.098121128976345,160.134996414185,1.7869 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.117647103965282,0.0,22.7790622711182,133.070007324219,15.9999933242798,0.633190810680389,6.59258079528809,-0.618735134601593,0.0,-0.401944428682327,251.954650878906,0.0,-246.202575683594,1.02699995040894,0.0202056188136339,45.7508,475.940338134766,0.388378649950027,0.0,1.05472898483276,2.38110160827637,0.366809189319611,13.0,0.903999984264374,145.958038330078,119.0,0.196679979562759,4.58575630187988,,3.0,3.89895606040955,0.0265110768377781,-105.996612548828,0.364541381597519,100.255950927734,2.47933884297521,-0.0533232837915421,6.20668458938599,-0.104437246918678,180.074995994568,2.255 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.136025071144104,0.0,8.06966018676758,217.020004272461,34.9693794250488,0.43224623799324,6.66712474822998,-0.281023025512695,0.0,-0.300834268331528,153.916152954102,0.0,-100.067916870117,1.02180004119873,0.0149596687406301,40.6014,510.823852539062,0.263884723186493,1.0,1.04407525062561,1.65096366405487,0.567753732204437,7.0,1.29299998283386,202.168258666992,67.0,0.0458443500101566,5.85380077362061,,3.0,4.80803442001343,-0.010837989859283,48.2521133422852,0.462675213813782,54.8071403503418,1.70414201183432,-0.0240701902657747,5.94329452514648,0.0139094227924943,133.536996841431,2.2306 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.493557006120682,2.0,0.0,37.0099983215332,16.0059242248535,0.461686104536057,2.81182646751404,-0.1954425573349,0.0,-0.382195264101028,129.190963745117,2.0,-54.6895637512207,0.408399999141693,1.2605413246547e-07,16.261,81.6017379760742,0.298872888088226,1.0,0.166790559887886,0.0,0.538313925266266,4.0,0.293000012636185,150.633285522461,14.0,0.137713983654976,0.0,0.0,0.0,1.97144746780396,-0.0556201115250587,21.4423179626465,0.704080760478973,36.150764465332,4.0,-0.0122001171112061,2.27005553245544,-0.00103676482103765,52.0319986343384,0.3713 -InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.164447352290154,0.0,7.8266453742981,135.039993286133,31.9720726013184,0.586266338825226,5.88280963897705,-0.428587883710861,0.0,-0.325787425041199,225.998870849609,0.0,-165.215667724609,-0.506900012493134,2.54132430654863e-08,36.9288,365.423767089844,0.311217486858368,0.0,0.256947606801987,0.333333343267441,0.413733661174774,10.0,1.72000002861023,159.489532470703,88.0,0.112610802054405,5.65685415267944,,2.0,4.05197620391846,-0.0143555505201221,-66.5093383789062,0.492988258600235,87.1199417114258,2.28571428571429,-0.0114610809832811,5.02032470703125,7.14058623998426e-05,134.069996833801,1.8236 -InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.445178061723709,0.0,23.7670211791992,689.02001953125,15.995922088623,0.354830145835876,10.6530847549438,-0.407088965177536,1.0,-0.336726784706116,163.508514404297,0.0,-187.589782714844,1.5353000164032,0.116818360984325,67.92,1063.77868652344,0.244873687624931,1.0,2.35714602470398,5.08567523956299,0.645169854164124,9.0,1.87699997425079,297.29931640625,259.0,0.272335708141327,16.5180625915527,0.0,3.0,6.79994869232178,-0.0794417187571526,133.790817260742,0.293444722890854,75.3460006713867,2.56,-0.0433403067290783,9.29710578918457,-0.104579694569111,212.162994384766,3.46 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.473588854074478,0.0,7.0,790.010009765625,15.9974184036255,0.0853050500154495,6.55880355834961,-0.0533487237989902,0.0,-0.390225172042847,30.2452907562256,0.0,-18.9150314331055,1.31089997291565,0.250134825706482,45.527,716.281799316406,0.273195743560791,1.0,1.71845877170563,0.0,0.914694964885712,0.0,2.59500002861023,324.309234619141,82.0,0.154349341988564,2.82842707633972,0.0,0.0,3.12638115882874,-0.0509550981223583,294.063934326172,0.588961839675903,10.7236042022705,1.11111111111111,-0.0452691540122032,7.81402587890625,0.0132318278774619,136.108996391296,2.7441 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.278970092535019,0.0,4.11792278289795,140.020004272461,34.9688529968262,0.41589567065239,5.24596357345581,-0.244939059019089,0.0,-0.302465289831161,145.177185058594,0.0,-85.5011596679688,0.575399994850159,0.00166125281248242,35.8644,411.37646484375,0.353252083063126,1.0,0.33108514547348,0.333333343267441,0.584104359149933,7.0,0.901000022888184,203.893981933594,58.0,0.0410009883344173,5.65685415267944,,2.0,3.38410115242004,-0.0123502882197499,58.7167930603027,0.51353257894516,50.6771697998047,1.8,-0.00201437715440989,5.0206446647644,-0.0010634494246915,121.525997161865,1.9222 -InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,0.0,14.664740562439,2104.07006835938,31.9728298187256,,,,0.0,-0.328851848840714,,0.0,,-2.03099989891052,,44.6301,1184.41479492188,,6.0,4.12496089935303,4.76220293421648e-06,,6.0,5.40000009536743,,755359680.0,0.323518097400665,0.00104044668842107,0.0,2.0,,-0.224597156047821,,,,3.11111111111111,0.0631789118051529,15.0751514434814,-0.000317534140776843,122.105997085571,0.8595 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.34233957529068,0.0,4.33209180831909,305.010009765625,15.9949159622192,0.270044714212418,7.74274730682373,-0.20483423769474,0.0,-0.406575053930283,92.6999816894531,0.0,-70.3147659301758,-0.558499991893768,0.0699660032987595,34.3648,290.268768310547,0.118241436779499,1.0,0.311922252178192,0.0,0.729955315589905,2.0,1.79100000858307,250.576446533203,63.0,0.094791166484356,2.55577230453491,0.0,0.0,6.28550481796265,-0.0441078767180443,157.87646484375,0.500778317451477,31.8217182159424,5.0,-0.00416907155886292,5.2232346534729,0.000961047306191176,100.0759973526,1.1707 -InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.142857119441032,1.0,1.0,154.009994506836,14.0142469406128,0.295778632164001,5.23146629333496,-0.126133695244789,0.0,-0.324785083532333,101.086441040039,0.0,-43.1079330444336,-0.342900007963181,0.021397789940238,28.974,283.827911376953,0.288689076900482,1.0,0.117580406367779,0.0,0.704221367835999,6.0,0.140000000596046,240.677383422852,45.0,0.0781575813889503,2.14913988113403,0.0,1.0,3.6092574596405,-0.0330635271966457,139.590942382812,0.611802160739899,34.5476875305176,1.5,-0.0143486289307475,4.25661468505859,0.00725735398009419,86.072998046875,1.39 -InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.454219728708267,2.0,3.33209204673767,214.009994506836,15.9949159622192,0.293106734752655,5.63729095458984,-0.219290763139725,0.0,-0.388132452964783,92.7408676147461,2.0,-69.3850173950195,1.15989995002747,0.113546118140221,31.0178,268.202178955078,0.231450781226158,1.0,1.34536802768707,0.0,0.706893265247345,2.0,1.20299994945526,223.665618896484,45.0,0.0842875465750694,2.38110160827637,0.0,0.0,3.69244313240051,-0.0277638174593449,130.924758911133,0.518762111663818,29.3438129425049,3.84,-0.0198554992675781,4.30058479309082,0.00437680585309863,88.0649976730347,1.1094 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.471636980772018,0.0,11.3283681869507,851.010009765625,15.9979438781738,0.120639689266682,7.76942539215088,-0.0961592644453049,0.0,-0.417630910873413,45.035327911377,0.0,-35.8966751098633,0.656300008296967,0.130550727248192,47.3498,642.672729492188,0.228387147188187,1.0,0.430729687213898,3.14734530448914,0.879360318183899,0.0,3.21099996566772,328.269073486328,95.0,0.0752622708678246,6.83080291748047,0.0,0.0,4.98068428039551,-0.0240425206720829,283.233734130859,0.492011576890945,16.8118858337402,2.21453287197232,-0.0120851658284664,7.87793493270874,-0.00141777843236923,136.108996391296,2.4395 -InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.269626796245575,1.0,20.4869499206543,544.030029296875,15.995922088623,0.396042346954346,14.1450147628784,-0.547346651554108,1.0,-0.359741449356079,204.77375793457,0.0,-283.005676269531,1.519700050354,0.061776552349329,63.3746,886.784606933594,0.116922274231911,2.0,2.30948805809021,3.14734530448914,0.603957653045654,16.0,1.89600002765656,312.276397705078,238.0,0.190775126218796,11.4499855041504,,3.0,11.617317199707,-0.0956459268927574,107.502647399902,0.260224342346191,105.878303527832,3.49519890260631,0.0347440615296364,8.53779315948486,-0.0913020819425583,202.147994995117,3.0285 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.358408242464066,2.0,15.494553565979,394.019989013672,15.9949178695679,0.384828805923462,9.79305171966553,-0.34771254658699,1.0,-0.287730872631073,184.233047485352,0.0,-166.464004516602,0.467000007629395,0.10110692679882,54.1115,774.247985839844,0.168016269803047,2.0,0.218088999390602,2.38110160827637,0.615171194076538,14.0,0.776000022888184,294.507232666016,183.0,0.203898578882217,11.1108913421631,0.0,2.0,7.1575140953064,-0.0811159685254097,110.27417755127,0.31835675239563,88.1997833251953,2.75,-0.00405489234253764,7.55161428451538,0.0195363946259022,174.13799571991,2.3126 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.117650009691715,0.0,8.66073799133301,199.029998779297,16.0168704986572,0.47250959277153,6.49455547332764,-0.245646148920059,0.0,-0.275410950183868,152.729766845703,0.0,-79.4004592895508,0.595399975776672,0.0142223034054041,40.001,410.741973876953,0.341828852891922,0.0,0.354501157999039,0.5,0.527490377426147,9.0,3.21700000762939,170.501266479492,80.0,0.0582411661744118,5.11154460906982,,2.0,4.18216180801392,-0.000891415576916188,17.7714996337891,0.243740737438202,49.367000579834,2.28571428571429,-0.0195172075182199,5.57311105728149,-0.00891489256173372,130.081996917725,2.4264 -InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.502463698387146,0.0,0.0,176.009994506836,14.0080556869507,0.16922128200531,3.44684481620789,-0.0681419968605042,0.0,-0.345280349254608,44.8260765075684,0.0,-18.0505561828613,-0.973200023174286,0.152270883321762,20.7927,181.34294128418,0.380066066980362,1.0,0.94711822271347,0.0,0.83077871799469,0.0,0.330000013113022,220.070129394531,20.0,0.0641189962625504,0.0,0.0,0.0,1.61196196079254,-0.0346897058188915,175.244064331055,0.784664988517761,11.8742580413818,0.64,0.00263020768761635,3.32842707633972,0.0,62.0509986877441,1.0147 -InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.22853709757328,0.0,11.7620182037354,135.029998779297,34.9688529968262,0.511612951755524,5.90904712677002,-0.399962157011032,0.0,-0.334467887878418,185.326080322266,0.0,-144.8818359375,0.414499998092651,0.00113775057252496,40.5794,527.452514648438,0.414257317781448,2.0,0.171810254454613,1.65096366405487,0.488387048244476,9.0,0.541999995708466,176.91276550293,80.0,0.141130000352859,7.48569059371948,,3.0,3.45445823669434,-0.0284731406718493,-8.41331577301025,0.385465145111084,67.1323089599609,1.99111111111111,-0.00796394236385822,5.89050817489624,-0.0369851142168045,147.543996810913,1.79388 -InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.399389356374741,1.0,6.99627590179443,305.019989013672,15.9959173202515,0.148052617907524,6.15599298477173,-0.101166486740112,1.0,-0.310055136680603,53.8587455749512,0.0,-36.8024559020996,0.952400028705597,0.182526558637619,31.519,285.093475341797,0.204146981239319,2.0,0.907065749168396,0.0,0.851947367191315,3.0,1.54100000858307,309.92236328125,45.0,0.262800455093384,0.0,0.0,0.0,3.77563333511353,-0.147773697972298,256.063629150391,0.453695327043533,19.592794418335,7.2,0.0218530427664518,5.8164963722229,0.00903296656906605,104.063997268677,1.348 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.500043928623199,0.0,13.6641836166382,373.010009765625,15.9949178695679,0.456115305423737,9.34573364257812,-0.325784683227539,0.0,-0.308664560317993,196.759307861328,0.0,-140.537200927734,1.36790001392365,2.18890350289769e-09,53.72,810.416870117188,0.234552264213562,0.0,1.87115037441254,4.24264049530029,0.543884694576263,13.0,1.91700005531311,234.621337890625,144.0,0.116519190371037,13.1604700088501,0.0,0.0,7.15367031097412,-0.0506212674081326,37.8620262145996,0.432092308998108,84.878158569336,1.33333333333333,-0.0132126193493605,7.02705049514771,0.00429434049874544,160.130995750427,3.586 -InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.458740144968033,0.0,15.3320922851562,974.010009765625,15.9949178695679,0.163808524608612,10.3656454086304,-0.126479312777519,3.0,-0.294703304767609,72.2415771484375,2.0,-55.7789344787598,1.57679998874664,0.102270431816578,60.153,953.084106445312,0.265633523464203,1.0,2.48629832267761,1.31037068367004,0.836191475391388,6.0,3.65000009536743,368.770751953125,153.0,0.128190889954567,6.53404712677002,0.0,0.0,6.55208301544189,-0.0316778309643269,296.529174804688,0.381623536348343,31.8594264984131,3.27272727272727,-0.0346379764378071,9.68426895141602,-0.00588914006948471,172.141995429993,3.6582 -InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.418147385120392,0.0,46.4469680786133,1094.05004882812,30.973762512207,0.394158780574799,17.0355892181396,-0.663908183574677,0.0,-0.246067151427269,257.295928955078,0.0,-433.380889892578,2.77110004425049,0.0948303192853928,88.8165,1091.63464355469,0.195940881967545,1.0,7.67899513244629,0.75,0.605841219425201,23.0,3.05100011825562,395.476379394531,389.0,0.483807504177094,11.8764972686768,0.0,3.0,12.0821294784546,-0.506972551345825,138.180450439453,0.145495057106018,167.955642700195,5.78566732412886,0.454294919967651,12.4644031524658,-0.156585097312927,311.167993545532,5.3315 -InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.332989305257797,1.0,12.9965543746948,628.02001953125,16.0059261322021,0.275128871202469,10.1587104797363,-0.269923776388168,1.0,-0.351244390010834,117.109107971191,0.0,-114.893547058105,1.93359994888306,0.0859268680214882,53.6599,762.235534667969,0.166456505656242,2.0,3.73880887031555,1.31037068367004,0.724871098995209,9.0,2.02600002288818,308.542724609375,139.0,0.151726588606834,7.06555128097534,,2.0,7.59482097625732,-0.0728432983160019,191.433609008789,0.28043520450592,49.8477058410645,3.0,-0.000862291955854744,8.29500007629395,-0.0061501651071012,162.126996040344,2.083 -InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.606004118919373,0.0,7.33209180831909,914.010009765625,15.9979438781738,0.0846889764070511,17.4667797088623,-0.0731749460101128,0.0,-0.421722233295441,40.8829536437988,0.0,-35.3246459960938,-2.7014000415802,0.0270943380892277,49.6958,474.577545166016,0.0447876751422882,1.0,7.29756212234497,0.0,0.91531103849411,0.0,4.2649998664856,441.859375,150.0,0.0834003686904907,0.0,0.0,0.0,16.2112331390381,-0.0336307436227798,400.976440429688,0.457969725131989,19.7359313964844,10.0,-0.00744553282856941,7.8111743927002,-0.000603174732532352,136.108996391296,3.1194 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.260799795389175,0.0,11.4386529922485,419.019989013672,15.9959192276001,0.1556666046381,9.003342628479,-0.132447496056557,0.0,-0.349294304847717,59.6158676147461,0.0,-50.7236099243164,0.85259997844696,0.0231077801436186,44.283,530.377807617188,0.271554350852966,0.0,0.726926743984222,2.38110160827637,0.844333410263062,8.0,1.47699999809265,323.355590820312,97.0,0.300519555807114,4.58575630187988,,3.0,6.35039854049683,-0.169532507658005,263.739715576172,0.409353107213974,22.8311767578125,1.97530864197531,0.0200326517224312,7.04854726791382,-0.0629015788435936,140.096996307373,2.0122 -InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.450429081916809,1.0,20.6567363739014,1097.03002929688,15.998706817627,0.211290210485458,17.0743446350098,-0.282648265361786,0.0,-0.375298082828522,108.886054992676,1.0,-145.659637451172,-1.17320001125336,0.0301084704697132,68.0185,841.335021972656,0.128328695893288,1.0,1.37639820575714,1.65096366405487,0.788709819316864,10.0,3.39800000190735,406.452819824219,303.0,0.436508595943451,8.7603759765625,,3.0,14.3691339492798,-0.213224649429321,297.566741943359,0.258870452642441,56.1132164001465,5.44444444444444,-0.0571882985532284,10.5696802139282,0.15274803340435,216.150994300842,3.4668 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.374451875686646,0.0,0.0,34.0400009155273,34.9710578918457,0.676695764064789,3.19220280647278,-0.495246887207031,0.0,-0.389718472957611,207.619277954102,0.0,-151.948348999023,1.23950004577637,0.197003334760666,27.3758,309.586181640625,0.239352822303772,1.0,1.53636026382446,0.0,0.323304235935211,0.0,1.33700001239777,99.1940536499023,24.0,0.239392504096031,0.0,0.0,0.0,1.79926550388336,-0.0809684842824936,-108.425231933594,0.532485544681549,63.700366973877,5.33333333333333,-0.111551217734814,5.05600070953369,0.0728234425187111,146.379996299744,1.3489 -InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,0.0,0.0,4.03999996185303,22.9897689819336,,,,0.0,-0.269533097743988,,0.0,,,,9.9744,32.0300483703613,,3.0,,0.0,,3.0,-1.67900002002716,,-294967296.0,0.00289858062751591,0.0,0.0,0.0,,-0.00120552268344909,,,,0.0,-0.000243767673964612,1.02456390857697,0.0,42.0209999084473,-0.1183 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.100000388920307,0.0,22.5624942779541,218.070007324219,34.9701538085938,0.597762107849121,7.76379060745239,-0.564063310623169,0.0,-0.1925930082798,226.151184082031,0.0,-213.401916503906,0.0885000005364418,0.0101128304377198,50.4878,569.2880859375,0.48011189699173,0.0,0.0078322496265173,3.53277564048767,0.402237892150879,13.0,2.57699990272522,152.178558349609,134.0,0.183328747749329,5.11154460906982,,4.0,3.95778846740723,0.00673824455589056,-73.9726257324219,0.379169851541519,85.5597152709961,2.75,-0.0202541593462229,7.12933444976807,-0.0452435165643692,192.085995674133,2.5634 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.315542489290237,0.0,3.83036923408508,305.019989013672,15.9949169158936,0.29502922296524,5.41206741333008,-0.172597035765648,1.0,-0.266742676496506,110.262786865234,0.0,-64.5055770874023,-1.01629996299744,0.105239950120449,32.3065,348.385192871094,0.30455294251442,0.0,1.03286564350128,0.0,0.70497077703476,3.0,1.16299998760223,263.472351074219,60.0,0.0232657622545958,3.04182171821594,0.0,0.0,3.19424080848694,0.0058974833227694,153.209564208984,0.455906242132187,41.2090759277344,1.8,-0.0105061186477542,4.92996120452881,-0.00612894864752889,102.071997642517,1.7807 -InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.576023936271667,0.0,5.16618537902832,657.010009765625,14.0091009140015,0.070800393819809,12.8906993865967,-0.0502697862684727,0.0,-0.363884657621384,28.0465354919434,0.0,-19.9136371612549,-2.41499996185303,0.0356621481478214,43.2651,381.587432861328,0.0608661472797394,1.0,5.83222484588623,0.0,0.929199576377869,0.0,3.05999994277954,368.088775634766,96.0,0.0296331718564034,0.0,0.0,0.0,11.6463823318481,-0.0120891109108925,340.042236328125,0.464744687080383,11.1102228164673,8.0,-0.00252518872730434,6.52709770202637,-0.000196016044355929,110.094997406006,1.5888 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.133333265781403,0.0,1.0,183.0,12.1500682830811,0.357623904943466,5.28803396224976,-0.140399903059006,0.0,-0.210179626941681,123.687545776367,0.0,-48.5586090087891,1.84979999065399,0.0197823010385036,31.179,310.962677001953,0.326880007982254,0.0,3.42176008224487,0.0,0.642376065254211,6.0,2.47399997711182,222.171737670898,45.0,0.00145821506157517,3.04182171821594,,1.0,3.4548716545105,-0.000488055811729282,98.4841842651367,0.157267838716507,42.7784843444824,1.5,-0.000225165713345632,4.38675117492676,-1.5397899915115e-05,84.076997756958,1.995 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.352313429117203,1.0,10.7159271240234,290.029998779297,15.9959192276001,0.362398087978363,8.13478946685791,-0.3874671459198,1.0,-0.360429912805557,149.322784423828,0.0,-159.652252197266,0.321799993515015,0.0736264511942863,43.5046,494.740112304688,0.229655668139458,2.0,0.103555239737034,1.19055080413818,0.637601912021637,10.0,0.61599999666214,262.717987060547,103.0,0.187865033745766,5.77497339248657,,2.0,5.66765308380127,-0.0881277248263359,113.39518737793,0.337012231349945,61.5270767211914,3.26530612244898,0.00757989939302206,6.15104198455811,-0.037441223859787,142.09299659729,2.0001 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.42013156414032,0.0,0.0,29.0300006866455,34.9710578918457,0.621466159820557,2.7320556640625,-0.283499717712402,0.0,-0.177462980151176,207.026763916016,0.0,-94.4412307739258,1.95550000667572,0.257633030414581,26.214,242.588073730469,0.258656531572342,0.0,3.8239803314209,0.0,0.378533840179443,0.0,2.15799999237061,126.099601745605,19.0,0.152642473578453,1.0,0.0,0.0,1.32152390480042,-0.0496864542365074,-80.9271621704102,0.371445685625076,68.9660720825195,4.0,-0.0685682073235512,4.68613719940186,0.0419334247708321,130.380996704102,2.0289 -InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.42192730307579,0.0,6.33237028121948,439.010009765625,14.0030784606934,0.230751529335976,8.28506755828857,-0.162551268935204,0.0,-0.312300801277161,86.4395446777344,0.0,-60.8917236328125,1.15170001983643,0.127608865499496,44.7464,493.571624755859,0.177137270569801,1.0,1.32641291618347,0.0,0.769248485565186,6.0,1.33899998664856,288.160552978516,107.0,0.0671046748757362,4.19535875320435,,1.0,5.76022529602051,-0.0422465465962887,201.721008300781,0.443287938833237,32.3802642822266,3.11111111111111,0.00629425328224897,6.30096483230591,0.00306864851154387,122.105997085571,0.7699 -InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.339079737663269,0.0,7.66418409347534,914.010009765625,15.9949169158936,0.123770423233509,13.2687520980835,-0.0971483364701271,0.0,-0.38064780831337,63.6100273132324,0.0,-49.9279899597168,-1.75629997253418,0.0467494390904903,49.869,447.205413818359,0.236038476228714,1.0,3.08458971977234,0.0,0.876229584217072,0.0,3.85800004005432,450.325592041016,150.0,0.167645782232285,0.0,0.0,0.0,9.51650905609131,-0.0912995710968971,386.715545654297,0.484924793243408,32.6914596557617,10.0,-0.00174603227060288,8.06510257720947,0.0073190163820982,136.108996391296,3.3834 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.385958522558212,0.0,1.33209192752838,80.0100021362305,15.9979419708252,0.316431969404221,5.43954563140869,-0.178594499826431,0.0,-0.406782597303391,108.057182312012,0.0,-60.9875755310059,0.783699989318848,0.0554964393377304,20.5358,114.092819213867,0.107104398310184,1.0,0.614185690879822,0.0,0.683568000793457,2.0,0.368000000715256,233.429107666016,24.0,0.127094745635986,0.0,0.0,0.0,4.5550708770752,-0.0700253546237946,125.371925354004,0.678773164749146,36.9000473022461,4.0,-0.0161777287721634,3.15432047843933,0.0411044731736183,64.0429983139038,0.00200000000000006 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.298373013734818,0.0,18.9928302764893,519.030029296875,15.995922088623,0.397738754749298,11.5985240936279,-0.488426804542542,1.0,-0.325481712818146,188.23176574707,0.0,-231.150314331055,1.73619997501373,0.0327593237161636,60.5638,846.215026855469,0.272015929222107,2.0,3.01439046859741,3.14734530448914,0.602261245250702,14.0,2.29200005531311,285.023010253906,194.0,0.27905410528183,11.1401453018188,0.0,1.0,8.0635814666748,-0.258491635322571,96.791259765625,0.264996498823166,89.0815811157227,2.76543209876543,0.199997544288635,8.3441276550293,-0.0879223123192787,190.136995315552,2.7624 -InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.382818311452866,0.0,8.33209228515625,957.010009765625,16.0059261322021,0.19860728085041,17.9989852905273,-0.146805450320244,1.0,-0.385163754224777,105.751052856445,0.0,-78.1684875488281,-2.18379998207092,0.035547811537981,53.291,529.013122558594,0.0475598126649857,1.0,4.76898241043091,0.0,0.801392734050751,1.0,4.4210000038147,426.712097167969,169.0,0.121041655540466,2.12520051002502,0.0,0.0,16.5031318664551,-0.0234891343861818,320.961029052734,0.405153214931488,56.3085403442383,11.1111111111111,-0.0351925380527973,8.56510257720947,-0.00172985868994147,148.119996070862,3.7161 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.408221423625946,0.0,2.95173740386963,102.01000213623,34.9688529968262,0.518085300922394,4.33078670501709,-0.200445026159286,0.0,-0.199085682630539,158.277862548828,0.0,-61.2370338439941,1.77209997177124,9.23690401943844e-10,31.452,338.915740966797,0.469940483570099,0.0,3.14033842086792,0.0,0.481914669275284,6.0,1.60399997234344,147.2275390625,45.0,0.0253398139029741,3.04182171821594,,1.0,2.29557466506958,-0.00822960771620274,-11.0503234863281,0.337058454751968,48.354736328125,1.5,-0.0041178073734045,4.5206446647644,-0.000310150673612952,107.518997192383,2.34 -InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.273865222930908,0.0,0.0,80.0100021362305,15.9979419708252,0.447441786527634,3.82783269882202,-0.268335253000259,0.0,-0.40361675620079,173.138381958008,0.0,-103.832786560059,0.305500000715256,0.123424910008907,20.5138,122.242790222168,0.247203931212425,1.0,0.0933302491903305,0.0,0.552558183670044,2.0,0.294999986886978,213.813354492188,19.0,0.095205806195736,1.0,0.0,0.0,2.40912747383118,-0.0434895046055317,40.674976348877,0.633866548538208,66.9962005615234,4.0,-0.0059764520265162,3.10191416740417,0.00186305318493396,64.0429983139038,0.0003999999999999 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.380789458751678,0.0,4.28382921218872,113.019996643066,34.9688529968262,0.453474909067154,4.85946321487427,-0.28131777048111,0.0,-0.36041647195816,160.080169677734,0.0,-99.307357788086,1.20899999141693,3.57433127540219e-09,33.1168,378.673126220703,0.394506275653839,0.0,1.46168100833893,0.333333343267441,0.546525061130524,7.0,1.31200003623962,192.927597045898,58.0,0.0807017013430595,5.65685415267944,,2.0,2.94237446784973,-0.0240483935922384,32.8474273681641,0.580948829650879,56.5095405578613,1.8,-0.00453288946300745,4.89050817489624,-0.00238370569422841,123.517996788025,2.0456 -InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.153926014900208,0.0,31.0723724365234,443.040008544922,78.9185180664062,0.388749420642853,10.2447814941406,-0.466577857732773,1.0,-0.349703848361969,171.160522460938,0.0,-205.427215576172,0.633800029754639,0.0378278493881226,57.6705,799.453247070312,0.305937737226486,1.0,0.401702433824539,3.30192732810974,0.611250579357147,10.0,1.66600000858307,269.124450683594,150.0,0.473629713058472,8.44337368011475,,3.0,6.72297811508179,-0.19696044921875,97.9639053344727,0.290784299373627,75.3594055175781,2.99432892249527,-0.0542182065546513,9.62786388397217,-0.0359604172408581,248.010994911194,2.2814 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.117653027176857,0.0,19.2301235198975,133.070007324219,34.9693794250488,0.635899841785431,6.85172080993652,-0.585555136203766,0.0,-0.297225445508957,258.29150390625,0.0,-237.842330932617,1.29390001296997,0.0194486398249865,45.7508,470.634307861328,0.367883294820786,0.0,1.6741771697998,1.65096366405487,0.364100128412247,13.0,1.12300002574921,147.891159057617,123.0,0.184647783637047,5.85380077362061,,3.0,4.19783067703247,0.0116413980722427,-110.400337219238,0.38882240653038,104.913528442383,2.72108843537415,-0.0213262028992176,5.72950744628906,-0.0469178855419159,180.074995994568,2.255 -InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.273210257291794,0.0,22.1764240264893,106.040000915527,34.9710578918457,0.644466936588287,5.71465063095093,-0.485934942960739,0.0,-0.300656735897064,240.23323059082,0.0,-181.138427734375,1.3128000497818,0.00143366004340351,45.8844,703.504028320312,0.384475558996201,1.0,1.72344386577606,3.96540641784668,0.355533063411713,7.0,2.0550000667572,132.52946472168,76.0,0.107515439391136,4.29827976226807,0.0,4.0,3.50931406021118,-0.0102050108835101,-107.703773498535,0.398700773715973,89.5499877929688,1.55017301038062,-0.0552142076194286,7.1337308883667,-0.00278427987359464,192.431995391846,3.229 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.315784066915512,1.0,6.99627590179443,289.019989013672,15.9949169158936,0.208409994840622,6.43967342376709,-0.147193759679794,2.0,-0.382153868675232,72.0281372070312,2.0,-50.8713226318359,-2.74580001831055,0.0386402271687984,35.4175,449.521942138672,0.37767693400383,1.0,7.53941774368286,1.0,0.791589975357056,6.0,0.787999987602234,273.579742431641,58.0,0.264785915613174,2.94168281555176,0.0,0.0,3.75872683525085,-0.10978601872921,201.551605224609,0.497509658336639,24.8934917449951,1.46938775510204,-0.0798972621560097,5.97716236114502,0.099812276661396,114.082997322083,1.2277 -InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.269317507743835,0.0,38.1596183776855,919.070007324219,31.9751663208008,0.196374982595444,17.1177444458008,-0.269105464220047,0.0,-0.361343890428543,124.439727783203,0.0,-170.527877807617,1.59669995307922,0.0416062884032726,77.3005,1098.20812988281,0.245695620775223,3.0,2.54945087432861,0.333333343267441,0.803624987602234,13.0,1.81099998950958,509.244506835938,274.0,0.48147913813591,5.46568870544434,,2.0,12.1997833251953,-0.354701012372971,384.804779052734,0.225085705518723,78.8554916381836,5.26748971193416,0.282626092433929,12.7901029586792,-0.184891670942307,291.224998474121,4.6166 -InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.401046603918076,0.0,4.4985556602478,369.040008544922,14.0060844421387,0.258486777544022,5.77988529205322,-0.278582066297531,1.0,-0.27795398235321,86.8889617919922,0.0,-93.6438827514648,-0.888100028038025,0.130318060517311,31.7114,452.586364746094,0.320907711982727,4.0,0.78872162103653,1.65096366405487,0.741513192653656,5.0,1.12999999523163,249.255722045898,67.0,0.134244427084923,0.0,0.0,0.0,3.17185187339783,-0.0848964154720306,162.366775512695,0.257808536291122,29.2072620391846,1.70414201183432,-0.00606157071888447,5.654700756073,0.0382755063474178,116.082998275757,-0.0989999999999998 -InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.316949635744095,1.0,7.81886053085327,233.029998779297,78.9183349609375,0.34890553355217,4.84970235824585,-0.256018757820129,1.0,-0.306123614311218,117.297645568848,0.0,-86.0702819824219,0.120200000703335,0.0979383513331413,34.3474,484.582885742188,0.372006356716156,2.0,0.0144480401650071,0.333333343267441,0.651094436645508,3.0,1.33299994468689,218.889755249023,58.0,0.114943027496338,4.24264049530029,0.0,0.0,2.57061052322388,-0.0504700802266598,101.592102050781,0.399423480033875,39.4339904785156,1.8,-0.00440049171447754,6.16263151168823,0.0117171900346875,167.972997665405,1.2567 -InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.599967300891876,0.0,6.33209180831909,751.010009765625,15.9979429244995,0.0919760093092918,14.6922426223755,-0.0745795890688896,0.0,-0.421720802783966,41.9586791992188,0.0,-34.0225791931152,-2.41339993476868,0.031895887106657,45.0788,416.454711914062,0.0531210489571095,1.0,5.82449960708618,0.0,0.90802401304245,0.0,3.69600009918213,414.232879638672,122.0,0.0834003686904907,0.0,0.0,0.0,13.4431533813477,-0.0336307436227798,372.274200439453,0.488007932901382,19.1411933898926,9.14285714285714,-0.00744553282856941,7.1040678024292,-0.000603174732532352,124.097996711731,2.7293 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.515959322452545,0.0,6.719651222229,457.019989013672,15.9949169158936,0.197356149554253,6.1540470123291,-0.137046605348587,1.0,-0.344978123903275,67.2713165283203,0.0,-46.714054107666,0.270300000905991,0.179741442203522,39.6567,389.071472167969,0.310919642448425,2.0,0.0730620920658112,1.0,0.802643835544586,1.0,0.160999998450279,273.591217041016,63.0,0.217788726091385,1.41421353816986,1.0,0.0,3.13449573516846,-0.0859978199005127,206.319915771484,0.444196999073029,22.9302711486816,4.5,-0.0219308920204639,6.6399188041687,-0.0502094328403473,114.082997322083,-0.644 -InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.424853801727295,0.0,10.1661853790283,914.010009765625,14.0030794143677,0.0547575280070305,7.59481382369995,-0.0353050976991653,0.0,-0.300464510917664,20.7785911560059,0.0,-13.397066116333,-0.771799981594086,0.145975723862648,51.0517,638.489807128906,0.302050173282623,1.0,0.595675230026245,0.0,0.94524246454239,0.0,2.73699998855591,358.686889648438,101.0,0.0899687558412552,4.02643537521362,1.0,0.0,4.19214057922363,-0.0506680272519588,337.908294677734,0.465961277484894,7.88475847244263,2.5,-0.00511300191283226,7.97431135177612,0.00875420309603214,134.116996765137,1.2438 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.235267400741577,0.0,4.33209180831909,252.009994506836,15.9949169158936,0.362267196178436,6.04981565475464,-0.206489279866219,0.0,-0.34482878446579,144.433227539062,0.0,-82.3257369995117,0.874100029468536,0.0307674221694469,35.641,446.05419921875,0.294992685317993,0.0,0.764050781726837,1.0,0.637732803821564,7.0,1.067999958992,254.259307861328,70.0,0.145050957798958,6.6689920425415,,2.0,4.07902717590332,-0.0684775412082672,109.826072692871,0.604933142662048,57.5844535827637,0.996539792387543,-0.00928083527833223,5.13186311721802,0.00477154599502683,112.086997032166,1.6215 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.355150699615479,1.0,3.33209204673767,214.020004272461,16.0060234069824,0.166031509637833,6.50705289840698,-0.112388238310814,1.0,-0.339878916740417,54.9164047241211,0.0,-37.173412322998,-0.306300014257431,0.0829310864210129,26.924,192.582672119141,0.163051351904869,2.0,0.0938196927309036,0.0,0.83396852016449,3.0,1.02199995517731,275.842529296875,47.0,0.270854920148849,0.81649661064148,0.0,0.0,4.90643215179443,-0.165354937314987,220.926132202148,0.46658119559288,18.1640930175781,6.0,0.0505950078368187,4.73071002960205,-0.0157460998743773,92.0529975891113,0.9595 -InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.471002250909805,0.0,7.33957052230835,385.019989013672,31.973072052002,0.229398727416992,9.61358547210693,-0.0937434583902359,0.0,-0.165716707706451,85.7500305175781,0.0,-35.0416297912598,0.731000006198883,0.0687346756458282,45.498,577.820068359375,0.142191827297211,0.0,0.534361004829407,0.0,0.770601272583008,0.0,2.99799990653992,288.053405761719,74.0,0.0232434086501598,0.0,0.0,0.0,7.58582544326782,-0.0027900175191462,202.303375244141,0.229195594787598,32.0536575317383,7.2,-0.013208587653935,6.94842290878296,0.00250104675069451,136.200000762939,3.1878 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.470704406499863,0.0,36.3255653381348,79.0400009155273,34.9710578918457,0.710791945457458,5.35393524169922,-0.541111290454865,0.0,-0.356718212366104,262.797515869141,0.0,-200.062347412109,1.94640004634857,4.75840367109015e-10,43.1368,646.325500488281,0.427782446146011,0.0,3.78847289085388,3.53277564048767,0.289208054542542,7.0,2.46600008010864,106.927444458008,76.0,0.150273352861404,5.11154460906982,,4.0,3.0636157989502,-0.0175785459578037,-155.870086669922,0.46854367852211,97.1628112792969,1.75,-0.0557856149971485,7.00359439849854,-0.0263081453740597,194.423995018005,3.3524 -InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.451605260372162,0.0,9.0,810.010009765625,14.0030784606934,0.0763863176107407,7.82999658584595,-0.0481281988322735,0.0,-0.302894741296768,29.2293128967285,0.0,-18.4163112640381,-0.66210001707077,0.14048133790493,48.5707,483.272918701172,0.321785748004913,1.0,0.438376396894455,0.0,0.923613667488098,0.0,2.40599989891052,353.421844482422,81.0,0.0909432992339134,0.0,1.0,0.0,4.21044683456421,-0.0555074475705624,324.192535400391,0.480688333511353,11.1846303939819,5.53086419753086,0.00213920301757753,7.68985414505005,0.00629388960078359,122.105997085571,1.1013 -InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.395396590232849,1.0,23.7882423400879,659.059997558594,15.9959230422974,0.251092731952667,8.08834743499756,-0.377965718507767,2.0,-0.286823213100433,97.8184127807617,0.0,-147.244430541992,-0.870899975299835,0.112325690686703,51.196,858.004821777344,0.384809046983719,6.0,0.758466839790344,3.53277564048767,0.748907268047333,6.0,-1.36300003528595,291.75244140625,137.0,0.551406621932983,1.51967132091522,3.0,0.0,4.06734895706177,-0.443573385477066,193.934036254883,0.190361648797989,38.1072044372559,1.45454545454545,0.351125091314316,8.51994514465332,-0.271142333745956,184.113996505737,-1.0293 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,0.0,0.0,226.020004272461,34.9688529968262,,,,0.0,-0.386426478624344,,0.0,,,,23.9564,198.248840332031,,0.0,,0.0,,0.0,0.38400000333786,,-589934592.0,0.116607010364532,0.0,0.0,0.0,,-0.0932856053113937,,,,0.0,0.0349821038544178,5.707106590271,0.0,62.0509986877441,0.3224 -InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.383809357881546,0.0,7.33237028121948,439.010009765625,14.0030784606934,0.232902646064758,8.08767604827881,-0.154263064265251,0.0,-0.304209798574448,85.6247634887695,0.0,-56.7135620117188,1.4371999502182,0.0900159105658531,45.0907,513.306396484375,0.192705661058426,1.0,2.06554388999939,0.0,0.767097353935242,6.0,1.15499997138977,282.017120361328,92.0,0.0972814038395882,3.96540641784668,,1.0,5.80111598968506,-0.0751176849007607,196.392349243164,0.459243059158325,31.479248046875,3.11111111111111,0.0271169319748878,6.54107189178467,0.000362943188520148,122.105997085571,0.3311 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.573413848876953,0.0,2.0,385.019989013672,15.9974184036255,0.183178424835205,5.63295269012451,-0.13826359808445,0.0,-0.380480885505676,61.0534400939941,0.0,-46.083309173584,-0.0993999987840652,0.110434725880623,30.714,357.204193115234,0.3774034678936,2.0,0.00988036021590233,1.88988161087036,0.816821575164795,0.0,0.940999984741211,272.246948242188,51.0,0.220897287130356,0.0,0.0,0.0,2.88498306274414,-0.134950071573257,211.193511962891,0.474806219339371,20.3491363525391,1.25,0.0118523733690381,5.64029932022095,0.00971398036926985,102.071997642517,1.5998 -InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.249878987669945,4.0,10.3323707580566,547.02001953125,14.0040864944458,0.272815823554993,11.3522825241089,-0.225378781557083,0.0,-0.264992654323578,124.524322509766,0.0,-102.872116088867,-0.829200029373169,0.0279872585088015,55.882,759.986145019531,0.170422539114952,2.0,0.687572658061981,0.333333343267441,0.727184176445007,6.0,0.151999995112419,331.916656494141,212.0,0.160034164786339,8.9230842590332,0.0,2.0,9.09987831115723,-0.0904961451888084,207.392333984375,0.319557011127472,56.838005065918,3.59183673469388,-0.00247432687319815,7.92744302749634,0.0302389040589333,172.14599609375,2.2618 -InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.406670600175858,3.0,5.33209180831909,252.020004272461,15.9959182739258,0.326262056827545,9.09317207336426,-0.280193448066711,2.0,-0.307951807975769,140.945220947266,1.0,-121.043586730957,1.78190004825592,0.0789168775081635,35.97,333.966094970703,0.115747757256031,2.0,3.17516756057739,1.0,0.673737943172455,5.0,1.3289999961853,291.054809570312,74.0,0.273704469203949,1.3731781244278,0.0,0.0,7.32305288314819,-0.19878126680851,150.109588623047,0.358534932136536,60.8883399963379,4.5,0.113978303968906,5.51516723632812,-0.0573704764246941,116.074996948242,1.2917 -InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.37952521443367,1.0,41.9925537109375,1654.02001953125,15.995924949646,0.305047154426575,16.0377979278564,-0.418429404497147,2.0,-0.33116340637207,173.516220092773,5.0,-238.010055541992,0.901400029659271,0.0819923281669617,87.3455,1862.19128417969,0.143897816538811,2.0,0.812521934509277,4.77054214477539,0.694952845573425,17.0,7.94600009918213,395.301513671875,354.0,0.195466756820679,16.7050762176514,0.0,3.0,12.415018081665,-0.114227257668972,221.785278320312,0.239072218537331,98.699104309082,2.60631001371742,0.0304748676717281,14.2777471542358,-0.0204918440431356,272.217992782593,3.5702 -InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.42475625872612,0.0,1.16618525981903,319.019989013672,14.0040788650513,0.107849985361099,4.4275803565979,-0.0678548738360405,0.0,-0.31366166472435,30.6603736877441,0.0,-19.2902736663818,-0.258500009775162,0.190655276179314,27.5185,310.783996582031,0.37080591917038,2.0,0.0668222531676292,0.0,0.892150044441223,0.0,-0.532999992370605,253.626861572266,45.0,0.165817841887474,0.0,1.0,0.0,1.94166576862335,-0.0994803160429,222.966491699219,0.498373985290527,8.71635246276855,1.5,-0.0603664331138134,4.7756404876709,0.0962349399924278,88.068998336792,0.2165 -InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.198908373713493,1.0,0.0,69.0100021362305,15.9979419708252,0.306432843208313,3.40002512931824,-0.17117714881897,0.0,-0.41696897149086,74.3726425170898,1.0,-41.5454711914062,0.258799999952316,0.047163650393486,17.2828,90.9452667236328,0.195044204592705,1.0,0.0669774413108826,0.0,0.693567156791687,2.0,0.11599999666214,168.331893920898,14.0,0.0901474505662918,0.0,0.0,0.0,2.57651233673096,-0.0430506281554699,93.9592590332031,0.701161861419678,18.0505771636963,4.0,-0.00249569374136627,2.43877744674683,0.000472597486805171,52.0319986343384,0.1647 -InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.412200778722763,1.0,3.33237051963806,88.0199966430664,14.014349937439,0.39842477440834,4.86104249954224,-0.249053776264191,0.0,-0.310624957084656,127.188850402832,0.0,-79.505256652832,-0.31810000538826,2.63335908634588e-09,28.952,299.38720703125,0.333868026733398,2.0,0.101187609136105,0.0,0.601575195789337,8.0,-0.400000005960464,192.040420532227,60.0,0.1856579631567,3.04182171821594,0.0,1.0,3.23809599876404,-0.0695958957076073,64.8515701293945,0.407264024019241,40.6024055480957,1.8,-0.0700141191482544,4.20382833480835,0.0748677253723145,100.079998016357,0.95328 -InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.332016736268997,1.0,3.66418385505676,140.009994506836,15.9949159622192,0.360898941755295,5.2150731086731,-0.211385250091553,0.0,-0.29739835858345,112.459060668945,1.0,-65.8693771362305,1.01540005207062,1.25716148602351e-09,31.8295,330.808288574219,0.361418008804321,1.0,1.03103721141815,0.0,0.639101088047028,8.0,1.06299996376038,199.149124145508,60.0,0.137378633022308,3.96540641784668,,1.0,3.33025169372559,-0.0562431924045086,86.6900634765625,0.507710754871368,35.0431632995605,1.8,-0.0104927495121956,4.37234973907471,-0.00188819470349699,100.0759973526,1.4991 -InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.47087574005127,1.0,34.456485748291,779.049987792969,78.9183349609375,0.305883228778839,8.84538745880127,-0.442659020423889,1.0,-0.364678919315338,127.050735473633,0.0,-183.861511230469,-0.300300002098083,0.142556339502335,57.6008,965.32421875,0.196756556630135,4.0,0.0901800915598869,4.94145393371582,0.694116771221161,3.0,1.00399994850159,288.306243896484,142.0,0.38096958398819,1.76976454257965,1.0,0.0,5.84403324127197,-0.254723221063614,161.255508422852,0.251945078372955,52.771411895752,2.34319526627219,0.146929457783699,10.2831439971924,-0.106204174458981,248.014995574951,1.9908 -InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.467560648918152,0.0,4.66418409347534,282.010009765625,16.0059242248535,0.24253086745739,5.10172748565674,-0.114008463919163,1.0,-0.385114282369614,77.176887512207,0.0,-36.2791709899902,0.353799998760223,0.154697179794312,30.136,255.653747558594,0.257471412420273,1.0,0.125174432992935,0.5,0.757469117641449,1.0,1.51499998569489,241.037811279297,38.0,0.121032923460007,2.0,0.0,0.0,2.99895572662354,-0.0235174670815468,163.860931396484,0.637060701847076,24.5588207244873,6.0,-0.035226259380579,5.19270515441895,-0.00155618379358202,88.0649976730347,1.6215 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.199322044849396,2.0,5.16618537902832,289.019989013672,14.014349937439,0.234813764691353,6.99507427215576,-0.152556151151657,0.0,-0.310460329055786,78.437744140625,0.0,-50.9602165222168,-0.519200026988983,0.0269439555704594,38.564,420.442443847656,0.28672006726265,2.0,0.269568651914597,0.0,0.765186250209808,7.0,0.493000000715256,255.604629516602,69.0,0.153064250946045,2.14913988113403,1.0,1.0,4.80097103118896,-0.118061363697052,177.166885375977,0.40827602148056,26.201530456543,2.0,0.080870471894741,5.70382833480835,-0.0583683587610722,112.090997695923,1.1476 -InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.448485136032104,0.0,22.1659412384033,489.029998779297,34.9688529968262,0.45848423242569,10.8937797546387,-0.506908357143402,1.0,-0.30195426940918,239.904281616211,0.0,-265.242462158203,1.32379996776581,0.118276685476303,65.7389,1021.55822753906,0.167633011937141,2.0,1.75244641304016,4.32963848114014,0.54151576757431,15.0,1.72500002384186,283.350982666016,232.0,0.166648954153061,14.7861557006836,0.0,4.0,7.77914237976074,-0.048370897769928,43.4466972351074,0.273009747266769,125.531173706055,3.02972651605232,-0.0148881059139967,9.23829460144043,-0.029113482683897,221.601994514465,3.1532 -InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.134644076228142,0.0,5.66418409347534,217.009994506836,15.9949169158936,0.375072449445724,6.48552131652832,-0.218590676784515,1.0,-0.29402694106102,122.105354309082,0.0,-71.1624984741211,0.95389997959137,0.0250962767750025,36.4465,408.408355712891,0.267047166824341,1.0,0.90992522239685,1.0,0.624927580356598,8.0,1.24399995803833,203.446044921875,69.0,0.123175352811813,4.74510288238525,,1.0,4.59081888198853,-0.0308603160083294,81.3406829833984,0.50446617603302,39.7515678405762,2.0,-0.0294300224632025,5.29499959945679,-0.00125173502601683,112.086997032166,1.8892 -InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.360378235578537,0.0,8.33957004547119,604.010009765625,31.9720706939697,0.175321787595749,9.8158016204834,-0.0884186699986458,0.0,-0.170406445860863,72.8591613769531,0.0,-36.7444953918457,-0.435600012540817,0.0590783320367336,47.141,510.113861083984,0.231550693511963,0.0,0.189747363328934,0.0,0.824678242206573,0.0,3.88100004196167,342.714782714844,96.0,0.0265686046332121,0.0,0.0,0.0,6.9630446434021,-0.0147832706570625,269.855621337891,0.320008009672165,30.2783679962158,8.0,0.000150809966726229,7.46738576889038,0.00109141739085317,128.154998779297,3.3198 -InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.479817301034927,0.0,3.99627590179443,790.010009765625,15.9949169158936,0.113964378833771,6.04814863204956,-0.0845229849219322,0.0,-0.391914576292038,39.175464630127,0.0,-29.0549297332764,0.94319999217987,0.302601933479309,45.2358,778.283996582031,0.330194473266602,1.0,0.889626264572144,0.5,0.886035621166229,0.0,2.73399996757507,304.576354980469,73.0,0.0751043036580086,3.96540641784668,0.0,0.0,2.22090196609497,-0.0243192762136459,265.400909423828,0.528392553329468,13.4666376113892,0.665972944849116,-0.0110853081569076,7.7232346534729,-0.00206686905585229,136.108996391296,2.1935 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.359328746795654,1.0,3.33209204673767,282.010009765625,16.0059242248535,0.23251211643219,5.77517318725586,-0.121720656752586,0.0,-0.388801485300064,76.6947860717773,1.0,-40.1499061584473,0.121299996972084,0.105350956320763,30.136,251.056671142578,0.203001454472542,1.0,0.0147136896848679,0.0,0.76748788356781,1.0,2.01799988746643,253.158081054688,45.0,0.130912274122238,2.38110160827637,0.0,0.0,3.994384765625,-0.045258566737175,176.463287353516,0.577921748161316,25.2979946136475,3.84,-0.0154181504622102,4.97716236114502,-0.00464252661913633,88.0649976730347,1.6215 -InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.39044201374054,0.0,5.66418409347534,604.010009765625,15.9949169158936,0.129370093345642,12.3022937774658,-0.0877804905176163,0.0,-0.380642294883728,59.045783996582,0.0,-40.0638809204102,-1.18029999732971,0.0467189624905586,40.635,334.455200195312,0.100809939205647,1.0,1.39310812950134,0.0,0.870629906654358,0.0,2.72000002861023,397.364074707031,96.0,0.167645782232285,0.0,0.0,0.0,10.4873504638672,-0.0912995636463165,338.318298339844,0.560956358909607,26.9490776062012,8.0,-0.00174596952274442,6.65088891983032,0.00731924269348383,112.086997032166,2.6032 -InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.100005097687244,1.0,13.6565818786621,290.029998779297,15.9982604980469,0.321960806846619,7.56129026412964,-0.376653611660004,1.0,-0.367292374372482,118.670204162598,0.0,-138.829193115234,0.627600014209747,0.0106443203985691,42.4515,519.834899902344,0.461067736148834,2.0,0.393881767988205,2.38110160827637,0.678039193153381,10.0,1.2059999704361,249.915664672852,89.0,0.252073884010315,5.55315780639648,,2.0,3.99453830718994,-0.132884666323662,131.245452880859,0.297381103038788,43.7401580810547,2.21453287197232,0.0142612354829907,6.16486310958862,-0.0860000774264336,142.09299659729,1.5786 -InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.470076471567154,0.0,14.9965543746948,744.02001953125,15.9949178695679,0.261552572250366,9.81886386871338,-0.264667391777039,0.0,-0.394430637359619,118.902755737305,0.0,-120.318771362305,1.33179998397827,0.109769225120544,56.1518,735.133911132812,0.294424802064896,2.0,1.77369129657745,0.5,0.738447427749634,7.0,1.66700005531311,335.700897216797,140.0,0.172242477536201,6.63657808303833,,2.0,5.85013771057129,-0.0761149302124977,216.798156738281,0.389753848314285,54.0536270141602,3.32409972299169,-0.0692334845662117,8.3251485824585,0.0893884524703026,162.126996040344,1.8136 -InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.418761253356934,0.0,0.0,29.0300006866455,34.9710578918457,0.632274746894836,2.74476671218872,-0.221794530749321,0.0,-0.146236628293991,249.433792114258,0.0,-87.4984359741211,2.02929997444153,0.256263971328735,25.964,270.68994140625,0.256287395954132,0.0,4.11805868148804,0.0,0.367725282907486,0.0,2.46900010108948,145.068435668945,12.0,0.121291056275368,0.0,0.0,0.0,1.33793270587921,-0.0756512582302094,-104.365341186523,0.332887500524521,98.4021835327148,0.0,0.0150057300925255,4.90168046951294,0.0,130.380996704102,2.3765 -InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.29398912191391,0.0,11.9962759017944,443.019989013672,15.9959211349487,0.386990994215012,11.1938323974609,-0.398537456989288,0.0,-0.360447317361832,173.027938842773,0.0,-178.190490722656,1.19599997997284,0.0930336490273476,54.6228,716.460205078125,0.108175709843636,0.0,1.43041598796844,0.965489387512207,0.613008975982666,14.0,1.87100005149841,274.083068847656,206.0,0.172237411141396,10.1704950332642,0.0,3.0,8.9415283203125,-0.0663317292928696,101.055137634277,0.349955379962921,77.3627014160156,3.27272727272727,-0.0176437012851238,7.55161428451538,-0.00477019511163235,176.129995346069,3.1845 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.338085889816284,0.0,1.33209192752838,247.009994506836,15.9949159622192,0.16827404499054,4.19674396514893,-0.0747674182057381,1.0,-0.299189269542694,56.1324653625488,0.0,-24.9407405853271,-1.05820000171661,0.145873531699181,28.092,282.326141357422,0.420765519142151,1.0,1.11978721618652,0.0,0.83172595500946,2.0,0.9200000166893,277.445220947266,45.0,0.119860500097275,3.04182171821594,0.0,0.0,1.81870496273041,-0.0240863692015409,221.312744140625,0.673323392868042,18.724536895752,1.5,-0.0319590643048286,4.44378232955933,-0.00359773938544095,88.0649976730347,1.5196 -InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.599932372570038,0.0,8.65267562866211,319.010009765625,78.9185180664062,0.270818561315536,7.3531494140625,-0.110388994216919,0.0,-0.196193292737007,117.226570129395,0.0,-47.7829971313477,-0.200299993157387,0.0639188066124916,37.936,341.545989990234,0.107623264193535,0.0,0.0401200912892818,0.0,0.729181408882141,0.0,3.80100011825562,315.633575439453,54.0,0.0292395427823067,0.0,0.0,0.0,6.09177494049072,-0.011964843608439,198.407028198242,0.351452738046646,50.7427101135254,6.0,-0.0024591232649982,6.49949502944946,-0.000189749858691357,151.969997406006,2.9616 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.466314733028412,0.0,4.33209180831909,385.010009765625,16.0059242248535,0.230857074260712,6.58166885375977,-0.120365716516972,1.0,-0.385158747434616,84.9161376953125,0.0,-44.2741088867188,0.609399974346161,0.104123398661613,34.753,313.605926513672,0.196704924106598,1.0,0.37136834859848,0.333333343267441,0.769142925739288,1.0,2.08400011062622,282.913757324219,56.0,0.121041633188725,2.82842707633972,0.0,0.0,4.6017165184021,-0.0234892535954714,197.997634887695,0.574389457702637,31.2346954345703,7.2,-0.0351933613419533,5.8998122215271,-0.00173097860533744,100.0759973526,2.0116 -InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.41000708937645,0.0,8.49827766418457,731.02001953125,16.0059261322021,0.22082644701004,8.60768795013428,-0.167298316955566,1.0,-0.385157734155655,91.7866744995117,0.0,-69.5376739501953,0.223100006580353,0.120801478624344,48.9607,496.725036621094,0.267636656761169,2.0,0.0497736111283302,0.0,0.77917355298996,1.0,1.07200002670288,323.864074707031,111.0,0.212510138750076,1.83548891544342,1.0,0.0,5.2641339302063,-0.0764127895236015,232.077392578125,0.400769293308258,38.1511993408203,6.4,-0.0299161802977324,7.89099597930908,-0.00386526179499924,138.104996681213,0.2803 -InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.448701828718185,0.0,11.1661853790283,1234.01000976562,14.0030813217163,0.189305678009987,22.2458839416504,-0.182425066828728,0.0,-0.302492558956146,110.341178894043,0.0,-106.33065032959,-1.60319995880127,0.0402465611696243,67.9344,820.332092285156,0.0464406721293926,1.0,2.57025027275085,0.333333343267441,0.810694336891174,7.0,4.80499982833862,472.531860351562,273.0,0.0165861845016479,7.18781900405884,,2.0,20.3174495697021,-0.00550848431885242,362.190673828125,0.313850402832031,64.3148956298828,6.22222222222222,-0.00387956574559212,9.83649921417236,-0.00030823505949229,182.160995483398,4.1718 -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,,2.0,134.684097290039,9574.1298828125,31.9728317260742,,,,4.0,-0.373908698558807,,2.0,,-2.2260000705719,,88.9521,5343.99609375,,12.0,4.95507621765137,0.0,,9.0,1.69799995422363,,-1143986304.0,1.19096875190735,0.0,4.0,4.0,,-0.702683985233307,,,,1.6077508650519,0.162173941731453,31.0321674346924,-0.262272655963898,312.242992401123,2.3096 -InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.402952522039413,1.0,22.2056732177734,494.040008544922,15.9992876052856,0.221642002463341,10.1383676528931,-0.300106793642044,0.0,-0.375307023525238,94.4943389892578,1.0,-127.946830749512,-0.480399996042252,0.0528576150536537,51.4855,663.767517089844,0.380401194095612,1.0,0.23078416287899,3.30192732810974,0.778357982635498,11.0,1.14999997615814,331.843353271484,152.0,0.600448369979858,7.30836629867554,,4.0,5.74583053588867,-0.300472497940063,237.349014282227,0.257154077291489,40.2864990234375,2.75,-0.0339058563113213,8.36504364013672,0.000696917471941561,184.105995178223,1.5249 -InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.50887668132782,0.0,7.33209180831909,674.010009765625,15.9979438781738,0.166682615876198,16.3718414306641,-0.146790459752083,0.0,-0.406791627407074,75.7363433837891,0.0,-66.6978530883789,-1.1845999956131,0.0290560722351074,48.2378,444.345703125,0.0640940740704536,1.0,1.40327715873718,0.0,0.833317399024963,2.0,3.67700004577637,378.638275146484,150.0,0.125168293714523,0.0,0.0,0.0,14.8468027114868,-0.0677591934800148,302.901916503906,0.435015439987183,34.4126739501953,10.0,-0.0168351531028748,7.3969612121582,0.0368786603212357,136.108996391296,2.3426 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.317009389400482,2.0,26.6492881774902,660.039978027344,15.9979267120361,0.346776157617569,11.7105026245117,-0.500882208347321,2.0,-0.313052445650101,179.607192993164,0.0,-259.423980712891,1.53540003299713,0.0585124157369137,58.355,771.171447753906,0.385263562202454,4.0,2.35745310783386,3.96540641784668,0.653223872184753,12.0,1.79200005531311,338.326904296875,210.0,0.545748293399811,9.16719913482666,0.0,2.0,6.51366281509399,-0.363224506378174,158.719711303711,0.216043516993523,93.0246963500977,4.0768,0.191436752676964,9.35660743713379,-0.029384208843112,208.127994537354,2.04 -InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.133333057165146,0.0,2.58178520202637,169.009994506836,19.0001335144043,0.374941647052765,5.38498401641846,-0.172977700829506,0.0,-0.239136949181557,112.961494445801,0.0,-52.1142921447754,1.75960004329681,0.0194079130887985,31.137,324.683258056641,0.333271473646164,0.0,3.09619212150574,1.0,0.625058352947235,6.0,1.32400000095367,188.316024780273,54.0,0.0626605227589607,4.29827976226807,,2.0,3.48581123352051,-0.022828945890069,75.3545379638672,0.446474432945251,34.0327606201172,1.48760330578512,-0.00256338645704091,4.68736553192139,-0.00605414807796478,103.074996948242,2.1341 -InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.276817113161087,0.0,10.5119323730469,124.029998779297,34.9701538085938,0.570440411567688,5.49704456329346,-0.372096329927444,0.0,-0.302415043115616,195.101150512695,0.0,-127.263816833496,0.944100022315979,0.00154575274791569,40.8744,547.055541992188,0.366939634084702,1.0,0.891324818134308,1.65096366405487,0.429559588432312,7.0,1.47800004482269,146.917297363281,67.0,0.0720637887716293,5.85380077362061,,3.0,3.47146391868591,-0.0133148869499564,-48.1838493347168,0.463573008775711,66.7281951904297,1.70414201183432,-0.0218607503920794,6.07718801498413,-0.00464119203388691,156.978996276855,2.5756 -InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.173875033855438,0.0,24.1406307220459,205.050003051758,34.9688529968262,0.607530772686005,8.05394172668457,-0.473230272531509,1.0,-0.298838943243027,234.743286132812,0.0,-182.851043701172,0.443800002336502,0.0242190882563591,50.2785,647.56201171875,0.256996393203735,1.0,0.196958437561989,2.94168281555176,0.392469257116318,11.0,2.28099989891052,151.645858764648,123.0,0.214866414666176,7.06555128097534,,3.0,5.78904867172241,-0.0242531280964613,-83.0974349975586,0.377435147762299,90.7022552490234,2.72108843537415,-0.050526425242424,7.53790283203125,-0.0147460093721747,193.544995307922,2.974 -InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.149154305458069,0.0,18.6222114562988,168.070007324219,16.0169982910156,0.589969456195831,7.13510608673096,-0.517222762107849,0.0,-0.320906460285187,234.433547973633,0.0,-205.52653503418,-0.843100011348724,0.000561494089197367,48.4984,508.920440673828,0.350011646747589,1.0,0.710817635059357,1.65096366405487,0.410030543804169,13.0,2.39800000190735,162.932022094727,123.0,0.13884799182415,5.85380077362061,0.0,3.0,4.63372945785522,0.0146657396107912,-71.5015258789062,0.342803776264191,93.1558227539062,2.72108843537415,-0.0127670802175999,6.33682155609131,-0.0305482391268015,178.082996368408,2.1316 -InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.431268811225891,0.0,0.0,34.0400009155273,19.0012512207031,0.585412621498108,2.76235890388489,-0.521935880184174,0.0,-0.386568427085876,158.661102294922,0.0,-141.45735168457,0.649399995803833,0.15738470852375,13.1408,63.1689567565918,0.213628843426704,1.0,0.42172035574913,0.0,0.41458734869957,0.0,0.925999999046326,112.36328125,24.0,0.392981857061386,0.0,0.0,0.0,1.73748636245728,-0.152863025665283,-46.2978210449219,0.433564394712448,43.0010299682617,5.33333333333333,-0.149634882807732,2.7882137298584,0.106006979942322,97.0149965286255,0.541 -InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.414493232965469,2.0,5.66418409347534,252.029998779297,15.9987020492554,0.280561029911041,8.2238655090332,-0.305925518274307,1.0,-0.415068060159683,98.7620239257812,1.0,-107.690742492676,0.0619000010192394,0.0728259459137917,32.8368,286.128723144531,0.108700573444366,3.0,0.00383161008358002,0.333333343267441,0.719438970088959,5.0,0.284000009298325,253.254196166992,74.0,0.364665746688843,2.37841415405273,0.0,0.0,6.73101568222046,-0.197417542338371,154.492156982422,0.358029544353485,34.7658348083496,5.87755102040816,-0.0012507796054706,5.3326244354248,0.0691153258085251,120.062996864319,0.0963999999999998 -InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.423717588186264,0.0,6.16618537902832,810.010009765625,14.0091009140015,0.119844913482666,14.6149778366089,-0.0914510414004326,0.0,-0.363886028528214,53.8764495849609,0.0,-41.1119422912598,-2.70300006866455,0.040633000433445,47.8821,439.604064941406,0.059620525687933,1.0,7.30620908737183,0.0,0.880155086517334,0.0,3.62899994850159,395.674957275391,122.0,0.0296331718564034,0.0,0.0,0.0,13.1497745513916,-0.0120891109108925,341.798492431641,0.432430922985077,24.2202339172363,9.14285714285714,-0.00252518872730434,7.23420429229736,-0.000196016044355929,122.105997085571,1.9789 -InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.157330974936485,1.0,28.9590225219727,40.060001373291,19.0029010772705,0.637574970722198,5.75849390029907,-0.83030641078949,0.0,-0.297212839126587,264.951385498047,1.0,-345.043090820312,0.564400017261505,0.00795209500938654,31.6195,394.074005126953,0.370073258876801,1.0,0.318547368049622,9.1254653930664,0.362425029277802,8.0,1.00999999046326,150.609756469727,117.0,0.530645072460175,2.62074136734009,0.0,6.0,3.58163714408875,-0.0486977845430374,-114.34162902832,0.228176265954971,110.103492736816,1.77514792899408,-0.115525901317596,5.87542104721069,-0.193730890750885,195.065993309021,2.1946 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.532184302806854,1.0,3.33209204673767,282.010009765625,16.0059242248535,0.203260391950607,6.80162477493286,-0.106521427631378,0.0,-0.38946196436882,80.3855361938477,1.0,-42.1271553039551,-0.970300018787384,0.0661201551556587,30.206,233.709915161133,0.111773870885372,1.0,0.941482067108154,0.0,0.796739637851715,1.0,2.29399991035461,315.095031738281,54.0,0.132066652178764,0.0,0.0,0.0,5.59165668487549,-0.0442661456763744,234.709503173828,0.577871263027191,31.7909164428711,6.0,-0.0192883871495724,4.81402587890625,-0.00233784900046885,88.0649976730347,1.7656 -InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.47755691409111,0.0,21.6570148468018,784.039978027344,15.9983062744141,0.293120592832565,11.7643938064575,-0.410522907972336,1.0,-0.357960015535355,147.976348876953,0.0,-207.244674682617,1.31060004234314,0.105151511728764,61.4688,902.191467285156,0.296990782022476,2.0,1.71767234802246,3.14734530448914,0.706879436969757,11.0,2.06800007820129,356.854614257812,208.0,0.422109037637711,6.85405731201172,0.0,3.0,7.03343343734741,-0.309886932373047,208.878265380859,0.240300014615059,74.7030487060547,2.83111111111111,0.124199606478214,9.65008163452148,0.0409429334104061,206.135994911194,2.3227 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.399999469518661,0.0,1.33209192752838,166.020004272461,16.0009727478027,0.254078239202499,5.02223443984985,-0.130114555358887,1.0,-0.331851780414581,84.5862426757812,0.0,-43.3169784545898,-0.125900000333786,0.0623694397509098,25.1865,184.655426025391,0.32806533575058,0.0,0.0158508103340864,0.0,0.745921730995178,3.0,0.680999994277954,248.327911376953,29.0,0.0238622296601534,1.0,0.0,0.0,3.06137943267822,0.00603731954470277,163.741668701172,0.520833790302277,28.1599578857422,3.0,-0.0113967172801495,4.10153388977051,-0.00616778479889035,78.0499982833862,1.2465 -InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.199999779462814,0.0,6.66418409347534,310.019989013672,15.9982595443726,0.258636891841888,8.80247688293457,-0.210590839385986,0.0,-0.377485126256943,100.398559570312,0.0,-81.7478790283203,0.406199991703033,0.0182281564921141,39.546,425.904693603516,0.192864745855331,0.0,0.164998441934586,0.333333343267441,0.741363108158112,8.0,1.2960000038147,287.784881591797,100.0,0.300861477851868,5.65685415267944,,2.0,6.94433689117432,-0.169206961989403,187.386322021484,0.428198307752609,38.9730567932129,2.28571428571429,0.0110401967540383,6.1258978843689,-0.00510398484766483,128.085996627808,1.7038 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.28571417927742,1.0,0.0,30.0100002288818,16.0059242248535,0.32304185628891,1.95176196098328,-0.10078351944685,0.0,-0.390170723199844,64.4421310424805,1.0,-20.1048393249512,-0.182500004768372,0.114818245172501,11.738,39.1578178405762,0.260141551494598,1.0,0.033306248486042,0.0,0.67695814371109,1.0,0.333999991416931,135.043258666992,6.0,0.133489936590195,0.0,0.0,0.0,1.21992969512939,-0.0432371459901333,70.6011276245117,0.971684873104095,12.855263710022,0.0,-0.0235078223049641,1.98559856414795,0.0,40.0209989547729,0.2052 -InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.241924837231636,0.0,6.16618537902832,394.010009765625,14.0030784606934,0.2596555352211,6.83814668655396,-0.155217781662941,0.0,-0.287613570690155,92.0993576049805,0.0,-55.0554733276367,0.485599994659424,0.0582027547061443,43.0357,594.426696777344,0.321483105421066,1.0,0.235807359218597,2.38110160827637,0.7403444647789,7.0,1.09200000762939,262.598846435547,83.0,0.0510554276406765,7.38313722610474,0.0,2.0,4.24179935455322,-0.0239434111863375,170.499496459961,0.481080412864685,32.6674766540527,1.12,-0.00264249811880291,6.09385824203491,0.000813149963505566,122.105997085571,2.4763 -InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.370130777359009,0.0,1.16618525981903,149.020004272461,15.9949159622192,0.107697933912277,4.48091888427734,-0.076534241437912,0.0,-0.382597327232361,35.1012420654297,0.0,-24.9442749023438,-0.778500020503998,0.109769366681576,21.7651,121.218475341797,0.18261131644249,2.0,0.606062233448029,0.0,0.8923020362854,0.0,-0.755999982357025,290.821838378906,24.0,0.215468630194664,0.0,0.0,0.0,3.17078471183777,-0.112928450107574,255.720596313477,0.538345456123352,11.4403057098389,4.0,-0.0419638343155384,3.3998122215271,0.0695609524846077,66.0389986038208,-1.1253 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.177486971020699,0.0,5.16618537902832,328.010009765625,14.0030784606934,0.272586822509766,6.98055696487427,-0.154941245913506,0.0,-0.280728697776794,91.1742553710938,0.0,-51.8244132995605,1.17439997196198,0.0240943152457476,40.769,452.774993896484,0.306725293397903,1.0,1.37921535968781,0.0,0.727413177490234,7.0,1.56099998950958,243.303588867188,69.0,0.0815154314041138,3.04182171821594,,1.0,4.67125177383423,-0.055240448564291,152.129333496094,0.493833303451538,30.4957675933838,2.0,0.010354689322412,5.83396482467651,0.00376169686205685,110.094997406006,1.7526 -InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,0.0,1.0,183.009994506836,16.0005397796631,,,,0.0,-0.406360983848572,,0.0,,0.724900007247925,,28.182,268.96923828125,,0.0,0.525480031967163,0.5,,5.0,2.01200008392334,,42.0,0.159664884209633,2.82842707633972,0.0,2.0,,-0.0666401013731956,,,,1.18518518518519,-0.0237717218697071,4.56294870376587,0.00953202974051237,88.0649976730347,1.8964 -InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.181818142533302,0.0,12.0,444.0,12.1501417160034,0.323194682598114,7.70327854156494,-0.161269977688789,0.0,-0.175934448838234,122.964225769043,0.0,-61.3575630187988,1.6813999414444,0.0184763800352812,51.356,835.916625976562,0.481380045413971,0.0,2.82710599899292,4.24264049530029,0.676805317401886,10.0,3.45799994468689,257.500640869141,114.0,0.00296517228707671,14.9869928359985,0.0,2.0,3.85274529457092,0.000119040858407971,134.536407470703,0.122065909206867,46.7835693359375,1.07015457788347,-0.00150048302020878,6.87831497192383,-0.000113204187073279,144.131996154785,2.9384 -InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.553744196891785,0.0,0.0,294.010009765625,14.0090990066528,0.137379333376884,4.34618043899536,-0.0733089298009872,0.0,-0.363005340099335,38.6133499145508,0.0,-20.6050128936768,0.817900002002716,0.275079846382141,29.3441,248.885238647461,0.284781485795975,1.0,0.668960392475128,0.0,0.862620651721954,0.0,0.907000005245209,242.457641601562,24.0,0.0295112244784832,0.0,0.0,0.0,1.91292190551758,-0.0123355714604259,203.844299316406,0.617441117763519,10.8530921936035,5.33333333333333,-0.0018344153650105,4.78445720672607,-0.000585625995881855,74.0619983673096,0.2744 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.210524216294289,0.0,4.33209180831909,289.010009765625,15.9949169158936,0.294738233089447,6.9075813293457,-0.191512614488602,0.0,-0.36015048623085,95.058692932129,0.0,-61.7664642333984,1.73310005664825,0.0239864010363817,37.5808,439.542633056641,0.312421500682831,0.0,3.00363564491272,1.65096366405487,0.705261766910553,7.0,1.51900005340576,227.460342407227,67.0,0.0558958910405636,5.85380077362061,,3.0,4.58381652832031,-0.0208174660801888,132.401641845703,0.554238498210907,30.658239364624,1.70414201183432,-0.00371043826453388,5.67926454544067,-0.00659563671797514,112.086997032166,2.009 -InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.496183305978775,0.0,0.0,80.0199966430664,34.9701538085938,0.42362442612648,3.23549818992615,-0.161491274833679,0.0,-0.213894069194794,133.835708618164,0.0,-51.0199546813965,1.50109994411469,0.203043282032013,26.035,218.053359985352,0.251734703779221,0.0,2.25330114364624,0.0,0.576375603675842,0.0,2.03699994087219,182.09440612793,19.0,0.0941488593816757,1.0,0.0,0.0,1.76406478881836,-0.0215894691646099,48.2586936950684,0.449470728635788,42.2827301025391,4.0,-0.0465281717479229,4.55224370956421,0.0210432112216949,106.938997268677,1.8525 -InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.142857134342194,2.0,1.16618525981903,154.009994506836,14.003077507019,0.276649564504623,4.8889594078064,-0.119798272848129,0.0,-0.264014601707458,90.0160903930664,0.0,-38.9798965454102,0.165000006556511,0.0229294337332249,28.974,286.418701171875,0.367513030767441,1.0,0.0272250007838011,0.0,0.723350405693054,6.0,0.351000010967255,235.363372802734,45.0,0.0800170823931694,2.82842707633972,0.0,1.0,2.98010206222534,-0.0457325652241707,145.347290039062,0.60963761806488,29.2893867492676,1.5,-0.000653120339848101,4.25661468505859,0.0139208091422915,86.072998046875,1.39 -InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.336262583732605,0.0,2.66418385505676,91.0199966430664,15.9982576370239,0.361980646848679,6.22459268569946,-0.329677194356918,0.0,-0.406801015138626,133.846954345703,0.0,-121.902336120605,-0.307000011205673,0.0630316510796547,21.9476,136.854614257812,0.0937525108456612,2.0,0.094249002635479,0.0,0.638019323348999,2.0,-0.879999995231628,235.915771484375,38.0,0.222211331129074,0.0,0.0,0.0,5.24867534637451,-0.129923298954964,102.068824768066,0.420636683702469,49.4916114807129,5.33333333333333,-0.0055545661598444,3.30864071846008,0.0879452005028725,80.0419979095459,-1.0256 -InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.424202650785446,0.0,2.33209204673767,195.009994506836,16.0059242248535,0.248794615268707,5.10537528991699,-0.104352675378323,1.0,-0.385160118341446,80.3478622436523,0.0,-33.7005462646484,-0.455799996852875,0.113934017717838,25.589,184.660980224609,0.151890903711319,1.0,0.207753643393517,0.0,0.751205384731293,1.0,1.00699996948242,242.600692749023,31.0,0.121041670441628,1.41421353816986,0.0,0.0,3.74823927879333,-0.0234890133142471,162.252822875977,0.714009404182434,25.9482250213623,5.33333333333333,-0.0351916886866093,4.32246208190918,-0.00172868056688458,76.0539979934692,1.3755 -InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.157674193382263,1.0,8.8303689956665,374.019989013672,15.9949178695679,0.325608253479004,8.61175918579102,-0.254755020141602,0.0,-0.29746076464653,120.791389465332,1.0,-94.5068664550781,0.786400020122528,0.0179825164377689,46.1565,559.388549804688,0.237075179815292,2.0,0.618424952030182,0.333333343267441,0.674391746520996,9.0,0.96399998664856,250.180145263672,113.0,0.218906715512276,6.59753942489624,,2.0,6.41526365280151,-0.111241914331913,129.388748168945,0.380082637071609,44.8101654052734,2.5,0.00141615828033537,6.74221324920654,0.00654703052714467,138.104996681213,1.5651 -InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.376121491193771,0.0,22.5183963775635,31.0699996948242,19.0038108825684,0.810150802135468,3.68685221672058,-1.12013602256775,0.0,-0.376508861780167,237.382873535156,0.0,-328.211853027344,1.68550002574921,0.155245080590248,18.1168,131.132263183594,0.322252660989761,1.0,2.84091019630432,0.0,0.189849197864532,0.0,2.38800001144409,55.6278533935547,57.0,0.700770199298859,0.0,0.0,0.0,1.92638862133026,-0.209085613489151,-181.755020141602,0.272291779518127,69.5557327270508,3.11111111111111,-0.163278713822365,4.29235076904297,-0.229183882474899,166.019993782043,1.4719 -InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.222222208976746,0.0,81.8321075439453,192.039993286133,78.92138671875,0.757488250732422,6.84228849411011,-0.531180262565613,0.0,-0.15388286113739,316.609252929688,0.0,-222.018737792969,4.25740003585815,0.0637542605400085,67.632,1287.28576660156,0.464510858058929,0.0,18.1254539489746,3.96540641784668,0.242511719465256,6.0,4.25400018692017,101.363227844238,98.0,0.128229409456253,6.87156677246094,,2.0,3.22774624824524,-0.0819448977708817,-215.246017456055,0.162995100021362,132.333953857422,2.49307479224377,0.0216234512627125,12.3199453353882,0.0366938784718513,415.703994750977,5.2634 -InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.345160484313965,0.0,13.1028366088867,352.019989013672,15.9959192276001,0.446965754032135,9.05915260314941,-0.395650178194046,2.0,-0.299171984195709,190.35807800293,0.0,-168.503311157227,0.724900007247925,0.0716887339949608,46.0705,567.588928222656,0.173299565911293,2.0,0.525480031967163,1.65096366405487,0.553034245967865,8.0,1.28999996185303,235.531555175781,129.0,0.256491959095001,7.42840480804443,,1.0,6.83976602554321,-0.0358455255627632,45.1734771728516,0.33776119351387,81.0715255737305,3.515625,-0.0673552751541138,6.91035461425781,-0.0819917395710945,152.107995986938,1.8484 -InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.267450541257858,0.0,4.11792278289795,140.020004272461,34.9693794250488,0.474762141704559,5.19292688369751,-0.298063427209854,0.0,-0.300831109285355,152.333343505859,0.0,-95.6373596191406,0.575399994850159,0.00161235162522644,35.8644,420.462036132812,0.389285027980804,1.0,0.33108514547348,1.0,0.525237858295441,7.0,0.901000022888184,168.529098510742,54.0,0.0446741841733456,4.29827976226807,,2.0,3.16302514076233,-0.00941025465726852,16.1957607269287,0.479131400585175,48.8780479431152,1.48760330578512,-0.0216286946088076,5.0206446647644,0.00899337232112885,121.525997161865,1.9222 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.2633455991745,0.0,38.4285202026367,59.0499992370605,34.9720077514648,0.681741118431091,5.62552070617676,-0.58975487947464,0.0,-0.357775121927261,307.710998535156,0.0,-266.192016601562,2.3150999546051,8.81459460977396e-10,48.1468,816.74267578125,0.444228798151016,0.0,5.35968780517578,6.08364343643188,0.318258881568909,7.0,3.04299998283386,143.649490356445,89.0,0.185866162180901,3.04182171821594,0.0,5.0,3.1265025138855,-0.0116745391860604,-164.061508178711,0.413545697927475,138.888580322266,1.6,-0.0748303830623627,8.06013774871826,-0.04653699696064,229.876994132996,4.0058 -InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.901217222213745,0.0,0.0,385.019989013672,14.0040798187256,0.0729972869157791,4.48103427886963,-0.0436083823442459,0.0,-0.299698650836945,20.9701309204102,0.0,-12.5274991989136,0.096000000834465,0.264031410217285,30.3658,427.7392578125,0.367978751659393,2.0,0.0092160003259778,0.0,0.927002727985382,0.0,-0.504000008106232,266.302612304688,54.0,0.193961963057518,0.0,2.0,0.0,1.64897525310516,-0.121226221323013,245.332473754883,0.5,6.02414655685425,0.8,-0.096980981528759,5.1370677947998,0.121226221323013,100.079998016357,-0.0782 -InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.26058042049408,0.0,80.798454284668,46.0900001525879,34.9710578918457,0.767628729343414,7.08266496658325,-0.686873733997345,0.0,-0.191027462482452,379.927734375,0.0,-339.959106445312,2.13969993591309,0.0210074614733458,59.116,870.779846191406,0.363145709037781,0.0,4.57831621170044,6.08364343643188,0.232371255755424,12.0,2.85800004005432,115.009094238281,141.0,0.230233624577522,3.04182171821594,0.0,5.0,4.3618369102478,0.044019591063261,-264.918640136719,0.142810046672821,188.040222167969,2.57142857142857,-0.0371074005961418,9.00645065307617,-0.178449273109436,270.434993743896,4.5096 -InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.336993455886841,0.0,23.0075092315674,721.02001953125,31.9720726013184,0.350670903921127,12.189492225647,-0.327124118804932,0.0,-0.258403599262238,180.803314208984,0.0,-168.66276550293,1.91760003566742,0.0690334960818291,68.5695,1149.38122558594,0.180530816316605,1.0,3.67718982696533,0.25,0.64932906627655,6.0,0.935999989509583,334.789245605469,263.0,0.097083754837513,8.5883092880249,,2.0,9.14742946624756,-0.00285434722900391,153.985931396484,0.276937991380692,93.2208480834961,4.42361111111111,-0.0494074895977974,9.46307468414307,0.00151879992336035,216.219996452332,4.0012 -InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.225163981318474,1.0,25.0475521087646,192.039993286133,34.9701538085938,0.506148815155029,8.62964630126953,-0.469053834676743,1.0,-0.315124362707138,214.605407714844,0.0,-198.877258300781,1.95640003681183,0.0339451059699059,47.8015,689.514099121094,0.201291725039482,2.0,3.82750105857849,3.30192732810974,0.493851155042648,9.0,1.82400000095367,209.391235351562,110.0,0.335371613502502,6.6689920425415,,3.0,6.59963512420654,-0.202686637639999,-5.21416854858398,0.339994519948959,90.9919738769531,2.49307479224377,0.118386186659336,7.81633424758911,-0.113509379327297,198.991994857788,2.78 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.296427309513092,1.0,36.8369598388672,1138.0400390625,34.9693794250488,0.297032535076141,10.3751039505005,-0.419462203979492,1.0,-0.367807745933533,143.013488769531,0.0,-201.960205078125,1.04059994220734,0.202448293566704,75.28,1180.94067382812,0.336807668209076,3.0,1.08284831047058,3.30192732810974,0.702967464923859,9.0,2.22199988365173,338.460662841797,199.0,0.433464467525482,11.7720756530762,,3.0,4.7802677154541,-0.272866606712341,195.447174072266,0.260415077209473,68.8572998046875,3.99583766909469,0.0924912318587303,11.9580812454224,-0.09268007427454,249.611993789673,2.9871 -InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,0.0,7.16618537902832,784.059997558594,31.9720726013184,,,,0.0,-0.344288915395737,,0.0,,-2.22160005569458,,46.008,779.082092285156,,4.0,4.93550634384155,0.0,,7.0,0.619000017642975,,-64771104.0,0.510316610336304,3.04182171821594,,1.0,,-0.459405243396759,,,,2.28571428571429,0.290989756584167,10.1857128143311,-0.0873698890209198,122.105997085571,1.8833 -InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.277215600013733,0.0,367.945831298828,79.0400009155273,126.906509399414,0.653588235378265,12.1141901016235,-0.357952505350113,0.0,-0.357801586389542,376.405029296875,0.0,-206.14680480957,1.6878000497818,0.00374752283096313,66.2578,1512.39709472656,0.190083354711533,0.0,2.84866881370544,3.53277564048767,0.346411764621735,7.0,3.80399990081787,199.500427246094,76.0,0.0684312433004379,5.11154460906982,,4.0,9.76608562469482,-0.0143573796376586,-176.90461730957,0.653269469738007,216.773727416992,1.75,-0.0240753702819347,11.2083024978638,0.00416395533829927,468.776995658875,3.206 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.5,0.0,0.0,37.0200004577637,34.9701538085938,0.485042601823807,2.48569512367249,-0.166504293680191,0.0,-0.214484810829163,146.104995727539,0.0,-50.1545867919922,1.51180005073547,0.159026205539703,21.44,144.702377319336,0.287999719381332,0.0,2.28553915023804,0.0,0.514957427978516,0.0,1.74000000953674,155.115966796875,14.0,0.0995760634541512,0.0,0.0,0.0,1.37452507019043,-0.0248940158635378,9.01097106933594,0.5,44.0098915100098,4.0,-0.0497880317270756,3.68200039863586,0.0248940158635378,94.9279975891113,1.464 -InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.190450370311737,1.0,8.99627590179443,331.019989013672,15.9959192276001,0.314008802175522,9.85530567169189,-0.265288025140762,0.0,-0.346113264560699,118.703750610352,1.0,-100.285995483398,0.767199993133545,0.015288807451725,42.9985,487.621490478516,0.151973903179169,1.0,0.588595867156982,0.333333343267441,0.685991227626801,9.0,1.09300005435944,259.323089599609,125.0,0.28016585111618,7.00378656387329,,2.0,8.20688056945801,-0.125993624329567,140.619338989258,0.40962690114975,44.8732070922852,2.84444444444444,-0.0198973249644041,6.41035461425781,0.0195649471133947,140.096996307373,1.8978 -InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.432906955480576,0.0,18.6679382324219,443.019989013672,31.9720726013184,0.418800413608551,10.553484916687,-0.334671586751938,0.0,-0.248629927635193,203.673965454102,0.0,-162.759841918945,1.39199995994568,0.0848022475838661,57.6935,1068.56359863281,0.209965035319328,1.0,1.93766403198242,0.5,0.581199586391449,14.0,0.108000002801418,282.653076171875,183.0,0.0771452113986015,8.07939052581787,0.0,2.0,7.44266319274902,-0.00887974072247744,78.9791259765625,0.311061859130859,99.0521545410156,2.75,-0.0229436829686165,8.04886054992676,-0.00665261410176754,192.197997093201,3.719 -InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.466572761535645,0.0,2.33209204673767,259.010009765625,15.9979419708252,0.206657484173775,5.9811954498291,-0.123606443405151,0.0,-0.4217149913311,74.0289611816406,0.0,-44.2783737182617,-1.26139998435974,0.0846747979521751,26.6108,189.199462890625,0.136229753494263,1.0,1.59113001823425,0.0,0.793342530727386,0.0,1.41999995708466,284.191619873047,38.0,0.0834003686904907,0.0,0.0,0.0,4.65992212295532,-0.0336307436227798,210.162643432617,0.661579966545105,26.5186977386475,5.33333333333333,-0.00744553282856941,4.2756404876709,-0.000603174441494048,76.0539979934692,1.1689 -InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.274415045976639,0.0,2.74797034263611,140.020004272461,18.9984035491943,0.407942563295364,5.08839845657349,-0.261649310588837,0.0,-0.302468448877335,124.85765838623,0.0,-80.0821533203125,0.116499997675419,0.00170181540306658,30.8124,313.070739746094,0.366054117679596,1.0,0.0135722495615482,0.333333343267441,0.592057406902313,7.0,0.439999997615814,181.209091186523,58.0,0.079175665974617,5.65685415267944,,2.0,3.21710968017578,-0.0237016510218382,56.351432800293,0.471541583538055,38.2147789001465,1.8,-0.00582321966066957,4.26471567153931,-0.00221608229912817,105.070997238159,1.4079 -InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.483920276165009,2.0,4.66418409347534,169.029998779297,15.9987010955811,0.35723078250885,5.78322315216064,-0.377574890851974,1.0,-0.418270826339722,114.945091247559,1.0,-121.491149902344,0.0725999996066093,0.120317652821541,28.2418,224.373260498047,0.154173746705055,3.0,0.00527076004073024,0.0,0.64276921749115,5.0,-0.175999999046326,206.82194519043,63.0,0.375927805900574,1.65096366405487,0.0,0.0,4.19577789306641,-0.205221518874168,91.8768539428711,0.372160762548447,36.9855422973633,5.0,-0.00877491198480129,4.46238088607788,0.0888329669833183,108.051997184753,-0.2921 -InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.220630690455437,0.0,22.7725963592529,64.0599975585938,19.0029010772705,0.603590607643127,5.52091026306152,-0.784234464168549,0.0,-0.297527492046356,240.167617797852,0.0,-312.045501708984,-0.244299992918968,0.00119494984392077,30.6444,362.83056640625,0.38692644238472,1.0,0.0596824884414673,9.1254653930664,0.396409392356873,7.0,0.903999984264374,157.730590820312,102.0,0.414049416780472,0.0,0.0,6.0,3.37812685966492,-0.00516444118693471,-82.437026977539,0.228948265314102,95.562271118164,1.5625,-0.201399818062782,5.46717262268066,-0.099931813776493,181.062994003296,1.9643 -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,,3.0,36.7520942687988,850.059997558594,22.9897708892822,,,,3.0,-0.347110509872437,,1.0,,,,59.2827,1055.51342773438,,5.0,,2.67269611358643,,8.0,3.2720000743866,,-359738400.0,0.486093074083328,5.3810887336731,0.0,0.0,,-0.320739209651947,,,,2.87970615243343,0.322858929634094,9.73301696777344,-0.462005227804184,220.142994880676,1.7754 -InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.268197238445282,0.0,27.1353168487549,512.039978027344,34.9698524475098,0.567816078662872,10.697793006897,-0.678633093833923,0.0,-0.386345535516739,326.462890625,0.0,-390.176574707031,2.48300004005432,0.121516168117523,69.0396,1132.21166992188,0.237093225121498,0.0,6.1652889251709,5.28649950027466,0.432183921337128,7.0,2.26699995994568,248.481887817383,230.0,0.161042869091034,16.2881202697754,0.0,6.0,6.86146402359009,-0.0528305321931839,-77.9810028076172,0.301302284002304,187.698135375977,3.48444444444444,0.00984272826462984,10.3334226608276,-0.00551478983834386,259.046993255615,3.9954 -InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.46094810962677,0.0,7.66418409347534,639.010009765625,15.9949169158936,0.13075464963913,9.97952365875244,-0.0829672291874886,1.0,-0.299200713634491,51.8764152526855,0.0,-32.9169387817383,-1.24360001087189,0.0718241408467293,44.057,418.973693847656,0.188051909208298,1.0,1.54654097557068,0.0,0.86924535036087,1.0,2.96700000762939,344.869842529297,105.0,0.119859524071217,3.30192732810974,0.0,0.0,7.38608455657959,-0.0240960605442524,292.993408203125,0.47148671746254,20.5817737579346,7.0,-0.0320906601846218,7.15088891983032,-0.00358918169513345,124.097996711731,2.9359 -InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.394148319959641,2.0,19.6655349731445,352.049987792969,34.9688529968262,0.367687463760376,12.1470251083374,-0.50854367017746,2.0,-0.314936846494675,171.457672119141,0.0,-237.140853881836,1.11039996147156,0.0545944683253765,42.907,462.749389648438,0.136541649699211,4.0,1.23298811912537,2.38110160827637,0.632312536239624,3.0,1.38699996471405,294.85595703125,127.0,0.64945262670517,2.0800838470459,0.0,0.0,9.82528972625732,-0.289221823215485,123.398277282715,0.226982742547989,79.9530487060547,4.59183673469388,-0.0827962681651115,7.75845050811768,-0.155701458454132,183.525995254517,0.72 -InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,0.0,0.0,628.090026855469,34.9739570617676,,,,0.0,-0.411101400852203,,0.0,,3.64400005340576,,36.5878,1027.05688476562,,3.0,13.278736114502,0.0,,0.0,3.96099996566772,,-2064771072.0,0.426843076944351,0.0,0.0,0.0,,-0.146236464381218,,,,2.22222222222222,-0.164087653160095,14.1977872848511,0.096902571618557,170.401995658875,2.1275 -InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.29310068488121,0.0,24.8255977630615,404.049987792969,34.9688529968262,0.563717365264893,11.2430992126465,-0.561201333999634,0.0,-0.358113497495651,309.820861816406,0.0,-308.438049316406,0.543600022792816,0.0956324636936188,66.79,911.908203125,0.174832537770271,0.0,0.295500963926315,2.10257887840271,0.436282634735107,16.0,4.66699981689453,239.782318115234,255.0,0.209698066115379,11.7915306091309,,4.0,8.20223426818848,-0.0465331822633743,-70.0385437011719,0.308893978595734,170.278533935547,3.72889417360285,-0.0668845921754837,9.424654006958,-0.0452144332230091,241.588994026184,4.5637 -InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.387295693159103,1.0,3.33209204673767,282.010009765625,15.9949159622192,0.221249669790268,6.59620237350464,-0.153585985302925,0.0,-0.388447284698486,73.5038299560547,1.0,-51.0245170593262,-0.327899992465973,0.092073954641819,31.1118,262.653900146484,0.139488637447357,1.0,0.107518412172794,0.0,0.77875030040741,2.0,1.56900000572205,258.717346191406,45.0,0.0797122344374657,2.38110160827637,0.0,0.0,5.0687689781189,-0.0302930995821953,185.213531494141,0.559560000896454,24.4195289611816,3.84,-0.00931228045374155,4.7232346534729,-0.000220820147660561,88.0649976730347,1.3334 -InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.431958645582199,2.0,50.1002349853516,11.0600004196167,34.9729766845703,0.859464168548584,5.22579288482666,-0.6808802485466,0.0,-0.206652164459229,347.536865234375,0.0,-275.323852539062,3.05690002441406,6.94004465007225e-10,49.287,876.019409179688,0.419937819242477,1.0,9.34463787078857,6.08364343643188,0.140535831451416,6.0,3.21300005912781,56.8277130126953,89.0,0.240552440285683,0.0,0.0,5.0,3.03128457069397,-0.0794284120202065,-290.709136962891,0.260772943496704,140.531585693359,1.6,-0.0548325553536415,8.61668109893799,-0.0143004897981882,251.326993942261,4.3486 -InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.429898917675018,0.0,9.16618537902832,1365.01000976562,14.0091028213501,0.100840695202351,15.2275190353394,-0.0930002257227898,0.0,-0.363889992237091,52.6738395690918,0.0,-48.5783920288086,-3.56699991226196,0.046706311404705,61.7331,614.430541992188,0.23025968670845,1.0,12.7234888076782,0.0,0.89915931224823,0.0,5.33599996566772,469.673217773438,216.0,0.0296331718564034,0.0,0.0,0.0,11.0100135803223,-0.0120891109108925,416.999359130859,0.357797801494598,27.5140247344971,12.0,-0.00252518872730434,9.35552501678467,-0.000196016044355929,158.138996124268,3.1492 -InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.332896023988724,0.0,19.7637214660645,179.039993286133,34.9698524475098,0.506522357463837,6.84333801269531,-0.48877826333046,0.0,-0.382592678070068,202.303634643555,0.0,-195.216690063477,1.07910001277924,0.0286044143140316,44.6788,626.899536132812,0.328543394804001,0.0,1.16445684432983,3.30192732810974,0.493477642536163,8.0,2.12899994850159,197.093612670898,97.0,0.27363920211792,5.65685415267944,0.0,4.0,4.39925479888916,-0.101181469857693,-5.21002054214478,0.370684623718262,80.7995071411133,1.97530864197531,-0.0620768368244171,7.27794933319092,0.0183037575334311,186.980995178223,2.7076 -InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.367898017168045,2.0,7.99627590179443,466.029998779297,15.9969205856323,0.249791070818901,13.0413093566895,-0.278442293405533,2.0,-0.378593266010284,108.961853027344,0.0,-121.459869384766,1.28460001945496,0.0359266251325607,42.266,392.719024658203,0.0988496020436287,3.0,1.65019714832306,1.0,0.750208914279938,5.0,0.947000026702881,327.250122070312,124.0,0.452416032552719,1.66881787776947,0.0,0.0,11.2836503982544,-0.276787459850311,218.288269042969,0.339600324630737,47.5304641723633,6.4,0.0146207818761468,7.05317211151123,0.125734999775887,144.08499622345,1.1422 -InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.457111835479736,0.0,30.6069774627686,652.02001953125,78.9185180664062,0.317633152008057,5.99289131164551,-0.226174727082253,1.0,-0.296724885702133,114.879905700684,0.0,-81.8016967773438,1.66620004177094,0.306483745574951,52.334,1020.95574951172,0.334207713603973,1.0,2.77622246742249,2.38110160827637,0.682366847991943,1.0,2.53099989891052,246.794876098633,87.0,0.156807482242584,2.94168281555176,0.0,0.0,2.15329694747925,-0.028880937024951,131.914978027344,0.416658699512482,41.5491638183594,0.73469387755102,-0.0642595514655113,9.44112300872803,0.0177376549690962,216.01299571991,2.7751 -InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.416677415370941,0.0,14.3053512573242,305.019989013672,78.9183349609375,0.272150009870529,5.06625604629517,-0.168687984347343,0.0,-0.398459821939468,84.2262115478516,0.0,-52.2063179016113,-0.156499996781349,0.139739289879799,37.385,427.403930664062,0.284949570894241,1.0,0.0244922507554293,0.0,0.727850019931793,0.0,2.0239999294281,225.258316040039,60.0,0.201386258006096,3.04182171821594,0.0,0.0,2.91467356681824,-0.0879903137683868,141.032104492188,0.606658339500427,26.0667095184326,1.8,-0.0628165900707245,6.48509359359741,0.0685847923159599,167.968997001648,1.9504 -InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.330350756645203,0.0,0.0,109.019996643066,14.113076210022,0.173814669251442,3.31854820251465,-0.0906116366386414,0.0,-0.370959162712097,44.2375526428223,0.0,-23.0615558624268,-0.377700001001358,0.0832642987370491,17.8744,103.269302368164,0.419718116521835,2.0,0.142657294869423,0.0,0.826185345649719,2.0,-1.38499999046326,210.272323608398,9.0,0.0596734099090099,0.0,1.0,0.0,1.64937686920166,-0.0337235257029533,166.034774780273,0.515679061412811,11.2588939666748,0.0,0.0038868214469403,3.02456378936768,0.0,52.0359992980957,-0.5783 -InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.298497468233109,0.0,9.66418361663818,331.010009765625,15.9949169158936,0.385351330041885,7.61098623275757,-0.337655186653137,0.0,-0.373218804597855,154.129791259766,0.0,-135.052658081055,1.66700005531311,0.0801275223493576,44.8458,574.026794433594,0.28877517580986,1.0,2.77888894081116,0.0,0.614648640155792,6.0,1.24000000953674,245.842315673828,99.0,0.0880122184753418,3.53277564048767,,1.0,4.80327272415161,-0.0361995287239552,91.712532043457,0.425906836986542,61.6476173400879,2.21453287197232,-0.0098122013732791,6.41131544113159,0.00189210916869342,136.108996391296,1.5273 -InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.445236802101135,2.0,16.6567363739014,1129.0400390625,15.9979267120361,0.19097301363945,11.8124723434448,-0.278711169958115,2.0,-0.316598922014236,95.8191452026367,0.0,-139.841033935547,-1.13880002498627,0.0850891247391701,60.968,617.683654785156,0.353747844696045,4.0,1.29686546325684,0.333333343267441,0.809026956558228,3.0,2.63199996948242,405.922668457031,288.0,0.541708528995514,5.05460739135742,0.0,0.0,6.62872314453125,-0.319130003452301,310.103515625,0.216248527169228,48.076473236084,11.3244444444444,0.159650325775146,10.2898473739624,-0.0796636641025543,208.127994537354,2.4532 -InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.294213265180588,1.0,14.3283681869507,466.019989013672,15.9959211349487,0.354834228754044,12.1610631942749,-0.358506083488464,0.0,-0.310295164585114,173.448471069336,1.0,-175.243347167969,1.37109994888306,0.0768490880727768,58.3455,782.235107421875,0.116521418094635,1.0,1.87991523742676,0.965489387512207,0.645165801048279,15.0,1.56599998474121,315.367034912109,240.0,0.254161566495895,11.2071380615234,,3.0,9.8094720840454,-0.10690625756979,141.918563842773,0.307006597518921,84.784309387207,3.5,-0.025341933593154,8.08999919891357,0.018451664596796,188.140995025635,3.2914 -InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.40079852938652,1.0,7.66418409347534,674.02001953125,15.9982604980469,0.210159659385681,12.5975112915039,-0.204993054270744,1.0,-0.351374924182892,88.7702407836914,0.0,-86.5878982543945,-1.88170003890991,0.0467423982918262,43.6865,436.058807373047,0.0843914374709129,2.0,3.54079484939575,0.0,0.789840340614319,3.0,3.58699989318848,333.624053955078,139.0,0.191857397556305,2.07099652290344,0.0,0.0,10.9455509185791,-0.0930832847952843,244.853805541992,0.339877158403397,37.4960441589355,10.0,0.00166334968525916,7.30520915985107,-0.00427390495315194,140.096996307373,1.4869 -InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.40790867805481,0.0,1.0,319.019989013672,14.0082683563232,0.10102267563343,4.74875450134277,-0.0679807811975479,0.0,-0.339821249246597,29.0634632110596,0.0,-19.5575580596924,-0.80510002374649,0.158039018511772,27.1522,311.625305175781,0.269885182380676,2.0,0.648186028003693,0.0,0.898977339267731,0.0,-0.312000006437302,258.628997802734,45.0,0.136016860604286,1.65096366405487,0.0,0.0,2.7166473865509,-0.0657647103071213,229.565536499023,0.465595871210098,8.36133861541748,1.5,-0.0698919892311096,4.69867038726807,0.0654624551534653,88.068998336792,0.6537 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.117647133767605,0.0,4.66418409347534,217.020004272461,15.9959182739258,0.324629843235016,6.90638494491577,-0.268309414386749,0.0,-0.360495567321777,117.215034484863,0.0,-96.8792572021484,0.341699987649918,0.0136697348207235,34.6588,366.640869140625,0.226152062416077,0.0,0.116758890450001,0.333333343267441,0.675370156764984,8.0,0.975000023841858,243.857849121094,77.0,0.205934926867485,5.65685415267944,,2.0,5.25008344650269,-0.100861392915249,126.642822265625,0.436047166585922,42.323169708252,2.0,0.0023791769053787,5.16486310958862,-0.00613918621093035,116.074996948242,1.4008 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.470808327198029,0.0,19.660737991333,519.02001953125,15.9949188232422,0.358225733041763,10.3290157318115,-0.36142709851265,0.0,-0.283865362405777,167.86572265625,1.0,-169.36589050293,1.20949995517731,0.112464115023613,61.087,891.723876953125,0.201280400156975,2.0,1.46289026737213,0.5,0.641774296760559,15.0,1.40799999237061,300.737457275391,194.0,0.194485813379288,9.06131935119629,,2.0,7.08834362030029,-0.144476518034935,132.87174987793,0.281295627355576,78.6624069213867,2.98224852071006,0.0687392055988312,8.20631504058838,-0.00953247118741274,186.148995399475,2.9811 -InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.698103070259094,0.0,5.99627590179443,412.029998779297,15.9959182739258,0.153578385710716,5.29596185684204,-0.164114505052567,0.0,-0.394490122795105,50.423641204834,0.0,-53.8829154968262,-0.531599998474121,0.209867522120476,33.0877,370.242767333984,0.303778409957886,3.0,0.282598555088043,0.0,0.846421599388123,0.0,-1.0460000038147,277.901489257812,81.0,0.366603791713715,0.0,1.0,0.0,2.57571268081665,-0.185292974114418,227.477844238281,0.369088262319565,16.5553493499756,2.3801652892562,-0.176175087690353,5.54531621932983,0.261632174253464,118.070997238159,-0.537 -InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.491206049919128,0.0,1.0,205.009994506836,14.0030755996704,0.129730433225632,5.49447298049927,-0.0565085634589195,0.0,-0.31650111079216,42.7647972106934,0.0,-18.6276817321777,0.284999996423721,0.0745156034827232,25.1414,153.893508911133,0.134584948420525,1.0,0.0812250003218651,0.0,0.870269536972046,0.0,0.670000016689301,286.878723144531,24.0,0.0641189962625504,0.0,0.0,0.0,4.3455753326416,-0.035101056098938,244.113922119141,0.72658497095108,14.0971393585205,4.0,-0.000969520420767367,3.91421365737915,0.00359972799196839,62.0509986877441,-0.4104 -InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.318640649318695,0.0,0.0,101.019996643066,34.9693794250488,0.378272622823715,3.20973801612854,-0.226601853966713,0.0,-0.391045540571213,122.741561889648,0.0,-73.5275650024414,0.296499997377396,0.213921576738358,22.4008,160.477310180664,0.282090812921524,1.0,0.0879122465848923,0.0,0.621727347373962,0.0,0.726000010967255,201.737533569336,19.0,0.133770808577538,1.0,0.0,0.0,1.61766815185547,-0.0292726382613182,78.995979309082,0.652766108512878,39.8270683288574,4.0,-0.066565178334713,3.8655641078949,0.0289524141699076,87.4849977493286,0.606 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.128341361880302,1.0,11.4982776641846,520.02001953125,15.9949178695679,0.35816815495491,12.3202323913574,-0.31820622086525,0.0,-0.298121273517609,146.171585083008,3.0,-129.862762451172,1.14750003814697,0.0109443170949817,55.867,708.262084960938,0.158488899469376,2.0,1.31675624847412,0.333333343267441,0.641831815242767,11.0,1.44700002670288,261.937225341797,173.0,0.2192153185606,7.17834424972534,,2.0,10.2327766418457,-0.110812060534954,115.765640258789,0.335459798574448,59.6539077758789,3.7037037037037,-0.00191934884060174,7.89691400527954,0.00298407627269626,162.126996040344,1.9647 -InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.592576563358307,0.0,6.16618537902832,586.010009765625,14.0499582290649,0.228332489728928,12.3781309127808,-0.145163014531136,0.0,-0.436738669872284,108.244064331055,0.0,-68.8164672851562,-1.60720002651215,0.0373802445828915,43.606,402.924194335938,0.0653326585888863,1.0,2.58309173583984,0.0,0.771667540073395,1.0,3.69799995422363,365.819274902344,122.0,0.09846381098032,0.0,0.0,0.0,11.1067371368408,-0.0162158533930779,257.575225830078,0.413069576025009,51.3145446777344,9.14285714285714,-0.0282709784805775,6.8969612121582,-0.00442190608009696,122.105997085571,3.26058 -InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.360904455184937,0.0,5.90347480773926,268.019989013672,34.9701538085938,0.397329449653625,4.47994947433472,-0.197197154164314,0.0,-0.20925572514534,123.181976318359,0.0,-61.1360054016113,0.235799998044968,0.187156975269318,37.75,498.044982910156,0.384718328714371,0.0,0.055601641535759,1.0,0.602670550346375,0.0,2.71000003814697,186.842819213867,54.0,0.0880997404456139,4.29827976226807,0.0,0.0,1.91797709465027,-0.0181152038276196,63.6608390808105,0.337834596633911,38.1894683837891,1.48760330578512,-0.0434028655290604,6.25091457366943,0.0181152038276196,142.971996307373,2.7752 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.185114443302155,1.0,9.16246128082275,290.029998779297,15.9959192276001,0.366548836231232,9.49746894836426,-0.390384256839752,1.0,-0.360501110553741,142.497039794922,0.0,-151.763122558594,0.321799993515015,0.0488213524222374,43.5046,492.451721191406,0.141264677047729,2.0,0.103555239737034,0.965489387512207,0.633451163768768,10.0,0.61599999666214,246.256164550781,115.0,0.186470657587051,6.29469060897827,,2.0,7.69213247299194,-0.090660572052002,103.759124755859,0.338392823934555,55.3961791992188,3.26530612244898,0.0124858040362597,6.15104198455811,-0.00854060240089893,142.09299659729,2.0001 -InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.499904245138168,0.0,6.90347480773926,214.020004272461,34.9701538085938,0.380086660385132,5.78361654281616,-0.176708698272705,0.0,-0.218649610877037,138.998779296875,0.0,-64.6228866577148,0.647800028324127,0.092746376991272,35.291,314.575714111328,0.139986217021942,0.0,0.419644832611084,0.0,0.619913339614868,0.0,2.81399989128113,226.7041015625,54.0,0.0881138369441032,0.0,0.0,0.0,4.43758010864258,-0.0356913544237614,87.7053146362305,0.373046219348907,50.8322563171387,6.0,-0.00647038081660867,5.80332088470459,0.00551068084314466,130.960996627808,2.6343 -InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.200101464986801,1.0,2.95173740386963,91.0199966430664,34.9701538085938,0.516758501529694,4.22995662689209,-0.259229719638824,0.0,-0.213093981146812,177.552505493164,1.0,-89.0684661865234,2.15729999542236,0.145522952079773,30.558,292.715423583984,0.193593382835388,0.0,4.65394306182861,0.0,0.483241498470306,2.0,2.02500009536743,166.036437988281,29.0,0.0995632782578468,2.0,0.0,0.0,2.79550909996033,-0.0247477497905493,-11.5160646438599,0.340854078531265,61.0050811767578,3.0,-0.0502453856170177,4.83670091629028,0.0247305855154991,118.949996948242,2.0186 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.334735721349716,2.0,4.28382921218872,88.0299987792969,34.9688529968262,0.537387013435364,4.58799886703491,-0.400917708873749,0.0,-0.344721555709839,176.597183227539,0.0,-131.750381469727,0.0399000011384487,7.44641610594954e-08,30.9118,349.575714111328,0.373371958732605,1.0,0.00159201002679765,0.333333343267441,0.462613016366959,7.0,0.455000013113022,152.024810791016,58.0,0.166302517056465,4.24264049530029,0.0,2.0,2.87496852874756,-0.094686470925808,-24.5723762512207,0.462030112743378,58.0337181091309,1.8,0.0145000005140901,4.76037120819092,0.020989254117012,125.513997077942,1.4406 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.36362025141716,0.0,1.33209192752838,80.0100021362305,15.9979419708252,0.430881679058075,4.25936079025269,-0.266352415084839,0.0,-0.420240730047226,167.141967773438,0.0,-103.319938659668,0.571799993515015,0.0675356984138489,20.5358,116.942230224609,0.159521877765656,1.0,0.326955229043961,0.0,0.569118320941925,2.0,-0.0729999989271164,220.764923095703,24.0,0.10556672513485,0.0,0.0,0.0,3.29224038124084,-0.028407771140337,53.6229438781738,0.638587474822998,64.8355255126953,4.0,-0.0412524342536926,2.93877744674683,0.0137354787439108,64.0429983139038,0.00199999999999995 -InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.142855808138847,1.0,6.90347480773926,140.020004272461,34.9693794250488,0.456384599208832,5.50563192367554,-0.219144850969315,0.0,-0.233947038650513,140.411880493164,0.0,-67.4223861694336,1.22809994220734,0.0203324854373932,33.984,392.147521972656,0.305406183004379,1.0,1.50822961330414,0.5,0.543615400791168,6.0,1.08599996566772,167.249420166016,54.0,0.102226622402668,3.30192732810974,0.0,2.0,3.71223473548889,-0.0610577873885632,26.8375453948975,0.487146615982056,43.1993026733398,1.8,0.00928178243339062,5.31315803527832,0.0059094768948853,121.525997161865,2.0434 -InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.293991476297379,1.0,6.16618537902832,234.009994506836,14.0030784606934,0.341115921735764,6.70153999328613,-0.190891459584236,0.0,-0.255668431520462,108.359451293945,0.0,-60.6389045715332,1.08790004253387,9.794426381049e-10,41.743,541.212829589844,0.311139792203903,1.0,1.1835263967514,1.0,0.658884108066559,10.0,0.874000012874603,209.302230834961,90.0,0.0769540295004845,7.23257064819336,0.0,0.0,4.61642408370972,-0.0387127809226513,100.942771911621,0.456806927919388,34.4216461181641,1.38271604938272,-0.00446117809042335,5.48866558074951,0.00397689174860716,122.105997085571,2.2348 -InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.272414773702621,0.0,8.33209228515625,515.010009765625,15.9949169158936,0.24506887793541,7.83684492111206,-0.185925468802452,0.0,-0.360427260398865,96.2796325683594,0.0,-73.0441055297852,2.20090007781982,0.105165280401707,46.8068,621.145935058594,0.231803759932518,0.0,4.84396076202393,0.333333343267441,0.754931151866913,7.0,2.71799993515015,296.588012695312,99.0,0.0558812282979488,5.65685415267944,,2.0,5.19607067108154,-0.0179858915507793,200.308380126953,0.475043147802353,37.8251495361328,2.5,-0.0117854103446007,7.25661468505859,-0.00129163509700447,136.108996391296,2.6897 -InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.372951656579971,1.0,5.99627590179443,328.029998779297,16.0061416625977,0.219580844044685,6.98710346221924,-0.219516947865486,1.0,-0.378591358661652,75.178352355957,0.0,-75.1564788818359,0.140599995851517,0.0900486335158348,33.126,255.379318237305,0.287765204906464,3.0,0.0197683591395617,0.0,0.780419170856476,3.0,0.474000006914139,267.193725585938,87.0,0.454492509365082,0.965489387512207,0.0,0.0,4.34727907180786,-0.253198981285095,192.015380859375,0.378663122653961,25.7389698028564,8.0,-0.0359141528606415,5.84606504440308,0.155779883265495,120.062996864319,0.586 -InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.188644975423813,1.0,10.0761938095093,234.029998779297,15.9949178695679,0.445252954959869,6.24527072906494,-0.506923019886017,1.0,-0.344705373048782,177.219512939453,0.0,-201.765426635742,-0.0705000013113022,0.080882653594017,40.3119,490.016387939453,0.362277567386627,3.0,0.00497025018557906,2.38110160827637,0.554747045040131,10.0,0.902999997138977,220.800323486328,76.0,0.115811832249165,5.55315780639648,,2.0,3.47761535644531,-0.0546653680503368,43.5808181762695,0.302698880434036,70.5368804931641,1.99111111111111,0.0152388690039515,5.33396482467651,-0.0430179908871651,128.089997291565,1.1522 -InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.309471517801285,0.0,24.4785995483398,814.039978027344,30.973762512207,0.348101317882538,12.8330984115601,-0.447105288505554,0.0,-0.30662602186203,190.390853881836,0.0,-244.540191650391,1.49360001087189,0.0431222170591354,61.0045,601.544189453125,0.253191918134689,3.0,2.23084092140198,0.0,0.651898682117462,6.0,1.45899999141693,356.550079345703,185.0,0.412769913673401,4.14645862579346,,1.0,9.03046989440918,-0.308421969413757,166.159225463867,0.237950250506401,104.132553100586,4.57142857142857,0.188202619552612,9.40397262573242,-0.0927392691373825,211.091996192932,3.4527 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.424629718065262,0.0,4.0,358.010009765625,15.9949159622192,0.156984344124794,5.71775388717651,-0.0833677127957344,0.0,-0.37531965970993,51.8523292541504,0.0,-27.5365695953369,-0.0496999993920326,0.100116282701492,31.357,250.831970214844,0.311990976333618,1.0,0.00247009005397558,0.5,0.843015670776367,0.0,1.78600001335144,278.450225830078,38.0,0.159664884209633,0.0,0.0,0.0,3.36142611503601,-0.0676874592900276,226.597885131836,0.706711530685425,17.1269569396973,6.0,-0.0312090422958136,5.56294870376587,0.0148746417835355,88.0649976730347,1.8198 -InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,1.0,8.32836818695068,251.039993286133,34.9688529968262,,,,1.0,-0.393361181020737,,0.0,,-2.56329989433289,,34.4645,384.123138427734,,2.0,6.57050704956055,0.0,,3.0,0.781000018119812,,-1474836480.0,0.380399882793427,2.00414514541626,0.0,0.0,,-0.199464559555054,,,,3.11111111111111,-0.108492955565453,6.54334783554077,0.192170277237892,130.081996917725,-1.276 -InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.433055579662323,0.0,8.71275329589844,80.0199966430664,34.9701538085938,0.45629945397377,3.29746031761169,-0.165052741765976,0.0,-0.218368798494339,138.268753051758,0.0,-50.0146064758301,1.22379994392395,0.16053681075573,26.057,200.150161743164,0.233025699853897,0.0,1.4976863861084,0.0,0.543700516223907,0.0,2.09800004959106,164.753204345703,24.0,0.0903814658522606,0.0,0.0,0.0,1.99970364570618,-0.0295781865715981,26.4844436645508,0.479308158159256,41.8984680175781,4.0,0.00195493409410119,4.38910722732544,-0.0432625934481621,106.938997268677,1.8541 -InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.192339077591896,0.0,11.3755836486816,135.039993286133,15.9987030029297,0.528136074542999,5.53386926651001,-0.416499197483063,0.0,-0.40559595823288,168.619888305664,0.0,-132.977188110352,-0.506900012493134,1.15136238321156e-08,36.9288,369.583862304688,0.389787763357162,0.0,0.256947606801987,1.0,0.471863895654678,10.0,2.57800006866455,150.653671264648,76.0,0.124826036393642,4.29827976226807,,2.0,3.37683486938477,0.00100652617402375,-17.9662208557129,0.454008400440216,53.8358726501465,1.99111111111111,-0.0434985980391502,5.02032470703125,-0.0589735992252827,134.069996833801,1.8236 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.358835250139236,0.0,4.33209180831909,385.010009765625,16.0059242248535,0.22207073867321,8.3189058303833,-0.116850398480892,1.0,-0.38516029715538,81.8292922973633,0.0,-43.0573844909668,-1.03180003166199,0.075792022049427,34.823,297.102661132812,0.0997271612286568,1.0,1.06461119651794,0.0,0.777929246425629,1.0,2.14499998092651,286.653717041016,65.0,0.121041655540466,1.80720400810242,0.0,0.0,6.85877799987793,-0.0234891343861818,204.824417114258,0.569150924682617,30.152702331543,7.2,-0.0351925380527973,5.73667526245117,-0.00172985868994147,100.0759973526,2.1557 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.309560060501099,0.0,5.90347480773926,88.0199966430664,34.9701538085938,0.58141428232193,4.59807682037354,-0.259115099906921,0.0,-0.17264024913311,222.066452026367,0.0,-98.966911315918,2.14079999923706,2.38675329500282e-10,36.462,465.98779296875,0.472635418176651,0.0,4.58302450180054,1.0,0.418585747480392,6.0,1.97000002861023,159.875427246094,54.0,0.0556336343288422,4.29827976226807,0.0,2.0,2.4248628616333,-0.0115326186642051,-62.191032409668,0.286732971668243,84.8164749145508,1.48760330578512,-0.0274435672909021,5.57718801498413,0.0115326186642051,142.971996307373,2.9934 -InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.533290147781372,0.0,1.33209192752838,176.009994506836,15.9979419708252,0.178954407572746,4.71369218826294,-0.0975175648927689,0.0,-0.421714127063751,60.5217590332031,0.0,-32.9801025390625,-0.973399996757507,0.0886454507708549,21.9938,136.439117431641,0.139788955450058,1.0,0.947507560253143,0.0,0.821045577526093,0.0,0.851000010967255,277.674774169922,24.0,0.0834003686904907,0.0,0.0,0.0,3.63692283630371,-0.0336307398974895,217.153015136719,0.726159512996674,20.4682483673096,4.0,-0.00744548672810197,3.5685338973999,-0.000602977932430804,64.0429983139038,0.7788 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.281272888183594,1.0,9.87730598449707,166.029998779297,15.9987030029297,0.464832752943039,6.08017206192017,-0.509757041931152,0.0,-0.38562023639679,168.258697509766,1.0,-184.520263671875,-0.110799998044968,3.45503359255872e-09,35.1591,415.324676513672,0.339311063289642,1.0,0.0122766401618719,1.65096366405487,0.535167217254639,10.0,0.697000026702881,193.718154907227,84.0,0.253882646560669,7.30836629867554,,3.0,4.01710224151611,-0.0735588893294334,25.4594593048096,0.328806936740875,60.9057579040527,1.99111111111111,0.0026200816500932,5.11207675933838,-0.107116654515266,132.073996543884,0.9103 -InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.337523192167282,0.0,1.0,195.009994506836,15.9949159622192,0.250636130571365,4.87787246704102,-0.104296021163464,1.0,-0.299207359552383,76.8205108642578,0.0,-31.9669570922852,-0.0916000008583069,0.152086600661278,25.589,186.413360595703,0.155696868896484,1.0,0.00839055981487036,0.0,0.749363899230957,1.0,0.690999984741211,229.681640625,29.0,0.119878880679607,2.0,0.0,0.0,3.37654399871826,-0.0240364763885736,152.861129760742,0.718996107578278,23.5456523895264,3.0,-0.0320155173540115,4.32246208190918,-0.00395995611324906,76.0539979934692,1.3755 -InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.410553574562073,0.0,14.9445676803589,685.039978027344,34.9693794250488,0.247771799564362,11.1783494949341,-0.311768770217896,1.0,-0.325788140296936,128.070556640625,0.0,-161.149887084961,-0.365799993276596,0.0669307112693787,53.6088,627.424743652344,0.165105015039444,3.0,0.133809641003609,0.5,0.752228200435638,4.0,2.95799994468689,388.818603515625,178.0,0.351793944835663,5.20517730712891,0.0,0.0,8.58457374572754,-0.274591863155365,260.748046875,0.258839070796967,66.1982803344727,4.6875,0.142489314079285,8.46366691589355,0.000657619850244373,189.556995391846,2.4885 -InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.165129348635674,1.0,7.35305213928223,124.019996643066,19.0001335144043,0.437256246805191,5.32747364044189,-0.305203884840012,0.0,-0.297297269105911,139.205535888672,1.0,-97.165153503418,0.92519998550415,1.33559183268517e-06,31.7875,344.71826171875,0.367219775915146,1.0,0.855995059013367,1.0,0.562743782997131,8.0,0.757000029087067,179.15592956543,67.0,0.204925790429115,5.67623996734619,,2.0,3.37111282348633,-0.0650073140859604,39.9503898620605,0.425883561372757,44.3176803588867,1.70414201183432,-0.0019402407342568,4.67296409606934,-0.0848665088415146,119.073996543884,1.6382 -InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.376192599534988,0.0,13.1661853790283,1664.01000976562,14.0030822753906,0.306710720062256,28.5170993804932,-0.328187167644501,0.0,-0.302499800920486,224.674011230469,0.0,-240.40608215332,-2.17919993400574,0.0343960821628571,77.1684,937.443603515625,0.0877546295523643,1.0,4.7489128112793,0.333333343267441,0.693289279937744,7.0,5.94299983978271,507.853363037109,363.0,0.0165861845016479,7.09404230117798,0.0,2.0,25.0337162017822,-0.00550848431885242,283.179351806641,0.282651275396347,164.579864501953,7.84,-0.00387956574559212,11.2507123947144,-0.00030823505949229,206.182994842529,4.952 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.403480261564255,2.0,6.66418409347534,328.019989013672,15.9959182739258,0.248825252056122,7.92715406417847,-0.19179829955101,2.0,-0.309329837560654,91.3279647827148,0.0,-70.3969879150391,1.11500000953674,0.0852370634675026,36.042,343.741729736328,0.197438552975655,2.0,1.24322497844696,1.65096366405487,0.751174747943878,5.0,1.59700000286102,275.708587646484,63.0,0.263841599225998,0.0,0.0,0.0,5.68634080886841,-0.178885534405708,184.380630493164,0.401249706745148,33.5207023620605,4.5,0.0834374949336052,6.10095357894897,-0.0292562339454889,116.074996948242,1.5141 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.222221374511719,0.0,2.0,268.0,12.1101140975952,0.298782199621201,5.93530750274658,-0.123743303120136,0.0,-0.153572678565979,96.4844589233398,0.0,-39.9598960876465,2.29620003700256,0.0293883234262466,35.916,399.649078369141,0.416945338249207,0.0,5.27253437042236,1.0,0.701217830181122,6.0,2.8659999370575,226.441284179688,54.0,0.00321694766171277,4.29827976226807,,2.0,3.28618001937866,-0.000674050883390009,129.956817626953,0.148478701710701,31.1573181152344,1.48760330578512,-0.00158949161414057,5.30940103530884,0.000674050883390009,96.0879974365234,2.3034 -InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.384952396154404,1.0,6.16618537902832,351.010009765625,14.0030784606934,0.309229224920273,8.10228538513184,-0.227162480354309,0.0,-0.284654825925827,117.450927734375,1.0,-86.2804718017578,1.25530004501343,0.0906367301940918,45.1287,497.681640625,0.207537084817886,1.0,1.57577812671661,0.0,0.690770745277405,7.0,1.61300003528595,262.367401123047,107.0,0.052810862660408,3.79983568191528,,1.0,5.68639612197876,-0.0317377857863903,144.916473388672,0.3874451816082,44.6100158691406,3.11111111111111,0.00261268648318946,5.87831497192383,0.00293505005538464,122.105997085571,2.2845 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.492841571569443,0.0,19.3249225616455,690.039978027344,15.9969244003296,0.241231054067612,11.4183282852173,-0.345301479101181,1.0,-0.340509951114655,115.530754089355,0.0,-165.372329711914,0.643100023269653,0.0704102888703346,58.8218,714.447998046875,0.377121239900589,2.0,0.413577616214752,2.52506470680237,0.758768916130066,11.0,2.27300000190735,363.390808105469,181.0,0.423531085252762,5.91147565841675,,2.0,6.30826616287231,-0.318206131458282,247.860046386719,0.237805634737015,55.3301696777344,4.57142857142857,0.129867836833,9.09767532348633,0.0344964899122715,194.124995231628,2.3964 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.387688934803009,0.0,6.33209180831909,639.010009765625,16.0059261322021,0.149214565753937,11.1331796646118,-0.094405084848404,1.0,-0.385162055492401,60.1675796508789,0.0,-38.0668296813965,-1.60780000686646,0.0546959191560745,44.057,412.594848632812,0.132302463054657,1.0,2.58502078056335,0.0,0.850785434246063,1.0,3.28299999237061,343.061004638672,111.0,0.121041655540466,2.00414514541626,0.0,0.0,9.05129337310791,-0.0234891343861818,282.893432617188,0.473349720239639,24.261287689209,9.14285714285714,-0.0351925380527973,7.15088891983032,-0.00172985868994147,124.097996711731,2.9359 -InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.103044092655182,0.0,4.74797058105469,217.020004272461,18.9984035491943,0.383996814489365,6.4235200881958,-0.246271014213562,0.0,-0.291520714759827,142.120910644531,0.0,-91.1472625732422,0.54830002784729,0.0176792647689581,35.9467,379.875885009766,0.267460703849792,1.0,0.300632894039154,0.333333343267441,0.616003155708313,7.0,0.902999997138977,227.988677978516,77.0,0.116166800260544,5.65685415267944,0.0,2.0,4.59191751480103,-0.0490492470562458,85.8677749633789,0.454501152038574,52.6003112792969,2.0,-0.00414477195590734,5.18736553192139,-0.00657655717805028,117.081996917725,1.8674 -InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.592561662197113,0.0,5.33209180831909,604.010009765625,15.9979429244995,0.103323571383953,12.1876277923584,-0.0782856866717339,0.0,-0.421719342470169,41.2246971130371,0.0,-31.2349243164062,-2.12540006637573,0.0379880927503109,40.4618,358.569061279297,0.0624313876032829,1.0,4.51732492446899,0.0,0.896676421165466,0.0,3.12700009346008,357.761688232422,96.0,0.0834003686904907,0.0,0.0,0.0,10.9637517929077,-0.0336307436227798,316.536987304688,0.52226310968399,16.4480934143066,8.0,-0.00744553282856941,6.3969612121582,-0.000603174732532352,112.086997032166,2.3392 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.125000029802322,0.0,19.7346210479736,124.040000915527,19.0012531280518,0.611642181873322,6.16709041595459,-0.592045485973358,0.0,-0.256286203861237,235.445617675781,0.0,-227.902084350586,2.14499998092651,0.0233043320477009,36.159,447.053955078125,0.393085211515427,1.0,4.60102510452271,1.0,0.388357847929001,8.0,1.75899994373322,149.494522094727,98.0,0.36079615354538,5.67623996734619,,2.0,3.59917831420898,-0.192348569631577,-85.9510955810547,0.264708876609802,90.6324691772461,2.49307479224377,0.0727537870407104,5.89050817489624,0.00242996960878372,167.088994979858,2.57708 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.461626708507538,0.0,7.0,486.0,12.1101551055908,0.21936322748661,8.55985832214355,-0.112327255308628,0.0,-0.156960904598236,90.1318359375,0.0,-46.1529579162598,1.62600004673004,0.0783624351024628,45.198,543.285034179688,0.254090785980225,0.0,2.64387607574463,0.5,0.780636787414551,6.0,3.79399991035461,320.747589111328,90.0,0.0024793182965368,7.41257619857788,,2.0,5.7141056060791,-0.000390237284591421,230.615737915039,0.119644358754158,37.0333137512207,2.28571428571429,-0.000219105917494744,6.72361469268799,-0.00111130869481713,120.109996795654,2.8114 -InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.289224833250046,0.0,17.5679664611816,72.0299987792969,34.9710578918457,0.646390318870544,4.87676906585693,-0.301007896661758,0.0,-0.178206905722618,280.544464111328,0.0,-130.642578125,2.50950002670288,7.60535079358249e-10,41.472,593.140625,0.453605353832245,0.0,6.2975902557373,1.65096366405487,0.353609681129456,6.0,2.54699993133545,153.47265625,67.0,0.0826748162508011,5.85380077362061,0.0,3.0,2.66464066505432,-0.0155770406126976,-127.071792602539,0.279885351657867,121.761093139648,1.70414201183432,-0.0213967654854059,6.6337308883667,-0.00940181501209736,178.424995422363,3.6468 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.516423761844635,0.0,10.1661853790283,566.010009765625,14.0030794143677,0.212525740265846,7.93281555175781,-0.138080954551697,0.0,-0.275125682353973,80.1826705932617,0.0,-52.0958061218262,1.67519998550415,0.0851375609636307,50.003,606.977294921875,0.316605687141418,1.0,2.80629515647888,0.0,0.787474274635315,7.0,2.40700006484985,297.101867675781,101.0,0.0776544511318207,4.02643537521362,1.0,1.0,4.74586057662964,-0.0440445952117443,216.919189453125,0.423399031162262,30.2516822814941,2.5,-0.00365963554941118,7.24817848205566,0.00728225754573941,134.116996765137,2.5328 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.103639535605907,0.0,3.16618514060974,233.009994506836,14.003077507019,0.331097900867462,6.31055974960327,-0.19000843167305,0.0,-0.29151451587677,115.046501159668,0.0,-66.0221786499023,0.638499975204468,0.0179973058402538,35.9887,367.6083984375,0.269591897726059,1.0,0.407682240009308,0.0,0.668902099132538,7.0,0.998000025749207,232.423233032227,60.0,0.0523485392332077,3.04182171821594,,1.0,4.49571084976196,-0.0301160998642445,117.376739501953,0.50793445110321,39.9751777648926,1.8,0.00124404509551823,4.88675117492676,0.00247051776386797,98.0839977264404,1.7283 -InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.445142358541489,0.0,5.43865299224854,154.020004272461,16.0060234069824,0.340952187776566,5.11835479736328,-0.207501038908958,2.0,-0.383721083402634,98.575439453125,0.0,-59.9922981262207,-0.47299998998642,0.131068304181099,25.979,206.188735961914,0.152018457651138,2.0,0.223728999495506,0.5,0.659047842025757,1.0,0.231000006198883,190.542633056641,38.0,0.254677981138229,2.0,0.0,0.0,3.66941618919373,-0.0295709408819675,91.9671936035156,0.491292715072632,28.4999408721924,6.0,-0.0769086703658104,4.52360343933105,-0.0708061456680298,92.0529975891113,0.5545 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.237133964896202,0.0,7.66073846817017,166.039993286133,16.0168724060059,0.547976493835449,6.3605260848999,-0.383379966020584,0.0,-0.32289645075798,206.51091003418,0.0,-144.480911254883,-0.796500027179718,0.00100348214618862,39.6764,397.485626220703,0.278506636619568,1.0,0.634412229061127,0.333333343267441,0.452023506164551,10.0,1.65299999713898,170.349975585938,88.0,0.0728546679019928,5.65685415267944,,2.0,4.58269453048706,-0.00299472757615149,-36.1609268188477,0.43228867650032,77.8258819580078,2.28571428571429,-0.0114830313250422,5.15046167373657,-0.00538881402462721,132.077997207642,1.7002 -InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.361950933933258,0.0,3.16618514060974,399.010009765625,14.0090990066528,0.1747787296772,7.7785382270813,-0.105550184845924,0.0,-0.363881945610046,67.9003219604492,0.0,-41.0055122375488,-1.83899998664856,0.0774695724248886,34.0311,266.808227539062,0.10675036162138,1.0,3.38192105293274,0.0,0.825221240520477,0.0,1.92200005054474,320.592712402344,54.0,0.0296331718564034,0.0,0.0,0.0,6.34557676315308,-0.0120891109108925,252.692398071289,0.546405911445618,26.3788032531738,6.0,-0.00252518872730434,5.11288404464722,-0.000196016044355929,86.072998046875,0.8086 -InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.490684509277344,2.0,41.9925537109375,2454.02001953125,15.9982643127441,0.423173248767853,23.9232597351074,-0.611439943313599,2.0,-0.350782364606857,340.248870849609,2.0,-491.623077392578,1.96809995174408,0.0882728919386864,87.5935,1986.7763671875,0.105779826641083,2.0,3.8734176158905,2.40685200691223,0.576826751232147,3.0,6.31599998474121,463.792633056641,352.0,0.194829627871513,12.8106775283813,0.0,0.0,19.2808856964111,-0.0969144254922867,123.543769836426,0.229145035147667,273.57421875,2.51239669421488,0.0143301393836737,14.3217172622681,-0.00477427337318659,272.217992782593,3.8715 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.257177621126175,0.0,47.624584197998,64.0599975585938,34.9720077514648,0.746355354785919,6.03781223297119,-0.904954135417938,0.0,-0.356735676527023,312.8154296875,0.0,-379.287963867188,1.75199997425079,2.01161975965647e-09,49.8116,879.179260253906,0.486136019229889,0.0,3.06950402259827,9.1254653930664,0.253644645214081,8.0,3.39100003242493,106.308547973633,102.0,0.26345294713974,0.0,0.0,6.0,3.10261416435242,-0.0026102380361408,-206.506881713867,0.293390810489655,131.108444213867,1.5625,-0.131546303629875,8.4300012588501,-0.06011813133955,245.875993728638,3.7114 -InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,0.0,15.3323707580566,1086.02001953125,34.9688529968262,,,,0.0,-0.343211859464645,,0.0,,,,62.0294,916.628662109375,,0.0,,0.0,,6.0,4.56099987030029,,-2064771072.0,0.111471682786942,4.73470640182495,0.0,1.0,,-0.0701149702072144,,,,3.27272727272727,0.000750403909478337,10.9222850799561,0.0113037824630737,170.149995803833,3.0631 -InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.422759681940079,0.0,0.0,282.0,12.1001043319702,0.164783909916878,4.0491943359375,-0.0571323372423649,0.0,-0.131820812821388,48.5252685546875,2.0,-16.8242282867432,0.429199993610382,0.278096348047256,29.971,382.605682373047,0.340163677930832,0.0,0.184212639927864,0.5,0.835216104984283,2.0,2.99699997901917,245.952926635742,40.0,0.00297404243610799,7.57858276367188,0.0,0.0,1.54573917388916,0.00018538095173426,197.427658081055,0.243879184126854,14.2896337509155,0.489795918367347,-0.00139288359787315,4.43072128295898,-0.000279518630122766,84.076997756958,1.9725 -InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.621598184108734,0.0,3.0,358.010009765625,31.9720706939697,0.244819700717926,8.00587177276611,-0.097438558936119,0.0,-0.166103795170784,107.625434875488,0.0,-42.8350639343262,0.140400007367134,0.0938472747802734,37.907,382.405700683594,0.121091246604919,0.0,0.0197121594101191,0.0,0.755180299282074,0.0,2.74300003051758,331.985565185547,54.0,0.0265687238425016,0.0,0.0,0.0,6.28510141372681,-0.0147826205939054,224.360137939453,0.405542314052582,47.3133277893066,6.0,0.000153306478750892,6.05317211151123,0.0010801957687363,104.132999420166,2.5396 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.363599747419357,1.0,0.0,80.0199966430664,16.0060234069824,0.216284543275833,4.23104858398438,-0.12659364938736,1.0,-0.339917063713074,67.8081741333008,0.0,-39.688850402832,0.0210999995470047,0.0682346299290657,17.69,96.6699295043945,0.134206965565681,2.0,0.000445209996541962,0.0,0.783715426921844,3.0,0.24099999666214,245.70556640625,19.0,0.279182076454163,0.0,0.0,0.0,3.37450838088989,-0.17918872833252,177.897384643555,0.545291900634766,21.2587947845459,4.0,0.0687391087412834,3.31649661064148,-0.0291414204984903,68.0309982299805,0.1793 -InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.272726088762283,0.0,6.66418409347534,394.010009765625,15.9949169158936,0.271213442087173,7.6426100730896,-0.182202056050301,0.0,-0.35987377166748,100.542045593262,0.0,-67.5444641113281,2.17950010299683,0.0280603505671024,42.3178,540.327697753906,0.338755011558533,0.0,4.75022029876709,3.96540641784668,0.728786587715149,7.0,1.70000004768372,270.169830322266,76.0,0.0553658790886402,4.29827976226807,,4.0,4.83918333053589,-0.0235875025391579,169.627792358398,0.535645842552185,37.2721290588379,1.55017301038062,0.00337889976799488,6.6019139289856,-0.00384702370502055,124.097996711731,2.3174 -InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.301511943340302,0.0,2.33209204673767,139.009994506836,15.9979419708252,0.429171323776245,4.30266714096069,-0.280222356319427,0.0,-0.417025774717331,151.024505615234,0.0,-98.6096725463867,0.367900013923645,0.181583851575851,25.1308,175.262023925781,0.256118595600128,1.0,0.135350406169891,0.0,0.570828676223755,2.0,0.386999994516373,200.873428344727,31.0,0.096297264099121,1.41421353816986,0.0,0.0,2.41937899589539,-0.0196815580129623,49.8489265441895,0.600044727325439,53.1452140808105,5.33333333333333,-0.0427490584552288,3.80902099609375,0.0116288773715496,76.0539979934692,0.3905 -InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.504308342933655,1.0,1.33209192752838,195.009994506836,16.0059242248535,0.275322943925858,4.10312032699585,-0.129408568143845,0.0,-0.388802200555801,81.6845245361328,1.0,-38.393741607666,-0.134299993515015,0.204387307167053,25.519,192.821578979492,0.308447003364563,1.0,0.0180364903062582,0.0,0.72467702627182,1.0,1.44900000095367,215.001693725586,29.0,0.130912289023399,2.0,0.0,0.0,1.99889945983887,-0.0452584512531757,133.317169189453,0.643676042556763,24.2346744537354,3.0,-0.0154173374176025,4.27005577087402,-0.00464056432247162,76.0539979934692,1.2314 -InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.246085867285728,1.0,12.4911079406738,192.050003051758,16.0169315338135,0.486177921295166,7.74414730072021,-0.463487654924393,1.0,-0.28025895357132,212.902038574219,0.0,-202.965744018555,-0.681400001049042,0.00471309572458267,43.7819,1110.07092285156,0.230243295431137,2.0,0.464305967092514,1.31037068367004,0.513822078704834,12.0,1.19200003147125,225.007675170898,126.0,0.207957476377487,7.06555128097534,,2.0,5.92461013793945,-0.0715242400765419,12.1056365966797,0.28859880566597,93.2318649291992,2.77777777777778,-0.011150180362165,10.6138029098511,0.00520370295271277,160.087996482849,1.2169 -InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.34594663977623,0.0,4.16618537902832,328.010009765625,14.0030784606934,0.24137082695961,7.57430982589722,-0.155650734901428,0.0,-0.302470207214355,83.0233306884766,0.0,-53.5385398864746,0.317999988794327,0.0579894222319126,40.2324,453.406677246094,0.191585898399353,1.0,0.101124003529549,0.333333343267441,0.758629202842712,7.0,1.39100003242493,260.942565917969,77.0,0.0165899656713009,6.59753942489624,,2.0,5.68394899368286,-0.00550119625404477,177.919219970703,0.469004660844803,28.5571918487549,2.0,-0.00389638892374933,5.59385824203491,-0.000302788190310821,110.094997406006,1.8312 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.362740844488144,0.0,3.33209204673767,282.010009765625,15.9979429244995,0.217658549547195,6.62627220153809,-0.148240566253662,0.0,-0.421240419149399,82.1887283325195,2.0,-55.9762229919434,-0.505599975585938,0.103399440646172,31.1338,251.791549682617,0.149229943752289,1.0,0.255631357431412,0.0,0.782341420650482,2.0,1.47300004959106,295.415222167969,54.0,0.0898816660046577,0.0,0.0,0.0,4.95228099822998,-0.0312512777745724,213.226486206055,0.580548107624054,31.0347881317139,6.0,-0.0216246005147696,4.7232346534729,0.00188035704195499,88.0649976730347,1.335 -InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.401224613189697,0.0,46.1238098144531,850.070007324219,34.9688529968262,0.342324107885361,15.4775886535645,-0.410162150859833,0.0,-0.322603493928909,228.385559082031,0.0,-273.644500732422,3.98539996147156,0.153208449482918,87.53,1418.84057617188,0.232389405369759,2.0,15.8834133148193,0.333333343267441,0.657675921916962,6.0,4.23000001907349,438.776245117188,307.0,0.341792225837708,5.51069116592407,,2.0,9.50946426391602,-0.258440911769867,210.390670776367,0.268412441015244,152.3701171875,6.144,0.201358571648598,14.3969869613647,-0.194342568516731,326.746999740601,6.0709 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.221148177981377,0.0,1.33209192752838,127.01000213623,15.9949159622192,0.483915477991104,4.58362674713135,-0.292901754379272,0.0,-0.360415607690811,187.924194335938,0.0,-113.745750427246,0.840300023555756,2.03196215409207e-09,28.1068,270.770050048828,0.415242850780487,0.0,0.706104099750519,0.0,0.516084551811218,7.0,0.94599997997284,200.416763305664,45.0,0.0549920089542866,3.04182171821594,,1.0,2.68030834197998,-0.0175801925361156,12.4925680160522,0.595431268215179,72.9786605834961,1.5,-0.00918847601860762,3.83396482467651,-0.000699272553902119,88.0649976730347,1.3922 -InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.383843272924423,1.0,13.3320922851562,1441.01000976562,15.9949188232422,0.26092517375946,13.7514667510986,-0.299105376005173,2.0,-0.385509252548218,154.07633972168,3.0,-176.62174987793,3.7014000415802,0.0913789868354797,72.4768,919.804077148438,0.193819418549538,1.0,13.7003622055054,0.25,0.73907482624054,2.0,4.28999996185303,436.423767089844,254.0,0.0848287791013718,4.95931768417358,0.0,0.0,9.82957077026367,-0.022271515801549,282.347442626953,0.336263597011566,90.9820938110352,9.953125,-0.0212020892649889,11.2147979736328,-0.00853828620165586,196.163994789124,4.3963 -InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.433602780103683,0.0,24.3286151885986,884.049987792969,,0.380032330751419,11.1673917770386,-0.475215703248978,0.0,,190.168212890625,0.0,-237.797988891602,2.97769999504089,0.118562385439873,62.0055,,0.209841266274452,4.0,8.86669731140137,0.25,0.619967639446259,6.0,3.79500007629395,310.231872558594,255.0,0.350620776414871,7.61336517333984,0.0,1.0,7.4999794960022,-0.186299592256546,120.063659667969,0.237717106938362,95.1601943969727,4.0,0.0318580716848373,,-0.125697672367096,238.202996253967,1.5718 -InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.301774501800537,2.0,0.0,195.0,12.1100749969482,0.27610445022583,4.98104953765869,-0.105321153998375,2.0,-0.157858908176422,83.3389282226562,0.0,-31.7899684906006,2.30780005455017,0.0817096680402756,29.628,265.777587890625,0.372702658176422,0.0,5.32594060897827,1.0,0.72389554977417,4.0,2.74000000953674,218.499465942383,24.0,0.00322314188815653,0.0,0.0,0.0,2.71759939193726,-0.000661304569803178,135.160537719727,0.250435680150986,25.1548881530762,3.0,-0.00161157094407827,4.41421365737915,0.000661304569803178,72.0659980773926,2.1386 -InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.361479014158249,0.0,0.0,195.020004272461,15.9949159622192,0.206674098968506,4.03526639938354,-0.144904404878616,0.0,-0.36397385597229,61.7985229492188,0.0,-43.328498840332,-0.556500017642975,0.128551125526428,21.24,207.107940673828,0.280657261610031,2.0,0.30969226360321,0.0,0.793325901031494,0.0,0.0209999997168779,237.215835571289,29.0,0.239799708127975,1.41421353816986,0.0,0.0,2.38400149345398,-0.177006289362907,175.41731262207,0.51909738779068,18.478645324707,0.979591836734694,0.0592698305845261,3.8998122215271,-0.00216339901089668,78.0499982833862,0.983 -InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.405370086431503,0.0,29.649133682251,1422.05004882812,15.9992923736572,0.121348194777966,20.8321361541748,-0.221824944019318,0.0,-0.383938848972321,74.9970321655273,0.0,-137.094848632812,-1.01339995861053,0.0465425327420235,75.2214,978.4990234375,0.183659732341766,2.0,1.02697956562042,3.53277564048767,0.878651797771454,9.0,1.1710000038147,543.03466796875,347.0,0.708250761032104,7.54479265213013,0.0,4.0,16.0365314483643,-0.404155343770981,468.037658691406,0.209955886006355,46.3505439758301,5.47919143876338,-0.0678271874785423,12.1161212921143,0.195240318775177,246.156993865967,0.812299999999999 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.169334128499031,1.0,10.1587371826172,146.039993286133,16.0169315338135,0.525894582271576,6.61599731445312,-0.374085426330566,0.0,-0.302195161581039,191.962585449219,1.0,-136.549057006836,-0.238999992609024,1.1511381217133e-06,40.6515,428.495727539062,0.272241443395615,1.0,0.0571210011839867,0.333333343267441,0.474105417728424,11.0,2.33400011062622,173.058456420898,113.0,0.194561034440994,6.59753942489624,,2.0,4.81484127044678,-0.0550956837832928,-18.904125213623,0.4180548787117,70.0703811645508,2.5,-0.0229310318827629,5.55870962142944,0.00309319095686078,146.080996513367,1.9305 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.33853006362915,0.0,3.0,268.0,12.1500825881958,0.281264692544937,6.27103662490845,-0.124125681817532,0.0,-0.210048526525497,93.8427734375,0.0,-41.4140090942383,1.51470005512238,0.0705824196338654,35.82,380.579162597656,0.243644326925278,0.0,2.2943160533905,0.0,0.718735337257385,6.0,2.93799996376038,239.803009033203,60.0,0.00121357454918325,3.96540641784668,,1.0,4.30050945281982,-0.000279268540907651,145.960220336914,0.139904662966728,31.310245513916,1.8,-0.000278649618849158,5.09385824203491,-4.63812102680095e-05,96.0879974365234,2.249 -InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.362740844488144,0.0,3.33209204673767,282.010009765625,15.9979429244995,0.217658549547195,6.62627220153809,-0.148240566253662,0.0,-0.421240419149399,82.1887283325195,2.0,-55.9762229919434,-0.505599975585938,0.103399440646172,31.1338,251.791549682617,0.149229943752289,1.0,0.255631357431412,0.0,0.782341420650482,2.0,1.47300004959106,295.415222167969,54.0,0.0898816660046577,0.0,0.0,0.0,4.95228099822998,-0.0312512777745724,213.226486206055,0.580548107624054,31.0347881317139,6.0,-0.0216246005147696,4.7232346534729,0.00188035704195499,88.0649976730347,1.335 -InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,0.0,7.90347480773926,369.029998779297,34.9698524475098,,,,0.0,-0.331501364707947,,0.0,,0.227899998426437,,35.1369,409.889038085938,,1.0,0.0519384108483791,0.0,,0.0,1.84599995613098,,-1179869184.0,0.141942262649536,0.0,1.0,0.0,,-0.0716133192181587,,,,1.8,-0.044579342007637,7.04849243164062,0.0684031695127487,121.525997161865,1.4731 -InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.490241765975952,0.0,0.0,149.020004272461,15.9949159622192,0.287696003913879,3.4515426158905,-0.217800870537758,0.0,-0.391493380069733,97.4234085083008,0.0,-73.7545928955078,-1.19770002365112,0.238431707024574,21.5699,135.562606811523,0.258136630058289,2.0,1.43448531627655,0.0,0.712303996086121,0.0,-0.814999997615814,241.209747314453,19.0,0.11703085154295,1.0,0.0,0.0,1.73761582374573,-0.0255871210247278,143.786346435547,0.517098367214203,32.990795135498,4.0,-0.0567383207380772,3.30902099609375,0.0238100159913301,66.0389986038208,-1.3909 -InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.363630950450897,0.0,4.0,385.0,12.1101140975952,0.212528854608536,8.42813110351562,-0.096197061240673,2.0,-0.170885667204857,81.0431747436523,2.0,-36.6826210021973,3.11240005493164,0.0338916592299938,38.862,387.452789306641,0.224630087614059,0.0,9.68703365325928,0.333333343267441,0.787471115589142,4.0,3.12800002098083,300.28466796875,56.0,0.00670999940484762,2.82842707633972,0.0,0.0,6.24927616119385,-0.00372301391325891,219.241500854492,0.1672582924366,30.9040203094482,7.2,0.00121886190026999,6.154700756073,0.000971426081378013,96.0879974365234,2.9188 -InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.205701306462288,0.0,16.4316291809082,106.040000915527,34.9698524475098,0.571670472621918,5.52965879440308,-0.55781227350235,0.0,-0.382145196199417,245.320404052734,0.0,-239.373458862305,1.01460003852844,9.90589277272136e-10,39.7916,558.199890136719,0.423412054777145,0.0,1.02941310405731,3.30192732810974,0.428329527378082,8.0,2.23699998855591,183.808624267578,80.0,0.181664764881134,5.65685415267944,0.0,4.0,3.18833446502686,-0.0240414384752512,-61.5117721557617,0.366105407476425,105.274108886719,1.75,-0.0577391237020493,6.31691455841064,-0.0239803940057755,174.969995498657,2.4046 -InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.405632793903351,0.0,7.33237028121948,439.010009765625,14.0030784606934,0.226501539349556,8.45515060424805,-0.144257351756096,0.0,-0.288695514202118,84.6305160522461,0.0,-53.9006233215332,1.33529996871948,0.0603358447551727,45.3427,519.255737304688,0.26910862326622,1.0,1.78302609920502,0.5,0.773498475551605,7.0,1.81299996376038,289.011596679688,92.0,0.0506902299821377,5.67623996734619,,2.0,5.66964769363403,-0.025633567944169,204.381088256836,0.453236699104309,31.621524810791,2.6508875739645,-0.00412892922759056,6.51650762557983,0.0080105010420084,122.105997085571,2.4268 -InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.444920510053635,2.0,17.9925518035889,1543.0400390625,15.9979286193848,0.181765899062157,11.9696254730225,-0.28083148598671,2.0,-0.31689265370369,93.9726791381836,0.0,-145.189422607422,-1.13520002365112,0.147543668746948,70.202,746.705932617188,0.414562851190567,4.0,1.28867900371552,0.111111111938953,0.818234086036682,3.0,3.76999998092651,423.025695800781,388.0,0.53695148229599,5.08435297012329,0.0,0.0,5.24142074584961,-0.333634793758392,329.053009033203,0.204458981752396,48.5837211608887,13.2871972318339,0.117190361022949,11.7040605545044,-0.0435490682721138,232.149993896484,3.2334 -InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.28571429848671,0.0,1.35998809337616,16.0200004577637,14.0499820709229,0.438112258911133,2.68169260025024,-0.229086324572563,0.0,-0.432044297456741,125.40845489502,0.0,-65.5753402709961,0.10419999808073,0.0852483808994293,15.843,88.4239807128906,0.26543790102005,2.0,0.0108576398342848,0.0,0.561887741088867,2.0,-0.657000005245209,160.838836669922,24.0,0.231628805398941,0.0,0.0,0.0,1.74125981330872,-0.0080125154927373,35.4303894042969,0.5,35.8978309631348,4.0,-0.100561283528805,2.60153388977051,-0.0751581862568855,64.0469989776611,0.42366 -InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.373441427946091,0.0,5.66418409347534,619.010009765625,15.9949169158936,0.15041483938694,5.27166414260864,-0.0884205102920532,1.0,-0.298583328723907,54.1142768859863,0.0,-31.8107719421387,-0.853399991989136,0.31791615486145,42.052,735.814514160156,0.334464699029922,1.0,0.728291571140289,5.29611921310425,0.849585175514221,2.0,1.84200000762939,305.652618408203,101.0,0.117957569658756,13.6409406661987,0.0,0.0,1.83253133296967,-0.025341572239995,251.538345336914,0.507873058319092,19.4685249328613,0.816326530612245,-0.0262378212064505,6.75318336486816,-0.00696497270837426,136.108996391296,2.0116 -InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.167884305119514,0.0,12.8885631561279,106.040000915527,34.9688529968262,0.573885321617126,5.52674674987793,-0.296391040086746,0.0,-0.275389701128006,217.477279663086,0.0,-112.31916809082,0.697700023651123,1.16273895400809e-07,40.274,441.793731689453,0.375511467456818,0.0,0.486785292625427,0.5,0.426114678382874,9.0,2.77900004386902,161.478713989258,80.0,0.0840796306729317,5.11154460906982,,2.0,3.45138931274414,-0.00257960730232298,-55.9985694885254,0.252347499132156,82.414321899414,2.28571428571429,-0.00837613362818956,5.70700454711914,-0.0256409123539925,153.523996353149,2.7714 -InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.230084508657455,0.0,14.0547485351562,146.050003051758,34.9688529968262,0.583208978176117,6.57537698745728,-0.441863149404526,0.0,-0.321188002824783,230.390640258789,0.0,-174.553451538086,-0.0522000007331371,0.000910101400222629,44.6864,527.329528808594,0.292821317911148,1.0,0.00272484007291496,1.65096366405487,0.416791051626205,10.0,1.74899995326996,164.648971557617,99.0,0.103906683623791,5.85380077362061,,3.0,4.64398241043091,-0.00255766417831182,-65.7416687011719,0.397027879953384,91.0134353637695,2.21453287197232,-0.0188367776572704,6.20700454711914,-0.0094991372898221,167.530996322632,2.3536 -InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.222222208976746,1.0,0.0,52.0200004577637,16.0009708404541,0.301502168178558,3.53597283363342,-0.133734405040741,0.0,-0.332933604717255,74.3411865234375,1.0,-32.9748001098633,-0.140599995851517,0.0493548400700092,15.9525,73.0121459960938,0.143983229994774,0.0,0.0197683591395617,0.0,0.698497831821442,3.0,0.577000021934509,172.228134155273,14.0,0.0278645977377892,0.0,0.0,0.0,2.85233473777771,0.0015789350727573,97.8869476318359,0.601848840713501,18.3302555084229,4.0,-0.0120510468259454,2.47177743911743,-0.00346018653362989,54.0279989242554,0.4663 -InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.154726535081863,1.0,12.674220085144,135.029998779297,34.9688529968262,0.522211730480194,5.83336544036865,-0.457456290721893,0.0,-0.385816127061844,179.593856811523,1.0,-157.323822021484,0.82099997997284,2.44106900026964e-07,38.5043,493.759979248047,0.436731696128845,1.0,0.674040973186493,1.65096366405487,0.477788299322128,9.0,1.35500001907349,164.316192626953,80.0,0.22220940887928,7.48569059371948,,3.0,3.28574848175049,-0.068333700299263,-15.277663230896,0.4108926653862,61.7641334533691,1.99111111111111,0.0103888707235456,5.79875659942627,-0.0687914490699768,151.527996063232,1.8581 -InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.595378518104553,0.0,7.16618537902832,979.010009765625,14.0091018676758,0.0653948411345482,18.3437690734863,-0.0533710233867168,0.0,-0.363887339830399,31.3711261749268,0.0,-25.6030769348145,-2.9909999370575,0.0256592724472284,52.4991,497.798522949219,0.0435822531580925,1.0,8.94608116149902,0.0,0.934605181217194,0.0,4.19799995422363,448.347564697266,150.0,0.0296331718564034,0.0,0.0,0.0,17.0736179351807,-0.0120891109108925,416.976440429688,0.404318630695343,15.0493154525757,10.0,-0.00252518872730434,7.94131135940552,-0.000196016044355929,134.116996765137,2.369 -InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.344465553760529,0.0,5.33209180831909,412.010009765625,15.9949169158936,0.252534598112106,8.56173038482666,-0.204983353614807,0.0,-0.406575083732605,97.2653503417969,0.0,-78.95068359375,-0.846499979496002,0.0851192995905876,38.9818,348.017974853516,0.142108157277107,1.0,0.716562271118164,0.0,0.747465431690216,2.0,2.35999989509583,287.891204833984,85.0,0.094791166484356,2.64805960655212,0.0,0.0,6.61627006530762,-0.0441078767180443,190.625839233398,0.46796640753746,37.4623870849609,5.87755102040816,-0.00416907155886292,5.9303412437439,0.000961046782322228,112.086997032166,1.5608 -InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.49438065290451,0.0,10.1661853790283,1582.01000976562,14.0091028213501,0.082395002245903,27.9485416412354,-0.0803603231906891,0.0,-0.363891303539276,48.8301010131836,0.0,-47.6242828369141,-3.85500001907349,0.0185929499566555,66.3501,672.7998046875,0.0325702987611294,1.0,14.8610248565674,0.0,0.917604982852936,0.0,5.90500020980835,543.80419921875,254.0,0.0296331718564034,0.0,0.0,0.0,26.5186042785645,-0.0120891109108925,494.974090576172,0.338333487510681,28.9383926391602,13.0909090909091,-0.00252518872730434,10.0626316070557,-0.000196016044355929,170.149995803833,3.5393 -InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.251774698495865,0.0,17.1587371826172,436.040008544922,15.9969253540039,0.423459678888321,12.1831712722778,-0.390471667051315,0.0,-0.360675722360611,228.790374755859,0.0,-210.967330932617,-0.200699999928474,0.080653615295887,61.78,776.751037597656,0.11452067643404,0.0,0.0402804911136627,0.965489387512207,0.576540291309357,16.0,4.78200006484985,311.498077392578,259.0,0.17431016266346,10.1704950332642,0.0,3.0,9.80532932281494,-0.0481340959668159,82.7076950073242,0.336067259311676,123.612800598145,3.76923076923077,-0.0235756859183311,8.36811065673828,-0.00190581427887082,206.135994911194,3.9103 -InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.30588686466217,0.0,1.0,214.009994506836,15.9949159622192,0.304909080266953,5.09033346176147,-0.203645601868629,0.0,-0.405012279748917,90.7816162109375,0.0,-60.6320953369141,0.222499996423721,0.142610043287277,29.7478,256.9697265625,0.264169961214066,1.0,0.0495062507688999,0.0,0.695090889930725,2.0,0.763000011444092,206.951766967773,34.0,0.0844352319836617,0.0,0.0,0.0,3.01968765258789,-0.0301410686224699,116.170150756836,0.565056145191193,27.028715133667,2.66666666666667,-0.0126671520993114,4.73167085647583,0.000635935924947262,88.0649976730347,0.7806 -InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.337887972593307,0.0,1.16618525981903,205.009994506836,14.0090980529785,0.251541465520859,4.57967853546143,-0.12521581351757,0.0,-0.363880038261414,89.9383316040039,0.0,-44.7707595825195,-1.26300001144409,0.128075003623962,24.7971,156.73908996582,0.174411028623581,1.0,1.59516894817352,0.0,0.748458564281464,0.0,0.783999979496002,267.610412597656,24.0,0.0296331718564034,0.0,0.0,0.0,3.1943895816803,-0.0120891099795699,177.672088623047,0.662882149219513,32.1573371887207,4.0,-0.0025251773186028,3.69867062568665,-0.000195963642909192,62.0509986877441,0.0284 -InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.318302422761917,0.0,13.3053512573242,88.0199966430664,78.91943359375,0.624963581562042,4.74266910552979,-0.247632414102554,0.0,-0.152127146720886,238.364181518555,0.0,-94.4482269287109,2.30879998207092,1.1316132475514e-09,41.842,617.538330078125,0.449375659227371,0.0,5.33055734634399,1.0,0.375036418437958,6.0,2.32200002670288,143.040740966797,54.0,0.0329069122672081,4.29827976226807,,2.0,2.61142897605896,-0.00684474408626556,-95.3234481811523,0.248176291584969,90.9132766723633,1.48760330578512,-0.0162376016378403,7.23732328414917,0.00684474408626556,231.873996734619,3.2116 -InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.457309484481812,0.0,0.0,4.03000020980835,126.906509399414,0.853075563907623,2.41743540763855,-0.149684011936188,0.0,-0.112350940704346,277.970397949219,0.0,-48.7737884521484,0.718400001525879,0.280465096235275,45.848,848.63427734375,0.359754979610443,0.0,0.51609855890274,0.0,0.146924450993538,0.0,3.68799996376038,47.8745994567871,9.0,0.031667448580265,0.0,0.0,0.0,0.869744718074799,-0.0237505864351988,-230.095809936523,0.333333343267441,90.5752716064453,0.0,0.00791686214506626,8.1837387084961,0.0,392.722997665405,2.575 -InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.222222238779068,1.0,0.0,34.0400009155273,34.9701538085938,0.70019942522049,3.46872210502625,-0.627559065818787,1.0,-0.345596790313721,213.977783203125,0.0,-191.779220581055,1.12339997291565,0.13002473115921,25.8495,243.511444091797,0.249927058815956,2.0,1.26202750205994,1.0,0.299800604581833,3.0,0.976999998092651,91.6177139282227,24.0,0.221600770950317,0.0,0.0,0.0,2.15077495574951,-0.0728827565908432,-122.360076904297,0.385570347309113,65.3906478881836,3.0,-0.110800169408321,4.29235076904297,0.0728825405240059,124.933997154236,1.3254 -InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.499173909425735,0.0,3.0,385.019989013672,15.9974184036255,0.134691268205643,5.12260627746582,-0.102150313556194,0.0,-0.393833637237549,41.2738037109375,0.0,-31.3021926879883,-0.549499988555908,0.146219983696938,31.2876,346.684783935547,0.339689552783966,2.0,0.301950246095657,0.5,0.86530876159668,0.0,0.34400001168251,265.158874511719,54.0,0.237268537282944,2.30940103530884,0.0,0.0,2.63348317146301,-0.104425899684429,223.885055541992,0.490729004144669,12.6476411819458,1.8,-0.124974563717842,5.47716236114502,0.101698681712151,102.071997642517,0.9262 -InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.494114696979523,0.0,9.49855613708496,657.010009765625,14.0091009140015,0.182315945625305,6.55675840377808,-0.121591106057167,0.0,-0.358125895261765,69.2272186279297,0.0,-46.1693801879883,1.72160005569458,0.203888431191444,43.1731,493.097991943359,0.21919621527195,1.0,2.96390652656555,0.0,0.817684054374695,0.0,2.77500009536743,310.482940673828,52.0,0.0251940470188856,0.0,0.0,0.0,3.78269457817078,-0.00602218974381685,241.255722045898,0.487777382135391,26.2862796783447,8.0,-0.00643761642277241,7.28445720672607,-0.000122557787108235,110.094997406006,1.4431 -InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.105262592434883,1.0,10.9925518035889,251.029998779297,15.9987030029297,0.366017788648605,7.55730628967285,-0.401860386133194,0.0,-0.382980108261108,131.98210144043,1.0,-144.90657043457,-0.0463000014424324,0.0111883394420147,40.0463,477.889282226562,0.41050973534584,1.0,0.00214368989691138,1.65096366405487,0.633982241153717,10.0,0.58899998664856,228.607223510742,101.0,0.351640582084656,7.06555128097534,,3.0,4.3704047203064,-0.154692515730858,96.625114440918,0.326055943965912,47.5913352966309,2.21453287197232,-0.0545608550310135,6.07311105728149,0.0967643857002258,144.08499622345,1.2133 -InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.279105126857758,0.0,14.2243795394897,251.029998779297,34.9688529968262,0.459393322467804,7.75237989425659,-0.403784930706024,0.0,-0.374627113342285,175.128479003906,1.0,-153.929626464844,1.62119996547699,0.0232419706881046,46.9698,610.031677246094,0.361254721879959,2.0,2.62828946113586,2.38110160827637,0.540606677532196,9.0,1.21899998188019,206.08837890625,101.0,0.173288702964783,5.55315780639648,,3.0,4.77161550521851,-0.121180921792984,30.9599056243896,0.398723244667053,66.7619247436523,2.21453287197232,0.0598193369805813,6.837721824646,-0.042984988540411,161.546996116638,2.8662 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.285712242126465,0.0,4.0,369.0,12.1500968933105,0.205507889389992,7.49358177185059,-0.0896394550800323,0.0,-0.201537132263184,68.8096466064453,0.0,-30.0137348175049,2.74259996414185,0.0299555603414774,40.653,487.7451171875,0.309406191110611,0.0,7.52185487747192,1.65096366405487,0.794492125511169,6.0,3.25799989700317,266.017639160156,67.0,0.00474509876221418,5.85380077362061,,3.0,4.9505467414856,-0.000931941729504615,197.207977294922,0.134284555912018,23.0393486022949,1.70414201183432,-0.00120459171012044,6.23205089569092,-0.00050750479567796,108.098997116089,2.6118 -InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.37943434715271,2.0,5.33209180831909,328.019989013672,15.9959182739258,0.268859177827835,9.048828125,-0.217655137181282,1.0,-0.312032699584961,114.719863891602,1.0,-92.8715438842773,1.09420001506805,0.0572322569787502,35.994,322.956390380859,0.131523743271828,2.0,1.1972736120224,0.333333343267441,0.731140851974487,5.0,1.61099994182587,311.971405029297,74.0,0.272491365671158,2.37841415405273,0.0,0.0,7.34080743789673,-0.18455383181572,197.251541137695,0.385390371084213,48.9499626159668,5.87755102040816,0.077339380979538,5.88541078567505,-0.0248608682304621,116.074996948242,1.3716 -InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.53840833902359,1.0,6.66418409347534,535.02001953125,16.0060253143311,0.182167172431946,13.1674776077271,-0.152409970760345,1.0,-0.339882403612137,83.1636123657227,0.0,-69.5787506103516,-1.17030000686646,0.0320355407893658,40.775,359.117279052734,0.0666347518563271,2.0,1.36960208415985,0.0,0.817832827568054,3.0,2.72900009155273,373.359985351562,111.0,0.270854264497757,1.34123075008392,0.0,0.0,11.8682384490967,-0.165358111262321,290.196380615234,0.377485722303391,37.9661521911621,9.14285714285714,0.0505840219557285,6.8520302772522,-0.0157026406377554,128.085996627808,2.1298 -InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.148022904992104,0.0,12.9891061782837,124.059997558594,16.0169982910156,0.654857337474823,6.67088174819946,-0.408177733421326,0.0,-0.275414317846298,237.172927856445,0.0,-147.831756591797,-0.0931999981403351,1.31214585508133e-06,44.086,423.609893798828,0.273628681898117,0.0,0.00868623983114958,0.333333343267441,0.345142692327499,12.0,2.5699999332428,125.002044677734,126.0,0.114684239029884,5.65685415267944,,2.0,4.8455286026001,0.00378092029131949,-112.170883178711,0.203294321894646,85.8980941772461,2.77777777777778,-0.0181348770856857,5.83682155609131,0.00140373723115772,164.075996398926,2.5494 -InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.545347273349762,0.0,44.2580909729004,80.0199966430664,78.91943359375,0.500205338001251,3.50309109687805,-0.154344737529755,0.0,-0.195917189121246,161.240676879883,0.0,-49.7528686523438,1.51279997825623,0.123527929186821,32.205,292.561614990234,0.229846268892288,0.0,2.28856372833252,0.0,0.499794661998749,0.0,2.7739999294281,161.108306884766,24.0,0.0603084452450275,0.0,0.0,0.0,2.2651891708374,-0.0199051816016436,-0.132372319698334,0.464115828275681,51.9757652282715,4.0,0.00153926759958267,6.04924249649048,-0.0289087221026421,195.840997695923,2.1663 -InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.145694270730019,2.0,5.8303689956665,184.020004272461,15.9949169158936,0.342032730579376,6.03066730499268,-0.213907852768898,1.0,-0.294051349163055,109.858757019043,0.0,-68.7058563232422,-0.73089998960495,0.0287348572164774,34.2415,382.354583740234,0.291267782449722,2.0,0.534214794635773,1.0,0.657967269420624,8.0,-0.24600000679493,211.334930419922,69.0,0.203130811452866,4.29827976226807,0.0,1.0,4.10083770751953,-0.0719456821680069,101.476181030273,0.470096230506897,35.2859382629395,2.0,-0.0165916122496128,5.16486310958862,0.0193646661937237,114.082997322083,1.2842 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.363595128059387,1.0,0.0,101.01000213623,15.9974174499512,0.16635750234127,3.14102029800415,-0.0700173079967499,0.0,-0.376168370246887,45.589900970459,2.0,-19.1880855560303,-0.483700007200241,0.0915016606450081,18.708,156.441818237305,0.384768813848495,1.0,0.233965694904327,0.0,0.833642482757568,3.0,0.757000029087067,228.457855224609,20.0,0.147537589073181,0.0,0.0,0.0,1.64504504203796,-0.0772636160254478,182.867965698242,0.838823616504669,12.4938106536865,0.64,0.0034948168322444,2.97716236114502,0.0,64.0429983139038,1.2796 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.417568773031235,2.0,25.9851036071777,1384.0400390625,15.9979305267334,0.377057641744614,22.3878345489502,-0.615542531013489,2.0,-0.312787026166916,262.110382080078,0.0,-427.892333984375,-0.196199998259544,0.0430682487785816,76.823,971.58056640625,0.211638674139977,4.0,0.0384944416582584,2.40685200691223,0.622942328453064,12.0,3.22399997711182,433.036315917969,430.0,0.543782472610474,11.8791465759277,0.0,2.0,16.6854972839355,-0.37078720331192,170.925933837891,0.19098873436451,182.205154418945,7.02551020408163,0.163005366921425,12.1850347518921,-0.0435579419136047,256.171993255615,3.6004 -InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.105273574590683,1.0,11.660737991333,229.029998779297,15.9959201812744,0.433315336704254,9.5388069152832,-0.438586890697479,1.0,-0.315185248851776,169.653518676758,0.0,-171.717468261719,1.05809998512268,0.0088572045788169,42.4965,525.747924804688,0.167271137237549,3.0,1.11957561969757,1.31037068367004,0.566684663295746,11.0,0.310999989509583,221.870864868164,138.0,0.375940561294556,8.04132747650146,,2.0,7.85875272750854,-0.224324896931648,52.2173347473145,0.311341047286987,66.4234924316406,2.77777777777778,0.0857033133506775,6.57311105728149,-0.035259522497654,154.103996276855,1.34488 -InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.365575730800629,0.0,34.788459777832,660.070007324219,15.9999313354492,0.325261473655701,11.1237840652466,-0.587767541408539,3.0,-0.303302735090256,164.486129760742,0.0,-297.236602783203,1.8286999464035,0.0970145612955093,52.905,588.899108886719,0.290387481451035,7.0,3.3441436290741,1.5,0.674738526344299,10.0,1.37399995326996,341.218200683594,177.0,0.890281796455383,2.83482241630554,1.0,0.0,6.81440734863281,-0.734475255012512,176.732070922852,0.167289659380913,83.1813430786133,5.77777777777778,0.798027396202087,9.51802349090576,-1.23931050300598,218.099994659424,1.7579 -InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.127273827791214,0.0,20.3544292449951,157.050003051758,19.0020351409912,0.62110310792923,6.14724206924438,-0.673699975013733,0.0,-0.302008122205734,210.775405883789,0.0,-228.624496459961,1.01900005340576,0.0228554345667362,35.8144,430.265991210938,0.407270014286041,1.0,1.03836095333099,1.65096366405487,0.378896862268448,7.0,1.32000005245209,128.581130981445,98.0,0.34550267457962,5.85380077362061,,3.0,3.5031566619873,-0.187499850988388,-82.1942749023438,0.278384417295456,71.5280151367188,2.49307479224377,0.0828855559229851,5.82125902175903,-0.0453797727823257,174.075994491577,2.4267 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.278309732675552,1.0,27.9870414733887,146.039993286133,34.9701538085938,0.588552117347717,6.33299589157104,-0.575036764144897,1.0,-0.344655632972717,250.777877807617,0.0,-245.019088745117,1.86360001564026,0.0520888902246952,45.9195,667.420104980469,0.308735251426697,2.0,3.47300505638123,3.14734530448914,0.411447912454605,9.0,1.90900003910065,175.315032958984,95.0,0.152803882956505,6.83080291748047,,3.0,4.0478982925415,-0.0610834360122681,-75.4628372192383,0.352715224027634,106.854675292969,2.21453287197232,0.0195788647979498,6.94705104827881,-0.0640997514128685,184.988995552063,2.8768 -InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.33165043592453,0.0,0.0,132.009994506836,14.0090980529785,0.133062988519669,3.31937837600708,-0.0591826587915421,0.0,-0.36390745639801,31.9951572418213,0.0,-14.2305421829224,-0.975000023841858,0.166717976331711,20.1801,106.089729309082,0.262109130620956,1.0,0.950625002384186,0.0,0.866937041282654,0.0,0.215000003576279,208.4560546875,14.0,0.0296333432197571,0.0,0.0,0.0,1.89593899250031,-0.0120881423354149,176.460906982422,0.741925239562988,7.69327449798584,4.0,-0.00252103852108121,2.99156379699707,-0.000207490578759462,50.0399990081787,-0.3617 -InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.125000044703484,0.0,6.61592149734497,184.020004272461,34.9693794250488,0.463089257478714,5.96849679946899,-0.297972947359085,0.0,-0.360410183668137,145.703903198242,0.0,-93.7526016235352,1.6554000377655,0.0164494551718235,37.8538,475.268951416016,0.383497685194016,0.0,2.74034905433655,1.65096366405487,0.536910772323608,7.0,1.49300003051758,168.930694580078,67.0,0.0804126188158989,5.85380077362061,,3.0,3.58141374588013,-0.0270430836826563,23.2268009185791,0.560090601444244,45.8434906005859,1.70414201183432,-0.00135584606323391,5.81315803527832,0.00203238637186587,135.52899646759,2.354 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.132202699780464,0.0,13.9017562866211,179.050003051758,16.0169315338135,0.513920843601227,6.57262706756592,-0.511064887046814,0.0,-0.383152961730957,182.572219848633,0.0,-181.557632446289,-1.25680005550385,0.0202810689806938,41.3412,444.764465332031,0.374354928731918,1.0,1.57954621315002,1.65096366405487,0.486079186201096,11.0,1.54799997806549,172.681365966797,89.0,0.141830280423164,5.85380077362061,,3.0,3.97883200645447,0.00111918337643147,-9.8908462524414,0.360040187835693,64.8594360351562,2.21453287197232,-0.0298900306224823,5.52032470703125,-0.0702929496765137,148.076996803284,1.4058 -InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.350760400295258,0.0,0.0,88.0199966430664,15.9979419708252,0.206467181444168,2.97062230110168,-0.149173095822334,0.0,-0.419866919517517,49.6549186706543,0.0,-35.8758125305176,-1.18700003623962,0.162393718957901,16.9749,81.9915924072266,0.260317236185074,2.0,1.40896904468536,0.0,0.79353278875351,0.0,-1.27499997615814,190.842956542969,14.0,0.127010121941566,0.0,0.0,0.0,1.7149076461792,-0.0337489172816277,141.188034057617,0.545916140079498,11.9419021606445,4.0,-0.0580213516950607,2.43877744674683,0.0282652117311954,54.0279989242554,-1.7794 -InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.37044495344162,0.0,8.33209228515625,652.010009765625,15.9949178695679,0.259877532720566,10.0124683380127,-0.223213955760002,0.0,-0.389826655387878,105.515960693359,0.0,-90.6297454833984,1.65960001945496,0.063328318297863,51.0608,637.036560058594,0.16702800989151,1.0,2.75427222251892,0.0,0.740122437477112,6.0,2.61899995803833,300.505889892578,133.0,0.0722743794322014,4.44554471969604,,1.0,7.70603322982788,-0.0152219869196415,194.989944458008,0.453823357820511,42.8417854309082,4.59183673469388,-0.0169625096023083,7.74817848205566,-0.00777191715314984,148.119996070862,2.3901 -InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.463201403617859,2.0,16.6567363739014,985.039978027344,15.9979267120361,0.273027956485748,26.5375347137451,-0.393808960914612,2.0,-0.313240438699722,160.005935668945,2.0,-230.788711547852,-0.953999996185303,0.0147334123030305,60.874,628.878173828125,0.0393535420298576,4.0,0.910116016864777,0.333333343267441,0.726972043514252,8.0,2.92600011825562,426.036376953125,288.0,0.547123789787292,5.05460739135742,0.0,0.0,25.1021995544434,-0.360617637634277,266.030456542969,0.216476455330849,93.7702407836914,11.3244444444444,0.186753869056702,10.0303344726562,-0.0341979824006557,208.127994537354,2.2292 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.348858267068863,0.0,26.721622467041,1577.05004882812,30.973762512207,0.188584476709366,15.5475292205811,-0.285908907651901,0.0,-0.284379482269287,106.670265197754,0.0,-161.720504760742,-1.63800001144409,0.0666649714112282,70.1865,580.131408691406,0.224922880530357,4.0,2.68304395675659,0.0,0.811415493488312,5.0,3.35999989509583,458.966247558594,236.0,0.550389409065247,0.0,0.0,0.0,11.0140581130981,-0.579319775104523,352.295959472656,0.186916083097458,60.336597442627,9.679012345679,0.583196222782135,11.6681098937988,-0.310027956962585,239.10199546814,4.5446 -InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.319963276386261,0.0,7.66418409347534,515.010009765625,15.9949169158936,0.220161482691765,12.2850580215454,-0.162513837218285,0.0,-0.345452636480331,89.8014144897461,0.0,-66.2875747680664,0.289400011301041,0.0204511098563671,46.845,498.759460449219,0.111140877008438,0.0,0.0837523564696312,0.0,0.779838502407074,7.0,2.61700010299683,318.087432861328,135.0,0.142325967550278,3.94154000282288,,1.0,10.6684427261353,-0.0705810636281967,228.286026000977,0.467953950166702,36.6289939880371,3.78698224852071,-0.0114163802936673,6.91631984710693,0.00818302296102047,136.108996391296,2.8655 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.440270453691483,0.0,19.508487701416,394.049987792969,34.970157623291,0.473652452230453,11.2138376235962,-0.538867712020874,1.0,-0.33541065454483,228.02799987793,0.0,-259.424255371094,1.82410001754761,0.0688333660364151,59.8728,851.107299804688,0.138134613633156,3.0,3.32734084129333,2.40685200691223,0.526347577571869,10.0,2.31599998474121,253.396743774414,170.0,0.263285994529724,6.4474196434021,1.0,3.0,8.89293193817139,-0.211180791258812,25.3687362670898,0.294774770736694,109.7783203125,3.59183673469388,0.164931923151016,9.34147834777832,-0.107838593423367,223.017994880676,3.1005 -InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.365171402692795,1.0,4.16618537902832,328.010009765625,14.0142488479614,0.241265073418617,8.03280735015869,-0.120415292680264,0.0,-0.324065566062927,92.0635528564453,0.0,-45.9488792419434,-0.231600001454353,0.0613642819225788,38.352,432.434173583984,0.151498600840569,1.0,0.0536385588347912,0.333333343267441,0.758734941482544,6.0,0.785000026226044,289.523193359375,77.0,0.0781053677201271,5.18735837936401,0.0,2.0,6.32292079925537,-0.0343853570520878,197.45964050293,0.522183895111084,35.1302337646484,2.0,-0.00732326786965132,5.88637113571167,0.000308536895317957,110.094997406006,1.9524 -InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.416027843952179,0.0,5.90347480773926,139.020004272461,34.9701538085938,0.393701314926147,4.03249406814575,-0.162143260240555,0.0,-0.218639343976974,136.813934326172,0.0,-56.3459091186523,0.935800015926361,0.198451146483421,30.674,256.993591308594,0.207783803343773,0.0,0.875721633434296,0.0,0.606298685073853,0.0,2.45600008964539,210.693008422852,38.0,0.0883312448859215,0.0,0.0,0.0,2.39435410499573,-0.0346587747335434,73.8790664672852,0.421117931604385,47.5437927246094,5.33333333333333,-0.00149221054743975,5.09621381759644,0.00894169975072145,118.949996948242,2.2442 -InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.436584770679474,0.0,4.0,553.010009765625,15.9974184036255,0.1270602196455,6.34766054153442,-0.070699155330658,0.0,-0.390878975391388,44.9892997741699,0.0,-25.0330543518066,1.54530000686646,0.185247108340263,38.477,475.127197265625,0.26034227013588,1.0,2.38795208930969,0.0,0.872939765453339,0.0,2.27999997138977,309.089263916016,56.0,0.154891967773438,0.0,0.0,0.0,3.51921033859253,-0.0497996956110001,264.099945068359,0.662963390350342,15.9297466278076,1.70414201183432,-0.0458194985985756,6.82246208190918,0.0146049540489912,112.086997032166,2.354 -InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.352579265832901,0.0,1.35998809337616,176.020004272461,14.00927734375,0.280408084392548,4.16872453689575,-0.196189031004906,0.0,-0.363753885030746,100.169548034668,0.0,-70.0841674804688,-1.76460003852844,0.141875013709068,24.3952,149.694702148438,0.190320491790771,2.0,3.11381316184998,0.0,0.719591915607452,0.0,-0.984000027179718,257.058197021484,24.0,0.061121940612793,0.0,0.0,0.0,2.78389286994934,-0.0200450010597706,156.888656616211,0.471571564674377,35.7833442687988,4.0,0.00138093659188598,3.27602076530457,-0.029267393052578,64.0469989776611,-2.1397 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.133138969540596,0.0,19.4236030578613,133.070007324219,15.998927116394,0.635399878025055,6.94213581085205,-0.584599375724792,0.0,-0.383063018321991,231.370193481445,0.0,-212.872039794922,-0.55349999666214,0.00174660759512335,45.7508,470.041442871094,0.29563307762146,0.0,0.306362241506577,1.65096366405487,0.364600151777267,13.0,2.46499991416931,132.76301574707,135.0,0.184786841273308,5.85380077362061,,3.0,4.877685546875,0.0112488958984613,-98.6071701049805,0.38908514380455,84.2495727539062,2.72108843537415,-0.0279140081256628,6.20668458938599,-0.0653604194521904,180.074995994568,2.255 -InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.273215532302856,1.0,12.7670211791992,251.029998779297,15.9987030029297,0.350109308958054,7.37038087844849,-0.398295164108276,0.0,-0.381922960281372,135.442733764648,1.0,-154.083847045898,-0.0463000014424324,0.0276177823543549,40.0463,482.715423583984,0.311973124742508,1.0,0.00214368989691138,2.38110160827637,0.649890720844269,10.0,1.01800000667572,251.415710449219,97.0,0.355402946472168,6.23320865631104,,3.0,4.86746644973755,-0.1446892619133,115.972961425781,0.314166814088821,52.3971672058105,1.97530864197531,-0.0412480942904949,6.07311105728149,0.0059525347314775,144.08499622345,1.2133 -InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.501441061496735,0.0,9.16618537902832,1069.01000976562,14.0499601364136,0.197516575455666,10.3536825180054,-0.15712334215641,0.0,-0.436739772558212,98.5885467529297,0.0,-78.426643371582,-2.47119998931885,0.0841622054576874,57.457,577.542541503906,0.379493027925491,1.0,6.10682964324951,0.0,0.802483439445496,1.0,5.40500020980835,400.552093505859,216.0,0.09846381098032,0.0,0.0,0.0,5.55314302444458,-0.0162158533930779,301.963531494141,0.330121904611588,49.2095489501953,12.0,-0.0282709784805775,9.01828098297119,-0.00442190608009696,158.138996124268,4.43088 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.170686572790146,0.0,6.49455308914185,124.029998779297,15.9959182739258,0.509154200553894,5.26888179779053,-0.25333559513092,0.0,-0.132697328925133,167.945724487305,0.0,-83.563346862793,-0.0465999990701675,1.00120615798005e-07,35.264,326.585784912109,0.36304759979248,0.0,0.00217155995778739,0.0,0.490845799446106,9.0,2.89400005340576,161.906661987305,69.0,0.0571355521678925,3.04182171821594,,1.0,3.35602617263794,0.000768145197071135,-6.0390739440918,0.254671931266785,55.3973007202148,2.0,-0.0163359250873327,4.65046167373657,-0.0120759401470423,118.070997238159,2.118 -InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.488272577524185,0.0,2.0,305.010009765625,15.9949159622192,0.368168264627457,5.42808151245117,-0.263094365596771,0.0,-0.377137184143066,146.101104736328,0.0,-104.404365539551,1.0320999622345,0.178279161453247,34.2948,341.209716796875,0.320683360099792,1.0,1.06523036956787,0.0,0.631831705570221,2.0,1.05999994277954,250.731292724609,41.0,0.0841188654303551,0.5,0.0,0.0,2.71967220306396,-0.0306092798709869,104.630195617676,0.527730345726013,57.9776496887207,2.22222222222222,-0.0112728346139193,5.6019139289856,-8.96886267582886e-05,100.0759973526,1.0266 -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,,2.0,38.6536483764648,817.059997558594,31.9720726013184,,,,3.0,-0.347178131341934,,0.0,,,,61.9617,1152.291015625,,4.0,,2.67269611358643,,8.0,2.61400008201599,,1935228928.0,0.345757186412811,4.22385740280151,0.0,0.0,,-0.207821100950241,,,,2.48828125,0.177105411887169,10.2650566101074,-0.282187759876251,224.199996948242,1.7742 -InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.6037238240242,2.0,10.1661853790283,352.010009765625,14.0030794143677,0.399200320243835,8.81284809112549,-0.264374643564224,0.0,-0.264014035463333,186.70361328125,0.0,-123.646446228027,0.730799973011017,2.55329979381713e-07,49.673,679.105163574219,0.258963793516159,1.0,0.534068644046783,1.0,0.600799679756165,12.0,1.79499995708466,280.990417480469,140.0,0.0791390165686607,9.02609539031982,,2.0,6.53063774108887,-0.0437047258019447,94.2868194580078,0.398590117692947,87.3201675415039,2.25,0.000798790482804179,6.64336585998535,0.00336011056788266,146.127996444702,2.7486 -InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.389856696128845,0.0,4.16618537902832,520.010009765625,14.0090999603271,0.0910603553056717,9.76993083953857,-0.0598234087228775,0.0,-0.363883316516876,33.5341453552246,0.0,-22.0307388305664,-2.12700009346008,0.061009593307972,38.6481,323.898345947266,0.089465245604515,1.0,4.52412891387939,0.0,0.90893965959549,0.0,2.4909999370575,334.728698730469,74.0,0.0296331718564034,0.0,0.0,0.0,8.29980182647705,-0.0120891109108925,301.194580078125,0.502277791500092,12.3493804931641,7.2,-0.00252518872730434,5.81999111175537,-0.000196016044355929,98.0839977264404,1.1987 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.24921777844429,1.0,8.71275329589844,44.0200004577637,34.9701538085938,0.522175908088684,3.40787982940674,-0.185099765658379,0.0,-0.1925930082798,164.139419555664,2.0,-58.1837768554688,1.51820003986359,0.0819931551814079,25.713,206.063125610352,0.220128625631332,0.0,2.30493116378784,0.0,0.477824091911316,2.0,2.09899997711182,150.197967529297,24.0,0.0772592276334763,0.0,0.0,0.0,2.37828516960144,-0.0332078598439693,-13.9414396286011,0.476484477519989,51.5951538085938,4.0,0.0113530382514,4.12959432601929,-0.0365978591144085,106.938997268677,1.9777 -InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.26756164431572,0.0,15.2093982696533,352.029998779297,15.9969215393066,0.31804370880127,9.4483003616333,-0.344027251005173,1.0,-0.359957218170166,129.22590637207,0.0,-139.783401489258,-0.107799999415874,0.0455485992133617,44.6633,560.180541992188,0.188295394182205,1.0,0.0116208400577307,3.14734530448914,0.68195629119873,10.0,1.19900000095367,277.089019775391,122.0,0.334244310855865,6.83080291748047,,3.0,7.23887252807617,-0.120324537158012,147.863128662109,0.332659155130386,52.5064163208008,2.49307479224377,-0.0198374856263399,6.99576091766357,-0.0936195105314255,156.095995903015,1.6034 -InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.105255775153637,1.0,33.1598777770996,229.039993286133,78.9183349609375,0.48794361948967,7.74075746536255,-0.55854070186615,0.0,-0.380768597126007,184.227066040039,1.0,-210.881561279297,0.406399995088577,0.0109450221061707,47.7463,691.631530761719,0.399739593267441,1.0,0.165160953998566,3.53277564048767,0.512056350708008,10.0,1.34200000762939,193.331024169922,112.0,0.373808860778809,6.60385465621948,,4.0,4.56174755096436,-0.150770723819733,9.10396766662598,0.311620384454727,69.5564193725586,2.25,-0.0715376883745193,7.95972204208374,0.092466413974762,223.988995552063,1.9758 -InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.111463487148285,1.0,21.2056732177734,489.029998779297,15.9969244003296,0.4135502576828,13.843789100647,-0.551703095436096,1.0,-0.359632253646851,198.22541809082,0.0,-264.445678710938,1.51020002365112,0.0162337571382523,59.5073,821.005004882812,0.161839336156845,1.0,2.28070402145386,3.14734530448914,0.5864497423172,16.0,2.125,281.100646972656,238.0,0.308171808719635,11.4499855041504,,3.0,11.3785829544067,-0.16556915640831,82.8752212524414,0.269535571336746,95.0146102905273,3.49519890260631,0.0665507242083549,8.45986270904541,-0.130318507552147,204.139994621277,2.6114 -InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.235267400741577,0.0,4.33209180831909,252.009994506836,15.9949169158936,0.362267196178436,6.04981565475464,-0.206489279866219,0.0,-0.34482878446579,144.433227539062,0.0,-82.3257369995117,0.874100029468536,0.0307674221694469,36.214,446.05419921875,0.294992685317993,0.0,0.764050781726837,1.0,0.637732803821564,7.0,1.067999958992,254.259307861328,70.0,0.145050957798958,6.6689920425415,,2.0,4.07902717590332,-0.0684775412082672,109.826072692871,0.604933142662048,57.5844535827637,0.996539792387543,-0.00928083527833223,5.13186311721802,0.00477154599502683,112.086997032166,2.4328 -InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.137062802910805,0.0,2.16618514060974,233.009994506836,14.003077507019,0.293724417686462,6.45848846435547,-0.175079688429832,0.0,-0.302466452121735,99.4030685424805,0.0,-59.2509765625,0.65310001373291,0.0155041143298149,35.5914,381.779815673828,0.249952211976051,1.0,0.426539599895477,0.333333343267441,0.706275582313538,7.0,0.926999986171722,239.019836425781,58.0,0.0168173983693123,5.65685415267944,,2.0,4.74404191970825,-0.00572856608778238,139.616760253906,0.507396936416626,33.6402740478516,1.8,-0.0038037549238652,4.88675117492676,-0.000120649856398813,98.0839977264404,1.5772 -InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.173458635807037,1.0,16.3159580230713,268.040008544922,15.999285697937,0.41495481133461,9.10290145874023,-0.568820834159851,1.0,-0.385130971670151,155.632278442383,0.0,-213.341033935547,0.092799998819828,0.0363649465143681,41.1111,513.280578613281,0.200205072760582,2.0,0.00861184019595385,3.14734530448914,0.585045218467712,11.0,0.936999976634979,219.426116943359,122.0,0.398556590080261,6.83080291748047,,3.0,6.94942760467529,-0.212508544325829,63.7938270568848,0.262844502925873,58.3711929321289,2.49307479224377,0.112766079604626,6.44297456741333,-0.184617355465889,160.083995819092,0.8844 -InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.504485666751862,0.0,16.3286457061768,814.030029296875,15.995922088623,0.237366303801537,11.7474012374878,-0.293737292289734,1.0,-0.325482547283173,114.459159851074,0.0,-141.641510009766,2.5524001121521,0.121299624443054,61.7578,821.576171875,0.132655471563339,2.0,6.51474571228027,0.965489387512207,0.762633681297302,10.0,3.13299989700317,367.745574951172,205.0,0.280054688453674,6.29469060897827,,2.0,8.76408863067627,-0.258700877428055,253.286422729492,0.262967467308044,55.1927490234375,4.16528925619835,0.197142720222473,9.61207675933838,-0.0864437744021416,190.136995315552,2.9067 -InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.127626746892929,0.0,7.99655437469482,271.019989013672,15.9949169158936,0.363738000392914,7.57211971282959,-0.286141097545624,1.0,-0.302652716636658,126.739120483398,0.0,-99.7016220092773,-0.242799997329712,0.0209700837731361,40.8589,485.870361328125,0.256432116031647,2.0,0.0589518398046494,1.65096366405487,0.636261999607086,9.0,0.119000002741814,221.696075439453,80.0,0.138882786035538,6.4474196434021,,2.0,5.47159719467163,-0.0349896587431431,94.9569549560547,0.384555906057358,44.1603698730469,2.28571428571429,-0.027365155518055,5.79499959945679,0.00495337741449475,126.093997001648,1.4714 -InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.236314982175827,1.0,11.8266448974609,397.029998779297,15.9959201812744,0.289586186408997,11.7008352279663,-0.317716121673584,1.0,-0.31220817565918,118.265197753906,0.0,-129.753280639648,0.272700011730194,0.0202746018767357,46.8109,554.621887207031,0.146085530519485,3.0,0.0743652880191803,1.31037068367004,0.710413813591003,10.0,0.601000010967255,290.128570556641,140.0,0.287610024213791,7.73231601715088,,2.0,9.75428295135498,-0.189837872982025,171.863372802734,0.284440249204636,48.298770904541,3.11418685121107,0.0801753774285316,6.91035461425781,-0.0148130692541599,154.103996276855,1.4455 -InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.195063039660454,1.0,18.2086448669434,124.050003051758,34.9688529968262,0.591454565525055,6.63510513305664,-0.45159837603569,0.0,-0.302118569612503,262.897186279297,1.0,-200.732147216797,0.505299985408783,2.55532177106943e-06,45.6615,562.629028320312,0.366633534431458,1.0,0.255328088998795,1.65096366405487,0.408545464277267,11.0,2.4300000667572,181.595443725586,112.0,0.223125174641609,7.48569059371948,,3.0,4.2024359703064,-0.0529836043715477,-81.3017349243164,0.389370679855347,116.855857849121,2.49307479224377,0.0025620695669204,6.61525297164917,-0.0273873843252659,181.533995628357,2.5839 -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,,1.0,6.32836771011353,106.029998779297,22.9897708892822,,,,1.0,-0.247221350669861,,0.0,,,,31.459,357.433959960938,,2.0,,1.0,,9.0,2.18499994277954,,820130816.0,0.264795362949371,4.74510288238525,,1.0,,-0.138900905847549,,,,2.0,0.0180205646902323,4.29499959945679,-0.010925030335784,116.074996948242,0.0501 -InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.49343866109848,0.0,0.0,205.009994506836,14.0090980529785,0.175850957632065,3.95554256439209,-0.0848656222224236,0.0,-0.361151725053787,59.9754257202148,0.0,-28.9441204071045,-0.985700011253357,0.199881240725517,24.7751,167.088851928711,0.27162754535675,1.0,0.971604466438293,0.0,0.824149012565613,0.0,0.675000011920929,281.082855224609,19.0,0.0270461514592171,1.0,0.0,0.0,2.09046936035156,-0.00855119153857231,221.107421875,0.679154396057129,20.455114364624,4.0,-0.00479202764108777,3.86180734634399,-0.000179856477188878,62.0509986877441,0.0268000000000002 -InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.17242394387722,1.0,14.3763866424561,146.039993286133,16.0169315338135,0.489694118499756,6.02384948730469,-0.368371725082397,0.0,-0.302103966474533,185.386627197266,1.0,-139.456832885742,-0.238999992609024,0.0163397714495659,40.6515,438.410339355469,0.429199606180191,1.0,0.0571210011839867,1.0,0.510305881500244,11.0,2.54500007629395,193.189758300781,89.0,0.198114588856697,5.67623996734619,,2.0,3.3399875164032,-0.0441579595208168,7.80312728881836,0.39520263671875,70.1829986572266,2.21453287197232,0.00398724107071757,5.55870962142944,-0.0457524955272675,146.080996513367,1.9305 -InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.133333384990692,0.0,9.85521221160889,153.020004272461,34.9701538085938,0.543333768844604,5.80135536193848,-0.254229187965393,0.0,-0.172599121928215,182.164535522461,0.0,-85.2359008789062,2.58719992637634,0.0180392805486917,41.199,558.776123046875,0.325349926948547,0.0,6.69360399246216,1.65096366405487,0.456666231155396,6.0,2.36199998855591,153.107345581055,67.0,0.0567921362817287,5.85380077362061,0.0,3.0,3.80923247337341,-0.0130182961001992,-29.0571804046631,0.273102194070816,61.0746459960938,1.70414201183432,-0.0301889162510633,6.49983787536621,0.0164602305740118,154.982995986938,3.3018 -InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.229858532547951,0.0,33.0676116943359,157.039993286133,34.9710578918457,0.605767965316772,7.10042238235474,-0.459729135036469,1.0,-0.293962955474854,255.412353515625,0.0,-193.837417602539,2.05999994277954,0.0574624985456467,51.4765,839.675109863281,0.260582655668259,1.0,4.2435998916626,5.67623996734619,0.394232004880905,8.0,2.34200000762939,166.221603393555,106.0,0.213363349437714,5.08567523956299,0.0,4.0,4.84216737747192,-0.0360704883933067,-89.1907501220703,0.38729339838028,107.690521240234,2.04081632653061,-0.0591859854757786,8.46462917327881,-0.0200085733085871,218.445994377136,3.8494 -InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.376120895147324,0.0,7.33209180831909,790.010009765625,16.0059261322021,0.13479982316494,15.1617431640625,-0.092462882399559,1.0,-0.38516291975975,64.0407028198242,0.0,-43.9272689819336,-1.89579999446869,0.0415826551616192,48.674,470.746429443359,0.0587545074522495,1.0,3.59405755996704,0.0,0.865200161933899,1.0,3.85199999809265,411.039337158203,139.0,0.121041655540466,2.07099652290344,0.0,0.0,13.6404571533203,-0.0234891343861818,346.998626708984,0.436604499816895,30.4244594573975,10.0,-0.0351925380527973,7.85799598693848,-0.00172985868994147,136.108996391296,3.326 -InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.195365905761719,1.0,10.6565818786621,199.029998779297,15.9982604980469,0.473333358764648,6.03060579299927,-0.559428989887238,1.0,-0.385485857725143,177.68376159668,0.0,-210.003067016602,0.563099980354309,0.087953120470047,37.5643,451.836090087891,0.304820567369461,2.0,0.317081600427628,2.38110160827637,0.526666641235352,10.0,1.31400001049042,197.704452514648,76.0,0.157259330153465,5.55315780639648,,2.0,3.66194248199463,-0.0620666518807411,20.0206832885742,0.304292470216751,66.7003936767578,1.99111111111111,0.0165683850646019,5.20382833480835,-0.0794019550085068,130.081996917725,1.2756 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.274824053049088,0.0,0.0,37.0099983215332,15.9979419708252,0.568477034568787,3.18349146842957,-0.32882097363472,0.0,-0.406800657510757,173.736968994141,0.0,-100.493698120117,0.316199988126755,0.0683125704526901,15.9188,71.0493621826172,0.186291113495827,1.0,0.0999824404716492,0.0,0.431522965431213,2.0,-0.231000006198883,131.881317138672,14.0,0.110649704933167,0.0,0.0,0.0,2.37296271324158,-0.0633222535252571,-41.8556594848633,0.662332355976105,53.0971946716309,4.0,0.00563787436112761,2.23167061805725,0.00235952413640916,52.0319986343384,-0.3881 -InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.174644827842712,1.0,15.5414896011353,352.029998779297,15.998703956604,0.381281971931458,9.84845161437988,-0.446250051259995,1.0,-0.385328590869904,149.330078125,0.0,-174.774993896484,0.906300008296967,0.0160925760865211,44.0633,528.716003417969,0.184419602155685,2.0,0.821379661560059,2.38110160827637,0.618718028068542,10.0,1.65199995040894,242.322525024414,127.0,0.332711815834045,6.5518536567688,,2.0,7.87371730804443,-0.188510850071907,92.992446899414,0.307228475809097,58.4855194091797,2.77777777777778,0.0865993350744247,6.78021812438965,-0.145152628421783,156.095995903015,1.5689 -InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.507878661155701,2.0,33.3320922851562,2716.01000976562,15.9949197769165,0.143298432230949,13.6337881088257,-0.188433036208153,1.0,-0.385532915592194,82.3650360107422,1.0,-108.307487487793,2.50430011749268,0.1683239787817,91.1478,1800.93994140625,0.226271510124207,1.0,6.27151870727539,1.65096366405487,0.85670155286789,2.0,7.24399995803833,492.414672851562,311.0,0.0759923309087753,9.32338905334473,0.0,0.0,8.25395679473877,-0.0219053737819195,410.049652099609,0.293146342039108,47.3417472839355,3.34710743801653,-0.0146848103031516,14.5432252883911,0.00042645403300412,256.218993186951,5.5024 -InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,0.0,7.16618537902832,466.019989013672,126.904472351074,,,,0.0,-0.344098448753357,,0.0,,,,46.008,615.638793945312,,0.0,,0.0,,7.0,3.46499991416931,,-1474836480.0,0.114621914923191,3.04182171821594,,1.0,,-0.0831901207566261,,,,2.28571428571429,0.0192621946334839,9.43906593322754,0.00600936589762568,122.105997085571,1.8833 -InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.579501986503601,0.0,5.4985556602478,504.029998779297,14.0050830841064,0.116554163396358,5.78156518936157,-0.109684005379677,0.0,-0.328877925872803,39.9964027404785,0.0,-37.638858795166,-1.08749997615814,0.200376287102699,36.3506,435.182708740234,0.274933874607086,3.0,1.18265628814697,0.0,0.883445858955383,0.0,-1.30900001525879,303.160797119141,81.0,0.19924034178257,0.0,1.0,0.0,3.03352856636047,-0.104994580149651,263.164398193359,0.349363148212433,13.7250537872314,2.3801652892562,-0.105872131884098,5.76720476150513,0.154904410243034,114.08699798584,-1.1714 -InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.46607369184494,2.0,46.6579627990723,9.0600004196167,34.9739570617676,0.98680055141449,5.24443912506104,-0.670050799846649,4.0,-0.143226534128189,350.31689453125,0.0,-237.869873046875,3.6340000629425,0.155406355857849,49.17,849.533142089844,0.201547130942345,0.0,13.2059564590454,3.96540641784668,0.0131994727998972,4.0,4.4520001411438,4.6858491897583,70.0,0.195325762033463,0.0,0.0,0.0,3.37241816520691,-0.0433839522302151,-345.631042480469,0.183313235640526,124.363464355469,3.11111111111111,-0.0667404532432556,8.80336093902588,-0.00285590719431639,260.761993408203,4.7574 -InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.312854081392288,2.0,9.99627590179443,469.019989013672,15.9959201812744,0.364592462778091,12.1901369094849,-0.3690085709095,2.0,-0.30733922123909,173.931762695312,0.0,-176.038497924805,2.28220009803772,0.0904033333063126,51.052,617.083984375,0.108124010264874,2.0,5.20843696594238,1.31037068367004,0.635407507419586,6.0,1.80599999427795,303.126251220703,163.0,0.273807913064957,5.66530609130859,,1.0,9.77006149291992,-0.19857931137085,129.19450378418,0.3036068379879,82.9755401611328,4.1522491349481,0.113355398178101,7.61746168136597,-0.0566760562360287,164.118995666504,2.3059 -InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.359048396348953,0.0,0.0,52.0200004577637,34.9693794250488,0.405140966176987,2.496985912323,-0.228900477290154,0.0,-0.39399915933609,101.486518859863,0.0,-57.3388404846191,0.307200014591217,0.169725298881531,17.8058,101.964263916016,0.325046330690384,1.0,0.0943718403577805,0.0,0.594859063625336,0.0,0.266000002622604,149.010284423828,14.0,0.144259199500084,0.0,0.0,0.0,1.26154816150665,-0.0369667001068592,47.5237731933594,0.697343468666077,25.4220485687256,4.0,-0.0696160346269608,2.99532055854797,0.034453134983778,75.4739980697632,0.2175 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.515548586845398,0.0,0.0,114.0,12.1500539779663,0.364042401313782,4.05732011795044,-0.134895518422127,0.0,-0.211758151650429,102.522605895996,0.0,-37.9896392822266,1.40339994430542,6.43662290134017e-10,26.442,233.878387451172,0.499997198581696,0.0,1.96953153610229,0.0,0.635957598686218,6.0,2.08200001716614,179.10009765625,36.0,0.0,0.0,,0.0,2.02867126464844,0.0,76.5774993896484,0.16666667163372,28.8726940155029,1.33333333333333,0.0,3.46410155296326,0.0,72.0659980773926,1.6866 -InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.391183525323868,0.0,154.064392089844,79.0400009155273,78.9204025268555,0.746194124221802,5.57642984390259,-0.512972772121429,0.0,-0.356754779815674,285.62939453125,0.0,-196.356552124023,2.19840002059937,4.98444396868081e-10,51.2068,895.823791503906,0.429825872182846,0.0,4.83296251296997,3.53277564048767,0.253805875778198,7.0,2.99399995803833,97.152214050293,76.0,0.114106245338917,5.11154460906982,,4.0,3.17953610420227,-0.0149421878159046,-188.477172851562,0.518916308879852,109.333671569824,1.75,-0.0450074598193169,9.4937973022461,-0.0095881773158908,327.776995658875,3.6797 -InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.503200113773346,0.0,15.3283681869507,443.010009765625,15.9949178695679,0.393645852804184,10.3943214416504,-0.338847935199738,1.0,-0.2876997590065,175.325698852539,0.0,-150.919281005859,2.15179991722107,0.0984871536493301,56.3165,802.380126953125,0.144962221384048,1.0,4.6302433013916,2.38110160827637,0.606354117393494,14.0,2.26600003242493,270.063720703125,183.0,0.12397638708353,11.7705345153809,0.0,2.0,7.86383056640625,-0.0403015948832035,94.7380142211914,0.33417209982872,78.0882034301758,2.75,-0.018432579934597,7.68175077438354,-0.00318840402178466,172.141995429993,2.9176 -InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.449306905269623,1.0,7.99627590179443,535.02001953125,15.9959182739258,0.222079366445541,12.6063795089722,-0.186760872602463,1.0,-0.31593582034111,103.856910705566,0.0,-87.3399810791016,-0.516300022602081,0.0539740882813931,40.775,364.535552978516,0.0810014680027962,2.0,0.266565680503845,0.0,0.777920663356781,3.0,2.62400007247925,363.799835205078,107.0,0.268475741147995,2.30526971817017,0.0,0.0,10.9048271179199,-0.166817396879196,259.942932128906,0.375631362199783,48.5693855285645,7.0,0.0585951693356037,6.8520302772522,-0.0217748712748289,128.085996627808,2.1298 -InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.559531450271606,0.0,9.0,604.010009765625,31.9720706939697,0.206039518117905,7.44055223464966,-0.0937802195549011,0.0,-0.149546504020691,80.5901947021484,0.0,-36.6811485290527,2.65779995918274,0.17827020585537,47.097,675.666687011719,0.204378947615623,0.0,7.0639009475708,0.0,0.793960452079773,0.0,3.41100001335144,310.54931640625,52.0,0.0244091507047415,0.0,0.0,0.0,4.59343147277832,-0.00873476453125477,229.959121704102,0.32842031121254,31.5220108032227,8.0,-0.00707833096385002,8.22474479675293,0.00255358102731407,128.154998779297,3.3166 -InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.261620342731476,2.0,22.0960388183594,466.049987792969,15.9992895126343,0.297655642032623,13.9511137008667,-0.469324797391891,2.0,-0.34601041674614,141.171035766602,0.0,-222.589660644531,-0.162100002169609,0.0197766050696373,53.5334,723.374877929688,0.143960654735565,5.0,0.0262764096260071,4.50879764556885,0.702344357967377,13.0,0.460999995470047,333.105316162109,195.0,0.57926207780838,8.09800910949707,,3.0,11.6667966842651,-0.393903344869614,191.934280395508,0.199860855937004,66.9540863037109,3.2256,0.214499562978745,8.4423942565918,-0.129430592060089,198.112995147705,0.842 -InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.608396947383881,1.0,4.66418409347534,305.019989013672,15.9982585906982,0.247308269143105,7.70158386230469,-0.201769694685936,1.0,-0.35136878490448,83.5009613037109,0.0,-68.1253509521484,-1.01769995689392,0.0704597383737564,29.8355,263.454132080078,0.0924019813537598,2.0,1.03571331501007,0.0,0.752691745758057,3.0,1.87999999523163,254.138214111328,65.0,0.191857397556305,1.80720400810242,0.0,0.0,6.44729042053223,-0.0930832847952843,170.637252807617,0.406344592571259,28.1931972503662,7.2,0.00166334968525916,5.18388891220093,-0.00427390495315194,104.063997268677,0.3166 -InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.502746939659119,0.0,1.0,358.010009765625,15.9949159622192,0.150989413261414,5.1540675163269,-0.091407984495163,0.0,-0.389563649892807,45.412712097168,0.0,-27.4925518035889,-0.779100000858307,0.179350942373276,31.2058,283.377380371094,0.24538266658783,1.0,0.606996834278107,0.0,0.849010586738586,0.0,1.51699995994568,255.354797363281,34.0,0.070335641503334,0.0,0.0,0.0,2.96496176719666,-0.0165177080780268,209.942092895508,0.643463611602783,13.6586685180664,2.66666666666667,-0.0177779365330935,5.36142730712891,-0.000879490573424846,88.0649976730347,1.5574 -InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.571383416652679,0.0,3.33209204673767,358.010009765625,15.9979429244995,0.166770100593567,7.94303369522095,-0.108618468046188,0.0,-0.421716451644897,66.9372863769531,0.0,-43.5966949462891,-1.54939997196198,0.05625881254673,31.2278,244.452728271484,0.0913689360022545,1.0,2.40064024925232,0.0,0.833229899406433,0.0,1.9889999628067,334.437316894531,54.0,0.0834003686904907,0.0,0.0,0.0,6.77042150497437,-0.0336307436227798,267.500030517578,0.607556700706482,26.8669261932373,6.0,-0.00744553282856941,4.98274755477905,-0.000603174732532352,88.0649976730347,1.559 -InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.428512752056122,1.0,2.33209204673767,139.020004272461,16.0060234069824,0.240517094731331,5.62419986724854,-0.149887815117836,1.0,-0.339879035949707,77.7062377929688,0.0,-48.4257392883301,0.271499991416931,0.0601187683641911,22.307,142.036056518555,0.146667420864105,2.0,0.0737122520804405,0.0,0.75948292016983,3.0,0.663999974727631,245.373672485352,31.0,0.27106586098671,0.5,0.0,0.0,4.4611930847168,-0.165058046579361,167.667434692383,0.507239401340485,25.1053237915039,5.33333333333333,0.0493601150810719,4.02360343933105,-0.0141551475971937,80.0419979095459,0.5694 -InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.370769321918488,0.0,0.0,195.009994506836,16.0059242248535,0.237651482224464,4.16307163238525,-0.0989577993750572,1.0,-0.384554028511047,65.1812362670898,0.0,-27.1413898468018,0.480399996042252,0.190679043531418,25.519,198.163223266602,0.31187179684639,1.0,0.23078416287899,1.0,0.762348532676697,1.0,0.731000006198883,209.091125488281,24.0,0.120105996727943,0.0,0.0,0.0,2.07091641426086,-0.0240783374756575,143.909881591797,0.718521237373352,17.8774108886719,3.0,-0.0323649272322655,4.48559856414795,-0.00360973225906491,76.0539979934692,1.2314 -InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,0.0,11.6923589706421,817.070007324219,31.9728298187256,,,,0.0,-0.302646368741989,,0.0,,-1.1570999622345,,47.5849,862.743591308594,,6.0,1.33888041973114,1.0,,6.0,-0.279000014066696,,-359738400.0,0.426204115152359,6.88320255279541,1.0,1.0,,-0.297101676464081,,,,1.8595041322314,0.0765573084354401,9.9805326461792,-0.0230585914105177,148.123996734619,2.0004 -InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.337022989988327,1.0,14.8229207992554,244.050003051758,16.0169982910156,0.494168519973755,8.00532150268555,-0.485742032527924,1.0,-0.318528324365616,200.405471801758,0.0,-196.988174438477,-0.0353999994695187,0.104942262172699,46.6035,524.327514648438,0.180291295051575,2.0,0.00125315994955599,1.31037068367004,0.505831480026245,12.0,2.2409999370575,205.135269165039,153.0,0.337454110383987,7.06555128097534,,2.0,5.7219352722168,-0.197711333632469,4.72979879379272,0.320595443248749,81.2725830078125,3.0,0.0887116268277168,6.88960790634155,-0.031949657946825,174.090995788574,1.9046 -InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.35377237200737,0.0,6.66418409347534,604.010009765625,15.9979429244995,0.180271416902542,8.54881191253662,-0.135632872581482,0.0,-0.421305805444717,74.4398193359375,0.0,-56.007137298584,-1.26059997081757,0.07172791659832,40.3918,391.716217041016,0.240736812353134,1.0,1.58911240100861,0.0,0.81972861289978,0.0,2.85500001907349,338.492065429688,74.0,0.0831926763057709,3.49413561820984,0.0,0.0,5.87760972976685,-0.0340108722448349,264.052276611328,0.525565028190613,30.7385749816895,4.5,-0.00637883879244328,6.56009769439697,-0.00116552773397416,112.086997032166,2.1951 -InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.395486861467361,0.0,9.33209228515625,1140.01000976562,16.0059261322021,0.167106434702873,21.0737552642822,-0.132418781518936,1.0,-0.385164618492126,91.3999633789062,0.0,-72.4273223876953,-2.47180008888245,0.0298453364521265,57.908,587.341979980469,0.0420531369745731,1.0,6.10979509353638,0.0,0.832893550395966,1.0,4.98999977111816,455.556610107422,203.0,0.121041655540466,2.17015647888184,0.0,0.0,19.5585842132568,-0.0234891343861818,364.156646728516,0.377928704023361,49.991813659668,12.0,-0.0351925380527973,9.27220916748047,-0.00172985868994147,160.130995750427,4.1062 -InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.430959016084671,0.0,10.3320922851562,652.010009765625,15.9949178695679,0.241802349686623,8.18812561035156,-0.196003645658493,0.0,-0.360430359840393,92.990463256836,0.0,-75.377555847168,1.86580002307892,0.156088009476662,51.4238,709.911804199219,0.23749041557312,0.0,3.48120975494385,0.333333343267441,0.758197665214539,7.0,3.28699994087219,291.581756591797,124.0,0.0558780655264854,6.01988220214844,,2.0,4.96545600891113,-0.0179907437413931,198.591293334961,0.444610953330994,35.761547088623,2.49307479224377,-0.0117741152644157,7.96372127532959,-0.00129565340466797,148.119996070862,3.0798 -InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.130675837397575,1.0,10.9034748077393,271.010009765625,34.9693794250488,0.446030586957932,7.92162132263184,-0.269257128238678,0.0,-0.210814878344536,171.089340209961,1.0,-103.282203674316,2.47560000419617,0.0299050901085138,46.09,579.768676757812,0.262213498353958,0.0,6.12859535217285,0.5,0.553969442844391,8.0,2.72199988365173,212.492752075195,90.0,0.0492447651922703,7.41257619857788,,2.0,5.60756826400757,-0.0244551934301853,41.4034080505371,0.278834581375122,65.6268005371094,2.28571428571429,-0.000940461060963571,6.43485832214355,0.000692020868882537,143.551996231079,3.0684 -InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.268323808908463,0.0,158.566802978516,86.0400009155273,126.90552520752,0.678363859653473,6.31214570999146,-0.509463369846344,0.0,-0.358296006917953,285.232574462891,0.0,-214.214767456055,1.24440002441406,2.68112421153432e-09,58.2558,1178.51342773438,0.369516164064407,1.0,1.54853141307831,3.53277564048767,0.321636140346527,9.0,2.42199993133545,135.238784790039,99.0,0.161750257015228,6.60385465621948,,4.0,3.97970604896545,-0.0373349040746689,-149.993789672852,0.477038651704788,119.93212890625,1.97530864197531,-0.0306542292237282,9.6200532913208,0.0178541671484709,367.890995979309,2.47308 -InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.129190504550934,0.0,21.9109992980957,157.050003051758,19.0020351409912,0.550830662250519,6.60678768157959,-0.6064293384552,0.0,-0.302478641271591,223.544479370117,0.0,-246.108169555664,1.01900005340576,0.0213785860687494,35.8144,425.601318359375,0.334019750356674,1.0,1.03836095333099,1.65096366405487,0.449169307947159,7.0,1.32000005245209,182.287078857422,98.0,0.348640501499176,5.85380077362061,,3.0,4.25874662399292,-0.179146513342857,-41.2573890686035,0.274702072143555,90.7214050292969,2.49307479224377,0.0890256240963936,5.82125902175903,-0.13411046564579,174.075994491577,2.4267 -InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.255085617303848,0.0,31.2266788482666,569.070007324219,16.0008010864258,0.461909025907516,10.3680601119995,-0.502999782562256,0.0,-0.410298824310303,221.63330078125,0.0,-241.349472045898,-4.31040000915527,0.0863917246460915,64.4568,1141.31848144531,0.277163773775101,0.0,18.5795478820801,5.45069169998169,0.538091003894806,13.0,4.0939998626709,258.186950683594,189.0,0.182835400104523,7.58543252944946,,4.0,6.59869480133057,0.00676719145849347,36.5536499023438,0.328552484512329,106.344146728516,3.48444444444444,-0.0217955131083727,14.8610677719116,-0.0448708906769753,228.11899471283,3.7685 -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,,1.0,9.66474056243896,520.030029296875,34.9688529968262,,,,1.0,-0.301382839679718,,0.0,,-0.642799973487854,,45.0881,669.868774414062,,2.0,0.413191825151443,0.5,,6.0,3.64199995994568,,230196192.0,0.149913445115089,7.00166988372803,0.0,1.0,,-0.0812104940414429,,,,2.49307479224377,-0.00811877008527517,8.18002986907959,0.0126525918021798,148.123996734619,0.9952 -InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.322810709476471,0.0,0.0,109.019996643066,14.0092763900757,0.180502668023109,3.03217625617981,-0.118693128228188,0.0,-0.361754268407822,43.8841209411621,0.0,-28.8568782806396,-1.47660005092621,0.182044491171837,19.7782,99.7112579345703,0.286468327045441,2.0,2.18034744262695,0.0,0.819497346878052,0.0,-1.34200000762939,199.237609863281,14.0,0.0673389583826065,0.0,0.0,0.0,1.61156284809113,-0.0168347395956516,155.353485107422,0.5,10.6691837310791,4.0,-0.0336694791913033,2.56891417503357,0.0168347395956516,52.0359992980957,-2.5298 -InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.508551359176636,0.0,61.7035903930664,736.059997558594,34.9720077514648,0.631488919258118,11.8882808685303,-0.95575213432312,0.0,-0.357257932424545,351.44482421875,0.0,-531.908203125,3.67840003967285,0.116958893835545,88.3816,1764.46069335938,0.245122179389,0.0,13.5306262969971,8.66441917419434,0.368511110544205,7.0,4.97800016403198,205.088836669922,330.0,0.24576410651207,11.9187173843384,0.0,8.0,7.58375930786133,-0.0381821095943451,-146.355987548828,0.235388368368149,195.590866088867,3.34710743801653,-0.145644918084145,14.2394018173218,0.0521703064441681,353.974990844727,6.0373 -InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.377925962209702,0.0,0.0,139.020004272461,78.9185180664062,0.467305570840836,3.79201221466064,-0.153355479240417,0.0,-0.188665255904198,136.758895874023,0.0,-44.8801116943359,1.16419994831085,0.18053874373436,32.019,467.877197265625,0.306421756744385,0.0,1.35536158084869,0.0,0.532694458961487,0.0,2.30599999427795,155.895217895508,29.0,0.0575945116579533,2.38110160827637,0.0,0.0,1.94545209407806,-0.0193895921111107,19.136323928833,0.486536622047424,40.0230522155762,0.979591836734694,-0.0199024472385645,5.88737630844116,0.0104947844520211,160.014999389648,2.5106 -InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.124999493360519,0.0,14.8443031311035,166.020004272461,34.9688529968262,0.478789955377579,6.09766435623169,-0.290734350681305,0.0,-0.422630935907364,202.91389465332,0.0,-123.214866638184,2.0576000213623,0.0160961095243692,40.904,551.184143066406,0.415576249361038,1.0,4.233717918396,2.38110160827637,0.521210014820099,8.0,1.63699996471405,220.891754150391,74.0,0.125796630978584,6.4474196434021,,3.0,3.4654712677002,-0.0284726526588202,17.9778614044189,0.421857237815857,85.9960556030273,1.75,-0.0203841160982847,6.31315803527832,-0.0315805450081825,145.547996520996,2.52008 -InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.63720977306366,2.0,0.0,5.03000020980835,34.9710578918457,0.665422797203064,2.75971102714539,-0.234111845493317,1.0,-0.144798561930656,233.365875244141,1.0,-82.1037673950195,1.74279999732971,3.68428274000188e-11,25.642,250.480194091797,0.394829958677292,0.0,3.03735184669495,0.0,0.334577172994614,2.0,2.64199995994568,117.337272644043,19.0,0.0976628810167313,1.0,0.0,0.0,1.67009437084198,-0.0319355763494968,-116.028602600098,0.384534329175949,81.8421478271484,4.0,-0.0436616763472557,4.47903060913086,0.0267658121883869,130.380996704102,2.5017 -InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.333369135856628,0.0,18.8269233703613,751.039978027344,15.995922088623,0.210609763860703,13.7575225830078,-0.274696379899979,1.0,-0.32553631067276,100.861839294434,0.0,-131.553161621094,1.40919995307922,0.0785718932747841,62.1218,802.583129882812,0.140698492527008,3.0,1.98584461212158,2.40685200691223,0.78939026594162,11.0,1.86500000953674,378.042083740234,201.0,0.361402928829193,6.4474196434021,,3.0,10.7409057617188,-0.313795208930969,277.180236816406,0.249498307704926,48.3031311035156,3.8109640831758,0.216979131102562,9.4819402694702,-0.09962410479784,192.132995605469,1.9836 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.443756103515625,2.0,60.8240852355957,535.090026855469,34.971061706543,0.428683489561081,11.4761447906494,-0.648369789123535,0.0,-0.309416651725769,248.830932617188,0.0,-376.348663330078,3.70840001106262,0.124630577862263,77.658,1099.60949707031,0.427442014217377,3.0,13.7522306442261,3.30192732810974,0.571316540241241,11.0,4.17500019073486,331.622802734375,247.0,0.571382164955139,3.48040437698364,0.0,4.0,5.14047956466675,-0.443670034408569,82.7918701171875,0.203916251659393,144.434844970703,4.56599286563615,0.329808801412582,13.6315879821777,-0.25175353884697,339.502995491028,5.3687 -InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.404513984918594,0.0,8.8303689956665,374.019989013672,15.9949178695679,0.366365283727646,8.82435703277588,-0.308240801095963,1.0,-0.302669763565063,147.475341796875,0.0,-124.078125,-0.166600003838539,0.0641861781477928,45.4759,552.240356445312,0.17304502427578,2.0,0.0277555603533983,1.31037068367004,0.633634686470032,9.0,0.372000008821487,255.061004638672,113.0,0.137390077114105,8.42163562774658,,2.0,6.73094415664673,-0.0364430397748947,107.585655212402,0.359585016965866,59.364185333252,2.5,-0.0264582820236683,6.50210618972778,0.00258159916847944,138.104996681213,1.8615 -InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.442305773496628,0.0,0.0,176.009994506836,15.9979419708252,0.2185098528862,3.85386657714844,-0.11805160343647,0.0,-0.421345174312592,70.8389511108398,0.0,-38.2712821960449,0.124200001358986,0.164904460310936,21.9238,145.791488647461,0.357953071594238,1.0,0.0154256401583552,0.0,0.7814901471138,0.0,0.578999996185303,253.352172851562,19.0,0.0831938609480858,1.0,0.0,0.0,1.83884334564209,-0.0340047217905521,182.513214111328,0.731956720352173,22.9653606414795,4.0,-0.00635155150666833,3.73167061805725,-0.00124065729323775,64.0429983139038,0.6347 -InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.356668919324875,0.0,9.33957004547119,639.02001953125,31.973072052002,0.265673071146011,13.2226324081421,-0.148157298564911,0.0,-0.166103914380074,129.276412963867,0.0,-72.0932846069336,0.754199981689453,0.0426643118262291,55.232,698.294372558594,0.0874634012579918,0.0,0.568817615509033,0.0,0.734326899051666,0.0,3.71399998664856,357.323181152344,122.0,0.0553007423877716,0.0,0.0,0.0,11.5020017623901,-0.0291747413575649,228.046768188477,0.287921130657196,62.9058456420898,9.14285714285714,-0.0144477123394608,8.69213008880615,0.0287320986390114,160.22200012207,3.2728 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.529670774936676,2.0,0.0,91.0100021362305,14.0030765533447,0.330027043819427,3.777024269104,-0.135472178459167,0.0,-0.264029264450073,105.206214904785,0.0,-43.1859016418457,-0.281399995088577,3.66515734429029e-10,24.237,211.321029663086,0.432760506868362,1.0,0.079185962677002,0.0,0.669972956180573,6.0,-0.0410000011324883,213.574371337891,36.0,0.0791397169232368,0.0,0.0,0.0,2.14247751235962,-0.0437007546424866,108.368156433105,0.643164932727814,33.5376968383789,1.33333333333333,0.000813454913441092,3.33396482467651,0.00331744039431214,74.0619983673096,1.0816 -InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.354066967964172,0.0,2.16618514060974,294.010009765625,14.0090990066528,0.158162385225296,6.00088024139404,-0.0871238335967064,0.0,-0.363880604505539,56.5705261230469,0.0,-31.1619071960449,-1.55099999904633,0.0984782353043556,29.4141,210.80305480957,0.146228939294815,1.0,2.40560102462769,0.0,0.841837644577026,0.0,1.35300004482269,301.103210449219,38.0,0.0296331718564034,0.0,0.0,0.0,4.53242158889771,-0.0120891109108925,244.532669067383,0.59903472661972,20.2337913513184,5.33333333333333,-0.00252518872730434,4.40577745437622,-0.000196016000700183,74.0619983673096,0.4185 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.336266696453094,0.0,8.71275329589844,70.0299987792969,34.9710578918457,0.65267425775528,3.443439245224,-0.332018136978149,0.0,-0.213589757680893,182.396682739258,0.0,-92.7859573364258,2.2056999206543,0.208796977996826,31.081,310.086273193359,0.270052284002304,0.0,4.8651123046875,0.0,0.34732574224472,0.0,2.37899994850159,97.0638275146484,29.0,0.149364098906517,2.0,0.0,0.0,1.79455101490021,-0.0248940158635378,-85.3328552246094,0.336679548025131,50.9726676940918,3.0,-0.0746820494532585,5.39324426651001,-3.46944695195361e-18,142.391996383667,2.0714 -InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.35080361366272,0.0,6.33209180831909,394.010009765625,15.9949169158936,0.283199459314346,8.73444652557373,-0.206477880477905,0.0,-0.360424399375916,116.220359802246,0.0,-84.7350997924805,0.470400005578995,0.0519233606755733,42.1018,485.912841796875,0.155044302344322,0.0,0.221276164054871,0.333333343267441,0.716800570487976,7.0,2.37100005149841,294.163055419922,102.0,0.0561559088528156,7.00378656387329,,2.0,6.92669820785522,-0.0182655863463879,177.94270324707,0.49431374669075,47.6949081420898,2.6508875739645,-0.011628333479166,6.17082834243774,-0.000778950634412467,124.097996711731,2.3447 -InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.284739345312119,1.0,50.1406707763672,231.070007324219,78.9183349609375,0.542072772979736,8.242431640625,-0.745471119880676,0.0,-0.381172746419907,239.075302124023,1.0,-328.781921386719,0.137700006365776,0.0344762094318867,56.5683,827.103698730469,0.403852581977844,1.0,0.0189612898975611,6.08364343643188,0.457927227020264,13.0,1.36099994182587,201.963821411133,147.0,0.44661208987236,5.08567523956299,,5.0,4.62953615188599,-0.121785074472427,-37.1114768981934,0.259337365627289,105.441566467285,2.57142857142857,-0.0694768130779266,9.14608192443848,0.0156904235482216,269.99399471283,2.4072 -InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.279679358005524,0.0,25.1841659545898,86.0400009155273,34.9701538085938,0.643884181976318,6.05528688430786,-0.579547643661499,0.0,-0.356726050376892,247.171966552734,0.0,-222.474670410156,1.41680002212524,1.03840192000604e-09,42.8418,628.995300292969,0.3550044298172,1.0,2.00732231140137,3.53277564048767,0.356115818023682,9.0,1.52999997138977,136.704467773438,99.0,0.219699308276176,6.60385465621948,,4.0,3.90563297271729,-0.0362809859216213,-110.467483520508,0.396290302276611,94.8834915161133,1.97530864197531,-0.0604977905750275,6.81691455841064,0.0258598495274782,184.988995552063,2.57068 -InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.231047719717026,1.0,18.1761169433594,328.040008544922,34.9701538085938,0.443444132804871,10.34983253479,-0.429184228181839,1.0,-0.348026484251022,224.865325927734,0.0,-217.63427734375,1.6985000371933,0.0458736903965473,56.4768,780.319885253906,0.153130203485489,2.0,2.88490223884583,2.40685200691223,0.556555867195129,9.0,2.10400009155273,282.222961425781,155.0,0.186987280845642,7.57937431335449,0.0,3.0,8.29017543792725,-0.0831747055053711,57.3576278686523,0.359549582004547,114.026565551758,3.32409972299169,-0.00109663745388389,8.60137176513672,-0.022501839324832,209.010994911194,3.9914 -InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.524305582046509,0.0,4.33209180831909,473.010009765625,15.9979429244995,0.0994231551885605,9.67747688293457,-0.0700426995754242,0.0,-0.421717911958694,36.0095634460449,0.0,-25.368408203125,-1.83739995956421,0.0533597990870476,35.8448,301.117340087891,0.0863351225852966,1.0,3.37603878974915,0.0,0.900576829910278,0.0,2.55800008773804,326.175323486328,74.0,0.0834003686904907,0.0,0.0,0.0,8.32558250427246,-0.0336307436227798,290.165771484375,0.561690390110016,13.0421209335327,7.2,-0.00744553282856941,5.68985414505005,-0.000603174732532352,100.0759973526,1.9491 -InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.38832825422287,0.0,17.3246440887451,328.019989013672,16.0060253143311,0.375902891159058,14.9866533279419,-0.31714540719986,3.0,-0.367689698934555,227.369171142578,1.0,-191.829040527344,1.29209995269775,0.13773013651371,48.86,786.099060058594,0.319956839084625,2.0,1.66952240467072,6.08364343643188,0.624097108840942,12.0,0.672999978065491,377.492309570312,126.0,0.247973918914795,10.5838384628296,0.0,2.0,8.12745666503906,-0.0791632160544395,150.123138427734,0.342278242111206,137.52685546875,1.64609053497942,-0.00159189652185887,7.20324802398682,-0.00467070564627647,164.118995666504,2.0119 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.304591923952103,0.0,14.6162281036377,88.0199966430664,34.9701538085938,0.60225522518158,4.6056113243103,-0.244165658950806,0.0,-0.178226217627525,221.961242675781,0.0,-89.9872817993164,2.14079999923706,6.65981825243023e-10,36.462,457.002960205078,0.471055001020432,0.0,4.58302450180054,0.5,0.397744745016098,6.0,1.97000002861023,146.5888671875,54.0,0.0518310517072678,5.11154460906982,,2.0,2.436115026474,-0.0133705800399184,-75.3723678588867,0.321488827466965,81.803840637207,1.8,-0.00369076454080641,5.57718801498413,-0.0207556448876858,142.971996307373,2.9934 -InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.454435586929321,0.0,8.16618537902832,1164.01000976562,14.0091018676758,0.116153620183468,19.3941764831543,-0.100959800183773,0.0,-0.363888680934906,62.6336364746094,0.0,-54.4406585693359,-3.27900004386902,0.0309808291494846,57.1161,556.088806152344,0.0446147508919239,1.0,10.7518405914307,0.0,0.883846402168274,0.0,4.76700019836426,476.597412109375,182.0,0.0296331718564034,0.0,0.0,0.0,17.9280624389648,-0.0120891109108925,413.963775634766,0.379638344049454,33.7740020751953,11.1111111111111,-0.00252518872730434,8.64841842651367,-0.000196016044355929,146.127996444702,2.7591 -InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.159876316785812,1.0,18.9057903289795,106.029998779297,34.9693794250488,0.557494938373566,5.5435585975647,-0.419149518013,0.0,-0.297225445508957,188.552856445312,1.0,-141.762435913086,1.29390001296997,0.00537804467603564,36.7975,470.634307861328,0.379894405603409,1.0,1.6741771697998,2.38110160827637,0.442505061626434,8.0,1.12300002574921,149.661605834961,74.0,0.23455548286438,6.4474196434021,,3.0,3.40777826309204,-0.0614552386105061,-38.8912467956543,0.395281612873077,63.7713050842285,1.75,0.0141267096623778,5.72950744628906,-0.169323801994324,154.526995658875,2.2916 -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,,2.0,33.7520942687988,817.059997558594,22.9897708892822,,,,3.0,-0.347115010023117,,0.0,,,,54.7597,959.0341796875,,5.0,,2.67269611358643,,8.0,3.06900000572205,,1935228928.0,0.482461780309677,4.22385740280151,0.0,0.0,,-0.325257003307343,,,,2.48828125,0.316541910171509,9.44855976104736,-0.429565012454987,208.131995201111,1.6093 -InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.530852019786835,0.0,10.6641836166382,420.010009765625,15.9949178695679,0.404122442007065,10.4039793014526,-0.321813315153122,0.0,-0.309928715229034,180.758285522461,0.0,-143.942565917969,1.75909996032715,0.0718862041831017,52.958,675.89208984375,0.141138240695,0.0,3.09443283081055,0.5,0.595877528190613,13.0,2.16300010681152,266.527648925781,174.0,0.116519190371037,8.07939052581787,0.0,2.0,8.18767738342285,-0.0512294694781303,85.7693557739258,0.38914880156517,80.8506393432617,3.0,-0.018239164724946,7.18175077438354,0.00758837070316076,160.130995750427,3.4789 -InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.370968461036682,0.0,10.8303689956665,907.02001953125,15.9949178695679,0.184242069721222,19.6839828491211,-0.192832723259926,0.0,-0.345477998256683,94.0806198120117,0.0,-98.4673156738281,-1.48329997062683,0.0146984504535794,60.4914,687.497192382812,0.0643258616328239,1.0,2.20017886161804,0.333333343267441,0.815757930278778,8.0,3.05200004577637,416.555328369141,233.0,0.157955780625343,6.27247476577759,,2.0,18.1284694671631,-0.0744699761271477,322.474700927734,0.330033451318741,48.0409469604492,5.48096885813149,-0.00885760132223368,8.83053398132324,0.00143634167034179,174.13799571991,3.2279 -InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.21870644390583,0.0,43.2092895507812,59.0499992370605,34.9720077514648,0.693995952606201,5.61454486846924,-0.603474318981171,0.0,-0.356240749359131,320.531097412109,0.0,-278.722503662109,2.3150999546051,2.98993829694894e-09,48.1468,811.440490722656,0.428020715713501,0.0,5.35968780517578,6.08364343643188,0.306004047393799,7.0,3.04299998283386,141.331970214844,89.0,0.187801614403725,3.04182171821594,0.0,5.0,3.21140336990356,-0.0110658500343561,-179.199142456055,0.409644156694412,148.041488647461,1.6,-0.0858092233538628,8.06013774871826,-0.0311210956424475,229.876994132996,4.0058 -InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.45063641667366,2.0,13.7620601654053,374.040008544922,15.9979219436646,0.277517437934875,11.7214794158936,-0.345043689012527,2.0,-0.316491395235062,108.357009887695,0.0,-134.722702026367,0.558000028133392,0.0469871535897255,37.883,339.465759277344,0.0772892534732819,4.0,0.311363995075226,0.5,0.722482562065125,3.0,1.18900001049042,282.094146728516,118.0,0.566212594509125,3.0,0.0,0.0,10.2647762298584,-0.290453940629959,173.73713684082,0.253748625516891,42.3081169128418,6.4,0.0839902088046074,6.75431346893311,-0.320293962955475,148.072996139526,0.5027 -InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.210526078939438,1.0,13.4082860946655,251.029998779297,15.9949178695679,0.392739117145538,7.51774501800537,-0.373558878898621,0.0,-0.34372866153717,141.010391235352,0.0,-134.123840332031,0.911700010299683,0.0219599436968565,40.0908,521.010314941406,0.360271662473679,2.0,0.831196904182434,3.53277564048767,0.607260882854462,9.0,0.25,218.033004760742,91.0,0.240013897418976,4.52174520492554,0.0,4.0,4.64422512054443,-0.0934025794267654,77.0226211547852,0.361336678266525,50.628849029541,1.97530864197531,-0.00152873003389686,6.41899108886719,-0.0877346470952034,140.10099697113,1.27568 -InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.464250057935715,2.0,27.7555408477783,916.049987792969,15.9987077713013,0.365417301654816,9.93048667907715,-0.59633082151413,3.0,-0.369982093572617,177.796112060547,0.0,-290.148529052734,-0.232700005173683,0.139296501874924,56.702,929.873413085938,0.225751385092735,5.0,0.0541492886841297,1.98270320892334,0.634582698345184,8.0,3.06900000572205,308.76025390625,186.0,0.408514052629471,4.6288104057312,0.0,0.0,6.30538368225098,-0.299252420663834,130.964141845703,0.212690114974976,86.5078201293945,3.02972651605232,0.287437975406647,9.89577293395996,-0.339144915342331,208.131995201111,1.7368 -InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.463414520025253,0.0,9.99655437469482,731.02001953125,15.9949178695679,0.226652875542641,9.57144069671631,-0.193267107009888,0.0,-0.284615844488144,108.490211486816,1.0,-92.5096969604492,-1.72990000247955,0.0803267881274223,47.453,486.927520751953,0.296041488647461,2.0,2.99255394935608,0.0,0.773347139358521,3.0,2.31599998474121,370.172180175781,116.0,0.214923158288002,0.0,1.0,0.0,5.96905422210693,-0.170691668987274,261.681976318359,0.333715349435806,51.9301872253418,6.4,0.102688163518906,7.675452709198,-0.0304331202059984,138.104996681213,2.045 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.38537535071373,0.0,0.0,4.03000020980835,34.9710578918457,0.896074771881104,2.06958723068237,-0.322938948869705,0.0,-0.14991594851017,205.250717163086,0.0,-73.9708938598633,1.6172000169754,0.217414334416389,21.347,177.885971069336,0.391280770301819,0.0,2.6153359413147,0.0,0.103925243020058,0.0,2.07399988174438,23.8046321868896,9.0,0.146240457892418,0.0,0.0,0.0,0.80983954668045,-0.109680347144604,-181.446090698242,0.333333343267441,47.0137748718262,0.0,0.0365601144731045,3.97903060913086,0.0,118.369997024536,1.9864 -InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.432135373353958,1.0,18.4903964996338,659.030029296875,15.9959211349487,0.262206882238388,10.47767162323,-0.298953771591187,0.0,-0.359939008951187,123.87149810791,1.0,-141.231430053711,0.72409999370575,0.0575496666133404,57.0553,769.15966796875,0.261619329452515,2.0,0.524320781230927,1.65096366405487,0.737793147563934,10.0,2.15799999237061,348.547454833984,164.0,0.274909675121307,8.5840425491333,,3.0,7.13352394104004,-0.105018384754658,224.675964355469,0.315648287534714,58.5192451477051,2.99432892249527,-0.00693767517805099,8.52628993988037,-0.100969031453133,178.125995635986,2.0509 -InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.124999172985554,0.0,5.4985556602478,184.009994506836,14.0499572753906,0.389828085899353,5.8765287399292,-0.214655891060829,0.0,-0.423144727945328,122.027770996094,0.0,-67.1936721801758,1.68889999389648,0.0166981816291809,35.894,417.618835449219,0.403499037027359,1.0,2.85238313674927,1.0,0.610171914100647,8.0,1.48199999332428,191.001922607422,67.0,0.0959816724061966,5.67623996734619,,2.0,3.4072277545929,-0.0282039176672697,68.9741592407227,0.465333878993988,38.198314666748,1.70414201183432,-0.0172173585742712,5.25661468505859,0.00482364930212498,110.094997406006,1.86668 -InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.537144362926483,0.0,4.0,385.019989013672,31.973072052002,0.229005306959152,7.83734178543091,-0.0897966101765633,0.0,-0.135899320244789,79.7894515991211,0.0,-31.2867069244385,1.28559994697571,0.119970999658108,45.454,641.813232421875,0.165955990552902,0.0,1.65276730060577,0.333333343267441,0.77099472284317,0.0,2.87599992752075,268.628021240234,56.0,0.0211567878723145,0.0,0.0,0.0,5.59643411636353,0.0001715820399113,188.838577270508,0.230910569429398,27.8000392913818,7.2,-0.0134859783574939,7.27469635009766,-0.000799812085460871,136.200000762939,3.1846 -InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.349034428596497,1.0,5.99655437469482,184.020004272461,15.9949169158936,0.38055881857872,6.50589799880981,-0.345686554908752,1.0,-0.344698697328568,128.785415649414,0.0,-116.984245300293,1.12619996070862,6.15973749518162e-06,35.8995,404.672241210938,0.285031110048294,2.0,1.26832640171051,1.0,0.619441211223602,9.0,1.38800001144409,209.625915527344,69.0,0.0980260223150253,4.74510288238525,,1.0,4.65147495269775,-0.0554384179413319,80.8404998779297,0.379434138536453,43.5824394226074,2.0,0.00853497348725796,4.83396482467651,-0.00204255152493715,114.082997322083,1.57 -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,,1.0,12.9928302764893,689.070007324219,31.9728298187256,,,,1.0,-0.323054611682892,,0.0,,-0.927500009536743,,46.8109,744.509521484375,,6.0,0.860256254673004,1.65096366405487,,10.0,,,1935228928.0,0.50348836183548,7.27411651611328,,2.0,,-0.267260909080505,,,,3.11418685121107,0.0627587363123894,10.0411748886108,-0.0235917773097754,154.103996276855,1.4455 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.386944770812988,2.0,26.9851036071777,1384.0400390625,15.9979305267334,0.270559668540955,22.0387954711914,-0.442082673311234,2.0,-0.312786787748337,165.978012084961,0.0,-271.200805664062,-0.196199998259544,0.0796099454164505,76.823,982.750549316406,0.117103308439255,4.0,0.0384944416582584,2.94168281555176,0.729440331459045,12.0,3.43499994277954,447.483703613281,400.0,0.543883979320526,11.9879331588745,0.0,2.0,17.7034721374512,-0.370086222887039,281.505706787109,0.190817102789879,101.821151733398,7.02551020408163,0.168585374951363,12.1850347518921,-0.0214339457452297,256.171993255615,3.6004 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.368219345808029,0.0,0.0,226.020004272461,14.0082683563232,0.112448953092098,4.40127944946289,-0.0716832280158997,0.0,-0.330045133829117,32.9511833190918,0.0,-21.0055065155029,-0.344300001859665,0.121291793882847,23.3247,240.728927612305,0.23797918856144,2.0,0.118542492389679,0.0,0.887551069259644,0.0,-0.174999997019768,260.081207275391,29.0,0.126900359988213,1.0,0.0,0.0,2.82002735137939,-0.0846203714609146,227.130020141602,0.471505552530289,9.65576362609863,0.979591836734694,0.0128357857465744,3.99156379699707,0.00833440199494362,76.0579986572266,0.7181 -InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.296111881732941,1.0,3.0,233.009994506836,14.0142478942871,0.208928883075714,6.26408052444458,-0.0995898395776749,0.0,-0.324549853801727,63.4721832275391,0.0,-30.2551956176758,-0.266699999570847,0.0698928311467171,33.615,350.714263916016,0.213040709495544,1.0,0.0711288899183273,0.0,0.791071116924286,6.0,0.39300000667572,240.32585144043,60.0,0.0777793452143669,3.04182171821594,0.0,1.0,4.49176216125488,-0.0330088958144188,176.853668212891,0.546760857105255,19.2827243804932,1.8,-0.0127048436552286,4.96372127532959,0.00502702174708247,98.0839977264404,1.644 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.558023631572723,2.0,0.0,5.03999996185303,34.9720077514648,0.959777534008026,3.10332345962524,-0.406477183103561,2.0,-0.140288695693016,261.145935058594,0.0,-110.598403930664,2.42880010604858,1.33258529211311e-10,30.438,374.542022705078,0.431947857141495,0.0,5.89906930923462,1.0,0.040222454816103,2.0,3.02600002288818,10.944130897522,24.0,0.134521722793579,0.0,0.0,0.0,1.76284956932068,-0.0448405742645264,-250.201812744141,0.25,71.0552139282227,3.0,-0.0672608613967896,5.53557348251343,0.0448405742645264,165.833995819092,3.0682 -InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.42347463965416,0.0,7.0,619.0,12.1501264572144,0.198213070631027,11.7733011245728,-0.118964105844498,0.0,-0.210044160485268,83.559066772461,0.0,-50.1507263183594,0.457500010728836,0.057522889226675,49.671,567.954345703125,0.101195096969604,0.0,0.209306254982948,0.0,0.801786959171295,6.0,4.64499998092651,338.002777099609,135.0,0.00121112167835236,4.79707670211792,,1.0,9.90466690063477,-0.000284783745883033,254.443710327148,0.108760438859463,35.2253150939941,3.78698224852071,-0.000266181479673833,7.21517848968506,-4.99246998515446e-05,132.12099647522,3.4193 -InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.124999791383743,0.0,2.33209204673767,200.009994506836,15.9979429244995,0.327487200498581,5.6256537437439,-0.205546543002129,0.0,-0.386376291513443,100.482643127441,0.0,-63.067684173584,1.28670001029968,0.0174463987350464,32.8438,353.765655517578,0.398543655872345,0.0,1.65559685230255,1.0,0.672512769699097,7.0,1.12699997425079,206.346572875977,54.0,0.054429791867733,4.29827976226807,,2.0,3.28543782234192,-0.0200992170721292,105.863929748535,0.57377564907074,30.8310127258301,1.48760330578512,-0.00167577096726745,4.75661468505859,-0.00554914213716984,100.0759973526,1.7006 -InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.227137327194214,1.0,23.9253253936768,569.039978027344,15.9969263076782,0.376767963171005,15.6777324676514,-0.580209016799927,1.0,-0.35959130525589,188.2548828125,0.0,-289.905670166016,0.313499987125397,0.0562240518629551,63.9197,899.480651855469,0.088532991707325,2.0,0.0982822477817535,4.13085174560547,0.623232007026672,17.0,1.42200005054474,311.402465820312,272.0,0.325040847063065,12.2879676818848,,4.0,13.4082708358765,-0.166677996516228,123.147567749023,0.233461573719978,94.0629348754883,3.72889417360285,0.0722829103469849,8.95986270904541,-0.142746403813362,218.146994590759,2.1936 -InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.501121520996094,0.0,9.33957004547119,639.02001953125,31.973072052002,0.27599436044693,13.3450183868408,-0.152939736843109,0.0,-0.162665963172913,137.028289794922,0.0,-75.9329681396484,1.33379995822906,0.0520368739962578,55.232,673.006164550781,0.110181033611298,0.0,1.77902245521545,0.0,0.72400563955307,0.0,3.71399998664856,359.461151123047,122.0,0.0532336235046387,0.0,0.0,0.0,11.1802167892456,-0.0292586721479893,222.432876586914,0.291741669178009,68.0330963134766,9.14285714285714,0.00104014680255204,8.69213008880615,0.00268669822253287,160.22200012207,3.2728 -InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.381792634725571,2.0,5.66418409347534,252.029998779297,15.9987020492554,0.31064110994339,7.78151750564575,-0.337961375713348,2.0,-0.418272167444229,108.851921081543,0.0,-118.425231933594,0.625699996948242,0.094519004225731,32.8588,299.128326416016,0.16842657327652,3.0,0.391500502824783,1.0,0.68935889005661,5.0,0.00499999988824129,241.558624267578,74.0,0.372097313404083,1.3731781244278,0.0,0.0,5.73540210723877,-0.21013705432415,132.70671081543,0.361556887626648,38.1428642272949,4.5,0.0149889225140214,5.38503074645996,0.0649631768465042,120.062996864319,0.0979999999999999 -InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.330703794956207,1.0,77.639533996582,115.040000915527,78.9193344116211,0.593549489974976,6.15076971054077,-0.534182906150818,0.0,-0.383154273033142,248.903656005859,1.0,-224.008407592773,1.35769999027252,3.71296039247682e-07,48.8943,792.606689453125,0.412039548158646,1.0,1.84334933757782,3.53277564048767,0.406450539827347,9.0,2.28399991989136,170.444137573242,91.0,0.233535155653954,6.99654006958008,,4.0,3.6164071559906,-0.0624898485839367,-78.4595184326172,0.398048311471939,104.37718963623,1.97530864197531,-0.00782478600740433,8.51543426513672,-0.0594596602022648,275.882995605469,2.7297 -InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.280079066753387,0.0,7.81886053085327,140.020004272461,78.9183349609375,0.430418968200684,5.32074499130249,-0.244430005550385,0.0,-0.302464962005615,154.402374267578,0.0,-87.6833419799805,0.65939998626709,0.0016233311034739,38.5544,476.743927001953,0.348665714263916,1.0,0.434808373451233,0.333333343267441,0.569581031799316,7.0,1.07700002193451,204.323394775391,58.0,0.0304300915449858,5.65685415267944,,2.0,3.45694637298584,-0.00926522258669138,49.9210205078125,0.532572686672211,55.388111114502,1.8,-0.00133987504523247,5.85071229934692,-0.000647097884211689,165.976997375488,2.0313 -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.483993887901306,0.0,0.0,19.0400009155273,34.9720077514648,0.856419026851654,3.01243162155151,-0.483327746391296,0.0,-0.173516392707825,232.7626953125,0.0,-131.361709594727,2.39919996261597,0.239410102367401,30.988,362.415679931641,0.287034839391708,0.0,5.75616073608398,1.0,0.143580958247185,0.0,2.57599997520447,39.0232925415039,24.0,0.20918470621109,0.0,0.0,0.0,1.42655229568481,-0.0697282329201698,-193.739395141602,0.25,63.2616386413574,3.0,-0.104592353105545,5.69027423858643,0.0697282329201698,165.833995819092,2.5938 -InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.230781510472298,0.0,6.16618537902832,439.010009765625,14.0091009140015,0.242602318525314,8.92211246490479,-0.143269494175911,0.0,-0.319609463214874,90.5667495727539,0.0,-53.4844512939453,1.62080001831055,0.0244024898856878,45.506,538.196472167969,0.216382265090942,1.0,2.62699270248413,0.333333343267441,0.757397711277008,7.0,1.95299994945526,282.746887207031,88.0,0.0829566419124603,5.65685415267944,,2.0,6.7738037109375,-0.0558863766491413,192.180130004883,0.475317060947418,33.8098030090332,2.28571428571429,0.00952425319701433,6.75661468505859,0.00554840033873916,122.105997085571,2.061 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.299605965614319,1.0,8.66633987426758,271.049987792969,31.972677230835,0.409718602895737,8.34930324554443,-0.406939536333084,2.0,-0.32415696978569,164.026977539062,0.0,-162.914398193359,0.972699999809265,0.0283920206129551,43.6968,450.91650390625,0.426324337720871,2.0,0.946145296096802,0.333333343267441,0.590281367301941,6.0,1.63300001621246,236.313583374023,96.0,0.279083609580994,0.0,0.0,0.0,4.55273866653442,-0.215917870402336,72.2866058349609,0.326332598924637,65.6666488647461,5.53086419753086,0.0902719870209694,6.97463417053223,0.0347242802381516,152.13399887085,1.2432 -InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.115970864892006,1.0,15.1548948287964,157.039993286133,19.0012531280518,0.56435889005661,6.74043083190918,-0.563056588172913,0.0,-0.297420918941498,212.66389465332,1.0,-212.173141479492,1.91789996623993,0.0199876073747873,36.8315,443.977172851562,0.338004499673843,1.0,3.67834043502808,0.5,0.43564110994339,8.0,1.52100002765656,164.159957885742,112.0,0.399866342544556,6.26120090484619,,2.0,4.3274097442627,-0.233165442943573,-48.5039253234863,0.298063278198242,80.1368255615234,2.77777777777778,0.0451923012733459,5.92889308929443,0.0262911561876535,169.080994606018,2.5179 -InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.583950698375702,0.0,4.28382921218872,113.019996643066,34.9693794250488,0.524580895900726,4.82637166976929,-0.35140472650528,0.0,-0.358384728431702,173.55339050293,0.0,-116.25944519043,1.20899999141693,3.77002817852912e-10,33.1168,384.353973388672,0.4206662774086,0.0,1.46168100833893,1.0,0.475419104099274,7.0,1.31200003623962,157.288619995117,54.0,0.0881220549345016,4.29827976226807,,2.0,2.7960798740387,-0.0187772326171398,-16.264778137207,0.534971296787262,57.4187507629395,1.48760330578512,-0.0415751188993454,4.89050817489624,0.0168833639472723,123.517996788025,2.0456 -InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.351217061281204,2.0,6.0,639.0,12.2100791931152,0.226822033524513,14.0391998291016,-0.15022186934948,0.0,-0.306948035955429,115.479446411133,2.0,-76.4808349609375,0.774200022220612,0.0427185036242008,48.096,458.653198242188,0.052418939769268,0.0,0.599385619163513,0.0,0.773177981376648,2.0,5.2979998588562,393.639739990234,122.0,0.0027289274148643,0.0,0.0,0.0,12.7035465240479,-0.000875590892974287,278.160278320312,0.154963120818138,58.7928009033203,9.14285714285714,-0.000432746193837374,6.81155490875244,-1.97048047994031e-05,120.109996795654,3.699 -InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.435255587100983,2.0,8.99627590179443,515.02001953125,15.9959192276001,0.168737486004829,9.077317237854,-0.146667286753654,1.0,-0.308971345424652,65.4078674316406,1.0,-56.8527755737305,-0.980700016021729,0.086790569126606,43.162,502.193420410156,0.140975520014763,2.0,0.961772501468658,0.5,0.831262528896332,5.0,2.36100006103516,322.223052978516,118.0,0.267305880784988,5.14491653442383,0.0,0.0,7.00981187820435,-0.174462333321571,256.815185546875,0.35540983080864,25.3541126251221,3.26530612244898,0.0612367428839207,6.71383762359619,-0.0104256104677916,140.096996307373,2.0483 -InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.417928695678711,1.0,22.6604595184326,1102.02001953125,16.0060272216797,0.290978640317917,16.902307510376,-0.339552521705627,0.0,-0.380548357963562,164.474411010742,1.0,-191.930587768555,2.73169994354248,0.0830444917082787,77.0455,1156.4736328125,0.118719324469566,1.0,7.46218490600586,1.74020218849182,0.709021329879761,15.0,3.33800005912781,400.771240234375,339.0,0.255403369665146,13.3479442596436,0.0,4.0,13.4920330047607,-0.105805061757565,236.296829223633,0.265791296958923,92.9684524536133,4.5,-0.0223246999084949,11.5126485824585,0.0119964824989438,236.184993743896,4.5889 -InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.389119505882263,1.0,4.66418409347534,305.019989013672,16.0060253143311,0.152666792273521,8.052978515625,-0.111488282680511,1.0,-0.339880079030991,53.8116683959961,0.0,-39.2971572875977,-0.594299972057343,0.0672339573502541,31.541,246.400985717773,0.147607892751694,2.0,0.35319247841835,0.0,0.847333192825317,3.0,1.59099996089935,298.666229248047,65.0,0.270854264497757,1.04004192352295,0.0,0.0,6.32286167144775,-0.165358111262321,244.854568481445,0.432473361492157,18.9674243927002,7.2,0.0505840703845024,5.43781709671021,-0.0157024636864662,104.063997268677,1.3496 -InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.351365596055984,0.0,9.54790687561035,124.029998779297,34.9688529968262,0.504121005535126,5.2667670249939,-0.459944099187851,0.0,-0.382623672485352,181.867889404297,0.0,-165.930511474609,0.645900011062622,2.33963914908486e-09,34.7816,423.152557373047,0.435390651226044,0.0,0.417186796665192,1.65096366405487,0.495878964662552,8.0,1.6599999666214,178.894454956055,67.0,0.148981004953384,5.85380077362061,,3.0,2.9736659526825,-0.0269017349928617,-2.97342753410339,0.392114788293839,65.611083984375,1.70414201183432,-0.0489269830286503,5.26037120819092,-0.0059116818010807,139.516996383667,1.7512 -InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.285067856311798,0.0,3.33237051963806,233.009994506836,14.003077507019,0.267047643661499,6.06252098083496,-0.176055863499641,0.0,-0.326125860214233,84.1024932861328,0.0,-55.4460525512695,0.469500005245209,0.0600042417645454,35.1681,371.371765136719,0.254495233297348,1.0,0.220430254936218,0.0,0.732952356338501,6.0,0.526000022888184,230.831924438477,60.0,0.0343494042754173,3.96540641784668,,1.0,4.15586137771606,-0.0175299253314734,146.729431152344,0.494645655155182,26.4867706298828,1.8,-0.000353250652551651,4.67120838165283,0.000638590950984508,98.0839977264404,0.4285 -InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.432852923870087,0.0,4.0,473.010009765625,15.9949159622192,0.170198947191238,6.1277003288269,-0.114757001399994,0.0,-0.391967982053757,61.549991607666,0.0,-41.5002136230469,0.63510000705719,0.177841231226921,35.6828,355.050231933594,0.210864394903183,1.0,0.403352022171021,2.38110160827637,0.829801082611084,0.0,1.69400000572205,300.085571289062,43.0,0.0750840380787849,0.0,0.0,0.0,3.74582862854004,-0.0243248660117388,238.535598754883,0.58131068944931,22.2586669921875,2.8125,-0.011153245344758,6.17926454544067,-0.00209324085153639,100.0759973526,1.6593 -InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.424253761768341,0.0,0.0,176.020004272461,14.00927734375,0.239301681518555,3.57967972755432,-0.168483674526215,0.0,-0.361530423164368,77.5842819213867,0.0,-54.6242942810059,-1.48730003833771,0.214350298047066,24.3732,159.586837768555,0.299812614917755,2.0,2.21206140518188,0.0,0.760698318481445,0.0,-0.882000029087067,246.626907348633,19.0,0.0633089244365692,1.0,0.0,0.0,1.73914122581482,-0.0145403733476996,169.042617797852,0.466913968324661,25.1536922454834,4.0,-0.031295120716095,3.43915748596191,0.01418103184551,64.0469989776611,-2.1413 -InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.468889892101288,2.0,30.0001106262207,469.049987792969,31.9742794036865,0.329797059297562,9.14443302154541,-0.356996059417725,3.0,-0.280368059873581,130.29638671875,0.0,-141.042190551758,0.764599978923798,0.0758935287594795,47.5494,871.670166015625,0.242909789085388,4.0,0.584613144397736,1.5,0.670202970504761,8.0,-0.247999995946884,264.784118652344,119.0,0.38701993227005,4.30176639556885,2.0,0.0,6.22915744781494,-0.213902652263641,134.487731933594,0.258083432912827,51.4775657653809,2.08333333333333,0.154560446739197,8.55698871612549,-0.3128522336483,188.166997909546,0.2478 -InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.163647070527077,1.0,22.2123985290527,106.029998779297,34.9701538085938,0.59551477432251,5.71925735473633,-0.389138251543045,0.0,-0.297331571578979,221.377700805664,1.0,-144.658920288086,1.75279998779297,2.40792815020541e-07,41.8495,580.630432128906,0.362128287553787,1.0,3.0723078250885,1.65096366405487,0.404485195875168,8.0,1.58399999141693,150.364013671875,84.0,0.191833645105362,7.30836629867554,0.0,3.0,3.64815092086792,-0.0621572472155094,-71.013671875,0.454972088336945,82.2953262329102,1.99111111111111,0.00090843508951366,6.48543643951416,-0.0639977529644966,170.981995582581,2.8059 -InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.372665196657181,2.0,6.49827718734741,351.019989013672,15.9949169158936,0.240059077739716,8.3606653213501,-0.201168194413185,0.0,-0.395720273256302,90.7859497070312,0.0,-76.078125,-1.15129995346069,0.0607688538730145,39.6438,446.057952880859,0.140832811594009,2.0,1.32549166679382,0.0,0.759940922260284,6.0,-0.381000012159348,287.395751953125,107.0,0.163015842437744,4.19535875320435,0.0,1.0,6.67514133453369,-0.0769496932625771,196.609786987305,0.472192406654358,34.3335838317871,3.11111111111111,0.00411953218281269,5.8251485824585,-0.00846162531524897,126.093997001648,1.0065 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.419855803251266,2.0,0.0,37.0099983215332,16.0059242248535,0.459385305643082,2.83372569084167,-0.194468572735786,0.0,-0.382195264101028,128.948806762695,2.0,-54.5870552062988,0.408399999141693,3.28833743878931e-06,16.573,81.6017379760742,0.292572945356369,1.0,0.166790559887886,0.0,0.540614664554596,4.0,0.293000012636185,151.749786376953,14.0,0.137713983654976,0.0,0.0,0.0,2.00464487075806,-0.0556201115250587,22.8009757995605,0.704080760478973,36.1957511901855,0.0,-0.0122001171112061,2.27005553245544,-0.00103676482103765,82.9169979095459,1.4215 -InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.447873651981354,0.0,7.33957052230835,385.019989013672,31.973072052002,0.311560332775116,6.82339000701904,-0.141057908535004,0.0,-0.161834090948105,115.371421813965,0.0,-52.2340354919434,1.90980005264282,0.117497131228447,45.998,556.8154296875,0.277430057525635,0.0,3.64733600616455,0.0,0.688439667224884,0.0,2.99799990653992,254.930618286133,74.0,0.0553488358855247,0.0,0.0,0.0,4.12864780426025,-0.0290999952703714,139.559204101562,0.355240732431412,42.7222747802734,7.2,-0.0148008465766907,7.27791690826416,0.029118612408638,136.200000762939,2.4926 -InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.574246942996979,0.0,5.66418409347534,428.019989013672,15.9979429244995,0.249848306179047,6.07497835159302,-0.202096313238144,0.0,-0.419832170009613,99.0253448486328,0.0,-80.099235534668,0.28150001168251,0.137998476624489,36.1315,318.789672851562,0.340971559286118,2.0,0.0792422518134117,0.0,0.750151693820953,0.0,0.200000002980232,297.316528320312,54.0,0.183996796607971,0.0,1.0,0.0,3.16524577140808,-0.0877182856202126,198.29118347168,0.487601637840271,39.2478942871094,3.6734693877551,-0.0672216787934303,5.72285413742065,0.094958208501339,102.071997642517,-1.0966 -InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.171800553798676,0.0,8.07633781433105,106.040000915527,18.998405456543,0.559792518615723,5.38469791412354,-0.316320478916168,0.0,-0.275414705276489,223.112213134766,0.0,-126.073432922363,0.817099988460541,2.9413119051469e-08,35.222,338.637329101562,0.35824128985405,0.0,0.667652428150177,0.333333343267441,0.440207481384277,9.0,2.72399997711182,175.450134277344,88.0,0.12105143815279,5.65685415267944,,2.0,3.45567631721497,-0.0167280063033104,-47.6620826721191,0.365022003650665,88.9241256713867,2.28571428571429,-0.0118653699755669,4.95107555389404,0.000860255968291312,137.068996429443,2.2571 -InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.418481767177582,0.0,0.0,282.010009765625,15.9949159622192,0.24447375535965,4.7489333152771,-0.113398626446724,1.0,-0.29891049861908,76.6422653198242,0.0,-35.550350189209,1.30229997634888,0.246186017990112,30.136,284.8349609375,0.248741939663887,1.0,1.69598531723022,0.0,0.75552624464035,1.0,0.931999981403351,236.856674194336,29.0,0.119342818856239,0.0,0.0,0.0,2.39855337142944,-0.0247023515403271,160.214416503906,0.644374489784241,24.0272674560547,2.66666666666667,-0.0298556350171566,5.40824842453003,-0.00511342333629727,88.0649976730347,1.6215 -InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.42637825012207,0.0,28.2019500732422,631.039978027344,15.99928855896,0.186802923679352,10.5600671768188,-0.262373924255371,1.0,-0.372974097728729,102.204689025879,0.0,-143.551528930664,-0.541899979114532,0.10562202334404,56.1025,763.774658203125,0.312098205089569,1.0,0.293655604124069,5.67623996734619,0.813197076320648,11.0,1.3309999704361,444.921051025391,157.0,0.590838313102722,5.08567523956299,,4.0,6.14891386032104,-0.282817363739014,342.716369628906,0.246498793363571,55.918815612793,2.76543209876543,-0.110988728702068,9.28769397735596,0.165453568100929,196.116994857788,1.915 -InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.403744608163834,0.0,10.3320922851562,1339.01000976562,16.0059261322021,0.136379450559616,24.7533321380615,-0.115331873297691,1.0,-0.385165482759476,78.0627670288086,0.0,-66.015266418457,-2.75979995727539,0.0247193071991205,62.525,645.704162597656,0.0344454310834408,1.0,7.61649608612061,0.0,0.863620579242706,1.0,5.55900001525879,494.331176757812,239.0,0.121041655540466,2.20812511444092,0.0,0.0,23.2888069152832,-0.0234891343861818,416.268402099609,0.35413259267807,44.6826553344727,13.0909090909091,-0.0351925380527973,9.97931575775146,-0.00172985868994147,172.141995429993,4.4963 -InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.599985837936401,0.0,2.0,331.0,12.1100749969482,0.14242559671402,7.06001758575439,-0.0495194233953953,0.0,-0.170505166053772,52.6450424194336,0.0,-18.3039569854736,-1.04939997196198,0.0662573352456093,29.816,218.281509399414,0.104712717235088,0.0,1.10124039649963,0.0,0.85757440328598,0.0,3.75399994850159,316.98681640625,38.0,0.0,0.0,0.0,0.0,5.85296583175659,0.0,264.341796875,0.187427252531052,19.459285736084,5.33333333333333,0.0,4.8284273147583,0.0,72.0659980773926,2.5866 -InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.133333325386047,0.0,62.2741928100586,115.040000915527,34.9720077514648,0.713245034217834,6.08334445953369,-0.478443592786789,0.0,-0.173277124762535,274.11474609375,0.0,-183.875732421875,3.14479994773865,0.0444439761340618,50.909,845.779113769531,0.348664373159409,0.0,9.88976669311523,4.24264049530029,0.286754935979843,6.0,2.80200004577637,110.205825805664,83.0,0.148241385817528,5.3686580657959,,3.0,3.69193077087402,-0.061004500836134,-163.908935546875,0.208334013819695,105.347946166992,1.97530864197531,0.0393156111240387,8.34497451782227,-0.122636020183563,225.888994216919,4.4696 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.400683283805847,2.0,22.164493560791,494.070007324219,31.972677230835,0.339003592729568,11.3830013275146,-0.504025399684906,3.0,-0.324189305305481,163.716110229492,0.0,-243.41064453125,0.532599985599518,0.0916370451450348,56.7168,718.696838378906,0.271285682916641,4.0,0.283662766218185,1.31037068367004,0.660996437072754,9.0,0.953999996185303,319.217163085938,161.0,0.500825941562653,0.0,1.0,0.0,7.2518515586853,-0.35731640458107,155.501052856445,0.217999920248985,79.06396484375,5.48096885813149,0.0755857601761818,9.33009624481201,0.117517948150635,206.161997795105,0.3115 -InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.346540629863739,2.0,22.3686027526855,366.029998779297,78.9183349609375,0.491808772087097,10.1470565795898,-0.453611671924591,1.0,-0.325216621160507,238.894729614258,0.0,-220.340591430664,0.919700026512146,0.112866051495075,61.8115,963.81689453125,0.146880075335503,2.0,0.845848083496094,2.70160007476807,0.508191227912903,14.0,0.896000027656555,246.852478027344,217.0,0.220968261361122,12.6136083602905,,3.0,7.51139736175537,-0.0819059908390045,7.95774412155151,0.311814188957214,116.042449951172,2.98224852071006,-0.0102900052443147,9.43822479248047,-0.0587615855038166,254.041995048523,3.0751 -InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.528832495212555,0.0,3.99627590179443,674.010009765625,15.9949169158936,0.180914133787155,5.85132074356079,-0.109414093196392,1.0,-0.29856139421463,62.2124290466309,0.0,-37.6251220703125,0.969299972057343,0.304107397794724,44.236,759.186584472656,0.327584087848663,1.0,0.939542472362518,0.5,0.819085836410522,1.0,2.12700009346008,281.665771484375,73.0,0.118140250444412,3.96540641784668,0.0,0.0,2.15509128570557,-0.0253007356077433,219.453338623047,0.493609577417374,21.393497467041,0.665972944849116,-0.0258152820169926,7.6069188117981,-0.00740462262183428,136.108996391296,2.4017 -InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.275500684976578,0.0,1.16618525981903,154.009994506836,14.003077507019,0.435978353023529,4.97105169296265,-0.250219136476517,0.0,-0.302463263273239,164.422943115234,0.0,-94.3665390014648,0.206699997186661,0.00177269522100687,30.8544,300.981719970703,0.371585637331009,1.0,0.0427248887717724,0.0,0.564021646976471,7.0,0.535000026226044,212.712631225586,45.0,0.0153829231858253,3.04182171821594,,1.0,3.11506819725037,-0.00502963690087199,48.2896842956543,0.526972889900208,62.0097389221191,1.5,-0.00247410940937698,3.96410155296326,-0.000180991701199673,86.072998046875,1.2688
\ No newline at end of file +SMILES,VP-1,PNSA-2,khs.sssN,WNSA-1,DPSA-1,RNCG,WPSA-1,WNSA-2,nAtomLC,VP-3,ATSp1,Weta1.unity,ECCEN,BCUTp-1l,GraphShapeCoefficient,MLogP,PPSA-1,THSA,MDEC-33,khs.dssC,ATSc1,khs.dsCH,HeteroCycles,MDEO-12,FNSA-1,BCUTw-1h,ALogP,ATSc2,MDEC-23,ATSm2,FNSA-2,ATSc3,LogP,fragC,C2SP2,KierShape2,ATSc4,Wlambda3.unity,ALogp2,nAtomP,XLogP,TopologicalDiameter,HydrophobicGroups,FractionRotatableBonds,WK.unity,khs.aasC,C1SP2,KierShape3,WT.unity,nHBAcc,PolarSurfaceArea,ATSm5,FPSA-1,BCUTc-1l,Wnu1.unity,MolecularWeight,Kier2,khs.ssO,Wnu2.unity,PNSA-1,VP-0,MolarRefractivity +InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,4.91944360733032,-61.1007957458496,0.0,32.5943260192871,278.749542236328,0.374400407075882,152.529006958008,-26.2892036437988,3.0,2.4175922870636,847.81689453125,0.406467318534851,119.0,6.36878108978271,5.0,2.67000007629395,354.504577636719,418.125213623047,5.67623996734619,0.0,0.015455124899745,0.0,0.0,0.0,0.176068171858788,14.0091028213501,0.961300015449524,-0.00742755923420191,6.5518536567688,13.1661853790283,-0.142009139060974,0.00429212581366301,3.5156,868.010009765625,4.0,4.48148148148148,-0.00341051910072565,6.94456815719604,0.924097716808319,7.0,2.83299994468689,6.0,0.0,0.153846153846154,0.263270407915115,3.0,0.0,2.47933884297521,10.1475286483765,1.0,26.02,16.8309268951416,0.823931813240051,-0.336046010255814,0.113481014966965,158.138996124268,4.48148155212402,,0.202158421278,75.7550201416016,8.96410179138184,59.0324 +InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.40470051765442,-80.3437576293945,0.0,59.1396179199219,41.8965072631836,0.123182572424412,74.4529190063477,-29.365894317627,0.0,1.65868926048279,575.871765136719,0.53068733215332,90.0,6.89796876907349,4.0,2.55999994277954,203.699813842773,365.503143310547,1.0,0.0,0.0,0.0,0.0,0.0,0.442686527967453,12.1501121520996,1.94780004024506,0.0,8.59655952453613,11.0,-0.219816878437996,0.0,2.8398,271.0,8.0,2.93877551020408,0.0,4.5118088722229,3.7939248085022,10.0,3.22399997711182,5.0,0.0,0.0,0.244713023304939,0.0,0.0,1.38271604938272,6.84003973007202,0.0,0.0,6.0,0.557313501834869,-0.18704180419445,2.32200081384804e-09,120.109996795654,2.93877553939819,0.0,0.340382635593414,161.803314208984,5.61880207061768,43.948 +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,7.45107460021973,-480.593688964844,0.0,188.51335144043,-186.306701660156,0.277961194515228,90.1624908447266,-253.704238891602,6.0,4.25868463516235,1788.92126464844,0.506522119045258,301.0,6.2119197845459,9.0,2.33999991416931,170.795440673828,495.011779785156,1.53261888027191,0.0,0.276212781667709,0.0,0.0,0.0,0.676461040973663,34.9729804992676,4.09600019454956,-0.0928479954600334,12.3619976043701,31.0907783508301,-0.910391926765442,-0.105688974261284,5.5995,520.059997558594,10.0,6.01171875,0.0800458118319511,6.71311855316162,16.7772159576416,6.0,3.36500000953674,10.0,0.0,0.142857142857143,0.207763984799385,4.0,0.0,3.27662105889352,10.9987659454346,1.0,20.23,60.6526908874512,0.323538959026337,-0.374137967824936,0.142199277877808,361.417990684509,6.01171875,,0.247448742389679,357.102142333984,13.7354831695557,86.1928 +InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,5.09583711624146,-46.6452178955078,0.0,38.7878303527832,245.894943237305,0.278719544410706,143.883483886719,-19.9361972808838,9.0,2.04791855812073,458.41357421875,0.615327477455139,96.0,5.13166809082031,7.0,2.23000001907349,336.647796630859,427.400665283203,0.0,0.0,0.0292395427823067,0.0,0.0,0.0,0.212336719036102,78.9185180664062,-0.776300013065338,-0.011964843608439,0.0,13.6526756286621,-0.109136983752251,-0.0024591232649982,3.7418,553.010009765625,0.0,8.0,-0.000189749858691357,10.1167287826538,0.602641701698303,0.0,4.93900012969971,8.0,6.0,0.75,0.415052682161331,0.0,0.0,8.0,11.4089412689209,0.0,0.0,10.6526756286621,0.787663280963898,-0.196196123957634,0.0421954095363617,175.991996765137,8.0,0.0,0.0710676908493042,90.7528533935547,7.91370868682861,47.17 +InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,3.07477331161499,-201.308700561523,,80.3037948608398,-12.6842460632324,0.364716380834579,75.3002777099609,-79.4095993041992,2.0,1.33477747440338,481.136322021484,0.156456634402275,108.0,3.66212797164917,5.0,1.67999994754791,190.89128112793,273.164276123047,1.65096366405487,0.0,0.254011958837509,1.0,0.0,0.0,0.516077697277069,16.016996383667,-0.699299991130829,-0.0572173036634922,7.48569059371948,13.9373016357422,-0.510331153869629,0.0199058409780264,1.6361,157.050003051758,5.0,4.296875,-0.0163180157542229,3.84653687477112,0.489020496606827,12.0,1.37100005149841,6.0,0.0,0.166666666666667,0.189520612359047,3.0,1.0,2.49307479224377,6.56374788284302,1.0,83.12,17.0405712127686,0.483922302722931,-0.385973542928696,0.0206688661128283,162.079996109009,4.296875,,0.393303632736206,203.575531005859,5.92857313156128,42.3163 +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%29,5.26710891723633,-366.845520019531,,95.0443572998047,7.85490608215332,0.204258933663368,98.500015258789,-161.38883972168,2.0,2.96345019340515,1080.85302734375,0.293889671564102,210.0,4.33389711380005,7.0,2.23000001907349,223.895843505859,298.967010498047,2.67269611358643,3.0,0.415953427553177,0.0,1.0,0.0,0.491072684526443,15.9969263076782,0.0842000022530556,-0.294875830411911,7.5181999206543,19.6610164642334,-0.833859622478485,0.26962611079216,1.2522,628.049987792969,5.0,5.32544378698225,-0.326041221618652,5.33562183380127,0.00708964001387358,8.0,2.11100006103516,8.0,1.0,0.111111111111111,0.20197357237339,1.0,2.0,2.29072315558802,8.85387229919434,5.0,82.25,35.7520942687988,0.508927285671234,-0.34783923625946,0.136426642537117,220.142994880676,5.32544374465942,,0.260941922664642,216.040939331055,9.29096126556396,58.317 +InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,3.22100710868835,-112.863876342773,,57.4962310791016,107.817512512207,0.461772978305817,100.329154968262,-44.8377075195312,3.0,1.35586738586426,500.467834472656,0.25849387049675,90.0,5.16094017028809,5.0,2.33999991416931,252.544982910156,356.731475830078,1.0,0.0,0.0568943209946156,1.0,0.0,0.0,0.364302814006805,15.9979429244995,1.67340004444122,-0.0203997883945704,6.4474196434021,10.3320922851562,-0.284096926450729,-4.73992258775979e-05,2.1207,310.010009765625,6.0,4.0,-0.0117712048813701,5.24808931350708,2.80026745796204,7.0,1.98300004005432,6.0,0.0,0.2,0.285165905952454,2.0,1.0,2.28571428571429,7.35485410690308,0.0,20.23,7.66418409347534,0.635697185993195,-0.386328637599945,0.0574189014732838,124.097996711731,4.0,,0.229026556015015,144.727462768555,5.74817848205566,42.0078 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,3.68592405319214,-152.735397338867,,53.6871032714844,130.405136108398,0.315129160881042,105.758750915527,-60.9882698059082,3.0,1.41978800296783,538.579895019531,0.252197504043579,126.0,3.89814376831055,6.0,2.11999988555908,264.855926513672,294.9072265625,1.65096366405487,0.0,0.343913793563843,1.0,0.0,0.516397774219513,0.336710572242737,15.998703956604,0.204099997878075,-0.139459997415543,7.9441785812378,13.3283681869507,-0.38250145316124,-0.0706979557871819,1.6034,352.029998779297,5.0,4.88888888888889,0.0953141078352928,6.61984872817993,0.0416568107903004,10.0,1.01199996471405,7.0,0.0,0.25,0.289070516824722,3.0,1.0,2.77777777777778,9.21008777618408,1.0,46.53,12.9925518035889,0.663289427757263,-0.38297963142395,0.0251304656267166,156.095995903015,4.88888883590698,,0.256108850240707,134.450790405273,6.78021812438965,44.6633 +InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.0746955871582,-24.440710067749,0.0,12.563325881958,227.547302246094,0.653121173381805,82.8508224487305,-7.54953527450562,0.0,1.57469546794891,296.036651611328,0.394418478012085,45.0,4.66637229919434,3.0,2.00999999046326,268.219573974609,243.616104125977,0.0,0.0,0.0754449218511581,0.0,0.0,0.0,0.131671518087387,15.9949159622192,-1.95070004463196,-0.023737970739603,3.04182171821594,7.33209180831909,-0.0791238471865654,-0.0129378978163004,1.3114,319.010009765625,0.0,2.34375,-0.00100534723605961,2.1512758731842,3.80523037910461,0.0,1.3289999961853,4.0,3.0,0.0,0.109486974775791,0.0,0.0,1.5,4.48822069168091,1.0,20.23,1.33209192752838,0.868328511714935,-0.392487674951553,0.147884875535965,88.0649976730347,2.34375,0.0,0.372799158096313,40.6722526550293,4.56009769439697,29.0918 +InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,2.91269135475159,-101.437149047852,,63.5103797912598,38.1612777709961,0.495194613933563,77.8586654663086,-38.1394309997559,2.0,1.25806415081024,442.905914306641,0.166285023093224,77.0,3.85621619224548,5.0,2.00999999046326,207.076019287109,328.80126953125,0.333333343267441,0.0,0.162755757570267,1.0,0.0,0.0,0.449252367019653,34.9688529968262,1.38409996032715,-0.0641821697354317,6.59753942489624,11.2838296890259,-0.269786268472672,-0.011807625181973,2.1525,124.019996643066,5.0,3.2396694214876,0.00860602036118507,3.60055303573608,1.91573286056519,8.0,1.00699996948242,6.0,0.0,0.111111111111111,0.241795659065247,2.0,1.0,2.0,5.49092864990234,1.0,17.07,6.61592149734497,0.550747632980347,-0.297402024269104,7.81521052317657e-08,135.52899646759,3.23966932296753,,0.344272375106812,168.914733886719,5.42889308929443,36.8395 +InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,6.00496053695679,-123.067451477051,,81.4877700805664,64.3005142211914,0.0934474021196365,109.595497131348,-53.7965660095215,2.0,3.4992253780365,1181.72241210938,0.473366409540176,212.0,6.90472459793091,8.0,2.55999994277954,250.715621948242,437.130737304688,0.333333343267441,0.0,0.00778403365984559,0.0,0.0,0.0,0.426451623439789,31.973072052002,3.09439992904663,-7.53078056732193e-05,7.16293048858643,24.4673233032227,-0.281534671783447,-0.0047908453270793,4.486,443.019989013672,12.0,5.77777777777778,-0.000177898575202562,8.0392484664917,9.5753116607666,6.0,2.39199995994568,9.0,0.0,0.2,0.299007266759872,2.0,0.0,3.59183673469388,10.9824352264404,0.0,50.6,20.0187110900879,0.573548376560211,-0.204243555665016,0.0814834609627724,208.265998840332,5.77777767181396,,0.186506867408752,186.415100097656,8.89349842071533,64.598 +InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,2.26041460037231,-38.100887298584,0.0,28.2686939239502,146.575653076172,0.607515275478363,75.4810028076172,-12.2723722457886,0.0,0.809419989585876,285.550262451172,0.142857104539871,45.0,5.68480348587036,3.0,2.00999999046326,234.338821411133,295.506439208984,0.0,0.0,0.0790878608822823,0.0,1.0,0.0,0.272470116615295,14.0142469406128,0.165000006556511,-0.045289009809494,2.55577230453491,7.33237028121948,-0.118288263678551,0.00784213375300169,1.39,154.009994506836,2.0,2.34375,-0.00532555440440774,3.4236261844635,0.0272250007838011,6.0,0.140000000596046,4.0,0.0,0.0,0.26371306180954,1.0,2.0,1.5,4.99835348129272,1.0,12.89,1.0,0.727529883384705,-0.326800286769867,0.0224294420331717,86.072998046875,2.34375,0.0,0.292619794607162,87.7631759643555,4.25661468505859,28.974 +InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,3.55177116394043,,0.0,,,,,,0.0,2.19974064826965,414.335418701172,,-1179869184.0,5.78997755050659,3.0,1.78999996185303,,,0.0,0.0,0.130238905549049,0.0,1.0,0.0,,126.904472351074,,-0.101551689207554,2.14913988113403,10.4502935409546,,0.0528423488140106,1.1645,184.029998779297,0.0,2.52,-0.0143275251612067,,,0.0,2.8989999294281,4.0,0.0,0.0,,1.0,0.0,1.48760330578512,,0.0,3.88,3.95173740386963,,-0.365228414535522,,121.525997161865,3.92000007629395,0.0,,,8.10499858856201,34.762 +InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,3.2197105884552,-113.490051269531,,44.5504722595215,153.569915771484,0.401069730520248,103.674980163574,-43.6937370300293,4.0,1.10322093963623,410.590240478516,0.199989646673203,107.0,3.8363950252533,6.0,2.11999988555908,269.285247802734,298.091583251953,0.0,0.0,0.245297655463219,0.0,0.0,0.333333343267441,0.300558865070343,15.9959182739258,0.365399986505508,-0.0937759652733803,3.79983568191528,10.9962759017944,-0.294778913259506,-0.108415715396404,1.0577,310.019989013672,6.0,4.7603305785124,0.0994012281298637,7.42822504043579,0.133517161011696,7.0,0.558000028133392,7.0,0.0,0.3,0.364526510238647,1.0,0.0,3.11111111111111,9.0657901763916,1.0,29.46,6.66418409347534,0.699441134929657,-0.393394947052002,0.0176238417625427,128.085996627808,4.76033067703247,,0.163007482886314,115.715339660645,5.65642690658569,39.0228 +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%2C1-3H3,10.3153896331787,-332.171936035156,0.0,103.333312988281,572.498413085938,0.143050521612167,574.76806640625,-273.533325195312,26.0,3.73256421089172,924.474060058594,0.387450277805328,593.0,3.47019100189209,15.0,2.55999994277954,697.983764648438,739.588195800781,0.0,0.0,1.10208320617676,0.0,0.0,1.89736664295197,0.152386233210564,30.973762512207,-2.03069996833801,-0.837706208229065,0.0,37.7298355102539,-0.403381198644638,0.350542187690735,4.5944,3446.080078125,0.0,19.7530864197531,0.190811038017273,29.4801406860352,4.12374258041382,5.0,2.78999996185303,16.0,6.0,0.84,0.378343433141708,0.0,0.0,18.1728395061728,35.187931060791,7.0,82.26,39.2871360778809,0.847613751888275,-0.379668653011322,0.0458835773169994,359.164992332458,19.7530860900879,6.0,0.116325177252293,125.4853515625,17.1354961395264,102.6435 +InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,3.48715615272522,-114.887886047363,,40.7412452697754,166.101821899414,0.325333058834076,103.916175842285,-43.6962928771973,2.0,1.56761157512665,544.865600585938,0.181828379631042,122.0,3.96684646606445,6.0,2.11999988555908,273.220184326172,306.492858886719,1.65096366405487,0.0,0.443446218967438,1.0,0.0,0.40824830532074,0.281639516353607,15.998703956604,0.0182000007480383,-0.215441599488258,7.30836629867554,13.6604595184326,-0.302067428827286,-0.00253133801743388,1.5163,352.029998779297,5.0,4.88888888888889,-0.116136096417904,6.04927015304565,0.000331240007653832,10.0,0.910000026226044,7.0,0.0,0.25,0.241074323654175,3.0,1.0,2.49307479224377,9.23883056640625,1.0,35.53,14.8773059844971,0.718360483646393,-0.377073138952255,0.0158228501677513,156.095995903015,4.88888883590698,,0.329411387443542,107.118370056152,7.03414583206177,44.9335 +InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.65168023109436,-202.604293823242,0.0,93.5639266967773,-305.882202148438,0.16666667163372,0.0,-61.9730491638184,8.0,2.89285707473755,708.911071777344,0.500005602836609,34.0,8.03598403930664,2.0,1.01999998092651,0.0,305.882202148438,0.0,0.0,0.292480915784836,0.0,0.0,0.0,1.0,34.9739570617676,3.37639999389648,-0.109680347144604,0.0,18.7104244232178,-0.662360489368439,-0.146240457892418,3.7268,7.05999994277954,0.0,1.75,0.109680347144604,1.53310132026672,11.4000768661499,0.0,3.88199996948242,3.0,0.0,0.142857142857143,0.0725689083337784,0.0,0.0,2.22222222222222,3.56459021568298,0.0,0.0,0.0,0.0,-0.136371359229088,0.284953147172928,236.739994049072,1.75,0.0,0.284954994916916,305.882202148438,7.80336046218872,40.58 +InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,2.57668209075928,-191.923156738281,0.0,46.7846641540527,-5.18846321105957,0.308400213718414,45.2109603881836,-58.2117919921875,10.0,1.08977091312408,254.938232421875,0.511610507965088,55.0,3.15900444984436,3.0,1.46000003814697,149.059677124023,200.424652099609,0.0,0.0,0.504469215869904,0.0,0.0,0.0,0.508553147315979,19.0020351409912,1.22920000553131,-0.111231498420238,0.0,11.6592321395874,-0.632766962051392,-0.275249153375626,1.6577,199.050003051758,0.0,2.56,0.0797630771994591,2.36294865608215,1.5109326839447,0.0,2.16799998283386,4.0,0.0,0.222222222222222,0.12541276216507,0.0,0.0,1.99111111111111,4.72070169448853,1.0,20.23,10.5413064956665,0.491446882486343,-0.383757025003433,0.218857690691948,152.045994758606,2.55999994277954,0.0,0.28059196472168,154.248138427734,5.53642177581787,27.2488 +InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,5.8783073425293,-142.414169311523,0.0,92.7334518432617,304.818481445312,0.3845494389534,278.441436767578,-86.7645874023438,3.0,2.8702826499939,1162.05151367188,0.376787781715393,154.0,6.2446436882019,5.0,3.0,457.029876708984,599.707702636719,3.53277564048767,0.0,0.0750797763466835,0.0,0.0,0.0,0.249837622046471,15.9949188232422,3.29410004615784,-0.0243459865450859,5.11154460906982,16.3320922851562,-0.233756601810455,-0.0112260207533836,4.2956,1360.01000976562,0.0,4.3491124260355,-0.00184562150388956,7.20703744888306,10.851095199585,7.0,5.95699977874756,6.0,0.0,0.125,0.205011203885078,4.0,0.0,3.25,11.8794393539429,0.0,20.23,27.3246440887451,0.750162363052368,-0.385067731142044,0.0911595746874809,196.163994789124,4.34911251068115,0.0,0.302158802747726,152.211380004883,11.6019144058228,70.2438 +InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.27456378936768,-113.357055664062,,39.9087104797363,60.4768218994141,0.400645881891251,58.9209175109863,-35.6362609863281,0.0,0.881731867790222,310.432037353516,0.144703090190887,54.0,4.70625352859497,3.0,1.89999997615814,187.42431640625,195.154006958008,1.0,0.0,0.121545106172562,0.0,0.0,0.0,0.40381321310997,15.9982585906982,0.277200013399124,-0.0249763056635857,4.29827976226807,8.66418361663818,-0.360582768917084,-0.0598856881260872,1.0978,140.020004272461,6.0,2.52,0.0249763056635857,2.79102730751038,0.076839841902256,8.0,1.08299994468689,4.0,0.0,0.0,0.168263018131256,2.0,0.0,1.48760330578512,5.00467491149902,0.0,40.46,2.66418385505676,0.596186757087708,-0.382762879133224,2.2290027601457e-08,104.063997268677,2.51999998092651,,0.442315936088562,126.947486877441,4.20382833480835,29.7716 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.60151720046997,-245.351318359375,0.0,92.2142181396484,-104.440826416016,0.340445816516876,52.4855308532715,-93.3302154541016,3.0,1.8295065164566,686.434875488281,0.274020254611969,83.0,5.33533525466919,4.0,1.78999996185303,137.976684570312,297.831024169922,4.24264049530029,1.0,0.155389010906219,0.0,0.0,0.0,0.637279748916626,34.9701538085938,1.86360001564026,-0.0541837848722935,5.3686580657959,15.4017524719238,-0.644992232322693,0.0290083233267069,2.8768,146.039993286133,5.0,3.6,-0.127295270562172,3.81721591949463,3.47300505638123,9.0,1.90900003910065,5.0,0.0,0.0909090909090909,0.207490473985672,3.0,1.0,1.97530864197531,6.25786113739014,2.0,44.08,35.3612976074219,0.362720280885696,-0.344606131315231,0.0550604090094566,184.988995552063,3.59999990463257,,0.334952294826508,242.417510986328,6.94705104827881,45.9195 +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%2C9H2,8.03370666503906,-654.461791992188,0.0,177.477325439453,50.6947364807129,0.168771281838417,208.992568969727,-406.857299804688,0.0,4.77203464508057,1623.82202148438,0.471609205007553,512.0,4.93945121765137,11.0,2.89000010490417,336.180877685547,410.040802001953,15.5104522705078,2.0,0.666153132915497,0.0,2.0,1.94196712970734,0.459226787090302,16.0008010864258,0.091399997472763,-0.294239223003387,21.7918262481689,30.6567363739014,-1.05275297164917,0.161400079727173,2.9014,1336.06005859375,10.0,7.55264723378941,-0.280518293380737,8.24864673614502,0.00835395976901054,9.0,-0.104000002145767,12.0,0.0,0.0714285714285714,0.21098780632019,4.0,2.0,3.45303210463734,13.4200630187988,4.0,100.88,48.4113464355469,0.540773212909698,-0.410923898220062,0.1297787129879,324.202991485596,7.55264711380005,2.0,0.255570888519287,285.486145019531,13.16273021698,91.1036 +InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,1.3789439201355,-58.2031211853027,0.0,35.8988761901855,-21.5539436340332,0.624770998954773,30.3510913848877,-14.9809417724609,4.0,0.179284289479256,90.679801940918,0.333333343267441,14.0,3.68024802207947,2.0,1.46000003814697,117.91837310791,194.657012939453,0.0,0.0,0.172033786773682,0.0,0.0,0.0,0.5418701171875,34.9693794250488,0.577199995517731,-0.0367455296218395,0.0,5.11792278289795,-0.226127535104752,-0.0858949795365334,0.74878,13.0200004577637,0.0,3.0,0.0366236157715321,1.40178251266479,0.3331598341465,2.0,0.26800000667572,3.0,0.0,0.0,0.229046210646629,0.0,0.0,4.0,2.19464612007141,1.0,23.79,0.0,0.458129912614822,-0.26073494553566,0.121736347675323,73.4819984436035,3.0,0.0,0.239535376429558,139.472320556641,2.7882137298584,16.333 +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%29,3.04669237136841,-324.697052001953,0.0,86.7695083618164,-18.9944858551025,0.214274138212204,79.0351181030273,-132.213775634766,3.0,1.18732845783234,478.036590576172,0.165690019726753,112.0,4.06132793426514,5.0,1.67999994754791,194.098327636719,120.429321289062,2.94168281555176,2.0,0.504102468490601,0.0,1.0,0.0,0.523323774337769,15.9992866516113,-0.203099995851517,-0.232951000332832,5.24148273468018,13.660737991333,-0.79740697145462,-0.17574118077755,-2.1914,157.050003051758,5.0,4.296875,0.276300132274628,4.65540742874146,0.0412496104836464,12.0,-0.569000005722046,6.0,0.0,0.166666666666667,0.217857360839844,2.0,2.0,2.77777777777778,7.46286296844482,5.0,93.15,13.6567354202271,0.476676195859909,-0.345056593418121,0.0237820222973824,162.079996109009,4.296875,0.0,0.352408170700073,213.092819213867,5.89018821716309,34.271 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.21164083480835,-120.444030761719,,57.1181869506836,137.446029663086,0.412481009960175,113.969665527344,-49.8189849853516,0.0,1.9888436794281,761.106994628906,0.277028769254684,151.0,5.38322877883911,6.0,2.67000007629395,275.536865234375,351.009399414062,2.38110160827637,0.0,0.0548681356012821,0.0,0.0,0.0,0.33385294675827,15.9949178695679,1.85249996185303,-0.0177934914827347,11.3998241424561,14.3320922851562,-0.29118949174881,-0.00858548190444708,3.0592,420.010009765625,10.0,4.48148148148148,-0.00100874260533601,6.95382070541382,3.43175625801086,13.0,2.57100009918213,7.0,0.0,0.0714285714285714,0.298431128263474,3.0,0.0,2.26843100189036,9.5096092224121,0.0,20.23,13.9962759017944,0.66614705324173,-0.359803706407547,0.111192032694817,160.130995750427,4.48148155212402,,0.15756644308567,138.0908203125,7.14336585998535,53.5428 +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%2C1-5H3,6.82210254669189,-93.4315185546875,1.0,28.9509696960449,483.094207763672,0.186859801411629,310.351989746094,-54.4235954284668,18.0,2.33172631263733,808.315673828125,0.386240124702454,263.0,4.93011665344238,9.0,2.33999991416931,532.795715332031,566.634460449219,0.25,0.0,0.763079643249512,0.0,0.0,0.0,0.085324838757515,15.9979295730591,1.19749999046326,-0.528468549251556,4.36449432373047,20.1552925109863,-0.160398244857788,0.049226138740778,0.299300000000001,1810.05004882812,0.0,12.0554016620499,0.381618171930313,5.53600549697876,1.43400621414185,0.0,1.34300005435944,10.0,0.0,0.705882352941177,0.0760278776288033,0.0,0.0,9.6,12.7351198196411,5.0,41.36,27.649845123291,0.914675176143646,-0.352269172668457,0.174771621823311,234.145994186401,12.055401802063,4.0,0.390524536371231,49.7014770507812,12.4775476455688,72.8347 +InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,3.78912019729614,-72.9094009399414,,38.6259498596191,162.957382202148,0.424511551856995,99.102294921875,-27.0579605102539,3.0,1.73921644687653,576.357177734375,0.267351120710373,113.0,3.87368440628052,6.0,2.45000004768372,267.037475585938,323.928070068359,1.31037068367004,0.0,0.13846130669117,1.0,0.0,0.0,0.280450463294983,15.9949169158936,1.39269995689392,-0.0564054474234581,8.04132747650146,11.3320922851562,-0.196459054946899,-0.0115168718621135,2.6225,419.010009765625,4.0,4.13265306122449,-0.00465531554073095,6.18366813659668,1.93961334228516,8.0,2.42300009727478,7.0,0.0,0.181818181818182,0.300380915403366,2.0,1.0,2.5,8.42643928527832,1.0,17.07,8.66418361663818,0.719549536705017,-0.297409385442734,0.0989014431834221,136.108996391296,4.13265323638916,,0.167257353663445,104.080085754395,6.87234973907471,45.9185 +InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,3.17242455482483,-50.1689796447754,0.0,31.5360679626465,185.256408691406,0.527802407741547,98.2853088378906,-18.0762519836426,8.0,1.75616919994354,337.836486816406,0.502991616725922,52.0,3.8460476398468,4.0,2.11999988555908,272.781860351562,317.218811035156,1.0,0.0,0.130903840065002,1.0,0.0,0.0,0.242918908596039,16.0059242248535,-0.000899999984540045,-0.0452871806919575,2.82842707633972,7.33209180831909,-0.139239400625229,-0.0154798505827785,1.8675,385.010009765625,0.0,3.9375,-0.00441589532420039,2.81636714935303,8.10000017281709e-07,1.0,2.52600002288818,5.0,5.0,0.428571428571429,0.136578574776649,0.0,1.0,2.8125,5.46402645111084,1.0,17.07,4.66418409347534,0.757081091403961,-0.388755083084106,0.145182952284813,100.0759973526,3.9375,0.0,0.339378952980042,87.5254669189453,5.84740591049194,34.683 +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%29,7.1980767250061,-144.921432495117,,54.7416076660156,353.629577636719,0.238273590803146,249.936996459961,-79.993293762207,9.0,2.90296697616577,984.041931152344,0.393200010061264,386.0,4.78816223144531,12.0,2.89000010490417,452.803283691406,508.519561767578,1.65096366405487,1.0,0.278708189725876,0.0,0.0,0.200000002980232,0.17967002093792,15.9982633590698,-1.3811000585556,-0.146171599626541,7.8262038230896,20.3286457061768,-0.262549757957458,-0.0354526564478874,5.0338,1594.03002929688,6.0,10.7479338842975,0.0979612991213799,6.90866565704346,1.90743720531464,10.0,4.56300020217896,13.0,6.0,0.473684210526316,0.162980988621712,2.0,1.0,8.0,12.5465803146362,2.0,41.82,21.9928302764893,0.820329964160919,-0.371990591287613,0.174738079309464,238.180994033813,10.7479343414307,,0.274620592594147,99.173713684082,12.0618238449097,80.7108 +InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,3.09583687782288,-32.9122085571289,0.0,39.9461441040039,147.099349975586,0.475564211606979,93.7277908325195,-12.0331792831421,5.0,1.04791843891144,225.033569335938,0.571345448493958,24.0,5.20174741744995,3.0,1.78999996185303,256.356903076172,365.614471435547,0.0,0.0,0.0292395427823067,0.0,0.0,0.0,0.298832684755325,78.9185180664062,0.375699996948242,-0.0119648426771164,0.0,9.6526756286621,-0.0900188907980919,-0.00245911232195795,2.1814,149.009994506836,0.0,4.0,-0.000189699014299549,3.11991429328918,0.141150489449501,0.0,2.66300010681152,4.0,2.0,0.5,0.291498720645905,0.0,0.0,4.0,4.32122135162354,0.0,0.0,6.65267562866211,0.701167285442352,-0.196192249655724,0.103856801986694,127.947998046875,4.0,0.0,0.174144893884659,109.257553100586,5.08528137207031,28.702 +InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,4.10095357894897,-72.6725463867188,0.0,35.5442924499512,292.406921386719,0.339177906513214,167.210006713867,-32.7231712341309,11.0,1.40887856483459,421.639038085938,0.427370846271515,137.0,4.11067056655884,8.0,2.23000001907349,371.344696044922,396.000427246094,0.0,1.0,0.272670775651932,1.0,0.0,0.5,0.175307229161263,15.9959192276001,-0.57940000295639,-0.184270486235619,2.00414514541626,10.9962759017944,-0.161393240094185,0.0762014463543892,2.2959,566.02001953125,1.0,8.1,-0.0233154874294996,12.4796695709229,0.335704356431961,5.0,3.02099990844727,9.0,4.0,0.7,0.415475010871887,0.0,2.0,7.90123456790123,14.064769744873,2.0,26.3,7.66418409347534,0.824692785739899,-0.312303423881531,0.0291178934276104,140.096996307373,8.10000038146973,1.0,0.0835821032524109,78.9377670288086,7.13648748397827,45.298 +InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,4.88962888717651,-47.3942527770996,0.0,18.7655353546143,290.562805175781,0.332225292921066,131.339370727539,-18.3621311187744,4.0,3.18002581596375,786.697631835938,0.47026339173317,110.0,6.29935789108276,5.0,2.33999991416931,338.998260498047,355.949096679688,0.0,0.0,0.0502910949289799,0.0,0.0,0.0,0.125016137957573,14.0040845870972,-0.0348000004887581,-0.0120915835723281,2.82842707633972,12.3323707580566,-0.122328661382198,-0.0113337887451053,0.1977,1024.02001953125,0.0,3.04709141274238,0.00287771923467517,5.52574396133423,0.00121103995479643,0.0,1.442999958992,6.0,2.0,0.0833333333333333,0.247775599360466,0.0,0.0,2.77777777777778,8.32565498352051,2.0,55.28,9.49855613708496,0.874983847141266,-0.326083183288574,0.143875032663345,148.123996734619,3.04709148406982,0.0,0.192424163222313,48.4354705810547,8.56047821044922,54.4862 +InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,4.42894697189331,-211.945053100586,0.0,112.985336303711,41.3953666687012,0.332711577415466,133.538619995117,-105.233222961426,0.0,1.8629777431488,700.469360351562,0.533266305923462,240.0,3.96604681015015,9.0,2.45000004768372,268.953582763672,386.760223388672,1.53261888027191,0.0,0.244632333517075,0.0,0.0,0.0,0.458313822746277,18.9994068145752,1.5786999464035,-0.0863670408725739,12.3619976043701,17.8277549743652,-0.426868110895157,-0.0182252880185843,3.7571,366.029998779297,12.0,5.36507936507936,-0.019428139552474,8.33176898956299,2.4922935962677,13.0,1.97300004959106,10.0,0.0,0.125,0.339898258447647,4.0,0.0,3.5,10.5930585861206,0.0,9.23,13.8277540206909,0.541686177253723,-0.309935867786407,0.0757182389497757,198.126994132996,5.36507940292358,1.0,0.137750744819641,227.558212280273,7.7829794883728,52.874 +InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,2.35105729103088,-37.7726173400879,0.0,29.2268714904785,203.831756591797,0.64323902130127,103.480903625488,-13.7602167129517,6.0,0.675528645515442,178.732498168945,0.506578862667084,38.0,3.36823153495789,4.0,1.89999997615814,284.061279296875,310.949859619141,0.0,0.0,0.132066652178764,1.0,0.0,0.0,0.220234811306,16.0059242248535,-0.682299971580505,-0.0442661456763744,0.0,5.33209180831909,-0.103688098490238,-0.0192883852869272,1.3755,195.009994506836,0.0,5.0,-0.00233783689327538,4.03101253509521,0.465533286333084,1.0,1.72500002384186,5.0,3.0,0.6,0.328217387199402,0.0,1.0,5.33333333333333,5.22858619689941,1.0,17.07,2.33209204673767,0.779765188694,-0.389461129903793,0.0833263471722603,76.0539979934692,5.0,0.0,0.145717114210129,80.2295074462891,4.1069188117981,25.589 +InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,3.8153703212738,-150.668548583984,,59.2276840209961,98.7098236083984,0.34218618273735,98.4203338623047,-59.8228149414062,3.0,1.50960218906403,569.604309082031,0.1895522326231,141.0,3.69651508331299,6.0,1.78999996185303,247.879486083984,367.457214355469,1.65096366405487,0.0,0.22432616353035,0.0,0.0,0.400000005960464,0.375695705413818,16.0169334411621,-0.597899973392487,-0.058200765401125,6.39105892181396,15.1034860610962,-0.379470765590668,-0.0277833975851536,2.0989,373.049987792969,6.0,5.0242214532872,-0.072716124355793,7.98570966720581,0.357484400272369,11.0,2.49000000953674,7.0,0.0,0.230769230769231,0.333518207073212,3.0,0.0,3.0,10.264087677002,1.0,81.07,17.6532287597656,0.624304294586182,-0.370866566896439,0.0140280239284039,172.098996162415,5.02422142028809,,0.207947686314583,149.169662475586,7.18846654891968,50.8454 +InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,6.68154048919678,-74.2506637573242,0.0,64.9969177246094,241.995147705078,0.287759810686111,186.310455322266,-37.2222785949707,10.0,2.84077024459839,636.993957519531,0.357327431440353,122.0,6.87114000320435,8.0,2.11999988555908,371.650421142578,501.3056640625,0.0,0.0,0.0553007423877716,0.0,0.0,0.0,0.258635133504868,31.973424911499,0.256999999284744,-0.0339591838419437,0.0,15.6791410446167,-0.148114547133446,0.00485041877254844,3.2728,639.02001953125,0.0,9.0,0.0015949261141941,13.4673862457275,0.0660490021109581,0.0,3.71399998664856,9.0,2.0,0.777777777777778,0.420270949602127,0.0,0.0,9.14285714285714,15.0693387985229,0.0,50.6,9.33957004547119,0.74136483669281,-0.22370083630085,0.036044355481863,160.22200012207,9.0,0.0,0.0702610611915588,129.655258178711,8.69213008880615,55.232 +InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,2.59583687782288,-39.5656204223633,0.0,58.561164855957,47.5525207519531,0.578054189682007,76.0049819946289,-14.5139579772949,4.0,0.981980502605438,167.500930786133,0.545365214347839,14.0,5.27649784088135,2.0,1.67999994754791,207.19255065918,366.832580566406,0.0,0.0,0.0292397048324347,0.0,0.0,0.0,0.435184985399246,78.9185180664062,0.663699984550476,-0.0119639169424772,0.0,8.65267562866211,-0.107857428491116,-0.00245509226806462,1.7913,88.0100021362305,0.0,3.0,-0.00020084239076823,2.02717113494873,0.440497696399689,0.0,2.09400010108948,3.0,1.0,0.333333333333333,0.230296894907951,0.0,0.0,4.0,3.16549682617188,0.0,0.0,0.0,0.564815044403076,-0.196245178580284,0.13570274412632,115.93699836731,3.0,0.0,0.223901391029358,159.640029907227,4.37817478179932,24.085 +InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,3.0,-10.1915864944458,0.0,9.84742736816406,241.743225097656,0.16666667163372,83.841926574707,-3.11951398849487,0.0,1.5,257.709838867188,0.395489364862442,36.0,6.4537501335144,2.0,2.11999988555908,273.915191650391,306.087158203125,0.0,0.0,0.0,0.0,0.0,0.0,0.105107218027115,12.1000823974609,-1.72800004482269,0.0,0.0,6.0,-0.0332963541150093,0.0,2.3406,294.0,0.0,2.22222222222222,0.0,1.79048943519592,2.98598408699036,0.0,3.41400003433228,3.0,6.0,0.0,0.0732663944363594,0.0,0.0,1.33333333333333,4.15405702590942,0.0,0.0,0.0,0.894892811775208,-0.152797445654869,0.161033242940903,72.0659980773926,2.22222232818604,0.0,0.407944887876511,32.1719703674316,4.24264049530029,27.702 +InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,1.28426694869995,-34.9453010559082,0.0,38.094841003418,119.940933227539,0.836042761802673,79.1668014526367,-11.9664907455444,4.0,0.15811388194561,77.4922561645508,0.444437712430954,14.0,3.42657351493835,2.0,1.67999994754791,231.187911987305,279.524475097656,0.0,0.0,0.0985156670212746,0.0,0.0,0.0,0.324870437383652,14.0499544143677,0.120800003409386,-0.0160895828157663,0.0,3.16618514060974,-0.102049484848976,-0.0282708369195461,0.91998,52.0099983215332,0.0,3.0,-0.00489741191267967,1.65936064720154,0.0145926401019096,1.0,0.284000009298325,3.0,1.0,0.0,0.212114006280899,0.0,0.0,4.0,2.69310283660889,1.0,23.79,0.0,0.675129532814026,-0.436813324689865,0.129650875926018,50.0399990081787,3.0,0.0,0.254197120666504,111.246971130371,2.65432047843933,15.904 +InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.47770094871521,-133.736404418945,0.0,57.1922721862793,-21.5868396759033,0.46602588891983,50.1207122802734,-43.8102531433105,0.0,1.0306168794632,354.185516357422,0.177671164274216,54.0,4.9998083114624,3.0,1.67999994754791,152.999877929688,237.54655456543,1.0,0.0,0.174045920372009,0.0,1.0,0.0,0.532948315143585,34.9693794250488,0.726499974727631,-0.0772964432835579,2.94168281555176,10.6161994934082,-0.408247470855713,-0.0458218418061733,1.4406,88.0299987792969,3.0,2.52,0.0573931410908699,2.93688654899597,0.527802228927612,7.0,0.824000000953674,4.0,0.0,0.0,0.22941280901432,2.0,2.0,1.48760330578512,4.59450578689575,1.0,33.12,4.28382921218872,0.467051714658737,-0.357007056474686,3.10620862364885e-09,125.513997077942,2.51999998092651,0.0,0.36078292131424,174.586715698242,4.76037120819092,30.9118 +InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,5.04576730728149,-122.204727172852,1.0,63.3928298950195,216.636703491211,0.296509265899658,167.486587524414,-58.7192649841309,7.0,2.315678358078,797.337768554688,0.411449581384659,153.0,5.37380027770996,6.0,2.55999994277954,348.567932128906,445.272521972656,1.65096366405487,1.0,0.196656435728073,0.0,0.0,0.0,0.274571180343628,15.9949178695679,1.72479999065399,-0.136885419487953,8.1523790359497,14.8306474685669,-0.254328727722168,0.0705021992325783,2.477,779.02001953125,4.0,5.77777777777778,-0.0294865146279335,7.6189489364624,2.97493505477905,9.0,2.15199995040894,7.0,0.0,0.285714285714286,0.260984092950821,2.0,1.0,3.27272727272727,11.1827583312988,2.0,20.31,17.660737991333,0.725428819656372,-0.274719625711441,0.0924795866012573,174.13799571991,5.77777767181396,,0.226208299398422,131.931213378906,9.07907676696777,58.4305 +InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.11237239837646,-13.6542797088623,0.0,8.00376510620117,229.634002685547,0.77616161108017,73.6031265258789,-3.90060710906982,6.0,0.61237245798111,208.438781738281,0.543778598308563,24.0,4.65437078475952,2.0,1.89999997615814,257.651611328125,272.369567871094,0.0,0.0,0.168171614408493,0.0,0.0,0.0,0.0980770736932755,15.9949159622192,0.981800019741058,-0.0867317318916321,0.0,5.66418409347534,-0.0477975197136402,-0.0128095149993896,1.4313,259.010009765625,0.0,1.63265306122449,0.0154554387554526,2.23458290100098,0.963931262493134,0.0,1.32000005245209,3.0,0.0,0.2,0.118684142827988,0.0,0.0,5.33333333333333,4.54572582244873,1.0,9.23,0.0,0.901922941207886,-0.378271877765656,0.235135793685913,76.0539979934692,1.63265311717987,1.0,0.273285329341888,28.017599105835,4.90824842453003,26.762 +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-,4.60287141799927,-190.88037109375,,85.9156112670898,96.8548889160156,0.348272353410721,131.027908325195,-88.906723022461,2.0,1.88684296607971,764.685791015625,0.512047529220581,246.0,4.72754430770874,9.0,2.45000004768372,281.313415527344,392.927459716797,0.793700516223907,0.0,0.122532144188881,0.0,0.0,0.0,0.396027565002441,15.9949188232422,1.35010004043579,-0.0151886167004704,9.12838077545166,17.024450302124,-0.409815102815628,-0.0406317636370659,3.8076,466.029998779297,12.0,5.915,-0.00580787239596248,13.3754463195801,1.82276999950409,15.0,2.50799989700317,10.0,0.0,0.125,0.401297330856323,3.0,0.0,3.8109640831758,15.4024648666382,2.0,44.95,12.3292036056519,0.603972434997559,-0.360438227653503,0.000888060894794762,188.144995689392,5.91499996185303,,0.130715474486351,184.458526611328,8.03779315948486,58.7248 +InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,2.66422772407532,-76.3337783813477,0.0,48.9646186828613,-23.8192291259766,0.359045296907425,41.7889938354492,-22.9958095550537,6.0,1.13389337062836,290.575775146484,0.335933178663254,29.0,5.57416152954102,3.0,1.67999994754791,138.717086791992,301.25341796875,0.0,1.0,0.0975742936134338,0.0,0.0,0.0,0.53953355550766,34.9701538085938,2.02369999885559,-0.048042967915535,2.0,8.90347480773926,-0.253387272357941,0.0221733059734106,2.0202,91.0199966430664,0.0,3.2,-0.0470553115010262,1.79044222831726,4.09536170959473,2.0,1.47800004482269,4.0,0.0,0.4,0.0912292376160622,0.0,1.0,3.0,3.93527722358704,0.0,0.0,8.71275329589844,0.46046644449234,-0.211416080594063,0.129453256726265,118.949996948242,3.20000004768372,0.0,0.415574431419373,162.536315917969,4.88910722732544,30.58 +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%2C1-4H3,9.76392078399658,-239.59684753418,0.0,76.5931091308594,378.882202148438,0.166259571909904,313.117004394531,-149.572570800781,19.0,7.77814102172852,1081.07934570312,0.357708334922791,251.0,4.69878768920898,8.0,1.57000005245209,501.574920654297,531.4541015625,1.65096366405487,2.0,0.866661727428436,0.0,0.0,1.92224907875061,0.196538656949997,31.9730739593506,1.96410000324249,-0.566419005393982,3.79021191596985,38.9669189453125,-0.383804678916931,0.359758257865906,2.7724,1027.08996582031,0.0,9.8336483931947,-0.214574784040451,11.3509302139282,3.85768890380859,4.0,2.00699996948242,9.0,0.0,0.611111111111111,0.226100400090218,0.0,2.0,7.3728,17.8810977935791,6.0,138.26,44.8924179077148,0.80346131324768,-0.355016529560089,0.0659383535385132,311.21199798584,9.83364868164062,4.0,0.299261122941971,122.692733764648,13.9392910003662,77.791 +InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,4.89897966384888,-5.41095733642578,0.0,3.9360523223877,297.276062011719,0.106487363576889,99.5825729370117,-1.7409383058548,0.0,4.0,698.525695800781,0.482677340507507,84.0,8.05116748809814,3.0,2.55999994277954,309.509582519531,321.743103027344,3.0,0.0,0.0,0.0,0.0,0.0,0.0380226485431194,12.1001720428467,-0.850000023841858,0.0,13.856406211853,12.0,-0.0168176330626011,0.0,2.8326,694.0,0.0,1.77777777777778,0.0,1.74762380123138,0.722500026226044,0.0,4.76599979400635,4.0,10.0,0.0,2.56213888860657e-06,0.0,0.0,0.777777777777778,5.24281787872314,0.0,0.0,3.0,0.961977362632751,-0.143577560782433,0.333327800035477,120.109996795654,1.77777779102325,0.0,0.33333545923233,12.2335252761841,6.55204153060913,41.662 +InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,3.65432047843933,-84.7744140625,0.0,48.6574440002441,167.390731811523,0.370631188154221,116.73210144043,-34.4761543273926,10.0,1.32716023921967,358.535797119141,0.468714028596878,122.0,3.74777150154114,8.0,2.11999988555908,287.035919189453,290.432373046875,0.0,0.0,0.196927860379219,0.0,0.0,0.0,0.294199049472809,14.0499849319458,-1.01300001144409,-0.032428715378046,0.0,9.33237075805664,-0.208454266190529,-0.0564901493489742,2.37416,351.019989013672,0.0,9.0,-0.00824443250894547,5.40285921096802,1.02616894245148,2.0,1.36600005626678,9.0,4.0,0.555555555555556,0.296629637479782,0.0,0.0,9.14285714285714,7.41296100616455,2.0,47.58,6.33237028121948,0.705800950527191,-0.436738908290863,0.126800000667572,124.101997375488,9.0,0.0,0.144360467791557,119.645202636719,6.1370677947998,38.928 +InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,3.82605147361755,-157.197769165039,0.0,103.404762268066,-55.1141548156738,0.451696962118149,79.8136901855469,-67.2869720458984,3.0,1.85823261737823,671.4677734375,0.22922171652317,95.0,4.74146509170532,5.0,2.00999999046326,186.463043212891,382.872772216797,3.14734530448914,1.0,0.177293866872787,0.0,0.0,0.0,0.564379632472992,34.9701538085938,1.69130003452301,-0.0383771881461143,6.83080291748047,15.2355670928955,-0.367249965667725,-0.0222157519310713,3.196,179.029998779297,6.0,3.6,-0.0529356710612774,4.77367258071899,2.86049580574036,8.0,1.76499998569489,6.0,0.0,0.0909090909090909,0.270230561494827,3.0,0.0,2.21453287197232,6.88205337524414,1.0,17.07,27.164134979248,0.435620367527008,-0.293960005044937,0.059146910905838,182.992995262146,3.59999990463257,,0.247212335467339,241.577194213867,7.40808582305908,46.4665 +InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,2.76478433609009,-125.302658081055,0.0,165.985900878906,96.5781478881836,0.633243381977081,226.490081787109,-78.4994888305664,7.0,0.882392168045044,240.251922607422,0.562366247177124,47.0,4.01674032211304,4.0,2.00999999046326,361.528594970703,577.580810546875,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.422919899225235,16.0059242248535,-0.743799984455109,-0.0234891343861818,1.65096366405487,6.33209180831909,-0.200010940432549,-0.035192534327507,1.7656,282.010009765625,1.0,4.16666666666667,-0.00172984669916332,21.3908653259277,0.553238451480865,1.0,1.57599997520447,5.0,3.0,0.5,0.358888626098633,0.0,0.0,6.0,26.3482475280762,1.0,17.07,3.33209204673767,0.577080130577087,-0.385159432888031,0.0327118970453739,88.0649976730347,4.16666650772095,0.0,0.155436605215073,264.950439453125,5.02956867218018,30.206 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,4.32136726379395,-135.679656982422,0.0,75.5202407836914,105.598617553711,0.323671162128448,122.512550354004,-60.3786354064941,0.0,1.83625328540802,739.75537109375,0.441197723150253,174.0,6.57588672637939,7.0,2.67000007629395,275.303680419922,435.849060058594,0.5,0.0,0.0349450334906578,0.0,0.0,0.0,0.381352216005325,14.003080368042,1.49279999732971,-0.0157572962343693,8.07939052581787,14.3323707580566,-0.304892092943192,-0.00495727034285665,3.4302,469.010009765625,12.0,5.0242214532872,0.00224458891898394,8.08699131011963,2.2284517288208,13.0,1.89400005340576,8.0,0.0,0.142857142857143,0.329990983009338,2.0,0.0,3.0,10.4574794769287,1.0,12.03,10.3323707580566,0.618647813796997,-0.258825659751892,0.0550714135169983,158.138996124268,5.02422142028809,,0.17160727083683,169.705078125,7.27350282669067,56.1667 +InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,3.3783073425293,-60.0625267028809,,34.6677856445312,209.209167480469,0.535416007041931,115.827919006348,-23.3005218505859,0.0,1.63539826869965,536.335998535156,0.272726744413376,76.0,5.30152559280396,4.0,2.33999991416931,298.573455810547,333.696105957031,3.53277564048767,0.0,0.0554654262959957,0.0,0.0,0.0,0.230357304215431,15.9949169158936,2.17950010299683,-0.0229606665670872,5.11154460906982,10.3320922851562,-0.154825165867805,0.00449051754549146,2.3174,394.010009765625,3.0,2.93877551020408,-0.0141614200547338,4.02115106582642,4.75022029876709,7.0,1.70000004768372,5.0,0.0,0.0,0.132311835885048,4.0,0.0,1.75,7.88849020004272,0.0,20.23,7.33209180831909,0.76964271068573,-0.359882533550262,0.0271290224045515,124.097996711731,2.93877553939819,,0.463121861219406,89.3642959594727,6.6019139289856,42.3178 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,10.1785268783569,-94.457664489746,0.0,45.5755271911621,310.204467773438,0.313799649477005,198.979370117188,-46.711669921875,14.0,7.97686815261841,974.154479980469,0.401109039783478,180.0,5.27461910247803,8.0,1.67999994754791,402.364685058594,477.588897705078,0.0,0.0,0.323851048946381,0.0,0.0,0.0,0.186361134052277,31.9740753173828,3.03049993515015,-0.247291162610054,0.0,35.3139381408691,-0.191006883978844,0.179173097014427,4.4208,842.059997558594,0.0,8.32,-0.112907931208611,9.69216060638428,9.18393039703369,4.0,4.16699981689453,9.0,0.0,0.692307692307692,0.28292778134346,0.0,0.0,7.04,13.6399726867676,2.0,110.96,32.2320251464844,0.813638865947723,-0.322622269392014,0.0478857606649399,255.261001586914,8.31999969482422,2.0,0.241543859243393,92.1602249145508,12.3679056167603,73.22 +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%2Fs1,5.10738754272461,-83.4080047607422,0.0,38.8472328186035,240.331619262695,0.430741906166077,140.676239013672,-35.340145111084,0.0,2.95720601081848,794.780578613281,0.457093149423599,151.0,5.45541620254517,6.0,2.67000007629395,332.016876220703,366.384735107422,2.38110160827637,0.0,0.0787063166499138,0.0,0.0,0.0,0.216390818357468,15.9949178695679,-0.217399999499321,-0.021764824166894,11.3998241424561,14.3320922851562,-0.196855291724205,-0.0196638964116573,2.7051,744.010009765625,5.0,4.48148148148148,0.00064987363293767,6.45881986618042,0.0472627617418766,6.0,2.51300001144409,7.0,2.0,0.0714285714285714,0.285545229911804,1.0,0.0,2.26843100189036,9.04520225524902,1.0,20.23,13.9962759017944,0.78360915184021,-0.391886323690414,0.136001110076904,160.130995750427,4.48148155212402,0.0,0.149938568472862,91.6852493286133,7.81709241867065,53.6578 +InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,2.87536883354187,-121.023536682129,1.0,49.2932548522949,94.9723739624023,0.301102817058563,83.9621276855469,-44.1786270141602,10.0,0.944681644439697,405.862365722656,0.57735800743103,81.0,4.49287557601929,5.0,2.33999991416931,230.006988525391,359.386749267578,0.0,0.0,0.137965649366379,0.0,0.0,0.0,0.369915693998337,14.0030784606934,2.34270000457764,-0.134289294481277,0.0,9.49855613708496,-0.331533521413803,0.106705017387867,-1.2291,234.009994506836,0.0,7.11111111111111,-0.0455887913703918,2.35636472702026,5.48824310302734,2.0,0.866999983787537,6.0,0.0,0.333333333333333,0.0260699819773436,0.0,0.0,5.53086419753086,6.40154218673706,1.0,4.44,9.0,0.630084335803986,-0.414708852767944,0.315891414880753,122.105997085571,7.11111116409302,0.0,0.316015273332596,135.034622192383,5.80058479309082,44.1967 +InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,2.2304413318634,-64.5182876586914,0.0,27.669153213501,161.81413269043,0.51308262348175,81.0148239135742,-21.2699089050293,6.0,0.538580119609833,178.663284301758,0.480889290571213,38.0,3.82463073730469,4.0,1.67999994754791,245.74333190918,245.1083984375,0.0,0.0,0.158862069249153,0.0,0.0,0.0,0.254583537578583,15.9979429244995,-0.504800021648407,-0.0632346495985985,0.0,5.66446256637573,-0.19570417702198,-0.0640473663806915,-1.438,226.020004272461,0.0,5.0,0.0677055940032005,3.50402116775513,0.25482302904129,0.0,-0.462000012397766,5.0,0.0,0.6,0.272013455629349,0.0,0.0,5.33333333333333,5.03438329696655,2.0,36.84,2.33209204673767,0.745416462421417,-0.419851034879684,0.140021905303001,78.0499982833862,5.0,0.0,0.163960158824921,83.92919921875,4.0685338973999,26.5532 +InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,2.15470051765442,-23.6370391845703,0.0,18.3759288787842,192.55908203125,0.217903792858124,78.2244491577148,-7.34653377532959,6.0,0.496011286973953,230.989303588867,0.442240983247757,38.0,5.24821901321411,4.0,2.11999988555908,251.682540893555,310.805999755859,0.0,0.0,0.00322314188815653,4.0,0.0,0.0,0.190226256847382,12.1100749969482,1.81459999084473,-0.0013001092011109,0.0,5.0,-0.0760507807135582,-4.49999570264481e-05,2.1386,195.0,4.0,5.0,0.00037234285264276,6.27623462677002,3.29277324676514,4.0,3.00399994850159,5.0,0.0,0.2,0.388933748006821,0.0,0.0,5.33333333333333,7.36723661422729,0.0,0.0,2.0,0.809773743152618,-0.178678497672081,0.0352400131523609,72.0659980773926,5.0,0.0,0.112848319113255,59.1234664916992,4.30940103530884,29.628 +InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,5.18359327316284,-40.4680709838867,0.0,34.5773582458496,234.657928466797,0.182692155241966,129.681564331055,-16.4012508392334,10.0,3.6516854763031,909.141418457031,0.514784038066864,74.0,7.7711353302002,4.0,2.11999988555908,319.973297119141,405.288696289062,0.0,0.0,0.0196872893720865,0.0,0.0,0.0,0.210505217313766,31.973072052002,3.24839997291565,0.00226076738908887,0.0,18.4673233032227,-0.0998499915003777,-0.0132690677419305,3.9648,639.02001953125,0.0,2.93877551020408,-0.00348744099028409,7.02763795852661,10.5521020889282,0.0,3.66599988937378,5.0,0.0,0.333333333333333,0.2917560338974,0.0,0.0,9.14285714285714,9.72897052764893,0.0,50.6,6.0,0.789494812488556,-0.131098002195358,0.128792196512222,160.22200012207,2.93877553939819,0.0,0.148866429924965,85.3153839111328,9.11999607086182,54.688 +InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,5.62592029571533,-313.867279052734,0.0,153.462997436523,-40.1805839538574,0.283772706985474,131.995193481445,-167.693923950195,2.0,2.85997247695923,1053.9765625,0.449338644742966,274.0,3.9345874786377,9.0,2.45000004768372,247.051147460938,468.069519042969,3.23105955123901,0.0,0.312301576137543,1.0,0.0,0.200000002980232,0.537602365016937,34.970157623291,2.1085000038147,-0.11192474514246,13.8095893859863,22.8997497558594,-0.587455272674561,-0.0392301380634308,4.5982,404.040008544922,11.0,6.25,-0.0194635111838579,8.34005832672119,4.44577217102051,15.0,2.5090000629425,10.0,0.0,0.166666666666667,0.290825694799423,5.0,1.0,3.72889417360285,11.5657291412354,1.0,26.3,25.4959201812744,0.462397634983063,-0.310205847024918,0.0501040518283844,259.046993255615,6.25,,0.228795021772385,287.231719970703,10.203085899353,68.3655 +InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,4.17070245742798,-60.0911560058594,,32.3315467834473,243.977066040039,0.402765035629272,130.904266357422,-24.2783012390137,4.0,1.79872441291809,582.018005371094,0.401389271020889,129.0,5.21565723419189,7.0,2.45000004768372,324.000793457031,382.023559570312,0.333333343267441,0.0,0.0165861845016479,0.0,0.0,0.0,0.198066517710686,14.0030794143677,-0.451200008392334,-0.00550848431885242,7.17834424972534,11.1661853790283,-0.148731455206871,-0.00387956527993083,2.6114,566.010009765625,5.0,4.79289940828402,-0.000308232178213075,9.32266330718994,0.203581437468529,7.0,2.52900004386902,8.0,2.0,0.272727272727273,0.37113943696022,2.0,0.0,3.26530612244898,11.2567272186279,1.0,26.02,7.16618537902832,0.801933467388153,-0.302477806806564,0.0620730444788933,134.116996765137,4.79289960861206,,0.109741047024727,80.0237274169922,7.00807189941406,49.4664 +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%2C1-2H3,6.05789613723755,-307.022796630859,,105.239738464355,163.475616455078,0.19729195535183,194.782302856445,-168.169479370117,12.0,2.42487955093384,897.025817871094,0.366777539253235,249.0,4.80378913879395,8.0,2.55999994277954,355.609130859375,426.117034912109,3.30192732810974,2.0,0.562454223632812,0.0,0.0,1.41421353816986,0.350773334503174,15.9979286193848,1.90750002861023,-0.290809392929077,10.5222234725952,19.9925518035889,-0.560523748397827,0.122864536941051,1.9715,990.039978027344,5.0,8.99173553719008,-0.390939861536026,7.03883028030396,3.63855624198914,6.0,2.86299991607666,9.0,0.0,0.444444444444444,0.220209553837776,1.0,2.0,5.68047337278106,11.2271699905396,4.0,52.6,28.0904273986816,0.649226665496826,-0.316265761852264,0.11785963177681,232.149993896484,8.99173545837402,,0.255194306373596,192.133529663086,10.7184152603149,66.902 +InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,7.01516723632812,-265.1962890625,0.0,120.670440673828,360.710876464844,0.204083532094955,374.49560546875,-186.613403320312,18.0,2.53368306159973,734.391906738281,0.389172554016113,380.0,4.30170965194702,14.0,2.55999994277954,532.195617675781,605.691101074219,0.200000002980232,2.0,0.536570012569427,0.0,0.0,1.06904494762421,0.243696928024292,15.9979286193848,-1.71480000019073,-0.333994030952454,5.6851863861084,18.9925518035889,-0.376870363950729,0.121945731341839,3.2334,1543.0400390625,0.0,13.4320987654321,-0.032109722495079,14.0192394256592,2.94053912162781,3.0,3.34800004959106,15.0,6.0,0.764705882352941,0.284201353788376,0.0,2.0,13.2871972318339,19.6825199127197,4.0,52.6,18.6567363739014,0.756303071975708,-0.316609382629395,0.0383068658411503,232.149993896484,13.4320983886719,2.0,0.249424666166306,171.484741210938,11.7040605545044,70.202 +InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,3.2546010017395,-41.9132308959961,0.0,25.5838108062744,215.50439453125,0.510160505771637,102.800735473633,-15.0178413391113,9.0,1.04898548126221,382.160522460938,0.503581702709198,76.0,4.11803436279297,5.0,2.23000001907349,286.906158447266,314.706756591797,0.25,2.0,0.127675086259842,1.0,0.0,0.0,0.199274837970734,16.0059261322021,1.59270000457764,-0.0230213887989521,3.30192732810974,8.33209228515625,-0.116975463926792,-0.0375570096075535,2.3218,412.010009765625,2.0,4.83950617283951,-0.0143013447523117,4.28570175170898,2.53669333457947,2.0,1.7960000038147,6.0,0.0,0.375,0.20665742456913,0.0,0.0,8.0,7.03870391845703,1.0,17.07,5.33209180831909,0.800725162029266,-0.385107696056366,0.150151625275612,112.086997032166,4.83950614929199,0.0,0.240971803665161,71.4017486572266,6.3998122215271,39.346 +InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,4.59583711624146,-40.5985908508301,0.0,33.4819869995117,203.812133789062,0.310888767242432,110.935211181641,-15.4283838272095,8.0,1.79791843891144,399.975402832031,0.608630418777466,74.0,5.13634014129639,6.0,2.11999988555908,291.917388916016,380.022613525391,0.0,0.0,0.0292395427823067,0.0,0.0,0.0,0.23184210062027,78.9185180664062,-0.488299995660782,-0.011964843608439,0.0,12.6526756286621,-0.106832042336464,-0.0024591232649982,3.3517,428.010009765625,0.0,7.0,-0.000189749858691357,7.96894454956055,0.23843689262867,0.0,4.36999988555908,7.0,5.0,0.714285714285714,0.39616271853447,0.0,0.0,7.2,9.24954032897949,0.0,0.0,9.6526756286621,0.76815789937973,-0.196194723248482,0.0515090674161911,163.980997085571,7.0,0.0,0.0869406536221504,88.1052474975586,7.20660161972046,42.553 +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%2C1H3,6.6056342124939,-304.556427001953,0.0,202.513656616211,115.875709533691,0.343831390142441,283.277557373047,-212.271942138672,9.0,3.00534558296204,844.865783691406,0.390573114156723,317.0,4.75106000900269,12.0,3.0,406.431488037109,639.604797363281,0.333333343267441,0.0,0.0561558976769447,0.0,0.0,0.0,0.416873872280121,15.9949188232422,-1.25759994983673,-0.0182656440883875,7.14251279830933,16.3320922851562,-0.436961263418198,-0.0116285877302289,4.6853,1360.01000976562,5.0,9.07407407407407,-0.000778372399508953,18.7195739746094,1.5815577507019,7.0,5.78499984741211,13.0,7.0,0.5,0.380855739116669,2.0,0.0,7.05817174515235,22.254976272583,0.0,20.23,12.3320922851562,0.583126127719879,-0.360442668199539,0.0531878545880318,196.163994789124,9.0740737915039,,0.105671152472496,290.555755615234,10.4134693145752,69.8038 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.22177743911743,-145.583541870117,,48.6448249816895,111.652755737305,0.321144431829453,90.257339477539,-54.2583770751953,4.0,1.16398668289185,499.414001464844,0.32050621509552,101.0,4.71544599533081,5.0,2.00999999046326,242.174285888672,283.307312011719,1.65096366405487,1.0,0.193338453769684,0.0,0.0,0.0,0.350209265947342,15.9982604980469,0.321799993515015,-0.0884026512503624,5.02304172515869,11.9965543746948,-0.390622973442078,-0.0306450296193361,2.0001,290.029998779297,6.0,4.13265306122449,0.0540235042572021,6.40905666351318,0.103555239737034,10.0,0.61599999666214,6.0,0.0,0.0909090909090909,0.309356451034546,2.0,1.0,2.84444444444444,8.59343338012695,2.0,52.82,10.494553565979,0.64979076385498,-0.383398681879044,0.0217084884643555,142.09299659729,4.13265323638916,,0.232482895255089,130.521530151367,6.15104198455811,43.5046 +InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,2.20689940452576,-36.7924385070801,0.0,22.9461708068848,134.620483398438,0.64710658788681,62.236629486084,-10.7382755279541,6.0,0.56762957572937,191.229797363281,0.515903174877167,31.0,3.44810581207275,3.0,1.89999997615814,213.240707397461,237.865005493164,0.0,0.0,0.132057368755341,1.0,0.0,0.0,0.269375622272491,16.0059242248535,0.415300011634827,-0.0442985966801643,1.41421353816986,5.33209180831909,-0.126061543822289,-0.0193438325077295,1.2314,195.009994506836,0.0,3.2,-0.00210653175599873,1.88635194301605,0.172474086284637,1.0,1.66400003433228,4.0,3.0,0.4,0.101409487426281,0.0,1.0,5.33333333333333,4.02596950531006,1.0,17.07,2.66418385505676,0.730624377727509,-0.389415293931961,0.200506344437599,76.0539979934692,3.20000004768372,0.0,0.330947667360306,78.6202239990234,4.27005577087402,25.519 +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-,7.36116933822632,-280.068054199219,1.0,115.354423522949,295.347381591797,0.199881196022034,307.384521484375,-182.095703125,6.0,3.70294976234436,1235.34497070312,0.417491257190704,479.0,5.14689016342163,12.0,2.89000010490417,472.765594482422,541.449462890625,1.74020218849182,1.0,0.496383905410767,4.0,2.0,0.210818514227867,0.272873908281326,15.9969291687012,-0.635200023651123,-0.367459028959274,13.060170173645,25.1590156555176,-0.430752128362656,0.152542471885681,2.9351,1344.0400390625,9.0,8.02222222222222,-0.0262532401829958,18.3544864654541,0.403479039669037,15.0,2.51799988746643,13.0,1.0,0.173913043478261,0.372495889663696,3.0,1.0,4.48753462603878,22.1139850616455,2.0,38.77,23.1587371826172,0.727126061916351,-0.316517621278763,0.0406766049563885,266.190993309021,8.0222225189209,,0.129328861832619,177.418182373047,11.9560508728027,78.9502 +InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,3.62742948532104,-171.469085693359,,52.1412086486816,159.052749633789,0.265454649925232,117.687240600586,-70.6628341674805,2.0,1.66720950603485,595.540466308594,0.173913151025772,131.0,4.02565813064575,6.0,2.00999999046326,285.577606201172,298.807678222656,3.53277564048767,0.0,0.506510674953461,1.0,0.0,0.903602004051208,0.3070228099823,15.9992866516113,-0.544900000095367,-0.212684229016304,7.06555128097534,14.9925518035889,-0.416083633899689,0.010284423828125,1.2219,373.040008544922,5.0,5.0242214532872,-0.296291530132294,5.21732902526855,0.296916007995605,11.0,1.25800001621246,7.0,0.0,0.230769230769231,0.183806285262108,4.0,1.0,2.47933884297521,9.02014827728271,1.0,55.76,21.5328044891357,0.6929771900177,-0.377006977796555,0.0155079327523708,172.094995498657,5.02422142028809,,0.406083703041077,126.524864196777,7.4040093421936,46.5983 +InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,10.1423349380493,-152.309020996094,0.0,57.255012512207,3.37054443359375,0.394323974847794,58.4012756347656,-51.7976760864258,2.0,8.79125308990479,2525.16259765625,0.27428525686264,76.0,4.6105260848999,4.0,1.46000003814697,171.726654052734,253.333618164062,1.0,0.0,0.224244058132172,0.0,1.0,0.0,0.495044529438019,18.9984073638916,-0.944000005722046,-0.0574286133050919,2.94168281555176,11.9375801086426,-0.447858691215515,-0.105574205517769,1.2186,106.050003051758,3.0,3.40828402366864,0.0603765957057476,3.53361797332764,0.89113599061966,10.0,1.13800001144409,5.0,0.0,0.1,0.238520488142967,2.0,2.0,1.99111111111111,5.4249792098999,1.0,78.94,11.3755836486816,0.504955470561981,-0.411726087331772,1.06598294635774e-08,136.065997123718,3.40828394889832,0.0,0.348639339208603,168.356109619141,16.6130867004395,34.7238 +InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,4.86707878112793,-186.261962890625,,81.4700317382812,150.556091308594,0.30671900510788,154.624588012695,-90.5038833618164,2.0,2.10641884803772,813.228393554688,0.256723523139954,229.0,5.64321613311768,8.0,2.67000007629395,318.225891113281,455.373474121094,0.965489387512207,0.0,0.163337916135788,0.0,0.0,0.0,0.345073640346527,15.9949188232422,0.825200021266937,-0.084105484187603,10.4424104690552,16.8303699493408,-0.383337318897247,-0.00287097902037203,2.8478,631.02001953125,11.0,5.915,-0.018313929438591,11.8535442352295,0.680955052375793,8.0,1.65600001811981,9.0,0.0,0.1875,0.370017856359482,3.0,0.0,3.8109640831758,14.3385515213013,1.0,35.25,13.7159271240234,0.654926359653473,-0.34079173207283,0.0647741556167603,186.148995399475,5.91499996185303,,0.108535386621952,167.669799804688,8.3888578414917,61.6284 +InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,6.12132024765015,-50.557056427002,0.0,35.1491165161133,478.494720458984,0.368350714445114,320.509674072266,-30.1507797241211,13.0,2.41421365737915,607.655700683594,0.52427875995636,216.0,5.11146926879883,11.0,2.67000007629395,537.433044433594,594.103515625,0.0,0.0,0.0639917030930519,0.0,0.0,0.0,0.0988282039761543,14.003080368042,-2.59859991073608,-0.0352888740599155,0.0,12.3323707580566,-0.0847744569182396,-7.01408644090407e-05,2.7104,1365.01000976562,0.0,12.0,0.00270004174672067,17.2466583251953,6.75272178649902,0.0,4.80000019073486,12.0,8.0,0.833333333333333,0.381999164819717,0.0,0.0,12.0,20.4667892456055,1.0,16.61,9.33237075805664,0.901171803474426,-0.316010445356369,0.043932992964983,158.138996124268,12.0,0.0,0.113401457667351,58.9383087158203,9.5710678100586,62.0774 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,4.66511678695679,-136.472274780273,0.0,48.8249359130859,163.022735595703,0.286701619625092,114.760650634766,-55.1971855163574,12.0,2.37295699119568,637.70361328125,0.597961962223053,135.0,4.48403167724609,7.0,1.67999994754791,283.739929199219,318.039337158203,0.0,1.0,0.290997445583344,1.0,0.0,0.5,0.298467218875885,31.972677230835,1.48800003528595,-0.213393092155457,0.333333343267441,16.0557765960693,-0.33742082118988,0.0626395270228386,1.6742,493.049987792969,0.0,5.61224489795918,0.0446662381291389,5.85041332244873,2.21414399147034,6.0,2.26799988746643,8.0,0.0,0.363636363636364,0.211175888776779,0.0,1.0,6.25,9.51439571380615,2.0,79.48,12.0512313842773,0.701532781124115,-0.32416495680809,0.168752834200859,176.15599822998,5.61224508285522,1.0,0.216345995664597,120.71720123291,8.55198383331299,53.1588 +InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,3.76478433609009,-44.5675239562988,0.0,33.1006469726562,276.517761230469,0.516848385334015,152.099868774414,-19.1796035766602,9.0,1.38239216804504,354.655151367188,0.361443102359772,87.0,4.07619714736938,6.0,2.23000001907349,353.433532714844,385.039428710938,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.178728699684143,16.0059261322021,-1.31980001926422,-0.0234891343861818,1.91925978660583,8.33209228515625,-0.103561282157898,-0.0351925380527973,2.5458,504.010009765625,1.0,6.125,-0.00172985868994147,8.79023838043213,1.74187207221985,1.0,2.71399998664856,7.0,5.0,0.625,0.389380753040314,0.0,0.0,8.0,10.3110380172729,1.0,17.07,5.33209180831909,0.821271300315857,-0.385161161422729,0.0610587000846863,112.086997032166,6.125,0.0,0.0864336416125298,76.915771484375,6.44378232955933,39.44 +InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,2.0773503780365,-21.4632816314697,0.0,13.8613796234131,182.6142578125,0.874144494533539,65.2127227783203,-6.03550004959106,0.0,0.82735025882721,150.798736572266,0.615275859832764,20.0,4.99268484115601,1.0,1.78999996185303,231.907730102539,255.99739074707,0.0,0.0,0.168022021651268,0.0,1.0,0.0,0.175296068191528,15.9974174499512,-0.706900000572205,-0.0895852074027061,0.0,5.66418409347534,-0.0763271376490593,0.00557419145479798,0.7968,149.009994506836,0.0,1.44,0.0,1.6608407497406,0.499707609415054,0.0,0.526000022888184,2.0,0.0,0.0,0.126011848449707,0.0,0.0,0.64,3.3127429485321,1.0,9.23,0.0,0.824703931808472,-0.402844548225403,0.145684495568275,64.0429983139038,1.44000005722046,1.0,0.352966368198395,49.2934608459473,3.23667550086975,20.053 +InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,7.37831497192383,-52.823860168457,0.0,36.1917877197266,291.232574462891,0.244894787669182,167.69416809082,-23.8519439697266,12.0,4.07282114028931,812.207763671875,0.482394248247147,182.0,5.56950426101685,10.0,2.33999991416931,371.384948730469,451.537322998047,0.0,0.0,0.0531855337321758,0.0,0.0,0.0,0.177509963512421,31.973072052002,0.178200006484985,-0.029333308339119,0.0,17.6791400909424,-0.116986699402332,0.00139558664523065,4.053,957.02001953125,0.0,11.0,0.0023224176838994,5.76131582260132,0.0317552387714386,0.0,4.42999982833862,11.0,2.0,0.818181818181818,0.141486972570419,0.0,0.0,11.1111111111111,11.0373706817627,0.0,50.6,11.3395700454712,0.82249003648758,-0.166104257106781,0.0748876109719276,184.243999481201,11.0,0.0,0.403129756450653,80.1523666381836,10.1063442230225,64.466 +InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,2.65432047843933,-74.4616775512695,0.0,44.6637115478516,113.835678100586,0.436140477657318,85.7773132324219,-26.8930397033691,8.0,0.827160179615021,244.528839111328,0.499982208013535,74.0,3.72146391868591,6.0,1.89999997615814,237.500930786133,237.878326416016,0.0,0.0,0.197031334042549,0.0,0.0,0.0,0.342405408620834,14.0499839782715,-0.437000006437302,-0.0318293534219265,0.0,7.33237028121948,-0.206170111894608,-0.0521659031510353,1.59396,169.020004272461,0.0,7.0,0.00860859267413616,4.7239203453064,0.190969005227089,2.0,0.228000000119209,7.0,2.0,0.428571428571429,0.350134193897247,0.0,0.0,7.2,5.90358018875122,2.0,47.58,4.33237028121948,0.657594561576843,-0.436738014221191,0.0664753913879395,100.079998016357,7.0,0.0,0.133345693349838,123.665260314941,4.72285413742065,29.694 +InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,4.88971424102783,-197.620315551758,0.0,82.3107299804688,-85.4212799072266,0.304477363824844,51.1091690063477,-72.1841583251953,0.0,3.69212532043457,740.877014160156,0.54167377948761,51.0,7.54474353790283,3.0,1.24000000953674,139.922805786133,356.313354492188,1.88988161087036,0.0,0.226065590977669,0.0,1.0,0.0,0.616929948329926,78.9204025268555,2.13579988479614,-0.172798112034798,0.0,25.622766494751,-0.541029930114746,0.0812896341085434,2.6972,113.050003051758,0.0,2.08264462809917,-0.0416566878557205,1.92081439495087,4.56164169311523,0.0,1.71099996566772,4.0,0.0,0.0,0.0962229147553444,0.0,0.0,1.25,4.16093397140503,2.0,28.68,88.5161819458008,0.383070051670074,-0.268017917871475,0.203009754419327,303.758996963501,2.08264470100403,0.0,0.335359692573547,225.344085693359,8.62393379211426,41.6877 +InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,4.49819612503052,-258.966674804688,0.0,104.313491821289,98.9151306152344,0.285271525382996,154.649856567383,-131.784103393555,0.0,1.90914392471313,757.068176269531,0.474866569042206,240.0,4.72214365005493,9.0,2.45000004768372,303.899780273438,338.165557861328,1.53261888027191,0.0,0.227745860815048,0.0,0.0,0.400000005960464,0.402811795473099,15.9969234466553,0.63289999961853,-0.081594318151474,12.3619976043701,17.3283672332764,-0.508890926837921,-0.0167389214038849,2.8901,466.029998779297,12.0,5.36507936507936,-0.0170879382640123,9.78445529937744,0.400562405586243,15.0,1.5789999961853,10.0,0.0,0.125,0.358186662197113,4.0,0.0,3.5,12.065936088562,0.0,49.69,13.3283681869507,0.597188234329224,-0.361396819353104,0.0711334422230721,192.128994941711,5.36507940292358,1.0,0.11795099824667,204.984634399414,7.92147779464722,56.2876 +InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,2.5753345489502,-115.605178833008,,43.2385864257812,51.7171516418457,0.419312238693237,59.8430671691895,-37.116584777832,2.0,1.06372153759003,374.6103515625,0.160437285900116,67.0,3.85390305519104,4.0,2.00999999046326,186.390228271484,226.564300537109,1.0,0.0,0.196223646402359,1.0,0.0,0.0,0.419459581375122,15.9982595443726,0.452300012111664,-0.0632289424538612,5.67623996734619,9.66418361663818,-0.36006972193718,-0.00166911992710084,1.2047,153.020004272461,5.0,3.2396694214876,-0.0791966766119003,3.35917139053345,0.204575285315514,9.0,0.989000022411346,5.0,0.0,0.111111111111111,0.208791747689247,2.0,1.0,1.70414201183432,5.49133348464966,1.0,37.3,6.77074480056763,0.580540418624878,-0.385824024677277,1.7478924974057e-07,116.074996948242,3.23966932296753,,0.388277500867844,134.673080444336,4.74221324920654,33.4943 +InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.46799850463867,-162.388854980469,,67.758186340332,-23.4409122467041,0.421178668737411,59.399356842041,-57.906494140625,2.0,1.60979604721069,563.718017578125,0.144943758845329,80.0,4.04846572875977,4.0,1.89999997615814,166.575332641602,261.395050048828,1.65096366405487,0.0,0.211717575788498,1.0,0.0,0.0,0.532868027687073,78.9183349609375,0.90499997138977,-0.0657668933272362,7.48569059371948,16.3168601989746,-0.455391734838486,0.00831478927284479,1.9672,135.029998779297,5.0,3.40828402366864,-0.0708924755454063,3.32756996154785,0.819024980068207,9.0,1.53100001811981,5.0,0.0,0.1,0.172573372721672,3.0,1.0,1.99111111111111,5.90590333938599,1.0,37.3,20.0760955810547,0.46713200211525,-0.385817587375641,3.73899382566378e-08,195.978996276855,3.40828394889832,,0.436568796634674,190.016235351562,6.62882375717163,41.1943 +InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,3.67878413200378,-94.539436340332,0.0,48.5762825012207,192.758270263672,0.458809375762939,130.042266845703,-39.9554748535156,10.0,1.51944065093994,459.172515869141,0.465959012508392,83.0,4.82799386978149,5.0,2.33999991416931,307.695556640625,375.235321044922,0.0,0.0,0.0844341218471527,0.0,0.0,0.0,0.27195543050766,15.9949169158936,1.54330003261566,-0.0301464945077896,1.5,9.33209228515625,-0.223691642284393,-0.0126842586323619,1.8068,535.010009765625,0.0,4.0,0.000686282524839044,4.95064163208008,2.38177490234375,2.0,2.40899991989136,6.0,4.0,0.333333333333333,0.231543302536011,0.0,0.0,5.53086419753086,7.71058702468872,1.0,20.23,6.33209180831909,0.72804456949234,-0.377409696578979,0.117000058293343,124.097996711731,4.0,0.0,0.24094220995903,114.937301635742,7.01612758636475,43.5288 +InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,2.54497408866882,-71.2016830444336,,41.2106513977051,136.17268371582,0.574418127536774,90.6604919433594,-25.8562259674072,0.0,1.03397142887115,349.810272216797,0.12500037252903,58.0,4.67277765274048,4.0,2.11999988555908,249.656677246094,273.376678466797,0.333333343267441,0.0,0.0563906729221344,0.0,0.0,0.0,0.312506973743439,15.9949159622192,1.28670001029968,-0.0184875503182411,5.65685415267944,8.33209228515625,-0.196071907877922,-0.0115306871011853,1.7006,200.009994506836,5.0,2.52,-0.000449547660537064,4.18087196350098,1.65559685230255,7.0,1.33800005912781,5.0,0.0,0.0,0.277625232934952,2.0,0.0,1.8,5.94295644760132,0.0,20.23,2.33209204673767,0.687493026256561,-0.360418170690536,0.0165020003914833,100.0759973526,2.51999998092651,,0.279997676610947,113.483985900879,4.75661468505859,32.8438 +InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,2.85172772407532,-66.4790649414062,,33.5717315673828,90.2021942138672,0.487374514341354,61.3645973205566,-20.4833564758301,1.0,1.31542837619781,421.653839111328,0.117650702595711,67.0,3.93169951438904,4.0,2.23000001907349,199.159790039062,260.956390380859,1.0,0.0,0.138233870267868,1.0,0.0,0.0,0.353623658418655,16.0059261322021,1.4617999792099,-0.0584898926317692,5.67623996734619,9.33209228515625,-0.215758889913559,-0.0137306666001678,1.8075,217.009994506836,4.0,3.2396694214876,0.0108015416190028,3.3443751335144,2.13685917854309,8.0,1.45500004291534,5.0,0.0,0.111111111111111,0.170650079846382,2.0,1.0,1.70414201183432,5.96286916732788,1.0,17.07,5.99627590179443,0.646376311779022,-0.380506157875061,0.0154944220557809,112.086997032166,3.23966932296753,,0.423638820648193,108.95760345459,5.29499959945679,36.5665 +InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,3.45481038093567,-160.05876159668,,72.6611862182617,28.9819450378418,0.361276686191559,84.1374053955078,-63.379753112793,4.0,1.51729559898376,539.812255859375,0.111131846904755,113.0,4.4178352355957,6.0,2.00999999046326,212.47998046875,343.892913818359,1.31037068367004,1.0,0.305643141269684,0.0,0.0,0.5,0.463404595851898,34.9688529968262,1.58770000934601,-0.206847339868546,7.06555128097534,13.9480133056641,-0.404211223125458,0.0992873162031174,2.1266,214.029998779297,5.0,4.13265306122449,-0.0288956817239523,6.8422679901123,2.52079129219055,9.0,1.24699997901917,7.0,0.0,0.181818181818182,0.347658812999725,2.0,1.0,2.5,8.5863389968872,2.0,26.3,11.2801055908203,0.536595404148102,-0.315172463655472,0.010384626686573,163.538995742798,4.13265323638916,,0.192736968398094,183.498031616211,6.75979089736938,42.7915 +InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,4.14135074615479,-104.742324829102,0.0,35.9178848266602,196.339050292969,0.335267573595047,111.234390258789,-40.1796073913574,7.0,1.77277231216431,506.88427734375,0.454340040683746,136.0,4.45818185806274,6.0,2.11999988555908,289.9716796875,324.06201171875,1.31037068367004,2.0,0.445106387138367,0.0,1.0,0.63245552778244,0.244086503982544,15.9983024597168,0.305500000715256,-0.265867084264755,4.06965494155884,13.6604595184326,-0.273047804832458,0.0227506589144468,1.2847,544.030029296875,0.0,4.88888888888889,0.107959978282452,5.8161678314209,0.0933302491903305,5.0,1.06700003147125,7.0,0.0,0.333333333333333,0.253839522600174,0.0,2.0,3.515625,8.65776824951172,3.0,35.53,9.32836818695068,0.755913496017456,-0.39753195643425,0.093805730342865,156.095995903015,4.88888883590698,2.0,0.234408229589462,93.6326446533203,7.33762884140015,44.747 +InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,3.36734247207642,-301.257019042969,,98.2087860107422,-120.400382995605,0.303528368473053,51.606616973877,-116.604530334473,3.0,1.48223352432251,487.724243164062,0.212948366999626,126.0,3.58918738365173,5.0,1.46000003814697,133.329788208008,313.396697998047,1.65096366405487,0.0,0.381280779838562,0.0,0.0,0.0,0.655531942844391,19.0012550354004,0.591199994087219,-0.168750241398811,5.85380077362061,17.350564956665,-0.778321385383606,0.113098442554474,2.8424,142.070007324219,5.0,4.24489795918367,-0.028072252869606,3.90871024131775,0.349517434835434,10.0,2.83400011062622,6.0,0.0,0.142857142857143,0.17937234044075,3.0,0.0,2.99432892249527,6.82748365402222,0.0,66.05,27.8475952148438,0.344468027353287,-0.385704457759857,0.0268864165991545,203.074994087219,4.24489784240723,,0.400617122650146,253.730163574219,6.57686805725098,41.9308 +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-1,2.50508117675781,,,,,,,,3.0,0.939471364021301,400.765594482422,,-1474836480.0,-1.68564974956098e-06,4.0,1.78999996185303,,,2.38110160827637,1.0,0.359296292066574,0.0,0.0,0.0,,22.9897708892822,,-0.113232351839542,5.55315780639648,10.9962759017944,,0.0085165724158287,0.1939,115.040000915527,0.0,3.40828402366864,-0.186019986867905,,,10.0,1.71000003814697,5.0,0.0,0.1,,2.0,1.0,1.99111111111111,,2.0,63.19,11.2093982696533,,-0.34377533197403,,132.073996543884,4.79289960861206,,,,4.66486310958862,31.5915 +InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,3.65534782409668,-102.833961486816,0.0,49.205738067627,14.6564540863037,0.587085962295532,53.9122161865234,-33.0220260620117,6.0,2.62928676605225,364.503234863281,0.297482430934906,29.0,4.8059983253479,3.0,1.46000003814697,167.888153076172,249.34228515625,0.0,0.0,0.159825444221497,0.0,0.0,0.0,0.477179139852524,78.91943359375,1.29009997844696,-0.0318429954349995,2.0,16.6374435424805,-0.320235460996628,-0.0662257596850395,1.1371,91.0299987792969,0.0,3.2,-0.0101871890947223,2.16887307167053,1.6643580198288,0.0,1.5809999704361,4.0,0.0,0.4,0.180458143353462,0.0,0.0,3.0,3.77889180183411,1.0,20.23,8.86197566986084,0.522820830345154,-0.394006848335266,0.178974092006683,211.839997291565,3.20000004768372,0.0,0.247081711888313,153.231704711914,6.36669921875,33.5948 +InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,3.29882264137268,-166.518768310547,0.0,78.1872024536133,-253.377426147461,0.225695297122002,5.07476329803467,-48.0492401123047,7.0,2.22692251205444,522.301208496094,0.35251522064209,29.0,7.06024980545044,2.0,1.12999999523163,17.587028503418,288.551483154297,0.0,0.0,0.249357908964157,0.0,0.0,0.0,0.939050614833832,34.9729766845703,2.88779997825623,-0.0902454033493996,0.0,15.7586870193481,-0.577085137367249,-0.121731474995613,3.1603,7.05000019073486,0.0,1.85185185185185,0.0872979238629341,1.48704266548157,8.33938884735107,0.0,3.22900009155273,3.0,0.0,0.166666666666667,0.0889684781432152,0.0,0.0,2.66666666666667,3.29022336006165,0.0,0.0,0.0,0.0609493590891361,-0.139938309788704,0.240013405680656,201.286994934082,1.85185182094574,0.0,0.308028608560562,270.964447021484,6.74681758880615,35.784 +InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,3.1056342124939,-64.5503997802734,,32.0761375427246,145.101211547852,0.53296959400177,80.8329696655273,-21.6901931762695,2.0,1.34458863735199,420.4736328125,0.332967102527618,77.0,4.712073802948,5.0,2.23000001907349,240.560363769531,280.057708740234,0.333333343267441,0.0,0.056159932166338,0.0,0.0,0.0,0.284088134765625,15.9949169158936,0.951600015163422,-0.0182580482214689,6.59753942489624,9.33209228515625,-0.192103132605553,-0.0116461254656315,1.9546,289.010009765625,5.0,3.2396694214876,-0.000771599356085062,5.08175849914551,0.905542552471161,7.0,1.80200004577637,6.0,0.0,0.111111111111111,0.294835239648819,2.0,0.0,2.0,6.99536085128784,0.0,20.23,4.33209180831909,0.715911865234375,-0.360421270132065,0.061700027436018,112.086997032166,3.23966932296753,,0.211852982640266,95.4591522216797,5.46372127532959,37.4848 +InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,3.54497408866882,-93.6930389404297,0.0,43.5372314453125,97.2018127441406,0.480864614248276,77.330436706543,-32.5733489990234,0.0,1.76662147045135,626.8232421875,0.37578746676445,99.0,5.24977684020996,4.0,2.45000004768372,222.431045532227,283.531097412109,2.38110160827637,0.0,0.0548681356012821,0.0,0.0,0.0,0.360205769538879,15.9949169158936,1.38469994068146,-0.0177934989333153,10.127366065979,12.3320922851562,-0.269495964050293,-0.00858565140515566,2.5454,290.010009765625,8.0,3.1640625,-0.0010085750836879,4.57835388183594,1.91739404201508,11.0,1.87699997425079,5.0,0.0,0.0,0.222549259662628,1.0,0.0,1.45124716553288,7.26647043228149,0.0,20.23,9.99627590179443,0.639794230461121,-0.359797745943069,1.23288446118863e-08,136.108996391296,3.1640625,0.0,0.369934320449829,125.229232788086,5.98866558074951,45.6128 +InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,1.39365673065186,-76.8005218505859,0.0,71.2214202880859,60.8928031921387,0.594525456428528,96.131965637207,-31.4182090759277,5.0,0.2356246560812,128.36474609375,0.328978300094604,24.0,3.63657259941101,3.0,1.78999996185303,234.990646362305,346.884948730469,0.0,0.0,0.10608883947134,1.0,0.0,0.0,0.425575017929077,14.049955368042,0.77700001001358,-0.0167555343359709,0.0,4.16618537902832,-0.187735736370087,-0.0390853472054005,1.08608,61.0099983215332,1.0,4.0,0.00180173292756081,2.57043719291687,0.603729009628296,2.0,0.675999999046326,4.0,0.0,0.25,0.280789583921432,0.0,1.0,4.0,3.63200044631958,1.0,23.79,1.16618525981903,0.574424982070923,-0.435488194227219,0.102672703564167,62.0509986877441,4.0,0.0,0.189607858657837,174.097839355469,2.93877744674683,20.427 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,3.11192059516907,-211.219802856445,,85.2690505981445,-70.202392578125,0.272688388824463,58.6377410888672,-80.126335144043,3.0,1.31899738311768,440.087921142578,0.124999716877937,112.0,3.51154851913452,5.0,1.89999997615814,154.57405090332,316.999694824219,0.5,0.0,0.358319878578186,0.0,0.0,0.0,0.592529714107513,19.0012531280518,2.14499998092651,-0.201477602124214,6.26120090484619,13.9115409851074,-0.55679327249527,0.044655941426754,2.57708,124.040000915527,4.0,3.80622837370242,0.0289988331496716,4.09429693222046,4.60102510452271,8.0,1.54799997806549,6.0,0.0,0.0833333333333333,0.223739609122276,2.0,0.0,2.77777777777778,6.48187875747681,1.0,23.79,14.8230810165405,0.407470285892487,-0.256300181150436,0.0220675487071276,167.088994979858,3.80622839927673,,0.34627965092659,224.776443481445,5.89050817489624,36.159 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.41554427146912,-158.559799194336,,95.8212127685547,-94.501953125,0.194819450378418,58.6761360168457,-62.3237533569336,2.0,1.60023438930511,520.869018554688,0.219108134508133,123.0,3.59882807731628,5.0,1.57000005245209,149.27978515625,393.0615234375,1.65096366405487,0.0,0.115718580782413,0.0,0.0,0.0,0.62021267414093,16.0169982910156,0.548799991607666,0.00488941185176373,5.85380077362061,15.5462341308594,-0.403396904468536,-0.00726375402882695,2.8578,205.059997558594,5.0,4.48148148148148,-0.00685753207653761,4.81993913650513,0.301181435585022,12.0,2.68199992179871,6.0,0.0,0.153846153846154,0.239334732294083,3.0,0.0,2.72108843537415,7.38748788833618,0.0,91.64,18.0132789611816,0.37978732585907,-0.275286048650742,0.0228026118129492,176.086996078491,4.48148155212402,,0.324751079082489,243.78173828125,6.75947093963623,48.823 +InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,3.52695441246033,-200.904571533203,,99.2032089233398,2.31099319458008,0.381090223789215,100.23526763916,-89.7210388183594,3.0,1.59130620956421,597.243713378906,0.3189297914505,80.0,5.04089879989624,4.0,1.89999997615814,224.448181152344,357.902740478516,1.65096366405487,1.0,0.113161109387875,0.0,0.0,0.0,0.497412592172623,78.9185180664062,1.57889997959137,-0.0592368766665459,6.4474196434021,16.1509532928467,-0.449868261814117,0.0120586138218641,2.3325,166.029998779297,5.0,3.40828402366864,0.00657617952674627,4.75000381469727,2.49292516708374,9.0,1.50800001621246,5.0,0.0,0.1,0.274051934480667,2.0,1.0,2.28571428571429,6.79799604415894,2.0,44.08,19.3019046783447,0.502587378025055,-0.344701200723648,0.0154925649985671,193.986996650696,3.40828394889832,,0.285771518945694,222.137176513672,6.72057580947876,43.5995 +InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,3.96023225784302,-243.184814453125,,92.8127822875977,-66.3079452514648,0.301402568817139,66.3583908081055,-97.0216522216797,4.0,1.79688107967377,665.404541015625,0.217460572719574,144.0,3.8413462638855,6.0,1.67999994754791,166.327331542969,351.370788574219,3.14734530448914,1.0,0.369688898324966,0.0,0.0,0.814325273036957,0.583100438117981,34.9688529968262,0.341699987649918,-0.185617685317993,6.83080291748047,18.2211303710938,-0.609542846679688,0.13026137650013,2.558,218.059997558594,5.0,5.18559556786704,-0.121132485568523,6.14625215530396,0.116758890450001,12.0,0.975000023841858,7.0,0.0,0.214285714285714,0.272125661373138,3.0,1.0,2.99432892249527,8.82869625091553,2.0,72.12,26.9880466461182,0.416899561882019,-0.318470239639282,0.0355623625218868,209.543994903564,5.18559551239014,,0.268270075321198,232.635284423828,7.94615077972412,51.6135 +InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,5.71386337280273,-76.0015411376953,2.0,26.3527660369873,345.455352783203,0.248686894774437,185.271240234375,-34.9626922607422,4.0,2.82184267044067,775.592712402344,0.482204675674438,220.0,4.84887409210205,10.0,2.11999988555908,402.74072265625,408.778869628906,0.0,0.0,0.251008808612823,0.0,1.0,0.0,0.124526351690292,14.0060939788818,-1.95659995079041,-0.135843008756638,0.0,15.3294820785522,-0.165211364626884,-0.06846883893013,-1.8278,1262.0400390625,0.0,7.3125,0.0499100051820278,6.12665367126465,3.8282835483551,0.0,-1.12999999523163,11.0,0.0,0.428571428571429,0.191393688321114,0.0,0.0,4.88888888888889,10.4101858139038,4.0,64.16,13.0523462295532,0.87547367811203,-0.330937415361404,0.107720196247101,176.137996673584,7.3125,0.0,0.303754895925522,57.2853698730469,9.12019538879395,59.378 +InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,5.01516723632812,-134.10237121582,0.0,46.317440032959,258.855346679688,0.237101957201958,165.433319091797,-61.7090644836426,14.0,1.62245213985443,513.386962890625,0.412973940372467,216.0,4.18013477325439,10.0,2.11999988555908,359.509582519531,366.239593505859,0.200000002980232,2.0,0.536981642246246,0.0,0.0,1.06904494762421,0.218735665082932,15.9979248046875,0.0167999994009733,-0.333402872085571,4.55118703842163,14.9925518035889,-0.291423112154007,0.119543395936489,1.673,779.039978027344,0.0,9.55102040816327,-0.0290765035897493,8.90629959106445,0.000282240012893453,3.0,1.49399995803833,11.0,2.0,0.692307692307692,0.284107357263565,0.0,2.0,9.37278106508876,12.5063333511353,4.0,52.6,13.9925518035889,0.781264364719391,-0.31689265370369,0.0532478205859661,184.105995178223,9.55102062225342,2.0,0.234609037637711,100.654243469238,8.87563419342041,51.734 +InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,3.09553408622742,-155.103805541992,,84.993782043457,-73.0236587524414,0.520342409610748,57.4348602294922,-58.5357398986816,0.0,1.44755816459656,505.498382568359,0.250828146934509,67.0,5.20543336868286,4.0,1.78999996185303,152.186767578125,312.339935302734,1.65096366405487,0.0,0.114974081516266,0.0,0.0,0.0,0.596746444702148,34.9701538085938,1.57770001888275,-0.022205026820302,5.85380077362061,13.2355670928955,-0.41098290681839,-0.0325732119381428,2.699,97.0299987792969,6.0,2.72222222222222,-0.00457754777744412,3.04645872116089,2.48913717269897,7.0,1.88900005817413,5.0,0.0,0.0,0.197682246565819,3.0,0.0,1.70414201183432,5.10371828079224,0.0,20.23,15.9483203887939,0.403253555297852,-0.358385443687439,3.49796880350084e-09,158.970995903015,2.72222232818604,,0.403090327978134,225.210433959961,5.94705104827881,38.1268 +InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,3.54102206230164,-28.4233474731445,0.0,14.5309686660767,219.880722045898,0.640988647937775,83.3079223632812,-8.89059829711914,0.0,2.70076560974121,416.158935546875,0.478301107883453,54.0,4.88399744033813,3.0,2.11999988555908,266.336395263672,253.942459106445,1.88988161087036,0.0,0.0752639174461365,0.0,0.0,0.0,0.148519352078438,15.9949159622192,-0.293700009584427,-0.0240267813205719,8.2033634185791,9.33209228515625,-0.090869776904583,-0.011879407800734,1.1673,385.010009765625,0.0,1.49112426035503,-0.0016848286613822,1.6955953836441,0.0862596929073334,0.0,1.22500002384186,4.0,4.0,0.0,0.0411234200000763,0.0,0.0,0.622837370242215,4.36823844909668,1.0,20.23,1.33209192752838,0.851480662822723,-0.392198830842972,0.276603490114212,100.0759973526,1.4911242723465,0.0,0.335231959819794,46.455680847168,5.00769138336182,31.4548 +InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,3.95825433731079,-49.0633888244629,1.0,19.7261276245117,247.181304931641,0.443527340888977,108.100486755371,-17.5415592193604,10.0,1.68478047847748,497.759918212891,0.507152736186981,72.0,4.22549629211426,4.0,2.11999988555908,302.354888916016,316.039581298828,0.5,0.0,0.182133629918098,0.0,0.0,0.0,0.154319405555725,15.9949169158936,-0.319499999284744,-0.0790947452187538,1.63299322128296,9.83064746856689,-0.137229323387146,-0.0810563489794731,-0.3196,694.02001953125,0.0,4.7603305785124,0.094440884888172,3.24346399307251,0.102080248296261,0.0,1.12000000476837,5.0,0.0,0.444444444444444,0.104058094322681,0.0,0.0,3.70247933884298,6.87061834335327,2.0,24.67,10.6641836166382,0.845680594444275,-0.394438356161118,0.160140424966812,126.093997001648,4.76033067703247,0.0,0.367782115936279,55.173583984375,7.4633412361145,45.3215 +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,6.01259756088257,-206.283447265625,0.0,118.503242492676,118.316368103027,0.258456826210022,183.526672363281,-113.367706298828,0.0,2.88820123672485,1182.35034179688,0.373098403215408,304.0,6.66536998748779,9.0,3.22000002861023,333.944427490234,542.386108398438,2.94168281555176,0.0,0.0749742612242699,0.0,1.0,0.0,0.392355978488922,14.0030822753906,2.69210004806519,-0.0335966683924198,17.0738658905029,20.3323707580566,-0.375352561473846,-0.00958143826574087,4.4156,783.010009765625,15.0,6.43786982248521,0.00394858559593558,11.7807893753052,7.24740219116211,18.0,2.77099990844727,10.0,0.0,0.1,0.317764699459076,4.0,0.0,3.32179930795848,15.562066078186,1.0,12.89,21.6647415161133,0.607644021511078,-0.247328251600266,6.44322381049278e-06,218.193994522095,6.43787002563477,0.0,0.242973953485489,215.628051757812,9.95276737213135,75.109 +InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,7.44073677062988,-195.329727172852,0.0,95.5812225341797,249.211944580078,0.251584976911545,239.933929443359,-113.142150878906,14.0,4.09670829772949,744.970886230469,0.379626244306564,180.0,4.67577505111694,8.0,1.67999994754791,414.224334716797,529.375915527344,0.0,0.0,0.444515347480774,0.0,0.0,1.0,0.284878998994827,31.9730739593506,2.1314001083374,-0.403440684080124,0.0,31.8642425537109,-0.337219178676605,0.353955000638962,3.6538,842.059997558594,0.0,8.32,-0.172457680106163,10.0029411315918,4.54286575317383,4.0,2.21600008010864,9.0,0.0,0.692307692307692,0.256897151470184,0.0,0.0,7.04,14.8002519607544,3.0,95.94,28.2189464569092,0.71512097120285,-0.298808127641678,0.0903048515319824,239.192999839783,8.31999969482422,2.0,0.233832269906998,165.01237487793,10.8809242248535,66.3155 +InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,2.39871740341187,-30.6638298034668,0.0,18.2228584289551,200.649795532227,0.61592823266983,81.6258926391602,-9.6894178390503,6.0,1.05156683921814,239.745712280273,0.51399153470993,24.0,5.38893938064575,2.0,1.89999997615814,258.319152832031,286.182647705078,1.0,0.0,0.0269859880208969,0.0,0.0,0.0,0.182504624128342,14.0090990066528,-0.176100000739098,-0.0086546540260315,0.0,5.16618537902832,-0.0970409587025642,-0.00449029682204127,0.2728,294.010009765625,0.0,2.22222222222222,-0.000348042667610571,2.36688089370728,0.0310112107545137,0.0,0.972000002861023,3.0,2.0,0.2,0.134557202458382,0.0,0.0,3.0,4.61611652374268,1.0,27.64,0.0,0.817495405673981,-0.360699981451035,0.178281828761101,74.0619983673096,2.22222232818604,0.0,0.308975249528885,57.6693649291992,4.73205089569092,29.3221 +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%2C1-2H3,7.13541078567505,-272.331237792969,0.0,105.621543884277,314.864990234375,0.18797579407692,308.161499023438,-175.179702758789,7.0,2.82898664474487,1005.46380615234,0.349802434444427,370.0,4.91119718551636,12.0,2.77999997138977,479.062347412109,560.734497070312,3.96540641784668,2.0,0.545336365699768,0.0,0.0,1.26491105556488,0.25525826215744,15.9979305267334,-0.196199998259544,-0.363818198442459,11.9466505050659,21.9925518035889,-0.423361241817474,0.193818584084511,3.6004,1384.0400390625,4.0,10.6875,-0.032525472342968,9.10868453979492,0.0384944416582584,12.0,3.64599990844727,13.0,4.0,0.5,0.131113544106483,2.0,2.0,6.54934601664685,17.9251384735107,4.0,52.6,31.3134708404541,0.74474173784256,-0.312769204378128,0.0395067445933819,256.171993255615,10.6875,,0.452341854572296,164.197357177734,12.1850347518921,76.823 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.35405921936035,-37.7487182617188,,26.9688472747803,190.814743041992,0.127306953072548,93.0834045410156,-13.0793857574463,3.0,1.46623921394348,469.146789550781,0.292833477258682,69.0,6.0753436088562,4.0,2.45000004768372,268.650146484375,346.485565185547,1.0,0.0,0.00105927919503301,0.0,0.0,0.0,0.22464257478714,12.1500968933105,1.78069996833801,-0.000127162595163099,4.74510288238525,9.0,-0.108947448432446,-0.000321628234814852,2.81,369.0,5.0,3.2396694214876,-7.63912903494202e-05,4.4755916595459,3.17089247703552,6.0,3.44199991226196,5.0,0.0,0.111111111111111,0.242367118597031,1.0,0.0,2.0,6.8174614906311,0.0,0.0,5.0,0.77535742521286,-0.209916934370995,0.133846282958984,108.098997116089,3.23966932296753,,0.209664240479469,77.8354110717773,5.96410179138184,40.531 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,4.55834054946899,-350.140319824219,,164.783798217773,-249.960144042969,0.362385421991348,49.1655769348145,-161.95622253418,0.0,3.44343066215515,991.575927734375,0.222215250134468,102.0,6.18343162536621,4.0,1.46000003814697,106.293235778809,404.503295898438,9.1254653930664,0.0,0.226349651813507,0.0,0.0,0.0,0.770199954509735,34.9729766845703,2.68379998207092,-0.00179769203532487,0.0,22.0907783508301,-0.756983876228333,-0.111216224730015,4.6592,37.060001373291,6.0,3.39506172839506,-0.0553342513740063,3.22788405418396,7.20278263092041,7.0,3.61999988555908,5.0,0.0,0.0,0.162481993436813,6.0,0.0,1.5625,5.86913633346558,0.0,20.23,58.8057632446289,0.229800045490265,-0.356198877096176,6.39188302287153e-09,265.329993247986,3.3950617313385,,0.450024008750916,356.253387451172,9.11668109893799,53.1568 +InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,3.01243877410889,,1.0,,,,,,7.0,1.00621938705444,305.032531738281,,-884901888.0,2.72999811172485,4.0,1.67999994754791,,,0.0,0.0,0.140168607234955,0.0,0.0,0.0,,34.9698524475098,0.697300016880035,-0.0810559466481209,0.0,8.45029354095459,,0.0127998143434525,-0.2402,305.029998779297,0.0,4.16666666666667,-0.0405138731002808,,0.486227303743362,0.0,1.69799995422363,5.0,0.0,0.5,,0.0,0.0,6.0,,1.0,4.44,5.44227266311646,,-0.345290243625641,,109.5149974823,7.0,0.0,,,6.92717218399048,35.1487 +InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,4.45978212356567,-317.600067138672,0.0,96.5128860473633,40.8650093078613,0.208062425255775,115.321189880371,-146.176818847656,4.0,2.02083516120911,754.697692871094,0.268026769161224,221.0,3.84210753440857,8.0,1.78999996185303,250.559692382812,359.385101318359,4.50879764556885,2.0,0.62351667881012,0.0,0.0,1.76716732978821,0.455606043338776,16.0171489715576,-0.0241999998688698,-0.378775507211685,8.09800910949707,20.2656688690186,-0.690053343772888,0.235454678535461,1.6912,404.070007324219,4.0,6.80529300567108,-0.119339421391487,11.6409120559692,0.000585640023928136,15.0,1.79900002479553,9.0,0.0,0.294117647058824,0.3685382604599,3.0,2.0,3.72889417360285,14.1150274276733,4.0,98.42,30.0885906219482,0.544393956661224,-0.319447696208954,0.0263972859829664,230.110994338989,6.80529308319092,,0.148885056376457,209.694671630859,9.12875461578369,57.943 +InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.89273476600647,-135.292343139648,0.0,60.8770523071289,-32.0910339355469,0.482346028089523,50.1825218200684,-45.0869903564453,0.0,1.35039246082306,418.745025634766,0.236909866333008,54.0,5.28905868530273,3.0,1.67999994754791,150.582489013672,246.304595947266,1.0,0.0,0.161398991942406,0.0,1.0,0.0,0.548147737979889,78.9185180664062,0.835500001907349,-0.0698763430118561,2.94168281555176,14.3171377182007,-0.405971199274063,-0.0459087863564491,1.5497,88.0299987792969,3.0,2.52,0.055652778595686,2.98557257652283,0.698060274124146,7.0,1.0,4.0,0.0,0.0,0.228182777762413,2.0,2.0,1.48760330578512,4.68268489837646,1.0,33.12,7.9847674369812,0.451852291822433,-0.357260197401047,4.69804861680245e-09,169.964997291565,2.51999998092651,0.0,0.362422972917557,182.673522949219,5.59043884277344,33.6018 +InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,1.85105729103088,-33.5995101928711,0.0,24.0693321228027,137.916213989258,0.72569751739502,65.2986755371094,-10.0443992614746,5.0,0.406526267528534,126.468162536621,0.422793745994568,24.0,3.28822922706604,3.0,1.78999996185303,218.430526733398,245.319122314453,0.0,0.0,0.132066667079926,1.0,0.0,0.0,0.26932829618454,16.0059242248535,-0.394300013780594,-0.0442660227417946,0.0,4.33209180831909,-0.11239368468523,-0.0192874670028687,0.9854,124.01000213623,0.0,4.0,-0.0023360603954643,2.81936717033386,0.155472487211227,1.0,1.15600001811981,4.0,2.0,0.5,0.289064854383469,0.0,1.0,4.0,3.92258071899414,1.0,17.07,1.33209192752838,0.73067170381546,-0.389461845159531,0.10430870950222,64.0429983139038,4.0,0.0,0.176938161253929,80.5142974853516,3.3998122215271,20.972 +InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,4.93773174285889,-162.50830078125,,81.7023849487305,-68.6782913208008,0.360843002796173,56.1986770629883,-60.3475074768066,0.0,3.090651512146,1006.36181640625,0.178547218441963,107.0,6.35869979858398,5.0,1.78999996185303,151.336013793945,360.246765136719,2.80396580696106,0.0,0.104978561401367,0.0,1.0,0.0,0.59247100353241,34.9688529968262,2.27810001373291,-0.0729134604334831,6.4474196434021,19.2934627532959,-0.437614530324936,0.0307510402053595,3.2384,214.039993286133,6.0,2.80276816608997,-0.022639213129878,5.0894832611084,5.18973970413208,7.0,1.77900004386902,6.0,0.0,0.0,0.275097668170929,3.0,0.0,1.45124716553288,7.26933813095093,1.0,79.93,17.5695514678955,0.407528966665268,-0.26657110452652,0.0571489073336124,197.670999526978,2.80276823043823,,0.242720872163773,220.014312744141,8.00967979431152,51.882 +InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,3.62482666969299,-121.65518951416,0.0,57.9291038513184,111.437606811523,0.359585016965866,102.574203491211,-48.7385520935059,4.0,1.55377316474915,552.240356445312,0.302098780870438,113.0,4.7842755317688,4.0,2.23000001907349,256.033111572266,324.874237060547,1.31037068367004,1.0,0.137390077114105,0.0,0.0,0.0,0.360921561717987,15.9949178695679,-0.166600003838539,-0.0364430397748947,8.42163562774658,11.4982776641846,-0.303660750389099,-0.0264582820236683,3.8824,374.019989013672,6.0,3.1640625,0.00258159916847944,6.95731592178345,0.0277555603533983,9.0,0.372000008821487,5.0,0.0,0.0,0.329847455024719,2.0,0.0,1.6,8.99889659881592,2.0,26.02,8.8303689956665,0.639078438282013,-0.302669763565063,0.0436718203127384,227.884994506836,4.13265323638916,0.0,0.183198243379593,144.595520019531,6.50210618972778,50.8944 +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-1,4.33221101760864,,0.0,,,,,,3.0,2.13258790969849,864.517761230469,,1640261632.0,-4.14888472732855e-06,6.0,1.46000003814697,,,6.08364343643188,0.0,0.315698623657227,0.0,0.0,0.0,,22.9897708892822,,0.013379342854023,10.5838384628296,20.8783264160156,,-0.0538613796234131,3.8464,349.100006103516,0.0,5.32544378698225,-0.0804107561707497,,,17.0,,7.0,0.0,0.111111111111111,,3.0,0.0,2.56,,2.0,114.7,34.0570487976074,,-0.412000238895416,,228.11899471283,9.1065092086792,0.0,,,8.91417217254639,61.7245 +InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,5.02357006072998,-15.1732816696167,0.0,7.72994804382324,301.879364013672,0.477567970752716,112.330261230469,-5.25749731063843,0.0,4.08560419082642,811.104614257812,0.485332131385803,91.0,6.59174537658691,3.0,2.45000004768372,324.188201904297,331.358489990234,1.5,0.0,0.0250725504010916,0.0,0.0,0.0,0.0643839314579964,14.0030794143677,-1.5786999464035,-0.00619121035560966,10.3923044204712,13.1661853790283,-0.0437905043363571,-0.00590305589139462,1.1971,790.010009765625,0.0,1.83673469387755,-0.000406366802053526,2.46359419822693,2.4922935962677,0.0,2.31200003623962,4.0,6.0,0.0,0.0698958113789558,0.0,0.0,0.877914951989026,5.77592945098877,1.0,27.64,6.4985556602478,0.935616075992584,-0.324847966432571,0.28286799788475,134.116996765137,1.83673465251923,0.0,0.290604263544083,22.3088417053223,7.05204153060913,45.9251 +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%2Fs1,8.92723751068115,-182.263626098633,0.0,77.6750793457031,331.275909423828,0.237873703241348,274.178955078125,-108.113838195801,3.0,7.06827259063721,1961.06262207031,0.417324542999268,354.0,4.9142894744873,9.0,3.44000005722046,462.224395751953,505.1962890625,4.77054214477539,3.0,0.194334834814072,2.0,0.0,0.0,0.220759376883507,15.9982643127441,1.37730002403259,-0.09685567766428,16.7050762176514,24.6641845703125,-0.307269006967545,0.0181352011859417,3.8715,2454.02001953125,2.0,5.81717451523546,-0.00550732528790832,10.3608798980713,1.89695525169373,4.0,6.11299991607666,10.0,10.0,0.0833333333333333,0.284554779529572,0.0,1.0,2.60631001371742,14.5366954803467,2.0,40.13,41.9925537109375,0.779240608215332,-0.350781917572021,0.126202151179314,272.217992782593,5.81717443466187,0.0,0.161058157682419,130.948471069336,14.4848537445068,87.5935 +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,5.08364915847778,-246.721649169922,0.0,118.91333770752,112.817932128906,0.324983388185501,180.662567138672,-135.039459228516,4.0,2.59201455116272,1028.39196777344,0.503746807575226,203.0,5.46296167373657,7.0,3.0,330.076599121094,502.334259033203,0.5,0.0,0.091385506093502,0.0,0.0,0.0,0.396938920021057,15.9949188232422,2.43530011177063,-0.0436969622969627,9.06131935119629,17.3320922851562,-0.450768768787384,-0.00435632048174739,2.5557,601.010009765625,10.0,5.55765595463138,0.0021397341042757,6.23656797409058,5.93068599700928,6.0,2.07500004768372,8.0,0.0,0.117647058823529,0.199628293514252,2.0,0.0,2.65140478668054,10.4028730392456,1.0,20.23,23.3283672332764,0.603061079978943,-0.369098007678986,0.168931022286415,196.163994789124,5.55765581130981,,0.231564596295357,217.258666992188,8.79806613922119,64.7158 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.4817841053009,-122.824478149414,0.0,50.5887031555176,-23.9428062438965,0.463390409946442,43.2541160583496,-37.6257743835449,0.0,0.910911679267883,349.284240722656,0.373638838529587,54.0,4.67193412780762,3.0,1.67999994754791,141.197479248047,213.287017822266,0.5,0.0,0.159899801015854,0.0,1.0,0.0,0.539079070091248,34.9693794250488,1.2422000169754,-0.115299142897129,3.30192732810974,10.6161994934082,-0.400944620370865,0.0677288994193077,1.4406,88.0299987792969,3.0,2.52,-0.0390674099326134,2.76269936561584,1.54306089878082,7.0,0.824000000953674,4.0,0.0,0.0,0.191302210092545,2.0,2.0,1.8,4.69525098800659,1.0,33.12,8.2158145904541,0.46092090010643,-0.344673603773117,7.33949567788272e-10,125.513997077942,2.51999998092651,0.0,0.411597043275833,165.140274047852,4.76037120819092,30.9118 +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%2C1-5H3,8.89717674255371,-118.075775146484,0.0,46.8647651672363,452.484771728516,0.201694160699844,321.486633300781,-71.6624984741211,9.0,4.55974721908569,1001.29431152344,0.302345842123032,266.0,4.99172258377075,8.0,2.00999999046326,529.702209472656,580.647521972656,2.94168281555176,0.0,0.543546617031097,0.0,1.0,0.0,0.127228409051895,31.9720726013184,2.0171000957489,-0.45906063914299,3.08086538314819,33.8517189025879,-0.194549277424812,0.413914769887924,4.2353,1258.06994628906,2.0,7.69526627218935,-0.362432897090912,10.1057891845703,4.06869220733643,11.0,3.07500004768372,9.0,0.0,0.368421052631579,0.22308087348938,3.0,2.0,5.47919143876338,16.0212383270264,4.0,95.37,41.7638168334961,0.872771561145782,-0.309417396783829,0.0693357884883881,283.183997154236,7.69526624679565,3.0,0.299889713525772,77.217414855957,13.7544717788696,79.249 +InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,2.82136726379395,-34.6723899841309,,27.3358631134033,159.654205322266,0.141303911805153,79.5265197753906,-11.3343391418457,0.0,1.21823346614838,392.244659423828,0.222221672534943,58.0,5.84578132629395,4.0,2.33999991416931,243.276168823242,326.898132324219,0.333333343267441,0.0,0.00292761926539242,0.0,0.0,0.0,0.255804359912872,12.1500825881958,2.29620003700256,-0.00091627036454156,5.65685415267944,8.0,-0.106064811348915,-0.00011880823149113,2.3034,268.0,4.0,2.52,-2.99999337585177e-05,5.1854944229126,5.27253437042236,6.0,2.8659999370575,5.0,0.0,0.0,0.314577102661133,2.0,0.0,1.8,6.8885555267334,0.0,0.0,2.0,0.744195640087128,-0.208589196205139,0.0253069698810577,96.0879974365234,2.51999998092651,,0.22192357480526,83.6219635009766,5.30940103530884,35.916 +InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,2.28479218482971,-66.5531997680664,0.0,31.3026733398438,103.033027648926,0.455542147159576,62.9312896728516,-20.4302024841309,2.0,0.820497274398804,304.821563720703,0.186832025647163,60.0,3.75340366363525,4.0,1.89999997615814,205.004272460938,232.364593505859,0.0,0.0,0.219635352492332,1.0,1.0,0.0,0.332180380821228,15.9949169158936,-0.669399976730347,-0.0921366959810257,3.49413561820984,8.66446208953857,-0.216802969574928,0.000681488832924515,0.8941,113.019996643066,2.0,3.11111111111111,-0.0765260607004166,3.33555507659912,0.448096364736557,8.0,-0.426999986171722,5.0,0.0,0.125,0.256310105323792,1.0,3.0,1.8,4.9409761428833,2.0,29.96,3.88555788993835,0.667819619178772,-0.325649857521057,2.36307158729687e-07,102.071997642517,3.11111116409302,0.0,0.324919611215591,101.971237182617,4.24221324920654,29.6245 +InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,4.026038646698,-50.9058151245117,0.0,33.1290435791016,306.270202636719,0.471219152212143,171.76188659668,-23.0424556732178,9.0,1.513019323349,397.029541015625,0.3781818151474,87.0,5.12437438964844,6.0,2.23000001907349,379.459503173828,436.067077636719,0.0,0.0,0.0270459596067667,0.0,0.0,0.0,0.161691129207611,14.0091009140015,-2.13770008087158,-0.008552186191082,1.91925978660583,8.16618537902832,-0.112462066113949,-0.00479573383927345,1.5872,657.010009765625,0.0,6.125,-0.000169157283380628,9.96867084503174,4.56976127624512,0.0,2.95099997520447,7.0,5.0,0.625,0.398182392120361,0.0,0.0,8.0,11.5345668792725,1.0,27.64,5.16618537902832,0.838308870792389,-0.361126929521561,0.047246415168047,110.094997406006,6.125,0.0,0.0885104015469551,73.1892929077148,6.69023466110229,43.2431 +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%2Fs1,8.8904914855957,-166.418365478516,0.0,66.0900268554688,305.611297607422,0.240299105644226,233.313827514648,-91.0604858398438,3.0,7.13479328155518,1958.99682617188,0.401654988527298,354.0,4.90774440765381,9.0,3.44000005722046,426.394683837891,474.242340087891,4.77054214477539,4.0,0.196543991565704,1.0,0.0,0.0,0.220738738775253,15.9982643127441,2.14840006828308,-0.0988880395889282,16.7050762176514,24.6641845703125,-0.304139316082001,0.0151889445260167,4.0156,2454.02001953125,1.0,5.81717451523546,-0.00609705271199346,10.1572313308716,4.61562252044678,4.0,5.77600002288818,10.0,9.0,0.0416666666666667,0.290135085582733,0.0,1.0,2.60631001371742,14.1037368774414,2.0,40.13,41.9925537109375,0.779261291027069,-0.350782245397568,0.105953752994537,272.217992782593,5.81717443466187,0.0,0.173866122961044,120.783393859863,14.537260055542,87.6635 +InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,5.02110719680786,-70.6027603149414,0.0,33.2962303161621,267.312316894531,0.347093939781189,146.708831787109,-29.9546356201172,6.0,2.34820222854614,538.637634277344,0.396129190921783,166.0,3.93445873260498,8.0,2.33999991416931,345.791168212891,353.307403564453,0.5,1.0,0.2642782330513,0.0,1.0,0.5,0.184973850846291,15.9977865219116,-1.78340005874634,-0.152339711785316,5.1481785774231,12.9962759017944,-0.166409954428673,0.0612950883805752,2.6624,768.02001953125,0.0,5.61224489795918,-0.0332842506468296,9.61609268188477,3.18051552772522,3.0,3.31299996376038,9.0,5.0,0.416666666666667,0.360555410385132,0.0,1.0,4.0,11.8123092651367,2.0,26.3,8.66418361663818,0.81502616405487,-0.329210251569748,0.0695978626608849,152.107995986938,5.61224508285522,1.0,0.116328254342079,78.4788665771484,7.84359455108643,47.873 +InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,4.26829051971436,-137.958587646484,,108.1416015625,58.575813293457,0.155320033431053,137.152542114258,-68.3269958496094,3.0,2.01241135597229,751.80029296875,0.391065865755081,126.0,5.57733058929443,6.0,2.77999997138977,276.923797607422,495.271789550781,0.333333343267441,0.0,0.000915230135433376,1.0,0.0,0.0,0.440864980220795,12.1101980209351,3.27589988708496,-6.11804280197248e-05,6.59753942489624,12.0,-0.278551280498505,-0.000313612486934289,3.6271,652.0,5.0,3.80622837370242,-7.96215899754316e-05,10.5957164764404,10.731520652771,8.0,4.70900011062622,7.0,0.0,0.166666666666667,0.337826788425446,2.0,1.0,2.77777777777778,13.5189266204834,0.0,0.0,10.0,0.559135019779205,-0.146476581692696,0.0783833265304565,144.131996154785,3.80622839927673,,0.137847632169724,218.347991943359,8.09385776519775,55.233 +InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,4.61602067947388,-96.7715911865234,,48.6196899414062,209.654739379883,0.344407230615616,139.569549560547,-41.9802780151367,5.0,2.15776062011719,716.533081054688,0.466745883226395,153.0,3.88809776306152,7.0,2.45000004768372,321.731292724609,377.992919921875,0.333333343267441,0.0,0.215062648057938,1.0,0.0,0.0,0.258355289697647,15.9949178695679,1.28719997406006,-0.0999526754021645,7.48614168167114,13.8306474685669,-0.223074793815613,-0.0127471759915352,2.3453,628.02001953125,5.0,5.671875,0.0100571168586612,7.10651779174805,1.65688383579254,9.0,1.80999994277954,8.0,0.0,0.307692307692308,0.272601068019867,2.0,1.0,3.0,10.1987705230713,2.0,20.31,13.8303689956665,0.741644680500031,-0.297453075647354,0.0595931522548199,162.126996040344,5.671875,,0.243605434894562,112.076553344727,8.15642642974854,55.3905 +InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.31587505340576,-227.860336303711,,124.460083007812,-72.954345703125,0.420676082372665,90.6257858276367,-105.675590515137,2.0,2.3549702167511,792.205749511719,0.339899778366089,99.0,4.54441928863525,5.0,1.78999996185303,195.409576416016,337.899505615234,3.53277564048767,0.0,0.194551303982735,0.0,0.0,0.0,0.57865297794342,78.91943359375,1.58480000495911,-0.0352642126381397,6.60385465621948,22.8036289215088,-0.491318136453629,-0.0500028543174267,2.78888,86.0400009155273,5.0,3.6,0.0253994632512331,3.9601526260376,2.5115909576416,9.0,1.88199996948242,6.0,0.0,0.0,0.229043692350388,4.0,0.0,1.97530864197531,6.20009088516235,1.0,44.02,75.5332565307617,0.42134702205658,-0.357216566801071,2.46335529752173e-09,273.890995979309,3.59999990463257,,0.36127507686615,268.363922119141,8.47704982757568,48.2218 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,2.65734648704529,-86.4321517944336,,35.4582290649414,132.932601928711,0.433552473783493,80.7798843383789,-29.4679279327393,2.0,1.05332136154175,367.964691162109,0.117647081613541,71.0,4.68997287750244,4.0,2.00999999046326,236.934860229492,265.422790527344,0.5,0.0,0.207648083567619,0.0,0.0,0.25,0.305048197507858,15.9959182739258,0.341699987649918,-0.098047435283661,5.11154460906982,9.99627590179443,-0.25351345539093,-0.00579595705494285,1.4008,217.020004272461,6.0,3.2396694214876,-0.0440394021570683,4.60845375061035,0.116758890450001,8.0,0.975000023841858,5.0,0.0,0.111111111111111,0.266403943300247,2.0,0.0,2.0,6.6930947303772,0.0,29.46,6.43865299224854,0.694951772689819,-0.360407471656799,0.0141119295731187,116.074996948242,3.23966932296753,,0.297349482774734,104.002250671387,5.16486310958862,34.6588 +InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,5.69026041030884,-165.224548339844,,60.3683700561523,155.253768920898,0.254357188940048,127.696395874023,-71.6519927978516,2.0,3.52985572814941,1158.73913574219,0.428032577037811,195.0,6.09288787841797,7.0,2.00999999046326,294.459045410156,343.434295654297,0.333333343267441,0.0,0.27726799249649,0.0,1.0,0.0,0.320997774600983,31.9720726013184,0.0747999995946884,-0.204911693930626,5.98999404907227,25.5607891082764,-0.380996376276016,0.158059909939766,2.5093,690.049987792969,5.0,4.47258979206049,-0.129307955503464,7.29204893112183,0.00559504004195333,10.0,0.861000001430511,8.0,0.0,0.125,0.26407054066658,2.0,0.0,2.39714625445898,10.6386890411377,4.0,60.34,23.2678241729736,0.679002225399017,-0.327504396438599,0.149062961339951,212.188997268677,4.47258996963501,,0.165509670972824,139.205291748047,9.06154155731201,56.034 +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,7.01278305053711,-220.309906005859,0.0,103.647369384766,166.065078735352,0.258827358484268,194.292053222656,-120.253578186035,2.0,4.12957859039307,1247.37170410156,0.517933666706085,270.0,5.77476978302002,7.0,3.22000002861023,355.951690673828,519.295959472656,1.5,0.0,0.122577577829361,0.0,0.0,0.0,0.347880691289902,30.973762512207,1.91059994697571,-0.0313583686947823,15.8594980239868,29.1717700958252,-0.403617560863495,-0.0252282340079546,3.326,989.02001953125,18.0,6.84,-0.00465832697227597,5.73157930374146,3.65039229393005,20.0,1.97699999809265,8.0,0.0,0.136363636363636,0.070653922855854,3.0,0.0,3.12244897959184,13.4059934616089,1.0,26.88,39.7290725708008,0.652119278907776,-0.300362050533295,0.145115926861763,263.170994758606,6.84000015258789,0.0,0.427345514297485,189.886596679688,11.2396583557129,85.8345 +InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,3.37585067749023,-136.854339599609,0.0,48.3703765869141,70.0386047363281,0.283175587654114,72.7449493408203,-47.6275405883789,0.0,1.53946602344513,497.804565429688,0.272327184677124,63.0,5.45105743408203,3.0,1.57000005245209,209.027435302734,281.394866943359,1.5,1.0,0.173901379108429,0.0,1.0,0.0,0.399374544620514,34.9688529968262,-0.0907000005245209,-0.139572754502296,2.0800838470459,11.7826633453369,-0.393241226673126,0.125052362680435,0.851,289.040008544922,0.0,2.72222222222222,-0.0976873189210892,3.35489511489868,0.00822648964822292,4.0,1.33200001716614,4.0,0.0,0.0,0.185235664248466,0.0,0.0,2.0,5.78116989135742,3.0,52.53,13.3348379135132,0.600625455379486,-0.28402578830719,0.0705752223730087,137.528997421265,2.72222232818604,0.0,0.349110543727875,138.988830566406,5.99570083618164,34.1894 +InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,4.15168046951294,-242.284133911133,,129.204223632812,-351.534545898438,0.183313235640526,1.91311633586884,-87.7313995361328,10.0,2.5200629234314,849.533142089844,0.430886268615723,70.0,7.27336740493774,6.0,1.24000000953674,5.28337335586548,362.101287841797,3.96540641784668,4.0,0.195325762033463,0.0,0.0,0.0,0.985409140586853,34.9739570617676,3.6340000629425,-0.0433839522302151,0.0,20.7104244232178,-0.669106006622314,-0.0667404532432556,0.4776,9.0600004196167,2.0,6.45333333333333,-0.00285590719431639,3.41274070739746,13.2059564590454,4.0,4.4520001411438,7.0,0.0,0.384615384615385,0.222300812602043,0.0,2.0,3.7037037037037,5.41933298110962,0.0,43.7,46.6579627990723,0.014590872451663,-0.143226534128189,0.159686714410782,166.114995956421,4.0,,0.210578873753548,356.817901611328,8.80336093902588,52.8266 +InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,3.46938872337341,-69.5852737426758,0.0,33.9914321899414,175.290832519531,0.507853507995605,97.5724639892578,-25.2397880554199,2.0,1.94938743114471,434.492340087891,0.492250055074692,67.0,4.87030792236328,4.0,2.23000001907349,269.004119873047,318.830871582031,0.0,0.0,0.084070049226284,0.0,0.0,0.0,0.25836443901062,15.9949169158936,-0.333099991083145,-0.0306271184235811,0.0,9.33209228515625,-0.191844329237938,-0.0111814392730594,1.3148,369.010009765625,0.0,2.72222222222222,-6.87151405145414e-05,3.11533355712891,0.110955610871315,2.0,1.35000002384186,5.0,3.0,0.0,0.160041019320488,0.0,0.0,1.70414201183432,5.69821119308472,1.0,20.23,4.33209180831909,0.74163556098938,-0.377120465040207,0.172586783766747,112.086997032166,2.72222232818604,0.0,0.280691862106323,93.7132720947266,5.56009769439697,36.8678 +InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,4.92002725601196,-96.2474746704102,1.0,46.5824813842773,251.585021972656,0.332853883504868,161.286865234375,-43.8818130493164,0.0,2.45862126350403,756.440368652344,0.471265852451324,174.0,6.50530004501343,7.0,2.45000004768372,353.755950927734,440.994537353516,0.0,0.0,0.166362881660461,0.0,1.0,0.0,0.22409500181675,14.0040855407715,0.85860002040863,-0.101951651275158,4.74510288238525,14.8309259414673,-0.211102858185768,-0.0570257753133774,1.7869,744.02001953125,5.0,5.0242214532872,0.098121128976345,7.17120218276978,0.737193942070007,6.0,0.559000015258789,8.0,0.0,0.142857142857143,0.291626244783401,1.0,0.0,3.0,9.93009853363037,2.0,21.05,10.498556137085,0.775905013084412,-0.31364431977272,0.117921657860279,160.134996414185,5.02422142028809,0.0,0.159910038113594,102.170944213867,7.86949872970581,51.7405 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,3.14513397216797,-246.202575683594,,100.255950927734,-105.996612548828,0.364541381597519,58.0785522460938,-97.9671249389648,2.0,1.38682103157043,475.940338134766,0.117647103965282,119.0,3.61834383010864,5.0,1.35000002384186,145.958038330078,347.440185546875,2.38110160827637,0.0,0.196679979562759,0.0,0.0,0.0,0.633190810680389,15.9999933242798,1.02699995040894,0.0265110768377781,4.58575630187988,15.8783264160156,-0.618735134601593,-0.0533232837915421,2.255,133.070007324219,6.0,4.48148148148148,-0.104437246918678,3.89895606040955,1.05472898483276,13.0,0.903999984264374,6.0,0.0,0.153846153846154,0.193561792373657,3.0,0.0,2.47933884297521,6.59258079528809,0.0,111.87,22.7790622711182,0.366809189319611,-0.401944428682327,0.0202056188136339,180.074995994568,4.48148155212402,,0.388378649950027,251.954650878906,6.20668458938599,45.7508 +InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,3.09365582466125,-100.067916870117,,54.8071403503418,48.2521133422852,0.462675213813782,71.9889678955078,-35.632625579834,0.0,1.48328006267548,510.823852539062,0.136025071144104,67.0,5.97476625442505,4.0,2.00999999046326,202.168258666992,335.497161865234,1.65096366405487,0.0,0.0458443500101566,0.0,0.0,0.0,0.43224623799324,34.9693794250488,1.02180004119873,-0.010837989859283,5.85380077362061,11.1179227828979,-0.281023025512695,-0.0240701902657747,2.2306,217.020004272461,5.0,2.72222222222222,0.0139094227924943,4.80803442001343,1.04407525062561,7.0,1.29299998283386,5.0,0.0,0.0,0.290866702795029,3.0,0.0,1.70414201183432,6.66712474822998,1.0,26.02,8.06966018676758,0.567753732204437,-0.300834268331528,0.0149596687406301,133.536996841431,2.72222232818604,,0.263884723186493,153.916152954102,5.94329452514648,40.6014 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.977283895015717,-54.6895637512207,0.0,36.150764465332,21.4423179626465,0.704080760478973,42.1508445739746,-15.3034658432007,4.0,0.096225045621395,81.6017379760742,0.493557006120682,14.0,3.21398043632507,2.0,1.67999994754791,150.633285522461,232.777160644531,0.0,0.0,0.137713983654976,2.0,0.0,0.0,0.461686104536057,16.0059242248535,0.408399999141693,-0.0556201115250587,0.0,3.33209204673767,-0.1954425573349,-0.0122001171112061,0.3713,37.0099983215332,1.0,3.0,-0.00103676482103765,1.97144746780396,0.166790559887886,4.0,0.293000012636185,3.0,0.0,0.333333333333333,0.275845229625702,0.0,2.0,4.0,2.81182646751404,1.0,17.07,0.0,0.538313925266266,-0.382195264101028,1.2605413246547e-07,52.0319986343384,3.0,0.0,0.298872888088226,129.190963745117,2.27005553245544,16.261 +InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,2.63372921943665,-165.215667724609,,87.1199417114258,-66.5093383789062,0.492988258600235,61.4813613891602,-63.688720703125,2.0,1.06052780151367,365.423767089844,0.164447352290154,88.0,4.54810667037964,5.0,1.67999994754791,159.489532470703,310.214050292969,0.333333343267441,0.0,0.112610802054405,0.0,0.0,0.0,0.586266338825226,31.9720726013184,-0.506900012493134,-0.0143555505201221,5.65685415267944,11.6052093505859,-0.428587883710861,-0.0114610809832811,1.8236,135.039993286133,6.0,3.40828402366864,7.14058623998426e-05,4.05197620391846,0.256947606801987,10.0,1.72000002861023,6.0,0.0,0.1,0.266586869955063,2.0,0.0,2.28571428571429,5.88280963897705,0.0,66.05,7.8266453742981,0.413733661174774,-0.325787425041199,2.54132430654863e-08,134.069996833801,3.40828394889832,,0.311217486858368,225.998870849609,5.02032470703125,36.9288 +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,5.68246126174927,-187.589782714844,0.0,75.3460006713867,133.790817260742,0.293444722890854,136.997848510742,-86.4428405761719,0.0,2.99884247779846,1063.77868652344,0.445178061723709,259.0,5.13098621368408,8.0,2.89000010490417,297.29931640625,407.495391845703,5.08567523956299,1.0,0.272335708141327,0.0,1.0,0.25,0.354830145835876,15.995922088623,1.5353000164032,-0.0794417187571526,16.5180625915527,19.9962768554688,-0.407088965177536,-0.0433403067290783,3.46,689.02001953125,11.0,5.32544378698225,-0.104579694569111,6.79994869232178,2.35714602470398,9.0,1.87699997425079,9.0,0.0,0.0526315789473684,0.228730976581573,3.0,0.0,2.56,10.6530847549438,1.0,30.21,23.7670211791992,0.645169854164124,-0.336726784706116,0.116818360984325,212.162994384766,5.32544374465942,1.0,0.244873687624931,163.508514404297,9.29710578918457,67.92 +InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,4.72052669525146,-18.9150314331055,0.0,10.7236042022705,294.063934326172,0.588961839675903,114.985298156738,-6.7064094543457,0.0,3.535888671875,716.281799316406,0.473588854074478,82.0,6.6308126449585,3.0,2.45000004768372,324.309234619141,348.744842529297,0.0,0.0,0.154349341988564,0.0,1.0,0.0,0.0853050500154495,15.9974184036255,1.31089997291565,-0.0509550981223583,2.82842707633972,12.6641836166382,-0.0533487237989902,-0.0452691540122032,2.7441,790.010009765625,0.0,2.025,0.0132318278774619,3.12638115882874,1.71845877170563,0.0,2.59500002861023,4.0,2.0,0.0,0.107502065598965,0.0,0.0,1.11111111111111,6.55880355834961,1.0,9.23,7.0,0.914694964885712,-0.390225172042847,0.250134825706482,136.108996391296,2.02500009536743,1.0,0.273195743560791,30.2452907562256,7.81402587890625,45.527 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.67698907852173,-85.5011596679688,,50.6771697998047,58.7167930603027,0.51353257894516,71.1735076904297,-29.8459892272949,0.0,1.12198138237,411.37646484375,0.278970092535019,58.0,5.52943229675293,4.0,1.89999997615814,203.893981933594,328.130493164062,0.333333343267441,0.0,0.0410009883344173,0.0,0.0,0.0,0.41589567065239,34.9688529968262,0.575399994850159,-0.0123502882197499,5.65685415267944,10.1179227828979,-0.244939059019089,-0.00201437715440989,1.9222,140.020004272461,6.0,2.52,-0.0010634494246915,3.38410115242004,0.33108514547348,7.0,0.901000022888184,5.0,0.0,0.0,0.233814999461174,2.0,0.0,1.8,5.24596357345581,1.0,26.02,4.11792278289795,0.584104359149933,-0.302465289831161,0.00166125281248242,121.525997161865,2.51999998092651,,0.353252083063126,145.177185058594,5.0206446647644,35.8644 +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%29,8.6498966217041,,0.0,,,,,,5.0,2.80100440979004,1184.41479492188,,755359680.0,5.05649995803833,5.0,2.67000007629395,,,4.76220293421648e-06,0.0,0.323518097400665,0.0,0.0,0.0,,31.9728298187256,-2.03099989891052,-0.224597156047821,0.00104044668842107,34.5579681396484,,0.0631789118051529,0.8595,2104.07006835938,0.0,4.0,-0.000317534140776843,,4.12496089935303,6.0,5.40000009536743,6.0,0.0,0.2,,2.0,0.0,3.11111111111111,,6.0,27.64,14.664740562439,,-0.328851848840714,,122.105997085571,14.1066665649414,,,,15.0751514434814,44.6301 +InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,2.95090413093567,-70.3147659301758,0.0,31.8217182159424,157.87646484375,0.500778317451477,86.0169830322266,-24.1374015808105,8.0,1.02350127696991,290.268768310547,0.34233957529068,63.0,4.40588998794556,5.0,2.11999988555908,250.576446533203,294.473754882812,0.0,0.0,0.094791166484356,0.0,0.0,0.0,0.270044714212418,15.9949159622192,-0.558499991893768,-0.0441078767180443,2.55577230453491,7.33209180831909,-0.20483423769474,-0.00416907155886292,1.1707,305.010009765625,0.0,5.14285714285714,0.000961047306191176,6.28550481796265,0.311922252178192,2.0,1.79100000858307,6.0,3.0,0.428571428571429,0.358844429254532,0.0,0.0,5.0,7.74274730682373,1.0,20.23,4.33209180831909,0.729955315589905,-0.406575053930283,0.0699660032987595,100.0759973526,5.14285707473755,0.0,0.118241436779499,92.6999816894531,5.2232346534729,34.3648 +InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,2.27048087120056,-43.1079330444336,0.0,34.5476875305176,139.590942382812,0.611802160739899,82.2548217773438,-14.7327327728271,0.0,0.812775373458862,283.827911376953,0.142857119441032,45.0,5.60143089294434,3.0,2.00999999046326,240.677383422852,314.078521728516,0.0,0.0,0.0781575813889503,0.0,1.0,0.0,0.295778632164001,14.0142469406128,-0.342900007963181,-0.0330635271966457,2.14913988113403,7.33237028121948,-0.126133695244789,-0.0143486289307475,1.39,154.009994506836,4.0,2.34375,0.00725735398009419,3.6092574596405,0.117580406367779,6.0,0.140000000596046,4.0,0.0,0.0,0.26743483543396,1.0,1.0,1.5,5.23146629333496,1.0,12.89,1.0,0.704221367835999,-0.324785083532333,0.021397789940238,86.072998046875,2.34375,0.0,0.288689076900482,101.086441040039,4.25661468505859,28.974 +InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,2.22452545166016,-69.3850173950195,0.0,29.3438129425049,130.924758911133,0.518762111663818,70.7692565917969,-21.9538707733154,7.0,0.680234611034393,268.202178955078,0.454219728708267,45.0,4.86549234390259,4.0,2.00999999046326,223.665618896484,265.078094482422,0.0,0.0,0.0842875465750694,2.0,0.0,0.0,0.293106734752655,15.9949159622192,1.15989995002747,-0.0277638174593449,2.38110160827637,6.33209180831909,-0.219290763139725,-0.0198554992675781,1.1094,214.009994506836,2.0,4.16666666666667,0.00437680585309863,3.69244313240051,1.34536802768707,2.0,1.20299994945526,5.0,0.0,0.5,0.241252332925797,0.0,2.0,3.84,5.63729095458984,1.0,20.23,3.33209204673767,0.706893265247345,-0.388132452964783,0.113546118140221,88.0649976730347,4.16666650772095,0.0,0.231450781226158,92.7408676147461,4.30058479309082,31.0178 +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%2Fs1,4.78990936279297,-35.8966751098633,0.0,16.8118858337402,283.233734130859,0.492011576890945,122.544288635254,-13.4003868103027,3.0,2.98719000816345,642.672729492188,0.471636980772018,95.0,5.44846248626709,5.0,2.45000004768372,328.269073486328,338.7353515625,3.14734530448914,0.0,0.0752622708678246,0.0,0.0,0.0,0.120639689266682,15.9979438781738,0.656300008296967,-0.0240425206720829,6.83080291748047,11.3320922851562,-0.0961592644453049,-0.0120851658284664,2.4395,851.010009765625,0.0,3.6,-0.00141777843236923,4.98068428039551,0.430729687213898,0.0,3.21099996566772,6.0,7.0,0.0909090909090909,0.230796590447426,0.0,0.0,2.21453287197232,7.76942539215088,1.0,20.23,11.3283681869507,0.879360318183899,-0.417630910873413,0.130550727248192,136.108996391296,3.59999990463257,0.0,0.228387147188187,45.035327911377,7.87793493270874,47.3498 +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%29,4.8824610710144,-283.005676269531,,105.878303527832,107.502647399902,0.260224342346191,161.46257019043,-146.328125,3.0,2.13614797592163,886.784606933594,0.269626796245575,238.0,5.30781507492065,8.0,2.55999994277954,312.276397705078,400.324523925781,3.14734530448914,1.0,0.190775126218796,0.0,0.0,0.0,0.396042346954346,15.995922088623,1.519700050354,-0.0956459268927574,11.4499855041504,17.9965553283691,-0.547346651554108,0.0347440615296364,3.0285,544.030029296875,11.0,6.07438016528926,-0.0913020819425583,11.617317199707,2.30948805809021,16.0,1.89600002765656,9.0,0.0,0.117647058823529,0.365975886583328,3.0,1.0,3.49519890260631,14.1450147628784,2.0,52.82,20.4869499206543,0.603957653045654,-0.359741449356079,0.061776552349329,202.147994995117,6.07438039779663,,0.116922274231911,204.77375793457,8.53779315948486,63.3746 +InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,4.37522268295288,-166.464004516602,0.0,88.1997833251953,110.27417755127,0.31835675239563,140.992477416992,-79.6930236816406,2.0,1.97848701477051,774.247985839844,0.358408242464066,183.0,5.3643364906311,7.0,2.55999994277954,294.507232666016,408.791625976562,2.38110160827637,1.0,0.203898578882217,0.0,1.0,0.0,0.384828805923462,15.9949178695679,0.467000007629395,-0.0811159685254097,11.1108913421631,15.6644620895386,-0.34771254658699,-0.00405489234253764,2.3126,394.019989013672,8.0,5.18559556786704,0.0195363946259022,7.1575140953064,0.218088999390602,14.0,0.776000022888184,8.0,0.0,0.133333333333333,0.298157602548599,2.0,2.0,2.75,9.79305171966553,2.0,29.96,15.494553565979,0.615171194076538,-0.287730872631073,0.10110692679882,174.13799571991,5.18559551239014,,0.168016269803047,184.233047485352,7.55161428451538,54.1115 +InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,2.91012239456177,-79.4004592895508,,49.367000579834,17.7714996337891,0.243740737438202,55.1113014221191,-25.6646938323975,2.0,1.21247494220734,410.741973876953,0.117650009691715,80.0,3.54915952682495,4.0,1.89999997615814,170.501266479492,323.231048583984,0.5,0.0,0.0582411661744118,0.0,0.0,0.0,0.47250959277153,16.0168704986572,0.595399975776672,-0.000891415576916188,5.11154460906982,11.2731170654297,-0.245646148920059,-0.0195172075182199,2.4264,199.029998779297,5.0,3.40828402366864,-0.00891489256173372,4.18216180801392,0.354501157999039,9.0,3.21700000762939,5.0,0.0,0.1,0.232961639761925,2.0,0.0,2.28571428571429,6.49455547332764,0.0,45.82,8.66073799133301,0.527490377426147,-0.275410950183868,0.0142223034054041,130.081996917725,3.40828394889832,,0.341828852891922,152.729766845703,5.57311105728149,40.001 +InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,2.20710682868958,-18.0505561828613,0.0,11.8742580413818,175.244064331055,0.784664988517761,58.2957458496094,-4.78152418136597,0.0,0.95710676908493,181.34294128418,0.502463698387146,20.0,5.78760480880737,1.0,1.78999996185303,220.070129394531,249.757659912109,0.0,0.0,0.0641189962625504,0.0,1.0,0.0,0.16922128200531,14.0080556869507,-0.973200023174286,-0.0346897058188915,0.0,5.33237028121948,-0.0681419968605042,0.00263020768761635,1.0147,176.009994506836,0.0,1.44,0.0,1.61196196079254,0.94711822271347,0.0,0.330000013113022,2.0,0.0,0.0,0.100747279822826,0.0,0.0,0.64,3.44684481620789,1.0,15.79,0.0,0.83077871799469,-0.345280349254608,0.152270883321762,62.0509986877441,1.44000005722046,0.0,0.380066066980362,44.8260765075684,3.32842707633972,20.7927 +InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,3.06726241111755,-144.8818359375,,67.1323089599609,-8.41331577301025,0.385465145111084,64.0846786499023,-52.4818305969238,2.0,1.37088894844055,527.452514648438,0.22853709757328,80.0,4.39909029006958,4.0,1.89999997615814,176.91276550293,283.630310058594,1.65096366405487,0.0,0.141130000352859,0.0,0.0,0.0,0.511612951755524,34.9688529968262,0.414499998092651,-0.0284731406718493,7.48569059371948,12.2841081619263,-0.399962157011032,-0.00796394236385822,1.79388,135.029998779297,5.0,3.40828402366864,-0.0369851142168045,3.45445823669434,0.171810254454613,9.0,0.541999995708466,5.0,0.0,0.0,0.188453704118729,3.0,0.0,1.99111111111111,5.90904712677002,2.0,49.81,11.7620182037354,0.488387048244476,-0.334467887878418,0.00113775057252496,147.543996810913,3.40828394889832,,0.414257317781448,185.326080322266,5.89050817489624,40.5794 +InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,2.61237239837646,-36.8024559020996,0.0,19.592794418335,256.063629150391,0.453695327043533,112.74390411377,-13.3880386352539,8.0,0.449914962053299,285.093475341797,0.399389356374741,45.0,3.87893414497375,3.0,1.89999997615814,309.92236328125,318.822326660156,0.0,1.0,0.262800455093384,0.0,0.0,0.5,0.148052617907524,15.9959173202515,0.952400028705597,-0.147773697972298,0.0,7.99627590179443,-0.101166486740112,0.0218530427664518,1.348,305.019989013672,0.0,2.52,0.00903296656906605,3.77563333511353,0.907065749168396,3.0,1.54100000858307,4.0,0.0,0.285714285714286,0.209994837641716,0.0,1.0,7.2,6.15599298477173,2.0,26.3,6.99627590179443,0.851947367191315,-0.310055136680603,0.182526558637619,104.063997268677,2.51999998092651,1.0,0.204146981239319,53.8587455749512,5.8164963722229,31.519 +InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,4.31294870376587,-140.537200927734,0.0,84.878158569336,37.8620262145996,0.432092308998108,101.21110534668,-60.6250305175781,0.0,2.28420662879944,810.416870117188,0.500043928623199,144.0,6.83765602111816,5.0,2.67000007629395,234.621337890625,407.714721679688,4.24264049530029,0.0,0.116519190371037,0.0,1.0,0.0,0.456115305423737,15.9949178695679,1.36790001392365,-0.0506212674081326,13.1604700088501,15.6641836166382,-0.325784683227539,-0.0132126193493605,3.586,373.010009765625,10.0,3.29251700680272,0.00429434049874544,7.15367031097412,1.87115037441254,13.0,1.91700005531311,6.0,0.0,0.0,0.324085801839828,0.0,0.0,1.33333333333333,9.34573364257812,0.0,13.14,13.6641836166382,0.543884694576263,-0.308664560317993,2.18890350289769e-09,160.130995750427,3.2925169467926,0.0,0.234552264213562,196.759307861328,7.02705049514771,53.72 +InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,5.32191467285156,-55.7789344787598,0.0,31.8594264984131,296.529174804688,0.381623536348343,162.632446289062,-24.5991973876953,5.0,3.027174949646,953.084106445312,0.458740144968033,153.0,4.43002700805664,6.0,2.77999997138977,368.770751953125,399.433197021484,1.31037068367004,3.0,0.128190889954567,2.0,0.0,0.0,0.163808524608612,15.9949178695679,1.57679998874664,-0.0316778309643269,6.53404712677002,14.3320922851562,-0.126479312777519,-0.0346379764378071,3.6582,974.010009765625,3.0,4.68,-0.00588914006948471,6.55208301544189,2.48629832267761,6.0,3.65000009536743,7.0,4.0,0.142857142857143,0.224072024226189,0.0,0.0,3.27272727272727,10.3656454086304,1.0,17.07,15.3320922851562,0.836191475391388,-0.294703304767609,0.102270431816578,172.141995429993,4.67999982833862,0.0,0.265633523464203,72.2415771484375,9.68426895141602,60.153 +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,7.44041633605957,-433.380889892578,0.0,167.955642700195,138.180450439453,0.145495057106018,258.156005859375,-282.899047851562,5.0,3.20756149291992,1091.63464355469,0.418147385120392,389.0,4.1133828163147,9.0,2.89000010490417,395.476379394531,582.775329589844,0.75,0.0,0.483807504177094,0.0,0.0,1.5,0.394158780574799,30.973762512207,2.77110004425049,-0.506972551345825,11.8764972686768,35.7372817993164,-0.663908183574677,0.454294919967651,5.3315,1094.05004882812,18.0,8.90909090909091,-0.156585097312927,12.0821294784546,7.67899513244629,23.0,3.05100011825562,10.0,0.0,0.24,0.281921595335007,3.0,0.0,5.78566732412886,17.0355892181396,1.0,54.57,46.4469680786133,0.605841219425201,-0.246067151427269,0.0948303192853928,311.167993545532,8.90909099578857,3.0,0.195940881967545,257.295928955078,12.4644031524658,88.8165 +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%29,4.31416654586792,-114.893547058105,,49.8477058410645,191.433609008789,0.28043520450592,131.331771850586,-48.9046478271484,4.0,2.03544330596924,762.235534667969,0.332989305257797,139.0,4.43353319168091,6.0,2.45000004768372,308.542724609375,350.369415283203,1.31037068367004,1.0,0.151726588606834,0.0,0.0,0.0,0.275128871202469,16.0059261322021,1.93359994888306,-0.0728432983160019,7.06555128097534,13.4982776641846,-0.269923776388168,-0.000862291955854744,2.083,628.02001953125,4.0,4.02216066481994,-0.0061501651071012,7.59482097625732,3.73880887031555,9.0,2.02600002288818,7.0,0.0,0.153846153846154,0.310712486505508,2.0,1.0,3.0,10.1587104797363,2.0,43.09,12.9965543746948,0.724871098995209,-0.351244390010834,0.0859268680214882,162.126996040344,4.02216053009033,,0.166456505656242,117.109107971191,8.29500007629395,53.6599 +InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,5.02333450317383,-35.3246459960938,0.0,19.7359313964844,400.976440429688,0.457969725131989,213.304229736328,-17.0527019500732,11.0,2.01166725158691,474.577545166016,0.606004118919373,150.0,3.94320487976074,9.0,2.45000004768372,441.859375,406.608520507812,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.0846889764070511,15.9979438781738,-2.7014000415802,-0.0336307436227798,0.0,10.3320922851562,-0.0731749460101128,-0.00744553282856941,3.1194,914.010009765625,0.0,10.0,-0.000603174732532352,16.2112331390381,7.29756212234497,0.0,4.2649998664856,10.0,8.0,0.8,0.446088492870331,0.0,0.0,10.0,17.4667797088623,1.0,20.23,7.33209180831909,0.91531103849411,-0.421722233295441,0.0270943380892277,136.108996391296,10.0,0.0,0.0447876751422882,40.8829536437988,7.8111743927002,49.6958 +InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,3.46876192092896,-50.7236099243164,,22.8311767578125,263.739715576172,0.409353107213974,123.835960388184,-19.4256935119629,2.0,1.67422485351562,530.377807617188,0.260799795389175,97.0,4.88548421859741,5.0,2.23000001907349,323.355590820312,364.773468017578,2.38110160827637,0.0,0.300519555807114,0.0,0.0,0.0,0.1556666046381,15.9959192276001,0.85259997844696,-0.169532507658005,4.58575630187988,12.3283681869507,-0.132447496056557,0.0200326517224312,2.0122,419.019989013672,5.0,4.13265306122449,-0.0629015788435936,6.35039854049683,0.726926743984222,8.0,1.47699999809265,6.0,0.0,0.181818181818182,0.279003411531448,3.0,0.0,1.97530864197531,9.003342628479,0.0,18.46,11.4386529922485,0.844333410263062,-0.349294304847717,0.0231077801436186,140.096996307373,4.13265323638916,,0.271554350852966,59.6158676147461,7.04854726791382,44.283 +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%2C1-2H3,6.0746898651123,-145.659637451172,,56.1132164001465,297.566741943359,0.258870452642441,209.4609375,-75.0640716552734,7.0,2.57922148704529,841.335021972656,0.450429081916809,303.0,3.9171769618988,11.0,2.67000007629395,406.452819824219,447.587646484375,1.65096366405487,0.0,0.436508595943451,1.0,0.0,0.365148365497589,0.211290210485458,15.998706817627,-1.17320001125336,-0.213224649429321,8.7603759765625,18.6604595184326,-0.282648265361786,-0.0571882985532284,3.4668,1097.03002929688,5.0,9.0,0.15274803340435,14.3691339492798,1.37639820575714,10.0,3.39800000190735,12.0,4.0,0.470588235294118,0.381172120571136,3.0,1.0,5.44444444444444,17.0743446350098,1.0,35.53,20.6567363739014,0.788709819316864,-0.375298082828522,0.0301084704697132,216.150994300842,9.0,,0.128328695893288,108.886054992676,10.5696802139282,68.0185 +InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,2.37062120437622,-151.948348999023,0.0,63.700366973877,-108.425231933594,0.532485544681549,30.4340591430664,-46.6197814941406,6.0,0.537852883338928,309.586181640625,0.374451875686646,24.0,4.79124784469604,2.0,1.24000000953674,99.1940536499023,241.062622070312,0.0,0.0,0.239392504096031,0.0,0.0,0.0,0.676695764064789,34.9710578918457,1.23950004577637,-0.0809684842824936,0.0,11.1873044967651,-0.495246887207031,-0.111551217734814,1.3489,34.0400009155273,0.0,1.63265306122449,0.0728234425187111,1.79926550388336,1.53636026382446,0.0,1.33700001239777,3.0,0.0,0.2,0.172732889652252,0.0,0.0,5.33333333333333,3.19220280647278,1.0,20.23,0.0,0.323304235935211,-0.389718472957611,0.197003334760666,146.379996299744,1.63265311717987,0.0,0.239352822303772,207.619277954102,5.05600070953369,27.3758 +InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.258198887109756,,0.0,,,,,,3.0,0.0,32.0300483703613,,-294967296.0,-8.84833980308031e-07,1.0,1.01999998092651,,,0.0,0.0,0.00289858062751591,0.0,0.0,0.0,,22.9897689819336,,-0.00120552268344909,0.0,2.71997618675232,,-0.000243767673964612,-0.1183,4.03999996185303,0.0,2.0,0.0,,,3.0,-1.67900002002716,2.0,0.0,0.0,,0.0,0.0,0.0,,3.0,38.38,0.0,,-0.269533097743988,,42.0209999084473,12.0,0.0,,,1.02456390857697,9.9744 +InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,3.55581760406494,-213.401916503906,,85.5597152709961,-73.9726257324219,0.379169851541519,57.5736694335938,-80.7362899780273,2.0,1.67264795303345,569.2880859375,0.100000388920307,134.0,5.25948715209961,5.0,1.46000003814697,152.178558349609,345.700561523438,3.53277564048767,0.0,0.183328747749329,0.0,0.0,0.0,0.597762107849121,34.9701538085938,0.0885000005364418,0.00673824455589056,5.11154460906982,16.8783264160156,-0.564063310623169,-0.0202541593462229,2.5634,218.070007324219,5.0,4.68,-0.0452435165643692,3.95778846740723,0.0078322496265173,13.0,2.57699990272522,6.0,0.0,0.142857142857143,0.132331445813179,4.0,0.0,2.75,7.76379060745239,0.0,111.87,22.5624942779541,0.402237892150879,-0.1925930082798,0.0101128304377198,192.085995674133,4.67999982833862,,0.48011189699173,226.151184082031,7.12933444976807,50.4878 +InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,3.13071346282959,-64.5055770874023,0.0,41.2090759277344,153.209564208984,0.455906242132187,98.4688720703125,-24.1080017089844,2.0,1.57213497161865,348.385192871094,0.315542489290237,60.0,4.01093482971191,4.0,1.89999997615814,263.472351074219,278.198577880859,0.0,1.0,0.0232657622545958,0.0,0.0,0.0,0.29502922296524,15.9949169158936,-1.01629996299744,0.0058974833227694,3.04182171821594,8.719651222229,-0.172597035765648,-0.0105061186477542,1.7807,305.019989013672,1.0,3.11111111111111,-0.00612894864752889,3.19424080848694,1.03286564350128,3.0,1.16299998760223,5.0,3.0,0.0,0.192655339837074,0.0,0.0,1.8,5.41206741333008,0.0,32.59,3.83036923408508,0.70497077703476,-0.266742676496506,0.105239950120449,102.071997642517,3.11111116409302,0.0,0.30455294251442,110.262786865234,4.92996120452881,32.3065 +InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,4.11535501480103,-19.9136371612549,0.0,11.1102228164673,340.042236328125,0.464744687080383,145.812957763672,-7.88849449157715,9.0,1.55767750740051,381.587432861328,0.576023936271667,96.0,4.74782371520996,7.0,2.23000001907349,368.088775634766,377.491912841797,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.070800393819809,14.0091009140015,-2.41499996185303,-0.0120891109108925,0.0,8.16618537902832,-0.0502697862684727,-0.00252518872730434,1.5888,657.010009765625,0.0,8.0,-0.000196016044355929,11.6463823318481,5.83222484588623,0.0,3.05999994277954,8.0,6.0,0.75,0.427603781223297,0.0,0.0,8.0,12.8906993865967,1.0,27.64,5.16618537902832,0.929199576377869,-0.363884657621384,0.0356621481478214,110.094997406006,8.0,0.0,0.0608661472797394,28.0465354919434,6.52709770202637,43.2651 +InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.41068363189697,-48.5586090087891,,42.7784843444824,98.4841842651367,0.157267838716507,76.8401565551758,-16.7944450378418,0.0,0.940455734729767,310.962677001953,0.133333265781403,45.0,5.76818132400513,3.0,2.23000001907349,222.171737670898,345.859283447266,0.0,0.0,0.00145821506157517,0.0,0.0,0.0,0.357623904943466,12.1500682830811,1.84979999065399,-0.000488055811729282,3.04182171821594,7.0,-0.140399903059006,-0.000225165713345632,1.995,183.0,5.0,2.34375,-1.5397899915115e-05,3.4548716545105,3.42176008224487,6.0,2.47399997711182,4.0,0.0,0.0,0.240003257989883,1.0,0.0,1.5,5.28803396224976,0.0,0.0,1.0,0.642376065254211,-0.210179626941681,0.0197823010385036,84.076997756958,2.34375,,0.326880007982254,123.687545776367,4.38675117492676,31.179 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.21579432487488,-159.652252197266,,61.5270767211914,113.39518737793,0.337012231349945,108.250518798828,-65.7832336425781,4.0,1.12064027786255,494.740112304688,0.352313429117203,103.0,4.70073890686035,5.0,2.00999999046326,262.717987060547,280.118255615234,1.19055080413818,1.0,0.187865033745766,0.0,0.0,0.0,0.362398087978363,15.9959192276001,0.321799993515015,-0.0881277248263359,5.77497339248657,11.9965543746948,-0.3874671459198,0.00757989939302206,2.0001,290.029998779297,6.0,4.13265306122449,-0.037441223859787,5.66765308380127,0.103555239737034,10.0,0.61599999666214,6.0,0.0,0.0909090909090909,0.272538423538208,2.0,1.0,3.26530612244898,8.13478946685791,2.0,52.82,10.7159271240234,0.637601912021637,-0.360429912805557,0.0736264511942863,142.09299659729,4.13265323638916,,0.229655668139458,149.322784423828,6.15104198455811,43.5046 +InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,2.51933932304382,-94.4412307739258,0.0,68.9660720825195,-80.9271621704102,0.371445685625076,42.0071029663086,-31.460865020752,5.0,1.04978132247925,242.588073730469,0.42013156414032,19.0,5.59424543380737,2.0,1.35000002384186,126.099601745605,333.126373291016,0.0,0.0,0.152642473578453,0.0,0.0,0.0,0.621466159820557,34.9710578918457,1.95550000667572,-0.0496864542365074,1.0,9.85521221160889,-0.283499717712402,-0.0685682073235512,2.0289,29.0300006866455,0.0,2.25,0.0419334247708321,1.32152390480042,3.8239803314209,0.0,2.15799999237061,3.0,0.0,0.25,0.112782843410969,0.0,0.0,4.0,2.7320556640625,0.0,0.0,0.0,0.378533840179443,-0.177462980151176,0.257633030414581,130.380996704102,2.25,0.0,0.258656531572342,207.026763916016,4.68613719940186,26.214 +InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,3.67845058441162,-60.8917236328125,,32.3802642822266,201.721008300781,0.443287938833237,107.944976806641,-22.8100452423096,4.0,1.42194879055023,493.571624755859,0.42192730307579,107.0,5.12339353561401,6.0,2.33999991416931,288.160552978516,364.203399658203,0.0,0.0,0.0671046748757362,0.0,0.0,0.0,0.230751529335976,14.0030784606934,1.15170001983643,-0.0422465465962887,4.19535875320435,10.3323707580566,-0.162551268935204,0.00629425328224897,0.7699,439.010009765625,5.0,4.7603305785124,0.00306864851154387,5.76022529602051,1.32641291618347,6.0,1.33899998664856,7.0,0.0,0.3,0.271440416574478,1.0,0.0,3.11111111111111,8.28506755828857,1.0,16.61,6.33237028121948,0.769248485565186,-0.312300801277161,0.127608865499496,122.105997085571,4.76033067703247,,0.177137270569801,86.4395446777344,6.30096483230591,44.7464 +InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,4.99156379699707,-49.9279899597168,0.0,32.6914596557617,386.715545654297,0.484924793243408,231.438354492188,-25.6597709655762,11.0,1.78445708751678,447.205413818359,0.339079737663269,150.0,5.0653190612793,9.0,2.45000004768372,450.325592041016,509.008758544922,0.0,0.0,0.167645782232285,0.0,0.0,0.0,0.123770423233509,15.9949169158936,-1.75629997253418,-0.0912995710968971,0.0,10.6641836166382,-0.0971483364701271,-0.00174603227060288,3.3834,914.010009765625,0.0,10.0,0.0073190163820982,9.51650905609131,3.08458971977234,0.0,3.85800004005432,10.0,6.0,0.8,0.287909060716629,0.0,0.0,10.0,13.2687520980835,1.0,9.23,7.66418409347534,0.876229584217072,-0.38064780831337,0.0467494390904903,136.108996391296,10.0,1.0,0.236038476228714,63.6100273132324,8.06510257720947,49.869 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,1.41978120803833,-60.9875755310059,0.0,36.9000473022461,125.371925354004,0.678773164749146,79.7128372192383,-20.8264198303223,5.0,0.255833625793457,114.092819213867,0.385958522558212,24.0,3.6579601764679,3.0,1.78999996185303,233.429107666016,262.167938232422,0.0,0.0,0.127094745635986,0.0,0.0,0.0,0.316431969404221,15.9979419708252,0.783699989318848,-0.0700253546237946,0.0,4.33209180831909,-0.178594499826431,-0.0161777287721634,0.00200000000000006,80.0100021362305,0.0,4.0,0.0411044731736183,4.5550708770752,0.614185690879822,2.0,0.368000000715256,4.0,0.0,0.0,0.378049373626709,0.0,0.0,4.0,5.43954563140869,1.0,20.23,1.33209192752838,0.683568000793457,-0.406782597303391,0.0554964393377304,64.0429983139038,4.0,0.0,0.107104398310184,108.057182312012,3.15432047843933,20.5358 +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%29,4.62404251098633,-231.150314331055,0.0,89.0815811157227,96.791259765625,0.264996498823166,134.88850402832,-109.392990112305,5.0,2.14216327667236,846.215026855469,0.298373013734818,194.0,4.77080821990967,7.0,2.45000004768372,285.023010253906,397.837921142578,3.14734530448914,1.0,0.27905410528183,0.0,0.0,0.5,0.397738754749298,15.995922088623,1.73619997501373,-0.258491635322571,11.1401453018188,17.3286457061768,-0.488426804542542,0.199997544288635,2.7624,519.030029296875,8.0,5.36507936507936,-0.0879223123192787,8.0635814666748,3.01439046859741,14.0,2.29200005531311,8.0,0.0,0.125,0.271418571472168,1.0,0.0,2.76543209876543,11.5985240936279,2.0,41.82,18.9928302764893,0.602261245250702,-0.325481712818146,0.0327593237161636,190.136995315552,5.36507940292358,1.0,0.272015929222107,188.23176574707,8.3441276550293,60.5638 +InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,5.26478433609009,-78.1684875488281,0.0,56.3085403442383,320.961029052734,0.405153214931488,227.208465576172,-41.6218414306641,12.0,2.13239216804504,529.013122558594,0.382818311452866,169.0,4.09353303909302,9.0,2.55999994277954,426.712097167969,485.615417480469,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.19860728085041,16.0059261322021,-2.18379998207092,-0.0234891343861818,2.12520051002502,11.3320922851562,-0.146805450320244,-0.0351925380527973,3.7161,957.010009765625,1.0,9.09090909090909,-0.00172985868994147,16.5031318664551,4.76898241043091,1.0,4.4210000038147,10.0,8.0,0.727272727272727,0.437669277191162,0.0,0.0,11.1111111111111,17.9989852905273,1.0,17.07,8.33209228515625,0.801392734050751,-0.385163754224777,0.035547811537981,148.119996070862,9.09090900421143,0.0,0.0475598126649857,105.751052856445,8.56510257720947,53.291 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.4776303768158,-61.2370338439941,,48.354736328125,-11.0503234863281,0.337058454751968,44.9788055419922,-18.7082443237305,0.0,0.985086858272552,338.915740966797,0.408221423625946,45.0,5.88618183135986,3.0,2.00999999046326,147.2275390625,305.505401611328,0.0,0.0,0.0253398139029741,0.0,0.0,0.0,0.518085300922394,34.9688529968262,1.77209997177124,-0.00822960771620274,3.04182171821594,8.95173740386963,-0.200445026159286,-0.0041178073734045,2.34,102.01000213623,6.0,2.34375,-0.000310150673612952,2.29557466506958,3.14033842086792,6.0,1.60399997234344,4.0,0.0,0.0,0.147544637322426,1.0,0.0,1.5,4.33078670501709,0.0,0.0,2.95173740386963,0.481914669275284,-0.199085682630539,9.23690401943844e-10,107.518997192383,2.34375,,0.469940483570099,158.277862548828,4.5206446647644,31.452 +InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,1.41289937496185,-103.832786560059,0.0,66.9962005615234,40.674976348877,0.633866548538208,82.7354507446289,-40.178279876709,5.0,0.241202265024185,122.242790222168,0.273865222930908,19.0,4.13177156448364,2.0,1.78999996185303,213.813354492188,315.392364501953,0.0,0.0,0.095205806195736,0.0,0.0,0.0,0.447441786527634,15.9979419708252,0.305500000715256,-0.0434895046055317,1.0,4.33209180831909,-0.268335253000259,-0.0059764520265162,0.0003999999999999,80.0100021362305,0.0,2.25,0.00186305318493396,2.40912747383118,0.0933302491903305,2.0,0.294999986886978,3.0,0.0,0.0,0.222028359770775,0.0,0.0,4.0,3.82783269882202,1.0,20.23,0.0,0.552558183670044,-0.40361675620079,0.123424910008907,64.0429983139038,2.25,0.0,0.247203931212425,173.138381958008,3.10191416740417,20.5138 +InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,2.61192059516907,-99.307357788086,,56.5095405578613,32.8474273681641,0.580948829650879,68.1049346923828,-35.056266784668,0.0,1.07860255241394,378.673126220703,0.380789458751678,58.0,4.71643447875977,4.0,1.89999997615814,192.927597045898,279.919921875,0.333333343267441,0.0,0.0807017013430595,0.0,0.0,0.0,0.453474909067154,34.9688529968262,1.20899999141693,-0.0240483935922384,5.65685415267944,10.2838296890259,-0.28131777048111,-0.00453288946300745,2.0456,113.019996643066,6.0,2.52,-0.00238370569422841,2.94237446784973,1.46168100833893,7.0,1.31200003623962,5.0,0.0,0.0,0.204120293259621,2.0,0.0,1.8,4.85946321487427,0.0,20.23,4.28382921218872,0.546525061130524,-0.36041647195816,3.57433127540219e-09,123.517996788025,2.51999998092651,,0.394506275653839,160.080169677734,4.89050817489624,33.1168 +InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,5.15918636322021,-205.427215576172,,75.3594055175781,97.9639053344727,0.290784299373627,118.491439819336,-90.446517944336,4.0,2.33770799636841,799.453247070312,0.153926014900208,150.0,4.87152767181396,6.0,2.11999988555908,269.124450683594,374.043121337891,3.30192732810974,1.0,0.473629713058472,0.0,0.0,0.447213590145111,0.388749420642853,78.9185180664062,0.633800029754639,-0.19696044921875,8.44337368011475,21.3131351470947,-0.466577857732773,-0.0542182065546513,2.2814,443.040008544922,6.0,5.77777777777778,-0.0359604172408581,6.72297811508179,0.401702433824539,10.0,1.66600000858307,7.0,0.0,0.285714285714286,0.242175817489624,3.0,0.0,2.99432892249527,10.2447814941406,1.0,35.53,31.0723724365234,0.611250579357147,-0.349703848361969,0.0378278493881226,248.010994911194,5.77777767181396,,0.305937737226486,171.160522460938,9.62786388397217,57.6705 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,3.02432322502136,-237.842330932617,,104.913528442383,-110.400337219238,0.38882240653038,60.0708236694336,-96.6074295043945,2.0,1.44714856147766,470.634307861328,0.117653027176857,123.0,4.02821350097656,5.0,1.35000002384186,147.891159057617,333.030487060547,1.65096366405487,0.0,0.184647783637047,0.0,0.0,0.0,0.635899841785431,34.9693794250488,1.29390001296997,0.0116413980722427,5.85380077362061,15.8783264160156,-0.585555136203766,-0.0213262028992176,2.255,133.070007324219,6.0,4.48148148148148,-0.0469178855419159,4.19783067703247,1.6741771697998,13.0,1.12300002574921,6.0,0.0,0.153846153846154,0.209501057863235,3.0,0.0,2.72108843537415,6.85172080993652,0.0,111.87,19.2301235198975,0.364100128412247,-0.297225445508957,0.0194486398249865,180.074995994568,4.48148155212402,,0.367883294820786,258.29150390625,5.72950744628906,45.7508 +InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,3.6501989364624,-181.138427734375,0.0,89.5499877929688,-107.703773498535,0.398700773715973,49.4020385742188,-67.5216445922852,0.0,2.37327098846436,703.504028320312,0.273210257291794,76.0,6.26292991638184,4.0,1.67999994754791,132.52946472168,351.232971191406,3.96540641784668,0.0,0.107515439391136,0.0,0.0,0.0,0.644466936588287,34.9710578918457,1.3128000497818,-0.0102050108835101,4.29827976226807,16.0213966369629,-0.485934942960739,-0.0552142076194286,3.229,106.040000915527,6.0,2.93877551020408,-0.00278427987359464,3.50931406021118,1.72344386577606,7.0,2.0550000667572,5.0,0.0,0.0,0.210568085312843,4.0,0.0,1.55017301038062,5.71465063095093,1.0,26.02,22.1764240264893,0.355533063411713,-0.300656735897064,0.00143366004340351,192.431995391846,2.93877553939819,,0.384475558996201,240.23323059082,7.1337308883667,45.8844 +InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,3.51816773414612,-50.8713226318359,0.0,24.8934917449951,201.551605224609,0.497509658336639,94.5513153076172,-17.5815296173096,3.0,2.05553817749023,449.521942138672,0.315784066915512,58.0,4.58693408966064,3.0,2.00999999046326,273.579742431641,309.745697021484,1.0,2.0,0.264785915613174,2.0,1.0,0.0,0.208409994840622,15.9949169158936,-2.74580001831055,-0.10978601872921,2.94168281555176,9.83064746856689,-0.147193759679794,-0.0798972621560097,1.2277,289.019989013672,3.0,2.72222222222222,0.099812276661396,3.75872683525085,7.53941774368286,6.0,0.787999987602234,4.0,0.0,0.111111111111111,0.187762126326561,0.0,1.0,1.46938775510204,6.43967342376709,1.0,22.0,6.99627590179443,0.791589975357056,-0.382153868675232,0.0386402271687984,114.082997322083,2.72222232818604,0.0,0.37767693400383,72.0281372070312,5.97716236114502,35.4175 +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%2C1-3H3,8.95805168151855,-170.527877807617,,78.8554916381836,384.804779052734,0.225085705518723,322.7001953125,-108.060829162598,9.0,4.91267251968384,1098.20812988281,0.269317507743835,274.0,4.99158668518066,9.0,1.89999997615814,509.244506835938,561.825988769531,0.333333343267441,0.0,0.48147913813591,0.0,0.0,0.412740916013718,0.196374982595444,31.9751663208008,1.59669995307922,-0.354701012372971,5.46568870544434,38.0829467773438,-0.269105464220047,0.282626092433929,4.6166,919.070007324219,6.0,7.55555555555556,-0.184891670942307,12.1997833251953,2.54945087432861,13.0,1.81099998950958,10.0,0.0,0.388888888888889,0.284523576498032,2.0,0.0,5.26748971193416,17.1177444458008,3.0,105.87,38.1596183776855,0.803624987602234,-0.361343890428543,0.0416062884032726,291.224998474121,7.55555534362793,,0.245695620775223,124.439727783203,12.7901029586792,77.3005 +InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,3.06538414955139,-93.6438827514648,0.0,29.2072620391846,162.366775512695,0.257808536291122,83.7859878540039,-31.4778938293457,0.0,1.54684817790985,452.586364746094,0.401046603918076,67.0,5.24327659606934,4.0,1.57000005245209,249.255722045898,260.923187255859,1.65096366405487,1.0,0.134244427084923,0.0,1.0,0.0,0.258486777544022,14.0060844421387,-0.888100028038025,-0.0848964154720306,0.0,10.1909141540527,-0.278582066297531,-0.00606157071888447,-0.0989999999999998,369.040008544922,0.0,2.72222222222222,0.0382755063474178,3.17185187339783,0.78872162103653,5.0,1.12999999523163,5.0,0.0,0.0,0.161580666899681,0.0,0.0,1.70414201183432,5.77988529205322,4.0,65.42,4.4985556602478,0.741513192653656,-0.27795398235321,0.130318060517311,116.082998275757,2.72222232818604,0.0,0.320907711982727,86.8889617919922,5.654700756073,31.7114 +InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,3.65749669075012,-86.0702819824219,0.0,39.4339904785156,101.592102050781,0.399423480033875,73.5879745483398,-28.9357433319092,0.0,2.02608823776245,484.582885742188,0.316949635744095,58.0,5.32768487930298,4.0,1.67999994754791,218.889755249023,289.829254150391,0.333333343267441,1.0,0.114943027496338,0.0,1.0,0.0,0.34890553355217,78.9183349609375,0.120200000703335,-0.0504700802266598,4.24264049530029,14.1512308120728,-0.256018757820129,-0.00440049171447754,1.2567,233.029998779297,0.0,2.52,0.0117171900346875,2.57061052322388,0.0144480401650071,3.0,1.33299994468689,5.0,0.0,0.0,0.147541478276253,0.0,1.0,1.8,4.84970235824585,2.0,39.64,7.81886053085327,0.651094436645508,-0.306123614311218,0.0979383513331413,167.972997665405,2.51999998092651,0.0,0.372006356716156,117.297645568848,6.16263151168823,34.3474 +InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,4.52333450317383,-34.0225791931152,0.0,19.1411933898926,372.274200439453,0.488007932901382,188.969528198242,-15.5208129882812,10.0,1.76166725158691,416.454711914062,0.599967300891876,122.0,3.94073820114136,8.0,2.33999991416931,414.232879638672,379.782104492188,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.0919760093092918,15.9979429244995,-2.41339993476868,-0.0336307436227798,0.0,9.33209228515625,-0.0745795890688896,-0.00744553282856941,2.7293,751.010009765625,0.0,9.0,-0.000603174732532352,13.4431533813477,5.82449960708618,0.0,3.69600009918213,9.0,7.0,0.777777777777778,0.436237305402756,0.0,0.0,9.14285714285714,14.6922426223755,1.0,20.23,6.33209180831909,0.90802401304245,-0.421720802783966,0.031895887106657,124.097996711731,9.0,0.0,0.0531210489571095,41.9586791992188,7.1040678024292,45.0788 +InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,3.18905282020569,-46.714054107666,1.0,22.9302711486816,206.319915771484,0.444196999073029,93.2570037841797,-15.9230718612671,9.0,1.33299338817596,389.071472167969,0.515959322452545,63.0,4.40868330001831,4.0,2.00999999046326,273.591217041016,297.460754394531,1.0,1.0,0.217788726091385,0.0,0.0,0.0,0.197356149554253,15.9949169158936,0.270300000905991,-0.0859978199005127,1.41421353816986,8.83064746856689,-0.137046605348587,-0.0219308920204639,-0.644,457.019989013672,1.0,3.92,-0.0502094328403473,3.13449573516846,0.0730620920658112,1.0,0.160999998450279,5.0,1.0,0.375,0.13200418651104,0.0,0.0,4.5,6.1540470123291,2.0,21.51,6.719651222229,0.802643835544586,-0.344978123903275,0.179741442203522,114.082997322083,3.92000007629395,0.0,0.310919642448425,67.2713165283203,6.6399188041687,39.6567 +InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,5.12136459350586,-13.397066116333,1.0,7.88475847244263,337.908294677734,0.465961277484894,136.109298706055,-5.08372402191162,5.0,2.90345525741577,638.489807128906,0.424853801727295,101.0,5.69215631484985,5.0,2.45000004768372,358.686889648438,378.405181884766,0.0,0.0,0.0899687558412552,0.0,0.0,0.0,0.0547575280070305,14.0030794143677,-0.771799981594086,-0.0506680272519588,4.02643537521362,11.498556137085,-0.0353050976991653,-0.00511300191283226,1.2438,914.010009765625,0.0,4.79289940828402,0.00875420309603214,4.19214057922363,0.595675230026245,0.0,2.73699998855591,6.0,3.0,0.272727272727273,0.163980573415756,0.0,0.0,2.5,7.59481382369995,1.0,4.44,10.1661853790283,0.94524246454239,-0.300464510917664,0.145975723862648,134.116996765137,4.79289960861206,0.0,0.302050173282623,20.7785911560059,7.97431135177612,51.0517 +InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,3.17370295524597,-82.3257369995117,,57.5844535827637,109.826072692871,0.604933142662048,101.371284484863,-32.8226585388184,0.0,1.6015739440918,446.05419921875,0.235267400741577,70.0,6.25058889389038,3.0,2.23000001907349,254.259307861328,366.625335693359,1.0,0.0,0.145050957798958,0.0,1.0,0.0,0.362267196178436,15.9949169158936,0.874100029468536,-0.0684775412082672,6.6689920425415,10.6641836166382,-0.206489279866219,-0.00928083527833223,1.6215,252.009994506836,5.0,2.31952662721893,0.00477154599502683,4.07902717590332,0.764050781726837,7.0,1.067999958992,4.0,0.0,0.0,0.255679935216904,2.0,0.0,0.996539792387543,6.04981565475464,0.0,9.23,4.33209180831909,0.637732803821564,-0.34482878446579,0.0307674221694469,112.086997032166,2.31952667236328,,0.294992685317993,144.433227539062,5.13186311721802,35.641 +InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,2.40403032302856,-37.173412322998,0.0,18.1640930175781,220.926132202148,0.46658119559288,91.2373886108398,-12.2954387664795,7.0,0.509449362754822,192.582672119141,0.355150699615479,47.0,3.61899375915527,4.0,1.78999996185303,275.842529296875,276.911804199219,0.0,1.0,0.270854920148849,0.0,0.0,0.5,0.166031509637833,16.0060234069824,-0.306300014257431,-0.165354937314987,0.81649661064148,6.99627590179443,-0.112388238310814,0.0505950078368187,0.9595,214.020004272461,0.0,4.16666666666667,-0.0157460998743773,4.90643215179443,0.0938196927309036,3.0,1.02199995517731,5.0,1.0,0.5,0.315513163805008,0.0,1.0,6.0,6.50705289840698,2.0,26.3,3.33209204673767,0.83396852016449,-0.339878916740417,0.0829310864210129,92.0529975891113,4.16666650772095,1.0,0.163051351904869,54.9164047241211,4.73071002960205,26.924 +InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,5.03687238693237,-35.0416297912598,0.0,32.0536575317383,202.303375244141,0.229195594787598,107.675361633301,-13.0986814498901,8.0,2.74539113044739,577.820068359375,0.471002250909805,74.0,5.75672149658203,6.0,1.89999997615814,288.053405761719,373.803436279297,0.0,0.0,0.0232434086501598,0.0,0.0,0.0,0.229398727416992,31.973072052002,0.731000006198883,-0.0027900175191462,0.0,16.4673233032227,-0.0937434583902359,-0.013208587653935,3.1878,385.019989013672,0.0,7.0,0.00250104675069451,7.58582544326782,0.534361004829407,0.0,2.99799990653992,7.0,2.0,0.714285714285714,0.341805130243301,0.0,0.0,7.2,9.61358547210693,0.0,50.6,7.33957052230835,0.770601272583008,-0.165716707706451,0.0687346756458282,136.200000762939,7.0,0.0,0.142191827297211,85.7500305175781,6.94842290878296,45.498 +InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.57914757728577,-200.062347412109,,97.1628112792969,-155.870086669922,0.46854367852211,39.5337448120117,-73.9680480957031,0.0,1.77611458301544,646.325500488281,0.470704406499863,76.0,5.6944317817688,4.0,1.67999994754791,106.927444458008,306.240386962891,3.53277564048767,0.0,0.150273352861404,0.0,0.0,0.0,0.710791945457458,34.9710578918457,1.94640004634857,-0.0175785459578037,5.11154460906982,16.1873035430908,-0.541111290454865,-0.0557856149971485,3.3524,79.0400009155273,6.0,2.93877551020408,-0.0263081453740597,3.0636157989502,3.78847289085388,7.0,2.46600008010864,5.0,0.0,0.0,0.179163172841072,4.0,0.0,1.75,5.35393524169922,0.0,20.23,36.3255653381348,0.289208054542542,-0.356718212366104,4.75840367109015e-10,194.423995018005,2.93877553939819,,0.427782446146011,262.797515869141,7.00359439849854,43.1368 +InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,4.57000350952148,-18.4163112640381,1.0,11.1846303939819,324.192535400391,0.480688333511353,135.237274169922,-7.04702234268188,10.0,1.61950373649597,483.272918701172,0.451605260372162,81.0,5.31243562698364,5.0,2.33999991416931,353.421844482422,380.530578613281,0.0,0.0,0.0909432992339134,0.0,0.0,0.0,0.0763863176107407,14.0030784606934,-0.66210001707077,-0.0555074475705624,0.0,9.49855613708496,-0.0481281988322735,0.00213920301757753,1.1013,810.010009765625,0.0,7.11111111111111,0.00629388960078359,4.21044683456421,0.438376396894455,0.0,2.40599989891052,6.0,3.0,0.666666666666667,0.153299689292908,0.0,0.0,5.53086419753086,7.82999658584595,1.0,4.44,9.0,0.923613667488098,-0.302894741296768,0.14048133790493,122.105997085571,7.11111116409302,0.0,0.321785748004913,29.2293128967285,7.68985414505005,48.5707 +InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,4.51757192611694,-147.244430541992,3.0,38.1072044372559,193.934036254883,0.190361648797989,113.658248901367,-57.3621406555176,0.0,2.91327428817749,858.004821777344,0.395396590232849,137.0,4.99944353103638,5.0,1.67999994754791,291.75244140625,298.446533203125,3.53277564048767,2.0,0.551406621932983,0.0,2.0,0.0,0.251092731952667,15.9959230422974,-0.870899975299835,-0.443573385477066,1.51967132091522,17.4922218322754,-0.377965718507767,0.351125091314316,-1.0293,659.059997558594,0.0,3.53875236294896,-0.271142333745956,4.06734895706177,0.758466839790344,6.0,-1.36300003528595,6.0,0.0,0.0,0.127148941159248,0.0,1.0,1.45454545454545,8.08834743499756,6.0,61.82,23.7882423400879,0.748907268047333,-0.286823213100433,0.112325690686703,184.113996505737,3.53875231742859,0.0,0.384809046983719,97.8184127807617,8.51994514465332,51.196 +InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,2.82842707633972,,0.0,,,,,,5.0,0.0,198.248840332031,,-589934592.0,2.34299874305725,1.0,1.67999994754791,,,0.0,0.0,0.116607010364532,0.0,0.0,0.0,,34.9688529968262,,-0.0932856053113937,0.0,4.66474103927612,,0.0349821038544178,0.3224,226.020004272461,0.0,1.0,0.0,,,0.0,0.38400000333786,2.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,-0.386426478624344,,62.0509986877441,2.22222232818604,0.0,,,5.707106590271,23.9564 +InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,3.47489190101624,-56.7135620117188,,31.479248046875,196.392349243164,0.459243059158325,103.681297302246,-20.8502807617188,4.0,1.34162664413452,513.306396484375,0.383809357881546,92.0,5.74754667282104,5.0,2.33999991416931,282.017120361328,363.783599853516,0.0,0.0,0.0972814038395882,0.0,0.0,0.0,0.232902646064758,14.0030784606934,1.4371999502182,-0.0751176849007607,3.96540641784668,10.498556137085,-0.154263064265251,0.0271169319748878,0.3311,439.010009765625,5.0,4.0,0.000362943188520148,5.80111598968506,2.06554388999939,6.0,1.15499997138977,6.0,0.0,0.2,0.287958830595016,1.0,0.0,3.11111111111111,8.08767604827881,1.0,4.44,7.33237028121948,0.767097353935242,-0.304209798574448,0.0900159105658531,122.105997085571,4.0,,0.192705661058426,85.6247634887695,6.54107189178467,45.0907 +InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,3.11413884162903,-46.083309173584,0.0,20.3491363525391,211.193511962891,0.474806219339371,90.7400131225586,-15.3595857620239,0.0,1.6204981803894,357.204193115234,0.573413848876953,51.0,5.4961142539978,3.0,1.89999997615814,272.246948242188,308.978973388672,1.88988161087036,0.0,0.220897287130356,0.0,1.0,0.0,0.183178424835205,15.9974184036255,-0.0993999987840652,-0.134950071573257,0.0,8.99655437469482,-0.13826359808445,0.0118523733690381,1.5998,385.019989013672,0.0,2.08264462809917,0.00971398036926985,2.88498306274414,0.00988036021590233,0.0,0.940999984741211,4.0,0.0,0.0,0.134121343493462,0.0,0.0,1.25,5.63295269012451,2.0,26.03,2.0,0.816821575164795,-0.380480885505676,0.110434725880623,102.071997642517,2.08264470100403,1.0,0.3774034678936,61.0534400939941,5.64029932022095,30.714 +InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,4.72793626785278,-102.872116088867,0.0,56.838005065918,207.392333984375,0.319557011127472,151.500366210938,-46.9550476074219,2.0,2.20106244087219,759.986145019531,0.249878987669945,212.0,6.04848432540894,8.0,2.55999994277954,331.916656494141,391.763458251953,0.333333343267441,0.0,0.160034164786339,0.0,2.0,0.0,0.272815823554993,14.0040864944458,-0.829200029373169,-0.0904961451888084,8.9230842590332,15.664740562439,-0.225378781557083,-0.00247432687319815,2.2618,547.02001953125,4.0,5.77777777777778,0.0302389040589333,9.09987831115723,0.687572658061981,6.0,0.151999995112419,9.0,0.0,0.2,0.351192653179169,2.0,4.0,3.59183673469388,11.3522825241089,2.0,25.78,10.3323707580566,0.727184176445007,-0.264992654323578,0.0279872585088015,172.14599609375,5.77777767181396,0.0,0.170422539114952,124.524322509766,7.92744302749634,55.882 +InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,2.61697340011597,-121.043586730957,0.0,60.8883399963379,150.109588623047,0.358534932136536,125.735687255859,-52.2908325195312,9.0,0.680740535259247,333.966094970703,0.406670600175858,74.0,4.38336944580078,5.0,2.00999999046326,291.054809570312,385.558013916016,1.0,2.0,0.273704469203949,1.0,0.0,0.5,0.326262056827545,15.9959182739258,1.78190004825592,-0.19878126680851,1.3731781244278,8.99627590179443,-0.280193448066711,0.113978303968906,1.2917,252.020004272461,1.0,4.83950617283951,-0.0573704764246941,7.32305288314819,3.17516756057739,5.0,1.3289999961853,6.0,0.0,0.5,0.354001522064209,0.0,3.0,4.5,9.09317207336426,2.0,26.3,5.33209180831909,0.673737943172455,-0.307951807975769,0.0789168775081635,116.074996948242,4.83950614929199,1.0,0.115747757256031,140.945220947266,5.51516723632812,35.97 +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%2Fs1,8.65539932250977,-238.010055541992,0.0,98.699104309082,221.785278320312,0.239072218537331,224.8544921875,-135.384338378906,3.0,6.53258657455444,1862.19128417969,0.37952521443367,354.0,4.89612483978271,9.0,3.44000005722046,395.301513671875,484.423553466797,4.77054214477539,2.0,0.195466756820679,5.0,0.0,0.0,0.305047154426575,15.995924949646,0.901400029659271,-0.114227257668972,16.7050762176514,24.6641845703125,-0.418429404497147,0.0304748676717281,3.5702,1654.02001953125,8.0,5.81717451523546,-0.0204918440431356,12.415018081665,0.812521934509277,17.0,7.94600009918213,10.0,3.0,0.0833333333333333,0.3305823802948,3.0,1.0,2.60631001371742,16.0377979278564,2.0,40.13,41.9925537109375,0.694952845573425,-0.33116340637207,0.0819923281669617,272.217992782593,5.81717443466187,0.0,0.143897816538811,173.516220092773,14.2777471542358,87.3455 +InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,2.78677582740784,-19.2902736663818,1.0,8.71635246276855,222.966491699219,0.498373985290527,72.1028823852539,-5.48397874832153,0.0,1.34060156345367,310.783996582031,0.42475625872612,45.0,5.65193176269531,3.0,1.78999996185303,253.626861572266,259.665008544922,0.0,0.0,0.165817841887474,0.0,1.0,0.0,0.107849985361099,14.0040788650513,-0.258500009775162,-0.0994803160429,0.0,7.83092641830444,-0.0678548738360405,-0.0603664331138134,0.2165,319.019989013672,0.0,2.34375,0.0962349399924278,1.94166576862335,0.0668222531676292,0.0,-0.532999992370605,4.0,0.0,0.0,0.0789041072130203,0.0,0.0,1.5,4.4275803565979,2.0,21.05,1.16618525981903,0.892150044441223,-0.31366166472435,0.190655276179314,88.068998336792,2.34375,0.0,0.37080591917038,30.6603736877441,4.7756404876709,27.5185 +InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,1.13272440433502,-41.5454711914062,0.0,18.0505771636963,93.9592590332031,0.701161861419678,40.8549156188965,-10.0832748413086,4.0,0.129099443554878,90.9452667236328,0.198908373713493,14.0,3.71449542045593,2.0,1.67999994754791,168.331893920898,182.642013549805,0.0,0.0,0.0901474505662918,1.0,0.0,0.0,0.306432843208313,15.9979419708252,0.258799999952316,-0.0430506281554699,0.0,3.33209204673767,-0.17117714881897,-0.00249569374136627,0.1647,69.0100021362305,1.0,3.0,0.000472597486805171,2.57651233673096,0.0669774413108826,2.0,0.11599999666214,3.0,0.0,0.333333333333333,0.318344116210938,0.0,1.0,4.0,3.40002512931824,1.0,20.23,0.0,0.693567156791687,-0.41696897149086,0.047163650393486,52.0319986343384,3.0,0.0,0.195044204592705,74.3726425170898,2.43877744674683,17.2828 +InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,2.24408769607544,-79.505256652832,0.0,40.6024055480957,64.8515701293945,0.407264024019241,61.3049240112305,-25.3804054260254,2.0,0.779442012310028,299.38720703125,0.412200778722763,60.0,4.05721569061279,4.0,1.89999997615814,192.040420532227,233.080917358398,0.0,0.0,0.1856579631567,0.0,1.0,0.0,0.39842477440834,14.014349937439,-0.31810000538826,-0.0695958957076073,3.04182171821594,8.49855613708496,-0.249053776264191,-0.0700141191482544,0.95328,88.0199966430664,4.0,3.11111111111111,0.0748677253723145,3.23809599876404,0.101187609136105,8.0,-0.400000005960464,5.0,0.0,0.0,0.249598979949951,1.0,1.0,1.8,4.86104249954224,2.0,36.68,3.33237051963806,0.601575195789337,-0.310624957084656,2.63335908634588e-09,100.079998016357,3.11111116409302,0.0,0.333868026733398,127.188850402832,4.20382833480835,28.952 +InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,2.43506097793579,-65.8693771362305,,35.0431632995605,86.6900634765625,0.507710754871368,62.0564994812012,-20.5254364013672,2.0,0.935655236244202,330.808288574219,0.332016736268997,60.0,3.79509139060974,4.0,2.11999988555908,199.149124145508,264.247833251953,0.0,0.0,0.137378633022308,1.0,0.0,0.0,0.360898941755295,15.9949159622192,1.01540005207062,-0.0562431924045086,3.96540641784668,8.33209228515625,-0.211385250091553,-0.0104927495121956,1.4991,140.009994506836,5.0,3.11111111111111,-0.00188819470349699,3.33025169372559,1.03103721141815,8.0,1.06299996376038,5.0,0.0,0.125,0.228936493396759,1.0,1.0,1.8,5.2150731086731,1.0,17.07,3.66418385505676,0.639101088047028,-0.29739835858345,1.25716148602351e-09,100.0759973526,3.11111116409302,,0.361418008804321,112.459060668945,4.37234973907471,31.8295 +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%29,5.80563545227051,-183.861511230469,1.0,52.771411895752,161.255508422852,0.251945078372955,119.750015258789,-76.3681640625,4.0,3.85517859458923,965.32421875,0.47087574005127,142.0,5.59820222854614,6.0,1.89999997615814,288.306243896484,349.163146972656,4.94145393371582,1.0,0.38096958398819,0.0,1.0,0.0,0.305883228778839,78.9183349609375,-0.300300002098083,-0.254723221063614,1.76976454257965,21.1477851867676,-0.442659020423889,0.146929457783699,1.9908,779.049987792969,0.0,4.68,-0.106204174458981,5.84403324127197,0.0901800915598869,3.0,1.00399994850159,7.0,1.0,0.142857142857143,0.245515331625938,0.0,1.0,2.34319526627219,8.84538745880127,4.0,55.12,34.456485748291,0.694116771221161,-0.364678919315338,0.142556339502335,248.014995574951,4.67999982833862,0.0,0.196756556630135,127.050735473633,10.2831439971924,57.6008 +InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,2.62062644958496,-36.2791709899902,0.0,24.5588207244873,163.860931396484,0.637060701847076,76.701774597168,-11.5445652008057,7.0,0.695705771446228,255.653747558594,0.467560648918152,38.0,4.0960111618042,3.0,2.00999999046326,241.037811279297,279.027770996094,0.5,1.0,0.121032923460007,0.0,0.0,0.0,0.24253086745739,16.0059242248535,0.353799998760223,-0.0235174670815468,2.0,6.33209180831909,-0.114008463919163,-0.035226259380579,1.6215,282.010009765625,1.0,3.06122448979592,-0.00155618379358202,2.99895572662354,0.125174432992935,1.0,1.51499998569489,4.0,3.0,0.333333333333333,0.190873548388481,0.0,0.0,6.0,5.10172748565674,1.0,17.07,4.66418409347534,0.757469117641449,-0.385114282369614,0.154697179794312,88.0649976730347,3.06122446060181,0.0,0.257471412420273,77.176887512207,5.19270515441895,30.136 +InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,2.88851475715637,-50.9602165222168,1.0,26.201530456543,177.166885375977,0.40827602148056,85.3827743530273,-17.0228710174561,3.0,1.10747873783112,420.442443847656,0.199322044849396,69.0,5.8244686126709,4.0,2.00999999046326,255.604629516602,316.017486572266,0.0,0.0,0.153064250946045,0.0,1.0,0.0,0.234813764691353,14.014349937439,-0.519200026988983,-0.118061363697052,2.14913988113403,9.8309259414673,-0.152556151151657,0.080870471894741,1.1476,289.019989013672,3.0,3.2396694214876,-0.0583683587610722,4.80097103118896,0.269568651914597,7.0,0.493000000715256,5.0,0.0,0.111111111111111,0.264751970767975,1.0,2.0,2.0,6.99507427215576,2.0,16.13,5.16618537902832,0.765186250209808,-0.310460329055786,0.0269439555704594,112.090997695923,3.23966932296753,0.0,0.28672006726265,78.437744140625,5.70382833480835,38.564 +InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,5.20846366882324,-265.242462158203,0.0,125.531173706055,43.4466972351074,0.273009747266769,148.264892578125,-138.789505004883,1.0,2.56380248069763,1021.55822753906,0.448485136032104,232.0,5.58255386352539,8.0,2.55999994277954,283.350982666016,470.579132080078,4.32963848114014,1.0,0.166648954153061,0.0,0.0,0.0,0.45848423242569,34.9688529968262,1.32379996776581,-0.048370897769928,14.7861557006836,19.4500141143799,-0.506908357143402,-0.0148881059139967,3.1532,489.029998779297,11.0,5.55765595463138,-0.029113482683897,7.77914237976074,1.75244641304016,15.0,1.72500002384186,9.0,0.0,0.117647058823529,0.285567730665207,4.0,0.0,3.02972651605232,10.8937797546387,2.0,43.09,22.1659412384033,0.54151576757431,-0.30195426940918,0.118276685476303,221.601994514465,5.55765581130981,,0.167633011937141,239.904281616211,9.23829460144043,65.7389 +InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,2.86480784416199,-71.1624984741211,,39.7515678405762,81.3406829833984,0.50446617603302,66.2321395874023,-23.167049407959,3.0,1.18031537532806,408.408355712891,0.134644076228142,69.0,4.43584012985229,4.0,2.23000001907349,203.446044921875,282.633728027344,1.0,1.0,0.123175352811813,0.0,0.0,0.0,0.375072449445724,15.9949169158936,0.95389997959137,-0.0308603160083294,4.74510288238525,9.33209228515625,-0.218590676784515,-0.0294300224632025,1.8892,217.009994506836,6.0,3.2396694214876,-0.00125173502601683,4.59081888198853,0.90992522239685,8.0,1.24399995803833,5.0,0.0,0.111111111111111,0.280892431735992,1.0,0.0,2.0,6.48552131652832,1.0,17.07,5.66418409347534,0.624927580356598,-0.29402694106102,0.0250962767750025,112.086997032166,3.23966932296753,,0.267047166824341,122.105354309082,5.29499959945679,36.4465 +InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,5.14626455307007,-36.7444953918457,0.0,30.2783679962158,269.855621337891,0.320008009672165,142.423324584961,-15.2700548171997,9.0,2.43915748596191,510.113861083984,0.360378235578537,96.0,5.32749080657959,7.0,2.23000001907349,342.714782714844,415.573944091797,0.0,0.0,0.0265686046332121,0.0,0.0,0.0,0.175321787595749,31.9720706939697,-0.435600012540817,-0.0147832706570625,0.0,11.3395700454712,-0.0884186699986458,0.000150809966726229,3.3198,604.010009765625,0.0,8.0,0.00109141739085317,6.9630446434021,0.189747363328934,0.0,3.88100004196167,8.0,4.0,0.75,0.28202822804451,0.0,0.0,8.0,9.8158016204834,0.0,25.3,8.33957004547119,0.824678242206573,-0.170406445860863,0.0590783320367336,128.154998779297,8.0,0.0,0.231550693511963,72.8591613769531,7.46738576889038,47.141 +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%2Fs1,4.66384744644165,-29.0549297332764,0.0,13.4666376113892,265.400909423828,0.528392553329468,104.698677062988,-9.98768520355225,0.0,4.74795722961426,778.283996582031,0.479817301034927,73.0,5.51274633407593,3.0,2.45000004768372,304.576354980469,303.368988037109,0.5,0.0,0.0751043036580086,0.0,0.0,0.0,0.113964378833771,15.9949169158936,0.94319999217987,-0.0243192762136459,3.96540641784668,12.3320922851562,-0.0845229849219322,-0.0110853081569076,2.1935,790.010009765625,0.0,1.83673469387755,-0.00206686905585229,2.22090196609497,0.889626264572144,0.0,2.73399996757507,4.0,7.0,0.0,0.0254027023911476,0.0,0.0,0.665972944849116,6.04814863204956,1.0,20.23,3.99627590179443,0.886035621166229,-0.391914576292038,0.302601933479309,136.108996391296,1.83673465251923,0.0,0.330194473266602,39.175464630127,7.7232346534729,45.2358 +InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,2.76174092292786,-40.1499061584473,0.0,25.2979946136475,176.463287353516,0.577921748161316,83.5049133300781,-13.2435617446899,7.0,0.97632473707199,251.056671142578,0.359328746795654,45.0,3.68711113929749,4.0,2.00999999046326,253.158081054688,282.122283935547,0.0,0.0,0.130912274122238,1.0,0.0,0.0,0.23251211643219,16.0059242248535,0.121299996972084,-0.045258566737175,2.38110160827637,6.33209180831909,-0.121720656752586,-0.0154181504622102,1.6215,282.010009765625,0.0,4.16666666666667,-0.00464252661913633,3.994384765625,0.0147136896848679,1.0,2.01799988746643,5.0,4.0,0.5,0.26873567700386,0.0,1.0,3.84,5.77517318725586,1.0,17.07,3.33209204673767,0.76748788356781,-0.388801485300064,0.105350956320763,88.0649976730347,4.16666650772095,0.0,0.203001454472542,76.6947860717773,4.97716236114502,30.136 +InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,3.99156379699707,-40.0638809204102,0.0,26.9490776062012,338.318298339844,0.560956358909607,181.360885620117,-18.285551071167,9.0,1.28445708751678,334.455200195312,0.39044201374054,96.0,5.00828742980957,7.0,2.23000001907349,397.364074707031,451.141265869141,0.0,0.0,0.167645782232285,0.0,0.0,0.0,0.129370093345642,15.9949169158936,-1.18029999732971,-0.0912995636463165,0.0,8.66418361663818,-0.0877804905176163,-0.00174596952274442,2.6032,604.010009765625,0.0,8.0,0.00731924269348383,10.4873504638672,1.39310812950134,0.0,2.72000002861023,8.0,4.0,0.75,0.389353334903717,0.0,0.0,8.0,12.3022937774658,1.0,9.23,5.66418409347534,0.870629906654358,-0.380642294883728,0.0467189624905586,112.086997032166,8.0,1.0,0.100809939205647,59.045783996582,6.65088891983032,40.635 +InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,3.16332960128784,-138.829193115234,,43.7401580810547,131.245452880859,0.297381103038788,92.1153793334961,-51.1704788208008,2.0,1.3620947599411,519.834899902344,0.100005097687244,89.0,4.9187593460083,4.0,2.00999999046326,249.915664672852,262.166229248047,2.38110160827637,1.0,0.252073884010315,0.0,0.0,0.25,0.321960806846619,15.9982604980469,0.627600014209747,-0.132884666323662,5.55315780639648,12.1624612808228,-0.376653611660004,0.0142612354829907,1.5786,290.029998779297,5.0,4.13265306122449,-0.0860000774264336,3.99453830718994,0.393881767988205,10.0,1.2059999704361,5.0,0.0,0.181818181818182,0.146215960383415,2.0,1.0,2.21453287197232,7.56129026412964,2.0,53.31,13.6565818786621,0.678039193153381,-0.367292374372482,0.0106443203985691,142.09299659729,4.13265323638916,,0.461067736148834,118.670204162598,6.16486310958862,42.4515 +InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,4.70076417922974,-120.318771362305,,54.0536270141602,216.798156738281,0.389753848314285,152.610855102539,-54.6973533630371,6.0,2.11844277381897,735.133911132812,0.470076471567154,140.0,4.24669885635376,6.0,2.45000004768372,335.700897216797,404.575927734375,0.5,0.0,0.172242477536201,0.0,0.0,0.0,0.261552572250366,15.9949178695679,1.33179998397827,-0.0761149302124977,6.63657808303833,13.8306474685669,-0.264667391777039,-0.0692334845662117,1.8136,744.02001953125,5.0,5.671875,0.0893884524703026,5.85013771057129,1.77369129657745,7.0,1.66700005531311,7.0,0.0,0.307692307692308,0.196854472160339,2.0,0.0,3.32409972299169,9.81886386871338,2.0,23.47,14.9965543746948,0.738447427749634,-0.394430637359619,0.109769225120544,162.126996040344,5.671875,,0.294424802064896,118.902755737305,8.3251485824585,56.1518 +InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,2.20084023475647,-87.4984359741211,0.0,98.4021835327148,-104.365341186523,0.332887500524521,57.2298240661621,-34.5183258056641,5.0,0.0,270.68994140625,0.418761253356934,12.0,6.56807088851929,1.0,1.35000002384186,145.068435668945,348.429962158203,0.0,0.0,0.121291056275368,0.0,0.0,0.0,0.632274746894836,34.9710578918457,2.02929997444153,-0.0756512582302094,0.0,9.85521221160889,-0.221794530749321,0.0150057300925255,2.3765,29.0300006866455,0.0,1.0,0.0,1.33793270587921,4.11805868148804,0.0,2.46900010108948,2.0,0.0,0.0,0.115586459636688,0.0,0.0,0.0,2.74476671218872,0.0,0.0,0.0,0.367725282907486,-0.146236628293991,0.256263971328735,130.380996704102,1.0,0.0,0.256287395954132,249.433792114258,4.90168046951294,25.964 +InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,4.36390590667725,-178.190490722656,0.0,77.3627014160156,101.055137634277,0.349955379962921,122.545570373535,-79.6709289550781,0.0,1.81562829017639,716.460205078125,0.29398912191391,206.0,4.72221946716309,8.0,2.55999994277954,274.083068847656,360.657440185547,0.965489387512207,0.0,0.172237411141396,0.0,0.0,0.200000002980232,0.386990994215012,15.9959211349487,1.19599997997284,-0.0663317292928696,10.1704950332642,15.9962759017944,-0.398537456989288,-0.0176437012851238,3.1845,443.019989013672,12.0,5.18559556786704,-0.00477019511163235,8.9415283203125,1.43041598796844,14.0,1.87100005149841,9.0,0.0,0.133333333333333,0.349092990159988,3.0,0.0,3.27272727272727,11.1938323974609,0.0,29.46,11.9962759017944,0.613008975982666,-0.360447317361832,0.0930336490273476,176.129995346069,5.18559551239014,,0.108175709843636,173.027938842773,7.55161428451538,54.6228 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.91123104095459,-24.9407405853271,0.0,18.724536895752,221.312744140625,0.673323392868042,92.5495223999023,-8.31967449188232,0.0,1.4112309217453,282.326141357422,0.338085889816284,45.0,4.1998724937439,3.0,2.00999999046326,277.445220947266,283.483337402344,0.0,1.0,0.119860500097275,0.0,0.0,0.0,0.16827404499054,15.9949159622192,-1.05820000171661,-0.0240863692015409,3.04182171821594,7.33209180831909,-0.0747674182057381,-0.0319590643048286,1.5196,247.009994506836,1.0,2.34375,-0.00359773938544095,1.81870496273041,1.11978721618652,2.0,0.9200000166893,4.0,3.0,0.0,0.0750207081437111,0.0,0.0,1.5,4.19674396514893,1.0,17.07,1.33209192752838,0.83172595500946,-0.299189269542694,0.145873531699181,88.0649976730347,2.34375,0.0,0.420765519142151,56.1324653625488,4.44378232955933,28.092 +InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,4.09583711624146,-47.7829971313477,0.0,50.7427101135254,198.407028198242,0.351452738046646,136.625198364258,-20.6833553314209,7.0,1.54791843891144,341.545989990234,0.599932372570038,54.0,5.14568424224854,5.0,2.00999999046326,315.633575439453,432.860168457031,0.0,0.0,0.0292395427823067,0.0,0.0,0.0,0.270818561315536,78.9185180664062,-0.200299993157387,-0.011964843608439,0.0,11.6526756286621,-0.110388994216919,-0.0024591232649982,2.9616,319.010009765625,0.0,6.0,-0.000189749858691357,6.09177494049072,0.0401200912892818,0.0,3.80100011825562,6.0,4.0,0.666666666666667,0.371343433856964,0.0,0.0,6.0,7.3531494140625,0.0,0.0,8.65267562866211,0.729181408882141,-0.196193292737007,0.0639188066124916,151.969997406006,6.0,0.0,0.107623264193535,117.226570129395,6.49949502944946,37.936 +InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,3.12062644958496,-44.2741088867188,0.0,31.2346954345703,197.997634887695,0.574389457702637,104.064147949219,-16.2853412628174,8.0,1.0737498998642,313.605926513672,0.466314733028412,56.0,4.09601068496704,4.0,2.11999988555908,282.913757324219,322.035888671875,0.333333343267441,1.0,0.121041633188725,0.0,0.0,0.0,0.230857074260712,16.0059242248535,0.609399974346161,-0.0234892535954714,2.82842707633972,7.33209180831909,-0.120365716516972,-0.0351933613419533,2.0116,385.010009765625,1.0,3.9375,-0.00173097860533744,4.6017165184021,0.37136834859848,1.0,2.08400011062622,5.0,4.0,0.428571428571429,0.274378746747971,0.0,0.0,7.2,6.58166885375977,1.0,17.07,4.33209180831909,0.769142925739288,-0.385158747434616,0.104123398661613,100.0759973526,3.9375,0.0,0.196704924106598,84.9161376953125,5.8998122215271,34.753 +InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,4.42057418823242,-69.5376739501953,1.0,38.1511993408203,232.077392578125,0.400769293308258,134.614349365234,-28.9033851623535,11.0,1.89760756492615,496.725036621094,0.41000708937645,111.0,4.12507486343384,6.0,2.23000001907349,323.864074707031,368.521148681641,0.0,1.0,0.212510138750076,0.0,0.0,0.0,0.22082644701004,16.0059261322021,0.223100006580353,-0.0764127895236015,1.83548891544342,10.8306474685669,-0.167298316955566,-0.0299161802977324,0.2803,731.02001953125,1.0,6.69421487603306,-0.00386526179499924,5.2641339302063,0.0497736111283302,1.0,1.07200002670288,7.0,0.0,0.6,0.208671405911446,0.0,0.0,6.4,8.60768795013428,2.0,21.51,8.49827766418457,0.77917355298996,-0.385157734155655,0.120801478624344,138.104996681213,6.69421482086182,0.0,0.267636656761169,91.7866744995117,7.89099597930908,48.9607 +InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,6.17070245742798,-106.33065032959,,64.3148956298828,362.190673828125,0.313850402832031,275.426086425781,-61.9772682189941,8.0,2.79872441291809,820.332092285156,0.448701828718185,273.0,5.13253355026245,11.0,2.89000010490417,472.531860351562,563.670043945312,0.333333343267441,0.0,0.0165861845016479,0.0,0.0,0.0,0.189305678009987,14.0030813217163,-1.60319995880127,-0.00550848431885242,7.18781900405884,15.1661853790283,-0.182425066828728,-0.00387956574559212,4.1718,1234.01000976562,5.0,8.18685121107266,-0.00030823505949229,20.3174495697021,2.57025027275085,7.0,4.80499982833862,12.0,6.0,0.466666666666667,0.434984564781189,2.0,0.0,6.22222222222222,22.2458839416504,1.0,26.02,11.1661853790283,0.810694336891174,-0.302492558956146,0.0402465611696243,182.160995483398,8.18685150146484,,0.0464406721293926,110.341178894043,9.83649921417236,67.9344 +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.%2Fs1,20.9841041564941,,4.0,,,,,,5.0,16.4340496063232,5343.99609375,,-1143986304.0,5.05649995803833,7.0,4.65000009536743,,,0.0,4.0,1.19096875190735,2.0,5.0,3.01188180173995e-07,,31.9728317260742,-2.2260000705719,-0.702683985233307,0.0,80.2123718261719,,0.162173941731453,2.3096,9574.1298828125,2.0,4.88119953863898,-0.262272655963898,,4.95507621765137,9.0,1.69799995422363,8.0,0.0,0.0,,4.0,2.0,1.6077508650519,,12.0,33.98,134.684097290039,,-0.373908698558807,,312.242992401123,13.0046300888062,2.0,,,31.0321674346924,88.9521 +InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,4.01619529724121,-127.946830749512,,40.2864990234375,237.349014282227,0.257154077291489,141.477325439453,-54.5485572814941,2.0,1.86286067962646,663.767517089844,0.402952522039413,152.0,4.03554821014404,6.0,2.11999988555908,331.843353271484,340.303039550781,3.30192732810974,0.0,0.600448369979858,1.0,0.0,0.608220219612122,0.221642002463341,15.9992876052856,-0.480399996042252,-0.300472497940063,7.30836629867554,16.3246440887451,-0.300106793642044,-0.0339058563113213,1.5249,494.040008544922,5.0,5.77777777777778,0.000696917471941561,5.74583053588867,0.23078416287899,11.0,1.14999997615814,7.0,0.0,0.285714285714286,0.175055906176567,4.0,1.0,2.75,10.1383676528931,1.0,44.76,22.2056732177734,0.778357982635498,-0.375307023525238,0.0528576150536537,184.105995178223,5.77777767181396,,0.380401194095612,94.4943389892578,8.36504364013672,51.4855 +InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,4.48044109344482,-66.6978530883789,0.0,34.4126739501953,302.901916503906,0.435015439987183,172.043609619141,-30.3058128356934,11.0,1.60938704013824,444.345703125,0.50887668132782,150.0,3.81358575820923,9.0,2.45000004768372,378.638275146484,392.264923095703,0.0,0.0,0.125168293714523,0.0,0.0,0.0,0.166682615876198,15.9979438781738,-1.1845999956131,-0.0677591934800148,0.0,10.3320922851562,-0.146790459752083,-0.0168351531028748,2.3426,674.010009765625,0.0,10.0,0.0368786603212357,14.8468027114868,1.40327715873718,2.0,3.67700004577637,10.0,6.0,0.5,0.430137395858765,0.0,0.0,10.0,16.3718414306641,1.0,20.23,7.33209180831909,0.833317399024963,-0.406791627407074,0.0290560722351074,136.108996391296,10.0,0.0,0.0640940740704536,75.7363433837891,7.3969612121582,48.2378 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,5.13541078567505,-259.423980712891,0.0,93.0246963500977,158.719711303711,0.216043516993523,175.231048583984,-134.364532470703,5.0,1.91775572299957,771.171447753906,0.317009389400482,210.0,4.7785701751709,8.0,2.33999991416931,338.326904296875,438.994049072266,3.96540641784668,2.0,0.545748293399811,0.0,0.0,1.26491105556488,0.346776157617569,15.9979267120361,1.53540003299713,-0.363224506378174,9.16719913482666,17.9925518035889,-0.500882208347321,0.191436752676964,2.04,660.039978027344,4.0,7.35,-0.029384208843112,6.51366281509399,2.35745310783386,12.0,1.79200005531311,9.0,0.0,0.375,0.167168006300926,2.0,2.0,4.0768,11.7105026245117,4.0,52.6,26.6492881774902,0.653223872184753,-0.313052445650101,0.0585124157369137,208.127994537354,7.34999990463257,,0.385263562202454,179.607192993164,9.35660743713379,58.355 +InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.51633238792419,-52.1142921447754,,34.0327606201172,75.3545379638672,0.446474432945251,56.7353858947754,-15.7008647918701,0.0,1.07660508155823,324.683258056641,0.133333057165146,54.0,4.14896297454834,3.0,2.11999988555908,188.316024780273,262.251800537109,1.0,0.0,0.0626605227589607,0.0,0.0,0.0,0.374941647052765,19.0001335144043,1.75960004329681,-0.022828945890069,4.29827976226807,8.58178520202637,-0.172977700829506,-0.00256338645704091,2.1341,169.009994506836,5.0,2.52,-0.00605414807796478,3.48581123352051,3.09619212150574,6.0,1.32400000095367,4.0,0.0,0.0,0.235490456223488,2.0,0.0,1.48760330578512,5.38498401641846,0.0,0.0,2.58178520202637,0.625058352947235,-0.239136949181557,0.0194079130887985,103.074996948242,2.51999998092651,,0.333271473646164,112.961494445801,4.68736553192139,31.137 +InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,3.1606023311615,-127.263816833496,,66.7281951904297,-48.1838493347168,0.463573008775711,50.2484283447266,-43.5265731811523,0.0,1.68268656730652,547.055541992188,0.276817113161087,67.0,5.77393245697021,4.0,1.78999996185303,146.917297363281,318.603759765625,1.65096366405487,0.0,0.0720637887716293,0.0,0.0,0.0,0.570440411567688,34.9701538085938,0.944100022315979,-0.0133148869499564,5.85380077362061,13.0696601867676,-0.372096329927444,-0.0218607503920794,2.5756,124.029998779297,6.0,2.72222222222222,-0.00464119203388691,3.47146391868591,0.891324818134308,7.0,1.47800004482269,5.0,0.0,0.0,0.223635956645012,3.0,0.0,1.70414201183432,5.49704456329346,1.0,26.02,10.5119323730469,0.429559588432312,-0.302415043115616,0.00154575274791569,156.978996276855,2.72222232818604,,0.366939634084702,195.101150512695,6.07718801498413,40.8744 +InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,3.84785985946655,-182.851043701172,,90.7022552490234,-83.0974349975586,0.377435147762299,58.594310760498,-70.6516571044922,3.0,1.86897015571594,647.56201171875,0.173875033855438,123.0,3.84556651115417,5.0,1.78999996185303,151.645858764648,342.787994384766,2.94168281555176,1.0,0.214866414666176,0.0,0.0,0.0,0.607530772686005,34.9688529968262,0.443800002336502,-0.0242531280964613,7.06555128097534,16.5569458007812,-0.473230272531509,-0.050526425242424,2.974,205.050003051758,6.0,4.48148148148148,-0.0147460093721747,5.78904867172241,0.196958437561989,11.0,2.28099989891052,6.0,0.0,0.153846153846154,0.289088368415833,3.0,0.0,2.72108843537415,8.05394172668457,1.0,62.89,24.1406307220459,0.392469257116318,-0.298838943243027,0.0242190882563591,193.544995307922,4.48148155212402,,0.256996393203735,234.743286132812,7.53790283203125,50.2785 +InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,3.20421934127808,-205.52653503418,0.0,93.1558227539062,-71.5015258789062,0.342803776264191,64.7435760498047,-81.6691665649414,2.0,1.42153489589691,508.920440673828,0.149154305458069,123.0,3.59359383583069,5.0,1.35000002384186,162.932022094727,374.098175048828,1.65096366405487,0.0,0.13884799182415,0.0,0.0,0.0,0.589969456195831,16.0169982910156,-0.843100011348724,0.0146657396107912,5.85380077362061,15.7124195098877,-0.517222762107849,-0.0127670802175999,2.1316,168.070007324219,6.0,4.48148148148148,-0.0305482391268015,4.63372945785522,0.710817635059357,13.0,2.39800000190735,6.0,0.0,0.153846153846154,0.237070143222809,3.0,0.0,2.72108843537415,7.13510608673096,1.0,117.66,18.6222114562988,0.410030543804169,-0.320906460285187,0.000561494089197367,178.082996368408,4.48148155212402,,0.350011646747589,234.433547973633,6.33682155609131,48.4984 +InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.23672783374786,-141.45735168457,0.0,43.0010299682617,-46.2978210449219,0.433564394712448,30.4531898498535,-38.3383903503418,6.0,0.179284289479256,63.1689567565918,0.431268811225891,24.0,2.58600783348083,2.0,1.24000000953674,112.36328125,197.805084228516,0.0,0.0,0.392981857061386,0.0,0.0,0.0,0.585412621498108,19.0012512207031,0.649399995803833,-0.152863025665283,0.0,7.07744741439819,-0.521935880184174,-0.149634882807732,0.541,34.0400009155273,0.0,1.63265306122449,0.106006979942322,1.73748636245728,0.42172035574913,0.0,0.925999999046326,3.0,0.0,0.2,0.221739828586578,0.0,0.0,5.33333333333333,2.76235890388489,1.0,20.23,0.0,0.41458734869957,-0.386568427085876,0.15738470852375,97.0149965286255,1.63265311717987,0.0,0.213628843426704,158.661102294922,2.7882137298584,13.1408 +InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,2.63764429092407,-107.690742492676,0.0,34.7658348083496,154.492156982422,0.358029544353485,89.1495819091797,-37.9088859558105,9.0,0.633461177349091,286.128723144531,0.414493232965469,74.0,4.07130527496338,5.0,1.78999996185303,253.254196166992,260.776214599609,0.333333343267441,1.0,0.364665746688843,1.0,0.0,0.81649661064148,0.280561029911041,15.9987020492554,0.0619000010192394,-0.197417542338371,2.37841415405273,9.32836818695068,-0.305925518274307,-0.0012507796054706,0.0963999999999998,252.029998779297,1.0,4.83950617283951,0.0691153258085251,6.73101568222046,0.00383161008358002,5.0,0.284000009298325,6.0,0.0,0.5,0.363855123519897,0.0,2.0,5.87755102040816,8.2238655090332,3.0,46.53,5.66418409347534,0.719438970088959,-0.415068060159683,0.0728259459137917,120.062996864319,4.83950614929199,1.0,0.108700573444366,98.7620239257812,5.3326244354248,32.8368 +InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,4.61535501480103,-41.1119422912598,0.0,24.2202339172363,341.798492431641,0.432430922985077,177.876235961914,-18.4819316864014,10.0,1.80767750740051,439.604064941406,0.423717588186264,122.0,4.75276327133179,8.0,2.33999991416931,395.674957275391,425.959991455078,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.119844913482666,14.0091009140015,-2.70300006866455,-0.0120891109108925,0.0,9.16618537902832,-0.0914510414004326,-0.00252518872730434,1.9789,810.010009765625,0.0,9.0,-0.000196016044355929,13.1497745513916,7.30620908737183,0.0,3.62899994850159,9.0,7.0,0.777777777777778,0.424809843301773,0.0,0.0,9.14285714285714,14.6149778366089,1.0,27.64,6.16618537902832,0.880155086517334,-0.363886028528214,0.040633000433445,122.105997085571,9.0,0.0,0.059620525687933,53.8764495849609,7.23420429229736,47.8821 +InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,2.96928858757019,-345.043090820312,0.0,110.103492736816,-114.34162902832,0.228176265954971,62.5875587463379,-143.386489868164,2.0,1.36161041259766,394.074005126953,0.157330974936485,117.0,3.75809764862061,5.0,1.57000005245209,150.609756469727,150.609756469727,9.1254653930664,0.0,0.530645072460175,1.0,0.0,0.0,0.637574970722198,19.0029010772705,0.564400017261505,-0.0486977845430374,2.62074136734009,16.2410182952881,-0.83030641078949,-0.115525901317596,2.1946,40.060001373291,5.0,4.02216066481994,-0.193730890750885,3.58163714408875,0.318547368049622,8.0,1.00999999046326,6.0,0.0,0.0769230769230769,0.216481000185013,6.0,1.0,1.77514792899408,5.75849390029907,1.0,17.07,28.9590225219727,0.362425029277802,-0.297212839126587,0.00795209500938654,195.065993309021,4.02216053009033,0.0,0.370073258876801,264.951385498047,5.87542104721069,31.6195 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,2.85105729103088,-42.1271553039551,0.0,31.7909164428711,234.709503173828,0.577871263027191,124.613960266113,-16.6604709625244,7.0,0.925528645515442,233.709915161133,0.532184302806854,54.0,3.40818333625793,5.0,2.00999999046326,315.095031738281,341.826385498047,0.0,0.0,0.132066652178764,1.0,0.0,0.0,0.203260391950607,16.0059242248535,-0.970300018787384,-0.0442661456763744,0.0,6.33209180831909,-0.106521427631378,-0.0192883871495724,1.7656,282.010009765625,0.0,6.0,-0.00233784900046885,5.59165668487549,0.941482067108154,1.0,2.29399991035461,6.0,4.0,0.666666666666667,0.366579473018646,0.0,1.0,6.0,6.80162477493286,1.0,17.07,3.33209204673767,0.796739637851715,-0.38946196436882,0.0661201551556587,88.0649976730347,6.0,0.0,0.111773870885372,80.3855361938477,4.81402587890625,30.206 +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%29,5.16204738616943,-207.244674682617,0.0,74.7030487060547,208.878265380859,0.240300014615059,180.151260375977,-104.62353515625,5.0,2.44751119613647,902.191467285156,0.47755691409111,208.0,4.74211311340332,7.0,2.33999991416931,356.854614257812,423.397918701172,3.14734530448914,1.0,0.422109037637711,0.0,1.0,0.63245552778244,0.293120592832565,15.9983062744141,1.31060004234314,-0.309886932373047,6.85405731201172,18.9928302764893,-0.410522907972336,0.124199606478214,2.3227,784.039978027344,5.0,4.704,0.0409429334104061,7.03343343734741,1.71767234802246,11.0,2.06800007820129,8.0,0.0,0.117647058823529,0.198393285274506,3.0,0.0,2.83111111111111,11.7643938064575,2.0,51.05,21.6570148468018,0.706879436969757,-0.357960015535355,0.105151511728764,206.135994911194,4.7039999961853,,0.296990782022476,147.976348876953,9.65008163452148,61.4688 +InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.98426699638367,-43.3169784545898,0.0,28.1599578857422,163.741668701172,0.520833790302277,82.671875,-14.4208345413208,6.0,0.682377934455872,184.655426025391,0.399999469518661,29.0,3.80328798294067,3.0,1.67999994754791,248.327911376953,254.286407470703,0.0,1.0,0.0238622296601534,0.0,0.0,0.0,0.254078239202499,16.0009727478027,-0.125900000333786,0.00603731954470277,1.0,5.719651222229,-0.130114555358887,-0.0113967172801495,1.2465,166.020004272461,1.0,3.2,-0.00616778479889035,3.06137943267822,0.0158508103340864,3.0,0.680999994277954,4.0,1.0,0.2,0.207173928618431,0.0,0.0,3.0,5.02223443984985,0.0,32.59,1.33209192752838,0.745921730995178,-0.331851780414581,0.0623694397509098,78.0499982833862,3.20000004768372,0.0,0.32806533575058,84.5862426757812,4.10153388977051,25.1865 +InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,3.04611206054688,-81.7478790283203,,38.9730567932129,187.386322021484,0.428198307752609,111.713317871094,-31.7331714630127,2.0,1.29513692855835,425.904693603516,0.199999779462814,100.0,4.6850643157959,6.0,2.11999988555908,287.784881591797,350.021759033203,0.333333343267441,0.0,0.300861477851868,0.0,0.0,0.0,0.258636891841888,15.9982595443726,0.406199991703033,-0.169206961989403,5.65685415267944,11.3283681869507,-0.210590839385986,0.0110401967540383,1.7038,310.019989013672,6.0,4.0,-0.00510398484766483,6.94433689117432,0.164998441934586,8.0,1.2960000038147,7.0,0.0,0.2,0.341680318117142,2.0,0.0,2.28571428571429,8.80247688293457,0.0,18.46,6.66418409347534,0.741363108158112,-0.377485126256943,0.0182281564921141,128.085996627808,4.0,,0.192864745855331,100.398559570312,6.1258978843689,39.546 +InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.813052535057068,-20.1048393249512,0.0,12.855263710022,70.6011276245117,0.971684873104095,26.9391574859619,-4.01062202453613,3.0,0.0,39.1578178405762,0.28571417927742,6.0,2.80404543876648,1.0,1.57000005245209,135.043258666992,144.635101318359,0.0,0.0,0.133489936590195,1.0,0.0,0.0,0.32304185628891,16.0059242248535,-0.182500004768372,-0.0432371459901333,0.0,2.33209204673767,-0.10078351944685,-0.0235078223049641,0.2052,30.0100002288818,0.0,2.0,0.0,1.21992969512939,0.033306248486042,1.0,0.333999991416931,2.0,0.0,0.0,0.218780159950256,0.0,1.0,0.0,1.95176196098328,1.0,17.07,0.0,0.67695814371109,-0.390170723199844,0.114818245172501,40.0209989547729,2.0,0.0,0.260141551494598,64.4421310424805,1.98559856414795,11.738 +InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,3.70517730712891,-55.0554733276367,0.0,32.6674766540527,170.499496459961,0.481080412864685,93.1433486938477,-19.5280780792236,0.0,2.09040665626526,594.426696777344,0.241924837231636,83.0,6.2520866394043,4.0,2.33999991416931,262.598846435547,341.503509521484,2.38110160827637,0.0,0.0510554276406765,0.0,1.0,0.0,0.2596555352211,14.0030784606934,0.485599994659424,-0.0239434111863375,7.38313722610474,11.3323707580566,-0.155217781662941,-0.00264249811880291,2.4763,394.010009765625,5.0,2.56,0.000813149963505566,4.24179935455322,0.235807359218597,7.0,1.09200000762939,5.0,0.0,0.0,0.215235590934753,2.0,0.0,1.12,6.83814668655396,1.0,15.79,6.16618537902832,0.7403444647789,-0.287613570690155,0.0582027547061443,122.105997085571,2.55999994277954,,0.321483105421066,92.0993576049805,6.09385824203491,43.0357 +InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,1.60517168045044,-24.9442749023438,0.0,11.4403057098389,255.720596313477,0.538345456123352,94.7855529785156,-8.12991523742676,5.0,0.321975260972977,121.218475341797,0.370130777359009,24.0,4.16186857223511,3.0,1.57000005245209,290.821838378906,290.821838378906,0.0,0.0,0.215468630194664,0.0,0.0,0.0,0.107697933912277,15.9949159622192,-0.778500020503998,-0.112928450107574,0.0,4.8303689956665,-0.076534241437912,-0.0419638343155384,-1.1253,149.020004272461,0.0,4.0,0.0695609524846077,3.17078471183777,0.606062233448029,0.0,-0.755999982357025,4.0,0.0,0.5,0.280714482069016,0.0,0.0,4.0,4.48091888427734,2.0,36.87,1.16618525981903,0.8923020362854,-0.382597327232361,0.109769366681576,66.0389986038208,4.0,1.0,0.18261131644249,35.1012420654297,3.3998122215271,21.7651 +InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,3.02871751785278,-51.8244132995605,,30.4957675933838,152.129333496094,0.493833303451538,81.3796615600586,-17.3341178894043,3.0,1.27259135246277,452.774993896484,0.177486971020699,69.0,5.90784358978271,4.0,2.23000001907349,243.303588867188,327.585968017578,0.0,0.0,0.0815154314041138,0.0,0.0,0.0,0.272586822509766,14.0030784606934,1.17439997196198,-0.055240448564291,3.04182171821594,9.49855613708496,-0.154941245913506,0.010354689322412,1.7526,328.010009765625,6.0,3.2396694214876,0.00376169686205685,4.67125177383423,1.37921535968781,7.0,1.56099998950958,5.0,0.0,0.111111111111111,0.251885294914246,1.0,0.0,2.0,6.98055696487427,1.0,3.24,5.16618537902832,0.727413177490234,-0.280728697776794,0.0240943152457476,110.094997406006,3.23966932296753,,0.306725293397903,91.1742553710938,5.83396482467651,40.769 +InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,2.31893181800842,,0.0,,,,,,0.0,0.874724686145782,268.96923828125,,42.0,5.36668729782104,3.0,2.00999999046326,,,0.5,0.0,0.159664884209633,0.0,1.0,0.0,,16.0005397796631,0.724900007247925,-0.0666401013731956,2.82842707633972,7.66418409347534,,-0.0237717218697071,1.8964,183.009994506836,0.0,1.85185185185185,0.00953202974051237,,0.525480031967163,5.0,2.01200008392334,4.0,0.0,0.0,,2.0,0.0,1.18518518518519,,0.0,13.14,1.0,,-0.406360983848572,,88.0649976730347,1.85185182094574,0.0,,,4.56294870376587,28.182 +InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,4.44514083862305,-61.3575630187988,0.0,46.7835693359375,134.536407470703,0.122065909206867,97.9699478149414,-23.3443965911865,0.0,2.74096465110779,835.916625976562,0.181818142533302,114.0,7.32115602493286,4.0,2.77999997138977,257.500640869141,380.464874267578,4.24264049530029,0.0,0.00296517228707671,0.0,0.0,0.0,0.323194682598114,12.1501417160034,1.6813999414444,0.000119040858407971,14.9869928359985,14.0,-0.161269977688789,-0.00150048302020878,2.9384,444.0,6.0,2.75,-0.000113204187073279,3.85274529457092,2.82710599899292,10.0,3.45799994468689,5.0,0.0,0.0,0.125107675790787,2.0,0.0,1.07015457788347,7.70327854156494,0.0,0.0,12.0,0.676805317401886,-0.175934448838234,0.0184763800352812,144.131996154785,2.75,0.0,0.481380045413971,122.964225769043,6.87831497192383,51.356 +InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,2.26180171966553,-20.6050128936768,0.0,10.8530921936035,203.844299316406,0.617441117763519,68.1478118896484,-5.79147148132324,6.0,0.61237245798111,248.885238647461,0.553744196891785,24.0,5.0735445022583,2.0,1.89999997615814,242.457641601562,258.716613769531,0.0,0.0,0.0295112244784832,0.0,0.0,0.0,0.137379333376884,14.0090990066528,0.817900002002716,-0.0123355714604259,0.0,5.16618537902832,-0.0733089298009872,-0.0018344153650105,0.2744,294.010009765625,0.0,1.63265306122449,-0.000585625995881855,1.91292190551758,0.668960392475128,0.0,0.907000005245209,3.0,3.0,0.2,0.0801039859652519,0.0,0.0,5.33333333333333,4.34618043899536,1.0,27.64,0.0,0.862620651721954,-0.363005340099335,0.275079846382141,74.0619983673096,1.63265311717987,0.0,0.284781485795975,38.6133499145508,4.78445720672607,29.3441 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,2.96164059638977,-61.7664642333984,,30.658239364624,132.401641845703,0.554238498210907,73.3602905273438,-19.9208602905273,0.0,1.35229527950287,439.542633056641,0.210524216294289,67.0,4.98715209960938,4.0,2.23000001907349,227.460342407227,275.978942871094,1.65096366405487,0.0,0.0558958910405636,0.0,0.0,0.0,0.294738233089447,15.9949169158936,1.73310005664825,-0.0208174660801888,5.85380077362061,9.33209228515625,-0.191512614488602,-0.00371043826453388,2.009,289.010009765625,4.0,2.72222222222222,-0.00659563671797514,4.58381652832031,3.00363564491272,7.0,1.51900005340576,5.0,0.0,0.0,0.247694090008736,3.0,0.0,1.70414201183432,6.9075813293457,0.0,20.23,4.33209180831909,0.705261766910553,-0.36015048623085,0.0239864010363817,112.086997032166,2.72222232818604,,0.312421500682831,95.058692932129,5.67926454544067,37.5808 +InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.44203591346741,-51.0199546813965,0.0,42.2827301025391,48.2586936950684,0.449470728635788,57.5291023254395,-16.1187400817871,5.0,0.98780071735382,218.053359985352,0.496183305978775,19.0,5.41362619400024,2.0,1.57000005245209,182.09440612793,315.930114746094,0.0,0.0,0.0941488593816757,0.0,0.0,0.0,0.42362442612648,34.9701538085938,1.50109994411469,-0.0215894691646099,1.0,7.90347480773926,-0.161491274833679,-0.0465281717479229,1.8525,80.0199966430664,0.0,2.25,0.0210432112216949,1.76406478881836,2.25330114364624,0.0,2.03699994087219,3.0,0.0,0.25,0.158916518092155,0.0,0.0,4.0,3.23549818992615,0.0,0.0,0.0,0.576375603675842,-0.213894069194794,0.203043282032013,106.938997268677,2.25,0.0,0.251734703779221,133.835708618164,4.55224370956421,26.035 +InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,2.26041460037231,-38.9798965454102,0.0,29.2893867492676,145.347290039062,0.60963761806488,76.5824127197266,-12.6832580566406,0.0,0.846987187862396,286.418701171875,0.142857134342194,45.0,5.726487159729,3.0,2.00999999046326,235.363372802734,293.511932373047,0.0,0.0,0.0800170823931694,0.0,1.0,0.0,0.276649564504623,14.003077507019,0.165000006556511,-0.0457325652241707,2.82842707633972,7.33237028121948,-0.119798272848129,-0.000653120339848101,1.39,154.009994506836,2.0,2.34375,0.0139208091422915,2.98010206222534,0.0272250007838011,6.0,0.351000010967255,4.0,0.0,0.0,0.207168161869049,1.0,2.0,1.5,4.8889594078064,1.0,12.89,1.16618525981903,0.723350405693054,-0.264014601707458,0.0229294337332249,86.072998046875,2.34375,0.0,0.367513030767441,90.0160903930664,4.25661468505859,28.974 +InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,1.58956229686737,-121.902336120605,0.0,49.4916114807129,102.068824768066,0.420636683702469,87.2328567504883,-45.0749397277832,6.0,0.283113896846771,136.854614257812,0.336262583732605,38.0,3.68745589256287,4.0,1.67999994754791,235.915771484375,195.295837402344,0.0,0.0,0.222211331129074,0.0,0.0,0.0,0.361980646848679,15.9982576370239,-0.307000011205673,-0.129923298954964,0.0,5.66418409347534,-0.329677194356918,-0.0055545661598444,-1.0256,91.0199966430664,0.0,5.0,0.0879452005028725,5.24867534637451,0.094249002635479,2.0,-0.879999995231628,5.0,0.0,0.0,0.382411867380142,0.0,0.0,5.33333333333333,6.22459268569946,2.0,40.46,2.66418385505676,0.638019323348999,-0.406801015138626,0.0630316510796547,80.0419979095459,5.0,0.0,0.0937525108456612,133.846954345703,3.30864071846008,21.9476 +InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,2.26478433609009,-33.7005462646484,0.0,25.9482250213623,162.252822875977,0.714009404182434,78.347541809082,-10.8835420608521,6.0,0.602062046527863,184.660980224609,0.424202650785446,31.0,3.93742108345032,3.0,1.89999997615814,242.600692749023,277.980407714844,0.0,1.0,0.121041670441628,0.0,0.0,0.0,0.248794615268707,16.0059242248535,-0.455799996852875,-0.0234890133142471,1.41421353816986,5.33209180831909,-0.104352675378323,-0.0351916886866093,1.3755,195.009994506836,1.0,3.2,-0.00172868056688458,3.74823927879333,0.207753643393517,1.0,1.00699996948242,4.0,2.0,0.4,0.300631314516068,0.0,0.0,5.33333333333333,5.10537528991699,1.0,17.07,2.33209204673767,0.751205384731293,-0.385160118341446,0.113934017717838,76.0539979934692,3.20000004768372,0.0,0.151890903711319,80.3478622436523,4.32246208190918,25.589 +InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,3.46377849578857,-94.5068664550781,,44.8101654052734,129.388748168945,0.380082637071609,92.8097076416016,-35.0593566894531,3.0,1.5455687046051,559.388549804688,0.157674193382263,113.0,3.86844992637634,6.0,2.23000001907349,250.180145263672,310.089813232422,0.333333343267441,0.0,0.218906715512276,1.0,0.0,0.0,0.325608253479004,15.9949178695679,0.786400020122528,-0.111241914331913,6.59753942489624,11.8306474685669,-0.254755020141602,0.00141615828033537,1.5651,374.019989013672,5.0,4.13265306122449,0.00654703052714467,6.41526365280151,0.618424952030182,9.0,0.96399998664856,7.0,0.0,0.181818181818182,0.308706730604172,2.0,1.0,2.5,8.61175918579102,2.0,20.31,8.8303689956665,0.674391746520996,-0.29746076464653,0.0179825164377689,138.104996681213,4.13265323638916,,0.237075179815292,120.791389465332,6.74221324920654,46.1565 +InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,1.96944260597229,-328.211853027344,0.0,69.5557327270508,-181.755020141602,0.272291779518127,16.2995586395264,-96.1696014404297,10.0,0.620096862316132,131.132263183594,0.376121491193771,57.0,2.86783647537231,3.0,1.01999998092651,55.6278533935547,233.646362304688,0.0,0.0,0.700770199298859,0.0,0.0,0.0,0.810150802135468,19.0038108825684,1.68550002574921,-0.209085613489151,0.0,12.8228025436401,-1.12013602256775,-0.163278713822365,1.4719,31.0699996948242,0.0,2.56,-0.229183882474899,1.92638862133026,2.84091019630432,0.0,2.38800001144409,4.0,0.0,0.222222222222222,0.141876697540283,0.0,0.0,3.11111111111111,3.68685221672058,1.0,20.23,22.5183963775635,0.189849197864532,-0.376508861780167,0.155245080590248,166.019993782043,2.55999994277954,0.0,0.322252660989761,237.382873535156,4.29235076904297,18.1168 +InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,6.94027423858643,-222.018737792969,,132.333953857422,-215.246017456055,0.162995100021362,42.3670387268066,-92.797721862793,2.0,3.43921208381653,1287.28576660156,0.222222208976746,98.0,7.8813123703003,4.0,1.89999997615814,101.363227844238,417.972473144531,3.96540641784668,0.0,0.128229409456253,0.0,0.0,0.0,0.757488250732422,78.92138671875,4.25740003585815,-0.0819448977708817,6.87156677246094,34.6107025146484,-0.531180262565613,0.0216234512627125,5.2634,192.039993286133,4.0,4.296875,0.0366938784718513,3.22774624824524,18.1254539489746,6.0,4.25400018692017,5.0,0.0,0.166666666666667,0.103801161050797,2.0,0.0,2.49307479224377,6.84228849411011,0.0,0.0,81.8321075439453,0.242511719465256,-0.15388286113739,0.0637542605400085,415.703994750977,4.296875,,0.464510858058929,316.609252929688,12.3199453353882,67.632 +InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,3.776038646698,-168.503311157227,,81.0715255737305,45.1734771728516,0.33776119351387,100.310440063477,-71.7638092041016,6.0,1.50526690483093,567.588928222656,0.345160484313965,129.0,4.23564338684082,6.0,2.33999991416931,235.531555175781,350.790863037109,1.65096366405487,2.0,0.256491959095001,0.0,0.0,0.0,0.446965754032135,15.9959192276001,0.724900007247925,-0.0358455255627632,7.42840480804443,12.6641836166382,-0.395650178194046,-0.0673552751541138,1.8484,352.019989013672,7.0,4.88888888888889,-0.0819917395710945,6.83976602554321,0.525480031967163,8.0,1.28999996185303,7.0,0.0,0.25,0.316258758306503,1.0,0.0,3.515625,9.05915260314941,2.0,34.14,13.1028366088867,0.553034245967865,-0.299171984195709,0.0716887339949608,152.107995986938,4.88888883590698,,0.173299565911293,190.35807800293,6.91035461425781,46.0705 +InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,2.68297219276428,-95.6373596191406,,48.8780479431152,16.1957607269287,0.479131400585175,54.0746574401855,-30.6864356994629,0.0,1.24942862987518,420.462036132812,0.267450541257858,54.0,5.89617967605591,3.0,1.89999997615814,168.529098510742,300.069030761719,1.0,0.0,0.0446741841733456,0.0,0.0,0.0,0.474762141704559,34.9693794250488,0.575399994850159,-0.00941025465726852,4.29827976226807,10.1179227828979,-0.298063427209854,-0.0216286946088076,1.9222,140.020004272461,6.0,2.52,0.00899337232112885,3.16302514076233,0.33108514547348,7.0,0.901000022888184,4.0,0.0,0.0,0.206826969981194,2.0,0.0,1.48760330578512,5.19292688369751,1.0,26.02,4.11792278289795,0.525237858295441,-0.300831109285355,0.00161235162522644,121.525997161865,2.51999998092651,,0.389285027980804,152.333343505859,5.0206446647644,35.8644 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,4.06874370574951,-266.192016601562,0.0,138.888580322266,-164.061508178711,0.413545697927475,64.8376998901367,-120.148559570312,0.0,2.82485914230347,816.74267578125,0.2633455991745,89.0,5.69443273544312,4.0,1.57000005245209,143.649490356445,385.970092773438,6.08364343643188,0.0,0.185866162180901,0.0,0.0,0.0,0.681741118431091,34.9720077514648,2.3150999546051,-0.0116745391860604,3.04182171821594,19.1390419006348,-0.58975487947464,-0.0748303830623627,4.0058,59.0499992370605,6.0,3.1640625,-0.04653699696064,3.1265025138855,5.35968780517578,7.0,3.04299998283386,5.0,0.0,0.0,0.166828393936157,5.0,0.0,1.6,5.62552070617676,0.0,20.23,38.4285202026367,0.318258881568909,-0.357775121927261,8.81459460977396e-10,229.876994132996,3.1640625,0.0,0.444228798151016,307.710998535156,8.06013774871826,48.1468 +InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,3.39736652374268,-12.5274991989136,2.0,6.02414655685425,245.332473754883,0.5,76.5014724731445,-3.59880900382996,0.0,2.19736671447754,427.7392578125,0.901217222213745,54.0,7.00050020217896,2.0,1.89999997615814,266.302612304688,266.302612304688,0.0,0.0,0.193961963057518,0.0,2.0,0.0,0.0729972869157791,14.0040798187256,0.096000000834465,-0.121226221323013,0.0,9.99711132049561,-0.0436083823442459,-0.096980981528759,-0.0782,385.019989013672,0.0,1.75,0.121226221323013,1.64897525310516,0.0092160003259778,0.0,-0.504000008106232,3.0,0.0,0.0,0.0259923972189426,0.0,0.0,0.8,4.48103427886963,2.0,8.88,0.0,0.927002727985382,-0.299698650836945,0.264031410217285,100.079998016357,1.75,0.0,0.367978751659393,20.9701309204102,5.1370677947998,30.3658 +InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,4.45570087432861,-339.959106445312,0.0,188.040222167969,-264.918640136719,0.142810046672821,56.922233581543,-168.258285522461,3.0,2.42109251022339,870.779846191406,0.26058042049408,141.0,4.10965633392334,5.0,1.12999999523163,115.009094238281,494.936828613281,6.08364343643188,0.0,0.230233624577522,0.0,0.0,0.0,0.767628729343414,34.9710578918457,2.13969993591309,0.044019591063261,3.04182171821594,23.4014472961426,-0.686873733997345,-0.0371074005961418,4.5096,46.0900001525879,6.0,4.88842975206612,-0.178449273109436,4.3618369102478,4.57831621170044,12.0,2.85800004005432,6.0,0.0,0.133333333333333,0.211885124444962,5.0,0.0,2.57142857142857,7.08266496658325,0.0,91.64,80.798454284668,0.232371255755424,-0.191027462482452,0.0210074614733458,270.434993743896,4.88842964172363,0.0,0.363145709037781,379.927734375,9.00645065307617,59.116 +InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,6.10874891281128,-168.66276550293,,93.2208480834961,153.985931396484,0.276937991380692,172.614852905273,-86.9612655639648,4.0,3.07750964164734,1149.38122558594,0.336993455886841,263.0,6.70983123779297,9.0,2.77999997138977,334.789245605469,477.943511962891,0.25,0.0,0.097083754837513,0.0,0.0,0.0,0.350670903921127,31.9720726013184,1.91760003566742,-0.00285434722900391,8.5883092880249,22.8959693908691,-0.327124118804932,-0.0494074895977974,4.0012,721.02001953125,10.0,6.66666666666667,0.00151879992336035,9.14742946624756,3.67718982696533,6.0,0.935999989509583,10.0,0.0,0.235294117647059,0.312826752662659,2.0,0.0,4.42361111111111,12.189492225647,1.0,36.28,23.0075092315674,0.64932906627655,-0.258403599262238,0.0690334960818291,216.219996452332,6.66666650772095,,0.180530816316605,180.803314208984,9.46307468414307,68.5695 +InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,3.93842387199402,-198.877258300781,,90.9919738769531,-5.21416854858398,0.339994519948959,88.7811813354492,-84.3232879638672,4.0,1.89840137958527,689.514099121094,0.225163981318474,110.0,4.72344064712524,5.0,1.89999997615814,209.391235351562,374.838470458984,3.30192732810974,1.0,0.335371613502502,0.0,0.0,0.5,0.506148815155029,34.9701538085938,1.95640003681183,-0.202686637639999,6.6689920425415,16.8997497558594,-0.469053834676743,0.118386186659336,2.78,192.039993286133,5.0,4.296875,-0.113509379327297,6.59963512420654,3.82750105857849,9.0,1.82400000095367,6.0,0.0,0.166666666666667,0.323572367429733,3.0,1.0,2.49307479224377,8.62964630126953,2.0,26.3,25.0475521087646,0.493851155042648,-0.315124362707138,0.0339451059699059,198.991994857788,4.296875,,0.201291725039482,214.605407714844,7.81633424758911,47.8015 +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%2C1-3H3,6.6851634979248,-201.960205078125,,68.8572998046875,195.447174072266,0.260415077209473,162.960052490234,-97.2386169433594,8.0,3.13706588745117,1180.94067382812,0.296427309513092,199.0,4.81318712234497,6.0,2.55999994277954,338.460662841797,438.727386474609,3.30192732810974,1.0,0.433464467525482,0.0,0.0,0.25,0.297032535076141,34.9693794250488,1.04059994220734,-0.272866606712341,11.7720756530762,21.446569442749,-0.419462203979492,0.0924912318587303,2.9871,1138.0400390625,4.0,8.22684310018904,-0.09268007427454,4.7802677154541,1.08284831047058,9.0,2.22199988365173,7.0,0.0,0.388888888888889,0.0955580323934555,3.0,1.0,3.99583766909469,10.3751039505005,3.0,29.54,36.8369598388672,0.702967464923859,-0.367807745933533,0.202448293566704,249.611993789673,8.22684288024902,,0.336807668209076,143.013488769531,11.9580812454224,75.28 +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-1,5.85579395294189,,,,,,,,6.0,2.35660624504089,779.082092285156,,-64771104.0,5.03998279571533,4.0,1.89999997615814,,,0.0,0.0,0.510316610336304,0.0,0.0,1.5,,31.9720726013184,-2.22160005569458,-0.459405243396759,3.04182171821594,26.2224311828613,,0.290989756584167,1.8833,784.059997558594,0.0,2.93877551020408,-0.0873698890209198,,4.93550634384155,7.0,0.619000017642975,5.0,0.0,0.1,,1.0,0.0,2.28571428571429,,4.0,0.0,7.16618537902832,,-0.344288915395737,,122.105997085571,6.66666650772095,,,,10.1857128143311,46.008 +InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,5.6815013885498,-206.14680480957,,216.773727416992,-176.90461730957,0.653269469738007,114.89338684082,-118.721069335938,0.0,3.24910378456116,1512.39709472656,0.277215600013733,76.0,7.63337278366089,4.0,1.67999994754791,199.500427246094,498.704528808594,3.53277564048767,0.0,0.0684312433004379,0.0,0.0,0.0,0.653588235378265,126.906509399414,1.6878000497818,-0.0143573796376586,5.11154460906982,39.0298500061035,-0.357952505350113,-0.0240753702819347,3.206,79.0400009155273,6.0,2.93877551020408,0.00416395533829927,9.76608562469482,2.84866881370544,7.0,3.80399990081787,5.0,0.0,0.0,0.354626834392548,4.0,0.0,1.75,12.1141901016235,0.0,20.23,367.945831298828,0.346411764621735,-0.357801586389542,0.00374752283096313,468.776995658875,2.93877553939819,,0.190083354711533,376.405029296875,11.2083024978638,66.2578 +InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.10356736183167,-50.1545867919922,0.0,44.0098915100098,9.01097106933594,0.5,46.7241859436035,-15.1076135635376,4.0,0.642857134342194,144.702377319336,0.5,14.0,5.09803342819214,2.0,1.46000003814697,155.115966796875,301.220977783203,0.0,0.0,0.0995760634541512,0.0,0.0,0.0,0.485042601823807,34.9701538085938,1.51180005073547,-0.0248940158635378,0.0,6.90347480773926,-0.166504293680191,-0.0497880317270756,1.464,37.0200004577637,0.0,3.0,0.0248940158635378,1.37452507019043,2.28553915023804,0.0,1.74000000953674,3.0,0.0,0.333333333333333,0.164730563759804,0.0,0.0,4.0,2.48569512367249,0.0,0.0,0.0,0.514957427978516,-0.214484810829163,0.159026205539703,94.9279975891113,3.0,0.0,0.287999719381332,146.104995727539,3.68200039863586,21.44 +InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,3.54565072059631,-100.285995483398,,44.8732070922852,140.619338989258,0.40962690114975,98.0310897827148,-37.9107971191406,3.0,1.32718670368195,487.621490478516,0.190450370311737,125.0,3.83926558494568,7.0,2.23000001907349,259.323089599609,313.949401855469,0.333333343267441,0.0,0.28016585111618,1.0,0.0,0.16666667163372,0.314008802175522,15.9959192276001,0.767199993133545,-0.125993624329567,7.00378656387329,11.9962759017944,-0.265288025140762,-0.0198973249644041,1.8978,331.019989013672,5.0,4.79289940828402,0.0195649471133947,8.20688056945801,0.588595867156982,9.0,1.09300005435944,8.0,0.0,0.272727272727273,0.374552965164185,2.0,1.0,2.84444444444444,9.85530567169189,1.0,26.3,8.99627590179443,0.685991227626801,-0.346113264560699,0.015288807451725,140.096996307373,4.79289960861206,,0.151973903179169,118.703750610352,6.41035461425781,42.9985 +InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.04247331619263,-162.759841918945,0.0,99.0521545410156,78.9791259765625,0.311061859130859,137.461837768555,-79.1545181274414,2.0,2.70170378684998,1068.56359863281,0.432906955480576,183.0,6.8829493522644,7.0,2.55999994277954,282.653076171875,452.066955566406,0.5,0.0,0.0771452113986015,0.0,0.0,0.0,0.418800413608551,31.9720726013184,1.39199995994568,-0.00887974072247744,8.07939052581787,20.8959693908691,-0.334671586751938,-0.0229436829686165,3.719,443.019989013672,12.0,5.18559556786704,-0.00665261410176754,7.44266319274902,1.93766403198242,14.0,0.108000002801418,8.0,0.0,0.133333333333333,0.278924524784088,2.0,0.0,2.75,10.553484916687,1.0,36.28,18.6679382324219,0.581199586391449,-0.248629927635193,0.0848022475838661,192.197997093201,5.18559551239014,,0.209965035319328,203.673965454102,8.04886054992676,57.6935 +InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,2.52333450317383,-44.2783737182617,0.0,26.5186977386475,210.162643432617,0.661579966545105,101.803283691406,-15.861424446106,6.0,0.761667251586914,189.199462890625,0.466572761535645,38.0,3.86671495437622,4.0,1.89999997615814,284.191619873047,285.115234375,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.206657484173775,15.9979419708252,-1.26139998435974,-0.0336307436227798,0.0,5.33209180831909,-0.123606443405151,-0.00744553282856941,1.1689,259.010009765625,0.0,5.0,-0.000603174441494048,4.65992212295532,1.59113001823425,0.0,1.41999995708466,5.0,3.0,0.6,0.334321588277817,0.0,0.0,5.33333333333333,5.9811954498291,1.0,20.23,2.33209204673767,0.793342530727386,-0.4217149913311,0.0846747979521751,76.0539979934692,5.0,0.0,0.136229753494263,74.0289611816406,4.2756404876709,26.6108 +InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.29902458190918,-80.0821533203125,,38.2147789001465,56.351432800293,0.471541583538055,55.4620780944824,-24.5104846954346,0.0,0.870005071163177,313.070739746094,0.274415045976639,58.0,3.90730977058411,4.0,1.89999997615814,181.209091186523,238.131149291992,0.333333343267441,0.0,0.079175665974617,0.0,0.0,0.0,0.407942563295364,18.9984035491943,0.116499997675419,-0.0237016510218382,5.65685415267944,8.74797058105469,-0.261649310588837,-0.00582321966066957,1.4079,140.020004272461,6.0,2.52,-0.00221608229912817,3.21710968017578,0.0135722495615482,7.0,0.439999997615814,5.0,0.0,0.0,0.224183052778244,2.0,0.0,1.8,5.08839845657349,1.0,26.02,2.74797034263611,0.592057406902313,-0.302468448877335,0.00170181540306658,105.070997238159,2.51999998092651,,0.366054117679596,124.85765838623,4.26471567153931,30.8124 +InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,2.21007466316223,-121.491149902344,0.0,36.9855422973633,91.8768539428711,0.372160762548447,66.5484848022461,-39.0918464660645,8.0,0.502274751663208,224.373260498047,0.483920276165009,63.0,3.73926019668579,5.0,1.67999994754791,206.82194519043,211.299468994141,0.0,1.0,0.375927805900574,1.0,0.0,0.81649661064148,0.35723078250885,15.9987010955811,0.0725999996066093,-0.205221518874168,1.65096366405487,8.32836818695068,-0.377574890851974,-0.00877491198480129,-0.2921,169.029998779297,1.0,5.14285714285714,0.0888329669833183,4.19577789306641,0.00527076004073024,5.0,-0.175999999046326,6.0,0.0,0.571428571428571,0.294131457805634,0.0,2.0,5.0,5.78322315216064,3.0,46.53,4.66418409347534,0.64276921749115,-0.418270826339722,0.120317652821541,108.051997184753,5.14285707473755,1.0,0.154173746705055,114.945091247559,4.46238088607788,28.2418 +InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,2.73358631134033,-312.045501708984,0.0,95.562271118164,-82.437026977539,0.228948265314102,62.7607231140137,-124.162353515625,0.0,1.24375927448273,362.83056640625,0.220630690455437,102.0,3.83902478218079,4.0,1.46000003814697,157.730590820312,297.182861328125,9.1254653930664,0.0,0.414049416780472,0.0,0.0,0.0,0.603590607643127,19.0029010772705,-0.244299992918968,-0.00516444118693471,0.0,15.0751104354858,-0.784234464168549,-0.201399818062782,1.9643,64.0599975585938,6.0,3.39506172839506,-0.099931813776493,3.37812685966492,0.0596824884414673,7.0,0.903999984264374,5.0,0.0,0.0,0.208908960223198,6.0,0.0,1.5625,5.52091026306152,1.0,26.02,22.7725963592529,0.396409392356873,-0.297527492046356,0.00119494984392077,181.062994003296,3.3950617313385,0.0,0.38692644238472,240.167617797852,5.46717262268066,30.6444 +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-1,5.47358846664429,,0.0,,,,,,5.0,2.980877161026,1055.51342773438,,-359738400.0,-2.35684433391725e-06,7.0,2.11999988555908,,,2.67269611358643,3.0,0.486093074083328,1.0,1.0,0.0,,22.9897708892822,,-0.320739209651947,5.3810887336731,18.6610164642334,,0.322858929634094,1.7754,850.059997558594,1.0,6.25,-0.462005227804184,,,8.0,3.2720000743866,8.0,5.0,0.294117647058824,,0.0,3.0,2.87970615243343,,5.0,85.08,36.7520942687988,,-0.347110509872437,,220.142994880676,7.55555534362793,0.0,,,9.73301696777344,59.2827 +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%2C5H2,5.76428174972534,-390.176574707031,0.0,187.698135375977,-77.9810028076172,0.301302284002304,142.863357543945,-224.329971313477,0.0,2.93417930603027,1132.21166992188,0.268197238445282,230.0,5.46634721755981,7.0,2.45000004768372,248.481887817383,453.514862060547,5.28649950027466,0.0,0.161042869091034,0.0,0.0,0.0,0.567816078662872,34.9698524475098,2.48300004005432,-0.0528305321931839,16.2881202697754,22.5676593780518,-0.678633093833923,0.00984272826462984,3.9954,512.039978027344,10.0,5.76,-0.00551478983834386,6.86146402359009,6.1652889251709,7.0,2.26699995994568,8.0,0.0,0.111111111111111,0.231042951345444,6.0,0.0,3.48444444444444,10.697793006897,0.0,40.46,27.1353168487549,0.432183921337128,-0.386345535516739,0.121516168117523,259.046993255615,5.76000022888184,,0.237093225121498,326.462890625,10.3334226608276,69.0396 +InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,4.32544469833374,-32.9169387817383,0.0,20.5817737579346,292.993408203125,0.47148671746254,136.825820922852,-13.0596723556519,10.0,1.61833775043488,418.973693847656,0.46094810962677,105.0,4.58680629730225,7.0,2.33999991416931,344.869842529297,360.122436523438,0.0,1.0,0.119859524071217,0.0,0.0,0.0,0.13075464963913,15.9949169158936,-1.24360001087189,-0.0240960605442524,3.30192732810974,9.33209228515625,-0.0829672291874886,-0.0320906601846218,2.9359,639.010009765625,1.0,7.11111111111111,-0.00358918169513345,7.38608455657959,1.54654097557068,1.0,2.96700000762939,8.0,6.0,0.666666666666667,0.305092960596085,0.0,0.0,7.0,9.97952365875244,1.0,17.07,7.66418409347534,0.86924535036087,-0.299200713634491,0.0718241408467293,124.097996711731,7.11111116409302,0.0,0.188051909208298,51.8764152526855,7.15088891983032,44.057 +InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,4.04006433486938,-237.140853881836,0.0,79.9530487060547,123.398277282715,0.226982742547989,137.495346069336,-110.582008361816,12.0,1.34341764450073,462.749389648438,0.394148319959641,127.0,4.58389043807983,7.0,1.67999994754791,294.85595703125,386.810821533203,2.38110160827637,2.0,0.64945262670517,0.0,0.0,1.41421353816986,0.367687463760376,34.9688529968262,1.11039996147156,-0.289221823215485,2.0800838470459,14.9442892074585,-0.50854367017746,-0.0827962681651115,0.72,352.049987792969,0.0,6.50887573964497,-0.155701458454132,9.82528972625732,1.23298811912537,3.0,1.38699996471405,8.0,0.0,0.545454545454545,0.356647908687592,0.0,2.0,4.59183673469388,12.1470251083374,4.0,52.6,19.6655349731445,0.632312536239624,-0.314936846494675,0.0545944683253765,183.525995254517,6.50887584686279,2.0,0.136541649699211,171.457672119141,7.75845050811768,42.907 +InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,6.34889364242554,,0.0,,,,,,8.0,4.16231918334961,1027.05688476562,,-2064771072.0,1.43799734115601,2.0,1.35000002384186,,,0.0,0.0,0.426843076944351,0.0,0.0,0.0,,34.9739570617676,3.64400005340576,-0.146236464381218,0.0,26.3746089935303,,-0.164087653160095,2.1275,628.090026855469,0.0,1.75,0.096902571618557,,13.278736114502,0.0,3.96099996566772,3.0,0.0,0.142857142857143,,0.0,0.0,2.22222222222222,,3.0,20.23,0.0,,-0.411101400852203,,170.401995658875,6.25,0.0,,,14.1977872848511,36.5878 +InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,5.21266746520996,-308.438049316406,,170.278533935547,-70.0385437011719,0.308893978595734,131.785125732422,-169.518539428711,3.0,2.35537528991699,911.908203125,0.29310068488121,255.0,3.73596048355103,8.0,2.23000001907349,239.782318115234,540.575378417969,2.10257887840271,0.0,0.209698066115379,0.0,0.0,0.5,0.563717365264893,34.9688529968262,0.543600022792816,-0.0465331822633743,11.7915306091309,21.8890380859375,-0.561201333999634,-0.0668845921754837,4.5637,404.049987792969,12.0,6.25,-0.0452144332230091,8.20223426818848,0.295500963926315,16.0,4.66699981689453,9.0,0.0,0.166666666666667,0.297151237726212,4.0,0.0,3.72889417360285,11.2430992126465,0.0,55.05,24.8255977630615,0.436282634735107,-0.358113497495651,0.0956324636936188,241.588994026184,6.25,,0.174832537770271,309.820861816406,9.424654006958,66.79 +InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,2.61513566970825,-51.0245170593262,0.0,24.4195289611816,185.213531494141,0.559560000896454,85.9513854980469,-16.9514255523682,7.0,0.856517195701599,262.653900146484,0.387295693159103,45.0,4.82330513000488,4.0,2.00999999046326,258.717346191406,288.586395263672,0.0,0.0,0.0797122344374657,1.0,0.0,0.0,0.221249669790268,15.9949159622192,-0.327899992465973,-0.0302930995821953,2.38110160827637,6.33209180831909,-0.153585985302925,-0.00931228045374155,1.3334,282.010009765625,1.0,4.16666666666667,-0.000220820147660561,5.0687689781189,0.107518412172794,2.0,1.56900000572205,5.0,2.0,0.5,0.326328068971634,0.0,1.0,3.84,6.59620237350464,1.0,20.23,3.33209204673767,0.77875030040741,-0.388447284698486,0.092073954641819,88.0649976730347,4.16666650772095,0.0,0.139488637447357,73.5038299560547,4.7232346534729,31.1118 +InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,4.28194713592529,-275.323852539062,0.0,140.531585693359,-290.709136962891,0.260772943496704,22.9791145324707,-111.331207275391,0.0,2.99183368682861,876.019409179688,0.431958645582199,89.0,6.81572484970093,4.0,1.35000002384186,56.8277130126953,387.105438232422,6.08364343643188,0.0,0.240552440285683,0.0,1.0,0.0,0.859464168548584,34.9729766845703,3.05690002441406,-0.0794284120202065,0.0,21.0910568237305,-0.6808802485466,-0.0548325553536415,4.3486,11.0600004196167,3.0,3.1640625,-0.0143004897981882,3.03128457069397,9.34463787078857,6.0,3.21300005912781,5.0,0.0,0.0,0.185046628117561,5.0,2.0,1.6,5.22579288482666,1.0,12.89,50.1002349853516,0.140535831451416,-0.206652164459229,6.94004465007225e-10,251.326993942261,3.1640625,0.0,0.419937819242477,347.536865234375,8.61668109893799,49.287 +InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,6.11535501480103,-48.5783920288086,0.0,27.5140247344971,416.999359130859,0.357797801494598,245.332412719727,-25.3747787475586,13.0,2.55767750740051,614.430541992188,0.429898917675018,216.0,4.75708484649658,11.0,2.67000007629395,469.673217773438,502.820098876953,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.100840695202351,14.0091028213501,-3.56699991226196,-0.0120891109108925,0.0,12.1661853790283,-0.0930002257227898,-0.00252518872730434,3.1492,1365.01000976562,0.0,12.0,-0.000196016044355929,11.0100135803223,12.7234888076782,0.0,5.33599996566772,12.0,10.0,0.833333333333333,0.292275488376617,0.0,0.0,12.0,15.2275190353394,1.0,27.64,9.16618537902832,0.89915931224823,-0.363889992237091,0.046706311404705,158.138996124268,12.0,0.0,0.23025968670845,52.6738395690918,9.35552501678467,61.7331 +InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,3.62457323074341,-195.216690063477,0.0,80.7995071411133,-5.21002054214478,0.370684623718262,78.7186431884766,-77.9690017700195,2.0,1.94393134117126,626.899536132812,0.332896023988724,97.0,4.90277481079102,5.0,1.78999996185303,197.093612670898,334.068695068359,3.30192732810974,0.0,0.27363920211792,0.0,0.0,0.333333343267441,0.506522357463837,34.9698524475098,1.07910001277924,-0.101181469857693,5.65685415267944,15.8997507095337,-0.48877826333046,-0.0620768368244171,2.7076,179.039993286133,6.0,3.6,0.0183037575334311,4.39925479888916,1.16445684432983,8.0,2.12899994850159,6.0,0.0,0.0909090909090909,0.232139140367508,4.0,0.0,1.97530864197531,6.84333801269531,0.0,29.46,19.7637214660645,0.493477642536163,-0.382592678070068,0.0286044143140316,186.980995178223,3.59999990463257,,0.328543394804001,202.303634643555,7.27794933319092,44.6788 +InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,3.58493375778198,-121.459869384766,0.0,47.5304641723633,218.288269042969,0.339600324630737,142.750427246094,-52.982250213623,11.0,1.01341319084167,392.719024658203,0.367898017168045,124.0,4.37203073501587,7.0,2.00999999046326,327.250122070312,383.134368896484,1.0,2.0,0.452416032552719,0.0,0.0,0.63245552778244,0.249791070818901,15.9969205856323,1.28460001945496,-0.276787459850311,1.66881787776947,11.6604595184326,-0.278442293405533,0.0146207818761468,1.1422,466.029998779297,0.0,6.69421487603306,0.125734999775887,11.2836503982544,1.65019714832306,5.0,0.947000026702881,8.0,0.0,0.6,0.398917824029922,0.0,2.0,6.4,13.0413093566895,3.0,35.53,7.99627590179443,0.750208914279938,-0.378593266010284,0.0359266251325607,144.08499622345,6.69421482086182,2.0,0.0988496020436287,108.961853027344,7.05317211151123,42.266 +InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,5.51050281524658,-81.8016967773438,0.0,41.5491638183594,131.914978027344,0.416658699512482,89.2594833374023,-29.5856113433838,0.0,5.50599527359009,1020.95574951172,0.457111835479736,87.0,5.82449626922607,3.0,2.33999991416931,246.794876098633,324.851623535156,2.38110160827637,1.0,0.156807482242584,0.0,0.0,0.0,0.317633152008057,78.9185180664062,1.66620004177094,-0.028880937024951,2.94168281555176,18.9847679138184,-0.226174727082253,-0.0642595514655113,2.7751,652.02001953125,1.0,2.07939508506616,0.0177376549690962,2.15329694747925,2.77622246742249,1.0,2.53099989891052,4.0,6.0,0.0,0.0194813907146454,0.0,0.0,0.73469387755102,5.99289131164551,1.0,17.07,30.6069774627686,0.682366847991943,-0.296724885702133,0.306483745574951,216.01299571991,2.07939505577087,0.0,0.334207713603973,114.879905700684,9.44112300872803,52.334 +InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,4.22960424423218,-52.2063179016113,0.0,26.0667095184326,141.032104492188,0.606658339500427,69.7139587402344,-16.1570472717285,1.0,2.16826391220093,427.403930664062,0.416677415370941,60.0,6.44129037857056,4.0,1.89999997615814,225.258316040039,293.821136474609,0.0,0.0,0.201386258006096,0.0,1.0,0.0,0.272150009870529,78.9183349609375,-0.156499996781349,-0.0879903137683868,3.04182171821594,14.3168592453003,-0.168687984347343,-0.0628165900707245,1.9504,305.019989013672,0.0,3.11111111111111,0.0685847923159599,2.91467356681824,0.0244922507554293,0.0,2.0239999294281,5.0,1.0,0.125,0.18148335814476,0.0,0.0,1.8,5.06625604629517,1.0,9.23,14.3053512573242,0.727850019931793,-0.398459821939468,0.139739289879799,167.968997001648,3.11111116409302,1.0,0.284949570894241,84.2262115478516,6.48509359359741,37.385 +InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.15262603759766,-23.0615558624268,1.0,11.2588939666748,166.034774780273,0.515679061412811,53.5163841247559,-5.86939382553101,4.0,0.0,103.269302368164,0.330350756645203,9.0,4.58894443511963,1.0,1.46000003814697,210.272323608398,210.272323608398,0.0,0.0,0.0596734099090099,0.0,0.0,0.0,0.173814669251442,14.113076210022,-0.377700001001358,-0.0337235257029533,0.0,3.69235849380493,-0.0906116366386414,0.0038868214469403,-0.5783,109.019996643066,0.0,1.33333333333333,0.0,1.64937686920166,0.142657294869423,2.0,-1.38499999046326,2.0,0.0,0.0,0.122763194143772,0.0,0.0,0.0,3.31854820251465,2.0,29.26,0.0,0.826185345649719,-0.370959162712097,0.0832642987370491,52.0359992980957,1.33333337306976,0.0,0.419718116521835,44.2375526428223,3.02456378936768,17.8744 +InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,3.42296552658081,-135.052658081055,,61.6476173400879,91.712532043457,0.425906836986542,98.3300704956055,-54.0172996520996,5.0,1.61695730686188,574.026794433594,0.298497468233109,99.0,4.98829174041748,5.0,2.45000004768372,245.842315673828,356.737823486328,0.0,0.0,0.0880122184753418,0.0,0.0,0.0,0.385351330041885,15.9949169158936,1.66700005531311,-0.0361995287239552,3.53277564048767,11.3320922851562,-0.337655186653137,-0.0098122013732791,1.5273,331.010009765625,5.0,3.6,0.00189210916869342,4.80327272415161,2.77888894081116,6.0,1.24000000953674,6.0,0.0,0.0909090909090909,0.223322972655296,1.0,0.0,2.21453287197232,7.61098623275757,1.0,20.23,9.66418361663818,0.614648640155792,-0.373218804597855,0.0801275223493576,136.108996391296,3.59999990463257,,0.28877517580986,154.129791259766,6.41131544113159,44.8458 +InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,6.01516723632812,-139.841033935547,0.0,48.076473236084,310.103515625,0.216248527169228,203.668380737305,-70.1641006469727,16.0,2.05512952804565,617.683654785156,0.445236802101135,288.0,4.27622842788696,12.0,2.33999991416931,405.922668457031,411.772125244141,0.333333343267441,2.0,0.541708528995514,0.0,0.0,1.26491105556488,0.19097301363945,15.9979267120361,-1.13880002498627,-0.319130003452301,5.05460739135742,16.9925518035889,-0.278711169958115,0.159650325775146,2.4532,1129.0400390625,0.0,11.484375,-0.0796636641025543,6.62872314453125,1.29686546325684,3.0,2.63199996948242,13.0,4.0,0.733333333333333,0.170872285962105,0.0,2.0,11.3244444444444,11.8124723434448,4.0,52.6,16.6567363739014,0.809026956558228,-0.316598922014236,0.0850891247391701,208.127994537354,11.484375,2.0,0.353747844696045,95.8191452026367,10.2898473739624,60.968 +InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,4.66467666625977,-175.243347167969,,84.784309387207,141.918563842773,0.307006597518921,154.156311035156,-85.6616668701172,2.0,1.99508988857269,782.235107421875,0.294213265180588,240.0,3.85910820960999,9.0,2.67000007629395,315.367034912109,427.984680175781,0.965489387512207,0.0,0.254161566495895,1.0,0.0,0.16666667163372,0.354834228754044,15.9959211349487,1.37109994888306,-0.10690625756979,11.2071380615234,16.9962768554688,-0.358506083488464,-0.025341933593154,3.2914,466.019989013672,11.0,5.915,0.018451664596796,9.8094720840454,1.87991523742676,15.0,1.56599998474121,10.0,0.0,0.1875,0.354972124099731,3.0,1.0,3.5,12.1610631942749,1.0,26.3,14.3283681869507,0.645165801048279,-0.310295164585114,0.0768490880727768,188.140995025635,5.91499996185303,,0.116521418094635,173.448471069336,8.08999919891357,58.3455 +InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,4.48839092254639,-86.5878982543945,0.0,37.4960441589355,244.853805541992,0.339877158403397,140.9208984375,-36.5742340087891,11.0,1.74419558048248,436.058807373047,0.40079852938652,139.0,3.71683216094971,8.0,2.23000001907349,333.624053955078,324.717864990234,0.0,1.0,0.191857397556305,0.0,0.0,0.0,0.210159659385681,15.9982604980469,-1.88170003890991,-0.0930832847952843,2.07099652290344,10.6641836166382,-0.204993054270744,0.00166334968525916,1.4869,674.02001953125,0.0,8.1,-0.00427390495315194,10.9455509185791,3.54079484939575,3.0,3.58699989318848,9.0,7.0,0.7,0.401649624109268,0.0,1.0,10.0,12.5975112915039,2.0,40.13,7.66418409347534,0.789840340614319,-0.351374924182892,0.0467423982918262,140.096996307373,8.10000038146973,0.0,0.0843914374709129,88.7702407836914,7.30520915985107,43.6865 +InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,2.83493375778198,-19.5575580596924,0.0,8.36133861541748,229.565536499023,0.465595871210098,74.4056091308594,-5.62656211853027,0.0,1.24509978294373,311.625305175781,0.40790867805481,45.0,5.71474409103394,3.0,1.78999996185303,258.628997802734,264.10107421875,0.0,0.0,0.136016860604286,0.0,1.0,0.0,0.10102267563343,14.0082683563232,-0.80510002374649,-0.0657647103071213,1.65096366405487,7.66474103927612,-0.0679807811975479,-0.0698919892311096,0.6537,319.019989013672,0.0,2.34375,0.0654624551534653,2.7166473865509,0.648186028003693,0.0,-0.312000006437302,4.0,0.0,0.0,0.179056838154793,0.0,0.0,1.5,4.74875450134277,2.0,33.22,1.0,0.898977339267731,-0.339821249246597,0.158039018511772,88.068998336792,2.34375,0.0,0.269885182380676,29.0634632110596,4.69867038726807,27.1522 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.65734648704529,-96.8792572021484,,42.323169708252,126.642822265625,0.436047166585922,88.0504531860352,-34.9804725646973,2.0,1.0724231004715,366.640869140625,0.117647133767605,77.0,4.66280746459961,5.0,2.00999999046326,243.857849121094,268.207733154297,0.333333343267441,0.0,0.205934926867485,0.0,0.0,0.200000002980232,0.324629843235016,15.9959182739258,0.341699987649918,-0.100861392915249,5.65685415267944,9.99627590179443,-0.268309414386749,0.0023791769053787,1.4008,217.020004272461,6.0,3.2396694214876,-0.00613918621093035,5.25008344650269,0.116758890450001,8.0,0.975000023841858,6.0,0.0,0.111111111111111,0.320133656263351,2.0,0.0,2.0,6.90638494491577,0.0,29.46,4.66418409347534,0.675370156764984,-0.360495567321777,0.0136697348207235,116.074996948242,3.23966932296753,,0.226152062416077,117.215034484863,5.16486310958862,34.6588 +InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,4.76248216629028,-169.36589050293,,78.6624069213867,132.87174987793,0.281295627355576,140.926528930664,-79.3653945922852,3.0,2.17413783073425,891.723876953125,0.470808327198029,194.0,4.34008932113647,7.0,2.67000007629395,300.737457275391,426.169677734375,0.5,0.0,0.194485813379288,1.0,0.0,0.0,0.358225733041763,15.9949188232422,1.20949995517731,-0.144476518034935,9.06131935119629,16.8306484222412,-0.36142709851265,0.0687392055988312,2.9811,519.02001953125,12.0,5.915,-0.00953247118741274,7.08834362030029,1.46289026737213,15.0,1.40799999237061,8.0,0.0,0.1875,0.26469162106514,2.0,0.0,2.98224852071006,10.3290157318115,2.0,20.31,19.660737991333,0.641774296760559,-0.283865362405777,0.112464115023613,186.148995399475,5.91499996185303,,0.201280400156975,167.86572265625,8.20631504058838,61.087 +InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,3.34226131439209,-53.8829154968262,1.0,16.5553493499756,227.477844238281,0.369088262319565,91.2420425415039,-17.6911163330078,3.0,1.51993262767792,370.242767333984,0.698103070259094,81.0,4.0648717880249,5.0,1.78999996185303,277.901489257812,245.094497680664,0.0,0.0,0.366603791713715,0.0,1.0,0.16666667163372,0.153578385710716,15.9959182739258,-0.531599998474121,-0.185292974114418,0.0,10.4948320388794,-0.164114505052567,-0.176175087690353,-0.537,412.029998779297,0.0,3.92,0.261632174253464,2.57571268081665,0.282598555088043,0.0,-1.0460000038147,6.0,0.0,0.222222222222222,0.1147655621171,0.0,0.0,2.3801652892562,5.29596185684204,3.0,33.9,5.99627590179443,0.846421599388123,-0.394490122795105,0.209867522120476,118.070997238159,3.92000007629395,1.0,0.303778409957886,50.423641204834,5.54531621932983,33.0877 +InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,2.12132024765015,-18.6276817321777,0.0,14.0971393585205,244.113922119141,0.72658497095108,94.5677108764648,-6.14049434661865,5.0,0.5,153.893508911133,0.491206049919128,24.0,4.87422800064087,3.0,1.78999996185303,286.878723144531,322.604400634766,0.0,0.0,0.0641189962625504,0.0,0.0,0.0,0.129730433225632,14.0030755996704,0.284999996423721,-0.035101056098938,0.0,4.33237028121948,-0.0565085634589195,-0.000969520420767367,-0.4104,205.009994506836,0.0,4.0,0.00359972799196839,4.3455753326416,0.0812250003218651,0.0,0.670000016689301,4.0,0.0,0.5,0.343174576759338,0.0,0.0,4.0,5.49447298049927,1.0,16.61,1.0,0.870269536972046,-0.31650111079216,0.0745156034827232,62.0509986877441,4.0,0.0,0.134584948420525,42.7647972106934,3.91421365737915,25.1414 +InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,2.04558110237122,-73.5275650024414,0.0,39.8270683288574,78.995979309082,0.652766108512878,65.4596099853516,-23.8581581115723,5.0,0.66992974281311,160.477310180664,0.318640649318695,19.0,4.4419960975647,2.0,1.57000005245209,201.737533569336,259.869873046875,0.0,0.0,0.133770808577538,0.0,0.0,0.0,0.378272622823715,34.9693794250488,0.296499997377396,-0.0292726382613182,1.0,6.28382921218872,-0.226601853966713,-0.066565178334713,0.606,101.019996643066,0.0,2.25,0.0289524141699076,1.61766815185547,0.0879122465848923,0.0,0.726000010967255,3.0,0.0,0.25,0.127990707755089,0.0,0.0,4.0,3.20973801612854,1.0,20.23,0.0,0.621727347373962,-0.391045540571213,0.213921576738358,87.4849977493286,2.25,0.0,0.282090812921524,122.741561889648,3.8655641078949,22.4008 +InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,4.13044548034668,-129.862762451172,,59.6539077758789,115.765640258789,0.335459798574448,106.898887634277,-52.9981384277344,4.0,1.77672851085663,708.262084960938,0.128341361880302,173.0,3.65735983848572,8.0,2.45000004768372,261.937225341797,348.263763427734,0.333333343267441,0.0,0.2192153185606,3.0,0.0,0.0,0.35816815495491,15.9949178695679,1.14750003814697,-0.110812060534954,7.17834424972534,13.8306474685669,-0.31820622086525,-0.00191934884060174,1.9647,520.02001953125,7.0,5.671875,0.00298407627269626,10.2327766418457,1.31675624847412,11.0,1.44700002670288,9.0,0.0,0.230769230769231,0.372925102710724,2.0,1.0,3.7037037037037,12.3202323913574,2.0,20.31,11.4982776641846,0.641831815242767,-0.298121273517609,0.0109443170949817,162.126996040344,5.671875,,0.158488899469376,146.171585083008,7.89691400527954,55.867 +InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,4.28426694869995,-68.8164672851562,0.0,51.3145446777344,257.575225830078,0.413069576025009,173.421524047852,-32.6233673095703,10.0,1.64213347434998,402.924194335938,0.592576563358307,122.0,3.7514328956604,8.0,2.33999991416931,365.819274902344,400.255554199219,0.0,0.0,0.09846381098032,0.0,0.0,0.0,0.228332489728928,14.0499582290649,-1.60720002651215,-0.0162158533930779,0.0,9.16618537902832,-0.145163014531136,-0.0282709784805775,3.26058,586.010009765625,0.0,9.0,-0.00442190608009696,11.1067371368408,2.58309173583984,1.0,3.69799995422363,9.0,7.0,0.666666666666667,0.422965317964554,0.0,0.0,9.14285714285714,12.3781309127808,1.0,23.79,6.16618537902832,0.771667540073395,-0.436738669872284,0.0373802445828915,122.105997085571,9.0,0.0,0.0653326585888863,108.244064331055,6.8969612121582,43.606 +InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,3.9591372013092,-61.1360054016113,0.0,38.1894683837891,63.6608390808105,0.337834596633911,57.9259071350098,-18.9536781311035,0.0,2.77599596977234,498.044982910156,0.360904455184937,54.0,6.44317722320557,3.0,1.89999997615814,186.842819213867,310.024810791016,1.0,0.0,0.0880997404456139,0.0,0.0,0.0,0.397329449653625,34.9701538085938,0.235799998044968,-0.0181152038276196,4.29827976226807,11.9034748077393,-0.197197154164314,-0.0434028655290604,2.7752,268.019989013672,0.0,2.52,0.0181152038276196,1.91797709465027,0.055601641535759,0.0,2.71000003814697,4.0,2.0,0.0,0.0710935220122337,0.0,0.0,1.48760330578512,4.47994947433472,0.0,0.0,5.90347480773926,0.602670550346375,-0.20925572514534,0.187156975269318,142.971996307373,2.51999998092651,0.0,0.384718328714371,123.181976318359,6.25091457366943,37.75 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.21579432487488,-151.763122558594,,55.3961791992188,103.759124755859,0.338392823934555,95.7328720092773,-58.9984016418457,4.0,1.14061212539673,492.451721191406,0.185114443302155,115.0,4.69335746765137,6.0,2.00999999046326,246.256164550781,270.611511230469,0.965489387512207,1.0,0.186470657587051,0.0,0.0,0.0,0.366548836231232,15.9959192276001,0.321799993515015,-0.090660572052002,6.29469060897827,11.9965543746948,-0.390384256839752,0.0124858040362597,2.0001,290.029998779297,6.0,4.13265306122449,-0.00854060240089893,7.69213247299194,0.103555239737034,10.0,0.61599999666214,7.0,0.0,0.0909090909090909,0.357435494661331,2.0,1.0,3.26530612244898,9.49746894836426,2.0,52.82,9.16246128082275,0.633451163768768,-0.360501110553741,0.0488213524222374,142.09299659729,4.13265323638916,,0.141264677047729,142.497039794922,6.15104198455811,43.5046 +InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,3.60356736183167,-64.6228866577148,0.0,50.8322563171387,87.7053146362305,0.373046219348907,82.9063415527344,-23.6327743530273,7.0,1.30178368091583,314.575714111328,0.499904245138168,54.0,5.22077751159668,5.0,1.78999996185303,226.7041015625,365.702880859375,0.0,0.0,0.0881138369441032,0.0,0.0,0.0,0.380086660385132,34.9701538085938,0.647800028324127,-0.0356913544237614,0.0,9.90347480773926,-0.176708698272705,-0.00647038081660867,2.6343,214.020004272461,0.0,6.0,0.00551068084314466,4.43758010864258,0.419644832611084,0.0,2.81399989128113,6.0,1.0,0.666666666666667,0.325450539588928,0.0,0.0,6.0,5.78361654281616,0.0,0.0,6.90347480773926,0.619913339614868,-0.218649610877037,0.092746376991272,130.960996627808,6.0,0.0,0.139986217021942,138.998779296875,5.80332088470459,35.291 +InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,2.60626721382141,-89.0684661865234,0.0,61.0050811767578,-11.5160646438599,0.340854078531265,57.0482864379883,-30.6029415130615,6.0,1.22607982158661,292.715423583984,0.200101464986801,29.0,5.57759666442871,3.0,1.67999994754791,166.036437988281,343.588958740234,0.0,0.0,0.0995632782578468,1.0,0.0,0.0,0.516758501529694,34.9701538085938,2.15729999542236,-0.0247477497905493,2.0,8.90347480773926,-0.259229719638824,-0.0502453856170177,2.0186,91.0199966430664,1.0,3.2,0.0247305855154991,2.79550909996033,4.65394306182861,2.0,2.02500009536743,4.0,0.0,0.4,0.245662748813629,0.0,1.0,3.0,4.22995662689209,0.0,0.0,2.95173740386963,0.483241498470306,-0.213093981146812,0.145522952079773,118.949996948242,3.20000004768372,0.0,0.193593382835388,177.552505493164,4.83670091629028,30.558 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.47171783447266,-131.750381469727,0.0,58.0337181091309,-24.5723762512207,0.462030112743378,49.9586982727051,-43.2960739135742,0.0,0.935352742671967,349.575714111328,0.334735721349716,58.0,4.54968404769897,4.0,1.67999994754791,152.024810791016,232.14030456543,0.333333343267441,0.0,0.166302517056465,0.0,1.0,0.0,0.537387013435364,34.9688529968262,0.0399000011384487,-0.094686470925808,4.24264049530029,10.6161994934082,-0.400917708873749,0.0145000005140901,1.4406,88.0299987792969,3.0,2.52,0.020989254117012,2.87496852874756,0.00159201002679765,7.0,0.455000013113022,5.0,0.0,0.0,0.219970986247063,2.0,2.0,1.8,4.58799886703491,1.0,33.12,4.28382921218872,0.462613016366959,-0.344721555709839,7.44641610594954e-08,125.513997077942,2.51999998092651,0.0,0.373371958732605,176.597183227539,4.76037120819092,30.9118 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,1.45845627784729,-103.319938659668,0.0,64.8355255126953,53.6229438781738,0.638587474822998,85.63623046875,-40.0785179138184,5.0,0.256140977144241,116.942230224609,0.36362025141716,24.0,3.72285532951355,3.0,1.78999996185303,220.764923095703,310.158935546875,0.0,0.0,0.10556672513485,0.0,0.0,0.0,0.430881679058075,15.9979419708252,0.571799993515015,-0.028407771140337,0.0,4.33209180831909,-0.266352415084839,-0.0412524342536926,0.00199999999999995,80.0100021362305,0.0,4.0,0.0137354787439108,3.29224038124084,0.326955229043961,2.0,-0.0729999989271164,4.0,0.0,0.25,0.329706817865372,0.0,0.0,4.0,4.25936079025269,1.0,20.23,1.33209192752838,0.569118320941925,-0.420240730047226,0.0675356984138489,64.0429983139038,4.0,0.0,0.159521877765656,167.141967773438,2.93877744674683,20.5358 +InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,2.75817728042603,-67.4223861694336,0.0,43.1993026733398,26.8375453948975,0.487146615982056,51.4561767578125,-20.7432613372803,0.0,1.06484615802765,392.147521972656,0.142855808138847,54.0,5.84589815139771,3.0,1.89999997615814,167.249420166016,291.786437988281,0.5,0.0,0.102226622402668,0.0,1.0,0.0,0.456384599208832,34.9693794250488,1.22809994220734,-0.0610577873885632,3.30192732810974,10.2841081619263,-0.219144850969315,0.00928178243339062,2.0434,140.020004272461,4.0,2.52,0.0059094768948853,3.71223473548889,1.50822961330414,6.0,1.08599996566772,4.0,0.0,0.0,0.255695998668671,2.0,1.0,1.8,5.50563192367554,1.0,12.89,6.90347480773926,0.543615400791168,-0.233947038650513,0.0203324854373932,121.525997161865,2.51999998092651,0.0,0.305406183004379,140.411880493164,5.31315803527832,33.984 +InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,3.26449775695801,-60.6389045715332,0.0,34.4216461181641,100.942771911621,0.456806927919388,66.4872970581055,-19.2626552581787,0.0,1.5122252702713,541.212829589844,0.293991476297379,90.0,6.56544923782349,4.0,2.33999991416931,209.302230834961,296.131958007812,1.0,0.0,0.0769540295004845,0.0,1.0,0.0,0.341115921735764,14.0030784606934,1.08790004253387,-0.0387127809226513,7.23257064819336,11.3323707580566,-0.190891459584236,-0.00446117809042335,2.2348,234.009994506836,7.0,2.93877551020408,0.00397689174860716,4.61642408370972,1.1835263967514,10.0,0.874000012874603,5.0,0.0,0.0,0.266645133495331,0.0,1.0,1.38271604938272,6.70153999328613,1.0,12.89,6.16618537902832,0.658884108066559,-0.255668431520462,9.794426381049e-10,122.105997085571,2.93877553939819,,0.311139792203903,108.359451293945,5.48866558074951,41.743 +InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,3.79497408866882,-73.0441055297852,,37.8251495361328,200.308380126953,0.475043147802353,116.519828796387,-28.6966648101807,4.0,1.73333013057709,621.145935058594,0.272414773702621,99.0,4.79066801071167,5.0,2.45000004768372,296.588012695312,318.634307861328,0.333333343267441,0.0,0.0558812282979488,0.0,0.0,0.0,0.24506887793541,15.9949169158936,2.20090007781982,-0.0179858915507793,5.65685415267944,11.3320922851562,-0.185925468802452,-0.0117854103446007,2.6897,515.010009765625,5.0,3.1640625,-0.00129163509700447,5.19607067108154,4.84396076202393,7.0,2.71799993515015,6.0,0.0,0.0909090909090909,0.247273206710815,2.0,0.0,2.5,7.83684492111206,0.0,20.23,8.33209228515625,0.754931151866913,-0.360427260398865,0.105165280401707,136.108996391296,3.1640625,,0.231803759932518,96.2796325683594,7.25661468505859,46.8068 +InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,2.98138046264648,-75.1564788818359,0.0,25.7389698028564,192.015380859375,0.378663122653961,91.4796752929688,-25.7314796447754,9.0,0.737120270729065,255.379318237305,0.372951656579971,87.0,3.62887740135193,6.0,1.78999996185303,267.193725585938,268.137176513672,0.0,1.0,0.454492509365082,0.0,0.0,0.63245552778244,0.219580844044685,16.0061416625977,0.140599995851517,-0.253198981285095,0.965489387512207,9.66045951843262,-0.219516947865486,-0.0359141528606415,0.586,328.029998779297,0.0,6.125,0.155779883265495,4.34727907180786,0.0197683591395617,3.0,0.474000006914139,7.0,0.0,0.625,0.216639623045921,0.0,1.0,8.0,6.98710346221924,3.0,35.53,5.99627590179443,0.780419170856476,-0.378591358661652,0.0900486335158348,120.062996864319,6.125,2.0,0.287765204906464,75.178352355957,5.84606504440308,33.126 +InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,2.83963227272034,-201.765426635742,,70.5368804931641,43.5808181762695,0.302698880434036,87.8829116821289,-80.306640625,3.0,1.21591067314148,490.016387939453,0.188644975423813,76.0,4.98258543014526,4.0,1.89999997615814,220.800323486328,276.73291015625,2.38110160827637,1.0,0.115811832249165,0.0,0.0,0.0,0.445252954959869,15.9949178695679,-0.0705000013113022,-0.0546653680503368,5.55315780639648,10.6644620895386,-0.506923019886017,0.0152388690039515,1.1522,234.029998779297,5.0,3.40828402366864,-0.0430179908871651,3.47761535644531,0.00497025018557906,10.0,0.902999997138977,5.0,0.0,0.1,0.167629837989807,2.0,1.0,1.99111111111111,6.24527072906494,3.0,70.1,10.0761938095093,0.554747045040131,-0.344705373048782,0.080882653594017,128.089997291565,3.40828394889832,,0.362277567386627,177.219512939453,5.33396482467651,40.3119 +InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,5.55237483978271,-244.540191650391,,104.132553100586,166.159225463867,0.237950250506401,195.011840820312,-133.749038696289,9.0,2.38531851768494,601.544189453125,0.309471517801285,185.0,3.87191486358643,7.0,2.23000001907349,356.550079345703,489.230682373047,0.0,0.0,0.412769913673401,0.0,0.0,1.0,0.348101317882538,30.973762512207,1.49360001087189,-0.308421969413757,4.14645862579346,24.5487785339355,-0.447105288505554,0.188202619552612,3.4527,814.039978027344,5.0,6.55401662049861,-0.0927392691373825,9.03046989440918,2.23084092140198,6.0,1.45899999141693,8.0,0.0,0.4,0.277764409780502,1.0,0.0,4.57142857142857,12.8330984115601,3.0,45.34,24.4785995483398,0.651898682117462,-0.30662602186203,0.0431222170591354,211.091996192932,6.55401659011841,,0.253191918134689,190.390853881836,9.40397262573242,61.0045 +InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,2.78080558776855,-27.5365695953369,0.0,17.1269569396973,226.597885131836,0.706711530685425,91.9728164672852,-9.09539890289307,7.0,0.544331073760986,250.831970214844,0.424629718065262,38.0,5.35393857955933,3.0,2.00999999046326,278.450225830078,319.081878662109,0.5,0.0,0.159664884209633,0.0,0.0,0.0,0.156984344124794,15.9949159622192,-0.0496999993920326,-0.0676874592900276,0.0,6.66418409347534,-0.0833677127957344,-0.0312090422958136,1.8198,358.010009765625,0.0,3.06122448979592,0.0148746417835355,3.36142611503601,0.00247009005397558,0.0,1.78600001335144,4.0,0.0,0.333333333333333,0.190919548273087,0.0,0.0,6.0,5.71775388717651,1.0,9.23,4.0,0.843015670776367,-0.37531965970993,0.100116282701492,88.0649976730347,3.06122446060181,1.0,0.311990976333618,51.8523292541504,5.56294870376587,31.357 +InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,3.41117024421692,,0.0,,,,,,4.0,1.6868462562561,384.123138427734,,-1474836480.0,2.72999596595764,5.0,1.78999996185303,,,0.0,1.0,0.380399882793427,0.0,1.0,0.0,,34.9688529968262,-2.56329989433289,-0.199464559555054,2.00414514541626,11.1627397537231,,-0.108492955565453,-1.276,251.039993286133,0.0,4.0,0.192170277237892,,6.57050704956055,3.0,0.781000018119812,6.0,0.0,0.2,,0.0,1.0,3.11111111111111,,2.0,44.01,8.32836818695068,,-0.393361181020737,,130.081996917725,5.625,0.0,,,6.54334783554077,34.4645 +InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,2.60356736183167,-50.0146064758301,0.0,41.8984680175781,26.4844436645508,0.479308158159256,49.9238395690918,-15.1555242538452,5.0,0.801783740520477,200.150161743164,0.433055579662323,24.0,5.1681809425354,3.0,1.57000005245209,164.753204345703,303.02197265625,0.0,0.0,0.0903814658522606,0.0,0.0,0.0,0.45629945397377,34.9701538085938,1.22379994392395,-0.0295781865715981,0.0,7.90347480773926,-0.165052741765976,0.00195493409410119,1.8541,80.0199966430664,0.0,4.0,-0.0432625934481621,1.99970364570618,1.4976863861084,0.0,2.09800004959106,4.0,0.0,0.5,0.20482811331749,0.0,0.0,4.0,3.29746031761169,0.0,0.0,8.71275329589844,0.543700516223907,-0.218368798494339,0.16053681075573,106.938997268677,4.0,0.0,0.233025699853897,138.268753051758,4.38910722732544,26.057 +InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,2.6397123336792,-132.977188110352,,53.8358726501465,-17.9662208557129,0.454008400440216,48.0997314453125,-42.4560966491699,2.0,1.07842814922333,369.583862304688,0.192339077591896,76.0,3.54940629005432,4.0,1.67999994754791,150.653671264648,261.549621582031,1.0,0.0,0.124826036393642,0.0,0.0,0.0,0.528136074542999,15.9987030029297,-0.506900012493134,0.00100652617402375,4.29827976226807,11.6052093505859,-0.416499197483063,-0.0434985980391502,1.8236,135.039993286133,6.0,3.40828402366864,-0.0589735992252827,3.37683486938477,0.256947606801987,10.0,2.57800006866455,5.0,0.0,0.1,0.207659170031548,2.0,0.0,1.99111111111111,5.53386926651001,0.0,66.05,11.3755836486816,0.471863895654678,-0.40559595823288,1.15136238321156e-08,134.069996833801,3.40828394889832,,0.389787763357162,168.619888305664,5.02032470703125,36.9288 +InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,3.26478433609009,-43.0573844909668,0.0,30.152702331543,204.824417114258,0.569150924682617,105.627014160156,-15.8659143447876,8.0,1.13239216804504,297.102661132812,0.358835250139236,65.0,4.05638122558594,5.0,2.11999988555908,286.653717041016,321.435913085938,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.22207073867321,16.0059242248535,-1.03180003166199,-0.0234891343861818,1.80720400810242,7.33209180831909,-0.116850398480892,-0.0351925380527973,2.1557,385.010009765625,1.0,5.14285714285714,-0.00172985868994147,6.85877799987793,1.06461119651794,1.0,2.14499998092651,6.0,4.0,0.571428571428571,0.368360608816147,0.0,0.0,7.2,8.3189058303833,1.0,17.07,4.33209180831909,0.777929246425629,-0.38516029715538,0.075792022049427,100.0759973526,5.14285707473755,0.0,0.0997271612286568,81.8292922973633,5.73667526245117,34.823 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.96124362945557,-98.966911315918,0.0,84.8164749145508,-62.191032409668,0.286732971668243,61.063117980957,-37.7996063232422,0.0,1.5802811384201,465.98779296875,0.309560060501099,54.0,6.3706693649292,3.0,1.89999997615814,159.875427246094,381.941864013672,1.0,0.0,0.0556336343288422,0.0,0.0,0.0,0.58141428232193,34.9701538085938,2.14079999923706,-0.0115326186642051,4.29827976226807,11.9034748077393,-0.259115099906921,-0.0274435672909021,2.9934,88.0199966430664,6.0,2.52,0.0115326186642051,2.4248628616333,4.58302450180054,6.0,1.97000002861023,4.0,0.0,0.0,0.145523443818092,2.0,0.0,1.48760330578512,4.59807682037354,0.0,0.0,5.90347480773926,0.418585747480392,-0.17264024913311,2.38675329500282e-10,142.971996307373,2.51999998092651,,0.472635418176651,222.066452026367,5.57718801498413,36.462 +InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,2.02333450317383,-32.9801025390625,0.0,20.4682483673096,217.153015136719,0.726159512996674,93.9086456298828,-11.1537561416626,5.0,0.511667251586914,136.439117431641,0.533290147781372,24.0,3.78771948814392,3.0,1.78999996185303,277.674774169922,262.603302001953,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.178954407572746,15.9979419708252,-0.973399996757507,-0.0336307398974895,0.0,4.33209180831909,-0.0975175648927689,-0.00744548672810197,0.7788,176.009994506836,0.0,4.0,-0.000602977932430804,3.63692283630371,0.947507560253143,0.0,0.851000010967255,4.0,2.0,0.5,0.32867419719696,0.0,0.0,4.0,4.71369218826294,1.0,20.23,1.33209192752838,0.821045577526093,-0.421714127063751,0.0886454507708549,64.0429983139038,4.0,0.0,0.139788955450058,60.5217590332031,3.5685338973999,21.9938 +InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,2.70962476730347,-184.520263671875,,60.9057579040527,25.4594593048096,0.328806936740875,70.1214904785156,-66.7920684814453,2.0,1.14098691940308,415.324676513672,0.281272888183594,84.0,3.86860513687134,5.0,1.89999997615814,193.718154907227,198.603668212891,1.65096366405487,0.0,0.253882646560669,1.0,0.0,0.0,0.464832752943039,15.9987030029297,-0.110799998044968,-0.0735588893294334,7.30836629867554,10.9962759017944,-0.509757041931152,0.0026200816500932,0.9103,166.029998779297,5.0,3.40828402366864,-0.107116654515266,4.01710224151611,0.0122766401618719,10.0,0.697000026702881,6.0,0.0,0.1,0.245516687631607,3.0,1.0,1.99111111111111,6.08017206192017,1.0,57.53,9.87730598449707,0.535167217254639,-0.38562023639679,3.45503359255872e-09,132.073996543884,3.40828394889832,,0.339311063289642,168.258697509766,5.11207675933838,35.1591 +InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,2.32544445991516,-31.9669570922852,0.0,23.5456523895264,152.861129760742,0.718996107578278,70.3979187011719,-9.79794120788574,6.0,0.788675129413605,186.413360595703,0.337523192167282,29.0,4.11524677276611,3.0,1.89999997615814,229.681640625,263.897766113281,0.0,1.0,0.119878880679607,0.0,0.0,0.0,0.250636130571365,15.9949159622192,-0.0916000008583069,-0.0240364763885736,2.0,5.33209180831909,-0.104296021163464,-0.0320155173540115,1.3755,195.009994506836,1.0,3.2,-0.00395995611324906,3.37654399871826,0.00839055981487036,1.0,0.690999984741211,4.0,2.0,0.4,0.26916241645813,0.0,0.0,3.0,4.87787246704102,1.0,17.07,1.0,0.749363899230957,-0.299207359552383,0.152086600661278,76.0539979934692,3.20000004768372,0.0,0.155696868896484,76.8205108642578,4.32246208190918,25.589 +InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,5.31649208068848,-161.149887084961,0.0,66.1982803344727,260.748046875,0.258839070796967,200.976119995117,-83.296630859375,7.0,2.33032584190369,627.424743652344,0.410553574562073,178.0,4.90439653396606,8.0,2.00999999046326,388.818603515625,435.106658935547,0.5,1.0,0.351793944835663,0.0,0.0,0.5,0.247771799564362,34.9693794250488,-0.365799993276596,-0.274591863155365,5.20517730712891,16.2803840637207,-0.311768770217896,0.142489314079285,2.4885,685.039978027344,0.0,6.45333333333333,0.000657619850244373,8.58457374572754,0.133809641003609,4.0,2.95799994468689,9.0,3.0,0.307692307692308,0.325973212718964,0.0,0.0,4.6875,11.1783494949341,3.0,41.82,14.9445676803589,0.752228200435638,-0.325788140296936,0.0669307112693787,189.556995391846,6.45333337783813,1.0,0.165105015039444,128.070556640625,8.46366691589355,53.6088 +InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,2.54070997238159,-97.165153503418,,44.3176803588867,39.9503898620605,0.425883561372757,57.0363464355469,-30.9336414337158,2.0,1.03218960762024,344.71826171875,0.165129348635674,67.0,3.78371405601501,4.0,2.00999999046326,179.15592956543,232.021118164062,1.0,0.0,0.204925790429115,1.0,0.0,0.0,0.437256246805191,19.0001335144043,0.92519998550415,-0.0650073140859604,5.67623996734619,9.91387748718262,-0.305203884840012,-0.0019402407342568,1.6382,124.019996643066,5.0,3.2396694214876,-0.0848665088415146,3.37111282348633,0.855995059013367,8.0,0.757000029087067,5.0,0.0,0.111111111111111,0.224584177136421,2.0,1.0,1.70414201183432,5.32747364044189,1.0,17.07,7.35305213928223,0.562743782997131,-0.297297269105911,1.33559183268517e-06,119.073996543884,3.23966932296753,,0.367219775915146,139.205535888672,4.67296409606934,31.7875 +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%2C1H3,7.17070245742798,-240.40608215332,0.0,164.579864501953,283.179351806641,0.282651275396347,372.016510009766,-176.104034423828,10.0,3.29872441291809,937.443603515625,0.376192599534988,363.0,5.12837696075439,13.0,3.10999989509583,507.853363037109,712.64697265625,0.333333343267441,0.0,0.0165861845016479,0.0,0.0,0.0,0.306710720062256,14.0030822753906,-2.17919993400574,-0.00550848431885242,7.09404230117798,17.1661853790283,-0.328187167644501,-0.00387956574559212,4.952,1664.01000976562,5.0,9.97229916897507,-0.00030823505949229,25.0337162017822,4.7489128112793,7.0,5.94299983978271,14.0,8.0,0.529411764705882,0.40838697552681,2.0,0.0,7.84,28.5170993804932,1.0,26.02,13.1661853790283,0.693289279937744,-0.302499800920486,0.0343960821628571,206.182994842529,9.97229957580566,0.0,0.0877546295523643,224.674011230469,11.2507123947144,77.1684 +InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,2.9022045135498,-70.3969879150391,0.0,33.5207023620605,184.380630493164,0.401249706745148,101.195129394531,-25.8382663726807,9.0,0.691202044487,343.741729736328,0.403480261564255,63.0,4.44086980819702,4.0,2.00999999046326,275.708587646484,331.718627929688,1.65096366405487,2.0,0.263841599225998,0.0,0.0,0.5,0.248825252056122,15.9959182739258,1.11500000953674,-0.178885534405708,0.0,8.99627590179443,-0.19179829955101,0.0834374949336052,1.5141,328.019989013672,0.0,3.92,-0.0292562339454889,5.68634080886841,1.24322497844696,5.0,1.59700000286102,5.0,0.0,0.375,0.287993282079697,0.0,2.0,4.5,7.92715406417847,2.0,26.3,6.66418409347534,0.751174747943878,-0.309329837560654,0.0852370634675026,116.074996948242,3.92000007629395,1.0,0.197438552975655,91.3279647827148,6.10095357894897,36.042 +InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,2.8273503780365,-39.9598960876465,,31.1573181152344,129.956817626953,0.148478701710701,73.1237182617188,-12.9040794372559,0.0,1.42556965351105,399.649078369141,0.222221374511719,54.0,6.0765175819397,3.0,2.33999991416931,226.441284179688,322.925750732422,1.0,0.0,0.00321694766171277,0.0,0.0,0.0,0.298782199621201,12.1101140975952,2.29620003700256,-0.000674050883390009,4.29827976226807,8.0,-0.123743303120136,-0.00158949161414057,2.3034,268.0,4.0,2.52,0.000674050883390009,3.28618001937866,5.27253437042236,6.0,2.8659999370575,4.0,0.0,0.0,0.16524975001812,2.0,0.0,1.48760330578512,5.93530750274658,0.0,0.0,2.0,0.701217830181122,-0.153572678565979,0.0293883234262466,96.0879974365234,2.51999998092651,,0.416945338249207,96.4844589233398,5.30940103530884,35.916 +InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,3.33073353767395,-86.2804718017578,,44.6100158691406,144.916473388672,0.3874451816082,99.6519470214844,-32.7709045410156,4.0,1.22431290149689,497.681640625,0.384952396154404,107.0,5.19676876068115,6.0,2.33999991416931,262.367401123047,368.538055419922,0.0,0.0,0.052810862660408,1.0,0.0,0.0,0.309229224920273,14.0030784606934,1.25530004501343,-0.0317377857863903,3.79983568191528,10.3323707580566,-0.227162480354309,0.00261268648318946,2.2845,351.010009765625,7.0,4.7603305785124,0.00293505005538464,5.68639612197876,1.57577812671661,7.0,1.61300003528595,7.0,0.0,0.3,0.276369631290436,1.0,1.0,3.11111111111111,8.10228538513184,1.0,12.03,6.16618537902832,0.690770745277405,-0.284654825925827,0.0906367301940918,122.105997085571,4.76033067703247,,0.207537084817886,117.450927734375,5.87831497192383,45.1287 +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%29,4.72455263137817,-165.372329711914,,55.3301696777344,247.860046386719,0.237805634737015,174.035690307617,-79.2003707885742,5.0,1.60436177253723,714.447998046875,0.492841571569443,181.0,4.71490955352783,7.0,2.23000001907349,363.390808105469,383.44677734375,2.52506470680237,1.0,0.423531085252762,0.0,0.0,0.63245552778244,0.241231054067612,15.9969244003296,0.643100023269653,-0.318206131458282,5.91147565841675,16.9928302764893,-0.345301479101181,0.129867836833,2.3964,690.039978027344,6.0,6.55401662049861,0.0344964899122715,6.30826616287231,0.413577616214752,11.0,2.27300000190735,8.0,0.0,0.266666666666667,0.164351359009743,2.0,0.0,4.57142857142857,11.4183282852173,2.0,51.05,19.3249225616455,0.758768916130066,-0.340509951114655,0.0704102888703346,194.124995231628,6.55401659011841,,0.377121239900589,115.530754089355,9.09767532348633,58.8218 +InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,4.26478433609009,-38.0668296813965,0.0,24.261287689209,282.893432617188,0.473349720239639,138.332000732422,-15.3496332168579,10.0,1.63239216804504,412.594848632812,0.387688934803009,111.0,4.08610391616821,7.0,2.33999991416931,343.061004638672,360.7666015625,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.149214565753937,16.0059261322021,-1.60780000686646,-0.0234891343861818,2.00414514541626,9.33209228515625,-0.094405084848404,-0.0351925380527973,2.9359,639.010009765625,1.0,7.11111111111111,-0.00172985868994147,9.05129337310791,2.58502078056335,1.0,3.28299999237061,8.0,6.0,0.666666666666667,0.359751224517822,0.0,0.0,9.14285714285714,11.1331796646118,1.0,17.07,6.33209180831909,0.850785434246063,-0.385162055492401,0.0546959191560745,124.097996711731,7.11111116409302,0.0,0.132302463054657,60.1675796508789,7.15088891983032,44.057 +InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,2.76034951210022,-91.1472625732422,0.0,52.6003112792969,85.8677749633789,0.454501152038574,84.3807983398438,-33.7344779968262,2.0,1.13289678096771,379.875885009766,0.103044092655182,77.0,3.94660615921021,5.0,2.00999999046326,227.988677978516,308.874603271484,0.333333343267441,0.0,0.116166800260544,0.0,0.0,0.0,0.383996814489365,18.9984035491943,0.54830002784729,-0.0490492470562458,5.65685415267944,9.914155960083,-0.246271014213562,-0.00414477195590734,1.8674,217.020004272461,6.0,3.2396694214876,-0.00657655717805028,4.59191751480103,0.300632894039154,7.0,0.902999997138977,6.0,0.0,0.111111111111111,0.286145031452179,2.0,0.0,2.0,6.4235200881958,1.0,12.03,4.74797058105469,0.616003155708313,-0.291520714759827,0.0176792647689581,117.081996917725,3.23966932296753,,0.267460703849792,142.120910644531,5.18736553192139,35.9467 +InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,4.02333450317383,-31.2349243164062,0.0,16.4480934143066,316.536987304688,0.52226310968399,142.742050170898,-12.4623098373413,9.0,1.51166725158691,358.569061279297,0.592561662197113,96.0,3.93580436706543,7.0,2.23000001907349,357.761688232422,339.699645996094,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.103323571383953,15.9979429244995,-2.12540006637573,-0.0336307436227798,0.0,8.33209228515625,-0.0782856866717339,-0.00744553282856941,2.3392,604.010009765625,0.0,8.0,-0.000603174732532352,10.9637517929077,4.51732492446899,0.0,3.12700009346008,8.0,6.0,0.75,0.424685388803482,0.0,0.0,8.0,12.1876277923584,1.0,20.23,5.33209180831909,0.896676421165466,-0.421719342470169,0.0379880927503109,112.086997032166,8.0,0.0,0.0624313876032829,41.2246971130371,6.3969612121582,40.4618 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,3.11790370941162,-227.902084350586,,90.6324691772461,-85.9510955810547,0.264708876609802,57.5464401245117,-87.7286529541016,3.0,1.35291695594788,447.053955078125,0.125000029802322,98.0,3.6015739440918,4.0,1.89999997615814,149.494522094727,329.275024414062,1.0,0.0,0.36079615354538,0.0,0.0,0.0,0.611642181873322,19.0012531280518,2.14499998092651,-0.192348569631577,5.67623996734619,13.9115409851074,-0.592045485973358,0.0727537870407104,2.57708,124.040000915527,4.0,3.80622837370242,0.00242996960878372,3.59917831420898,4.60102510452271,8.0,1.75899994373322,5.0,0.0,0.0833333333333333,0.187707841396332,2.0,0.0,2.49307479224377,6.16709041595459,1.0,23.79,19.7346210479736,0.388357847929001,-0.256286203861237,0.0233043320477009,167.088994979858,3.80622839927673,,0.393085211515427,235.445617675781,5.89050817489624,36.159 +InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,3.94268751144409,-46.1529579162598,,37.0333137512207,230.615737915039,0.119644358754158,131.78857421875,-18.9632987976074,2.0,1.8078898191452,543.285034179688,0.461626708507538,90.0,5.55825710296631,5.0,2.55999994277954,320.747589111328,410.879425048828,0.5,0.0,0.0024793182965368,0.0,0.0,0.0,0.21936322748661,12.1101551055908,1.62600004673004,-0.000390237284591421,7.41257619857788,10.0,-0.112327255308628,-0.000219105917494744,2.8114,486.0,4.0,4.0,-0.00111130869481713,5.7141056060791,2.64387607574463,6.0,3.79399991035461,6.0,0.0,0.2,0.250660091638565,2.0,0.0,2.28571428571429,8.55985832214355,0.0,0.0,7.0,0.780636787414551,-0.156960904598236,0.0783624351024628,120.109996795654,4.0,,0.254090785980225,90.1318359375,6.72361469268799,45.198 +InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,3.43887400627136,-130.642578125,0.0,121.761093139648,-127.071792602539,0.279885351657867,66.6097564697266,-56.701114654541,0.0,1.85577392578125,593.140625,0.289224833250046,67.0,6.24842214584351,4.0,1.78999996185303,153.47265625,434.017120361328,1.65096366405487,0.0,0.0826748162508011,0.0,0.0,0.0,0.646390318870544,34.9710578918457,2.50950002670288,-0.0155770406126976,5.85380077362061,14.8552122116089,-0.301007896661758,-0.0213967654854059,3.6468,72.0299987792969,6.0,2.72222222222222,-0.00940181501209736,2.66464066505432,6.2975902557373,6.0,2.54699993133545,5.0,0.0,0.0,0.159795999526978,3.0,0.0,1.70414201183432,4.87676906585693,0.0,0.0,17.5679664611816,0.353609681129456,-0.178206905722618,7.60535079358249e-10,178.424995422363,2.72222232818604,,0.453605353832245,280.544464111328,6.6337308883667,41.472 +InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,4.18095970153809,-52.0958061218262,1.0,30.2516822814941,216.919189453125,0.423399031162262,112.091934204102,-19.6549415588379,5.0,1.88478338718414,606.977294921875,0.516423761844635,101.0,5.67410945892334,5.0,2.45000004768372,297.101867675781,372.012542724609,0.0,0.0,0.0776544511318207,0.0,0.0,0.0,0.212525740265846,14.0030794143677,1.67519998550415,-0.0440445952117443,4.02643537521362,11.498556137085,-0.138080954551697,-0.00365963554941118,2.5328,566.010009765625,6.0,4.79289940828402,0.00728225754573941,4.74586057662964,2.80629515647888,7.0,2.40700006484985,6.0,0.0,0.272727272727273,0.198692575097084,1.0,0.0,2.5,7.93281555175781,1.0,3.24,10.1661853790283,0.787474274635315,-0.275125682353973,0.0851375609636307,134.116996765137,4.79289960861206,,0.316605687141418,80.1826705932617,7.24817848205566,50.003 +InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,2.66068363189697,-66.0221786499023,,39.9751777648926,117.376739501953,0.50793445110321,80.7600402832031,-22.9407081604004,2.0,1.06246423721313,367.6083984375,0.103639535605907,60.0,5.28008937835693,4.0,2.11999988555908,232.423233032227,328.090026855469,0.0,0.0,0.0523485392332077,0.0,0.0,0.0,0.331097900867462,14.003077507019,0.638499975204468,-0.0301160998642445,3.04182171821594,8.33237075805664,-0.19000843167305,0.00124404509551823,1.7283,233.009994506836,6.0,3.11111111111111,0.00247051776386797,4.49571084976196,0.407682240009308,7.0,0.998000025749207,5.0,0.0,0.125,0.284308105707169,1.0,0.0,1.8,6.31055974960327,1.0,12.03,3.16618514060974,0.668902099132538,-0.29151451587677,0.0179973058402538,98.0839977264404,3.11111116409302,,0.269591897726059,115.046501159668,4.88675117492676,35.9887 +InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,2.11535501480103,-59.9922981262207,0.0,28.4999408721924,91.9671936035156,0.491292715072632,55.0893173217773,-17.3448581695557,7.0,0.497890949249268,206.188735961914,0.445142358541489,38.0,3.97800970077515,3.0,1.78999996185303,190.542633056641,207.839385986328,0.5,2.0,0.254677981138229,0.0,0.0,0.0,0.340952187776566,16.0060234069824,-0.47299998998642,-0.0295709408819675,2.0,6.66418409347534,-0.207501038908958,-0.0769086703658104,0.5545,154.020004272461,2.0,3.06122448979592,-0.0708061456680298,3.66941618919373,0.223728999495506,1.0,0.231000006198883,4.0,0.0,0.333333333333333,0.287684917449951,0.0,0.0,6.0,5.11835479736328,2.0,34.14,5.43865299224854,0.659047842025757,-0.383721083402634,0.131068304181099,92.0529975891113,3.06122446060181,0.0,0.152018457651138,98.575439453125,4.52360343933105,25.979 +InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,2.69879746437073,-144.480911254883,,77.8258819580078,-36.1609268188477,0.43228867650032,64.1982421875,-54.4492073059082,2.0,1.10390663146973,397.485626220703,0.237133964896202,88.0,3.50417947769165,5.0,1.67999994754791,170.349975585938,355.537322998047,0.333333343267441,0.0,0.0728546679019928,0.0,0.0,0.0,0.547976493835449,16.0168724060059,-0.796500027179718,-0.00299472757615149,5.65685415267944,11.439302444458,-0.383379966020584,-0.0114830313250422,1.7002,166.039993286133,6.0,3.40828402366864,-0.00538881402462721,4.58269453048706,0.634412229061127,10.0,1.65299999713898,6.0,0.0,0.1,0.290367394685745,2.0,0.0,2.28571428571429,6.3605260848999,1.0,71.84,7.66073846817017,0.452023506164551,-0.32289645075798,0.00100348214618862,132.077997207642,3.40828394889832,,0.278506636619568,206.51091003418,5.15046167373657,39.6764 +InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,3.11535501480103,-41.0055122375488,0.0,26.3788032531738,252.692398071289,0.546405911445618,124.548042297363,-15.9303560256958,7.0,1.05767750740051,266.808227539062,0.361950933933258,54.0,4.71817922592163,5.0,2.00999999046326,320.592712402344,349.556945800781,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.1747787296772,14.0090990066528,-1.83899998664856,-0.0120891109108925,0.0,6.16618537902832,-0.105550184845924,-0.00252518872730434,0.8086,399.010009765625,0.0,6.0,-0.000196016044355929,6.34557676315308,3.38192105293274,0.0,1.92200005054474,6.0,4.0,0.666666666666667,0.361835062503815,0.0,0.0,6.0,7.7785382270813,1.0,27.64,3.16618514060974,0.825221240520477,-0.363881945610046,0.0774695724248886,86.072998046875,6.0,0.0,0.10675036162138,67.9003219604492,5.11288404464722,34.0311 +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%2Fs1,8.81054210662842,-491.623077392578,0.0,273.57421875,123.543769836426,0.229145035147667,372.908538818359,-395.285339355469,2.0,7.42953157424927,1986.7763671875,0.490684509277344,352.0,4.91467428207397,9.0,3.44000005722046,463.792633056641,720.176147460938,2.40685200691223,2.0,0.194829627871513,2.0,0.0,0.0,0.423173248767853,15.9982643127441,1.96809995174408,-0.0969144254922867,12.8106775283813,24.6641845703125,-0.611439943313599,0.0143301393836737,3.8715,2454.02001953125,2.0,5.52268244575937,-0.00477427337318659,19.2808856964111,3.8734176158905,3.0,6.31599998474121,10.0,10.0,0.0833333333333333,0.354460477828979,0.0,2.0,2.51239669421488,23.9232597351074,2.0,40.13,41.9925537109375,0.576826751232147,-0.350782364606857,0.0882728919386864,272.217992782593,5.52268266677856,0.0,0.105779826641083,340.248870849609,14.3217172622681,87.5935 +InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,4.21500062942505,-379.287963867188,0.0,131.108444213867,-206.506881713867,0.293390810489655,44.5564613342285,-158.968688964844,0.0,3.00033211708069,879.179260253906,0.257177621126175,102.0,5.81106233596802,4.0,1.46000003814697,106.308547973633,306.277587890625,9.1254653930664,0.0,0.26345294713974,0.0,0.0,0.0,0.746355354785919,34.9720077514648,1.75199997425079,-0.0026102380361408,0.0,20.471134185791,-0.904954135417938,-0.131546303629875,3.7114,64.0599975585938,6.0,3.39506172839506,-0.06011813133955,3.10261416435242,3.06950402259827,8.0,3.39100003242493,5.0,0.0,0.0,0.135397985577583,6.0,0.0,1.5625,6.03781223297119,0.0,40.46,47.624584197998,0.253644645214081,-0.356735676527023,2.01161975965647e-09,245.875993728638,3.3950617313385,0.0,0.486136019229889,312.8154296875,8.4300012588501,49.8116 +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-1,6.38555717468262,,0.0,,,,,,8.0,4.84381055831909,916.628662109375,,-2064771072.0,2.34299731254578,6.0,2.67000007629395,,,0.0,0.0,0.111471682786942,0.0,0.0,0.0,,34.9688529968262,,-0.0701149702072144,4.73470640182495,14.664740562439,,0.000750403909478337,3.0631,1086.02001953125,0.0,5.77777777777778,0.0113037824630737,,,6.0,4.56099987030029,7.0,0.0,0.357142857142857,,1.0,0.0,3.27272727272727,,0.0,0.0,15.3323707580566,,-0.343211859464645,,170.149995803833,7.30246925354004,0.0,,,10.9222850799561,62.0294 +InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,3.13299322128296,-16.8242282867432,0.0,14.2896337509155,197.427658081055,0.243879184126854,72.4277801513672,-4.95436859130859,0.0,2.16918921470642,382.605682373047,0.422759681940079,40.0,7.01949977874756,2.0,2.23000001907349,245.952926635742,294.478210449219,0.5,0.0,0.00297404243610799,2.0,0.0,0.0,0.164783909916878,12.1001043319702,0.429199993610382,0.00018538095173426,7.57858276367188,8.0,-0.0571323372423649,-0.00139288359787315,1.9725,282.0,2.0,1.2396694214876,-0.000279518630122766,1.54573917388916,0.184212639927864,2.0,2.99699997901917,3.0,3.0,0.0,0.0363049618899822,0.0,0.0,0.489795918367347,4.0491943359375,0.0,0.0,0.0,0.835216104984283,-0.131820812821388,0.278096348047256,84.076997756958,1.23966944217682,0.0,0.340163677930832,48.5252685546875,4.43072128295898,29.971 +InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,4.14626455307007,-42.8350639343262,0.0,47.3133277893066,224.360137939453,0.405542314052582,145.944519042969,-18.8307666778564,7.0,2.09077024459839,382.405700683594,0.621598184108734,54.0,5.5175576210022,5.0,2.00999999046326,331.985565185547,439.611022949219,0.0,0.0,0.0265687238425016,0.0,0.0,0.0,0.244819700717926,31.9720706939697,0.140400007367134,-0.0147826205939054,0.0,9.33957004547119,-0.097438558936119,0.000153306478750892,2.5396,358.010009765625,0.0,6.0,0.0010801957687363,6.28510141372681,0.0197121594101191,0.0,2.74300003051758,6.0,2.0,0.666666666666667,0.338796108961105,0.0,0.0,6.0,8.00587177276611,0.0,25.3,3.0,0.755180299282074,-0.166103795170784,0.0938472747802734,104.132999420166,6.0,0.0,0.121091246604919,107.625434875488,6.05317211151123,37.907 +InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,1.31649661064148,-39.688850402832,0.0,21.2587947845459,177.897384643555,0.545291900634766,77.0320739746094,-12.4429998397827,5.0,0.287457466125488,96.6699295043945,0.363599747419357,19.0,3.37969017028809,2.0,1.57000005245209,245.70556640625,238.755416870117,0.0,1.0,0.279182076454163,0.0,0.0,0.5,0.216284543275833,16.0060234069824,0.0210999995470047,-0.17918872833252,0.0,4.99627590179443,-0.12659364938736,0.0687391087412834,0.1793,80.0199966430664,0.0,2.25,-0.0291414204984903,3.37450838088989,0.000445209996541962,3.0,0.24099999666214,3.0,0.0,0.25,0.348168820142746,0.0,1.0,4.0,4.23104858398438,2.0,26.3,0.0,0.783715426921844,-0.339917063713074,0.0682346299290657,68.0309982299805,2.25,1.0,0.134206965565681,67.8081741333008,3.31649661064148,17.69 +InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,3.38429045677185,-67.5444641113281,,37.2721290588379,169.627792358398,0.535645842552185,100.155166625977,-25.0395355224609,0.0,1.9035667181015,540.327697753906,0.272726088762283,76.0,5.38011932373047,4.0,2.33999991416931,270.169830322266,330.939056396484,3.96540641784668,0.0,0.0553658790886402,0.0,0.0,0.0,0.271213442087173,15.9949169158936,2.17950010299683,-0.0235875025391579,4.29827976226807,10.3320922851562,-0.182202056050301,0.00337889976799488,2.3174,394.010009765625,3.0,2.93877551020408,-0.00384702370502055,4.83918333053589,4.75022029876709,7.0,1.70000004768372,5.0,0.0,0.0,0.224888488650322,4.0,0.0,1.55017301038062,7.6426100730896,0.0,20.23,6.66418409347534,0.728786587715149,-0.35987377166748,0.0280603505671024,124.097996711731,2.93877553939819,,0.338755011558533,100.542045593262,6.6019139289856,42.3178 +InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,1.88602602481842,-98.6096725463867,0.0,53.1452140808105,49.8489265441895,0.600044727325439,70.6869506835938,-34.7005386352539,6.0,0.413262367248535,175.262023925781,0.301511943340302,31.0,4.29760646820068,3.0,1.89999997615814,200.873428344727,304.5205078125,0.0,0.0,0.096297264099121,0.0,0.0,0.0,0.429171323776245,15.9979419708252,0.367900013923645,-0.0196815580129623,1.41421353816986,5.33209180831909,-0.280222356319427,-0.0427490584552288,0.3905,139.009994506836,0.0,3.2,0.0116288773715496,2.41937899589539,0.135350406169891,2.0,0.386999994516373,4.0,0.0,0.2,0.171723172068596,0.0,0.0,5.33333333333333,4.30266714096069,1.0,20.23,2.33209204673767,0.570828676223755,-0.417025774717331,0.181583851575851,76.0539979934692,3.20000004768372,0.0,0.256118595600128,151.024505615234,3.80902099609375,25.1308 +InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,2.26174092292786,-38.393741607666,0.0,24.2346744537354,133.317169189453,0.643676042556763,63.7880439758301,-11.3908939361572,6.0,0.876258373260498,192.821578979492,0.504308342933655,29.0,3.60753273963928,3.0,1.89999997615814,215.001693725586,244.02880859375,0.0,0.0,0.130912289023399,1.0,0.0,0.0,0.275322943925858,16.0059242248535,-0.134299993515015,-0.0452584512531757,2.0,5.33209180831909,-0.129408568143845,-0.0154173374176025,1.2314,195.009994506836,0.0,3.2,-0.00464056432247162,1.99889945983887,0.0180364903062582,1.0,1.44900000095367,4.0,3.0,0.4,0.115374282002449,0.0,1.0,3.0,4.10312032699585,1.0,17.07,1.33209192752838,0.72467702627182,-0.388802200555801,0.204387307167053,76.0539979934692,3.20000004768372,0.0,0.308447003364563,81.6845245361328,4.27005577087402,25.519 +InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,6.09103918075562,-202.965744018555,,93.2318649291992,12.1056365966797,0.28859880566597,98.5330429077148,-88.8806686401367,3.0,3.27039837837219,1110.07092285156,0.246085867285728,126.0,3.53175282478333,6.0,1.67999994754791,225.007675170898,362.117889404297,1.31037068367004,1.0,0.207957476377487,0.0,0.0,0.0,0.486177921295166,16.0169315338135,-0.681400001049042,-0.0715242400765419,7.06555128097534,13.7713947296143,-0.463487654924393,-0.011150180362165,1.2169,192.050003051758,5.0,4.296875,0.00520370295271277,5.92461013793945,0.464305967092514,12.0,1.19200003147125,7.0,0.0,0.166666666666667,0.323782712221146,2.0,1.0,2.77777777777778,7.74414730072021,2.0,88.91,12.4911079406738,0.513822078704834,-0.28025895357132,0.00471309572458267,160.087996482849,4.296875,,0.230243295431137,212.902038574219,10.6138029098511,43.7819 +InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,3.17070245742798,-53.5385398864746,,28.5571918487549,177.919219970703,0.469004660844803,89.7553329467773,-18.4154319763184,2.0,1.38796746730804,453.406677246094,0.34594663977623,77.0,5.48162984848022,5.0,2.23000001907349,260.942565917969,322.141632080078,0.333333343267441,0.0,0.0165899656713009,0.0,0.0,0.0,0.24137082695961,14.0030784606934,0.317999988794327,-0.00550119625404477,6.59753942489624,9.16618537902832,-0.155650734901428,-0.00389638892374933,1.8312,328.010009765625,5.0,3.2396694214876,-0.000302788190310821,5.68394899368286,0.101124003529549,7.0,1.39100003242493,6.0,0.0,0.111111111111111,0.312818497419357,2.0,0.0,2.0,7.57430982589722,1.0,26.02,4.16618537902832,0.758629202842712,-0.302470207214355,0.0579894222319126,110.094997406006,3.23966932296753,,0.191585898399353,83.0233306884766,5.59385824203491,40.2324 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,2.67316436767578,-55.9762229919434,0.0,31.0347881317139,213.226486206055,0.580548107624054,111.549949645996,-21.1368427276611,7.0,0.698135018348694,251.791549682617,0.362740844488144,54.0,3.94857621192932,5.0,2.00999999046326,295.415222167969,323.692901611328,0.0,0.0,0.0898816660046577,2.0,0.0,0.0,0.217658549547195,15.9979429244995,-0.505599975585938,-0.0312512777745724,0.0,6.33209180831909,-0.148240566253662,-0.0216246005147696,1.335,282.010009765625,2.0,6.0,0.00188035704195499,4.95228099822998,0.255631357431412,2.0,1.47300004959106,6.0,1.0,0.5,0.310527950525284,0.0,0.0,6.0,6.62627220153809,1.0,20.23,3.33209204673767,0.782341420650482,-0.421240419149399,0.103399440646172,88.0649976730347,6.0,0.0,0.149229943752289,82.1887283325195,4.7232346534729,31.1338 +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%2C1-2H3,11.1060810089111,-273.644500732422,,152.3701171875,210.390670776367,0.268412441015244,292.734741210938,-182.565155029297,11.0,9.15103435516357,1418.84057617188,0.401224613189697,307.0,5.31878805160522,10.0,1.89999997615814,438.776245117188,662.206481933594,0.333333343267441,0.0,0.341792225837708,0.0,0.0,0.0,0.342324107885361,34.9688529968262,3.98539996147156,-0.258440911769867,5.51069116592407,42.2656745910645,-0.410162150859833,0.201358571648598,6.0709,850.070007324219,6.0,8.22684310018904,-0.194342568516731,9.50946426391602,15.8834133148193,6.0,4.23000001907349,11.0,0.0,0.444444444444444,0.210801616311073,2.0,0.0,6.144,15.4775886535645,2.0,110.96,46.1238098144531,0.657675921916962,-0.322603493928909,0.153208449482918,326.746999740601,8.22684288024902,,0.232389405369759,228.385559082031,14.3969869613647,87.53 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.13429045677185,-113.745750427246,,72.9786605834961,12.4925680160522,0.595431268215179,77.8300323486328,-44.1721305847168,0.0,0.756193578243256,270.770050048828,0.221148177981377,45.0,4.59418439865112,3.0,2.00999999046326,200.416763305664,305.873657226562,0.0,0.0,0.0549920089542866,0.0,0.0,0.0,0.483915477991104,15.9949159622192,0.840300023555756,-0.0175801925361156,3.04182171821594,7.33209180831909,-0.292901754379272,-0.00918847601860762,1.3922,127.01000213623,6.0,2.34375,-0.000699272553902119,2.68030834197998,0.706104099750519,7.0,0.94599997997284,4.0,0.0,0.0,0.188567847013474,1.0,0.0,1.5,4.58362674713135,0.0,20.23,1.33209192752838,0.516084551811218,-0.360415607690811,2.03196215409207e-09,88.0649976730347,2.34375,,0.415242850780487,187.924194335938,3.83396482467651,28.1068 +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,6.02148389816284,-176.62174987793,0.0,90.9820938110352,282.347442626953,0.336263597011566,257.708282470703,-104.295166015625,16.0,2.67428755760193,919.804077148438,0.383843272924423,254.0,5.62172222137451,10.0,3.0,436.423767089844,546.841674804688,0.25,2.0,0.0848287791013718,3.0,0.0,0.0,0.26092517375946,15.9949188232422,3.7014000415802,-0.022271515801549,4.95931768417358,15.3320922851562,-0.299105376005173,-0.0212020892649889,4.3963,1441.01000976562,3.0,8.14404432132964,-0.00853828620165586,9.82957077026367,13.7003622055054,2.0,4.28999996185303,11.0,0.0,0.466666666666667,0.286101192235947,0.0,1.0,9.953125,13.7514667510986,1.0,20.23,13.3320922851562,0.73907482624054,-0.385509252548218,0.0913789868354797,196.163994789124,8.14404392242432,0.0,0.193819418549538,154.07633972168,11.2147979736328,72.4768 +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,,-237.797988891602,0.0,95.1601943969727,120.063659667969,0.237717106938362,155.24006652832,-118.994132995605,4.0,,,0.433602780103683,255.0,,8.0,2.23000001907349,310.231872558594,482.338043212891,0.25,0.0,0.350620776414871,0.0,1.0,0.0,0.380032330751419,,2.97769999504089,-0.186299592256546,7.61336517333984,27.8375396728516,-0.475215703248978,0.0318580716848373,1.5718,884.049987792969,5.0,5.76,-0.125697672367096,7.4999794960022,8.86669731140137,6.0,3.79500007629395,9.0,0.0,0.166666666666667,0.253697276115417,1.0,0.0,4.0,11.1673917770386,4.0,87.18,24.3286151885986,0.619967639446259,,0.118562385439873,238.202996253967,5.76000022888184,,0.209841266274452,190.168212890625,,62.0055 +InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,1.95710682868958,-31.7899684906006,0.0,25.1548881530762,135.160537719727,0.250435680150986,65.951530456543,-9.59543323516846,6.0,0.728553414344788,265.777587890625,0.301774501800537,24.0,5.8886251449585,2.0,2.11999988555908,218.499465942383,301.838409423828,1.0,2.0,0.00322314188815653,0.0,0.0,0.0,0.27610445022583,12.1100749969482,2.30780005455017,-0.000661304569803178,0.0,5.0,-0.105321153998375,-0.00161157094407827,2.1386,195.0,0.0,2.22222222222222,0.000661304569803178,2.71759939193726,5.32594060897827,4.0,2.74000000953674,3.0,0.0,0.2,0.159190759062767,0.0,2.0,3.0,4.98104953765869,0.0,0.0,0.0,0.72389554977417,-0.157858908176422,0.0817096680402756,72.0659980773926,2.22222232818604,0.0,0.372702658176422,83.3389282226562,4.41421365737915,29.628 +InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,2.20517730712891,-43.328498840332,0.0,18.478645324707,175.41731262207,0.51909738779068,70.9309387207031,-12.9558429718018,0.0,0.901708245277405,207.107940673828,0.361479014158249,29.0,5.24761152267456,2.0,1.67999994754791,237.215835571289,261.116821289062,0.0,0.0,0.239799708127975,0.0,1.0,0.0,0.206674098968506,15.9949159622192,-0.556500017642975,-0.177006289362907,1.41421353816986,6.99655437469482,-0.144904404878616,0.0592698305845261,0.983,195.020004272461,0.0,1.63265306122449,-0.00216339901089668,2.38400149345398,0.30969226360321,0.0,0.0209999997168779,3.0,0.0,0.0,0.193093702197075,0.0,0.0,0.979591836734694,4.03526639938354,2.0,26.03,0.0,0.793325901031494,-0.36397385597229,0.128551125526428,78.0499982833862,1.63265311717987,1.0,0.280657261610031,61.7985229492188,3.8998122215271,21.24 +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%2C1-4H3,6.24940156936646,-137.094848632812,0.0,46.3505439758301,468.037658691406,0.209955886006355,335.612670898438,-84.7289657592773,7.0,2.75565338134766,978.4990234375,0.405370086431503,347.0,4.34490728378296,11.0,2.45000004768372,543.03466796875,562.784423828125,3.53277564048767,0.0,0.708250761032104,0.0,0.0,0.0,0.121348194777966,15.9992923736572,-1.01339995861053,-0.404155343770981,7.54479265213013,21.989107131958,-0.221824944019318,-0.0678271874785423,0.812299999999999,1422.05004882812,5.0,9.8336483931947,0.195240318775177,16.0365314483643,1.02697956562042,9.0,1.1710000038147,12.0,0.0,0.473684210526316,0.327348321676254,4.0,0.0,5.47919143876338,20.8321361541748,2.0,53.53,29.649133682251,0.878651797771454,-0.383938848972321,0.0465425327420235,246.156993865967,9.83364868164062,,0.183659732341766,74.9970321655273,12.1161212921143,75.2214 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,2.93449974060059,-136.549057006836,,70.0703811645508,-18.904125213623,0.4180548787117,63.169979095459,-49.8432769775391,2.0,1.23998939990997,428.495727539062,0.169334128499031,113.0,3.51416921615601,6.0,1.78999996185303,173.058456420898,317.347412109375,0.333333343267441,0.0,0.194561034440994,1.0,0.0,0.0,0.525894582271576,16.0169315338135,-0.238999992609024,-0.0550956837832928,6.59753942489624,12.6052093505859,-0.374085426330566,-0.0229310318827629,1.9305,146.039993286133,5.0,4.13265306122449,0.00309319095686078,4.81484127044678,0.0571210011839867,11.0,2.33400011062622,7.0,0.0,0.181818181818182,0.29581806063652,2.0,1.0,2.5,6.61599731445312,1.0,62.89,10.1587371826172,0.474105417728424,-0.302195161581039,1.1511381217133e-06,146.080996513367,4.13265323638916,,0.272241443395615,191.962585449219,5.55870962142944,40.6515 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.97134375572205,-41.4140090942383,,31.310245513916,145.960220336914,0.139904662966728,80.0092620849609,-13.8176097869873,2.0,1.25107300281525,380.579162597656,0.33853006362915,60.0,5.44758939743042,4.0,2.33999991416931,239.803009033203,333.645782470703,0.0,0.0,0.00121357454918325,0.0,0.0,0.0,0.281264692544937,12.1500825881958,1.51470005512238,-0.000279268540907651,3.96540641784668,8.0,-0.124125681817532,-0.000278649618849158,2.249,268.0,5.0,3.11111111111111,-4.63812102680095e-05,4.30050945281982,2.2943160533905,6.0,2.93799996376038,5.0,0.0,0.125,0.264329940080643,1.0,0.0,1.8,6.27103662490845,0.0,0.0,3.0,0.718735337257385,-0.210048526525497,0.0705824196338654,96.0879974365234,3.11111116409302,,0.243644326925278,93.8427734375,5.09385824203491,35.82 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,2.67316436767578,-55.9762229919434,0.0,31.0347881317139,213.226486206055,0.580548107624054,111.549949645996,-21.1368427276611,7.0,0.698135018348694,251.791549682617,0.362740844488144,54.0,3.94857621192932,5.0,2.00999999046326,295.415222167969,323.692901611328,0.0,0.0,0.0898816660046577,2.0,0.0,0.0,0.217658549547195,15.9979429244995,-0.505599975585938,-0.0312512777745724,0.0,6.33209180831909,-0.148240566253662,-0.0216246005147696,1.335,282.010009765625,2.0,6.0,0.00188035704195499,4.95228099822998,0.255631357431412,2.0,1.47300004959106,6.0,1.0,0.5,0.310527950525284,0.0,0.0,6.0,6.62627220153809,1.0,20.23,3.33209204673767,0.782341420650482,-0.421240419149399,0.103399440646172,88.0649976730347,6.0,0.0,0.149229943752289,82.1887283325195,4.7232346534729,31.1338 +InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,3.75046706199646,,1.0,,,,,,3.0,1.76845729351044,409.889038085938,,-1179869184.0,2.72999811172485,4.0,1.78999996185303,,,0.0,0.0,0.141942262649536,0.0,1.0,0.0,,34.9698524475098,0.227899998426437,-0.0716133192181587,0.0,10.4502935409546,,-0.044579342007637,1.4731,369.029998779297,0.0,3.11111111111111,0.0684031695127487,,0.0519384108483791,0.0,1.84599995613098,5.0,0.0,0.25,,0.0,0.0,1.8,,1.0,4.44,7.90347480773926,,-0.331501364707947,,121.525997161865,4.83950614929199,0.0,,,7.04849243164062,35.1369 +InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,1.65204572677612,-73.7545928955078,0.0,32.990795135498,143.786346435547,0.517098367214203,81.6816177368164,-24.9757518768311,5.0,0.34111151099205,135.562606811523,0.490241765975952,19.0,4.22549486160278,2.0,1.57000005245209,241.209747314453,235.03759765625,0.0,0.0,0.11703085154295,0.0,0.0,0.0,0.287696003913879,15.9949159622192,-1.19770002365112,-0.0255871210247278,1.0,4.49827718734741,-0.217800870537758,-0.0567383207380772,-1.3909,149.020004272461,0.0,2.25,0.0238100159913301,1.73761582374573,1.43448531627655,0.0,-0.814999997615814,3.0,0.0,0.25,0.127573758363724,0.0,0.0,4.0,3.4515426158905,2.0,47.87,0.0,0.712303996086121,-0.391493380069733,0.238431707024574,66.0389986038208,2.25,0.0,0.258136630058289,97.4234085083008,3.30902099609375,21.5699 +InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,2.91068363189697,-36.6826210021973,0.0,30.9040203094482,219.241500854492,0.1672582924366,114.506912231445,-13.9881048202515,8.0,0.75,387.452789306641,0.363630950450897,56.0,5.97317028045654,4.0,2.33999991416931,300.28466796875,381.327850341797,0.333333343267441,2.0,0.00670999940484762,2.0,0.0,0.0,0.212528854608536,12.1101140975952,3.11240005493164,-0.00372301391325891,2.82842707633972,7.0,-0.096197061240673,0.00121886190026999,2.9188,385.0,2.0,3.9375,0.000971426081378013,6.24927616119385,9.68703365325928,4.0,3.12800002098083,5.0,0.0,0.142857142857143,0.306108683347702,0.0,0.0,7.2,8.42813110351562,0.0,0.0,4.0,0.787471115589142,-0.170885667204857,0.0338916592299938,96.0879974365234,3.9375,0.0,0.224630087614059,81.0431747436523,6.154700756073,38.862 +InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,3.23580765724182,-239.373458862305,0.0,105.274108886719,-61.5117721557617,0.366105407476425,78.8776168823242,-102.722099304199,0.0,1.73962295055389,558.199890136719,0.205701306462288,80.0,5.07373285293579,4.0,1.67999994754791,183.808624267578,261.254241943359,3.30192732810974,0.0,0.181664764881134,0.0,0.0,0.0,0.571670472621918,34.9698524475098,1.01460003852844,-0.0240414384752512,5.65685415267944,14.5676584243774,-0.55781227350235,-0.0577391237020493,2.4046,106.040000915527,6.0,2.93877551020408,-0.0239803940057755,3.18833446502686,1.02941310405731,8.0,2.23699998855591,5.0,0.0,0.0,0.182440966367722,4.0,0.0,1.75,5.52965879440308,0.0,40.46,16.4316291809082,0.428329527378082,-0.382145196199417,9.90589277272136e-10,174.969995498657,2.93877553939819,,0.423412054777145,245.320404052734,6.31691455841064,39.7916 +InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,3.63202738761902,-53.9006233215332,,31.621524810791,204.381088256836,0.453236699104309,107.986907958984,-20.1395435333252,3.0,1.39897406101227,519.255737304688,0.405632793903351,92.0,5.24283885955811,5.0,2.33999991416931,289.011596679688,362.538543701172,0.5,0.0,0.0506902299821377,0.0,0.0,0.0,0.226501539349556,14.0030784606934,1.33529996871948,-0.025633567944169,5.67623996734619,10.3323707580566,-0.144257351756096,-0.00412892922759056,2.4268,439.010009765625,5.0,4.0,0.0080105010420084,5.66964769363403,1.78302609920502,7.0,1.81299996376038,6.0,0.0,0.2,0.252916663885117,2.0,0.0,2.6508875739645,8.45515060424805,1.0,12.03,7.33237028121948,0.773498475551605,-0.288695514202118,0.0603358447551727,122.105997085571,4.0,,0.26910862326622,84.6305160522461,6.51650762557983,45.3427 +InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,7.01516723632812,-145.189422607422,0.0,48.5837211608887,329.053009033203,0.204458981752396,218.703598022461,-75.0626907348633,18.0,2.62245202064514,746.705932617188,0.444920510053635,388.0,4.19155120849609,14.0,2.55999994277954,423.025695800781,433.718231201172,0.111111111938953,2.0,0.53695148229599,0.0,0.0,0.852802872657776,0.181765899062157,15.9979286193848,-1.13520002365112,-0.333634793758392,5.08435297012329,18.9925518035889,-0.28083148598671,0.117190361022949,3.2334,1543.0400390625,0.0,13.4320987654321,-0.0435490682721138,5.24142074584961,1.28867900371552,3.0,3.76999998092651,15.0,6.0,0.764705882352941,0.078420102596283,0.0,2.0,13.2871972318339,11.9696254730225,4.0,52.6,17.9925518035889,0.818234086036682,-0.31689265370369,0.147543668746948,232.149993896484,13.4320983886719,2.0,0.414562851190567,93.9726791381836,11.7040605545044,70.202 +InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,1.15432035923004,-65.5753402709961,0.0,35.8978309631348,35.4303894042969,0.5,46.0396842956543,-18.7707633972168,5.0,0.15811388194561,88.4239807128906,0.28571429848671,24.0,3.47409510612488,3.0,1.57000005245209,160.838836669922,160.838836669922,0.0,0.0,0.231628805398941,0.0,0.0,0.0,0.438112258911133,14.0499820709229,0.10419999808073,-0.0080125154927373,0.0,4.33237028121948,-0.229086324572563,-0.100561283528805,0.42366,16.0200004577637,0.0,4.0,-0.0751581862568855,1.74125981330872,0.0108576398342848,2.0,-0.657000005245209,4.0,0.0,0.0,0.236985296010971,0.0,0.0,4.0,2.68169260025024,2.0,47.58,1.35998809337616,0.561887741088867,-0.432044297456741,0.0852483808994293,64.0469989776611,4.0,0.0,0.26543790102005,125.40845489502,2.60153388977051,15.843 +InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,4.86395740509033,-31.8107719421387,0.0,19.4685249328613,251.538345336914,0.507873058319092,109.963691711426,-11.4444627761841,0.0,3.94280910491943,735.814514160156,0.373441427946091,101.0,4.95555973052979,4.0,2.45000004768372,305.652618408203,314.143768310547,5.29611921310425,1.0,0.117957569658756,0.0,0.0,0.0,0.15041483938694,15.9949169158936,-0.853399991989136,-0.025341572239995,13.6409406661987,13.3320922851562,-0.0884205102920532,-0.0262378212064505,2.0116,619.010009765625,1.0,2.025,-0.00696497270837426,1.83253133296967,0.728291571140289,2.0,1.84200000762939,5.0,7.0,0.0,0.0107143670320511,0.0,0.0,0.816326530612245,5.27166414260864,1.0,17.07,5.66418409347534,0.849585175514221,-0.298583328723907,0.31791615486145,136.108996391296,2.02500009536743,0.0,0.334464699029922,54.1142768859863,6.75318336486816,42.052 +InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,2.97706913948059,-112.31916809082,,82.414321899414,-55.9985694885254,0.252347499132156,61.1933250427246,-42.564022064209,3.0,1.25411629676819,441.793731689453,0.167884305119514,80.0,3.59323811531067,4.0,1.67999994754791,161.478713989258,378.955993652344,0.5,0.0,0.0840796306729317,0.0,0.0,0.0,0.573885321617126,34.9688529968262,0.697700023651123,-0.00257960730232298,5.11154460906982,13.2248544692993,-0.296391040086746,-0.00837613362818956,2.7714,106.040000915527,6.0,3.40828402366864,-0.0256409123539925,3.45138931274414,0.486785292625427,9.0,2.77900004386902,5.0,0.0,0.1,0.218366324901581,2.0,0.0,2.28571428571429,5.52674674987793,0.0,45.82,12.8885631561279,0.426114678382874,-0.275389701128006,1.16273895400809e-07,153.523996353149,3.40828394889832,,0.375511467456818,217.477279663086,5.70700454711914,40.274 +InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.18241095542908,-174.553451538086,,91.0134353637695,-65.7416687011719,0.397027879953384,65.0428695678711,-68.9555282592773,2.0,1.52217960357666,527.329528808594,0.230084508657455,99.0,3.64690613746643,5.0,1.57000005245209,164.648971557617,375.3359375,1.65096366405487,0.0,0.103906683623791,0.0,0.0,0.0,0.583208978176117,34.9688529968262,-0.0522000007331371,-0.00255766417831182,5.85380077362061,14.3910398483276,-0.441863149404526,-0.0188367776572704,2.3536,146.050003051758,6.0,3.6,-0.0094991372898221,4.64398241043091,0.00272484007291496,10.0,1.74899995326996,6.0,0.0,0.0909090909090909,0.279701441526413,3.0,0.0,2.21453287197232,6.57537698745728,1.0,71.84,14.0547485351562,0.416791051626205,-0.321188002824783,0.000910101400222629,167.530996322632,3.59999990463257,,0.292821317911148,230.390640258789,6.20700454711914,44.6864 +InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.03554916381836,-32.9748001098633,0.0,18.3302555084229,97.8869476318359,0.601848840713501,42.4661712646484,-8.13057422637939,4.0,0.115470051765442,73.0121459960938,0.222222208976746,14.0,3.32190942764282,2.0,1.46000003814697,172.228134155273,178.483627319336,0.0,0.0,0.0278645977377892,1.0,0.0,0.0,0.301502168178558,16.0009708404541,-0.140599995851517,0.0015789350727573,0.0,3.719651222229,-0.133734405040741,-0.0120510468259454,0.4663,52.0200004577637,0.0,3.0,-0.00346018653362989,2.85233473777771,0.0197683591395617,3.0,0.577000021934509,3.0,0.0,0.0,0.3549964427948,0.0,1.0,4.0,3.53597283363342,0.0,32.59,0.0,0.698497831821442,-0.332933604717255,0.0493548400700092,54.0279989242554,3.0,0.0,0.143983229994774,74.3411865234375,2.47177743911743,15.9525 +InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.05296468734741,-157.323822021484,,61.7641334533691,-15.277663230896,0.4108926653862,56.5099906921387,-54.1052398681641,2.0,1.35164141654968,493.759979248047,0.154726535081863,80.0,3.9761528968811,4.0,1.89999997615814,164.316192626953,248.675384521484,1.65096366405487,0.0,0.22220940887928,1.0,0.0,0.0,0.522211730480194,34.9688529968262,0.82099997997284,-0.068333700299263,7.48569059371948,12.6159210205078,-0.457456290721893,0.0103888707235456,1.8581,135.029998779297,5.0,3.40828402366864,-0.0687914490699768,3.28574848175049,0.674040973186493,9.0,1.35500001907349,5.0,0.0,0.1,0.172451049089432,3.0,1.0,1.99111111111111,5.83336544036865,1.0,37.3,12.674220085144,0.477788299322128,-0.385816127061844,2.44106900026964e-07,151.527996063232,3.40828394889832,,0.436731696128845,179.593856811523,5.79875659942627,38.5043 +InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,5.11535501480103,-25.6030769348145,0.0,15.0493154525757,416.976440429688,0.404318630695343,215.080688476562,-12.2822742462158,11.0,2.05767750740051,497.798522949219,0.595378518104553,150.0,4.75523328781128,9.0,2.45000004768372,448.347564697266,460.015014648438,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.0653948411345482,14.0091018676758,-2.9909999370575,-0.0120891109108925,0.0,10.1661853790283,-0.0533710233867168,-0.00252518872730434,2.369,979.010009765625,0.0,10.0,-0.000196016044355929,17.0736179351807,8.94608116149902,0.0,4.19799995422363,10.0,8.0,0.8,0.448068857192993,0.0,0.0,10.0,18.3437690734863,1.0,27.64,7.16618537902832,0.934605181217194,-0.363887339830399,0.0256592724472284,134.116996765137,10.0,0.0,0.0435822531580925,31.3711261749268,7.94131135940552,52.4991 +InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,3.45090413093567,-78.95068359375,0.0,37.4623870849609,190.625839233398,0.46796640753746,110.883178710938,-30.4083728790283,9.0,1.27350127696991,348.017974853516,0.344465553760529,85.0,4.42643976211548,6.0,2.23000001907349,287.891204833984,338.270904541016,0.0,0.0,0.094791166484356,0.0,0.0,0.0,0.252534598112106,15.9949169158936,-0.846499979496002,-0.0441078767180443,2.64805960655212,8.33209228515625,-0.204983353614807,-0.00416907155886292,1.5608,412.010009765625,0.0,6.125,0.000961046782322228,6.61627006530762,0.716562271118164,2.0,2.35999989509583,7.0,4.0,0.5,0.329579412937164,0.0,0.0,5.87755102040816,8.56173038482666,1.0,20.23,5.33209180831909,0.747465431690216,-0.406575083732605,0.0851192995905876,112.086997032166,6.125,0.0,0.142108157277107,97.2653503417969,5.9303412437439,38.9818 +InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,6.61535501480103,-47.6242828369141,0.0,28.9383926391602,494.974090576172,0.338333487510681,322.277008056641,-28.223783493042,14.0,2.80767750740051,672.7998046875,0.49438065290451,254.0,4.75739336013794,12.0,2.77999997138977,543.80419921875,573.932006835938,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.082395002245903,14.0091028213501,-3.85500001907349,-0.0120891109108925,0.0,13.1661853790283,-0.0803603231906891,-0.00252518872730434,3.5393,1582.01000976562,0.0,13.0,-0.000196016044355929,26.5186042785645,14.8610248565674,0.0,5.90500020980835,13.0,11.0,0.846153846153846,0.461627572774887,0.0,0.0,13.0909090909091,27.9485416412354,1.0,27.64,10.1661853790283,0.917604982852936,-0.363891303539276,0.0185929499566555,170.149995803833,13.0,0.0,0.0325702987611294,48.8301010131836,10.0626316070557,66.3501 +InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,4.72905445098877,-210.967330932617,0.0,123.612800598145,82.7076950073242,0.336067259311676,168.298812866211,-113.983215332031,3.0,2.02644681930542,776.751037597656,0.251774698495865,259.0,3.55461239814758,9.0,2.33999991416931,311.498077392578,525.992065429688,0.965489387512207,0.0,0.17431016266346,0.0,0.0,0.333333343267441,0.423459678888321,15.9969253540039,-0.200699999928474,-0.0481340959668159,10.1704950332642,18.9373016357422,-0.390471667051315,-0.0235756859183311,3.9103,436.040008544922,12.0,6.07438016528926,-0.00190581427887082,9.80532932281494,0.0402804911136627,16.0,4.78200006484985,10.0,0.0,0.176470588235294,0.353619277477264,3.0,0.0,3.76923076923077,12.1831712722778,0.0,55.05,17.1587371826172,0.576540291309357,-0.360675722360611,0.080653615295887,206.135994911194,6.07438039779663,,0.11452067643404,228.790374755859,8.36811065673828,61.78 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,2.32294201850891,-60.6320953369141,0.0,27.028715133667,116.170150756836,0.565056145191193,61.6164474487305,-18.0521984100342,7.0,0.999393343925476,256.9697265625,0.30588686466217,34.0,4.61046981811523,3.0,2.00999999046326,206.951766967773,258.288330078125,0.0,0.0,0.0844352319836617,0.0,0.0,0.0,0.304909080266953,15.9949159622192,0.222499996423721,-0.0301410686224699,0.0,6.33209180831909,-0.203645601868629,-0.0126671520993114,0.7806,214.009994506836,0.0,2.34375,0.000635935924947262,3.01968765258789,0.0495062507688999,2.0,0.763000011444092,4.0,1.0,0.166666666666667,0.194914981722832,0.0,0.0,2.66666666666667,5.09033346176147,1.0,20.23,1.0,0.695090889930725,-0.405012279748917,0.142610043287277,88.0649976730347,2.34375,0.0,0.264169961214066,90.7816162109375,4.73167085647583,29.7478 +InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,2.11535501480103,-44.7707595825195,0.0,32.1573371887207,177.672088623047,0.662882149219513,95.6837692260742,-16.0077285766602,5.0,0.557677507400513,156.73908996582,0.337887972593307,24.0,4.59952354431152,3.0,1.78999996185303,267.610412597656,318.966064453125,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.251541465520859,14.0090980529785,-1.26300001144409,-0.0120891099795699,0.0,4.16618537902832,-0.12521581351757,-0.0025251773186028,0.0284,205.009994506836,0.0,4.0,-0.000195963642909192,3.1943895816803,1.59516894817352,0.0,0.783999979496002,4.0,2.0,0.5,0.273135483264923,0.0,0.0,4.0,4.57967853546143,1.0,27.64,1.16618525981903,0.748458564281464,-0.363880038261414,0.128075003623962,62.0509986877441,4.0,0.0,0.174411028623581,89.9383316040039,3.69867062568665,24.7971 +InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,3.79131126403809,-94.4482269287109,,90.9132766723633,-95.3234481811523,0.248176291584969,54.5564422607422,-36.0230178833008,0.0,2.73944735527039,617.538330078125,0.318302422761917,54.0,7.40974998474121,3.0,1.89999997615814,143.040740966797,381.404937744141,1.0,0.0,0.0329069122672081,0.0,0.0,0.0,0.624963581562042,78.91943359375,2.30879998207092,-0.00684474408626556,4.29827976226807,19.3053512573242,-0.247632414102554,-0.0162376016378403,3.2116,88.0199966430664,6.0,2.52,0.00684474408626556,2.61142897605896,5.33055734634399,6.0,2.32200002670288,4.0,0.0,0.0,0.162968263030052,2.0,0.0,1.48760330578512,4.74266910552979,0.0,0.0,13.3053512573242,0.375036418437958,-0.152127146720886,1.1316132475514e-09,231.873996734619,2.51999998092651,,0.449375659227371,238.364181518555,7.23732328414917,41.842 +InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,4.39155054092407,-48.7737884521484,0.0,90.5752716064453,-230.095809936523,0.333333343267441,15.5996990203857,-15.8926954269409,3.0,0.0,848.63427734375,0.457309484481812,9.0,12.8349380493164,1.0,1.24000000953674,47.8745994567871,325.845001220703,0.0,0.0,0.031667448580265,0.0,0.0,0.0,0.853075563907623,126.906509399414,0.718400001525879,-0.0237505864351988,0.0,31.6977596282959,-0.149684011936188,0.00791686214506626,2.575,4.03000020980835,0.0,1.33333333333333,0.0,0.869744718074799,0.51609855890274,0.0,3.68799996376038,2.0,0.0,0.0,0.0198349375277758,0.0,0.0,0.0,2.41743540763855,0.0,0.0,0.0,0.146924450993538,-0.112350940704346,0.280465096235275,392.722997665405,1.33333337306976,0.0,0.359754979610443,277.970397949219,8.1837387084961,45.848 +InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.07158923149109,-191.779220581055,0.0,65.3906478881836,-122.360076904297,0.385570347309113,27.9979591369629,-58.6068687438965,6.0,0.620096862316132,243.511444091797,0.222222238779068,24.0,4.87499284744263,2.0,1.24000000953674,91.6177139282227,206.175888061523,1.0,1.0,0.221600770950317,0.0,0.0,0.0,0.70019942522049,34.9701538085938,1.12339997291565,-0.0728827565908432,0.0,9.40175247192383,-0.627559065818787,-0.110800169408321,1.3254,34.0400009155273,0.0,2.22222222222222,0.0728825405240059,2.15077495574951,1.26202750205994,3.0,0.976999998092651,3.0,0.0,0.2,0.215036153793335,0.0,1.0,3.0,3.46872210502625,2.0,44.08,0.0,0.299800604581833,-0.345596790313721,0.13002473115921,124.933997154236,2.22222232818604,0.0,0.249927058815956,213.977783203125,4.29235076904297,25.8495 +InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,3.14970850944519,-31.3021926879883,0.0,12.6476411819458,223.885055541992,0.490729004144669,81.2533340454102,-9.59201431274414,0.0,1.32820570468903,346.684783935547,0.499173909425735,54.0,5.56118726730347,3.0,1.89999997615814,265.158874511719,277.015014648438,0.5,0.0,0.237268537282944,0.0,1.0,0.0,0.134691268205643,15.9974184036255,-0.549499988555908,-0.104425899684429,2.30940103530884,8.99655437469482,-0.102150313556194,-0.124974563717842,0.9262,385.019989013672,0.0,2.52,0.101698681712151,2.63348317146301,0.301950246095657,0.0,0.34400001168251,4.0,0.0,0.0,0.135567858815193,0.0,0.0,1.8,5.12260627746582,2.0,25.84,3.0,0.86530876159668,-0.393833637237549,0.146219983696938,102.071997642517,2.51999998092651,1.0,0.339689552783966,41.2738037109375,5.47716236114502,31.2876 +InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,3.49578189849854,-46.1693801879883,0.0,26.2862796783447,241.255722045898,0.487777382135391,117.893531799316,-17.5309829711914,9.0,0.985945522785187,493.097991943359,0.494114696979523,52.0,6.17645645141602,3.0,2.23000001907349,310.482940673828,365.455200195312,0.0,0.0,0.0251940470188856,0.0,0.0,0.0,0.182315945625305,14.0091009140015,1.72160005569458,-0.00602218974381685,0.0,8.16618537902832,-0.121591106057167,-0.00643761642277241,1.4431,657.010009765625,0.0,2.31952662721893,-0.000122557787108235,3.78269457817078,2.96390652656555,0.0,2.77500009536743,4.0,4.0,0.25,0.182686522603035,0.0,0.0,8.0,6.55675840377808,1.0,27.64,9.49855613708496,0.817684054374695,-0.358125895261765,0.203888431191444,110.094997406006,2.31952667236328,0.0,0.21919621527195,69.2272186279297,7.28445720672607,43.1731 +InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,3.09839057922363,-144.90657043457,,47.5913352966309,96.625114440918,0.326055943965912,82.4333190917969,-52.2517623901367,2.0,1.33986151218414,477.889282226562,0.105262592434883,101.0,3.87849545478821,5.0,2.00999999046326,228.607223510742,245.021255493164,1.65096366405487,0.0,0.351640582084656,1.0,0.0,0.516397774219513,0.366017788648605,15.9987030029297,-0.0463000014424324,-0.154692515730858,7.06555128097534,12.3283681869507,-0.401860386133194,-0.0545608550310135,1.2133,251.029998779297,5.0,4.13265306122449,0.0967643857002258,4.3704047203064,0.00214368989691138,10.0,0.58899998664856,6.0,0.0,0.181818181818182,0.183726444840431,3.0,1.0,2.21453287197232,7.55730628967285,1.0,46.53,10.9925518035889,0.633982241153717,-0.382980108261108,0.0111883394420147,144.08499622345,4.13265323638916,,0.41050973534584,131.98210144043,6.07311105728149,40.0463 +InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,3.55096817016602,-153.929626464844,,66.7619247436523,30.9599056243896,0.398723244667053,78.5643615722656,-58.6805686950684,3.0,1.84538280963898,610.031677246094,0.279105126857758,101.0,4.17734622955322,5.0,2.00999999046326,206.08837890625,308.512847900391,2.38110160827637,0.0,0.173288702964783,1.0,0.0,0.0,0.459393322467804,34.9688529968262,1.62119996547699,-0.121180921792984,5.55315780639648,13.6161994934082,-0.403784930706024,0.0598193369805813,2.8662,251.029998779297,5.0,4.13265306122449,-0.042984988540411,4.77161550521851,2.62828946113586,9.0,1.21899998188019,6.0,0.0,0.0909090909090909,0.211627468466759,3.0,0.0,2.21453287197232,7.75237989425659,2.0,32.59,14.2243795394897,0.540606677532196,-0.374627113342285,0.0232419706881046,161.546996116638,4.13265323638916,,0.361254721879959,175.128479003906,6.837721824646,46.9698 +InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.23803377151489,-30.0137348175049,,23.0393486022949,197.207977294922,0.134284555912018,89.0699615478516,-10.0494174957275,0.0,1.66241073608398,487.7451171875,0.285712242126465,67.0,6.00395488739014,4.0,2.45000004768372,266.017639160156,334.827270507812,1.65096366405487,0.0,0.00474509876221418,0.0,0.0,0.0,0.205507889389992,12.1500968933105,2.74259996414185,-0.000931941729504615,5.85380077362061,9.0,-0.0896394550800323,-0.00120459171012044,2.6118,369.0,3.0,2.72222222222222,-0.00050750479567796,4.9505467414856,7.52185487747192,6.0,3.25799989700317,5.0,0.0,0.0,0.245478689670563,3.0,0.0,1.70414201183432,7.49358177185059,0.0,0.0,4.0,0.794492125511169,-0.201537132263184,0.0299555603414774,108.098997116089,2.72222232818604,,0.309406191110611,68.8096466064453,6.23205089569092,40.653 +InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,2.95679569244385,-92.8715438842773,0.0,48.9499626159668,197.251541137695,0.385390371084213,133.115478515625,-39.6274757385254,9.0,0.725592255592346,322.956390380859,0.37943434715271,74.0,4.12049531936646,5.0,2.00999999046326,311.971405029297,372.038330078125,0.333333343267441,1.0,0.272491365671158,1.0,0.0,0.5,0.268859177827835,15.9959182739258,1.09420001506805,-0.18455383181572,2.37841415405273,8.99627590179443,-0.217655137181282,0.077339380979538,1.3716,328.019989013672,1.0,4.83950617283951,-0.0248608682304621,7.34080743789673,1.1972736120224,5.0,1.61099994182587,6.0,2.0,0.5,0.35843300819397,0.0,2.0,5.87755102040816,9.048828125,2.0,26.3,5.33209180831909,0.731140851974487,-0.312032699584961,0.0572322569787502,116.074996948242,4.83950614929199,1.0,0.131523743271828,114.719863891602,5.88541078567505,35.994 +InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,3.90403032302856,-69.5787506103516,0.0,37.9661521911621,290.196380615234,0.377485722303391,170.447647094727,-31.7643432617188,10.0,1.30321621894836,359.117279052734,0.53840833902359,111.0,3.6886293888092,7.0,2.11999988555908,373.359985351562,400.437286376953,0.0,1.0,0.270854264497757,0.0,0.0,0.5,0.182167172431946,16.0060253143311,-1.17030000686646,-0.165358111262321,1.34123075008392,9.99627590179443,-0.152409970760345,0.0505840219557285,2.1298,535.02001953125,0.0,7.11111111111111,-0.0157026406377554,11.8682384490967,1.36960208415985,3.0,2.72900009155273,8.0,4.0,0.666666666666667,0.425997287034988,0.0,1.0,9.14285714285714,13.1674776077271,2.0,26.3,6.66418409347534,0.817832827568054,-0.339882403612137,0.0320355407893658,128.085996627808,7.11111116409302,1.0,0.0666347518563271,83.1636123657227,6.8520302772522,40.775 +InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,2.99887752532959,-147.831756591797,,85.8980941772461,-112.170883178711,0.203294321894646,45.2726097106934,-53.5409622192383,3.0,1.27134621143341,423.609893798828,0.148022904992104,126.0,3.50452566146851,6.0,1.46000003814697,125.002044677734,362.174957275391,0.333333343267441,0.0,0.114684239029884,0.0,0.0,0.0,0.654857337474823,16.0169982910156,-0.0931999981403351,0.00378092029131949,5.65685415267944,14.5462341308594,-0.408177733421326,-0.0181348770856857,2.5494,124.059997558594,6.0,4.296875,0.00140373723115772,4.8455286026001,0.00868623983114958,12.0,2.5699999332428,7.0,0.0,0.166666666666667,0.294777512550354,2.0,0.0,2.77777777777778,6.67088174819946,0.0,91.64,12.9891061782837,0.345142692327499,-0.275414317846298,1.31214585508133e-06,164.075996398926,4.296875,,0.273628681898117,237.172927856445,5.83682155609131,44.086 +InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,3.77746033668518,-49.7528686523438,0.0,51.9757652282715,-0.132372319698334,0.464115828275681,51.9330940246582,-16.0377864837646,5.0,1.38873016834259,292.561614990234,0.545347273349762,24.0,6.47030687332153,3.0,1.57000005245209,161.108306884766,322.348968505859,0.0,0.0,0.0603084452450275,0.0,0.0,0.0,0.500205338001251,78.91943359375,1.51279997825623,-0.0199051816016436,0.0,15.3053512573242,-0.154344737529755,0.00153926759958267,2.1663,80.0199966430664,0.0,4.0,-0.0289087221026421,2.2651891708374,2.28856372833252,0.0,2.7739999294281,4.0,0.0,0.5,0.234969347715378,0.0,0.0,4.0,3.50309109687805,0.0,0.0,44.2580909729004,0.499794661998749,-0.195917189121246,0.123527929186821,195.840997695923,4.0,0.0,0.229846268892288,161.240676879883,6.04924249649048,32.205 +InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,2.71453881263733,-68.7058563232422,0.0,35.2859382629395,101.476181030273,0.470096230506897,67.8794479370117,-22.0678863525391,3.0,1.08684682846069,382.354583740234,0.145694270730019,69.0,4.41499614715576,4.0,2.00999999046326,211.334930419922,246.903366088867,1.0,1.0,0.203130811452866,0.0,1.0,0.0,0.342032730579376,15.9949169158936,-0.73089998960495,-0.0719456821680069,4.29827976226807,9.66446208953857,-0.213907852768898,-0.0165916122496128,1.2842,184.020004272461,3.0,3.2396694214876,0.0193646661937237,4.10083770751953,0.534214794635773,8.0,-0.24600000679493,5.0,0.0,0.111111111111111,0.259998023509979,1.0,2.0,2.0,6.03066730499268,2.0,29.96,5.8303689956665,0.657967269420624,-0.294051349163055,0.0287348572164774,114.082997322083,3.23966932296753,0.0,0.291267782449722,109.858757019043,5.16486310958862,34.2415 +InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.76595902442932,-19.1880855560303,0.0,12.4938106536865,182.867965698242,0.838823616504669,62.6083641052246,-5.25845193862915,0.0,0.594819009304047,156.441818237305,0.363595128059387,20.0,5.1578631401062,1.0,1.78999996185303,228.457855224609,245.597381591797,0.0,0.0,0.147537589073181,2.0,1.0,0.0,0.16635750234127,15.9974174499512,-0.483700007200241,-0.0772636160254478,0.0,5.66418409347534,-0.0700173079967499,0.0034948168322444,1.2796,101.01000213623,1.0,1.44,0.0,1.64504504203796,0.233965694904327,3.0,0.757000029087067,2.0,0.0,0.0,0.142797142267227,0.0,1.0,0.64,3.14102029800415,1.0,13.14,0.0,0.833642482757568,-0.376168370246887,0.0915016606450081,64.0429983139038,1.44000005722046,1.0,0.384768813848495,45.589900970459,2.97716236114502,18.708 +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%2C1-2H3,7.12942743301392,-427.892333984375,0.0,182.205154418945,170.925933837891,0.19098873436451,301.023773193359,-297.447937011719,7.0,2.81839942932129,971.58056640625,0.417568773031235,430.0,4.70089673995972,14.0,2.77999997138977,433.036315917969,587.134704589844,2.40685200691223,2.0,0.543782472610474,0.0,0.0,1.06904494762421,0.377057641744614,15.9979305267334,-0.196199998259544,-0.37078720331192,11.8791465759277,21.9925518035889,-0.615542531013489,0.163005366921425,3.6004,1384.0400390625,4.0,10.6875,-0.0435579419136047,16.6854972839355,0.0384944416582584,12.0,3.22399997711182,15.0,4.0,0.5,0.308969795703888,2.0,2.0,7.02551020408163,22.3878345489502,4.0,52.6,25.9851036071777,0.622942328453064,-0.312787026166916,0.0430682487785816,256.171993255615,10.6875,2.0,0.211638674139977,262.110382080078,12.1850347518921,76.823 +InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,3.3614706993103,-171.717468261719,,66.4234924316406,52.2173347473145,0.311341047286987,86.8678512573242,-67.231575012207,4.0,1.4350973367691,525.747924804688,0.105273574590683,138.0,4.20208692550659,7.0,2.11999988555908,221.870864868164,266.087677001953,1.31037068367004,1.0,0.375940561294556,0.0,0.0,0.5,0.433315336704254,15.9959201812744,1.05809998512268,-0.224324896931648,8.04132747650146,13.1624612808228,-0.438586890697479,0.0857033133506775,1.34488,229.029998779297,4.0,4.88888888888889,-0.035259522497654,7.85875272750854,1.11957561969757,11.0,0.310999989509583,8.0,0.0,0.166666666666667,0.367903739213943,2.0,1.0,2.77777777777778,9.5388069152832,3.0,50.09,11.660737991333,0.566684663295746,-0.315185248851776,0.0088572045788169,154.103996276855,4.88888883590698,,0.167271137237549,169.653518676758,6.57311105728149,42.4965 +InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,4.88291120529175,-297.236602783203,1.0,83.1813430786133,176.732070922852,0.167289659380913,172.555511474609,-150.313827514648,16.0,1.35116112232208,588.899108886719,0.365575730800629,177.0,4.54246854782104,7.0,1.67999994754791,341.218200683594,361.94287109375,1.5,3.0,0.890281796455383,0.0,0.0,2.83482241630554,0.325261473655701,15.9999313354492,1.8286999464035,-0.734475255012512,2.83482241630554,18.4873828887939,-0.587767541408539,0.798027396202087,1.7579,660.070007324219,0.0,9.07407407407407,-1.23931050300598,6.81440734863281,3.3441436290741,10.0,1.37399995326996,8.0,0.0,0.6,0.209448456764221,0.0,0.0,5.77777777777778,11.1237840652466,7.0,82.14,34.788459777832,0.674738526344299,-0.303302735090256,0.0970145612955093,218.099994659424,9.0740737915039,3.0,0.290387481451035,164.486129760742,9.51802349090576,52.905 +InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,3.03263783454895,-228.624496459961,,71.5280151367188,-82.1942749023438,0.278384417295456,43.6348495483398,-77.5852203369141,3.0,1.32074058055878,430.265991210938,0.127273827791214,98.0,3.55239701271057,4.0,1.67999994754791,128.581130981445,272.215179443359,1.65096366405487,0.0,0.34550267457962,0.0,0.0,0.0,0.62110310792923,19.0020351409912,1.01900005340576,-0.187499850988388,5.85380077362061,14.4933252334595,-0.673699975013733,0.0828855559229851,2.4267,157.050003051758,5.0,3.39506172839506,-0.0453797727823257,3.5031566619873,1.03836095333099,7.0,1.32000005245209,5.0,0.0,0.0833333333333333,0.177405923604965,3.0,0.0,2.49307479224377,6.14724206924438,1.0,26.02,20.3544292449951,0.378896862268448,-0.302008122205734,0.0228554345667362,174.075994491577,3.3950617313385,,0.407270014286041,210.775405883789,5.82125902175903,35.8144 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.59553408622742,-245.019088745117,,106.854675292969,-75.4628372192383,0.352715224027634,74.7005004882812,-104.400901794434,3.0,1.73405861854553,667.420104980469,0.278309732675552,95.0,5.1519603729248,5.0,1.78999996185303,175.315032958984,333.391723632812,3.14734530448914,1.0,0.152803882956505,0.0,0.0,0.0,0.588552117347717,34.9701538085938,1.86360001564026,-0.0610834360122681,6.83080291748047,15.4017524719238,-0.575036764144897,0.0195788647979498,2.8768,146.039993286133,5.0,3.6,-0.0640997514128685,4.0478982925415,3.47300505638123,9.0,1.90900003910065,6.0,0.0,0.0909090909090909,0.229381904006004,3.0,1.0,2.21453287197232,6.33299589157104,2.0,44.08,27.9870414733887,0.411447912454605,-0.344655632972717,0.0520888902246952,184.988995552063,3.59999990463257,,0.308735251426697,250.777877807617,6.94705104827881,45.9195 +InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.61535501480103,-14.2305421829224,0.0,7.69327449798584,176.460906982422,0.741925239562988,50.1235122680664,-3.42175126075745,4.0,0.288675129413605,106.089729309082,0.33165043592453,14.0,4.44107437133789,2.0,1.67999994754791,208.4560546875,217.890655517578,0.0,0.0,0.0296333432197571,0.0,0.0,0.0,0.133062988519669,14.0090980529785,-0.975000023841858,-0.0120881423354149,0.0,3.16618514060974,-0.0591826587915421,-0.00252103852108121,-0.3617,132.009994506836,0.0,3.0,-0.000207490578759462,1.89593899250031,0.950625002384186,0.0,0.215000003576279,3.0,1.0,0.333333333333333,0.1783796697855,0.0,0.0,4.0,3.31937837600708,1.0,27.64,0.0,0.866937041282654,-0.36390745639801,0.166717976331711,50.0399990081787,3.0,0.0,0.262109130620956,31.9951572418213,2.99156379699707,20.1801 +InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,3.02858734130859,-93.7526016235352,,45.8434906005859,23.2268009185791,0.560090601444244,53.1514434814453,-29.4978122711182,0.0,1.56560659408569,475.268951416016,0.125000044703484,67.0,4.87362146377563,4.0,2.00999999046326,168.930694580078,257.973297119141,1.65096366405487,0.0,0.0804126188158989,0.0,0.0,0.0,0.463089257478714,34.9693794250488,1.6554000377655,-0.0270430836826563,5.85380077362061,11.2838296890259,-0.297972947359085,-0.00135584606323391,2.354,184.020004272461,5.0,2.72222222222222,0.00203238637186587,3.58141374588013,2.74034905433655,7.0,1.49300003051758,5.0,0.0,0.0,0.200039640069008,3.0,0.0,1.70414201183432,5.96849679946899,0.0,20.23,6.61592149734497,0.536910772323608,-0.360410183668137,0.0164494551718235,135.52899646759,2.72222232818604,,0.383497685194016,145.703903198242,5.81315803527832,37.8538 +InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,2.83907103538513,-181.557632446289,,64.8594360351562,-9.8908462524414,0.360040187835693,61.3456764221191,-64.4990005493164,2.0,1.19616663455963,444.764465332031,0.132202699780464,89.0,3.59796929359436,4.0,1.57000005245209,172.681365966797,285.321624755859,1.65096366405487,0.0,0.141830280423164,0.0,0.0,0.0,0.513920843601227,16.0169315338135,-1.25680005550385,0.00111918337643147,5.85380077362061,12.7713947296143,-0.511064887046814,-0.0298900306224823,1.4058,179.050003051758,6.0,3.6,-0.0702929496765137,3.97883200645447,1.57954621315002,11.0,1.54799997806549,5.0,0.0,0.0909090909090909,0.204023003578186,3.0,0.0,2.21453287197232,6.57262706756592,1.0,92.07,13.9017562866211,0.486079186201096,-0.383152961730957,0.0202810689806938,148.076996803284,3.59999990463257,,0.374354928731918,182.572219848633,5.52032470703125,41.3412 +InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,1.22447609901428,-35.8758125305176,0.0,11.9419021606445,141.188034057617,0.545916140079498,45.8973236083984,-8.62805652618408,4.0,0.129099443554878,81.9915924072266,0.350760400295258,14.0,3.58742308616638,2.0,1.46000003814697,190.842956542969,163.477981567383,0.0,0.0,0.127010121941566,0.0,0.0,0.0,0.206467181444168,15.9979419708252,-1.18700003623962,-0.0337489172816277,0.0,3.49827718734741,-0.149173095822334,-0.0580213516950607,-1.7794,88.0199966430664,0.0,3.0,0.0282652117311954,1.7149076461792,1.40896904468536,0.0,-1.27499997615814,3.0,0.0,0.333333333333333,0.182966783642769,0.0,0.0,4.0,2.97062230110168,2.0,47.87,0.0,0.79353278875351,-0.419866919517517,0.162393718957901,54.0279989242554,3.0,0.0,0.260317236185074,49.6549186706543,2.43877744674683,16.9749 +InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,4.34139728546143,-90.6297454833984,,42.8417854309082,194.989944458008,0.453823357820511,122.01197052002,-36.7976570129395,6.0,1.86830317974091,637.036560058594,0.37044495344162,133.0,5.29064178466797,6.0,2.55999994277954,300.505889892578,361.490020751953,0.0,0.0,0.0722743794322014,0.0,0.0,0.0,0.259877532720566,15.9949178695679,1.65960001945496,-0.0152219869196415,4.44554471969604,12.3320922851562,-0.223213955760002,-0.0169625096023083,2.3901,652.010009765625,5.0,4.296875,-0.00777191715314984,7.70603322982788,2.75427222251892,6.0,2.61899995803833,7.0,0.0,0.25,0.327232748270035,1.0,0.0,4.59183673469388,10.0124683380127,1.0,20.23,8.33209228515625,0.740122437477112,-0.389826655387878,0.063328318297863,148.119996070862,4.296875,,0.16702800989151,105.515960693359,7.74817848205566,51.0608 +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%2C1-2H3,5.71874380111694,-230.788711547852,0.0,93.7702407836914,266.030456542969,0.216476455330849,249.675354003906,-135.251953125,16.0,1.83992266654968,628.878173828125,0.463201403617859,288.0,4.36060333251953,12.0,2.33999991416931,426.036376953125,453.333801269531,0.333333343267441,2.0,0.547123789787292,2.0,0.0,1.26491105556488,0.273027956485748,15.9979267120361,-0.953999996185303,-0.360617637634277,5.05460739135742,16.9925518035889,-0.393808960914612,0.186753869056702,2.2292,985.039978027344,2.0,11.484375,-0.0341979824006557,25.1021995544434,0.910116016864777,8.0,2.92600011825562,13.0,4.0,0.666666666666667,0.459434777498245,0.0,2.0,11.3244444444444,26.5375347137451,4.0,52.6,16.6567363739014,0.726972043514252,-0.313240438699722,0.0147334123030305,208.127994537354,11.484375,2.0,0.0393535420298576,160.005935668945,10.0303344726562,60.874 +InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,7.08333921432495,-161.720504760742,0.0,60.336597442627,352.295959472656,0.186916083097458,259.608062744141,-91.4750213623047,17.0,2.61653876304626,580.131408691406,0.348858267068863,236.0,3.51460242271423,9.0,2.23000001907349,458.966247558594,500.948913574219,0.0,0.0,0.550389409065247,0.0,0.0,1.5,0.188584476709366,30.973762512207,-1.63800001144409,-0.579319775104523,0.0,26.7372817993164,-0.285908907651901,0.583196222782135,4.5446,1577.05004882812,0.0,11.1111111111111,-0.310027956962585,11.0140581130981,2.68304395675659,5.0,3.35999989509583,10.0,6.0,0.75,0.281309098005295,0.0,0.0,9.679012345679,15.5475292205811,4.0,54.57,26.721622467041,0.811415493488312,-0.284379482269287,0.0666649714112282,239.10199546814,11.1111106872559,3.0,0.224922880530357,106.670265197754,11.6681098937988,70.1865 +InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,4.11058950424194,-66.2875747680664,,36.6289939880371,228.286026000977,0.467953950166702,129.744323730469,-27.0379638671875,5.0,1.50982487201691,498.759460449219,0.319963276386261,135.0,5.0686936378479,7.0,2.45000004768372,318.087432861328,397.180786132812,0.0,0.0,0.142325967550278,0.0,0.0,0.0,0.220161482691765,15.9949169158936,0.289400011301041,-0.0705810636281967,3.94154000282288,11.6641836166382,-0.162513837218285,-0.0114163802936673,2.8655,515.010009765625,6.0,5.625,0.00818302296102047,10.6684427261353,0.0837523564696312,7.0,2.61700010299683,8.0,2.0,0.363636363636364,0.401306003332138,1.0,0.0,3.78698224852071,12.2850580215454,0.0,9.23,7.66418409347534,0.779838502407074,-0.345452636480331,0.0204511098563671,136.108996391296,5.625,,0.111140877008438,89.8014144897461,6.91631984710693,46.845 +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%29,4.66078186035156,-259.424255371094,1.0,109.7783203125,25.3687362670898,0.294774770736694,121.99146270752,-124.893249511719,6.0,2.27131295204163,851.107299804688,0.440270453691483,170.0,5.32272577285767,7.0,1.89999997615814,253.396743774414,427.879974365234,2.40685200691223,1.0,0.263285994529724,0.0,0.0,0.0,0.473652452230453,34.970157623291,1.82410001754761,-0.211180791258812,6.4474196434021,19.0664920806885,-0.538867712020874,0.164931923151016,3.1005,394.049987792969,6.0,5.18559556786704,-0.107838593423367,8.89293193817139,3.32734084129333,10.0,2.31599998474121,8.0,0.0,0.142857142857143,0.344774007797241,3.0,0.0,3.59183673469388,11.2138376235962,3.0,35.83,19.508487701416,0.526347577571869,-0.33541065454483,0.0688333660364151,223.017994880676,5.18559551239014,,0.138134613633156,228.02799987793,9.34147834777832,59.8728 +InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,3.24182462692261,-45.9488792419434,0.0,35.1302337646484,197.45964050293,0.522183895111084,110.478210449219,-17.533483505249,2.0,1.38086748123169,432.434173583984,0.365171402692795,77.0,5.44519567489624,5.0,2.23000001907349,289.523193359375,360.439910888672,0.333333343267441,0.0,0.0781053677201271,0.0,1.0,0.0,0.241265073418617,14.0142488479614,-0.231600001454353,-0.0343853570520878,5.18735837936401,9.33237075805664,-0.120415292680264,-0.00732326786965132,1.9524,328.010009765625,3.0,3.2396694214876,0.000308536895317957,6.32292079925537,0.0536385588347912,6.0,0.785000026226044,6.0,0.0,0.111111111111111,0.340352833271027,2.0,1.0,2.0,8.03280735015869,1.0,12.89,4.16618537902832,0.758734941482544,-0.324065566062927,0.0613642819225788,110.094997406006,3.23966932296753,0.0,0.151498600840569,92.0635528564453,5.88637113571167,38.352 +InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,3.10356736183167,-56.3459091186523,0.0,47.5437927246094,73.8790664672852,0.421117931604385,73.21728515625,-19.5805950164795,6.0,1.05178368091583,256.993591308594,0.416027843952179,38.0,5.20324659347534,4.0,1.67999994754791,210.693008422852,347.506958007812,0.0,0.0,0.0883312448859215,0.0,0.0,0.0,0.393701314926147,34.9701538085938,0.935800015926361,-0.0346587747335434,0.0,8.90347480773926,-0.162143260240555,-0.00149221054743975,2.2442,139.020004272461,0.0,5.0,0.00894169975072145,2.39435410499573,0.875721633434296,0.0,2.45600008964539,5.0,0.0,0.6,0.195323795080185,0.0,0.0,5.33333333333333,4.03249406814575,0.0,0.0,5.90347480773926,0.606298685073853,-0.218639343976974,0.198451146483421,118.949996948242,5.0,0.0,0.207783803343773,136.813934326172,5.09621381759644,30.674 +InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,3.61535501480103,-25.0330543518066,0.0,15.9297466278076,264.099945068359,0.662963390350342,109.441879272461,-8.86366748809814,0.0,1.88171005249023,475.127197265625,0.436584770679474,56.0,6.20762491226196,3.0,2.23000001907349,309.089263916016,347.613861083984,0.0,0.0,0.154891967773438,0.0,1.0,0.0,0.1270602196455,15.9974184036255,1.54530000686646,-0.0497996956110001,0.0,9.66418361663818,-0.070699155330658,-0.0458194985985756,2.354,553.010009765625,0.0,1.74222222222222,0.0146049540489912,3.51921033859253,2.38795208930969,0.0,2.27999997138977,4.0,0.0,0.0,0.165807962417603,0.0,0.0,1.70414201183432,6.34766054153442,1.0,9.23,4.0,0.872939765453339,-0.390878975391388,0.185247108340263,112.086997032166,1.74222218990326,1.0,0.26034227013588,44.9892997741699,6.82246208190918,38.477 +InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,1.81649661064148,-70.0841674804688,0.0,35.7833442687988,156.888656616211,0.471571564674377,91.8283233642578,-25.0360088348389,5.0,0.40824830532074,149.694702148438,0.352579265832901,24.0,4.57835102081299,3.0,1.57000005245209,257.058197021484,294.670776367188,0.0,0.0,0.061121940612793,0.0,0.0,0.0,0.280408084392548,14.00927734375,-1.76460003852844,-0.0200450010597706,0.0,4.33237028121948,-0.196189031004906,0.00138093659188598,-2.1397,176.020004272461,0.0,4.0,-0.029267393052578,2.78389286994934,3.11381316184998,0.0,-0.984000027179718,4.0,0.0,0.5,0.250853359699249,0.0,0.0,4.0,4.16872453689575,2.0,55.28,1.35998809337616,0.719591915607452,-0.363753885030746,0.141875013709068,64.0469989776611,4.0,0.0,0.190320491790771,100.169548034668,3.27602076530457,24.3952 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,3.13915109634399,-212.872039794922,,84.2495727539062,-98.6071701049805,0.38908514380455,48.3434257507324,-77.5137786865234,2.0,1.36651206016541,470.041442871094,0.133138969540596,135.0,3.55446863174438,6.0,1.35000002384186,132.76301574707,307.199798583984,1.65096366405487,0.0,0.184786841273308,0.0,0.0,0.0,0.635399878025055,15.998927116394,-0.55349999666214,0.0112488958984613,5.85380077362061,15.8783264160156,-0.584599375724792,-0.0279140081256628,2.255,133.070007324219,6.0,4.48148148148148,-0.0653604194521904,4.877685546875,0.306362241506577,13.0,2.46499991416931,7.0,0.0,0.153846153846154,0.276965230703354,3.0,0.0,2.72108843537415,6.94213581085205,0.0,111.87,19.4236030578613,0.364600151777267,-0.383063018321991,0.00174660759512335,180.074995994568,4.48148155212402,,0.29563307762146,231.370193481445,6.20668458938599,45.7508 +InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,3.10437345504761,-154.083847045898,,52.3971672058105,115.972961425781,0.314166814088821,97.2622909545898,-59.6086387634277,2.0,1.3770934343338,482.715423583984,0.273215532302856,97.0,3.92260479927063,5.0,2.00999999046326,251.415710449219,272.959197998047,2.38110160827637,0.0,0.355402946472168,1.0,0.0,0.516397774219513,0.350109308958054,15.9987030029297,-0.0463000014424324,-0.1446892619133,6.23320865631104,12.3283681869507,-0.398295164108276,-0.0412480942904949,1.2133,251.029998779297,5.0,4.13265306122449,0.0059525347314775,4.86746644973755,0.00214368989691138,10.0,1.01800000667572,6.0,0.0,0.181818181818182,0.245306819677353,3.0,1.0,1.97530864197531,7.37038087844849,1.0,46.53,12.7670211791992,0.649890720844269,-0.381922960281372,0.0276177823543549,144.08499622345,4.13265323638916,,0.311973124742508,135.442733764648,6.07311105728149,40.0463 +InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,5.78426694869995,-78.426643371582,0.0,49.2095489501953,301.963531494141,0.330121904611588,199.931823730469,-39.145923614502,13.0,2.39213347434998,577.542541503906,0.501441061496735,216.0,3.75590395927429,11.0,2.67000007629395,400.552093505859,441.561126708984,0.0,0.0,0.09846381098032,0.0,0.0,0.0,0.197516575455666,14.0499601364136,-2.47119998931885,-0.0162158533930779,0.0,12.1661853790283,-0.15712334215641,-0.0282709784805775,4.43088,1069.01000976562,0.0,12.0,-0.00442190608009696,5.55314302444458,6.10682964324951,1.0,5.40500020980835,12.0,10.0,0.75,0.152258574962616,0.0,0.0,12.0,10.3536825180054,1.0,23.79,9.16618537902832,0.802483439445496,-0.436739772558212,0.0841622054576874,158.138996124268,12.0,0.0,0.379493027925491,98.5885467529297,9.01828098297119,57.457 +InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.49943876266479,-83.563346862793,,55.3973007202148,-6.0390739440918,0.254671931266785,53.4052963256836,-27.563570022583,3.0,0.967012107372284,326.585784912109,0.170686572790146,69.0,3.49059367179871,4.0,1.78999996185303,161.906661987305,329.852386474609,0.0,0.0,0.0571355521678925,0.0,0.0,0.0,0.509154200553894,15.9959182739258,-0.0465999990701675,0.000768145197071135,3.04182171821594,10.2731170654297,-0.25333559513092,-0.0163359250873327,2.118,124.029998779297,6.0,3.2396694214876,-0.0120759401470423,3.35602617263794,0.00217155995778739,9.0,2.89400005340576,5.0,0.0,0.111111111111111,0.227714225649834,1.0,0.0,2.0,5.26888179779053,0.0,45.82,6.49455308914185,0.490845799446106,-0.132697328925133,1.00120615798005e-07,118.070997238159,3.23966932296753,,0.36304759979248,167.945724487305,4.65046167373657,35.264 +InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,2.7056577205658,-104.404365539551,0.0,57.9776496887207,104.630195617676,0.527730345726013,99.4982986450195,-41.4310340881348,8.0,1.41644489765167,341.209716796875,0.488272577524185,41.0,4.82799482345581,3.0,2.11999988555908,250.731292724609,355.885559082031,0.0,0.0,0.0841188654303551,0.0,0.0,0.0,0.368168264627457,15.9949159622192,1.0320999622345,-0.0306092798709869,0.5,7.33209180831909,-0.263094365596771,-0.0112728346139193,1.0266,305.010009765625,0.0,2.52,-8.96886267582886e-05,2.71967220306396,1.06523036956787,2.0,1.05999994277954,4.0,2.0,0.142857142857143,0.12577810883522,0.0,0.0,2.22222222222222,5.42808151245117,1.0,20.23,2.0,0.631831705570221,-0.377137184143066,0.178279161453247,100.0759973526,2.51999998092651,0.0,0.320683360099792,146.101104736328,5.6019139289856,34.2948 +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-1,5.77244710922241,,0.0,,,,,,5.0,3.25481605529785,1152.291015625,,1935228928.0,-2.00572912945063e-06,7.0,2.00999999046326,,,2.67269611358643,3.0,0.345757186412811,0.0,1.0,0.0,,31.9720726013184,,-0.207821100950241,4.22385740280151,18.9987106323242,,0.177105411887169,1.7742,817.059997558594,0.0,5.55765595463138,-0.282187759876251,,,8.0,2.61400008201599,8.0,7.0,0.25,,0.0,2.0,2.48828125,,4.0,100.1,38.6536483764648,,-0.347178131341934,,224.199996948242,6.80529308319092,0.0,,,10.2650566101074,61.9617 +InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,3.92109823226929,-123.646446228027,,87.3201675415039,94.2868194580078,0.398590117692947,131.417541503906,-57.8287048339844,0.0,1.78744292259216,679.105163574219,0.6037238240242,140.0,6.11088800430298,6.0,2.55999994277954,280.990417480469,413.766632080078,1.0,0.0,0.0791390165686607,0.0,1.0,0.0,0.399200320243835,14.0030794143677,0.730799973011017,-0.0437047258019447,9.02609539031982,13.3323707580566,-0.264374643564224,0.000798790482804179,2.7486,352.010009765625,7.0,4.296875,0.00336011056788266,6.53063774108887,0.534068644046783,12.0,1.79499995708466,7.0,0.0,0.0769230769230769,0.305776953697205,2.0,2.0,2.25,8.81284809112549,1.0,12.89,10.1661853790283,0.600799679756165,-0.264014035463333,2.55329979381713e-07,146.127996444702,4.296875,,0.258963793516159,186.70361328125,6.64336585998535,49.673 +InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,3.61535501480103,-22.0307388305664,0.0,12.3493804931641,301.194580078125,0.502277791500092,123.26815032959,-8.11310291290283,8.0,1.30767750740051,323.898345947266,0.389856696128845,74.0,4.73794317245483,6.0,2.11999988555908,334.728698730469,345.6728515625,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.0910603553056717,14.0090999603271,-2.12700009346008,-0.0120891109108925,0.0,7.16618537902832,-0.0598234087228775,-0.00252518872730434,1.1987,520.010009765625,0.0,7.0,-0.000196016044355929,8.29980182647705,4.52412891387939,0.0,2.4909999370575,7.0,5.0,0.714285714285714,0.38714388012886,0.0,0.0,7.2,9.76993083953857,1.0,27.64,4.16618537902832,0.90893965959549,-0.363883316516876,0.061009593307972,98.0839977264404,7.0,0.0,0.089465245604515,33.5341453552246,5.81999111175537,38.6481 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,2.19801902770996,-58.1837768554688,0.0,51.5951538085938,-13.9414396286011,0.476484477519989,47.2128372192383,-18.2893371582031,5.0,0.534522473812103,206.063125610352,0.24921777844429,24.0,5.25948715209961,3.0,1.57000005245209,150.197967529297,314.33740234375,0.0,0.0,0.0772592276334763,2.0,0.0,0.0,0.522175908088684,34.9701538085938,1.51820003986359,-0.0332078598439693,0.0,7.90347480773926,-0.185099765658379,0.0113530382514,1.9777,44.0200004577637,1.0,4.0,-0.0365978591144085,2.37828516960144,2.30493116378784,2.0,2.09899997711182,4.0,0.0,0.25,0.273408651351929,0.0,1.0,4.0,3.40787982940674,0.0,0.0,8.71275329589844,0.477824091911316,-0.1925930082798,0.0819931551814079,106.938997268677,4.0,0.0,0.220128625631332,164.139419555664,4.12959432601929,25.713 +InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,3.52813720703125,-139.783401489258,,52.5064163208008,147.863128662109,0.332659155130386,112.585411071777,-56.796085357666,2.0,1.58419382572174,560.180541992188,0.26756164431572,122.0,4.52899837493896,6.0,2.11999988555908,277.089019775391,282.294189453125,3.14734530448914,1.0,0.334244310855865,0.0,0.0,0.40824830532074,0.31804370880127,15.9969215393066,-0.107799999415874,-0.120324537158012,6.83080291748047,13.3283681869507,-0.344027251005173,-0.0198374856263399,1.6034,352.029998779297,6.0,4.296875,-0.0936195105314255,7.23887252807617,0.0116208400577307,10.0,1.19900000095367,7.0,0.0,0.166666666666667,0.324616998434067,3.0,0.0,2.49307479224377,9.4483003616333,1.0,46.53,15.2093982696533,0.68195629119873,-0.359957218170166,0.0455485992133617,156.095995903015,4.296875,,0.188295394182205,129.22590637207,6.99576091766357,44.6633 +InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,3.99703764915466,-210.881561279297,,69.5564193725586,9.10396766662598,0.311620384454727,72.9936904907227,-79.6200408935547,2.0,2.01125001907349,691.631530761719,0.105255775153637,112.0,4.07305860519409,5.0,1.89999997615814,193.331024169922,274.674072265625,3.53277564048767,0.0,0.373808860778809,1.0,0.0,0.516397774219513,0.48794361948967,78.9183349609375,0.406399995088577,-0.150770723819733,6.60385465621948,18.9810428619385,-0.55854070186615,-0.0715376883745193,1.9758,229.039993286133,5.0,4.296875,0.092466413974762,4.56174755096436,0.165160953998566,10.0,1.34200000762939,6.0,0.0,0.166666666666667,0.191986545920372,4.0,1.0,2.25,7.74075746536255,1.0,46.53,33.1598777770996,0.512056350708008,-0.380768597126007,0.0109450221061707,223.988995552063,4.296875,,0.399739593267441,184.227066040039,7.95972204208374,47.7463 +InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,4.82401323318481,-264.445678710938,,95.0146102905273,82.8752212524414,0.269535571336746,134.738861083984,-126.755706787109,3.0,2.07771754264832,821.005004882812,0.111463487148285,238.0,4.89019393920898,8.0,2.55999994277954,281.100646972656,373.058288574219,3.14734530448914,1.0,0.308171808719635,0.0,0.0,0.70710676908493,0.4135502576828,15.9969244003296,1.51020002365112,-0.16556915640831,11.4499855041504,18.3283672332764,-0.551703095436096,0.0665507242083549,2.6114,489.029998779297,11.0,6.07438016528926,-0.130318507552147,11.3785829544067,2.28070402145386,16.0,2.125,9.0,0.0,0.176470588235294,0.366445183753967,3.0,1.0,3.49519890260631,13.843789100647,1.0,46.53,21.2056732177734,0.5864497423172,-0.359632253646851,0.0162337571382523,204.139994621277,6.07438039779663,,0.161839336156845,198.22541809082,8.45986270904541,59.5073 +InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,3.17370295524597,-82.3257369995117,,57.5844535827637,109.826072692871,0.604933142662048,101.371284484863,-32.8226585388184,0.0,1.6015739440918,446.05419921875,0.235267400741577,70.0,6.25058889389038,3.0,2.23000001907349,254.259307861328,366.625335693359,1.0,0.0,0.145050957798958,0.0,1.0,0.0,0.362267196178436,15.9949169158936,0.874100029468536,-0.0684775412082672,6.6689920425415,10.6641836166382,-0.206489279866219,-0.00928083527833223,2.4328,252.009994506836,5.0,2.31952662721893,0.00477154599502683,4.07902717590332,0.764050781726837,7.0,1.067999958992,4.0,0.0,0.0,0.255679935216904,2.0,0.0,0.996539792387543,6.04981565475464,0.0,13.14,4.33209180831909,0.637732803821564,-0.34482878446579,0.0307674221694469,112.086997032166,2.31952667236328,,0.294992685317993,144.433227539062,5.13186311721802,36.214 +InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,2.61004233360291,-59.2509765625,,33.6402740478516,139.616760253906,0.507396936416626,80.8897857666016,-20.051887512207,0.0,1.07735025882721,381.779815673828,0.137062802910805,58.0,5.48577499389648,4.0,2.11999988555908,239.019836425781,317.452758789062,0.333333343267441,0.0,0.0168173983693123,0.0,0.0,0.0,0.293724417686462,14.003077507019,0.65310001373291,-0.00572856608778238,5.65685415267944,8.16618537902832,-0.175079688429832,-0.0038037549238652,1.5772,233.009994506836,5.0,2.52,-0.000120649856398813,4.74404191970825,0.426539599895477,7.0,0.926999986171722,5.0,0.0,0.0,0.300907760858536,2.0,0.0,1.8,6.45848846435547,1.0,26.02,2.16618514060974,0.706275582313538,-0.302466452121735,0.0155041143298149,98.0839977264404,2.51999998092651,,0.249952211976051,99.4030685424805,4.88675117492676,35.5914 +InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,3.25174403190613,-213.341033935547,,58.3711929321289,63.7938270568848,0.262844502925873,82.297607421875,-80.0153427124023,4.0,1.38662433624268,513.280578613281,0.173458635807037,122.0,4.43022203445435,6.0,1.89999997615814,219.426116943359,216.851013183594,3.14734530448914,1.0,0.398556590080261,0.0,0.0,0.825481832027435,0.41495481133461,15.999285697937,0.092799998819828,-0.212508544325829,6.83080291748047,13.6604595184326,-0.568820834159851,0.112766079604626,0.8844,268.040008544922,5.0,4.296875,-0.184617355465889,6.94942760467529,0.00861184019595385,11.0,0.936999976634979,7.0,0.0,0.166666666666667,0.322572469711304,3.0,1.0,2.49307479224377,9.10290145874023,2.0,66.76,16.3159580230713,0.585045218467712,-0.385130971670151,0.0363649465143681,160.083995819092,4.296875,,0.200205072760582,155.632278442383,6.44297456741333,41.1111 +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%29,4.87404251098633,-141.641510009766,,55.1927490234375,253.286422729492,0.262967467308044,177.328659057617,-68.3002090454102,5.0,2.12076687812805,821.576171875,0.504485666751862,205.0,4.65603303909302,8.0,2.45000004768372,367.745574951172,377.299621582031,0.965489387512207,1.0,0.280054688453674,0.0,0.0,0.5,0.237366303801537,15.995922088623,2.5524001121521,-0.258700877428055,6.29469060897827,16.3286457061768,-0.293737292289734,0.197142720222473,2.9067,814.030029296875,5.0,5.36507936507936,-0.0864437744021416,8.76408863067627,6.51474571228027,10.0,3.13299989700317,9.0,0.0,0.2,0.309533685445786,2.0,0.0,4.16528925619835,11.7474012374878,2.0,41.82,16.3286457061768,0.762633681297302,-0.325482547283173,0.121299624443054,190.136995315552,5.36507940292358,,0.132655471563339,114.459159851074,9.61207675933838,61.7578 +InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,3.06416654586792,-99.7016220092773,,44.1603698730469,94.9569549560547,0.384555906057358,77.246711730957,-34.7395553588867,3.0,1.29315364360809,485.870361328125,0.127626746892929,80.0,4.50396490097046,4.0,2.11999988555908,221.696075439453,283.681365966797,1.65096366405487,1.0,0.138882786035538,0.0,0.0,0.0,0.363738000392914,15.9949169158936,-0.242799997329712,-0.0349896587431431,6.4474196434021,10.4982776641846,-0.286141097545624,-0.027365155518055,1.4714,271.019989013672,6.0,3.40828402366864,0.00495337741449475,5.47159719467163,0.0589518398046494,9.0,0.119000002741814,5.0,0.0,0.1,0.291948348283768,2.0,0.0,2.28571428571429,7.57211971282959,2.0,43.09,7.99655437469482,0.636261999607086,-0.302652716636658,0.0209700837731361,126.093997001648,3.40828394889832,,0.256432116031647,126.739120483398,5.79499959945679,40.8589 +InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,3.76407265663147,-129.753280639648,,48.298770904541,171.863372802734,0.284440249204636,118.486701965332,-52.9904327392578,5.0,1.42181777954102,554.621887207031,0.236314982175827,140.0,4.54796075820923,7.0,2.11999988555908,290.128570556641,340.792358398438,1.31037068367004,1.0,0.287610024213791,0.0,0.0,0.5,0.289586186408997,15.9959201812744,0.272700011730194,-0.189837872982025,7.73231601715088,13.1624612808228,-0.317716121673584,0.0801753774285316,1.4455,397.029998779297,5.0,4.88888888888889,-0.0148130692541599,9.75428295135498,0.0743652880191803,10.0,0.601000010967255,8.0,0.0,0.25,0.375229895114899,2.0,1.0,3.11418685121107,11.7008352279663,3.0,52.32,11.8266448974609,0.710413813591003,-0.31220817565918,0.0202746018767357,154.103996276855,4.88888883590698,,0.146085530519485,118.265197753906,6.91035461425781,46.8109 +InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,3.41811323165894,-200.732147216797,,116.855857849121,-81.3017349243164,0.389370679855347,80.7178344726562,-89.2239608764648,2.0,1.66157364845276,562.629028320312,0.195063039660454,112.0,3.62026858329773,5.0,1.67999994754791,181.595443725586,397.331634521484,1.65096366405487,0.0,0.223125174641609,1.0,0.0,0.0,0.591454565525055,34.9688529968262,0.505299985408783,-0.0529836043715477,7.48569059371948,15.5569467544556,-0.45159837603569,0.0025620695669204,2.5839,124.050003051758,5.0,4.296875,-0.0273873843252659,4.2024359703064,0.255328088998795,11.0,2.4300000667572,6.0,0.0,0.166666666666667,0.225022926926613,3.0,1.0,2.49307479224377,6.63510513305664,1.0,62.89,18.2086448669434,0.408545464277267,-0.302118569612503,2.55532177106943e-06,181.533995628357,4.296875,,0.366633534431458,262.897186279297,6.61525297164917,45.6615 +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-1,2.36480784416199,,,,,,,,3.0,0.891640186309814,357.433959960938,,820130816.0,-1.52831478317239e-06,4.0,1.89999997615814,,,1.0,1.0,0.264795362949371,0.0,0.0,0.0,,22.9897708892822,,-0.138900905847549,4.74510288238525,9.66418361663818,,0.0180205646902323,0.0501,106.029998779297,0.0,3.2396694214876,-0.010925030335784,,,9.0,2.18499994277954,5.0,0.0,0.111111111111111,,1.0,1.0,2.0,,2.0,40.13,6.32836771011353,,-0.247221350669861,,116.074996948242,4.76033067703247,,,,4.29499959945679,31.459 +InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,2.026038646698,-28.9441204071045,0.0,20.455114364624,221.107421875,0.679154396057129,95.8656311035156,-9.87163162231445,5.0,0.643950521945953,167.088851928711,0.49343866109848,19.0,5.0734691619873,2.0,1.78999996185303,281.082855224609,321.1484375,0.0,0.0,0.0270461514592171,0.0,0.0,0.0,0.175850957632065,14.0090980529785,-0.985700011253357,-0.00855119153857231,1.0,4.16618537902832,-0.0848656222224236,-0.00479202764108777,0.0268000000000002,205.009994506836,0.0,2.25,-0.000179856477188878,2.09046936035156,0.971604466438293,0.0,0.675000011920929,3.0,1.0,0.25,0.146368399262428,0.0,0.0,4.0,3.95554256439209,1.0,27.64,0.0,0.824149012565613,-0.361151725053787,0.199881240725517,62.0509986877441,2.25,0.0,0.27162754535675,59.9754257202148,3.86180734634399,24.7751 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,2.94048285484314,-139.456832885742,,70.1829986572266,7.80312728881836,0.39520263671875,73.137077331543,-52.7950630187988,2.0,1.26041793823242,438.410339355469,0.17242394387722,89.0,3.64729332923889,4.0,1.78999996185303,193.189758300781,331.415374755859,1.0,0.0,0.198114588856697,1.0,0.0,0.0,0.489694118499756,16.0169315338135,-0.238999992609024,-0.0441579595208168,5.67623996734619,12.6052093505859,-0.368371725082397,0.00398724107071757,1.9305,146.039993286133,5.0,4.13265306122449,-0.0457524955272675,3.3399875164032,0.0571210011839867,11.0,2.54500007629395,5.0,0.0,0.181818181818182,0.165845468640327,2.0,1.0,2.21453287197232,6.02384948730469,1.0,62.89,14.3763866424561,0.510305881500244,-0.302103966474533,0.0163397714495659,146.080996513367,4.13265323638916,,0.429199606180191,185.386627197266,5.55870962142944,40.6515 +InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,3.37192726135254,-85.2359008789062,0.0,61.0746459960938,-29.0571804046631,0.273102194070816,51.3325881958008,-28.5771999359131,0.0,1.81413245201111,558.776123046875,0.133333384990692,67.0,6.13492918014526,4.0,2.00999999046326,153.107345581055,335.271881103516,1.65096366405487,0.0,0.0567921362817287,0.0,0.0,0.0,0.543333768844604,34.9701538085938,2.58719992637634,-0.0130182961001992,5.85380077362061,12.9034748077393,-0.254229187965393,-0.0301889162510633,3.3018,153.020004272461,5.0,2.72222222222222,0.0164602305740118,3.80923247337341,6.69360399246216,6.0,2.36199998855591,5.0,0.0,0.0,0.242458090186119,3.0,0.0,1.70414201183432,5.80135536193848,0.0,0.0,9.85521221160889,0.456666231155396,-0.172599121928215,0.0180392805486917,154.982995986938,2.72222232818604,,0.325349926948547,182.164535522461,6.49983787536621,41.199 +InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,4.31564807891846,-193.837417602539,0.0,107.690521240234,-89.1907501220703,0.38729339838028,70.0846710205078,-81.7284317016602,3.0,2.70807790756226,839.675109863281,0.229858532547951,106.0,4.86371469497681,5.0,1.89999997615814,166.221603393555,376.694305419922,5.67623996734619,1.0,0.213363349437714,0.0,0.0,0.0,0.605767965316772,34.9710578918457,2.05999994277954,-0.0360704883933067,5.08567523956299,18.1873035430908,-0.459729135036469,-0.0591859854757786,3.8494,157.039993286133,6.0,3.80622837370242,-0.0200085733085871,4.84216737747192,4.2435998916626,8.0,2.34200000762939,6.0,0.0,0.0833333333333333,0.261466145515442,4.0,0.0,2.04081632653061,7.10042238235474,1.0,17.07,33.0676116943359,0.394232004880905,-0.293962955474854,0.0574624985456467,218.445994377136,3.80622839927673,,0.260582655668259,255.412353515625,8.46462917327881,51.4765 +InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,4.76478433609009,-43.9272689819336,0.0,30.4244594573975,346.998626708984,0.436604499816895,195.276580810547,-20.868968963623,11.0,1.88239216804504,470.746429443359,0.376120895147324,139.0,4.09105682373047,8.0,2.45000004768372,411.039337158203,428.744934082031,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.13479982316494,16.0059261322021,-1.89579999446869,-0.0234891343861818,2.07099652290344,10.3320922851562,-0.092462882399559,-0.0351925380527973,3.326,790.010009765625,1.0,8.1,-0.00172985868994147,13.6404571533203,3.59405755996704,1.0,3.85199999809265,9.0,7.0,0.7,0.424747139215469,0.0,0.0,10.0,15.1617431640625,1.0,17.07,7.33209180831909,0.865200161933899,-0.38516291975975,0.0415826551616192,136.108996391296,8.10000038146973,0.0,0.0587545074522495,64.0407028198242,7.85799598693848,48.674 +InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,2.77456378936768,-210.003067016602,,66.7003936767578,20.0206832885742,0.304292470216751,74.2159194946289,-78.8326721191406,3.0,1.1591705083847,451.836090087891,0.195365905761719,76.0,4.90514421463013,4.0,1.89999997615814,197.704452514648,238.893966674805,2.38110160827637,1.0,0.157259330153465,0.0,0.0,0.0,0.473333358764648,15.9982604980469,0.563099980354309,-0.0620666518807411,5.55315780639648,10.8303689956665,-0.559428989887238,0.0165683850646019,1.2756,199.029998779297,5.0,3.40828402366864,-0.0794019550085068,3.66194248199463,0.317081600427628,10.0,1.31400001049042,5.0,0.0,0.1,0.205419734120369,2.0,1.0,1.99111111111111,6.03060579299927,2.0,64.31,10.6565818786621,0.526666641235352,-0.385485857725143,0.087953120470047,130.081996917725,3.40828394889832,,0.304820567369461,177.68376159668,5.20382833480835,37.5643 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.95845627784729,-100.493698120117,0.0,53.0971946716309,-41.8556594848633,0.662332355976105,40.3053398132324,-30.7127113342285,4.0,0.0912870913743973,71.0493621826172,0.274824053049088,14.0,3.49963140487671,2.0,1.67999994754791,131.881317138672,244.344146728516,0.0,0.0,0.110649704933167,0.0,0.0,0.0,0.568477034568787,15.9979419708252,0.316199988126755,-0.0633222535252571,0.0,3.33209204673767,-0.32882097363472,0.00563787436112761,-0.3881,37.0099983215332,0.0,3.0,0.00235952413640916,2.37296271324158,0.0999824404716492,2.0,-0.231000006198883,3.0,0.0,0.0,0.309047251939774,0.0,0.0,4.0,3.18349146842957,1.0,20.23,0.0,0.431522965431213,-0.406800657510757,0.0683125704526901,52.0319986343384,3.0,0.0,0.186291113495827,173.736968994141,2.23167061805725,15.9188 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,3.70498728752136,-174.774993896484,,58.4855194091797,92.992446899414,0.307228475809097,94.90625,-68.4510803222656,5.0,1.39939546585083,528.716003417969,0.174644827842712,127.0,4.57270956039429,6.0,2.11999988555908,242.322525024414,314.759399414062,2.38110160827637,1.0,0.332711815834045,0.0,0.0,0.70710676908493,0.381281971931458,15.998703956604,0.906300008296967,-0.188510850071907,6.5518536567688,13.3283681869507,-0.446250051259995,0.0865993350744247,1.5689,352.029998779297,5.0,4.88888888888889,-0.145152628421783,7.87371730804443,0.821379661560059,10.0,1.65199995040894,7.0,0.0,0.25,0.349615871906281,2.0,1.0,2.77777777777778,9.84845161437988,2.0,46.53,15.5414896011353,0.618718028068542,-0.385328590869904,0.0160925760865211,156.095995903015,4.88888883590698,,0.184419602155685,149.330078125,6.78021812438965,44.0633 +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%2Fs1,8.65949440002441,-108.307487487793,0.0,47.3417472839355,410.049652099609,0.293146342039108,283.029968261719,-62.2529449462891,7.0,6.69780969619751,1800.93994140625,0.507878661155701,311.0,5.73178386688232,8.0,3.54999995231628,492.414672851562,530.482055664062,1.65096366405487,1.0,0.0759923309087753,1.0,0.0,0.0,0.143298432230949,15.9949197769165,2.50430011749268,-0.0219053737819195,9.32338905334473,22.3320922851562,-0.188433036208153,-0.0146848103031516,5.5024,2716.01000976562,1.0,5.89387755102041,0.00042645403300412,8.25395679473877,6.27151870727539,2.0,7.24399995803833,9.0,11.0,0.181818181818182,0.20405338704586,0.0,2.0,3.34710743801653,13.6337881088257,1.0,20.23,33.3320922851562,0.85670155286789,-0.385532915592194,0.1683239787817,256.218993186951,5.8938775062561,0.0,0.226271510124207,82.3650360107422,14.5432252883911,91.1478 +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-1,4.38555717468262,,,,,,,,4.0,2.06756949424744,615.638793945312,,-1474836480.0,5.78999280929565,4.0,2.23000001907349,,,0.0,0.0,0.114621914923191,0.0,0.0,0.0,,126.904472351074,,-0.0831901207566261,3.04182171821594,10.664740562439,,0.0192621946334839,1.8833,466.019989013672,0.0,2.93877551020408,0.00600936589762568,,,7.0,3.46499991416931,5.0,0.0,0.1,,1.0,0.0,2.28571428571429,,0.0,0.0,7.16618537902832,,-0.344098448753357,,122.105997085571,4.13265323638916,,,,9.43906593322754,46.008 +InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,3.56403827667236,-37.638858795166,1.0,13.7250537872314,263.164398193359,0.349363148212433,104.03182220459,-12.9160451889038,3.0,1.65494298934937,435.182708740234,0.579501986503601,81.0,4.89723062515259,5.0,1.78999996185303,303.160797119141,303.160797119141,0.0,0.0,0.19924034178257,0.0,1.0,0.0,0.116554163396358,14.0050830841064,-1.08749997615814,-0.104994580149651,0.0,9.99711132049561,-0.109684005379677,-0.105872131884098,-1.1714,504.029998779297,0.0,3.92,0.154904410243034,3.03352856636047,1.18265628814697,0.0,-1.30900001525879,6.0,0.0,0.222222222222222,0.143517374992371,0.0,0.0,2.3801652892562,5.78156518936157,3.0,48.69,5.4985556602478,0.883445858955383,-0.328877925872803,0.200376287102699,114.08699798584,3.92000007629395,0.0,0.274933874607086,39.9964027404785,5.76720476150513,36.3506 +InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,4.15168046951294,-237.869873046875,0.0,124.363464355469,-345.631042480469,0.183313235640526,1.66348934173584,-84.4444580078125,10.0,2.5200629234314,849.533142089844,0.46607369184494,70.0,7.27336740493774,4.0,1.24000000953674,4.6858491897583,355.002746582031,3.96540641784668,4.0,0.195325762033463,0.0,0.0,0.0,0.98680055141449,34.9739570617676,3.6340000629425,-0.0433839522302151,0.0,20.7104244232178,-0.670050799846649,-0.0667404532432556,4.7574,9.0600004196167,2.0,4.0,-0.00285590719431639,3.37241816520691,13.2059564590454,4.0,4.4520001411438,5.0,0.0,0.111111111111111,0.232284873723984,0.0,2.0,3.11111111111111,5.24443912506104,0.0,0.0,46.6579627990723,0.0131994727998972,-0.143226534128189,0.155406355857849,260.761993408203,4.0,0.0,0.201547130942345,350.31689453125,8.80336093902588,49.17 +InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,4.06471395492554,-176.038497924805,,82.9755401611328,129.19450378418,0.3036068379879,144.608810424805,-83.9805755615234,7.0,1.56121611595154,617.083984375,0.312854081392288,163.0,4.52101802825928,7.0,2.45000004768372,303.126251220703,434.298583984375,1.31037068367004,2.0,0.273807913064957,0.0,0.0,0.5,0.364592462778091,15.9959201812744,2.28220009803772,-0.19857931137085,5.66530609130859,13.9962759017944,-0.3690085709095,0.113355398178101,2.3059,469.019989013672,5.0,5.671875,-0.0566760562360287,9.77006149291992,5.20843696594238,6.0,1.80599999427795,8.0,0.0,0.307692307692308,0.351104497909546,1.0,2.0,4.1522491349481,12.1901369094849,2.0,26.3,9.99627590179443,0.635407507419586,-0.30733922123909,0.0904033333063126,164.118995666504,5.671875,,0.108124010264874,173.931762695312,7.61746168136597,51.052 +InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.61801147460938,-57.3388404846191,0.0,25.4220485687256,47.5237731933594,0.697343468666077,37.326602935791,-14.3631963729858,4.0,0.253546267747879,101.964263916016,0.359048396348953,14.0,3.81324791908264,2.0,1.46000003814697,149.010284423828,182.391021728516,0.0,0.0,0.144259199500084,0.0,0.0,0.0,0.405140966176987,34.9693794250488,0.307200014591217,-0.0369667001068592,0.0,5.28382921218872,-0.228900477290154,-0.0696160346269608,0.2175,52.0200004577637,0.0,3.0,0.034453134983778,1.26154816150665,0.0943718403577805,0.0,0.266000002622604,3.0,0.0,0.333333333333333,0.128921285271645,0.0,0.0,4.0,2.496985912323,1.0,20.23,0.0,0.594859063625336,-0.39399915933609,0.169725298881531,75.4739980697632,3.0,0.0,0.325046330690384,101.486518859863,2.99532055854797,17.8058 +InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.0,-37.9896392822266,,28.8726940155029,76.5774993896484,0.16666667163372,50.4386558532715,-10.6987447738647,0.0,0.666666686534882,233.878387451172,0.515548586845398,36.0,6.09337520599365,2.0,2.11999988555908,179.10009765625,281.622711181641,0.0,0.0,0.0,0.0,0.0,0.0,0.364042401313782,12.1500539779663,1.40339994430542,0.0,0.0,6.0,-0.134895518422127,0.0,1.6866,114.0,6.0,2.22222222222222,0.0,2.02867126464844,1.96953153610229,6.0,2.08200001716614,3.0,0.0,0.0,0.125002101063728,0.0,0.0,1.33333333333333,4.05732011795044,0.0,0.0,0.0,0.635957598686218,-0.211758151650429,6.43662290134017e-10,72.0659980773926,2.22222232818604,,0.499997198581696,102.522605895996,3.46410155296326,26.442 +InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.82424879074097,-196.356552124023,,109.333671569824,-188.477172851562,0.518916308879852,37.1880798339844,-75.1616744995117,0.0,2.64847993850708,895.823791503906,0.391183525323868,76.0,6.3452467918396,4.0,1.67999994754791,97.152214050293,324.0341796875,3.53277564048767,0.0,0.114106245338917,0.0,0.0,0.0,0.746194124221802,78.9204025268555,2.19840002059937,-0.0149421878159046,5.11154460906982,27.2901191711426,-0.512972772121429,-0.0450074598193169,3.6797,79.0400009155273,6.0,2.93877551020408,-0.0095881773158908,3.17953610420227,4.83296251296997,7.0,2.99399995803833,5.0,0.0,0.0,0.177630603313446,4.0,0.0,1.75,5.57642984390259,0.0,20.23,154.064392089844,0.253805875778198,-0.356754779815674,4.98444396868081e-10,327.776995658875,2.93877553939819,,0.429825872182846,285.62939453125,9.4937973022461,51.2068 +InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,4.52549123764038,-150.919281005859,0.0,78.0882034301758,94.7380142211914,0.33417209982872,120.283515930176,-67.2178421020508,2.0,2.07195544242859,802.380126953125,0.503200113773346,183.0,5.38518095016479,7.0,2.77999997138977,270.063720703125,405.575958251953,2.38110160827637,1.0,0.12397638708353,0.0,0.0,0.0,0.393645852804184,15.9949178695679,2.15179991722107,-0.0403015948832035,11.7705345153809,15.3320922851562,-0.338847935199738,-0.018432579934597,2.9176,443.010009765625,11.0,5.18559556786704,-0.00318840402178466,7.86383056640625,4.6302433013916,14.0,2.26600003242493,8.0,0.0,0.133333333333333,0.317412972450256,2.0,0.0,2.75,10.3943214416504,1.0,17.07,15.3283681869507,0.606354117393494,-0.2876997590065,0.0984871536493301,172.141995429993,5.18559551239014,,0.144962221384048,175.325698852539,7.68175077438354,56.3165 +InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,3.96469044685364,-87.3399810791016,0.0,48.5693855285645,259.942932128906,0.375631362199783,170.133453369141,-40.8451309204102,10.0,1.28977942466736,364.535552978516,0.449306905269623,107.0,4.15400981903076,7.0,2.11999988555908,363.799835205078,421.791137695312,0.0,1.0,0.268475741147995,0.0,0.0,0.5,0.222079366445541,15.9959182739258,-0.516300022602081,-0.166817396879196,2.30526971817017,9.99627590179443,-0.186760872602463,0.0585951693356037,2.1298,535.02001953125,0.0,7.11111111111111,-0.0217748712748289,10.9048271179199,0.266565680503845,3.0,2.62400007247925,8.0,4.0,0.666666666666667,0.398768335580826,0.0,1.0,7.0,12.6063795089722,2.0,26.3,7.99627590179443,0.777920663356781,-0.31593582034111,0.0539740882813931,128.085996627808,7.11111116409302,1.0,0.0810014680027962,103.856910705566,6.8520302772522,40.775 +InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,4.22474479675293,-36.6811485290527,0.0,31.5220108032227,229.959121704102,0.32842031121254,121.468109130859,-14.3474464416504,9.0,1.83711731433868,675.666687011719,0.559531450271606,52.0,7.41219234466553,3.0,2.23000001907349,310.54931640625,391.139495849609,0.0,0.0,0.0244091507047415,0.0,0.0,0.0,0.206039518117905,31.9720706939697,2.65779995918274,-0.00873476453125477,0.0,11.3395700454712,-0.0937802195549011,-0.00707833096385002,3.3166,604.010009765625,0.0,2.31952662721893,0.00255358102731407,4.59343147277832,7.0639009475708,0.0,3.41100001335144,4.0,0.0,0.25,0.213013127446175,0.0,0.0,8.0,7.44055223464966,0.0,25.3,9.0,0.793960452079773,-0.149546504020691,0.17827020585537,128.154998779297,2.31952667236328,0.0,0.204378947615623,80.5901947021484,8.22474479675293,47.097 +InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,4.15970230102539,-222.589660644531,,66.9540863037109,191.934280395508,0.199860855937004,157.983978271484,-105.56901550293,4.0,1.8779730796814,723.374877929688,0.261620342731476,195.0,4.48631858825684,8.0,2.00999999046326,333.105316162109,351.943054199219,4.50879764556885,2.0,0.57926207780838,0.0,0.0,1.06904494762421,0.297655642032623,15.9992895126343,-0.162100002169609,-0.393903344869614,8.09800910949707,17.1587371826172,-0.469324797391891,0.214499562978745,0.842,466.049987792969,4.0,5.915,-0.129430592060089,11.6667966842651,0.0262764096260071,13.0,0.460999995470047,9.0,0.0,0.266666666666667,0.377197057008743,3.0,2.0,3.2256,13.9511137008667,5.0,78.62,22.0960388183594,0.702344357967377,-0.34601041674614,0.0197766050696373,198.112995147705,5.91499996185303,,0.143960654735565,141.171035766602,8.4423942565918,53.5334 +InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,2.98839116096497,-68.1253509521484,0.0,28.1931972503662,170.637252807617,0.406344592571259,85.8070220947266,-23.0017890930176,8.0,0.994195580482483,263.454132080078,0.608396947383881,65.0,3.68244814872742,5.0,1.89999997615814,254.138214111328,233.424255371094,0.0,1.0,0.191857397556305,0.0,0.0,0.0,0.247308269143105,15.9982585906982,-1.01769995689392,-0.0930832847952843,1.80720400810242,7.66418409347534,-0.201769694685936,0.00166334968525916,0.3166,305.019989013672,0.0,5.14285714285714,-0.00427390495315194,6.44729042053223,1.03571331501007,3.0,1.87999999523163,6.0,4.0,0.571428571428571,0.377853721380234,0.0,1.0,7.2,7.70158386230469,2.0,40.13,4.66418409347534,0.752691745758057,-0.35136878490448,0.0704597383737564,104.063997268677,5.14285707473755,0.0,0.0924019813537598,83.5009613037109,5.18388891220093,29.8355 +InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,2.84492707252502,-27.4925518035889,0.0,13.6586685180664,209.942092895508,0.643463611602783,76.8024291992188,-8.26886653900146,7.0,1.52333450317383,283.377380371094,0.502746939659119,34.0,5.21048736572266,3.0,2.00999999046326,255.354797363281,263.300476074219,0.0,0.0,0.070335641503334,0.0,0.0,0.0,0.150989413261414,15.9949159622192,-0.779100000858307,-0.0165177080780268,0.0,6.33209180831909,-0.091407984495163,-0.0177779365330935,1.5574,358.010009765625,0.0,2.34375,-0.000879490573424846,2.96496176719666,0.606996834278107,0.0,1.51699995994568,4.0,2.0,0.333333333333333,0.181449800729752,0.0,0.0,2.66666666666667,5.1540675163269,1.0,20.23,1.0,0.849010586738586,-0.389563649892807,0.179350942373276,88.0649976730347,2.34375,0.0,0.24538266658783,45.412712097168,5.36142730712891,31.2058 +InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,3.02333450317383,-43.5966949462891,0.0,26.8669261932373,267.500030517578,0.607556700706482,134.234649658203,-17.498607635498,7.0,1.01166725158691,244.452728271484,0.571383416652679,54.0,3.90619826316833,5.0,2.00999999046326,334.437316894531,326.046844482422,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.166770100593567,15.9979429244995,-1.54939997196198,-0.0336307436227798,0.0,6.33209180831909,-0.108618468046188,-0.00744553282856941,1.559,358.010009765625,0.0,6.0,-0.000603174732532352,6.77042150497437,2.40064024925232,0.0,1.9889999628067,6.0,4.0,0.666666666666667,0.389279186725616,0.0,0.0,6.0,7.94303369522095,1.0,20.23,3.33209204673767,0.833229899406433,-0.421716451644897,0.05625881254673,88.0649976730347,6.0,0.0,0.0913689360022545,66.9372863769531,4.98274755477905,31.2278 +InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,1.90403020381927,-48.4257392883301,0.0,25.1053237915039,167.667434692383,0.507239401340485,79.2752990722656,-15.6453838348389,6.0,0.347600698471069,142.036056518555,0.428512752056122,31.0,3.53932857513428,3.0,1.67999994754791,245.373672485352,266.570068359375,0.0,1.0,0.27106586098671,0.0,0.0,0.5,0.240517094731331,16.0060234069824,0.271499991416931,-0.165058046579361,0.5,5.99627590179443,-0.149887815117836,0.0493601150810719,0.5694,139.020004272461,0.0,3.2,-0.0141551475971937,4.4611930847168,0.0737122520804405,3.0,0.663999974727631,4.0,0.0,0.4,0.344910353422165,0.0,1.0,5.33333333333333,5.62419986724854,2.0,26.3,2.33209204673767,0.75948292016983,-0.339879035949707,0.0601187683641911,80.0419979095459,3.20000004768372,1.0,0.146667420864105,77.7062377929688,4.02360343933105,22.307 +InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.14749979972839,-27.1413898468018,0.0,17.8774108886719,143.909881591797,0.718521237373352,57.3479118347168,-7.44413280487061,6.0,0.813052535057068,198.163223266602,0.370769321918488,24.0,4.0960111618042,2.0,1.89999997615814,209.091125488281,228.620727539062,1.0,1.0,0.120105996727943,0.0,0.0,0.0,0.237651482224464,16.0059242248535,0.480399996042252,-0.0240783374756575,0.0,5.33209180831909,-0.0989577993750572,-0.0323649272322655,1.2314,195.009994506836,1.0,2.22222222222222,-0.00360973225906491,2.07091641426086,0.23078416287899,1.0,0.731000006198883,3.0,2.0,0.2,0.123086877167225,0.0,0.0,3.0,4.16307163238525,1.0,17.07,0.0,0.762348532676697,-0.384554028511047,0.190679043531418,76.0539979934692,2.22222232818604,0.0,0.31187179684639,65.1812362670898,4.48559856414795,25.519 +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%29,5.96253728866577,,1.0,,,,,,5.0,2.58962941169739,862.743591308594,,-359738400.0,5.05649995803833,5.0,1.78999996185303,,,1.0,0.0,0.426204115152359,0.0,2.0,0.0,,31.9728298187256,-1.1570999622345,-0.297101676464081,6.88320255279541,28.0565242767334,,0.0765573084354401,2.0004,817.070007324219,0.0,3.80622837370242,-0.0230585914105177,,1.33888041973114,6.0,-0.279000014066696,6.0,0.0,0.0769230769230769,,1.0,0.0,1.8595041322314,,6.0,17.33,11.6923589706421,,-0.302646368741989,,148.123996734619,6.80529308319092,0.0,,,9.9805326461792,47.5849 +InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,3.47661900520325,-196.988174438477,,81.2725830078125,4.72979879379272,0.320595443248749,83.1907043457031,-79.8867340087891,4.0,1.4992208480835,524.327514648438,0.337022989988327,153.0,3.531898021698,7.0,1.78999996185303,205.135269165039,335.119506835938,1.31037068367004,1.0,0.337454110383987,0.0,0.0,0.650697648525238,0.494168519973755,16.0169982910156,-0.0353999994695187,-0.197711333632469,7.06555128097534,15.2693929672241,-0.485742032527924,0.0887116268277168,1.9046,244.050003051758,5.0,5.0242214532872,-0.031949657946825,5.7219352722168,0.00125315994955599,12.0,2.2409999370575,8.0,0.0,0.230769230769231,0.286074817180634,2.0,1.0,3.0,8.00532150268555,2.0,72.12,14.8229207992554,0.505831480026245,-0.318528324365616,0.104942262172699,174.090995788574,5.02422142028809,,0.180291295051575,200.405471801758,6.88960790634155,46.6035 +InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,3.95518612861633,-56.007137298584,0.0,30.7385749816895,264.052276611328,0.525565028190613,139.774169921875,-23.1271324157715,9.0,1.8014749288559,391.716217041016,0.35377237200737,74.0,4.37945222854614,5.0,2.23000001907349,338.492065429688,359.979431152344,0.0,0.0,0.0831926763057709,0.0,0.0,0.0,0.180271416902542,15.9979429244995,-1.26059997081757,-0.0340108722448349,3.49413561820984,8.33209228515625,-0.135632872581482,-0.00637883879244328,2.1951,604.010009765625,0.0,6.125,-0.00116552773397416,5.87760972976685,1.58911240100861,0.0,2.85500001907349,6.0,6.0,0.625,0.26565146446228,0.0,0.0,4.5,8.54881191253662,1.0,20.23,6.66418409347534,0.81972861289978,-0.421305805444717,0.07172791659832,112.086997032166,6.125,0.0,0.240736812353134,74.4398193359375,6.56009769439697,40.3918 +InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,5.76478433609009,-72.4273223876953,0.0,49.991813659668,364.156646728516,0.377928704023361,249.169692993164,-39.6146049499512,13.0,2.38239216804504,587.341979980469,0.395486861467361,203.0,4.09477138519287,10.0,2.67000007629395,455.556610107422,501.817596435547,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.167106434702873,16.0059261322021,-2.47180008888245,-0.0234891343861818,2.17015647888184,12.3320922851562,-0.132418781518936,-0.0351925380527973,4.1062,1140.01000976562,1.0,10.0833333333333,-0.00172985868994147,19.5585842132568,6.10979509353638,1.0,4.98999977111816,11.0,9.0,0.75,0.446076154708862,0.0,0.0,12.0,21.0737552642822,1.0,17.07,9.33209228515625,0.832893550395966,-0.385164618492126,0.0298453364521265,160.130995750427,10.0833330154419,0.0,0.0420531369745731,91.3999633789062,9.27220916748047,57.908 +InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,4.3556342124939,-75.377555847168,,35.761547088623,198.591293334961,0.444610953330994,112.134239196777,-28.9881134033203,5.0,2.53266263008118,709.911804199219,0.430959016084671,124.0,4.81031608581543,6.0,2.55999994277954,291.581756591797,326.180053710938,0.333333343267441,0.0,0.0558780655264854,0.0,0.0,0.0,0.241802349686623,15.9949178695679,1.86580002307892,-0.0179907437413931,6.01988220214844,12.3320922851562,-0.196003645658493,-0.0117741152644157,3.0798,652.010009765625,5.0,3.80622837370242,-0.00129565340466797,4.96545600891113,3.48120975494385,7.0,3.28699994087219,7.0,1.0,0.166666666666667,0.204816192388535,2.0,0.0,2.49307479224377,8.18812561035156,0.0,20.23,10.3320922851562,0.758197665214539,-0.360430359840393,0.156088009476662,148.119996070862,3.80622839927673,,0.23749041557312,92.990463256836,7.96372127532959,51.4238 +InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,3.67362785339355,-103.282203674316,,65.6268005371094,41.4034080505371,0.278834581375122,81.5084075927734,-39.6172027587891,2.0,1.64965069293976,579.768676757812,0.130675837397575,90.0,5.61879587173462,5.0,2.33999991416931,212.492752075195,383.582092285156,0.5,0.0,0.0492447651922703,1.0,0.0,0.0,0.446030586957932,34.9693794250488,2.47560000419617,-0.0244551934301853,7.41257619857788,11.9517374038696,-0.269257128238678,-0.000940461060963571,3.0684,271.010009765625,5.0,4.0,0.000692020868882537,5.60756826400757,6.12859535217285,8.0,2.72199988365173,6.0,0.0,0.2,0.280911058187485,2.0,1.0,2.28571428571429,7.92162132263184,0.0,0.0,10.9034748077393,0.553969442844391,-0.210814878344536,0.0299050901085138,143.551996231079,4.0,,0.262213498353958,171.089340209961,6.43485832214355,46.09 +InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.88737678527832,-214.214767456055,,119.93212890625,-149.993789672852,0.477038651704788,56.8640403747559,-90.071174621582,2.0,2.79061579704285,1178.51342773438,0.268323808908463,99.0,4.83066987991333,5.0,1.78999996185303,135.238784790039,322.243560791016,3.53277564048767,0.0,0.161750257015228,0.0,0.0,0.0,0.678363859653473,126.90552520752,1.24440002441406,-0.0373349040746689,6.60385465621948,30.6301174163818,-0.509463369846344,-0.0306542292237282,2.47308,86.0400009155273,5.0,3.6,0.0178541671484709,3.97970604896545,1.54853141307831,9.0,2.42199993133545,6.0,0.0,0.0,0.222862869501114,4.0,0.0,1.97530864197531,6.31214570999146,1.0,44.02,158.566802978516,0.321636140346527,-0.358296006917953,2.68112421153432e-09,367.890995979309,3.59999990463257,,0.369516164064407,285.232574462891,9.6200532913208,58.2558 +InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,3.03263783454895,-246.108169555664,,90.7214050292969,-41.2573890686035,0.274702072143555,73.9778518676758,-99.8784637451172,3.0,1.29581725597382,425.601318359375,0.129190504550934,98.0,3.47840285301208,4.0,1.67999994754791,182.287078857422,331.050048828125,1.65096366405487,0.0,0.348640501499176,0.0,0.0,0.0,0.550830662250519,19.0020351409912,1.01900005340576,-0.179146513342857,5.85380077362061,14.4933252334595,-0.6064293384552,0.0890256240963936,2.4267,157.050003051758,5.0,3.39506172839506,-0.13411046564579,4.25874662399292,1.03836095333099,7.0,1.32000005245209,5.0,0.0,0.0833333333333333,0.233451247215271,3.0,0.0,2.49307479224377,6.60678768157959,1.0,26.02,21.9109992980957,0.449169307947159,-0.302478641271591,0.0213785860687494,174.075994491577,3.3950617313385,,0.334019750356674,223.544479370117,5.82125902175903,35.8144 +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%2C1-2H3,9.37305450439453,-241.349472045898,,106.344146728516,36.5536499023438,0.328552484512329,123.883323669434,-115.80436706543,4.0,4.4690318107605,1141.31848144531,0.255085617303848,189.0,4.39896202087402,6.0,1.78999996185303,258.186950683594,448.956237792969,5.45069169998169,0.0,0.182835400104523,0.0,0.0,0.0,0.461909025907516,16.0008010864258,-4.31040000915527,0.00676719145849347,7.58543252944946,19.8783264160156,-0.502999782562256,-0.0217955131083727,3.7685,569.070007324219,5.0,6.25,-0.0448708906769753,6.59869480133057,18.5795478820801,13.0,4.0939998626709,7.0,1.0,0.235294117647059,0.227333381772041,4.0,0.0,3.48444444444444,10.3680601119995,0.0,111.87,31.2266788482666,0.538091003894806,-0.410298824310303,0.0863917246460915,228.11899471283,6.25,,0.277163773775101,221.63330078125,14.8610677719116,64.4568 +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,4.26117849349976,,0.0,,,,,,0.0,1.95791816711426,669.868774414062,,230196192.0,2.72999739646912,6.0,2.23000001907349,,,0.5,1.0,0.149913445115089,0.0,1.0,0.0,,34.9688529968262,-0.642799973487854,-0.0812104940414429,7.00166988372803,13.664740562439,,-0.00811877008527517,0.9952,520.030029296875,0.0,4.296875,0.0126525918021798,,0.413191825151443,6.0,3.64199995994568,7.0,0.0,0.153846153846154,,1.0,1.0,2.49307479224377,,2.0,24.39,9.66474056243896,,-0.301382839679718,,148.123996734619,5.671875,,,,8.18002986907959,45.0881 +InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,1.31649661064148,-28.8568782806396,0.0,10.6691837310791,155.353485107422,0.5,48.4389953613281,-7.01573467254639,4.0,0.16666667163372,99.7112579345703,0.322810709476471,14.0,4.39873313903809,2.0,1.46000003814697,199.237609863281,199.237609863281,0.0,0.0,0.0673389583826065,0.0,0.0,0.0,0.180502668023109,14.0092763900757,-1.47660005092621,-0.0168347395956516,0.0,3.33237051963806,-0.118693128228188,-0.0336694791913033,-2.5298,109.019996643066,0.0,3.0,0.0168347395956516,1.61156284809113,2.18034744262695,0.0,-1.34200000762939,3.0,0.0,0.333333333333333,0.148615390062332,0.0,0.0,4.0,3.03217625617981,2.0,55.28,0.0,0.819497346878052,-0.361754268407822,0.182044491171837,52.0359992980957,3.0,0.0,0.286468327045441,43.8841209411621,2.56891417503357,19.7782 +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%2C1-2H3,7.52440166473389,-531.908203125,0.0,195.590866088867,-146.355987548828,0.235388368368149,114.138832092285,-296.024841308594,3.0,4.62962627410889,1764.46069335938,0.508551359176636,330.0,5.84320592880249,9.0,2.45000004768372,205.088836669922,471.702911376953,8.66441917419434,0.0,0.24576410651207,0.0,0.0,0.0,0.631488919258118,34.9720077514648,3.67840003967285,-0.0381821095943451,11.9187173843384,30.471134185791,-0.95575213432312,-0.145644918084145,6.0373,736.059997558594,10.0,6.24567474048443,0.0521703064441681,7.58375930786133,13.5306262969971,7.0,4.97800016403198,10.0,0.0,0.0909090909090909,0.228439196944237,8.0,0.0,3.34710743801653,11.8882808685303,0.0,40.46,61.7035903930664,0.368511110544205,-0.357257932424545,0.116958893835545,353.974990844727,6.24567461013794,0.0,0.245122179389,351.44482421875,14.2394018173218,88.3816 +InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,4.18244075775146,-44.8801116943359,0.0,40.0230522155762,19.136323928833,0.486536622047424,45.6233787536621,-13.134349822998,0.0,3.24672412872314,467.877197265625,0.377925962209702,29.0,7.366943359375,2.0,1.67999994754791,155.895217895508,292.654113769531,0.0,0.0,0.0575945116579533,0.0,1.0,0.0,0.467305570840836,78.9185180664062,1.16419994831085,-0.0193895921111107,2.38110160827637,14.9922456741333,-0.153355479240417,-0.0199024472385645,2.5106,139.020004272461,0.0,1.63265306122449,0.0104947844520211,1.94545209407806,1.35536158084869,0.0,2.30599999427795,3.0,0.0,0.0,0.134779632091522,0.0,0.0,0.979591836734694,3.79201221466064,0.0,28.24,0.0,0.532694458961487,-0.188665255904198,0.18053874373436,160.014999389648,1.63265311717987,0.0,0.306421756744385,136.758895874023,5.88737630844116,32.019 +InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.28457045555115,-123.214866638184,,85.9960556030273,17.9778614044189,0.421857237815857,93.6151809692383,-52.2191581726074,1.0,1.64871752262115,551.184143066406,0.124999493360519,74.0,4.49892520904541,4.0,2.11999988555908,220.891754150391,369.730987548828,2.38110160827637,0.0,0.125796630978584,0.0,0.0,0.0,0.478789955377579,34.9688529968262,2.0576000213623,-0.0284726526588202,6.4474196434021,12.1179227828979,-0.290734350681305,-0.0203841160982847,2.52008,166.020004272461,4.0,3.40828402366864,-0.0315805450081825,3.4654712677002,4.233717918396,8.0,1.63699996471405,5.0,0.0,0.0,0.176245734095573,3.0,0.0,1.75,6.09766435623169,1.0,23.79,14.8443031311035,0.521210014820099,-0.422630935907364,0.0160961095243692,145.547996520996,3.40828394889832,,0.415576249361038,202.91389465332,6.31315803527832,40.904 +InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.07722210884094,-82.1037673950195,0.0,81.8421478271484,-116.028602600098,0.384534329175949,41.1505508422852,-28.7940502166748,5.0,0.742307484149933,250.480194091797,0.63720977306366,19.0,5.76899528503418,2.0,1.35000002384186,117.337272644043,350.703155517578,0.0,1.0,0.0976628810167313,1.0,0.0,0.0,0.665422797203064,34.9710578918457,1.74279999732971,-0.0319355763494968,1.0,9.85521221160889,-0.234111845493317,-0.0436616763472557,2.5017,5.03000020980835,0.0,2.25,0.0267658121883869,1.67009437084198,3.03735184669495,2.0,2.64199995994568,3.0,0.0,0.0,0.203877523541451,0.0,2.0,4.0,2.75971102714539,0.0,0.0,0.0,0.334577172994614,-0.144798561930656,3.68428274000188e-11,130.380996704102,2.25,0.0,0.394829958677292,233.365875244141,4.47903060913086,25.642 +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%29,4.65874338150024,-131.553161621094,,48.3031311035156,277.180236816406,0.249498307704926,181.045837402344,-63.0013275146484,5.0,2.05048894882202,802.583129882812,0.333369135856628,201.0,4.6828875541687,8.0,2.23000001907349,378.042083740234,399.1396484375,2.40685200691223,1.0,0.361402928829193,0.0,0.0,0.5,0.210609763860703,15.995922088623,1.40919995307922,-0.313795208930969,6.4474196434021,16.8272018432617,-0.274696379899979,0.216979131102562,1.9836,751.039978027344,5.0,5.915,-0.09962410479784,10.7409057617188,1.98584461212158,11.0,1.86500000953674,9.0,0.0,0.2,0.335547208786011,3.0,0.0,3.8109640831758,13.7575225830078,3.0,45.06,18.8269233703613,0.78939026594162,-0.32553631067276,0.0785718932747841,192.132995605469,5.91499996185303,,0.140698492527008,100.861839294434,9.4819402694702,62.1218 +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%2C1-2H3,8.70742702484131,-376.348663330078,0.0,144.434844970703,82.7918701171875,0.203916251659393,192.49169921875,-218.452987670898,9.0,4.97243309020996,1099.60949707031,0.443756103515625,247.0,5.01833963394165,8.0,1.46000003814697,331.622802734375,558.265380859375,3.30192732810974,0.0,0.571382164955139,0.0,1.0,0.0,0.428683489561081,34.971061706543,3.70840001106262,-0.443670034408569,3.48040437698364,38.3745613098145,-0.648369789123535,0.329808801412582,5.3687,535.090026855469,3.0,6.9632,-0.25175353884697,5.14047956466675,13.7522306442261,11.0,4.17500019073486,9.0,0.0,0.333333333333333,0.0859455466270447,4.0,2.0,4.56599286563615,11.4761447906494,3.0,82.48,60.8240852355957,0.571316540241241,-0.309416651725769,0.124630577862263,339.502995491028,6.96320009231567,3.0,0.427442014217377,248.830932617188,13.6315879821777,77.658 +InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,3.62482666969299,-124.078125,,59.364185333252,107.585655212402,0.359585016965866,102.671318054199,-49.9459533691406,4.0,1.55377316474915,552.240356445312,0.404513984918594,113.0,4.7842755317688,6.0,2.23000001907349,255.061004638672,324.719757080078,1.31037068367004,1.0,0.137390077114105,0.0,0.0,0.0,0.366365283727646,15.9949178695679,-0.166600003838539,-0.0364430397748947,8.42163562774658,11.4982776641846,-0.308240801095963,-0.0264582820236683,1.8615,374.019989013672,6.0,4.13265306122449,0.00258159916847944,6.73094415664673,0.0277555603533983,9.0,0.372000008821487,7.0,1.0,0.181818181818182,0.322076588869095,2.0,0.0,2.5,8.82435703277588,2.0,43.09,8.8303689956665,0.633634686470032,-0.302669763565063,0.0641861781477928,138.104996681213,4.13265323638916,,0.17304502427578,147.475341796875,6.50210618972778,45.4759 +InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,1.8791766166687,-38.2712821960449,0.0,22.9653606414795,182.513214111328,0.731956720352173,82.134521484375,-12.4072093963623,5.0,0.365148365497589,145.791488647461,0.442305773496628,19.0,3.94567322731018,2.0,1.78999996185303,253.352172851562,256.758941650391,0.0,0.0,0.0831938609480858,0.0,0.0,0.0,0.2185098528862,15.9979419708252,0.124200001358986,-0.0340047217905521,1.0,4.33209180831909,-0.11805160343647,-0.00635155150666833,0.6347,176.009994506836,0.0,2.25,-0.00124065729323775,1.83884334564209,0.0154256401583552,0.0,0.578999996185303,3.0,2.0,0.25,0.107856839895248,0.0,0.0,4.0,3.85386657714844,1.0,20.23,0.0,0.7814901471138,-0.421345174312592,0.164904460310936,64.0429983139038,2.25,0.0,0.357953071594238,70.8389511108398,3.73167061805725,21.9238 +InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,6.37831497192383,-72.0932846069336,0.0,62.9058456420898,228.046768188477,0.287921130657196,173.873306274414,-35.0805625915527,10.0,3.70679569244385,698.294372558594,0.356668919324875,122.0,5.6069598197937,8.0,2.11999988555908,357.323181152344,486.599578857422,0.0,0.0,0.0553007423877716,0.0,0.0,0.0,0.265673071146011,31.973072052002,0.754199981689453,-0.0291747413575649,0.0,15.6791410446167,-0.148157298564911,-0.0144477123394608,3.2728,639.02001953125,0.0,9.0,0.0287320986390114,11.5020017623901,0.568817615509033,0.0,3.71399998664856,9.0,2.0,0.777777777777778,0.402404218912125,0.0,0.0,9.14285714285714,13.2226324081421,0.0,50.6,9.33957004547119,0.734326899051666,-0.166103914380074,0.0426643118262291,160.22200012207,9.0,0.0,0.0874634012579918,129.276412963867,8.69213008880615,55.232 +InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.84973108768463,-43.1859016418457,0.0,33.5376968383789,108.368156433105,0.643164932727814,68.0833587646484,-13.7668266296387,0.0,0.566487431526184,211.321029663086,0.529670774936676,36.0,5.71635961532593,2.0,1.89999997615814,213.574371337891,291.095306396484,0.0,0.0,0.0791397169232368,0.0,1.0,0.0,0.330027043819427,14.0030765533447,-0.281399995088577,-0.0437007546424866,0.0,6.33237028121948,-0.135472178459167,0.000813454913441092,1.0816,91.0100021362305,3.0,2.22222222222222,0.00331744039431214,2.14247751235962,0.079185962677002,6.0,-0.0410000011324883,3.0,0.0,0.0,0.175429627299309,0.0,2.0,1.33333333333333,3.777024269104,1.0,12.89,0.0,0.669972956180573,-0.264029264450073,3.66515734429029e-10,74.0619983673096,2.22222232818604,0.0,0.432760506868362,105.206214904785,3.33396482467651,24.237 +InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,2.61535501480103,-31.1619071960449,0.0,20.2337913513184,244.532669067383,0.59903472661972,107.696701049805,-11.1457958221436,6.0,0.807677507400513,210.80305480957,0.354066967964172,38.0,4.67864179611206,4.0,1.89999997615814,301.103210449219,335.3193359375,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.158162385225296,14.0090990066528,-1.55099999904633,-0.0120891109108925,0.0,5.16618537902832,-0.0871238335967064,-0.00252518872730434,0.4185,294.010009765625,0.0,5.0,-0.000196016000700183,4.53242158889771,2.40560102462769,0.0,1.35300004482269,5.0,3.0,0.6,0.316469609737396,0.0,0.0,5.33333333333333,6.00088024139404,1.0,27.64,2.16618514060974,0.841837644577026,-0.363880604505539,0.0984782353043556,74.0619983673096,5.0,0.0,0.146228939294815,56.5705261230469,4.40577745437622,29.4141 +InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.07471776008606,-92.7859573364258,0.0,50.9726676940918,-85.3328552246094,0.336679548025131,27.1255054473877,-25.9300098419189,6.0,1.70443499088287,310.086273193359,0.336266696453094,29.0,5.65861177444458,3.0,1.46000003814697,97.0638275146484,279.460510253906,0.0,0.0,0.149364098906517,0.0,0.0,0.0,0.65267425775528,34.9710578918457,2.2056999206543,-0.0248940158635378,2.0,10.8552122116089,-0.332018136978149,-0.0746820494532585,2.0714,70.0299987792969,0.0,3.2,-3.46944695195361e-18,1.79455101490021,4.8651123046875,0.0,2.37899994850159,4.0,0.0,0.4,0.140863060951233,0.0,0.0,3.0,3.443439245224,0.0,0.0,8.71275329589844,0.34732574224472,-0.213589757680893,0.208796977996826,142.391996383667,3.20000004768372,0.0,0.270052284002304,182.396682739258,5.39324426651001,31.081 +InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,3.6056342124939,-84.7350997924805,,47.6949081420898,177.94270324707,0.49431374669075,120.71964263916,-34.7738800048828,3.0,1.47501540184021,485.912841796875,0.35080361366272,102.0,4.73172187805176,6.0,2.33999991416931,294.163055419922,335.776031494141,0.333333343267441,0.0,0.0561559088528156,0.0,0.0,0.0,0.283199459314346,15.9949169158936,0.470400005578995,-0.0182655863463879,7.00378656387329,10.3320922851562,-0.206477880477905,-0.011628333479166,2.3447,394.010009765625,5.0,4.0,-0.000778950634412467,6.92669820785522,0.221276164054871,7.0,2.37100005149841,7.0,1.0,0.2,0.34477424621582,2.0,0.0,2.6508875739645,8.73444652557373,0.0,20.23,6.33209180831909,0.716800570487976,-0.360424399375916,0.0519233606755733,124.097996711731,4.0,,0.155044302344322,116.220359802246,6.17082834243774,42.1018 +InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,4.50844240188599,-328.781921386719,,105.441566467285,-37.1114768981934,0.259337365627289,89.0739517211914,-145.005706787109,2.0,2.33019018173218,827.103698730469,0.284739345312119,147.0,3.91351795196533,5.0,1.57000005245209,201.963821411133,337.669921875,6.08364343643188,0.0,0.44661208987236,1.0,0.0,1.01626551151276,0.542072772979736,78.9183349609375,0.137700006365776,-0.121785074472427,5.08567523956299,23.2541599273682,-0.745471119880676,-0.0694768130779266,2.4072,231.070007324219,5.0,5.36507936507936,0.0156904235482216,4.62953615188599,0.0189612898975611,13.0,1.36099994182587,6.0,0.0,0.2,0.171253398060799,5.0,1.0,2.57142857142857,8.242431640625,1.0,92.35,50.1406707763672,0.457927227020264,-0.381172746419907,0.0344762094318867,269.99399471283,5.36507940292358,,0.403852581977844,239.075302124023,9.14608192443848,56.5683 +InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.48580765724182,-222.474670410156,,94.8834915161133,-110.467483520508,0.396290302276611,52.4776268005371,-85.4027862548828,2.0,1.72222471237183,628.995300292969,0.279679358005524,99.0,4.39979314804077,5.0,1.78999996185303,136.704467773438,279.402069091797,3.53277564048767,0.0,0.219699308276176,0.0,0.0,0.0,0.643884181976318,34.9701538085938,1.41680002212524,-0.0362809859216213,6.60385465621948,15.4017524719238,-0.579547643661499,-0.0604977905750275,2.57068,86.0400009155273,5.0,3.6,0.0258598495274782,3.90563297271729,2.00732231140137,9.0,1.52999997138977,6.0,0.0,0.0,0.2337466776371,4.0,0.0,1.97530864197531,6.05528688430786,1.0,44.02,25.1841659545898,0.356115818023682,-0.356726050376892,1.03840192000604e-09,184.988995552063,3.59999990463257,,0.3550044298172,247.171966552734,6.81691455841064,42.8418 +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%29,4.60340785980225,-217.63427734375,0.0,114.026565551758,57.3576278686523,0.359549582004547,143.111938476562,-110.359794616699,5.0,2.21659779548645,780.319885253906,0.231047719717026,155.0,5.09210109710693,7.0,2.00999999046326,282.222961425781,456.821411132812,2.40685200691223,1.0,0.186987280845642,0.0,0.0,0.0,0.443444132804871,34.9701538085938,1.6985000371933,-0.0831747055053711,7.57937431335449,17.5679378509521,-0.429184228181839,-0.00109663745388389,3.9914,328.040008544922,6.0,5.0242214532872,-0.022501839324832,8.29017543792725,2.88490223884583,9.0,2.10400009155273,8.0,1.0,0.153846153846154,0.35074707865715,3.0,1.0,3.32409972299169,10.34983253479,2.0,32.59,18.1761169433594,0.556555867195129,-0.348026484251022,0.0458736903965473,209.010994911194,5.02422142028809,,0.153130203485489,224.865325927734,8.60137176513672,56.4768 +InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,3.52333450317383,-25.368408203125,0.0,13.0421209335327,290.165771484375,0.561690390110016,118.135780334473,-9.18805408477783,8.0,1.26166725158691,301.117340087891,0.524305582046509,74.0,3.92593622207642,6.0,2.11999988555908,326.175323486328,309.077575683594,0.0,0.0,0.0834003686904907,0.0,0.0,0.0,0.0994231551885605,15.9979429244995,-1.83739995956421,-0.0336307436227798,0.0,7.33209180831909,-0.0700426995754242,-0.00744553282856941,1.9491,473.010009765625,0.0,7.0,-0.000603174732532352,8.32558250427246,3.37603878974915,0.0,2.55800008773804,7.0,5.0,0.714285714285714,0.395228803157806,0.0,0.0,7.2,9.67747688293457,1.0,20.23,4.33209180831909,0.900576829910278,-0.421717911958694,0.0533597990870476,100.0759973526,7.0,0.0,0.0863351225852966,36.0095634460449,5.68985414505005,35.8448 +InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,4.06294870376587,-191.829040527344,0.0,137.52685546875,150.123138427734,0.342278242111206,228.330551147461,-116.029991149902,0.0,2.142906665802,786.099060058594,0.38832825422287,126.0,5.09952116012573,5.0,2.45000004768372,377.492309570312,525.804138183594,6.08364343643188,3.0,0.247973918914795,1.0,0.0,0.0,0.375902891159058,16.0060253143311,1.29209995269775,-0.0791632160544395,10.5838384628296,14.6641836166382,-0.31714540719986,-0.00159189652185887,2.0119,328.019989013672,7.0,3.63,-0.00467070564627647,8.12745666503906,1.66952240467072,12.0,0.672999978065491,6.0,0.0,0.0,0.156734764575958,2.0,0.0,1.64609053497942,14.9866533279419,2.0,34.14,17.3246440887451,0.624097108840942,-0.367689698934555,0.13773013651371,164.118995666504,3.63000011444092,,0.319956839084625,227.369171142578,7.20324802398682,48.86 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.95526051521301,-89.9872817993164,,81.803840637207,-75.3723678588867,0.321488827466965,54.0253448486328,-33.1648254394531,0.0,1.25685811042786,457.002960205078,0.304591923952103,54.0,6.12577724456787,3.0,1.89999997615814,146.5888671875,368.550109863281,0.5,0.0,0.0518310517072678,0.0,0.0,0.0,0.60225522518158,34.9701538085938,2.14079999923706,-0.0133705800399184,5.11154460906982,11.9034748077393,-0.244165658950806,-0.00369076454080641,2.9934,88.0199966430664,6.0,2.52,-0.0207556448876858,2.436115026474,4.58302450180054,6.0,1.97000002861023,4.0,0.0,0.0,0.146708756685257,2.0,0.0,1.8,4.6056113243103,0.0,0.0,14.6162281036377,0.397744745016098,-0.178226217627525,6.65981825243023e-10,142.971996307373,2.51999998092651,,0.471055001020432,221.961242675781,5.57718801498413,36.462 +InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,5.61535501480103,-54.4406585693359,0.0,33.7740020751953,413.963775634766,0.379638344049454,256.996124267578,-29.3560924530029,12.0,2.30767750740051,556.088806152344,0.454435586929321,182.0,4.75646781921387,10.0,2.55999994277954,476.597412109375,516.317077636719,0.0,0.0,0.0296331718564034,0.0,0.0,0.0,0.116153620183468,14.0091018676758,-3.27900004386902,-0.0120891109108925,0.0,11.1661853790283,-0.100959800183773,-0.00252518872730434,2.7591,1164.01000976562,0.0,11.0,-0.000196016044355929,17.9280624389648,10.7518405914307,0.0,4.76700019836426,11.0,9.0,0.818181818181818,0.443303316831589,0.0,0.0,11.1111111111111,19.3941764831543,1.0,27.64,8.16618537902832,0.883846402168274,-0.363888680934906,0.0309808291494846,146.127996444702,11.0,0.0,0.0446147508919239,62.6336364746094,8.64841842651367,57.1161 +InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.02432322502136,-141.762435913086,,63.7713050842285,-38.8912467956543,0.395281612873077,50.6177215576172,-47.9461097717285,2.0,1.44714856147766,470.634307861328,0.159876316785812,74.0,4.02821350097656,4.0,1.89999997615814,149.661605834961,251.0546875,2.38110160827637,0.0,0.23455548286438,1.0,0.0,0.0,0.557494938373566,34.9693794250488,1.29390001296997,-0.0614552386105061,6.4474196434021,12.8656148910522,-0.419149518013,0.0141267096623778,2.2916,106.029998779297,5.0,3.40828402366864,-0.169323801994324,3.40777826309204,1.6741771697998,8.0,1.12300002574921,5.0,0.0,0.1,0.211045667529106,3.0,1.0,1.75,5.5435585975647,1.0,17.07,18.9057903289795,0.442505061626434,-0.297225445508957,0.00537804467603564,154.526995658875,3.40828394889832,,0.379894405603409,188.552856445312,5.72950744628906,36.7975 +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-1,5.36419868469238,,0.0,,,,,,5.0,3.07224202156067,959.0341796875,,1935228928.0,-2.24614882426977e-06,7.0,2.00999999046326,,,2.67269611358643,3.0,0.482461780309677,0.0,1.0,0.0,,22.9897708892822,,-0.325257003307343,4.22385740280151,17.6610164642334,,0.316541910171509,1.6093,817.059997558594,0.0,5.55765595463138,-0.429565012454987,,,8.0,3.06900000572205,8.0,7.0,0.25,,0.0,2.0,2.48828125,,5.0,85.08,33.7520942687988,,-0.347115010023117,,208.131995201111,6.80529308319092,0.0,,,9.44855976104736,54.7597 +InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,4.22961568832397,-143.942565917969,0.0,80.8506393432617,85.7693557739258,0.38914880156517,119.214073181152,-64.3834915161133,0.0,1.72211253643036,675.89208984375,0.530852019786835,174.0,6.49844932556152,7.0,2.67000007629395,266.527648925781,433.331298828125,0.5,0.0,0.116519190371037,0.0,0.0,0.0,0.404122442007065,15.9949178695679,1.75909996032715,-0.0512294694781303,8.07939052581787,14.6641836166382,-0.321813315153122,-0.018239164724946,3.4789,420.010009765625,12.0,5.0242214532872,0.00758837070316076,8.18767738342285,3.09443283081055,13.0,2.16300010681152,8.0,0.0,0.142857142857143,0.340231657028198,2.0,0.0,3.0,10.4039793014526,0.0,9.23,10.6641836166382,0.595877528190613,-0.309928715229034,0.0718862041831017,160.130995750427,5.02422142028809,,0.141138240695,180.758285522461,7.18175077438354,52.958 +InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,5.30994844436646,-98.4673156738281,,48.0409469604492,322.474700927734,0.330033451318741,212.708114624023,-50.2809524536133,7.0,2.14671945571899,687.497192382812,0.370968461036682,233.0,5.11348104476929,10.0,2.55999994277954,416.555328369141,477.408447265625,0.333333343267441,0.0,0.157955780625343,0.0,0.0,0.0,0.184242069721222,15.9949178695679,-1.48329997062683,-0.0744699761271477,6.27247476577759,14.8303689956665,-0.192832723259926,-0.00885760132223368,3.2279,907.02001953125,6.0,7.3125,0.00143634167034179,18.1284694671631,2.20017886161804,8.0,3.05200004577637,11.0,4.0,0.428571428571429,0.440731763839722,2.0,0.0,5.48096885813149,19.6839828491211,1.0,35.25,10.8303689956665,0.815757930278778,-0.345477998256683,0.0146984504535794,174.13799571991,7.3125,,0.0643258616328239,94.0806198120117,8.83053398132324,60.4914 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,4.06874370574951,-278.722503662109,0.0,148.041488647461,-179.199142456055,0.409644156694412,65.2760238647461,-128.731643676758,0.0,2.63020372390747,811.440490722656,0.21870644390583,89.0,5.93893146514893,4.0,1.57000005245209,141.331970214844,404.380187988281,6.08364343643188,0.0,0.187801614403725,0.0,0.0,0.0,0.693995952606201,34.9720077514648,2.3150999546051,-0.0110658500343561,3.04182171821594,19.1390419006348,-0.603474318981171,-0.0858092233538628,4.0058,59.0499992370605,6.0,3.1640625,-0.0311210956424475,3.21140336990356,5.35968780517578,7.0,3.04299998283386,5.0,0.0,0.0,0.178984463214874,5.0,0.0,1.6,5.61454486846924,0.0,20.23,43.2092895507812,0.306004047393799,-0.356240749359131,2.98993829694894e-09,229.876994132996,3.1640625,0.0,0.428020715713501,320.531097412109,8.06013774871826,48.1468 +InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,3.51516723632812,-134.722702026367,0.0,42.3081169128418,173.73713684082,0.253748625516891,110.143981933594,-52.6026344299316,11.0,0.899325549602509,339.465759277344,0.45063641667366,118.0,4.09489059448242,7.0,1.78999996185303,282.094146728516,287.157379150391,0.5,2.0,0.566212594509125,0.0,0.0,1.41421353816986,0.277517437934875,15.9979219436646,0.558000028133392,-0.290453940629959,3.0,11.9925518035889,-0.345043689012527,0.0839902088046074,0.5027,374.040008544922,0.0,6.69421487603306,-0.320293962955475,10.2647762298584,0.311363995075226,3.0,1.18900001049042,8.0,0.0,0.6,0.40679270029068,0.0,2.0,6.4,11.7214794158936,4.0,52.6,13.7620601654053,0.722482562065125,-0.316491395235062,0.0469871535897255,148.072996139526,6.69421482086182,2.0,0.0772892534732819,108.357009887695,6.75431346893311,37.883 +InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,3.22177743911743,-134.123840332031,0.0,50.628849029541,77.0226211547852,0.361336678266525,78.2833099365234,-48.1562805175781,1.0,1.4373961687088,521.010314941406,0.210526078939438,91.0,4.35419845581055,5.0,2.00999999046326,218.033004760742,235.806381225586,3.53277564048767,0.0,0.240013897418976,0.0,1.0,0.0,0.392739117145538,15.9949178695679,0.911700010299683,-0.0934025794267654,4.52174520492554,11.8306474685669,-0.373558878898621,-0.00152873003389686,1.27568,251.029998779297,2.0,3.6,-0.0877346470952034,4.64422512054443,0.831196904182434,9.0,0.25,6.0,0.0,0.0,0.213326290249825,4.0,1.0,1.97530864197531,7.51774501800537,2.0,56.91,13.4082860946655,0.607260882854462,-0.34372866153717,0.0219599436968565,140.10099697113,3.59999990463257,0.0,0.360271662473679,141.010391235352,6.41899108886719,40.0908 +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%29,5.52292728424072,-290.148529052734,0.0,86.5078201293945,130.964141845703,0.212690114974976,150.229248046875,-141.173614501953,5.0,3.01117062568665,929.873413085938,0.464250057935715,186.0,4.29382276535034,7.0,2.11999988555908,308.76025390625,326.816864013672,1.98270320892334,3.0,0.408514052629471,0.0,1.0,0.0,0.365417301654816,15.9987077713013,-0.232700005173683,-0.299252420663834,4.6288104057312,17.6610164642334,-0.59633082151413,0.287437975406647,1.7368,916.049987792969,0.0,5.55765595463138,-0.339144915342331,6.30538368225098,0.0541492886841297,8.0,3.06900000572205,8.0,7.0,0.25,0.226214081048965,0.0,2.0,3.02972651605232,9.93048667907715,5.0,82.25,27.7555408477783,0.634582698345184,-0.369982093572617,0.139296501874924,208.131995201111,5.55765581130981,0.0,0.225751385092735,177.796112060547,9.89577293395996,56.702 +InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,4.54057025909424,-92.5096969604492,1.0,51.9301872253418,261.681976318359,0.333715349435806,177.187515258789,-44.2809143066406,11.0,1.74683237075806,486.927520751953,0.463414520025253,116.0,3.9409019947052,7.0,2.23000001907349,370.172180175781,433.3525390625,0.0,0.0,0.214923158288002,1.0,0.0,0.0,0.226652875542641,15.9949178695679,-1.72990000247955,-0.170691668987274,0.0,10.8306474685669,-0.193267107009888,0.102688163518906,2.045,731.02001953125,0.0,8.1,-0.0304331202059984,5.96905422210693,2.99255394935608,3.0,2.31599998474121,8.0,4.0,0.7,0.217723801732063,0.0,0.0,6.4,9.57144069671631,2.0,20.31,9.99655437469482,0.773347139358521,-0.284615844488144,0.0803267881274223,138.104996681213,8.10000038146973,0.0,0.296041488647461,108.490211486816,7.675452709198,47.453 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.96396100521088,-73.9708938598633,0.0,47.0137748718262,-181.446090698242,0.333333343267441,5.4525785446167,-16.9434299468994,3.0,0.0,177.885971069336,0.38537535071373,9.0,5.93843698501587,1.0,1.24000000953674,23.8046321868896,228.677963256836,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.896074771881104,34.9710578918457,1.6172000169754,-0.109680347144604,0.0,8.85521221160889,-0.322938948869705,0.0365601144731045,1.9864,4.03000020980835,0.0,1.33333333333333,0.0,0.80983954668045,2.6153359413147,0.0,2.07399988174438,2.0,0.0,0.0,0.0434786640107632,0.0,0.0,0.0,2.06958723068237,0.0,0.0,0.0,0.103925243020058,-0.14991594851017,0.217414334416389,118.369997024536,1.33333337306976,0.0,0.391280770301819,205.250717163086,3.97903060913086,21.347 +InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,4.75629377365112,-141.231430053711,,58.5192451477051,224.675964355469,0.315648287534714,164.660430908203,-66.7204055786133,5.0,2.26957678794861,769.15966796875,0.432135373353958,164.0,3.9469096660614,7.0,2.33999991416931,348.547454833984,372.177978515625,1.65096366405487,0.0,0.274909675121307,1.0,0.0,0.0,0.262206882238388,15.9959211349487,0.72409999370575,-0.105018384754658,8.5840425491333,15.1627397537231,-0.298953771591187,-0.00693767517805099,2.0509,659.030029296875,5.0,5.77777777777778,-0.100969031453133,7.13352394104004,0.524320781230927,10.0,2.15799999237061,8.0,0.0,0.285714285714286,0.260623246431351,3.0,1.0,2.99432892249527,10.47767162323,2.0,40.54,18.4903964996338,0.737793147563934,-0.359939008951187,0.0575496666133404,178.125995635986,5.77777767181396,,0.261619329452515,123.87149810791,8.52628993988037,57.0553 +InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,2.8009569644928,-67.1936721801758,,38.198314666748,68.9741592407227,0.465333878993988,59.7892761230469,-21.0336151123047,1.0,1.26551902294159,417.618835449219,0.124999172985554,67.0,4.24917984008789,4.0,2.23000001907349,191.001922607422,255.597457885742,1.0,0.0,0.0959816724061966,0.0,0.0,0.0,0.389828085899353,14.0499572753906,1.68889999389648,-0.0282039176672697,5.67623996734619,9.16618537902832,-0.214655891060829,-0.0172173585742712,1.86668,184.009994506836,4.0,3.2396694214876,0.00482364930212498,3.4072277545929,2.85238313674927,8.0,1.48199999332428,5.0,0.0,0.0,0.184852078557014,2.0,0.0,1.70414201183432,5.8765287399292,1.0,23.79,5.4985556602478,0.610171914100647,-0.423144727945328,0.0166981816291809,110.094997406006,3.23966932296753,,0.403499037027359,122.027770996094,5.25661468505859,35.894 +InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,4.6569766998291,-31.2867069244385,0.0,27.8000392913818,188.838577270508,0.230910569429398,93.5947036743164,-10.9008359909058,8.0,2.96936440467834,641.813232421875,0.537144362926483,56.0,7.06327199935913,4.0,1.89999997615814,268.628021240234,348.41748046875,0.333333343267441,0.0,0.0211567878723145,0.0,0.0,0.0,0.229005306959152,31.973072052002,1.28559994697571,0.0001715820399113,0.0,16.4673233032227,-0.0897966101765633,-0.0134859783574939,3.1846,385.019989013672,0.0,3.9375,-0.000799812085460871,5.59643411636353,1.65276730060577,0.0,2.87599992752075,5.0,0.0,0.428571428571429,0.285554766654968,0.0,0.0,7.2,7.83734178543091,0.0,50.6,4.0,0.77099472284317,-0.135899320244789,0.119970999658108,136.200000762939,3.9375,0.0,0.165955990552902,79.7894515991211,7.27469635009766,45.454 +InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,2.63429045677185,-116.984245300293,,43.5824394226074,80.8404998779297,0.379434138536453,70.9397811889648,-39.5887908935547,3.0,1.04722607135773,404.672241210938,0.349034428596497,69.0,4.84633588790894,4.0,2.00999999046326,209.625915527344,259.079071044922,1.0,1.0,0.0980260223150253,0.0,0.0,0.0,0.38055881857872,15.9949169158936,1.12619996070862,-0.0554384179413319,4.74510288238525,9.49827766418457,-0.345686554908752,0.00853497348725796,1.57,184.020004272461,5.0,3.2396694214876,-0.00204255152493715,4.65147495269775,1.26832640171051,9.0,1.38800001144409,5.0,0.0,0.111111111111111,0.286222070455551,1.0,1.0,2.0,6.50589799880981,2.0,44.08,5.99655437469482,0.619441211223602,-0.344698697328568,6.15973749518162e-06,114.082997322083,3.23966932296753,,0.285031110048294,128.785415649414,4.83396482467651,35.8995 +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%29,5.72695827484131,,,,,,,,5.0,1.39776146411896,744.509521484375,,1935228928.0,4.58201932907104,6.0,1.78999996185303,,,1.65096366405487,1.0,0.50348836183548,0.0,0.0,5.98139536123199e-07,,31.9728298187256,-0.927500009536743,-0.267260909080505,7.27411651611328,26.501443862915,,0.0627587363123894,1.4455,689.070007324219,0.0,4.88888888888889,-0.0235917773097754,,0.860256254673004,10.0,,7.0,0.0,0.25,,2.0,1.0,3.11418685121107,,6.0,52.32,12.9928302764893,,-0.323054611682892,,154.103996276855,8.16326522827148,,,,10.0411748886108,46.8109 +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%2C1-2H3,7.12942743301392,-271.200805664062,0.0,101.821151733398,281.505706787109,0.190817102789879,274.514129638672,-166.371307373047,7.0,2.79607033729553,982.750549316406,0.386944770812988,400.0,4.77099704742432,13.0,2.77999997138977,447.483703613281,502.801879882812,2.94168281555176,2.0,0.543883979320526,0.0,0.0,1.15470051765442,0.270559668540955,15.9979305267334,-0.196199998259544,-0.370086222887039,11.9879331588745,21.9925518035889,-0.442082673311234,0.168585374951363,3.6004,1384.0400390625,4.0,10.6875,-0.0214339457452297,17.7034721374512,0.0384944416582584,12.0,3.43499994277954,14.0,4.0,0.5,0.352465063333511,2.0,2.0,7.02551020408163,22.0387954711914,4.0,52.6,26.9851036071777,0.729440331459045,-0.312786787748337,0.0796099454164505,256.171993255615,10.6875,2.0,0.117103308439255,165.978012084961,12.1850347518921,76.823 +InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.36180734634399,-21.0055065155029,0.0,9.65576362609863,227.130020141602,0.471505552530289,76.2122116088867,-6.15529346466064,0.0,1.02604758739471,240.728927612305,0.368219345808029,29.0,5.49149465560913,2.0,1.67999994754791,260.081207275391,265.553253173828,0.0,0.0,0.126900359988213,0.0,1.0,0.0,0.112448953092098,14.0082683563232,-0.344300001859665,-0.0846203714609146,1.0,6.66474103927612,-0.0716832280158997,0.0128357857465744,0.7181,226.020004272461,0.0,1.63265306122449,0.00833440199494362,2.82002735137939,0.118542492389679,0.0,-0.174999997019768,3.0,0.0,0.0,0.230546772480011,0.0,0.0,0.979591836734694,4.40127944946289,2.0,28.68,0.0,0.887551069259644,-0.330045133829117,0.121291793882847,76.0579986572266,1.63265311717987,0.0,0.23797918856144,32.9511833190918,3.99156379699707,23.3247 +InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,2.83114099502563,-30.2551956176758,0.0,19.2827243804932,176.853668212891,0.546760857105255,73.0105209350586,-9.19146919250488,2.0,1.08838546276093,350.714263916016,0.296111881732941,60.0,5.36421346664429,4.0,2.11999988555908,240.32585144043,285.832061767578,0.0,0.0,0.0777793452143669,0.0,1.0,0.0,0.208928883075714,14.0142478942871,-0.266699999570847,-0.0330088958144188,3.04182171821594,8.33237075805664,-0.0995898395776749,-0.0127048436552286,1.644,233.009994506836,4.0,3.11111111111111,0.00502702174708247,4.49176216125488,0.0711288899183273,6.0,0.39300000667572,5.0,0.0,0.125,0.287799835205078,1.0,1.0,1.8,6.26408052444458,1.0,12.89,3.0,0.791071116924286,-0.324549853801727,0.0698928311467171,98.0839977264404,3.11111116409302,0.0,0.213040709495544,63.4721832275391,4.96372127532959,33.615 +InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.51778674125671,-110.598403930664,0.0,71.0552139282227,-250.201812744141,0.25,2.97778916358948,-30.0927257537842,6.0,1.28571426868439,374.542022705078,0.558023631572723,24.0,6.75458335876465,2.0,1.24000000953674,10.944130897522,261.145935058594,1.0,2.0,0.134521722793579,0.0,0.0,0.0,0.959777534008026,34.9720077514648,2.42880010604858,-0.0448405742645264,0.0,12.8069496154785,-0.406477183103561,-0.0672608613967896,3.0682,5.03999996185303,0.0,2.22222222222222,0.0448405742645264,1.76284956932068,5.89906930923462,2.0,3.02600002288818,3.0,0.0,0.0,0.17603911459446,0.0,2.0,3.0,3.10332345962524,0.0,0.0,0.0,0.040222454816103,-0.140288695693016,1.33258529211311e-10,165.833995819092,2.22222232818604,0.0,0.431947857141495,261.145935058594,5.53557348251343,30.438 +InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,4.47134399414062,-50.1507263183594,,35.2253150939941,254.443710327148,0.108760438859463,142.489074707031,-21.1416320800781,5.0,1.911829829216,567.954345703125,0.42347463965416,135.0,5.16706943511963,7.0,2.67000007629395,338.002777099609,421.561828613281,0.0,0.0,0.00121112167835236,0.0,0.0,0.0,0.198213070631027,12.1501264572144,0.457500010728836,-0.000284783745883033,4.79707670211792,11.0,-0.118964105844498,-0.000266181479673833,3.4193,619.0,5.0,5.625,-4.99246998515446e-05,9.90466690063477,0.209306254982948,6.0,4.64499998092651,8.0,3.0,0.363636363636364,0.380961507558823,1.0,0.0,3.78698224852071,11.7733011245728,0.0,0.0,7.0,0.801786959171295,-0.210044160485268,0.057522889226675,132.12099647522,5.625,,0.101195096969604,83.559066772461,7.21517848968506,49.671 +InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,2.5509569644928,-63.067684173584,,30.8310127258301,105.863929748535,0.57377564907074,63.313159942627,-19.3510093688965,0.0,1.11545419692993,353.765655517578,0.124999791383743,54.0,4.90359830856323,3.0,2.11999988555908,206.346572875977,257.461059570312,1.0,0.0,0.054429791867733,0.0,0.0,0.0,0.327487200498581,15.9979429244995,1.28670001029968,-0.0200992170721292,4.29827976226807,8.33209228515625,-0.205546543002129,-0.00167577096726745,1.7006,200.009994506836,5.0,2.52,-0.00554914213716984,3.28543782234192,1.65559685230255,7.0,1.12699997425079,4.0,0.0,0.0,0.188007444143295,2.0,0.0,1.48760330578512,5.6256537437439,0.0,20.23,2.33209204673767,0.672512769699097,-0.386376291513443,0.0174463987350464,100.0759973526,2.51999998092651,,0.398543655872345,100.482643127441,4.75661468505859,32.8438 +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%2C14H2,5.02337169647217,-289.905670166016,,94.0629348754883,123.147567749023,0.233461573719978,155.594512939453,-144.853500366211,3.0,2.19545602798462,899.480651855469,0.227137327194214,272.0,4.92425632476807,9.0,2.45000004768372,311.402465820312,384.735778808594,4.13085174560547,1.0,0.325040847063065,0.0,0.0,0.70710676908493,0.376767963171005,15.9969263076782,0.313499987125397,-0.166677996516228,12.2879676818848,19.4945526123047,-0.580209016799927,0.0722829103469849,2.1936,569.039978027344,11.0,6.25,-0.142746403813362,13.4082708358765,0.0982822477817535,17.0,1.42200005054474,10.0,0.0,0.166666666666667,0.391432225704193,4.0,1.0,3.72889417360285,15.6777324676514,2.0,72.55,23.9253253936768,0.623232007026672,-0.35959130525589,0.0562240518629551,218.146994590759,6.25,,0.088532991707325,188.2548828125,8.95986270904541,63.9197 +InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,6.37831497192383,-75.9329681396484,0.0,68.0330963134766,222.432876586914,0.291741669178009,178.468673706055,-37.6999168395996,10.0,3.20679569244385,673.006164550781,0.501121520996094,122.0,6.0181565284729,8.0,2.11999988555908,359.461151123047,496.489440917969,0.0,0.0,0.0532336235046387,0.0,0.0,0.0,0.27599436044693,31.973072052002,1.33379995822906,-0.0292586721479893,0.0,15.6791410446167,-0.152939736843109,0.00104014680255204,3.2728,639.02001953125,0.0,9.0,0.00268669822253287,11.1802167892456,1.77902245521545,0.0,3.71399998664856,9.0,0.0,0.777777777777778,0.378336578607559,0.0,0.0,9.14285714285714,13.3450183868408,0.0,50.6,9.33957004547119,0.72400563955307,-0.162665963172913,0.0520368739962578,160.22200012207,9.0,0.0,0.110181033611298,137.028289794922,8.69213008880615,55.232 +InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,2.61670446395874,-118.425231933594,0.0,38.1428642272949,132.70671081543,0.361556887626648,84.6446914672852,-41.4974517822266,9.0,0.672905206680298,299.128326416016,0.381792634725571,74.0,3.77953267097473,5.0,1.78999996185303,241.558624267578,254.106811523438,1.0,2.0,0.372097313404083,0.0,0.0,0.81649661064148,0.31064110994339,15.9987020492554,0.625699996948242,-0.21013705432415,1.3731781244278,9.32836818695068,-0.337961375713348,0.0149889225140214,0.0979999999999999,252.029998779297,0.0,4.83950617283951,0.0649631768465042,5.73540210723877,0.391500502824783,5.0,0.00499999988824129,6.0,0.0,0.5,0.302790820598602,0.0,2.0,4.5,7.78151750564575,3.0,46.53,5.66418409347534,0.68935889005661,-0.418272167444229,0.094519004225731,120.062996864319,4.83950614929199,1.0,0.16842657327652,108.851921081543,5.38503074645996,32.8588 +InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,4.36664581298828,-224.008407592773,,104.37718963623,-78.4595184326172,0.398048311471939,71.4753646850586,-93.9374313354492,2.0,2.2469527721405,792.606689453125,0.330703794956207,91.0,4.24302864074707,4.0,1.78999996185303,170.444137573242,337.02294921875,3.53277564048767,0.0,0.233535155653954,1.0,0.0,0.0,0.593549489974976,78.9193344116211,1.35769999027252,-0.0624898485839367,6.99654006958008,22.9695358276367,-0.534182906150818,-0.00782478600740433,2.7297,115.040000915527,5.0,3.6,-0.0594596602022648,3.6164071559906,1.84334933757782,9.0,2.28399991989136,5.0,0.0,0.0909090909090909,0.190970048308372,4.0,1.0,1.97530864197531,6.15076971054077,1.0,37.3,77.639533996582,0.406450539827347,-0.383154273033142,3.71296039247682e-07,275.882995605469,3.59999990463257,,0.412039548158646,248.903656005859,8.51543426513672,48.8943 +InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,3.09202289581299,-87.6833419799805,,55.388111114502,49.9210205078125,0.532572686672211,73.2960662841797,-31.454273223877,0.0,1.39867055416107,476.743927001953,0.280079066753387,58.0,5.60174703598022,4.0,1.89999997615814,204.323394775391,337.431671142578,0.333333343267441,0.0,0.0304300915449858,0.0,0.0,0.0,0.430418968200684,78.9183349609375,0.65939998626709,-0.00926522258669138,5.65685415267944,13.8188610076904,-0.244430005550385,-0.00133987504523247,2.0313,140.020004272461,6.0,2.52,-0.000647097884211689,3.45694637298584,0.434808373451233,7.0,1.07700002193451,5.0,0.0,0.0,0.23728321492672,2.0,0.0,1.8,5.32074499130249,1.0,26.02,7.81886053085327,0.569581031799316,-0.302464962005615,0.0016233311034739,165.976997375488,2.51999998092651,,0.348665714263916,154.402374267578,5.85071229934692,38.5544 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.95194792747498,-131.361709594727,0.0,63.2616386413574,-193.739395141602,0.25,10.6059846878052,-35.7022705078125,6.0,1.71428573131561,362.415679931641,0.483993887901306,24.0,6.56798601150513,2.0,1.24000000953674,39.0232925415039,271.785980224609,1.0,0.0,0.20918470621109,0.0,0.0,0.0,0.856419026851654,34.9720077514648,2.39919996261597,-0.0697282329201698,0.0,12.8069496154785,-0.483327746391296,-0.104592353105545,2.5938,19.0400009155273,0.0,2.22222222222222,0.0697282329201698,1.42655229568481,5.75616073608398,0.0,2.57599997520447,3.0,0.0,0.2,0.105166308581829,0.0,0.0,3.0,3.01243162155151,0.0,0.0,0.0,0.143580958247185,-0.173516392707825,0.239410102367401,165.833995819092,2.22222232818604,0.0,0.287034839391708,232.7626953125,5.69027423858643,30.988 +InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,3.43940114974976,-53.4844512939453,,33.8098030090332,192.180130004883,0.475317060947418,105.553260803223,-19.9664745330811,2.0,1.55036914348602,538.196472167969,0.230781510472298,88.0,5.91484212875366,5.0,2.33999991416931,282.746887207031,366.274505615234,0.333333343267441,0.0,0.0829566419124603,0.0,0.0,0.0,0.242602318525314,14.0091009140015,1.62080001831055,-0.0558863766491413,5.65685415267944,10.498556137085,-0.143269494175911,0.00952425319701433,2.061,439.010009765625,5.0,3.40828402366864,0.00554840033873916,6.7738037109375,2.62699270248413,7.0,1.95299994945526,6.0,0.0,0.1,0.319411426782608,2.0,0.0,2.28571428571429,8.92211246490479,1.0,3.24,6.16618537902832,0.757397711277008,-0.319609463214874,0.0244024898856878,122.105997085571,3.40828394889832,,0.216382265090942,90.5667495727539,6.75661468505859,45.506 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,3.84184956550598,-162.914398193359,0.0,65.6666488647461,72.2866058349609,0.326332598924637,94.6059036254883,-65.2212448120117,10.0,1.40790450572968,450.91650390625,0.299605965614319,96.0,4.5205397605896,6.0,1.46000003814697,236.313583374023,312.856719970703,0.333333343267441,2.0,0.279083609580994,0.0,0.0,0.5,0.409718602895737,31.972677230835,0.972699999809265,-0.215917870402336,0.0,14.0557765960693,-0.406939536333084,0.0902719870209694,1.2432,271.049987792969,0.0,5.76,0.0347242802381516,4.55273866653442,0.946145296096802,6.0,1.63300001621246,7.0,0.0,0.333333333333333,0.158962726593018,0.0,1.0,5.53086419753086,8.34930324554443,2.0,79.48,8.66633987426758,0.590281367301941,-0.32415696978569,0.0283920206129551,152.13399887085,5.76000022888184,1.0,0.426324337720871,164.026977539062,6.97463417053223,43.6968 +InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.16269135475159,-212.173141479492,,80.1368255615234,-48.5039253234863,0.298063278198242,61.8593902587891,-79.951904296875,3.0,1.35003697872162,443.977172851562,0.115970864892006,112.0,3.50963687896729,5.0,1.89999997615814,164.159957885742,329.805236816406,0.5,0.0,0.399866342544556,1.0,0.0,0.0,0.56435889005661,19.0012531280518,1.91789996623993,-0.233165442943573,6.26120090484619,14.077446937561,-0.563056588172913,0.0451923012733459,2.5179,157.039993286133,4.0,3.80622837370242,0.0262911561876535,4.3274097442627,3.67834043502808,8.0,1.52100002765656,6.0,0.0,0.166666666666667,0.231505930423737,2.0,1.0,2.77777777777778,6.74043083190918,1.0,17.07,15.1548948287964,0.43564110994339,-0.297420918941498,0.0199876073747873,169.080994606018,3.80622839927673,,0.338004499673843,212.66389465332,5.92889308929443,36.8315 +InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,2.61790370941162,-116.25944519043,,57.4187507629395,-16.264778137207,0.534971296787262,52.0376815795898,-38.463508605957,0.0,1.17206525802612,384.353973388672,0.583950698375702,54.0,5.08318376541138,3.0,1.89999997615814,157.288619995117,265.149047851562,1.0,0.0,0.0881220549345016,0.0,0.0,0.0,0.524580895900726,34.9693794250488,1.20899999141693,-0.0187772326171398,4.29827976226807,10.2838296890259,-0.35140472650528,-0.0415751188993454,2.0456,113.019996643066,6.0,2.52,0.0168833639472723,2.7960798740387,1.46168100833893,7.0,1.31200003623962,4.0,0.0,0.0,0.18450029194355,2.0,0.0,1.48760330578512,4.82637166976929,0.0,20.23,4.28382921218872,0.475419104099274,-0.358384728431702,3.77002817852912e-10,123.517996788025,2.51999998092651,,0.4206662774086,173.55339050293,4.89050817489624,33.1168 +InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,4.13299322128296,-76.4808349609375,0.0,58.7928009033203,278.160278320312,0.154963120818138,200.409530639648,-38.937858581543,10.0,1.56649661064148,458.653198242188,0.351217061281204,122.0,5.1206488609314,8.0,2.55999994277954,393.639739990234,509.119171142578,0.0,0.0,0.0027289274148643,2.0,0.0,0.0,0.226822033524513,12.2100791931152,0.774200022220612,-0.000875590892974287,0.0,9.0,-0.15022186934948,-0.000432746193837374,3.699,639.0,2.0,9.0,-1.97048047994031e-05,12.7035465240479,0.599385619163513,2.0,5.2979998588562,9.0,4.0,0.777777777777778,0.428646922111511,0.0,2.0,9.14285714285714,14.0391998291016,0.0,0.0,6.0,0.773177981376648,-0.306948035955429,0.0427185036242008,120.109996795654,9.0,0.0,0.052418939769268,115.479446411133,6.81155490875244,48.096 +InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,4.15737056732178,-56.8527755737305,0.0,25.3541126251221,256.815185546875,0.35540983080864,124.903617858887,-22.0378932952881,5.0,2.00168609619141,502.193420410156,0.435255587100983,118.0,4.29883909225464,6.0,2.23000001907349,322.223052978516,349.646270751953,0.5,1.0,0.267305880784988,1.0,0.0,0.5,0.168737486004829,15.9959192276001,-0.980700016021729,-0.174462333321571,5.14491653442383,11.9962759017944,-0.146667286753654,0.0612367428839207,2.0483,515.02001953125,1.0,4.79289940828402,-0.0104256104677916,7.00981187820435,0.961772501468658,5.0,2.36100006103516,7.0,3.0,0.272727272727273,0.329175442457199,0.0,2.0,3.26530612244898,9.077317237854,2.0,26.3,8.99627590179443,0.831262528896332,-0.308971345424652,0.086790569126606,140.096996307373,4.79289960861206,1.0,0.140975520014763,65.4078674316406,6.71383762359619,43.162 +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%2C1-3H3,6.32536029815674,-191.930587768555,0.0,92.9684524536133,236.296829223633,0.265791296958923,226.534210205078,-108.487930297852,4.0,2.95021891593933,1156.4736328125,0.417928695678711,339.0,3.90846633911133,10.0,3.10999989509583,400.771240234375,505.212219238281,1.74020218849182,0.0,0.255403369665146,1.0,0.0,0.200000002980232,0.290978640317917,16.0060272216797,2.73169994354248,-0.105805061757565,13.3479442596436,20.9962768554688,-0.339552521705627,-0.0223246999084949,4.5889,1102.02001953125,10.0,6.63520408163265,0.0119964824989438,13.4920330047607,7.46218490600586,15.0,3.33800005912781,11.0,0.0,0.2,0.348677128553391,4.0,1.0,4.5,16.902307510376,1.0,26.3,22.6604595184326,0.709021329879761,-0.380548357963562,0.0830444917082787,236.184993743896,6.63520431518555,1.0,0.118719324469566,164.474411010742,11.5126485824585,77.0455 +InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,2.90403032302856,-39.2971572875977,0.0,18.9674243927002,244.854568481445,0.432473361492157,105.273254394531,-13.8513803482056,8.0,0.80321615934372,246.400985717773,0.389119505882263,65.0,3.65879321098328,5.0,1.89999997615814,298.666229248047,299.232330322266,0.0,1.0,0.270854264497757,0.0,0.0,0.5,0.152666792273521,16.0060253143311,-0.594299972057343,-0.165358111262321,1.04004192352295,7.99627590179443,-0.111488282680511,0.0505840703845024,1.3496,305.019989013672,0.0,5.14285714285714,-0.0157024636864662,6.32286167144775,0.35319247841835,3.0,1.59099996089935,6.0,2.0,0.571428571428571,0.338868618011475,0.0,1.0,7.2,8.052978515625,2.0,26.3,4.66418409347534,0.847333192825317,-0.339880079030991,0.0672339573502541,104.063997268677,5.14285707473755,1.0,0.147607892751694,53.8116683959961,5.43781709671021,31.541 +InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,2.75219416618347,-165.930511474609,,65.611083984375,-2.97342753410339,0.392114788293839,64.5383834838867,-59.8614807128906,0.0,1.17255759239197,423.152557373047,0.351365596055984,67.0,4.83405160903931,4.0,1.78999996185303,178.894454956055,241.010055541992,1.65096366405487,0.0,0.148981004953384,0.0,0.0,0.0,0.504121005535126,34.9688529968262,0.645900011062622,-0.0269017349928617,5.85380077362061,11.6159210205078,-0.459944099187851,-0.0489269830286503,1.7512,124.029998779297,6.0,2.72222222222222,-0.0059116818010807,2.9736659526825,0.417186796665192,8.0,1.6599999666214,5.0,0.0,0.0,0.173457011580467,3.0,0.0,1.70414201183432,5.2667670249939,0.0,40.46,9.54790687561035,0.495878964662552,-0.382623672485352,2.33963914908486e-09,139.516996383667,2.72222232818604,,0.435390651226044,181.867889404297,5.26037120819092,34.7816 +InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,2.6724853515625,-55.4460525512695,,26.4867706298828,146.729431152344,0.494645655155182,72.6969146728516,-17.4618701934814,2.0,1.07852697372437,371.371765136719,0.285067856311798,60.0,5.08658981323242,4.0,2.11999988555908,230.831924438477,296.968444824219,0.0,0.0,0.0343494042754173,0.0,0.0,0.0,0.267047643661499,14.003077507019,0.469500005245209,-0.0175299253314734,3.96540641784668,8.16618537902832,-0.176055863499641,-0.000353250652551651,0.4285,233.009994506836,5.0,3.11111111111111,0.000638590950984508,4.15586137771606,0.220430254936218,6.0,0.526000022888184,5.0,0.0,0.125,0.264125376939774,1.0,0.0,1.8,6.06252098083496,1.0,27.64,3.33237051963806,0.732952356338501,-0.326125860214233,0.0600042417645454,98.0839977264404,3.11111116409302,,0.254495233297348,84.1024932861328,4.67120838165283,35.1681 +InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,3.23426651954651,-41.5002136230469,0.0,22.2586669921875,238.535598754883,0.58131068944931,108.521621704102,-15.0079536437988,8.0,1.36608517169952,355.050231933594,0.432852923870087,43.0,5.21049308776855,3.0,2.11999988555908,300.085571289062,330.145294189453,2.38110160827637,0.0,0.0750840380787849,0.0,0.0,0.0,0.170198947191238,15.9949159622192,0.63510000705719,-0.0243248660117388,0.0,7.33209180831909,-0.114757001399994,-0.011153245344758,1.6593,473.010009765625,0.0,3.11111111111111,-0.00209324085153639,3.74582862854004,0.403352022171021,0.0,1.69400000572205,4.0,4.0,0.285714285714286,0.208470791578293,0.0,0.0,2.8125,6.1277003288269,1.0,20.23,4.0,0.829801082611084,-0.391967982053757,0.177841231226921,100.0759973526,3.11111116409302,0.0,0.210864394903183,61.549991607666,6.17926454544067,35.6828 +InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,1.72718024253845,-54.6242942810059,0.0,25.1536922454834,169.042617797852,0.466913968324661,79.9591979980469,-17.7098064422607,5.0,0.371785014867783,159.586837768555,0.424253761768341,19.0,4.71558523178101,2.0,1.57000005245209,246.626907348633,269.930358886719,0.0,0.0,0.0633089244365692,0.0,0.0,0.0,0.239301681518555,14.00927734375,-1.48730003833771,-0.0145403733476996,1.0,4.33237028121948,-0.168483674526215,-0.031295120716095,-2.1413,176.020004272461,0.0,2.25,0.01418103184551,1.73914122581482,2.21206140518188,0.0,-0.882000029087067,3.0,0.0,0.25,0.114377826452255,0.0,0.0,4.0,3.57967972755432,2.0,55.28,0.0,0.760698318481445,-0.361530423164368,0.214350298047066,64.0469989776611,2.25,0.0,0.299812614917755,77.5842819213867,3.43915748596191,24.3732 +InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,4.66882371902466,-141.042190551758,2.0,51.4775657653809,134.487731933594,0.258083432912827,104.611053466797,-55.7230224609375,2.0,2.43959522247314,871.670166015625,0.468889892101288,119.0,5.14539051055908,5.0,1.78999996185303,264.784118652344,317.916198730469,1.5,3.0,0.38701993227005,0.0,1.0,0.0,0.329797059297562,31.9742794036865,0.764599978923798,-0.213902652263641,4.30176639556885,16.3310813903809,-0.356996059417725,0.154560446739197,0.2478,469.049987792969,0.0,4.48148148148148,-0.3128522336483,6.22915744781494,0.584613144397736,8.0,-0.247999995946884,6.0,0.0,0.153846153846154,0.260897517204285,0.0,2.0,2.08333333333333,9.14443302154541,4.0,72.71,30.0001106262207,0.670202970504761,-0.280368059873581,0.0758935287594795,188.166997909546,4.48148155212402,0.0,0.242909789085388,130.29638671875,8.55698871612549,47.5494 +InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.39630460739136,-144.658920288086,0.0,82.2953262329102,-71.013671875,0.454972088336945,55.8965797424316,-53.7757530212402,2.0,1.65188837051392,580.630432128906,0.163647070527077,84.0,4.10071611404419,5.0,1.89999997615814,150.364013671875,324.580718994141,1.65096366405487,0.0,0.191833645105362,1.0,0.0,0.0,0.59551477432251,34.9701538085938,1.75279998779297,-0.0621572472155094,7.30836629867554,14.2355670928955,-0.389138251543045,0.00090843508951366,2.8059,106.029998779297,5.0,3.40828402366864,-0.0639977529644966,3.64815092086792,3.0723078250885,8.0,1.58399999141693,6.0,0.0,0.1,0.228403612971306,3.0,1.0,1.99111111111111,5.71925735473633,1.0,17.07,22.2123985290527,0.404485195875168,-0.297331571578979,2.40792815020541e-07,170.981995582581,3.40828394889832,,0.362128287553787,221.377700805664,6.48543643951416,41.8495 +InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,3.43019580841064,-76.078125,0.0,34.3335838317871,196.609786987305,0.472192406654358,108.687805175781,-28.771354675293,4.0,1.34635782241821,446.057952880859,0.372665196657181,107.0,4.02272319793701,6.0,2.11999988555908,287.395751953125,276.852874755859,0.0,0.0,0.163015842437744,0.0,1.0,0.0,0.240059077739716,15.9949169158936,-1.15129995346069,-0.0769496932625771,4.19535875320435,10.6644620895386,-0.201168194413185,0.00411953218281269,1.0065,351.019989013672,2.0,4.7603305785124,-0.00846162531524897,6.67514133453369,1.32549166679382,6.0,-0.381000012159348,7.0,0.0,0.3,0.348798751831055,1.0,2.0,3.11111111111111,8.3606653213501,2.0,33.12,6.49827718734741,0.759940922260284,-0.395720273256302,0.0607688538730145,126.093997001648,4.76033067703247,0.0,0.140832811594009,90.7859497070312,5.8251485824585,39.6438 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.977283895015717,-54.5870552062988,0.0,36.1957511901855,22.8009757995605,0.704080760478973,42.5959548950195,-15.3225107192993,4.0,0.096225045621395,81.6017379760742,0.419855803251266,14.0,3.21398043632507,1.0,1.67999994754791,151.749786376953,233.138900756836,0.0,0.0,0.137713983654976,2.0,0.0,0.0,0.459385305643082,16.0059242248535,0.408399999141693,-0.0556201115250587,0.0,3.33209204673767,-0.194468572735786,-0.0122001171112061,1.4215,37.0099983215332,1.0,2.0,-0.00103676482103765,2.00464487075806,0.166790559887886,4.0,0.293000012636185,2.0,0.0,0.0,0.280567824840546,0.0,2.0,0.0,2.83372569084167,1.0,0.0,0.0,0.540614664554596,-0.382195264101028,3.28833743878931e-06,82.9169979095459,3.0,0.0,0.292572945356369,128.948806762695,2.27005553245544,16.573 +InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,5.37831497192383,-52.2340354919434,0.0,42.7222747802734,139.559204101562,0.355240732431412,94.4013290405273,-19.3423690795898,8.0,2.84077024459839,556.8154296875,0.447873651981354,74.0,6.08556890487671,6.0,1.89999997615814,254.930618286133,370.302032470703,0.0,0.0,0.0553488358855247,0.0,0.0,0.0,0.311560332775116,31.973072052002,1.90980005264282,-0.0290999952703714,0.0,13.6791410446167,-0.141057908535004,-0.0148008465766907,2.4926,385.019989013672,0.0,7.0,0.029118612408638,4.12864780426025,3.64733600616455,0.0,2.99799990653992,7.0,0.0,0.714285714285714,0.203804612159729,0.0,0.0,7.2,6.82339000701904,0.0,50.6,7.33957052230835,0.688439667224884,-0.161834090948105,0.117497131228447,136.200000762939,7.0,0.0,0.277430057525635,115.371421813965,7.27791690826416,45.998 +InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,3.17912459373474,-80.099235534668,1.0,39.2478942871094,198.29118347168,0.487601637840271,117.838996887207,-31.7466793060303,8.0,1.31065499782562,318.789672851562,0.574246942996979,54.0,4.06146097183228,4.0,1.89999997615814,297.316528320312,352.025451660156,0.0,0.0,0.183996796607971,0.0,0.0,0.0,0.249848306179047,15.9979429244995,0.28150001168251,-0.0877182856202126,0.0,7.83064794540405,-0.202096313238144,-0.0672216787934303,-1.0966,428.019989013672,0.0,5.14285714285714,0.094958208501339,3.16524577140808,0.0792422518134117,0.0,0.200000002980232,5.0,0.0,0.571428571428571,0.140772461891174,0.0,0.0,3.6734693877551,6.07497835159302,2.0,24.67,5.66418409347534,0.750151693820953,-0.419832170009613,0.137998476624489,102.071997642517,5.14285707473755,0.0,0.340971559286118,99.0253448486328,5.72285413742065,36.1315 +InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.59910464286804,-126.073432922363,,88.9241256713867,-47.6620826721191,0.365022003650665,69.9278106689453,-50.2481231689453,3.0,1.03744471073151,338.637329101562,0.171800553798676,88.0,3.46688532829285,5.0,1.67999994754791,175.450134277344,348.8857421875,0.333333343267441,0.0,0.12105143815279,0.0,0.0,0.0,0.559792518615723,18.998405456543,0.817099988460541,-0.0167280063033104,5.65685415267944,11.8549022674561,-0.316320478916168,-0.0118653699755669,2.2571,106.040000915527,6.0,3.40828402366864,0.000860255968291312,3.45567631721497,0.667652428150177,9.0,2.72399997711182,6.0,0.0,0.1,0.23131899535656,2.0,0.0,2.28571428571429,5.38469791412354,0.0,45.82,8.07633781433105,0.440207481384277,-0.275414705276489,2.9413119051469e-08,137.068996429443,3.40828394889832,,0.35824128985405,223.112213134766,4.95107555389404,35.222 +InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,2.45412421226501,-35.550350189209,0.0,24.0272674560547,160.214416503906,0.644374489784241,74.2543182373047,-11.1449966430664,7.0,1.05618619918823,284.8349609375,0.418481767177582,29.0,4.42962169647217,2.0,2.00999999046326,236.856674194336,274.31201171875,0.0,1.0,0.119342818856239,0.0,0.0,0.0,0.24447375535965,15.9949159622192,1.30229997634888,-0.0247023515403271,0.0,6.33209180831909,-0.113398626446724,-0.0298556350171566,1.6215,282.010009765625,1.0,1.85185185185185,-0.00511342333629727,2.39855337142944,1.69598531723022,1.0,0.931999981403351,3.0,3.0,0.166666666666667,0.12880402803421,0.0,0.0,2.66666666666667,4.7489333152771,1.0,17.07,0.0,0.75552624464035,-0.29891049861908,0.246186017990112,88.0649976730347,1.85185182094574,0.0,0.248741939663887,76.6422653198242,5.40824842453003,30.136 +InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,4.45192527770996,-143.551528930664,,55.918815612793,342.716369628906,0.246498793363571,243.427764892578,-78.5407333374023,2.0,2.08347654342651,763.774658203125,0.42637825012207,157.0,4.67629194259644,6.0,2.23000001907349,444.921051025391,473.507873535156,5.67623996734619,1.0,0.590838313102722,0.0,0.0,0.608220219612122,0.186802923679352,15.99928855896,-0.541899979114532,-0.282817363739014,5.08567523956299,17.3246440887451,-0.262373924255371,-0.110988728702068,1.915,631.039978027344,6.0,5.915,0.165453568100929,6.14891386032104,0.293655604124069,11.0,1.3309999704361,7.0,0.0,0.266666666666667,0.186709836125374,4.0,0.0,2.76543209876543,10.5600671768188,1.0,44.76,28.2019500732422,0.813197076320648,-0.372974097728729,0.10562202334404,196.116994857788,5.91499996185303,,0.312098205089569,102.204689025879,9.28769397735596,56.1025 +InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,6.26478433609009,-66.015266418457,0.0,44.6826553344727,416.268402099609,0.35413259267807,282.952178955078,-37.7867393493652,14.0,2.63239216804504,645.704162597656,0.403744608163834,239.0,4.09538984298706,11.0,2.77999997138977,494.331176757812,527.226440429688,0.0,1.0,0.121041655540466,0.0,0.0,0.0,0.136379450559616,16.0059261322021,-2.75979995727539,-0.0234891343861818,2.20812511444092,13.3320922851562,-0.115331873297691,-0.0351925380527973,4.4963,1339.01000976562,1.0,11.0769230769231,-0.00172985868994147,23.2888069152832,7.61649608612061,1.0,5.55900001525879,12.0,10.0,0.769230769230769,0.455626457929611,0.0,0.0,13.0909090909091,24.7533321380615,1.0,17.07,10.3320922851562,0.863620579242706,-0.385165482759476,0.0247193071991205,172.141995429993,11.0769233703613,0.0,0.0344454310834408,78.0627670288086,9.97931575775146,62.525 +InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,2.91421365737915,-18.3039569854736,0.0,19.459285736084,264.341796875,0.187427252531052,117.168434143066,-6.76572561264038,6.0,0.95710676908493,218.281509399414,0.599985837936401,38.0,5.03814935684204,4.0,2.11999988555908,316.98681640625,369.631866455078,0.0,0.0,0.0,0.0,0.0,0.0,0.14242559671402,12.1100749969482,-1.04939997196198,0.0,0.0,5.0,-0.0495194233953953,0.0,2.5866,331.0,0.0,5.0,0.0,5.85296583175659,1.10124039649963,0.0,3.75399994850159,5.0,6.0,0.6,0.371772468090057,0.0,0.0,5.33333333333333,7.06001758575439,0.0,0.0,2.0,0.85757440328598,-0.170505166053772,0.0662573352456093,72.0659980773926,5.0,0.0,0.104712717235088,52.6450424194336,4.8284273147583,29.816 +InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,4.47589302062988,-183.875732421875,,105.347946166992,-163.908935546875,0.208334013819695,42.3543663024902,-70.6672286987305,2.0,2.3135392665863,845.779113769531,0.133333325386047,83.0,6.93306255340576,4.0,1.78999996185303,110.205825805664,384.320587158203,4.24264049530029,0.0,0.148241385817528,0.0,0.0,0.0,0.713245034217834,34.9720077514648,3.14479994773865,-0.061004500836134,5.3686580657959,18.8069496154785,-0.478443592786789,0.0393156111240387,4.4696,115.040000915527,5.0,3.6,-0.122636020183563,3.69193077087402,9.88976669311523,6.0,2.80200004577637,5.0,0.0,0.0909090909090909,0.20516873896122,3.0,0.0,1.97530864197531,6.08334445953369,0.0,0.0,62.2741928100586,0.286754935979843,-0.173277124762535,0.0444439761340618,225.888994216919,3.59999990463257,,0.348664373159409,274.11474609375,8.34497451782227,50.909 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,4.91400766372681,-243.41064453125,1.0,79.06396484375,155.501052856445,0.217999920248985,154.160598754883,-117.55110168457,14.0,1.8198299407959,718.696838378906,0.400683283805847,161.0,4.60395860671997,7.0,1.46000003814697,319.217163085938,352.046997070312,1.31037068367004,3.0,0.500825941562653,0.0,0.0,0.70710676908493,0.339003592729568,31.972677230835,0.532599985599518,-0.35731640458107,0.0,18.8864231109619,-0.504025399684906,0.0755857601761818,0.3115,494.070007324219,0.0,7.3125,0.117517948150635,7.2518515586853,0.283662766218185,9.0,0.953999996185303,8.0,0.0,0.384615384615385,0.227807953953743,0.0,2.0,5.48096885813149,11.3830013275146,4.0,99.79,22.164493560791,0.660996437072754,-0.324189305305481,0.0916370451450348,206.161997795105,7.3125,1.0,0.271285682916641,163.716110229492,9.33009624481201,56.7168 +InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,5.26788663864136,-220.340591430664,,116.042449951172,7.95774412155151,0.311814188957214,119.907897949219,-107.029830932617,2.0,2.5588014125824,963.81689453125,0.346540629863739,217.0,5.44077491760254,8.0,2.45000004768372,246.852478027344,414.367553710938,2.70160007476807,1.0,0.220968261361122,0.0,1.0,0.0,0.491808772087097,78.9183349609375,0.919700026512146,-0.0819059908390045,12.6136083602905,22.317138671875,-0.453611671924591,-0.0102900052443147,3.0751,366.029998779297,8.0,5.36507936507936,-0.0587615855038166,7.51139736175537,0.845848083496094,14.0,0.896000027656555,9.0,0.0,0.125,0.30519038438797,3.0,2.0,2.98224852071006,10.1470565795898,2.0,29.96,22.3686027526855,0.508191227912903,-0.325216621160507,0.112866051495075,254.041995048523,5.36507940292358,,0.146880075335503,238.894729614258,9.43822479248047,61.8115 +InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,4.51640272140503,-37.6251220703125,0.0,21.393497467041,219.453338623047,0.493609577417374,96.8587188720703,-12.9384593963623,0.0,4.48276376724243,759.186584472656,0.528832495212555,73.0,5.04624652862549,3.0,2.45000004768372,281.665771484375,302.327545166016,0.5,1.0,0.118140250444412,0.0,0.0,0.0,0.180914133787155,15.9949169158936,0.969299972057343,-0.0253007356077433,3.96540641784668,12.3320922851562,-0.109414093196392,-0.0258152820169926,2.4017,674.010009765625,1.0,1.83673469387755,-0.00740462262183428,2.15509128570557,0.939542472362518,1.0,2.12700009346008,4.0,7.0,0.0,0.0262313820421696,0.0,0.0,0.665972944849116,5.85132074356079,1.0,17.07,3.99627590179443,0.819085836410522,-0.29856139421463,0.304107397794724,136.108996391296,1.83673465251923,0.0,0.327584087848663,62.2124290466309,7.6069188117981,44.236 +InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,2.19935870170593,-94.3665390014648,,62.0097389221191,48.2896842956543,0.526972889900208,80.2214965820312,-35.5889778137207,0.0,0.799572467803955,300.981719970703,0.275500684976578,45.0,5.40718269348145,3.0,2.00999999046326,212.712631225586,354.074310302734,0.0,0.0,0.0153829231858253,0.0,0.0,0.0,0.435978353023529,14.003077507019,0.206699997186661,-0.00502963690087199,3.04182171821594,7.16618537902832,-0.250219136476517,-0.00247410940937698,1.2688,154.009994506836,6.0,2.34375,-0.000180991701199673,3.11506819725037,0.0427248887717724,7.0,0.535000026226044,4.0,0.0,0.0,0.219981253147125,1.0,0.0,1.5,4.97105169296265,1.0,26.02,1.16618525981903,0.564021646976471,-0.302463263273239,0.00177269522100687,86.072998046875,2.34375,,0.371585637331009,164.422943115234,3.96410155296326,30.8544
\ No newline at end of file |