diff options
Diffstat (limited to 'predictions/pa-cdk/pa-cdk-prediction.csv')
| -rw-r--r-- | predictions/pa-cdk/pa-cdk-prediction.csv | 603 |
1 files changed, 603 insertions, 0 deletions
diff --git a/predictions/pa-cdk/pa-cdk-prediction.csv b/predictions/pa-cdk/pa-cdk-prediction.csv new file mode 100644 index 0000000..f038228 --- /dev/null +++ b/predictions/pa-cdk/pa-cdk-prediction.csv @@ -0,0 +1,603 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,1,0.4707775125404939,0.5292224874535759,0.9999999999940697,13 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6 +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.6994826632225666,0.30051733677292986,0.9999999999954964,10 +CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,1,0.47044136368115086,0.47511178243592816,0.9455531461170791,20 +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3450537586297875,0.6549462413692818,0.9999999999990693,6 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3450537586297875,0.6549462413692818,0.9999999999990693,6 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.5207673499685206,0.4792326500240975,0.999999999992618,4 +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4841000702332683,0.5158999297548323,0.9999999999881007,6 +C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.7095323920329876,0.22903945265698417,0.9385718446899717,4 +C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,0,0.5480955433898741,0.40588115586913814,0.9539766992590122,22 +COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,,0,0.5325832140875,0.46741678591242347,0.9999999999999235,22 +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5 +CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,,0,0.6821475927730039,0.181125623764805,0.8632732165378089,5 +COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,,0,0.6312666856207606,0.3179913859814777,0.9492580716022383,9 +OCC1=CCN2[C@H]1[C@H](O)CC2,,,,,,0 +O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,,0,0.6265736610695011,0.30693180977917933,0.9335054708486803,3 +CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C,,1,0.3731813826382371,0.4857631952705022,0.8589445779087393,14 +CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4547469052634809,0.4623501565322921,0.917097061795773,2 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,,0,0.47063835534635495,0.4504579386595289,0.9210962940058838,12 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,,1,0.47674556404904805,0.4886480398684896,0.9653936039175376,16 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,,1,0.47674556404904805,0.4886480398684896,0.9653936039175376,16 +C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,,1,0.38838014131219883,0.527250291559757,0.9156304328719558,14 +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.50980926838423,0.476584830772501,0.986394099156731,4 +C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.37399696121717557,0.5626285659178419,0.9366255271350173,5 +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.32470997683588076,0.6210914192664534,0.945801396102334,15 +C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4369849082893079,0.45518950319412044,0.8921744114834285,14 +C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3848876343691341,0.518380939176734,0.9032685735458681,16 +CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,,1,0.37595355537747616,0.4500408447051428,0.825994400082619,11 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.3799773536071703,0.5782470490374744,0.9582244026446446,5 +COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,,0,0.48305002729912655,0.4620828332106808,0.9451328605098074,2 +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O,,0,0.4781736874335917,0.41316543695653385,0.8913391243901255,20 +CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3,,0,0.5782182436558955,0.29068230432074865,0.8689005479766442,28 +O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,,0,0.6286589961562108,0.31019447299790975,0.9388534691541206,3 +COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,,0,0.6728599160200557,0.1835983095312949,0.8564582255513506,5 +CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,,0,0.5876928620785705,0.18139723613314163,0.7690900982117121,4 +O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,,,,,0.743491911614819,1 +CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.8872327572498894,0.0,0.8872327572498895,2 +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6 +C1OCC2=CCN3C2C(O1)CC3,,,,,0.790867412993551,1 +CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],,0,0.3918473609152764,0.3775810440773287,0.7694284049926051,4 +CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,,0,0.7193504470815019,0.0,0.719350447081502,4 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C,,1,0.4283562010765733,0.5418264136095139,0.9701826146860874,16 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.4900861311092359,0.4582380849659144,0.9483242160751503,21 +C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5 +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C,,1,0.4252741951328097,0.4893424235012257,0.9146166186340353,15 +C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,,1,0.410306060569146,0.46372189486954124,0.8740279554386873,13 +CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,,0,0.41985009624559727,0.4174359303532747,0.8372860265988719,6 +CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,,0,0.6566901337243607,0.10911410886834041,0.7658042425927012,42 +OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],,0,0.7359640780176464,0.0,0.7359640780176464,3 +O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],,,,,,0 +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],,0,0.8340459534475672,0.0,0.8340459534475672,4 +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C,,0,0.6042992278867076,0.3126917252552177,0.9169909531419254,31 +CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,,0,0.4361338766276219,0.3339893731810033,0.7701232498086252,7 +CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,,0,0.5479042681707972,0.24356784820967714,0.7914721163804743,3 +CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,,0,0.621960283569726,0.15102229454023905,0.772982578109965,46 +C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C,,1,0.4555491528133897,0.46745034759888426,0.9229995004122741,22 +C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,,1,0.3456032774773086,0.5936549520444818,0.9392582295217904,14 +C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.31215041886375555,0.6131213653786157,0.9252717842423713,3 +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C,,1,0.4582294061360568,0.4592947673677513,0.917524173503808,12 +C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.46170958988271255,0.46431935998365237,0.9260289498663649,2 +CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.46170958988271255,0.46431935998365237,0.9260289498663649,2 +CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.4841000702332683,0.5158999297548323,0.9999999999881007,6 +COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,,1,0.43771715163570646,0.4983782284012969,0.9360953800370034,15 +CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,,,,,,0 +CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.4721414108319362,0.46351262791775644,0.9356540387496927,4 +CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.7095323920329876,0.22903945265698417,0.9385718446899717,4 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,,0,0.6210005803271714,0.3134237372484312,0.9344243175756026,3 +COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,,0,0.4900861311092359,0.4582380849659144,0.9483242160751503,21 +Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,,,,,0.733233955705085,1 +COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.8701707565870366,0.0,0.8701707565870366,15 +O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2,,0,0.7109840248682818,0.0,0.7109840248682818,3 +O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,,,,,,0 +C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,,0,0.48633103361742763,0.48083801003326143,0.9671690436506891,2 +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,,0,0.46162445120879947,0.4608833505030876,0.9225078017118871,2 +O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3,,0,0.6544662757343205,0.22433139155361276,0.8787976672879333,61 +CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O,,0,0.6483697332662542,0.3097543163723409,0.9581240496385951,3 +O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C,,1,0.36041615641164976,0.4792343626704829,0.8396505190821327,12 +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O,,0,0.6265148360342191,0.28528864710578394,0.9118034831400031,10 +CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,,0,0.5120548756496439,0.32806916125488306,0.840124036904527,69 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O,,1,0.4346235890961892,0.43970946060277444,0.8743330496989637,14 +O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7750151316997254,0.7750151316997254,3 +OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O,,0,0.6117400517122329,0.31456557426015874,0.9263056259723916,3 +CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C,,1,0.0,0.9332286360232425,0.9332286360232425,2 +CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,,,,,0.7268272263942479,1 +CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C,,1,0.0,0.9622316765940933,0.9622316765940933,2 +CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C,,1,0.4800790777434243,0.5081696604358397,0.988248738179264,4 +CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C,,1,0.34586540695149787,0.4358420454445421,0.7817074523960399,9 +CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C,,1,0.41231339155204527,0.5249984965130765,0.9373118880651218,14 +O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,,1,0.43777453741197686,0.49124025394820875,0.9290147913601856,15 +O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C,,1,0.44821130125504977,0.5052913366533948,0.9535026379084446,19 +CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5021820061411344,0.48014428416434457,0.9823262903054789,4 +CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3866584298078753,0.5626438085673973,0.9493022383752725,5 +OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C,,0,0.469248912117999,0.34667211374654083,0.8159210258645399,14 +CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,,,,,,0 +COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,,,,,0.7574883796555502,1 +CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2,,,,,0.770474864695354,1 +CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O,,1,0.4062803696790684,0.4658002955824144,0.8720806652614828,15 +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C,,1,0.2904156796069435,0.45651994214331354,0.7469356217502571,5 +CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C,,0,0.4815784319211342,0.3383794694036419,0.8199579013247761,15 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C,,1,0.39359210967259173,0.4520514639440928,0.8456435736166845,11 +CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3,,1,0.39662736361374124,0.514634753712354,0.9112621173260952,14 +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-],,0,0.4755968782308417,0.36617473218295626,0.841771610413798,11 +CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3,,0,0.5782182436558955,0.29068230432074865,0.8689005479766442,28 +CCC[N+]12CCC(C2C(=CC1)CO)O,,,,,0.7666944291751425,1 +O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C,,0,0.48862623941059313,0.4638447274617224,0.9524709668723156,2 +C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O,,0,0.5133770074825831,0.41336388738997853,0.9267408948725616,23 +OCC1=CC[N+]2(C1C(O)CC2)CC,,,,,0.8259170993700308,1 +OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,,0,0.5758336751799071,0.3680682013287254,0.9439018765086326,10 +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O,,0,0.6914901753227417,0.2643915102800154,0.9558816856027571,11 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C,,0,0.5325832140875,0.46741678591242347,0.9999999999999235,22 +CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C,,1,0.38838014131219883,0.527250291559757,0.9156304328719558,14 +CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C,,0,0.44271284821601287,0.3956706403787206,0.8383834885947334,13 +CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,,,,,,0 +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C,,0,0.6296484813844369,0.2911488354411211,0.9207973168255579,9 +CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C,,1,0.37287458260569656,0.4842009036427703,0.8570754862484669,14 +C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C,,0,0.9308197752179193,0.0,0.9308197752179193,2 +O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C,,,,,,0 +OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-],,,,,0.8926455237715469,1 +CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O,,0,0.7559842618040833,0.0,0.7559842618040833,3 +CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O,,0,0.9649522113927178,0.0,0.9649522113927178,2 +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3,,0,0.604399614801071,0.26461471998200103,0.869014334783072,44 +COCC1=CCN2C1C(O)CC2,,,,,0.7631656365220228,1 +CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.40089158127033514,0.5865003675351432,0.9873919488054784,5 +COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C,,0,0.6162920112959425,0.20532212862765162,0.821614139923594,4 +OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3,,1,0.3796944581497953,0.4946111458785145,0.8743056040283097,14 +C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO,,0,0.9999999999960999,0.0,0.9999999999960999,2 +C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C,,0,0.9308197752179193,0.0,0.9308197752179193,2 +O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O,,1,0.4707775125404939,0.5292224874535759,0.9999999999940697,13 +C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,,1,0.47674556404904805,0.4886480398684896,0.9653936039175376,16 +C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3,,0,0.48042566902453826,0.4772011680863015,0.9576268371108396,4 +OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3,,1,0.0,0.9314994004984233,0.9314994004984234,2 +OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C,,0,0.4491790437051709,0.3378955724021164,0.7870746161072872,12 +C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,,0,0.6570664796738941,0.29904046255455174,0.9561069422284458,65 +C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5 +C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.4841000702332683,0.5158999297548323,0.9999999999881007,6 +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-],,0,0.7095323920329876,0.22903945265698417,0.9385718446899717,4 +C/C=C/1\C=C(\C)/C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.40089158127033514,0.5865003675351432,0.9873919488054784,5 +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.5325832140875,0.46741678591242347,0.9999999999999235,22 +COCC1=CCN2C1[C@H](OC)CC2,,,,,,0 +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O,,0,0.5272562590302804,0.27439808027500723,0.8016543393052876,9 +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O,,0,0.4800681293335962,0.3225772195017886,0.8026453488353849,10 +CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C,,0,0.7500610157289178,0.0,0.7500610157289178,3 +OCC1=CCN2C1[C@@H](CC2)OC(=O)C,,,,,0.7648604443485656,1 +C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C,,0,0.5556448096190536,0.3808778767277336,0.9365226863467871,33 +CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C,,0,0.43248636096196685,0.4275780138270912,0.8600643747890581,14 +C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-],,0,0.5207673499685206,0.4792326500240975,0.999999999992618,4 +C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,1,0.3799773536071703,0.5782470490374744,0.9582244026446446,5 +C=C/C/1=C\C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,1,0.0,0.9999999999966341,0.9999999999966341,2 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.320820815211663,0.6791791847851747,0.9999999999968376,3 +C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C,,1,0.42822587023884934,0.48634572559148015,0.9145715958303294,15 +O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,1,0.3869644347861265,0.5683735705771218,0.9553380053632482,5 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C,,0,0.44271284821601287,0.3956706403787206,0.8383834885947334,13 +C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.6226052117727521,0.3160119978725595,0.9386172096453115,3 +O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,,,,,,0 +O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O,,0,0.5953814210089995,0.2396259587929622,0.8350073798019617,29 +C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C,,,,,0.8029008494059443,1 +C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,,0,0.6570664796738941,0.29904046255455174,0.9561069422284458,65 +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.6947527455742508,0.23053908354838273,0.9252918291226336,4 +CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C,,0,0.46337966636474837,0.29798538903628796,0.7613650554010364,5 +CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,1,0.47044136368115086,0.47511178243592816,0.9455531461170791,20 +OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3,,1,0.39433123701563555,0.5262939598206862,0.9206251968363216,14 +CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5 +C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.40089158127033514,0.5865003675351432,0.9873919488054784,5 +OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1,,,,,,0 +C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,,,,,0.7202539065826126,1 +OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O,,0,0.5115974913666012,0.3232788112178359,0.834876302584437,8 +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C,,0,0.4956740329499315,0.4736981200501848,0.9693721530001164,19 +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O,,0,0.5863407044129935,0.30112229848912775,0.8874630029021212,33 +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O,,0,0.5304753905141865,0.3926273564664524,0.923102746980639,12 +C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C,,0,0.4941678170475801,0.38914867950803167,0.8833164965556118,30 +COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.6543561483155589,0.2517078292922462,0.906063977607805,41 +CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C,,0,0.4492098432701186,0.37335688679804097,0.8225667300681596,20 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C,,0,0.43445684837309173,0.42393368034769263,0.8583905287207845,12 +O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,,1,0.38315763820887216,0.4431645689906226,0.8263222071994947,15 +SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C,,0,0.6162273720890131,0.15596197067958076,0.7721893427685939,54 +COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3,,0,0.4227091244626231,0.38272734753722404,0.8054364719998471,19 +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C,,1,0.34680298446695934,0.47991369902979725,0.8267166834967566,12 +COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.6009921636386985,0.1611979602816465,0.762190123920345,42 +CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C,,1,0.34680298446695934,0.47991369902979725,0.8267166834967566,12 +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C,,0,0.5512607498459604,0.18292091459450502,0.7341816644404654,20 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C,,0,0.4630918366749537,0.4078027104309853,0.870894547105939,13 +SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C,,0,0.6069908468447004,0.1526754325294224,0.7596662793741228,25 +CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,1,0.3162729178438821,0.5078870568178726,0.8241599746617546,13 +[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,,0 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C,,,,,,0 +CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.5185936429371824,0.3545973289621672,0.8731909718993497,30 +O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,0,0.7157509355831662,0.0,0.715750935583166,2 +COC(=O)C1=CCN2[C@H]1[C@H](O)CC2,,,,,,0 +O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,,,,,0 +OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC,,1,0.3152601277394595,0.6088591868059089,0.9241193145453683,3 +CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3,,1,0.3529629733978267,0.5383156176675779,0.8912785910654045,15 +CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5211802389053665,0.3675492359955742,0.8887294749009407,30 +OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,,,,,,0 +CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,,,,,,0 +CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C,,0,0.4837535125110774,0.4465148800948115,0.9302683926058888,6 +CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C,,0,0.46689529881502706,0.3598317379065192,0.8267270367215462,9 +COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C,,0,0.7856720889183789,0.0,0.7856720889183789,5 +CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3,,1,0.3529629733978267,0.5383156176675779,0.8912785910654045,15 +CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-],,,,,,0 +COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,,0 +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-],,0,0.6996054705124972,0.17494547806009034,0.8745509485725875,5 +O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O,,0,0.5052310593882868,0.45518277207328894,0.9604138314615758,6 +CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C,,1,0.3796988370041644,0.47768286098038665,0.8573816979845511,18 +C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3450537586297875,0.6549462413692818,0.9999999999990693,6 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C,,1,0.4283562010765733,0.5418264136095139,0.9701826146860874,16 +C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO,,0,0.9999999999960999,0.0,0.9999999999960999,2 +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.6947527455742508,0.23053908354838273,0.9252918291226336,4 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C,,1,0.38838014131219883,0.527250291559757,0.9156304328719558,14 +C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C,,0,0.9308197752179193,0.0,0.9308197752179193,2 +OC1CCN2C1C(=CC2)COC(=O)c1ccccc1,,,,,0.7514791322302511,1 +CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C,,0,0.6332746447275532,0.25025838808037437,0.8835330328079275,41 +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.23107532092907127,0.6873743876328322,0.9184497085619036,4 +CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C,,0,0.6162868404921364,0.24695819483397993,0.8632450353261164,54 +CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C,,0,0.6046995703221971,0.24939274578682302,0.8540923161090201,66 +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3,,0,0.6544662757343205,0.22433139155361276,0.8787976672879333,61 +CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,,0,0.6477010130770526,0.234481844308739,0.8821828573857917,62 +CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,,0,0.49578730482194516,0.41437777349990645,0.9101650783218516,13 +CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C,,0,0.5060126861051428,0.4398954265102206,0.9459081126153633,13 +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,,,,0.9090213732445289,1 +CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C,,1,0.4488716345005007,0.508409311074576,0.9572809455750766,15 +O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O,,,,,0.7221010538471513,1 +OCC1=CC[N+]2(C1C(O)CC2)[O-],,,,,0.8926455237715469,1 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C,,0,0.5556448096190536,0.3808778767277336,0.9365226863467871,33 +CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.8976323680918117,0.0,0.8976323680918117,2 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,1,0.4717108657682175,0.4855519254052674,0.9572627911734849,4 +CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3,,1,0.4406191598620201,0.4633595560893317,0.9039787159513519,2 +O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C,,0,0.5634318740177742,0.22916628913641693,0.7925981631541912,14 +CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C,,1,0.39377194258552617,0.4944454770949964,0.8882174196805226,7 +C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.37399696121717557,0.5626285659178419,0.9366255271350173,5 +CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C,,0,0.4533775667915035,0.3923226692142127,0.8457002360057162,13 +OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C,,,,,0.9117969244856458,1 +O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,1,0.3869644347861265,0.5683735705771218,0.9553380053632482,5 +C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C,,0,0.6767782733982326,0.24212534767149907,0.9189036210697317,51 +COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1,,,,,,0 +c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2,,,,,,0 +O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C,,,,,,0 +O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,,,,,0 +OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1,,,,,,0 +O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3,,,,,,0 +OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C,,,,,,0 +C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.6226052117727521,0.3160119978725595,0.9386172096453115,3 +OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.32470997683588076,0.6210914192664534,0.945801396102334,15 +C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,,,,,0.7202539065826126,1 +OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O,,0,0.5896434100336395,0.3519398334185592,0.9415832434521988,5 +O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C,,0,0.5758336751799071,0.3680682013287254,0.9439018765086326,10 +O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-],,1,0.43931167576178426,0.47819598831761384,0.9175076640793981,13 +O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-],,,,,,0 +CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,,0,0.5120548756496439,0.32806916125488306,0.840124036904527,69 +O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3,,0,0.4998885955212378,0.49614957088392664,0.9960381664051644,14 +O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O,,,,,0.8634044256290946,1 +CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C,,0,0.664391248560846,0.16230569276643675,0.8266969413272828,5 +O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,0,0.6728518037884172,0.16267297561367108,0.8355247794020884,5 +CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.5044527079156422,0.35521986436452946,0.8596725722801716,12 +CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,,0,0.6208443721573494,0.24772249214616957,0.8685668643035189,25 +C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,,1,0.32545222213686387,0.47404362824730534,0.7994958503841691,10 +CC(=O)OCC1=CCN2C1C(O)CC2,,,,,0.8266164917246602,1 +CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C,,,,,,0 +CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC,,0,0.7281630300729289,0.061151782596936134,0.7893148126698651,26 +O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2,,1,0.32602943266876816,0.45933926072396486,0.7853686933927331,5 +C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O,,1,0.3694274942212224,0.5599676965302081,0.9293951907514305,5 +C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C,,0,0.5974199029076368,0.1980451852617382,0.795465088169375,4 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O,,1,0.4346235890961892,0.43970946060277444,0.8743330496989637,14 +C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3,,1,0.41958126271127594,0.44149188267607553,0.8610731453873515,20 +C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.4648141961047894,0.4580685344655406,0.92288273057033,2 +C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,1,0.4369849082893079,0.45518950319412044,0.8921744114834285,14 +CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C,,0,0.5633766233727052,0.321762731601953,0.8851393549746582,5 +CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.46912475242628043,0.46630813401686383,0.9354328864431442,4 +CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,,1,0.34765716302900246,0.5315019212444879,0.8791590842734904,13 +OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O,,0,0.6570173744913875,0.19625776146725732,0.8532751359586449,4 +CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C,,0,0.4693826991628125,0.4572693343270898,0.9266520334899023,14 +CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C,,,,,0.7333022356767355,1 +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O,,1,0.38287377297841785,0.488914920475445,0.8717886934538629,16 +CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O,,1,0.3810306836973951,0.4933058021988677,0.8743364858962629,16 +CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C,,0,0.5708369118860064,0.4088529801681551,0.9796898920541613,7 +C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C,,1,0.452294826508926,0.454897737490087,0.907192563999013,14 +C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C,,1,0.452294826508926,0.454897737490087,0.907192563999013,14 +CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C,,,,,,0 +C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C,,0,0.7049960373701547,0.0,0.7049960373701547,2 +CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C,,,,,,0 +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,,0,0.714786699217139,0.0,0.714786699217139,6 +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,,0,0.714786699217139,0.0,0.714786699217139,6 +CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C,,1,0.4295803364734064,0.48653026453811493,0.9161106010115213,15 +OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,,1,0.410093051462161,0.5215260508872993,0.9316191023494603,16 +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C,,0,0.4630918366749537,0.4078027104309853,0.870894547105939,13 +CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C,,1,0.34680298446695934,0.47991369902979725,0.8267166834967566,12 +C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C,,1,0.3995858766488059,0.5287736358891901,0.9283595125379961,14 +C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C,,0,0.5517990363435618,0.3269808108556921,0.8787798471992538,31 +CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,,,,,0.8101486587686006,1 +CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2,,,,,0.8801568865993008,1 +CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3,,1,0.4409266302009474,0.46139229709972057,0.902318927300668,20 +O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O,,1,0.4536277582740949,0.5190787104998376,0.9727064687739324,13 +CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C,,0,0.5971432412433042,0.31837939342319904,0.9155226346665032,33 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C,,0,0.6034565874769022,0.326269185820103,0.9297257732970051,33 +O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,,1,0.40116112341871135,0.47682211978143546,0.8779832432001469,13 +O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1,,0,0.5507050956426296,0.30256129378313706,0.8532663894257666,26 +O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1,,0,0.6729655501538424,0.18164951374265303,0.8546150638964954,48 +CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,,1,0.46316086425502684,0.47496375035548544,0.9381246146105122,2 +CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C,,0,0.8976323680918117,0.0,0.8976323680918117,2 +C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3456062489059339,0.5390284649474628,0.8846347138533968,13 +OC1CCN2C1C(=CC2)COc1ccc[nH]1,,,,,,0 +COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1,,,,,0.7045675907492542,1 +CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,,,,,0.8503981049712837,1 +CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C,,0,0.6478932664360401,0.21918117607485468,0.8670744425108947,38 +CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C,,1,0.4177504389811012,0.46607239758779534,0.8838228365688966,17 +C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C,,0,0.39379601599181246,0.386458482599586,0.7802544985913984,8 +C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O,,,,,0.801691009188449,1 +CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,,0,0.6821475927730039,0.181125623764805,0.8632732165378089,5 +O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O,,0,0.6994826632225666,0.30051733677292986,0.9999999999954964,10 +O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6 +O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6 +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13 +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.4900861311092359,0.4582380849659144,0.9483242160751503,21 +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,,0,0.48862623941059313,0.4638447274617224,0.9524709668723156,2 +O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,,0,0.48862623941059313,0.4638447274617224,0.9524709668723156,2 +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,,0,0.48862623941059313,0.4638447274617224,0.9524709668723156,2 +O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,,0,0.48862623941059313,0.4638447274617224,0.9524709668723156,2 +OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC,,,,,0.8259170993700308,1 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O,,0,0.6286589961562108,0.31019447299790975,0.9388534691541206,3 +O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3,,0,0.4998885955212378,0.49614957088392664,0.9960381664051644,14 +CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5211802389053665,0.3675492359955742,0.8887294749009407,30 +C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C,,0,0.48546671113345896,0.28944216610937,0.774908877242829,19 +C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,0,0.7139450380209524,0.0,0.7139450380209524,2 +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C,,0,0.7351668325023738,0.0,0.7351668325023738,4 +OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3,,1,0.0,0.9369120956002631,0.9369120956002631,2 +CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O,,0,0.6247055689290563,0.35636539235914616,0.9810709612882024,8 +CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O,,0,0.6770520890465814,0.25760729819682365,0.934659387243405,11 +OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C,,,,,0.8231792626037501,1 +O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl,,,,,,0 +C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3078047120961442,0.5572228418657887,0.865027553961933,14 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C,,1,0.4283562010765733,0.5418264136095139,0.9701826146860874,16 +CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.5044527079156422,0.35521986436452946,0.8596725722801716,12 +CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-],,0,0.49460838499595017,0.3548589683623735,0.8494673533583238,7 +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C,,1,0.42822587023884934,0.48634572559148015,0.9145715958303294,15 +OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.5571338089990155,0.3080552037167281,0.8651890127157437,8 +C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.398738460214426,0.5064994929455653,0.9052379531599913,20 +OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O,,0,0.6815224273612853,0.2662154256160671,0.9477378529773524,11 +COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O,,0,0.6615864148919671,0.24623614060142132,0.9078225554933884,61 +C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C,,1,0.42822587023884934,0.48634572559148015,0.9145715958303294,15 +CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C,,1,0.3963478826986627,0.5091462987804166,0.9054941814790793,14 +CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O,,0,0.6096421636270352,0.27408274815819944,0.8837249117852346,6 +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-],,0,0.618087215353365,0.25720569725715653,0.8752929126105214,62 +CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-],,0,0.63721032550304,0.25234034359437835,0.8895506690974183,44 +CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1,,,,,,0 +CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,,,,,,0 +CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C,,0,0.6300742441691989,0.2561244186349648,0.8861986628041636,63 +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O,,1,0.4403779774120135,0.45118547213593707,0.8915634495479505,8 +O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O,,0,0.506612953252625,0.36049110074878793,0.8671040540014129,22 +OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C,,1,0.35978308641303386,0.5167536642681231,0.8765367506811569,10 +C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO,,0,0.8748439801864036,0.0,0.8748439801864036,2 +C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C,,0,0.44271284821601287,0.3956706403787206,0.8383834885947334,13 +C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C,,,,,,0 +CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.6632976148020906,0.2923470725116547,0.9556446873137453,44 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C,,0,0.551893557286411,0.4076894628019996,0.9595830200884105,12 +CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.6543561483155589,0.2517078292922462,0.906063977607805,41 +ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O,,0,0.9344930836341027,0.0,0.9344930836341027,2 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,0,0.49334622630369124,0.4708667649892645,0.9642129912929557,4 +CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,,0,0.512088653566745,0.30405713622037867,0.8161457897871237,8 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O,,0,0.9326096273188998,0.0,0.9326096273188998,2 +O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C,,0,0.43445684837309173,0.42393368034769263,0.8583905287207845,12 +COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C,,0,0.5672268831414062,0.27197472539949896,0.8392016085409052,16 +C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C,,0,0.3961377234167754,0.38016305706787173,0.7763007804846471,4 +CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C,,1,0.21957116669710317,0.6371061790268217,0.8566773457239248,4 +C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,1,0.3972330897867154,0.5019844494868082,0.8992175392735235,18 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C,,0,0.5772900550191885,0.3598596584012721,0.9371497134204605,27 +CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,,0,0.6208443721573494,0.24772249214616957,0.8685668643035189,25 +CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.5044527079156422,0.35521986436452946,0.8596725722801716,12 +OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,0,0.6728518037884172,0.16267297561367108,0.8355247794020884,5 +OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3,,1,0.0,0.9430238061532193,0.9430238061532193,2 +C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C,,,,,0.7399131854273823,1 +CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C,,1,0.39334532075872947,0.5358076442560052,0.9291529650147348,19 +O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3,,0,0.6544662757343205,0.22433139155361276,0.8787976672879333,61 +CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C,,0,0.6314212559572622,0.2508488082309469,0.8822700641882091,7 +CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C,,0,0.9556355421197672,0.0,0.9556355421197672,2 +CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C,,0,0.6497554622375982,0.24631034241848118,0.8960658046560794,7 +CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C,,0,0.9315492235314308,0.0,0.9315492235314308,2 +CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C,,1,0.30841416653618753,0.5097622586443894,0.8181764251805769,5 +C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C,,0,0.5104104583591161,0.26209053962148304,0.7725009979805991,6 +COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C,,0,0.6822917960032823,0.15039735568181858,0.8326891516851009,6 +C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2,,,,,0.7798680996142477,1 +CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C,,,,,,0 +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C,,0,0.5480607794738769,0.35635717674838724,0.9044179562222643,5 +CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C,,0,0.6805342228221062,0.18940593354718252,0.8699401563692886,5 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3,,0,0.47614251427052484,0.4685175460580063,0.9446600603285312,4 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23,,1,0.31764160335688263,0.627727594859051,0.9453691982159337,6 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.0,0.9267195136989368,0.9267195136989368,2 +CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.483496160962467,0.5165038390264169,0.999999999988884,18 +OCC1=CCN(C)CC[C@H](C1=O)O,,,,,,0 +CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.5791239031923249,0.3412369512973456,0.9203608544896705,26 +CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,0,0.5423826795434515,0.36251846414524425,0.9049011436886958,58 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.33708639530165757,0.5590107615634134,0.8960971568650711,13 +OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.32658466670435193,0.5502995169256898,0.8768841836300418,13 +CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C,,1,0.4601877765055084,0.4847913782766653,0.9449791547821739,22 +CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.483496160962467,0.5165038390264169,0.999999999988884,18 +CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.6046920809489578,0.39530791902795104,0.9999999999769088,29 +CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C,,1,0.3629999041859695,0.5387883410514009,0.9017882452373704,17 +C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.5379344319545153,0.4281089124382432,0.9660433443927585,21 +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C,,0,0.6308424082644841,0.3137619199165573,0.9446043281810413,55 +C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,0,0.5409520357292965,0.4432099736772674,0.9841620094065638,23 +C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.5409520357292965,0.4432099736772674,0.9841620094065638,23 +C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,,0,0.6046920809489578,0.39530791902795104,0.9999999999769088,29 +CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.9400094888084332,0.9400094888084332,2 +C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,0,0.6046920809489578,0.39530791902795104,0.9999999999769088,29 +CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,0,0.6594222167872736,0.338388960076088,0.9978111768633615,34 +C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,0,0.6046920809489578,0.39530791902795104,0.9999999999769088,29 +CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.9400094888084332,0.9400094888084332,2 +CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,0,0.5423826795434515,0.36251846414524425,0.9049011436886958,58 +CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C,,0,0.48739666842756163,0.43642100474224615,0.9238176731698078,20 +CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C,,,,,,0 +CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1,,,,,,0 +CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.4586213028936143,0.4453902773993217,0.904011580292936,19 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C,,1,0.3452289256095858,0.5264891492960968,0.8717180749056828,15 +C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,,0,0.6479394185225648,0.3194351465728684,0.9673745650954333,49 +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,0,0.5423826795434515,0.36251846414524425,0.9049011436886958,58 +CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C,,1,0.35060961415979497,0.5205246425420289,0.8711342567018239,12 +CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.9400094888084332,0.9400094888084332,2 +CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C,,0,0.5797605964860374,0.3584345407758682,0.9381951372619056,65 +CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C,,0,0.5423826795434515,0.36251846414524425,0.9049011436886958,58 +CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.3427943570647043,0.5522194505999433,0.8950138076646476,13 +CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C,,1,0.3329249384714255,0.5452266721030087,0.8781516105744342,13 +C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,,1,0.0,0.9267195136989368,0.9267195136989368,2 +CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C,,0,0.47762146698945224,0.421088850996322,0.8987103179857742,20 +CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C,,0,0.5354442948412927,0.4043378599710504,0.9397821548123431,47 +C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,,0,0.6479394185225648,0.3194351465728684,0.9673745650954333,49 +C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.5409520357292965,0.4432099736772674,0.9841620094065638,23 +C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.2880180149501844,0.5853890982583088,0.8734071132084932,12 +C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,0,0.6046920809489578,0.39530791902795104,0.9999999999769088,29 +CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3,,1,0.4176997916413485,0.5316949598431453,0.9493947514844939,20 +CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C,,1,0.3629999041859695,0.5387883410514009,0.9017882452373704,17 +CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C,,1,0.41985217701936767,0.4464106699544008,0.8662628469737684,16 +COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C,,1,0.28494866678688585,0.6142066438167908,0.8991553106036766,12 +O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3,,1,0.4112303297824383,0.47575332961163286,0.8869836593940713,11 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,,0,0.49650802103622615,0.4752773036755423,0.9717853247117684,4 +C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C,,0,0.452395938061626,0.4005510015005946,0.8529469395622206,13 +C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2,,1,0.42923091857610673,0.44629682613583166,0.8755277447119384,16 +C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,1,0.4586965542822797,0.4666593608854665,0.9253559151677462,4 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2,,1,0.3986413955492789,0.4797629572616504,0.8784043528109292,11 +O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3,,0,0.44675439130551853,0.4376622447135191,0.8844166360190376,12 +OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.5899604630394155,0.3374591442643285,0.9274196073037441,5 +C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C,,1,0.35872101919821314,0.37663298001207224,0.7353539992102853,2 +O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2,,0,0.37983475873729444,0.3646819719798595,0.7445167307171541,2 +COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.8158819432233226,0.08557866259386217,0.9014606058171848,20 +CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,,,,,,0 +O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,,,,,,0 +CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C,,,,,,0 +O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C,,0,0.5042606119996518,0.3491940470984075,0.8534546590980594,7 +O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7870731956947054,0.7870731956947054,4 +OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2,,1,0.0,0.7197830661659945,0.7197830661659945,2 +O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.6239136752376953,0.3052100230670728,0.929123698304768,3 +CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,,0 +CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C,,0,0.452395938061626,0.4005510015005946,0.8529469395622206,13 +O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F,,0,0.4755360865172797,0.23572843329090223,0.7112645198081818,3 +O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C,,0,0.7684796507839553,0.0,0.7684796507839553,3 +O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C,,0,0.6291214940506934,0.1748536525143164,0.8039751465650098,41 +COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1,,,,,,0 +O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2,,0,0.6239136752376953,0.3052100230670728,0.929123698304768,3 +CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,1,0.42923091857610673,0.44629682613583166,0.8755277447119384,16 +CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C,,1,0.31157147320597717,0.4889886154108298,0.8005600886168069,10 +COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2,,1,0.413067167747212,0.46977677950539165,0.8828439472526036,13 +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.3137485592291963,0.6289779447769611,0.9427265040061573,6 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.37740530827120217,0.5627154676097812,0.9401207758809833,5 +C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C,,1,0.31157147320597717,0.4889886154108298,0.8005600886168069,10 +O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O,,0,0.4459649343456487,0.4250286775290747,0.8709936118747234,12 +C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C,,0,0.452395938061626,0.4005510015005946,0.8529469395622206,13 +C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C,,0,0.452395938061626,0.4005510015005946,0.8529469395622206,13 +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O,,1,0.37740530827120217,0.5627154676097812,0.9401207758809833,5 +C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,1,0.42923091857610673,0.44629682613583166,0.8755277447119384,16 +C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,,1,0.27513864313991016,0.5279971012383111,0.8031357443782213,9 +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C,,0,0.9560469386595567,0.0,0.9560469386595567,2 +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C,,0,0.9560469386595567,0.0,0.9560469386595567,2 +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C,,0,0.452395938061626,0.4005510015005946,0.8529469395622206,13 +OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O,,0,0.5284192552567085,0.31688972308047575,0.8453089783371842,11 +C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C,,0,0.43367456134623433,0.3570728765380259,0.7907474378842603,9 +OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O,,0,0.5284192552567085,0.31688972308047575,0.8453089783371842,11 +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C,,0,0.43367456134623433,0.3570728765380259,0.7907474378842603,9 +O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,,,,,,0 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,0,0.4576542026736521,0.4527709962591429,0.910425198932795,2 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,,0,0.9176793248402184,0.0,0.9176793248402184,2 +C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C,,1,0.32555012267304595,0.47445068269616697,0.8000008053692129,12 +C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C,,1,0.32555012267304595,0.47445068269616697,0.8000008053692129,12 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C,,1,0.3686680193721161,0.576998657519062,0.945666676891178,10 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,,0,0.49650802103622615,0.4752773036755423,0.9717853247117684,4 +COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1,,,,,,0 +COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1,,0,0.6006207952402874,0.1685815750176904,0.7692023702579779,9 +C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C,,0,0.47279964158676496,0.411019783711259,0.8838194252980239,20 +O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.6239136752376953,0.3052100230670728,0.929123698304768,3 +ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C,,0,0.4810967615867826,0.23993670989013932,0.721033471476922,6 +O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,,0,0.4567633512229779,0.30056805805498654,0.7573314092779644,10 +ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C,,1,0.3808682522628014,0.48709108136879997,0.8679593336316015,16 +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3,,0,0.4793457343986109,0.3909275692410397,0.8702733036396507,23 +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-],,0,0.51413592761657,0.351900766609901,0.866036694226471,30 +COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C,,0,0.6060064851335378,0.2535191570172523,0.8595256421507901,36 +c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2,,,,,,0 +O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1,,,,,,0 +CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C,,,,,,0 +C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,1,0.0,0.9233143120124634,0.9233143120124634,2 +O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1,,,,,,0 +O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3,,,,,,0 +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC,,,,,0.7012113862447695,1 +COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1,,,,,,0 +O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2,,1,0.35472293938761085,0.5353129643766821,0.890035903764293,13 +C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C,,,,,,0 +COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C,,,,,,0 +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.3137485592291963,0.6289779447769611,0.9427265040061573,6 +C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,,0,0.9176793248402184,0.0,0.9176793248402184,2 +C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C,,1,0.32555012267304595,0.47445068269616697,0.8000008053692129,12 +C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C,,0,0.6208198655534237,0.3086965209903475,0.9295163865437711,3 +C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2,,1,0.39737708952631956,0.45877027291322753,0.8561473624395471,11 +CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C,,1,0.4592305649327954,0.47806624032761497,0.9372968052604104,2 +CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C,,0,0.6208198655534237,0.3086965209903475,0.9295163865437711,3 +O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2,,,,,,0 +CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C,,1,0.32555012267304595,0.47445068269616697,0.8000008053692129,12 +OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C,,1,0.3217787022045456,0.4777565047896967,0.7995352069942424,10 +CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C,,1,0.40225854998597155,0.44589017505815454,0.8481487250441261,17 +O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C,,0,0.6291214940506934,0.1748536525143164,0.8039751465650098,41 +C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,,0,0.7153770034273426,0.0,0.7153770034273426,11 +C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,,0,0.7153770034273426,0.0,0.7153770034273426,11 +OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,,,,0.8788621229149677,1 +CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2,,,,,,0 +OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1,,,,,,0 +O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C,,0,0.4888668200931344,0.3118533373231915,0.8007201574163259,8 +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C,,0,0.6571009496094311,0.13597156811413966,0.7930725177235707,35 +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,0,0.5892716123342648,0.2073055827994538,0.7965771951337185,49 +CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C,,0,0.6306191229844628,0.16419303095441576,0.7948121539388786,66 +CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C,,0,0.4650866519419726,0.3661796211133727,0.8312662730553454,32 +CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C,,0,0.5475613563416402,0.24657837250474707,0.7941397288463873,45 +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C,,0,0.4574216379627626,0.3828620456614131,0.8402836836241757,13 +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C,,0,0.5654667636089751,0.2752773661304743,0.8407441297394493,19 +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C,,0,0.6349317121445868,0.1782953526641346,0.8132270648087214,28 +CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C,,0,0.6439833366847743,0.17064574651152795,0.8146290831963022,34 +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C,,0,0.8642840416706329,0.0,0.8642840416706329,2 +OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,,1,0.41578368237932084,0.4206003044529429,0.8363839868322637,14 +CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,0,0.5892716123342648,0.2073055827994538,0.7965771951337185,49 +O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C,,0,0.4923071951625862,0.3153775888866132,0.8076847840491994,8 +CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C,,0,0.819410054751121,0.0,0.819410054751121,2 +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C,,0,0.6493040447918031,0.23124184879664308,0.8805458935884461,37 +C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C,,1,0.42482210358454287,0.47818554424319915,0.903007647827742,15 +OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C,,0,0.7506363176397666,0.0,0.7506363176397666,3 +CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC,,,,,,0 +CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C,,,,,,0 +C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F,,0,0.4755360865172797,0.23572843329090223,0.7112645198081818,3 +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.37740530827120217,0.5627154676097812,0.9401207758809833,5 +CCOCc1ccn2c1[C@H](OCC)CC2,,,,,,0 +C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C,,1,0.3899734653343919,0.45775033079317207,0.847723796127564,11 +CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3,,0,0.4793457343986109,0.3909275692410397,0.8702733036396507,23 +O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.6239136752376953,0.3052100230670728,0.929123698304768,3 +O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O,,0,0.4511326788441647,0.40535706342887157,0.8564897422730363,17 +CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O,,0,0.4688742861879088,0.377338897926922,0.8462131841148308,7 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2,,0,0.9131789554516732,0.0,0.9131789554516732,2 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2,,1,0.3471128930570473,0.5314431461262835,0.8785560391833308,13 +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,1,0.4121095441989812,0.4958193553958768,0.9079288995948581,11 +O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C,,0,0.42354328802455987,0.41286876075564494,0.8364120487802047,12 +CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C,,1,0.35759679842908537,0.48161169328574127,0.8392084917148267,12 +CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C,,0,0.4574216379627626,0.3828620456614131,0.8402836836241757,13 +OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,,1,0.41578368237932084,0.4206003044529429,0.8363839868322637,14 +CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,,0 +CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,,0 +CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O,,1,0.4030231167851419,0.45325373038841804,0.8562768471735599,13 +CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O,,1,0.37898262907863767,0.47359190021268627,0.8525745292913239,16 +OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.8138598477460964,0.0,0.8138598477460963,4 +CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C,,,,,,0 +CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C,,0,0.765517867251613,0.0,0.765517867251613,8 +OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C,,0,0.8154557962154027,0.0,0.8154557962154027,2 +CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C,,0,0.8773789276159706,0.0,0.8773789276159706,2 +CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C,,0,0.6220927624437823,0.2819803504404769,0.9040731128842592,3 +CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C,,0,0.6335684744962693,0.2637880702181638,0.8973565447144332,3 +CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C,,0,0.719960077143733,0.28003992285461504,0.9999999999983481,3 +CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,,0,0.6938174005642856,0.2852438695286139,0.9790612700928994,3 +CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C,,0,0.719960077143733,0.28003992285461504,0.9999999999983481,3 +CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C,,0,0.9237302774063789,0.0,0.9237302774063789,2 +CC=C(C(=O)OCC1C(O)CN2C1CCC2)C,,0,0.7989084097928231,0.0,0.7989084097928231,3 +CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O,,0,0.8973526643859634,0.0,0.8973526643859633,2 +C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O,,0,0.6761448530960762,0.2796630884574424,0.9558079415535187,3 +CC(=O)OC[C@@H]1CCN2[C@H]1CCC2,,,,,,0 +CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C,,,,,0.7556272529516858,1 +CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C,,0,0.822985046287836,0.0,0.822985046287836,2 +CCCC(=O)OCC1CCN2C1CCC2,,0,0.7209696536737017,0.0,0.7209696536737017,2 +C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C,,,,,0.7550951382013816,1 +C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C,,0,0.47551548018583195,0.23896970307121493,0.7144851832570469,3 +C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C,,0,0.47551548018583195,0.23896970307121493,0.7144851832570469,3 +O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2,,,,,0.7539345371014324,1 +C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C,,,,,0.7550951382013816,1 +C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,0,0.8095071190386683,0.0,0.8095071190386683,3 +CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,0,0.8857859230687803,0.0,0.8857859230687803,2 +CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C,,0,0.8606566007138995,0.0,0.8606566007138995,2 +CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C,,0,0.6465506167088193,0.2063043124592245,0.8528549291680438,4 +C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C,,1,0.34509188186004763,0.4566510031211989,0.8017428849812466,12 +COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O,,,,,0.8097938485284797,1 +CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2,,,,,,0 +C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C,,0,0.7989084097928231,0.0,0.7989084097928231,3 |