Structure,SMILES,Type-code,Charge,tSNE-Dim1,tSNE-Dim2,HOMO_au,LUMO_au,HOMO_eV,LUMO_eV,Chemical-potential_eV,Hardness-FMO_eV,E-index_eV,N-index_eV-1,Relative-nucleophilicity_eV,E-GRI,N-GRI,logkE,logkN,En_au,En-1_au,En+1_au,IP_eV,EA_eV,Hardness-E_eV,Electronegativity_eV,Electrophilicity_eV,Nucleophilicity-E_eV-1
ABEFAP_spec_0_BA_2H,S=C(NC(=O)c1ccc(OC)cc1)Nc1c(OC)cccc1,2,0,-37.97140121,-52.86504745,-0.28199,-0.00422,-7.673342686,-0.114832108,-3.894087397,7.558510578,1.003102165,0.996907428,3.62864019,1.62585277,1.883711365,13.33977888,14.40278861,-1352.761713,-1352.485145,-1352.772499,7.525802475,0.29350216,3.616150158,3.909652318,2.113488182,0.473151451
ABEMIE_spec_0_LB,P(=O)(n1c(nc2ccccc12)N)(N(C)C)N(C)C,6,0,47.8715744,-68.95909882,-0.27339,0.05738,-7.439324646,1.561390132,-2.938967257,9.000714778,0.479824589,2.084094944,3.86265823,1.577732515,1.841621504,13.29165863,14.36069875,-1120.49845,-1120.227708,-1120.444654,7.367268859,-1.463864474,4.415566667,2.951702192,0.986571655,1.013611119
ABIBEU_spec_0_BA_2H,CC(C)(C)NC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)NC1CCCCC1,2,0,54.5218277,87.66215515,-0.29854,0.07886,-8.123691356,2.145891004,-2.988900176,10.26958236,0.434950709,2.299111092,3.17829152,1.875453865,2.134555728,13.58937998,14.65363297,-1400.817765,-1400.527918,-1400.746662,7.887142656,-1.934812174,4.910977415,2.976165241,0.901812286,1.108878217
ABONIQ_spec_0_BB,CC(C)c1c(N=[P@](c2c3oc4ccccc4c3ccc2)(c5ccccc5)C)c(C(C)C)ccc1,4,0,5.365700245,96.40091705,-0.26051,0.00602,-7.088841814,0.163812628,-3.462514593,7.252654442,0.826525474,1.209884064,4.213141062,1.84191455,2.038091434,13.55584066,14.55716868,-1671.981432,-1671.736273,-1671.984724,6.671119613,0.089579929,3.290769842,3.380349771,1.736184103,0.575975784
ABONOW_spec_0_BB,C[P@](c1cccc2c3ccccc3oc12)(c4ccccc4)=Nc5c(C)cc(C)cc5C,4,0,-61.46349716,48.69684219,-0.25469,0.0026,-6.930471466,0.07074964,-3.429860913,7.001221106,0.840135292,1.19028448,4.37151141,1.782312722,2.01145311,13.49623884,14.53053036,-1554.030942,-1553.789033,-1554.03597,6.582682563,0.136818919,3.222931822,3.359750741,1.751188928,0.571040614
ABOQOA_spec_0_LB_E,FC(COC(=O)[C@@H]1CCC(=O)N1)F,8,0,36.29808807,-116.0254745,-0.34339,0.04719,-9.344122646,1.284105966,-4.03000834,10.62822861,0.764048639,1.308817199,1.95786023,1.39853166,1.795075875,13.11245777,14.31415312,-752.38087,-752.027569,-752.330506,9.613814831,-1.37047495,5.49214489,4.121669941,1.546587302,0.646584902
ACAFEQ_spec_0_BA_2H,S=C(NCc1ncccc1)Nc1ccccc1,2,0,-21.61711121,-91.83797455,-0.28513,0.02389,-7.758786482,0.650080346,-3.554353068,8.408866828,0.751196683,1.331209287,3.543196394,1.514283676,2.637632006,13.22820979,15.15670925,-1065.691552,-1065.407165,-1065.669091,7.738568412,-0.611195255,4.174881834,3.563686578,1.520984609,0.657468849
ACAFIU_spec_0_BA_2H,c1(CNC(=S)Nc2c(cccc2)OC)ncccc1,2,0,-24.41804886,-66.32769012,-0.28316,0.02725,-7.705180024,0.74151065,-3.481834687,8.446690674,0.717628552,1.393478559,3.596802852,1.563768028,2.866680908,13.27769414,15.38575815,-1180.225772,-1179.943401,-1180.201002,7.683710229,-0.674026378,4.178868304,3.504841926,1.469765979,0.680380424
ACAFOA_spec_0_BA_2H,c1(ccccn1)CNC(=S)Nc1ccc(cc1)OC,2,0,-28.69680977,-72.79764557,-0.28031,0.02949,-7.627627534,0.802464186,-3.412581674,8.43009172,0.690722834,1.447758712,3.674355342,1.5612888,2.233449041,13.27521491,14.75252629,-1180.224175,-1179.945909,-1180.195586,7.572007432,-0.777946715,4.174977074,3.397030359,1.382021393,0.723577801
ACAFUG_spec_0_BA_2H,c1(CNC(=S)Nc2ccc(cc2)Br)ncccc1,2,0,-20.61453629,-94.34715271,-0.28702,0.01504,-7.810216028,0.409259456,-3.700478286,8.219475484,0.832993515,1.200489538,3.491766848,1.524730849,2.394377209,13.23865696,14.91345445,-3639.307436,-3639.02221,-3639.28291,7.761398776,-0.667386796,4.214392786,3.54700599,1.492652931,0.669948103
ACAPIE_spec_0_BA_2H,N(c1ccc(cc1)C)C(=S)NC(=O)c1ccccc1F,2,0,-52.78741074,-86.27596283,-0.288,-0.02106,-7.8368832,-0.573072084,-4.204977642,7.263811116,1.217118444,0.821612724,3.465099676,1.582161342,3.35590615,13.29608746,15.8749834,-1262.26414,-1261.967073,-1262.290037,8.083608964,0.704693626,3.689457669,4.394151295,2.61672139,0.382157613
ACESOR_spec_0_BA_2H,FC(F)(c1cc(NC(=S)NCCc2ccccc2)ccc1)F,2,0,-24.70755386,-38.28274536,-0.29127,0.01002,-7.925864478,0.272658228,-3.826603125,8.198522706,0.893020121,1.119795598,3.376118398,1.60888991,2.974905286,13.32281602,15.49398253,-1426.074524,-1425.782737,-1426.068912,7.939932772,-0.152710377,4.046321574,3.893611197,1.873332097,0.533808182
ACEVUA_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)c2ccc(OC)cc2)cccc1,2,0,-49.26943207,-89.52422333,-0.29725,-0.00934,-8.08858865,-0.254154476,-4.171371563,7.834434174,1.110503983,0.900492042,3.213394226,1.58930388,2.196127156,13.30323,14.7152044,-1697.837461,-1697.544041,-1697.853255,7.984368988,0.429776852,3.777296068,4.20707292,2.342874669,0.426826075
ACEZIS_spec_0_BA_2H,O=C(c1ccc(cc1)OC)NC(=S)Nc1ccccc1Br,2,0,-49.16603088,-88.61426544,-0.29732,-0.00914,-8.090493448,-0.248712196,-4.169602822,7.841781252,1.108522868,0.902101372,3.211489428,1.589091423,2.268188715,13.30301754,14.78726596,-3811.840845,-3811.547532,-3811.85664,7.981457368,0.429804063,3.775826653,4.205630716,2.342179785,0.426952707
ACIWOZ_spec_0_BA_2H,c1ccc(NC(=S)Nc2ccccc2NC(=S)Nc2ccccc2)cc1,2,0,-56.32219315,-17.39149284,-0.28585,0.01521,-7.77837869,0.413885394,-3.682246648,8.192264084,0.827545367,1.208392965,3.523604186,1.671295445,3.028477791,13.38522156,15.54755504,-1788.419418,-1788.136761,-1788.410247,7.69149269,-0.24955575,3.97052422,3.72096847,1.743548911,0.573542844
ACIZAP_spec_0_BA_2H,N(C(=S)Nc1cc(cc(c1)C)C)c1cc(C)cc(c1)C,2,0,-15.04606533,-20.73817825,-0.28558,0.01805,-7.771031612,0.49116577,-3.639932921,8.262197382,0.80179104,1.247207751,3.530951264,1.635340942,2.027978563,13.34926706,14.54705581,-1167.610335,-1167.330324,-1167.599651,7.619491325,-0.290726597,3.955108961,3.664382364,1.697513045,0.589097093
ACOHAC_spec_1_LB,[n+]1([O-])c(cccc1C)C,6,0,36.66306686,-118.7224655,-0.28871,0.02433,-7.856203294,0.662053362,-3.597074966,8.518256656,0.759483356,1.316684548,3.445779582,1.331920929,2.457212029,13.04584704,14.97628927,-402.106083,-401.817963,-402.062359,7.840148568,-1.189791254,4.514969911,3.325178657,1.224461438,0.81668558
ACXMPR_spec_0_LB_E,C(=O)([C@H]([C@H]1C[C@@H](C(=O)O)NC1=O)N)O,8,0,33.56361008,-108.067543,-0.34209,0.05614,-9.308747826,1.527647996,-3.890549915,10.83639582,0.698404658,1.431834665,1.99323505,1.416382475,1.645527894,13.13030859,14.16460514,-758.515855,-758.1685,-758.45759,9.452015847,-1.585472221,5.518744034,3.933271813,1.40164384,0.713448004
ADEJOJ_spec_1_LB,O=C(C1=NN[C@@](C1)(C(OC)=O)CNc2cc[n+]([O-])cc2)OC,6,0,-11.28436756,-58.55995178,-0.26394,0.00403,-7.182176916,0.109661942,-3.536257487,7.291838858,0.857473489,1.166216813,4.11980596,1.610502832,2.619408388,13.32442895,15.13848563,-1100.123806,-1099.861795,-1100.123275,7.129686125,-0.014449253,3.572067689,3.557618436,1.771613815,0.564457102
ADESEI_spec_1_LA,COc1ccc2c(c([C@@H]3O[C@](O)(C)C[N@+]45[C@@H]3C[C@@H]([C@@H](CC)C5)CC4)ccn2)c1,5,1,43.74202728,85.51270294,-0.3875,-0.09083,-10.5444175,-2.471611462,-6.508014481,8.072806038,2.62326707,0.381204038,0.757565376,1.860038145,1.791743344,13.57396426,14.31082059,-1230.142062,-1229.760255,-1230.239253,10.389503,2.644703177,3.872399911,6.517103089,5.484019425,0.182348005
ADEZEP_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NC(=O)NC(C)(C)C,2,0,33.28735352,-59.91157532,-0.32359,-0.02149,-8.805336926,-0.584772986,-4.695054956,8.22056394,1.340756011,0.745847859,2.49664595,1.620420665,2.426759736,13.33434678,14.94583698,-1218.639296,-1218.31643,-1218.665132,8.785635872,0.70303373,4.041301071,4.744334801,2.784834922,0.359087712
ADIFAV_spec_0_BA_2H,Clc1c(O[C@H](C)C(=O)NC(=S)NC(=O)NC(C)(C)C)ccc(c1)Cl,2,0,24.87115288,-36.08287048,-0.32288,-0.00894,-8.786016832,-0.243269916,-4.514643374,8.542746916,1.192942094,0.838263655,2.515966044,1.683098562,1.737308409,13.39702468,14.25638565,-2291.710763,-2291.390723,-2291.726409,8.708736456,0.425749564,4.141493446,4.56724301,2.518380022,0.397080659
ADIKUT_spec_0_LB_E,[S@](=O)(c1ccc(cc1)C)C[C@@]12[C@]3([C@H]4[C@@H](N1)[C@@H]([C@@H]2CC(=O)C3)OC4=O)C,8,0,23.84858131,35.55726624,-0.32395,0.01843,-8.81513303,0.501506102,-4.156813464,9.316639132,0.927324646,1.078370993,2.486849846,1.69971664,1.770936088,13.41364276,14.29001333,-1490.572073,-1490.252295,-1490.54844,8.701607069,-0.643087016,4.672347043,4.029260027,1.737342733,0.575591667
ADOFEG_spec_1_BA_1H,c1(c(cc(c2ccccc12)c1ccccc1)O)c1c2ccccc2c(cc1O)c1ccccc1,1,0,-56.35187149,80.93185425,-0.26964,0.01078,-7.337281896,0.293338892,-3.521971502,7.630620788,0.812796469,1.230320306,3.96470098,1.76905616,1.880245814,13.48298227,14.39932306,-1383.146702,-1382.887658,-1383.143266,7.048949902,-0.09349837,3.571224136,3.477725766,1.69333764,0.590549679
AFEZES_spec_0_LB_E,O=C(N[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]/31)C3=N\N=P(c4ccccc4)(c5ccccc5)c6ccccc6,8,0,-38.53414917,59.63945007,-0.26872,0.0146,-7.312247408,0.39728644,-3.457480484,7.709533848,0.775284961,1.289848314,3.989735468,1.783378211,2.452835683,13.49730433,14.97191293,-1625.391623,-1625.14146,-1625.385311,6.807285458,-0.171758357,3.489521907,3.317763551,1.577229671,0.634023071
AFICID_spec_0_BA_1H,c1cc2ccccc2c(c2c(C(=O)O)ccc3ccccc23)c1C(=O)O,1,0,-79.23292542,10.80946827,-0.3011,-0.01014,-8.19335254,-0.275923596,-4.234638068,7.917428944,1.132448406,0.883042437,3.108630336,1.641981315,1.735978423,13.35590743,14.25505567,-1147.762952,-1147.466823,-1147.780171,8.058084671,0.468553097,3.794765787,4.263318884,2.394862941,0.41756043
AFIGON_spec_1_LB_C,N12[C]N(N=C1C=CC=C2)C,7,0,43.65424347,-126.9851074,-0.47921,-0.16181,-13.03997499,-4.403076634,-8.721525814,8.63689836,4.403491239,0.227092538,-1.737992118,1.777882996,1.144999362,13.49180911,13.66407661,-435.568763,-435.08596,-435.726664,13.13774555,4.296707271,4.420519141,8.717226413,8.595148432,0.116344704
AFIPIQ_spec_0_BA_2H,NC(=S)NC(=O)NC(=O)c1ccccc1,2,0,22.87260437,-127.6461487,-0.29645,-0.01724,-8.06681953,-0.469124536,-4.267972033,7.597694994,1.198757339,0.834197187,3.235163346,1.459951154,3.222950248,13.17387727,15.74202749,-1061.379245,-1061.074132,-1061.398514,8.302551888,0.524336467,3.889107711,4.413444177,2.504236313,0.399323337
AFOCUU_spec_0_LB,CC(CCCC1(C)C)(C)N1P2OC3=C(C4=C(C=CC=C5)C5=CC=C4O2)C6=C(C=CC=C6)C=C3,6,0,12.55236053,79.91438293,-0.27657,0.00638,-7.525856898,0.173608732,-3.676124083,7.69946563,0.877586116,1.139489313,3.776125978,1.821525986,1.928526192,13.5354521,14.44760344,-1669.830714,-1669.563776,-1669.832408,7.263756693,0.046096112,3.608830291,3.654926402,1.850805653,0.540305244
AFOGAF_spec_0_BA_2H,FC(F)(F)c1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1,2,0,-63.73747635,17.86696243,-0.30324,-0.001,-8.251584936,-0.0272114,-4.139398168,8.224373536,1.041697408,0.959971669,3.05039794,1.700213163,2.580196752,13.41413928,15.099274,-1731.156507,-1730.855779,-1731.165533,8.183229899,0.245610096,3.968809902,4.214419998,2.237614846,0.446904436
AFOKEN_spec_0_BA_2H,S=C(NC(=O)C(c1ccccc1)c1ccccc1)Nc1cc(ccc1)CC,2,0,-55.18913269,21.29681015,-0.29279,0.00164,-7.967225806,0.044626696,-3.961299555,8.011852502,0.979292502,1.021145366,3.33475707,1.724349071,3.215239229,13.43827519,15.73431648,-1472.689692,-1472.390683,-1472.696997,8.136453503,0.198779277,3.968837113,4.16761639,2.188175765,0.45700168
AFOKIS_spec_0_BA_2H,O=C(NCc1ccc(cc1)C(=O)c1ccc(cc1)C)NCc1ccc(cc1)C(=O)c1ccc(C)cc1,2,0,-50.59155655,42.87970352,-0.32469,-0.00616,-8.835269466,-0.167622224,-4.501445845,8.667647242,1.168887827,0.855514085,2.46671341,1.83620788,1.977995096,13.550134,14.49707234,-1533.430274,-1533.111515,-1533.442757,8.673878653,0.339679906,4.167099373,4.506779279,2.437074048,0.410328115
AFOKOY_spec_0_BA_2H,O=C(NCc1cc(cc(c1)C)C(=O)c1ccccc1)NCc1cc(cc(c1)C)C(=O)c1ccccc1,2,0,-16.16551399,88.44363403,-0.31708,-0.01223,-8.628190712,-0.332795422,-4.480493067,8.29539529,1.209997681,0.826447865,2.673792164,1.837694777,1.926243851,13.55162089,14.4453211,-1533.439204,-1533.130728,-1533.460277,8.394063827,0.573425832,3.910318997,4.483744829,2.570630134,0.389009678
AGOKIR_spec_0_BA_2H,N(c1ccc(C)cc1)C(=O)Nc1ncccc1,2,0,-25.62488747,-92.82826996,-0.28224,0.01706,-7.680145536,0.464226484,-3.607959526,8.14437202,0.799163638,1.251308184,3.62183734,1.52101968,1.765121549,13.23494579,14.28419879,-742.755759,-742.47758,-742.740241,7.569640041,-0.422266505,3.995953273,3.573686768,1.598021328,0.625773876
AGOLIS_spec_0_BA_2H,N(C(=O)NCCNC(=O)Nc1cnccc1)c1cnccc1,2,0,-16.40442276,-64.7773056,-0.30608,0.03319,-8.328865312,0.903146366,-3.712859473,9.232011678,0.746604638,1.339396984,2.973117564,1.604253034,1.729491995,13.31817915,14.24856924,-1022.172346,-1021.865281,-1022.136984,8.355668541,-0.962249527,4.658959034,3.696709507,1.466600273,0.681849048
AHCDLA_spec_0_LB_E,C1C[C@]2(C[C@]3(CCCC[C@H]13)C(=O)N2)O,8,0,58.77432251,-27.58414268,-0.3286,0.08473,-8.94166604,2.305621922,-3.318022059,11.24728796,0.48941889,2.043239483,2.360316836,1.5688348,1.831478011,13.28276091,14.35055526,-634.703148,-634.37309,-634.610557,8.981340261,-2.519530737,5.750435499,3.230904762,0.907648263,1.101748377
AHIHEH_spec_0_LB_C,N12c3ccccc3CC[C@H]1[C@@H]1[N@@]([C@@H](CCC1)C)[C]2,7,0,36.27690887,-3.223647594,-0.42212,-0.11814,-11.48647617,-3.214754796,-7.350615482,8.271721372,3.266040134,0.306181173,-0.184493292,2.272347065,1.584593092,13.98627318,14.10367034,-731.700766,-731.28394,-731.827179,11.34241902,3.439874708,3.951272154,7.391146862,6.912843486,0.144658273
AIPPYR_spec_0_LB_E,N1C(=O)/C(=C(/C)\O)/C(=O)[C@H]1C(C)C,8,0,26.44754982,-86.72150421,-0.33169,0.00004,-9.025749266,0.001088456,-4.512330405,9.026837722,1.127810553,0.886673739,2.27623361,1.501970099,1.663853225,13.21589621,14.18293047,-631.296158,-630.964461,-631.298406,9.025939746,0.061171227,4.482384259,4.543555486,2.30278076,0.43425758
AJIQAN_spec_0_BA_2H,S=C(NC(=O)c1c2ccccc2ccc1)Nc1ncc(cc1)C,2,0,-61.509758,-33.58989334,-0.30029,-0.0186,-8.171311306,-0.50613204,-4.338721673,7.665179266,1.227923386,0.814383056,3.13067157,1.632874208,2.991672783,13.34680032,15.51075003,-1332.692406,-1332.390414,-1332.716948,8.217625109,0.667822179,3.774901465,4.442723644,2.614345508,0.382504913
AJIROD_spec_1_BB,c1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)ccccc1Nc5ccccc5N=P(c6ccccc6)(c7ccccc7)c8ccccc8,4,0,26.59926605,130.7861176,-0.21763,0.0089,-5.922016982,0.24218146,-2.839917761,6.164198442,0.654191536,1.528604309,5.379965894,1.973760606,2.287595398,13.68768672,14.80667264,-2699.621776,-2699.420241,-2699.621916,5.484049499,0.003809596,2.740119952,2.743929548,1.37387222,0.727869729
AJONIZ_spec_0_LB_E,O=C([C@@]12NN=C(c3c([N+]([O-])=O)cccc3)[C@@H]1CN[C@@H]2C)OC,8,0,-14.62828827,-40.88431931,-0.29533,-0.0162,-8.036342762,-0.44082468,-4.238583721,7.595518082,1.182644276,0.845562796,3.265640114,1.623695838,1.927329069,13.33762195,14.44640631,-1062.965053,-1062.677046,-1062.981805,7.83707368,0.455845373,3.690614153,4.146459526,2.329304269,0.429312741
AJOROI_spec_0_BB,CC(C)(C)P(C(C)(C)C)(C#N)=Nc1ccccn1,4,0,39.52122879,-7.093929768,-0.278,0.042,-7.5647692,1.1428788,-3.2109452,8.707648,0.592018021,1.68913777,3.737213676,1.623394992,2.007107742,13.33732111,14.52618499,-1052.383927,-1052.113626,-1052.346868,7.355268631,-1.008427273,4.181847952,3.173420679,1.204084764,0.830506315
AJOVIF_spec_1_LB_C,N1([C]N(C(=C1C)C)C(C)(C)C)C(C)(C)C,7,0,43.9749527,3.09004426,-0.45716,-0.08375,-12.43996362,-2.27895475,-7.359459187,10.16100887,2.665170368,0.375210535,-1.137980748,1.992147265,1.573173582,13.70607338,14.09225083,-619.806109,-619.353544,-619.897725,12.31492724,2.492999622,4.910963809,7.403963432,5.581254172,0.179171199
AJOVUR_spec_1_LB_C,[C]1N(C(C)(CC(C)(C)C)C)C(=C(N1C(C)(C)C)C)C,7,0,53.0601387,73.05471039,-0.45283,-0.08154,-12.32213826,-2.218817556,-7.270477909,10.10332071,2.615964125,0.382268239,-1.020155386,2.005405312,1.695601196,13.71933143,14.21467844,-777.070964,-776.62535,-777.162629,12.1257808,2.494332981,4.815723909,7.31005689,5.548172273,0.180239537
AJUJOF_spec_0_BA_2H,N(c1cc(ccc1C)NC(=O)Nc1ccccc1)C(=O)OC,2,0,-39.14302826,-51.50724792,-0.2829,0.04453,-7.69810506,1.211723642,-3.243190709,8.909828702,0.590263086,1.694159813,3.603877816,1.616614734,1.852471994,13.33054085,14.37154924,-1009.969446,-1009.69102,-1009.91413,7.576361256,-1.505225802,4.540793529,3.035567727,1.014654307,0.98555734
AJUKOF_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)OCC,2,0,14.42180824,-115.504303,-0.296,0.01007,-8.0545744,0.274018798,-3.890277801,8.328593198,0.908572493,1.100627641,3.247408476,1.488873404,3.151090525,13.20279952,15.67016777,-1046.514727,-1046.210946,-1046.508956,8.266306303,-0.157036989,4.211671646,4.054634657,1.951726486,0.512366875
AJUVOS_spec_1_LB_C,Brc1ccc(N2[C]SC(=C2C)C)cc1,7,0,2.145949364,-123.0290527,-0.44546,-0.15816,-12.12159024,-4.303755024,-8.212672634,7.81783522,4.313725596,0.231818176,-0.819607368,2.723230096,1.362444764,14.43715621,13.88152201,-3452.742957,-3452.295744,-3452.905646,12.16929183,4.426995455,3.871148187,8.298143642,8.893897181,0.112436649
AKABEU_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6c(P(c7ccccc7)(c8ccccc8)=Nc9c(C)cc(C)cc9C)cccc65)c(C)cc(C)c1,4,0,38.11284637,133.6919708,-0.25132,-0.00338,-6.838769048,-0.091974532,-3.46537179,6.746794516,0.889963494,1.123641595,4.463213828,2.044975256,2.183577766,13.75890137,14.70265501,-2954.207589,-2953.968495,-2954.22432,6.506082472,0.455273933,3.025404269,3.480678202,2.002231714,0.499442693
AKEGIJ_spec_0_LB,c1(ccccc1)[C@@H](CN(P(=O)(N(C)C)N(C)C)C)C(C#N)C#N,6,0,43.94880676,9.934972763,-0.31199,0.03193,-8.489684686,0.868860002,-3.810412342,9.358544688,0.775721156,1.28912302,2.81229819,1.697141474,1.892375448,13.41106759,14.41145269,-1314.577281,-1314.272846,-1314.55009,8.284102559,-0.739905177,4.512003868,3.772098691,1.576763778,0.634210409
AKELIM_spec_0_BA_2H,O=C(NC(=O)NC)[C@@H](C)C1=CCCCC1,2,0,41.15646362,-34.98287201,-0.32156,0.04521,-8.750097784,1.230227394,-3.759935195,9.980325178,0.708249101,1.411932608,2.551885092,1.548547036,1.715807738,13.26247315,14.23488498,-690.054439,-689.734885,-690.012736,8.695511716,-1.134797014,4.915154365,3.780357351,1.45377954,0.687862205
AKENOU_spec_0_BA_2H,C(=O)(Nc1cc(C(F)(F)F)c(cc1)Cl)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC,2,0,-67.42372131,-23.5381546,-0.30666,0.00958,-8.344647924,0.260685212,-4.041981356,8.605333136,0.949272563,1.053438221,2.957334952,1.707782288,1.811201816,13.4217084,14.33027906,-2014.439519,-2014.138149,-2014.432824,8.200699618,-0.182180323,4.191439971,4.009259647,1.917498883,0.52151269
AKEWEV_spec_0_LB_E,N1C(=O)CC[C@H]1C1=C2[C@H](CCCC2)CCC1,8,0,36.36371994,0.410108358,-0.30992,0.06873,-8.433357088,1.870239522,-3.281558783,10.30359661,0.522566462,1.913632185,2.868625788,1.597185098,1.764986407,13.31111121,14.28406365,-676.184488,-675.880668,-676.122768,8.267367548,-1.679487608,4.973427578,3.29393997,1.090801098,0.91675742
AKEWIZ_spec_0_LB_E,N1C(=O)CC[C@@H]1C(=C)/C(=C/C)/C,8,0,15.07043934,-61.72465897,-0.30976,0.02814,-8.429003264,0.765728796,-3.831637234,9.19473206,0.798361703,1.252565092,2.872979612,1.478424376,1.944623237,13.19235049,14.46370048,-520.089392,-519.752586,-520.063488,9.164962788,-0.704884106,4.934923447,4.230039341,1.812918987,0.551596628
AKEWUL_spec_0_LB_E,N1C(=O)CC[C@@H]1[C@@](c1ccccc1)(OC(=O)C)C,8,0,1.38089323,-24.42114067,-0.32897,0.03941,-8.951734258,1.072401274,-3.939666492,10.02413553,0.774180079,1.29168914,2.350248618,1.578474567,1.668431877,13.29240068,14.18750912,-824.240983,-823.913364,-824.205086,8.914971657,-0.976807626,4.945889641,3.969082015,1.592596397,0.627905477
AKIDIJ_spec_0_LB_E,FC(F)([C@]1([C@H](C(=O)c2ccc(cc2)Cl)[C@@H](N[C@@H]1C(=O)OC)c1ccc(cc1)Br)C)F,8,0,-14.72341251,38.90909576,-0.32168,-0.01487,-8.753363152,-0.404633518,-4.578998335,8.348729634,1.255713544,0.79635997,2.548619724,1.723137286,1.763246167,13.4370634,14.28232341,-4425.583692,-4425.267297,-4425.607158,8.609550903,0.638542712,3.985504095,4.624046808,2.682447235,0.372793913
AKIDOP_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1N[C@@H]([C@]([C@@H]1[C@H](O)c1ccc(Cl)cc1)(C(F)(F)F)C)C(=O)OC,8,0,-12.37487507,40.76693726,-0.30786,0.03023,-8.377301604,0.822600622,-3.777350491,9.199902226,0.775463498,1.289551348,2.924681272,1.722202234,1.784689924,13.43612835,14.30376717,-4426.791534,-4426.489176,-4426.762077,8.227584481,-0.80156621,4.514575345,3.713009136,1.526880801,0.654929972
AKUHOF_spec_0_LB_E,O(c1c(OC)cc(cc1)/C=C\1/C(=O)N[C@H]([C@@H]1C(=O)NCc1ccc(Cl)cc1)c1cc(OC)c(OC(C)C)cc1)C(C)C,8,0,14.22068691,103.0262299,-0.2805,-0.00355,-7.6327977,-0.09660047,-3.864699085,7.53619723,0.990944011,1.00913875,3.669185176,1.918226699,2.018971065,13.63215281,14.53804831,-2300.959107,-2300.69011,-2300.975513,7.319784966,0.446430228,3.436677369,3.883107597,2.193764935,0.455837352
ALEKIN_spec_0_BA_2H,n1ccccc1CN(Cc1ccccn1)CCNC(=O)NC(C)(C)C,2,0,40.69618607,35.71917343,-0.31082,0.02168,-8.457847348,0.589943152,-3.933952098,9.0477905,0.85523527,1.169268896,2.844135528,1.740290143,2.264248329,13.45421626,14.78332558,-1089.339411,-1089.039386,-1089.319405,8.164100285,-0.544391268,4.354245777,3.809854508,1.666762985,0.599965327
ALIBAB_spec_0_BA_2H,Clc1ccc(NC(=S)NCc2occc2)cc1,2,0,0.01869642,-128.7546844,-0.29308,0.01568,-7.975117112,0.426674752,-3.77422118,8.401791864,0.847720685,1.179633831,3.326865764,1.500471084,2.448253978,13.2143972,14.96733122,-1507.047142,-1506.75514,-1507.028081,7.945783223,-0.518676495,4.232229859,3.713553364,1.629221361,0.613790135
ALKCAM01_spec_0_LB_E,N1(C(=O)[C@]2([C@H]3N[C@@H](C2)[C@H]2[C@@H](C3)C(=COC2)C(=O)C)c2ccccc12)C,8,0,26.37462616,39.46479797,-0.29057,0.02221,-7.906816498,0.604365194,-3.651225652,8.511181692,0.78317261,1.276857729,3.395166378,1.70037539,1.863834242,13.41430151,14.38291149,-1110.630089,-1110.345133,-1110.611436,7.754051698,-0.507574244,4.130812971,3.623238727,1.589016371,0.629320137
ALOJES_spec_1_BA_2H,S=C(NC1=[N+]([H])C(C)=CC=C1)Nc2ccccc2,2,1,-23.07431221,-89.99604034,-0.4178,-0.14976,-11.36892292,-4.075179264,-7.722051092,7.293743656,4.087754923,0.244633061,-0.066940044,2.036560427,1.488597038,13.75048654,14.00767428,-1066.089287,-1065.675062,-1066.243328,11.27164216,4.191671267,3.539985449,7.731656716,8.443327867,0.118436713
ALOREA_spec_0_BA_2H,N(C1=C(NCCCC)C(=O)C1=O)CCCC,2,0,44.04131317,-24.81506729,-0.27731,0.03978,-7.545993334,1.082469492,-3.231761921,8.628462826,0.605222815,1.652284045,3.755989542,1.575380747,1.836369829,13.28930686,14.35544707,-729.300175,-729.025387,-729.259075,7.477366183,-1.11838854,4.297877362,3.179488822,1.176063009,0.850294578
ALOSAX_spec_1_BA_2H,O=C(Nc1c(NC(=O)Nc2cccc3cc[nH]c23)cccc1)Nc1cccc2c1[nH]cc2,2,0,-64.50614929,-12.37621975,-0.2799,0.02792,-7.61647086,0.759742288,-3.428364286,8.376213148,0.701610708,1.425291815,3.685512016,1.743023002,1.913507073,13.45694912,14.43258432,-1405.654067,-1405.376103,-1405.630792,7.56378959,-0.633345335,4.098567462,3.465222127,1.464873337,0.682652878
ALOSUR_spec_0_BA_2H,S=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccccc1,2,0,-61.99200058,-106.7918472,-0.30169,-0.03195,-8.209407266,-0.86940423,-4.539405748,7.340003036,1.403691827,0.712407083,3.09257561,1.582262869,1.88543119,13.29618898,14.40450844,-1460.793702,-1460.495942,-1460.830544,8.102466464,1.002522399,3.549972033,4.552494431,2.919066032,0.342575327
ALOTAY_spec_0_BA_2H,S=C(NC(=O)CCCCC)Nc1ccccc1,2,0,41.28682327,-43.46492767,-0.29638,0.0016,-8.064914732,0.04353824,-4.010688246,8.108452972,0.991904391,1.008161683,3.237068144,1.59317948,3.124350653,13.30710559,15.6434279,-1089.225976,-1088.922112,-1089.2296,8.26856485,0.098614114,4.084975368,4.183589482,2.142292104,0.466789752
ALOTEC_spec_0_BA_2H,S=C(NC(=O)CCCCC)Nc1ccc(N2CCOCC2)cc1,2,0,12.29124928,14.27366734,-0.26643,0.00702,-7.249933302,0.191024028,-3.529454637,7.44095733,0.837059634,1.194658014,4.052049574,1.710888567,1.940383307,13.42481468,14.45946055,-1375.845762,-1375.586244,-1375.846235,7.061848105,0.012870992,3.524488557,3.537359549,1.775138772,0.563336239
ALOZAE_spec_0_BA_2H,O=C(Nc1c(NC(=O)Nc2ccccc2)cccc1)Nc1ccccc1NC(=O)Nc1ccccc1,2,0,-30.60388947,66.98886871,-0.28948,0.02555,-7.877156072,0.69525127,-3.590952401,8.572407342,0.752118899,1.329577014,3.424826804,1.796792245,1.946451073,13.51071836,14.46552832,-1597.664967,-1597.382426,-1597.644914,7.688336167,-0.545670204,4.117003186,3.571332982,1.548993126,0.645580657
ALUGAR_spec_1_BA_2H,O=C(Nc1c2[nH]ccc2ccc1)Nc1ccccc1NC(=O)Nc1cccc2c1[nH]cc2,2,0,-63.87218857,-11.51567554,-0.26613,0.02815,-7.241769882,0.76600091,-3.237884486,8.007770792,0.654607644,1.527632635,4.060212994,1.735999489,1.990132319,13.4499256,14.50920956,-1405.677095,-1405.415931,-1405.653393,7.10663807,-0.644964603,3.875801336,3.230836733,1.346599721,0.742611174
ALUGOF_spec_0_BA_2H,c1cn(C)c(CNC(=S)Nc2ccccc2)n1,2,0,-22.47711372,-86.96585083,-0.29323,0.02972,-7.979198822,0.808722808,-3.585238007,8.78792163,0.731340817,1.367351551,3.322784054,1.527916734,2.02219931,13.24184285,14.54127656,-1082.940635,-1082.648754,-1082.916605,7.942490644,-0.653889942,4.298190293,3.644300351,1.544943818,0.647272728
ALUMAX_spec_2_BA_2H,O=C(Nc1c(NC(=O)Nc2ccccc2NC(=O)c2cc(N)ccc2)cccc1)c1cc(N)ccc1,2,0,-50.53689194,45.24475098,-0.28538,-0.00186,-7.765589332,-0.050613204,-3.908101268,7.714976128,0.989844639,1.01025955,3.536393544,1.80357939,1.937441586,13.51750551,14.45651883,-1597.664715,-1597.387245,-1597.675922,7.550347158,0.30495816,3.622694499,3.927652659,2.129141087,0.469672962
ALUYAJ_spec_0_LB_E,S=C1[C@]2(C3([C@]4(c5c(ccc(C)c5)N(C4=O)C)N1)CCCCC3)c1ccccc1N(C2=O)C(=O)OC(C)(C)C,8,0,16.88983154,103.9280319,-0.28909,0.0141,-7.866543626,0.38368074,-3.741431443,8.250224366,0.848359306,1.178745836,3.43543925,1.866472322,3.31684811,13.58039844,15.83592536,-2026.593328,-2026.309807,-2026.588921,7.715003339,-0.11992064,3.91746199,3.79754135,1.840645849,0.543287564
AMEBOJ_spec_0_BA_2H,S=C(Nc1c2ccccc2ccc1)NC(=O)c1ccc(Cl)cc1,2,0,-63.90457916,-70.86213684,-0.29457,-0.01956,-8.015662098,-0.532254984,-4.273958541,7.483407114,1.220481616,0.819348679,3.286320778,1.610854645,1.773029189,13.32478076,14.29210643,-1736.939821,-1736.649147,-1736.965681,7.909646484,0.703686804,3.60297984,4.306666644,2.573894166,0.388516363
AMEGIK_spec_0_BA_2H,S=C(Nc1cc([N+]([O-])=O)ccc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-23.48632622,-123.4032211,-0.31926,-0.03855,-8.687511564,-1.04899947,-4.868255517,7.638512094,1.551343474,0.644602576,2.614471312,1.578069515,2.40522448,13.29199563,14.92430173,-1419.367031,-1419.052763,-1419.405261,8.551672255,1.040291822,3.755690217,4.795982038,3.062212588,0.32656126
AMELEL_spec_0_BA_2H,c1ccccc1NC(=O)Nc1nc(C)ccc1,2,0,-25.13772583,-92.67919159,-0.28895,0.01812,-7.86273403,0.493070568,-3.684831731,8.355804598,0.812488177,1.230787141,3.439248846,1.520659903,1.791345194,13.23458602,14.31042244,-742.760605,-742.474754,-742.745665,7.778405901,-0.406538316,4.092472109,3.685933793,1.659890106,0.602449521
AMEPAL_spec_0_BA_2H,O=C(OCc1ccccc1)NC(=S)NCCC(=O)NCc1ccccc1,2,0,-17.95438004,-13.79556561,-0.31323,0.02026,-8.523426822,0.551302964,-3.986061929,9.074729786,0.875435968,1.142287999,2.778556054,1.704539844,1.837913833,13.41846596,14.35699108,-1524.914831,-1524.602359,-1524.860719,8.502800581,-1.472463277,4.987631929,3.515168652,1.238705144,0.807294621
AMEPIT_spec_0_BA_2H,O(C(=O)N1CCC[C@H]1CNC(=S)Nc1ccccc1)C(C)(C)C,2,0,36.39137268,27.8294487,-0.27894,0.03876,-7.590347916,1.054713864,-3.267817026,8.64506178,0.617614332,1.619133411,3.71163496,1.702675926,2.676080582,13.41660204,15.19515783,-1375.888252,-1375.61085,-1375.846317,7.548496783,-1.141110059,4.344803421,3.203693362,1.181141028,0.84663895
AMEVOF_spec_0_BA_2H,CCCCCCNC(Nc1ccc([N+]([O-])=O)cc1)=O,2,0,44.23459625,-43.53707123,-0.3162,-0.02125,-8.60424468,-0.57824225,-4.591243465,8.02600243,1.313201481,0.761497771,2.697738196,1.635351737,1.778669451,13.34927785,14.2977467,-896.753758,-896.440921,-896.772231,8.512732742,0.502676192,4.005028275,4.507704467,2.536736094,0.394207345
AMILOZ_spec_0_BA_2H,C(=S)(Nc1ccccc1)N[C@H](C)c1nc2c(s1)cc(cc2)F,2,0,-48.70783234,-78.70002747,-0.29416,0.01261,-8.004505424,0.343135754,-3.830684835,8.347641178,0.87893969,1.13773449,3.297477452,1.590912137,2.663031955,13.30483825,15.1821092,-1678.691254,-1678.400783,-1678.683279,7.904122569,-0.217010915,4.060566742,3.843555827,1.819071368,0.549731043
AMIRIA_spec_1_LB_E,C1(=O)N(c2c([C@]31N[C@H]([C@H]([C@@H]3c1ccc(OC)cc1)C(=O)C(=O)OCC)c1ccccc1)cccc2)Cc1ccccc1,8,0,12.89806175,118.87043,-0.29407,-0.00675,-8.002056398,-0.18367695,-4.092866674,7.818379448,1.071293464,0.933451041,3.299926478,1.88944368,1.990234073,13.6033698,14.50931132,-1838.719859,-1838.437218,-1838.73443,7.691057307,0.396497309,3.647279999,4.043777308,2.241689002,0.44609221
AMISAT_spec_0_LB_E,O=C(N(C)C)C(=O)[C@@H]1[C@@H](N[C@]2(c3ccccc3N(C2=O)Cc2ccccc2)[C@H]1c1ccc(OC)cc1)c1ccccc1,8,0,15.24610233,119.4681396,-0.29151,0.01816,-7.932395214,0.494159024,-3.719118095,8.426554238,0.820729269,1.218428582,3.369587662,1.890254967,1.994864533,13.60418108,14.51394178,-1818.851497,-1818.569581,-1818.842979,7.671329042,-0.231786705,3.951557874,3.719771169,1.750790193,0.571170666
AMODOY_spec_1_BA_2H,Fc1cc(Oc2ccnc(c2)C(=O)NC)ccc1NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl,2,0,-68.03450012,-24.21951485,-0.30568,0.00672,-8.317980752,0.182860608,-4.067560072,8.50084136,0.973141613,1.02759967,2.984002124,1.709801529,1.810487066,13.42372764,14.32956431,-2113.694524,-2113.393711,-2113.692242,8.185542868,-0.062096415,4.123819641,4.061723227,2.000280929,0.499929778
ANILOB_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC(=O)Nc1ccc(OC)cc1)c1ccc(cc1)C,2,0,-40.89230347,-50.72461319,-0.29316,0.01928,-7.977294024,0.524635792,-3.726329116,8.501929816,0.816610404,1.224574161,3.324688852,1.652039771,1.767303544,13.36596589,14.28638079,-1558.612719,-1558.321958,-1558.597754,7.912013875,-0.407218601,4.159616238,3.752397637,1.692522485,0.5908341
ANILUH_spec_0_BA_2H,N(C(=O)NC(=O)NC(=O)NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC,2,0,-41.82064056,-49.51317215,-0.27859,0.00263,-7.580823926,0.071565982,-3.754628972,7.652389908,0.921100394,1.085657988,3.72115895,1.693979283,1.820749531,13.4079054,14.33982678,-1727.342306,-1727.066061,-1727.34408,7.517013193,0.048273024,3.734370084,3.782643108,1.915770071,0.521983308
ANIPAR_spec_0_BA_2H,S(=O)(=O)(NC(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1,2,0,-37.01717758,-56.02259445,-0.28529,0.01778,-7.763140306,0.483818692,-3.639660807,8.246958998,0.803152459,1.245093617,3.53884257,1.611151518,1.751786865,13.32507763,14.27086411,-1389.881564,-1389.598756,-1389.86845,7.695601611,-0.3568503,4.026225955,3.669375656,1.67207676,0.598058668
ANITIC_spec_0_LB_E,O1[C@H]2[C@H]3[C@H](c4c[nH]c5ccccc45)NC[C@H]3[C@@H]1CC2,8,0,-12.14411545,2.403664827,-0.27314,0.04666,-7.432521796,1.269683924,-3.081418936,8.70220572,0.545559538,1.832980511,3.86946108,1.591954723,1.832091668,13.30588084,14.35116891,-805.295378,-805.025165,-805.251147,7.352874028,-1.203587433,4.278230731,3.074643297,1.104829543,0.905116999
ANOKAR_spec_0_BA_2H,O=C(N[C@H]1CCCc2ccccc12)N[C@H]1CCCc2ccccc12,2,0,5.490515232,22.70532608,-0.31152,0.05288,-8.476895328,1.438938832,-3.518978248,9.91583416,0.624415844,1.601496839,2.825087548,1.703873387,1.805125425,13.4177995,14.32420267,-999.512733,-999.204958,-999.463211,8.374988635,-1.347562951,4.861275793,3.513712842,1.269849569,0.787494854
ANUQUW_spec_0_BA_1H,Oc1c(n2cncc2)cc2ccccc2c1c1c(O)c(n2cncc2)cc2c1cccc2,1,0,-67.8536911,26.07680702,-0.30335,-0.01579,-8.25457819,-0.429668006,-4.342123098,7.824910184,1.204744371,0.830051606,3.047404686,1.738021069,1.812323286,13.45194718,14.33140053,-1371.097091,-1370.801629,-1371.119525,8.039934667,0.610460548,3.71473706,4.325197607,2.517989031,0.397142318
ANURAD_spec_2_BA_1H,Oc1ccc2c(n3cncc3)cccc2c1c1c2c(ccc1O)c(n1ccnc1)ccc2,1,0,-67.84533691,26.13692284,-0.29078,-0.01331,-7.912530892,-0.362183734,-4.137357313,7.550347158,1.133572085,0.882167101,3.389451984,1.734330952,1.870601852,13.44825707,14.3896791,-1371.097225,-1370.815127,-1371.119567,7.676281517,0.607957099,3.534162209,4.142119308,2.427329498,0.411975383
ANUREH_spec_0_BA_1H,Oc1ccc2c(ccc(c2)n2ccnc2)c1c1c(O)ccc2c1ccc(n1cncc1)c2,1,0,-67.59977722,25.75652122,-0.28614,-0.01216,-7.786269996,-0.330890624,-4.05858031,7.455379372,1.10471066,0.905214403,3.51571288,1.734800688,1.848885266,13.4487268,14.36796251,-1371.099232,-1370.82144,-1371.120426,7.559109229,0.576718412,3.491195409,4.06791382,2.369950821,0.421949684
ANUXEN_spec_0_LB_E,Cc1cccc(C)c1N/C(C)=C2C([C@@H](NC/2=O)[C@@H](C)CC)=O,8,0,31.56362534,27.6437664,-0.29739,0.01024,-8.092398246,0.278644736,-3.906876755,8.371042982,0.911695592,1.096857338,3.20958463,1.698588315,1.99334162,13.41251443,14.51241887,-960.425383,-960.137638,-960.425414,7.829944293,0.000843553,3.91455037,3.915393923,1.958118829,0.510694236
APAJEH_spec_0_BA_2H,S=C(Nc1c(N)cccc1)NC,2,0,25.46819496,-123.0506058,-0.28431,0.03373,-7.736473134,0.917840522,-3.409316306,8.654313656,0.671540121,1.489114305,3.565509742,1.410031294,2.090256827,13.12395741,14.60933407,-873.966528,-873.680486,-873.935179,7.783603279,-0.853050179,4.318326729,3.46527655,1.390369734,0.719233148
APAJIL_spec_0_BA_2H,N(c1ccccc1N)C(=S)NC(C)(C)C,2,0,34.94079971,-40.82662201,-0.28528,0.03974,-7.762868192,1.081381036,-3.340743578,8.844249228,0.63095054,1.584910285,3.539114684,1.538829894,3.234470304,13.25275601,15.75354755,-991.921058,-991.634182,-991.884796,7.806297586,-0.986739787,4.396518687,3.4097789,1.322249827,0.756286732
APAJOR_spec_0_BA_2H,S=C(NCCNC(=S)NC)NC,2,0,38.20536423,-91.64685059,-0.29078,0.0572,-7.912530892,1.55649208,-3.178019406,9.469022972,0.533307786,1.875089821,3.389451984,1.441288632,2.008646702,13.15521475,14.52772395,-1252.542462,-1252.248588,-1252.485523,7.996722964,-1.549389905,4.773056434,3.22366653,1.088613348,0.918599796
APAJUX_spec_0_BA_2H,S=C(Nc1c(NC(=S)NC)cccc1)NC,2,0,36.0691452,-89.4861908,-0.29377,0.02244,-7.993892978,0.610623816,-3.691634581,8.604516794,0.791919303,1.262754925,3.308089898,1.518185857,2.742821603,13.23211197,15.26189885,-1404.956374,-1404.651479,-1404.939115,8.296619803,-0.469641553,4.383130678,3.913489125,1.747084249,0.572382242
APAKAE_spec_0_BA_2H,S=C(Nc1ccccc1NC(=S)NC(C)C)NC(C)C,2,0,42.05101395,-15.17708588,-0.27188,0.03076,-7.398235432,0.837022664,-3.280606384,8.235258096,0.653432966,1.530378864,3.903747444,1.646656304,3.412433662,13.36058242,15.93151091,-1562.228083,-1561.956836,-1562.205265,7.381010616,-0.620909725,4.000960171,3.380050445,1.427749906,0.700402778
APAKEI_spec_0_BA_2H,S=C(Nc1cccc(n1)NC(=S)NC)NC,2,0,35.62350082,-90.98738098,-0.29577,0.00165,-8.048315778,0.04489881,-4.001708484,8.093214588,0.989326961,1.010788181,3.253667098,1.521532855,2.047464232,13.23545897,14.56654148,-1421.016247,-1420.70986,-1421.021025,8.337219212,0.130016069,4.103601571,4.233617641,2.183876531,0.457901345
APALEK_spec_0_BA_2H,N(C(=O)c1ccc(Cl)cc1)C(=S)NCCNC(=S)NC(=O)c1ccc(Cl)cc1,2,0,-57.08090591,-36.01041412,-0.30637,-0.01951,-8.336756618,-0.530894414,-4.433825516,7.805862204,1.25923365,0.794133797,2.965226258,1.689853501,2.019454792,13.40377962,14.53853204,-2781.947545,-2781.639248,-2781.928491,8.389192986,-0.518486016,4.453839501,3.935353485,1.738613061,0.575171108
APAROZ_spec_0_LB_E,c1c(cccc1[C@@H]1CCC(=O)N1)[C@@H]1CCC(=O)N1,8,0,-13.04757023,-36.86268234,-0.32773,0.02882,-8.917992122,0.784232548,-4.066879787,9.70222467,0.852356638,1.173217824,2.383990754,1.575194076,1.671791169,13.28912019,14.19086841,-803.168496,-802.84214,-803.145144,8.880603658,-0.635440613,4.758022136,4.122581523,1.786002453,0.559909645
AQAVIY_spec_0_BA_2H,O(C)c1cc(ccc1)NC(=O)Nc1cc(OC)ccc1,2,0,-37.44939423,-54.322052,-0.28231,0.04144,-7.682050334,1.127640416,-3.277204959,8.80969075,0.609560122,1.640527264,3.619932542,1.582466042,1.806393273,13.29639216,14.32547052,-916.447885,-916.167455,-916.409494,7.630892902,-1.044672857,4.33778288,3.293110022,1.250013419,0.799991412
AQAWUL_spec_0_BA_2H,c1(ccc(cc1)OC)NC(=O)Nc1ccc(cc1)OC,2,0,-37.35058212,-54.81253815,-0.26812,0.05222,-7.295920568,1.420979308,-2.93747063,8.716899876,0.494942802,2.020435484,4.006062308,1.576760678,1.758878107,13.29068679,14.27795535,-916.445721,-916.179237,-916.392842,7.251402718,-1.438911621,4.345157169,2.906245549,0.971916879,1.028894571
AQINUL_spec_0_BA_2H,s1c(C(=O)NC(=S)NCc2ccccc2)ccc1,2,0,-34.29507446,-113.5320282,-0.30123,-0.01906,-8.196890022,-0.518649284,-4.357769653,7.678240738,1.236621578,0.808654821,3.105092854,1.54488087,2.967735085,13.25880698,15.48681233,-1483.783406,-1483.482046,-1483.805851,8.200427504,0.610759873,3.794833815,4.405593688,2.557326182,0.391033419
AQIPUN_spec_0_BA_2H,s1c(C(=O)NC(=S)Nc2ccccc2)ccc1,2,0,13.67398167,-139.7890167,-0.29618,-0.0248,-8.059472452,-0.67484272,-4.367157586,7.384629732,1.291335251,0.774392242,3.242510424,1.512377061,3.140931628,13.22630318,15.66000887,-1444.464746,-1444.161772,-1444.493554,8.244346704,0.783906011,3.730220346,4.514126357,2.73138513,0.366114609
AQIYAD_spec_1_BA_2H,n12c(nc3ccccc3c2nc2c1cccc2)c1c(NC(=S)NC(=O)CCC)cccc1,2,0,-51.57121658,34.70376587,-0.28686,-0.0069,-7.805862204,-0.18775866,-3.996810432,7.618103544,1.048456058,0.953783415,3.496120672,1.757140479,1.903159217,13.47106659,14.42223646,-1712.592925,-1712.314036,-1712.610602,7.588960135,0.481015918,3.553972108,4.034988026,2.290553763,0.436575651
AQOPAZ_spec_1_LB,[O-][n+]1cc2c(cc1C)cccc2,6,0,23.52742577,-141.3626709,-0.28353,-0.00546,-7.715248242,-0.148574244,-3.931911243,7.566673998,1.021580025,0.978875835,3.586734634,1.401735417,2.386718086,13.11566153,14.90579533,-516.4194,-516.13882,-516.424928,7.634974612,0.150424619,3.742274996,3.892699616,2.024585354,0.493928299
AQOZUD_spec_0_LB,[O-][n+]1c(c2ccccc2)cccc1,6,0,22.31596184,-142.1071167,-0.28977,0.00429,-7.885047378,0.116736906,-3.884155236,8.001784284,0.942706112,1.060775981,3.416935498,1.413565789,2.300874194,13.1274919,14.81995144,-554.507806,-554.222764,-554.505601,7.756391879,-0.060001137,3.908196508,3.848195371,1.894557705,0.527827681
ARENES_spec_0_BA_1H,c1c2ccccc2c(c2c3c(cc([Si](CC)(CC)C=C)c2O)cccc3)c(c1[Si](CC)(CC)C=C)O,1,0,7.915857792,88.78016663,-0.28102,0.0031,-7.646947628,0.08435534,-3.781296144,7.731302968,0.924695397,1.081437199,3.655035248,1.889418598,1.966392849,13.60334471,14.4854701,-1971.851624,-1971.581351,-1971.856481,7.354506712,0.13216577,3.611170471,3.743336241,1.940169583,0.515418863
ARERAT_spec_0_BA_2H,Fc1cc(NC(=S)NCCc2ccccc2)ccc1N1CCOCC1,2,0,-10.67097473,-7.570516586,-0.28298,0.02445,-7.700281972,0.66531873,-3.517481621,8.365600702,0.739497222,1.352270124,3.601700904,1.696767322,1.878278921,13.41069344,14.39735617,-1474.840508,-1474.561826,-1474.823844,7.583327375,-0.45345077,4.018389072,3.564938303,1.581328347,0.632379734
ARESEV_spec_2_BA_1H,OC(=O)c1c(O)c(c2ccccc2c1)c1c(O)c(cc2ccccc12)C(=O)O,1,0,-77.60222626,11.64511871,-0.281,-0.01598,-7.6464034,-0.434838172,-4.040620786,7.211565228,1.131974531,0.883412102,3.655579476,1.67018825,1.780429582,13.38411436,14.29950683,-1298.25479,-1297.982513,-1298.273553,7.409038358,0.510567498,3.44923543,3.959802928,2.272973177,0.439952398
ARESIA_spec_1_LB_E,F[C@@H](c1ccccc1)[C@H]2[NH2+]C(C)(C)N(C)C2=O,8,1,30.53714371,-30.69332123,-0.43797,-0.08423,-11.91777686,-2.292016222,-7.10489654,9.625760636,2.62210732,0.381372643,-0.615793982,1.830737944,1.528825136,13.54466406,14.04790238,-790.627829,-790.189339,-790.717098,11.93192679,2.429134467,4.75139616,7.180530626,5.425775745,0.184305443
ARIWEF_spec_0_BA_2H,O=C(N[C@@H]1[C@@H]([C@@H]2C=C[C@H]1C2)C(=O)OCC)N[C@@H](C)c1ccccc1,2,0,13.02897644,24.2800293,-0.31617,0.05156,-8.603428338,1.403019784,-3.600204277,10.00644812,0.647655925,1.544029724,2.698554538,1.700303788,1.802753047,13.4142299,14.32183029,-1073.729016,-1073.416889,-1073.679952,8.493412648,-1.33510013,4.914256389,3.579156259,1.303387381,0.767231611
ASAFUX_spec_1_BA_2H,C(=S)(Nc1c(cc(cc1C)C)C)NC(=O)c1cc(ccc1)Cl,2,0,-22.02236176,-26.92020607,-0.29794,-0.0178,-8.107364516,-0.48436292,-4.295863718,7.623001596,1.210444787,0.826142597,3.19461836,1.640656824,2.340055065,13.35458294,14.85913231,-1701.263096,-1700.968144,-1701.287163,8.026056853,0.654896764,3.685580044,4.340476808,2.555871626,0.391255957
ASAGAE_spec_0_BA_2H,N(C(=S)NC(=O)c1cccc(c1)Cl)c1c(C(F)(F)F)cccc1,2,0,-62.24554825,-109.0129089,-0.30677,-0.02349,-8.347641178,-0.639195786,-4.493418482,7.708445392,1.309655101,0.76355981,2.954341698,1.583931921,2.426704885,13.29785804,14.94578213,-1920.402619,-1920.098237,-1920.431881,8.282660355,0.796259987,3.743200184,4.539460171,2.752550976,0.363299357
ASAGEI_spec_0_BA_2H,C(=S)(Nc1c(CC)cccc1CC)NC(=O)c1cc(ccc1)Cl,2,0,-13.69005871,-16.58776283,-0.30149,-0.01864,-8.203964986,-0.507220496,-4.355592741,7.69674449,1.23241639,0.811414071,3.09801789,1.670562003,2.760810822,13.38448812,15.27988807,-1740.574462,-1740.276565,-1740.599666,8.106194426,0.685836126,3.71017915,4.396015276,2.604314984,0.383978131
ASAGIM_spec_0_BA_2H,C(=S)(Nc1cc(ccc1)F)NC(=O)c1cc(ccc1)Cl,2,0,-52.06441498,-122.7258301,-0.30455,-0.02706,-8.28723187,-0.736340484,-4.511786177,7.550891386,1.347934533,0.741875793,3.014751006,1.551712522,2.928412064,13.26563864,15.44748931,-1682.556888,-1682.246341,-1682.589532,8.450418636,0.888288942,3.781064847,4.669353789,2.883164623,0.346841104
ASIJET_spec_0_BA_2H,FC(F)(c1cc(NC(=S)N[C@@H]2CCc3c2cccc3)cc(C(F)(F)F)c1)F,2,0,-65.46031952,-47.45807266,-0.3044,0.00533,-8.28315016,0.145036762,-4.069056699,8.428186922,0.982252919,1.01806773,3.018832716,1.652459078,2.783717929,13.36638519,15.30279517,-1801.280001,-1800.978799,-1801.280652,8.196128103,0.017714621,4.089206741,4.106921362,2.062356362,0.484882253
ASIJIX_spec_0_BA_2H,N(c1ccccc1)C(=S)N[C@@H]1c2ccccc2C[C@@H]1O,2,0,-21.18141556,-38.41253662,-0.29337,0.0229,-7.983008418,0.62314106,-3.679933679,8.606149478,0.786757883,1.271039061,3.318974458,1.59075056,2.660385798,13.30467668,15.17946304,-1202.310768,-1202.018428,-1202.293281,7.954980676,-0.475845752,4.215413214,3.739567462,1.658718149,0.602875179
ASIJOD_spec_0_BA_2H,S=C(N[C@@H]1c2c(C[C@H]1O)cccc2)Nc1cc(C(F)(F)F)cc(c1)C(F)(F)F,2,0,-65.86165619,-46.89295197,-0.30315,0.00704,-8.24913591,0.191568256,-4.028783827,8.440704166,0.961477787,1.04006563,3.052846966,1.6568097,2.861392056,13.37073581,15.3804693,-1876.505724,-1876.205902,-1876.502703,8.158576371,-0.082205639,4.120391005,4.038185366,1.978809903,0.505354253
ASIMEW_spec_1_BA_2H,S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@@H]1[C@@H](Cc2c1cccc2)O,2,0,-66.13330078,-46.90743256,-0.30226,0.00791,-8.224917764,0.215242174,-4.004837795,8.440159938,0.950143474,1.052472629,3.077065112,1.65794749,2.863007758,13.3718736,15.382085,-1876.509376,-1876.21033,-1876.506648,8.137460324,-0.074232699,4.105846512,4.031613813,1.979361611,0.505213395
ASITEC_spec_0_BA_2H,C1(=O)CC(C(=O)N1c1c(cccc1C)NC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1,2,0,-17.81350899,90.18635559,-0.3001,0.02071,-8.16614114,0.563548094,-3.801296523,8.729689234,0.827627128,1.208273589,3.135841736,1.826576522,1.951539794,13.54050264,14.47061704,-1587.618007,-1587.327139,-1587.607539,7.914925495,-0.284848935,4.099887215,3.81503828,1.774989934,0.563383477
ASONUS_spec_0_LB_E,O1[C@H]2[C@]3(OC(O[C@H]3[C@@H]1COC)(C)C)C(=O)N[C@@]2(c1c2ccccc2[nH]c1)C(=O)c1c(cccc1)Br,8,0,-9.785648346,73.78862,-0.29353,-0.01142,-7.987362242,-0.310754188,-4.149058215,7.676608054,1.121242869,0.891867434,3.314620634,1.808730392,1.918902223,13.52265651,14.43797947,-4140.958259,-4140.671843,-4140.980593,7.793780342,0.607739408,3.593020467,4.200759875,2.45564751,0.407224569
ASOPAA_spec_0_LB_E,O1c2nc(Cl)ccc2[C@H]2[C@@]31[C@@H](NC2=O)CC3,8,0,3.890868664,-101.7300491,-0.31172,0.01993,-8.482337608,0.542323202,-3.970007203,9.02466081,0.873216042,1.14519197,2.819645268,1.460751155,1.635906361,13.17467727,14.15498361,-1144.782994,-1144.472997,-1144.766505,8.435452366,-0.448688775,4.44207057,3.993381796,1.795007296,0.5571008
ATAJIP_spec_0_LB_E,c12ccccc1[C@@H]1[C@H](N2C(=O)OCC)N[C@@H](C1)C(=O)Oc1cccc2c1cccc2,8,0,-28.26250267,40.670784,-0.28893,0.01435,-7.862189802,0.39048359,-3.735853106,8.252673392,0.845580442,1.182619595,3.439793074,1.741838067,1.909133985,13.45576418,14.42821123,-1338.314472,-1338.033645,-1338.304203,7.641695828,-0.279433867,3.960564847,3.681130981,1.710706152,0.584553928
ATATIZ_spec_0_LB,C1(C=CC=C2)=C2C(C3=C(C=CC=C4)C4=CC=C3OP(N(CC5=CC=CC=C5)CC6=CC=CC=C6)O7)=C7C=C1,6,0,-20.04389381,98.2104187,-0.27915,0.00436,-7.59606231,0.118641704,-3.738710303,7.714704014,0.905929424,1.103838747,3.705920566,1.828610603,1.925662397,13.54253672,14.44473964,-1857.937898,-1857.668412,-1857.942137,7.33309134,0.115349125,3.608871108,3.724220233,1.921628111,0.520392054
ATUSIT_spec_0_LB_E,c1(ccc(Br)cc1)[C@@H]1[C@@H](C2([C@@]3(N1)C(=O)OCC3)CC2)C(=O)OC,8,0,0.666498184,-6.132225513,-0.32131,0.03345,-8.743294934,0.91022133,-3.916536802,9.653516264,0.794490842,1.25866775,2.558687942,1.643333536,1.71234512,13.35725965,14.23142237,-3588.556596,-3588.238335,-3588.529783,8.660327375,-0.729619268,4.694973322,3.965354054,1.674560396,0.597171653
ATUTAM_spec_0_BB,P(=O)(O[C@@H]([C@H]1[N@@]2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2c1cc(OC)cc2)(Oc1ccccc1)Oc1ccccc1,4,0,16.37817955,106.341301,-0.28898,0.0027,-7.863550372,0.07347078,-3.895039796,7.937021152,0.955732303,1.046318092,3.438432504,1.88191224,1.989409465,13.59583835,14.50848671,-2066.428,-2066.147741,-2066.434495,7.626239753,0.176738043,3.724750855,3.901488898,2.043306548,0.489402827
ATUYOF_spec_0_BA_2H,N(C(=S)Nc1ccccc1)c1c(cccc1)I,2,0,-37.86550903,-134.0724792,-0.28963,0.0153,-7.881237782,0.41633442,-3.732451681,8.297572202,0.839474199,1.19122184,3.420745094,1.496969865,2.925399355,13.21089598,15.4444766,-1307.512607,-1307.225909,-1307.500495,7.801453957,-0.329584477,4.065519217,3.73593474,1.716534548,0.582569108
ATUYUL_spec_0_BA_2H,Ic1cccc(NC(Nc2ccc([N+]([O-])=O)cc2)=S)c1,2,0,-21.14166069,-134.8242645,-0.31211,-0.03417,-8.492950054,-0.929813538,-4.711381796,7.563136516,1.467454566,0.681452103,2.809032822,1.55061284,2.482534967,13.26453895,15.00161221,-1512.028367,-1511.721649,-1512.062873,8.346226185,0.938956568,3.703634808,4.642591377,2.909797511,0.343666525
ATUZAS_spec_0_BA_2H,O=C(Nc1ccccc1)Nc1ccc(I)cc1,2,0,-41.55841446,-133.7844086,-0.29078,0.0313,-7.912530892,0.85171682,-3.530407036,8.764247712,0.711057825,1.406355382,3.389451984,1.489956449,1.688677115,13.20388256,14.20775436,-984.563392,-984.274841,-984.534829,7.851876681,-0.777239218,4.31455795,3.537318732,1.450047022,0.689632809
AVACEH_spec_0_BA_2H,N(c1cc(ccc1)OC)C(=S)Nc1cccc(I)c1,2,0,-44.97186661,-94.25696564,-0.29555,0.0082,-8.04232927,0.22313348,-3.909597895,8.26546275,0.924627947,1.081516088,3.259653606,1.553101129,2.342574352,13.26702724,14.8616516,-1422.047213,-1421.755278,-1422.046097,7.943960059,-0.030367922,3.987163991,3.956796068,1.96332972,0.509338798
AVACIL_spec_0_BA_2H,Ic1ccc(NC(=S)Nc2ccccc2)cc1,2,0,-37.67292023,-133.6178284,-0.2942,0.0054,-8.00559388,0.14694156,-3.92932616,8.15253544,0.94692039,1.056054987,3.296388996,1.503850815,1.794682753,13.21777693,14.31376,-1307.512593,-1307.222793,-1307.513833,7.88586372,0.033742136,3.926060792,3.959802928,1.996917529,0.500771807
AVACOR_spec_0_BA_2H,Ic1cc(NC(=S)Nc2ccccc2)ccc1,2,0,-37.66834259,-133.6755676,-0.29645,0.00642,-8.06681953,0.174697188,-3.946061171,8.241516718,0.944692543,1.058545458,3.235163346,1.50425368,2.649124197,13.2181798,15.16820144,-1307.512227,-1307.218675,-1307.512145,7.987960893,-0.002231335,3.995096114,3.992864779,1.995317345,0.501173411
AVACUX_spec_0_BA_2H,Ic1cc(NC(=O)Nc2ccc(F)cc2)ccc1,2,0,-42.98578644,-135.8674164,-0.29746,0.02705,-8.094303044,0.73606837,-3.679117337,8.830371414,0.766440263,1.304733126,3.207679832,1.489312713,1.691045397,13.20323883,14.21012264,-1083.817709,-1083.522663,-1083.791413,8.028614724,-0.715550974,4.372082849,3.656531875,1.529045287,0.654002866
AVADAE_spec_0_BA_2H,Ic1cc(NC(=S)Nc2ccc(OC)cc2)ccc1,2,0,-44.92829514,-94.30741882,-0.28985,0.01454,-7.88722429,0.395653756,-3.745785267,8.282878046,0.846982606,1.18066179,3.414758586,1.549253808,2.114590551,13.26317992,14.6336678,-1422.046091,-1421.760285,-1422.038732,7.777181388,-0.200248693,3.98871504,3.788466348,1.799135451,0.55582252
AVADEI_spec_0_BA_2H,Ic1cc(NC(=O)Nc2ccccc2)ccc1,2,0,-41.73659134,-133.8105469,-0.29604,0.02856,-8.055662856,0.777157584,-3.639252636,8.83282044,0.749712951,1.333843839,3.24632002,1.482288911,1.712798958,13.19621503,14.2318762,-984.563482,-984.270484,-984.534789,7.972885777,-0.7807767,4.376831239,3.596054539,1.477279742,0.676919863
AVANUI_spec_0_BA_2H,S=C(NC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1,2,0,2.856032372,19.30402756,-0.2975,-0.00782,-8.0953915,-0.212793148,-4.154092324,7.882598352,1.094593576,0.913581097,3.206591376,1.718510357,3.008953175,13.43243647,15.52803042,-1413.736744,-1413.439407,-1413.749028,8.090956042,0.334264838,3.878345602,4.21261044,2.287842361,0.437093052
AVAPAQ_spec_0_BA_2H,S=C(NC(=O)/C=C/c1ccccc1)NC1CCN(CC1)Cc1ccccc1,2,0,3.32610631,20.79131889,-0.29456,-0.02871,-8.015389984,-0.781239294,-4.398314639,7.23415069,1.33707276,0.747902455,3.286592892,1.760634426,3.103815817,13.47456054,15.62289306,-1491.139656,-1490.846451,-1491.174522,7.978518537,0.948752672,3.514882932,4.463635605,2.834239887,0.352828285
AVAPEU_spec_0_BA_2H,O1CCN(CC1)CCNC(=S)NC(=O)c1ccccc1,2,0,26.8218174,-35.68731689,-0.2965,-0.00596,-8.0681801,-0.162179944,-4.115180022,7.906000156,1.071003433,0.933703823,3.233802776,1.635105515,3.100250625,13.34903163,15.61932787,-1257.896663,-1257.598027,-1257.906632,8.12630365,0.271270447,3.927516602,4.198787048,2.244396964,0.44555398
AWUBID_spec_0_BA_2H,N(c1nc(C)cc(n1)C)C(=S)NC(=O)c1ccccc1,2,0,-25.81683159,-80.18276978,-0.28889,-0.00826,-7.861101346,-0.224766164,-4.042933755,7.636335182,1.070232838,0.934376114,3.44088153,1.585468235,3.162066753,13.29939435,15.681144,-1234.424976,-1234.138825,-1234.437581,7.786569321,0.342999697,3.721784812,4.064784509,2.21969753,0.450511832
AWUDIH_spec_0_LB_E,Clc1ccc([C@@H]2N[C@H](C(OC)=O)[C@@H]([C@H]2[N+]([O-])=O)c3cc4ccccc4n3C)cc1,8,0,-29.58730125,24.48256111,-0.28762,-0.00686,-7.826542868,-0.186670204,-4.006606536,7.639872664,1.050599705,0.951837313,3.475440008,1.722949869,1.903955279,13.43687598,14.42303252,-1737.627731,-1737.345989,-1737.632655,7.666594259,0.133988934,3.766302662,3.900291596,2.019523642,0.495166276
AXAWIG_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1cccc(c1)CO,2,0,-45.51038742,-91.28292847,-0.29128,0.03877,-7.926136592,1.054985978,-3.435575307,8.98112257,0.657110378,1.521814346,3.375846284,1.536819339,1.763455514,13.25074545,14.28253276,-801.923222,-801.634398,-801.886739,7.859305394,-0.992753506,4.42602945,3.433275944,1.331597975,0.750977411
AXEDUD_spec_1_BB,N(C(=O)c1ccc2nccc(c2c1)[C@@H]1O[C@@]2([C@@H]3C[C@H]1[N@@](CC3)C2)CC)c1ccccc1,4,0,13.6926384,74.52068329,-0.29829,-0.01574,-8.116888506,-0.428307436,-4.272597971,7.68858107,1.187156203,0.842349134,3.18509437,1.797793732,1.925238235,13.51171985,14.44431548,-1321.78529,-1321.492255,-1321.808848,7.973892599,0.641046161,3.666423219,4.30746938,2.530298789,0.395210243
AYAFAJ_spec_0_LB_E,c1c2c(ccc1)C[C@@]1([C@@H](c3ccc(cc3)Cl)N[C@H]([C@@H]1c1ccc(cc1)OC)C(=O)OC)C2=O,8,0,-21.9527874,73.30464935,-0.29917,-0.00338,-8.140834538,-0.091974532,-4.116404535,8.048860006,1.052620264,0.950010211,3.161148338,1.786413668,1.864792792,13.50033978,14.38387004,-1859.251728,-1858.959107,-1859.263672,7.962627079,0.325012961,3.818807059,4.14382002,2.248247175,0.444790952
AYAFEN_spec_0_LB_E,[C@]12([C@@H]([C@@H](C(=O)OC)N[C@H]2c2ccc(cc2)Cl)c2ccc(cc2)C)CCc2ccccc2C1=O,8,0,-20.99669075,79.8090744,-0.30793,0.00095,-8.379206402,0.02585083,-4.176677786,8.405057232,1.037746493,0.96362648,2.922776474,1.800043728,1.875365783,13.51396984,14.39444303,-1823.354654,-1823.052759,-1823.363152,8.214985603,0.231242477,3.991871563,4.22311404,2.233876005,0.44765242
AYAGUE_spec_0_LB_E,C1(=O)C[C@@]2(C(=O)N1c1ccccc1)[C@@H](c1ccc(cc1)Cl)[C@H](C(=O)OC)N[C@@H]2c1ccc(cc1)C,8,0,-22.2443943,74.70014191,-0.31718,0.02914,-8.630911852,0.792940196,-3.918985828,9.423852048,0.814871129,1.227187912,2.671071024,1.797705448,1.857490629,13.51163156,14.37656788,-1952.763505,-1952.44499,-1952.740419,8.667239071,-0.62820238,4.647720726,4.019518345,1.738113011,0.575336583
AYIVIP_spec_0_BA_2H,C(=O)(Nc1c2cccnc2ccc1)Nc1ccccc1,2,0,-61.00435638,-75.06477356,-0.28919,-0.00572,-7.869264766,-0.155649208,-4.012456987,7.713615558,1.043596933,0.958224357,3.43271811,1.567440621,1.776382503,13.28136674,14.29545975,-857.055222,-856.770022,-857.063727,7.76069128,0.231432957,3.764629161,3.996062118,2.120861281,0.471506557
AYUTEU_spec_0_BA_2H,c1(ccccc1)NC(=S)NCCCCNC(=S)Nc1ccccc1,2,0,-6.878045559,-11.11353397,-0.29031,0.02307,-7.899741534,0.627766998,-3.635987268,8.527508532,0.775162133,1.290052696,3.402241342,1.688564209,2.014459291,13.40249032,14.53353654,-1714.635067,-1714.34245,-1714.602045,7.962518234,-0.898574851,4.430546542,3.531971691,1.407819996,0.710318083
AZADEM_spec_0_LB_E,Clc1cc2c(NC(=O)[C@@]32C(C)([C@@H](NC3)C(=O)OC)C)cc1,8,0,-0.78696847,-7.985368252,-0.30375,0.02222,-8.26546275,0.604637308,-3.830412721,8.870100058,0.827051641,1.209114342,3.036520126,1.613021523,1.737901394,13.32694764,14.25697864,-1377.307504,-1377.007039,-1377.291146,8.176073301,-0.445124081,4.310598691,3.86547461,1.733157623,0.576981566
AZARUQ_spec_1_LB,[n+]1(c2ccccc2c2c(cccc2)c1)[O-],6,0,-50.75168991,-134.2799835,-0.28077,-0.01248,-7.640144778,-0.339598272,-3.989871525,7.300546506,1.090265967,0.917207389,3.661838098,1.451569858,2.276377722,13.16549597,14.79545497,-630.740355,-630.464841,-630.7556,7.49712166,0.414837793,3.541141933,3.955979726,2.209707474,0.452548589
AZASAX_spec_2_LB,[O-][n+]1c2c(cc3ccccc13)cccc2,6,0,-50.75579071,-134.2833099,-0.26444,-0.03637,-7.195782616,-0.989678618,-4.092730617,6.206103998,1.349513633,0.741007705,4.10620026,1.469057743,2.261578041,13.18298386,14.78065529,-630.731727,-630.472667,-630.770493,7.049385284,1.054877132,2.997254076,4.052131208,2.73913504,0.365078751
AZAZEG_spec_0_BA_2H,[C@H]12C=C[C@H]([C@@H]3[C@@H]4C[C@H]([C@H]13)C[C@H]4CNC(=S)NC(=O)c1ccccc1)C2,2,0,65.37349701,29.84231186,-0.2974,-0.00833,-8.09267036,-0.226670962,-4.159670661,7.865999398,1.099851343,0.909213783,3.209312516,1.727019988,2.959713039,13.4409461,15.47879028,-1397.656833,-1397.35991,-1397.66974,8.079690522,0.35121754,3.864236491,4.215454031,2.299296734,0.434915592
AZEDUF_spec_0_LB_E,Brc1ccc([C@H]2N[C@]([C@H]([C@H]2C(=O)OC)C(=O)OC)(C(=O)OC)c2ccccc2)cc1,8,0,-24.05068016,34.30003357,-0.31888,0.03487,-8.677171232,0.948861518,-3.864154857,9.62603275,0.775589131,1.289342462,2.624811644,1.735657083,1.828061562,13.4495832,14.34713881,-3932.003741,-3931.690622,-3931.972437,8.520406356,-0.851825665,4.686116011,3.834290345,1.568653275,0.637489505
AZEFAN_spec_0_LB_E,O(C(=O)C1(N[C@@H]([C@@H]([C@H]1C(=O)OC)C(=O)OC)c1ccc(Cl)cc1)C(=O)OCC)CC,8,0,-15.93631268,30.78871346,-0.31528,0.04395,-8.579210192,1.19594103,-3.691634581,9.775151222,0.6970821,1.434551253,2.722772684,1.749668652,1.835177545,13.46359477,14.35425479,-1893.4882,-1893.176685,-1893.450233,8.476759271,-1.033135224,4.754947248,3.721812023,1.456576069,0.686541556
AZEFER_spec_0_LB_E,Clc1cc([C@H]2NC(C[C@H]2C(=O)C)(C(=O)OCC)C(=O)OCC)ccc1,8,0,10.22490501,1.363473058,-0.31804,0.04206,-8.654313656,1.144511484,-3.754901086,9.79882514,0.71943738,1.389975039,2.64766922,1.691997192,1.812814619,13.40592331,14.33189186,-1590.349296,-1590.032884,-1590.31134,8.610013497,-1.032835898,4.821424698,3.788588799,1.488502464,0.671816153
AZOMUY_spec_0_BA_2H,C(CNC(=O)Nc1ccccc1)CNC(=O)Nc1ccccc1,2,0,-20.21221352,-21.00030327,-0.29248,0.0545,-7.958790272,1.4830213,-3.237884486,9.441811572,0.555184557,1.801202839,3.343192604,,,,,-1029.413574,-1029.120758,,,,,,,
AZOSUE_spec_0_BA_2H,O=C(NC(=S)Nc1c(NC(=S)NC(=O)c2ccc(cc2)C)cccc1)c1ccc(cc1)C,2,0,-45.793396,30.47701073,-0.29476,-0.01215,-8.020832264,-0.33061851,-4.175725387,7.690213754,1.133692968,0.882073038,3.281150612,1.764565066,1.968541771,13.47849118,14.48761902,-2093.784508,-2093.496873,-2093.804149,7.826951039,0.534459108,3.646245966,4.180705073,2.39675204,0.417231313
AZOVIV_spec_0_LB_E,O=C(C1(C(OCC)=O)N[C@H](c2ccc([N+]([O-])=O)cc2)[C@](c3ccccc3)(C(OC)=O)C1)OCC,8,0,-9.968849182,71.85209656,-0.33177,-0.02312,-9.027926178,-0.629127568,-4.828526873,8.39879861,1.387976593,0.720473245,2.274056698,1.812860612,1.859435418,13.52678673,14.37851266,-1641.552594,-1641.224344,-1641.575409,8.93214205,0.620828091,4.155656979,4.776485071,2.745030418,0.364294688
AZOYAQ_spec_0_BA_2H,O(c1ccc(c(c1)NC(=S)NC(=O)CCCCl)OC)C,2,0,28.1368351,-55.82556152,-0.27168,0.0016,-7.392793152,0.04353824,-3.674627456,7.436331392,0.907899758,1.101443184,3.909189724,1.610041677,1.824996723,13.32396779,14.34407397,-1699.269406,-1699.00246,-1699.274298,7.263974384,0.133118169,3.565428108,3.698546277,1.91831726,0.521290206
AZPNOD_spec_0_LB_E,C12(CCC(=O)N1)NC(=O)CC2,8,0,40.21570969,-99.28941345,-0.34367,0.07556,-9.351741838,2.056093384,-3.647824227,11.40783522,0.583222905,1.7146103,1.950241038,1.409356581,1.548453539,13.1232827,14.06753078,-532.805152,-532.453836,-532.730391,9.559800202,-2.034351475,5.797075839,3.762724364,1.221141057,0.818906214
AZUBED_spec_0_BA_2H,c1(ccccc1)NC(=S)NCCN,2,0,35.53744888,-92.12306213,-0.28767,0.02639,-7.827903438,0.718108846,-3.554897296,8.546012284,0.739367928,1.352506597,3.474079438,1.459356404,2.575768541,13.17328252,15.09484579,-913.271186,-912.982675,-913.247813,7.850788225,-0.636012052,4.243400139,3.607388087,1.533351603,0.652166143
AZUDAB_spec_0_BA_2H,c1(ccccc1)[C@H](O)CNC(=O)Nc1ccc(cc1)OC,2,0,-18.94234848,-24.93606758,-0.27242,0.04691,-7.412929588,1.276486774,-3.068221407,8.689416362,0.541692457,1.846065949,3.889053288,1.614271422,1.789016639,13.32819754,14.30809388,-955.776996,-955.506713,-955.727039,7.354778826,-1.35939991,4.357089368,2.997689458,1.031209292,0.969735249
AZUMAK_spec_0_BB,N(c1ccccn1)(CP(C2=CC=CC=C2)(C3=CC=CC=C3)=Nc4ccccn4)P(C5=CC=CC=C5)C6=CC=CC=C6,4,0,-8.287073135,107.2356644,-0.26106,0.0268,-7.103808084,0.72926552,-3.187271282,7.833073604,0.648449047,1.542141213,4.198174792,1.863630765,2.250592583,13.57755688,14.76966983,-2253.565542,-2253.318702,-2253.548187,6.716861976,-0.472253847,3.594557911,3.122304064,1.356047518,0.737437285
AZUMEO_spec_1_BA_2H,c1cccc(c1)/C=C/C(=O)NC(=S)NCC(=O)O,2,0,9.137830734,-111.3006287,-0.30148,-0.02948,-8.203692872,-0.802192072,-4.502942472,7.4015008,1.369755368,0.730057369,3.098290004,1.554200301,3.036448699,13.26812642,15.55552594,-1197.956951,-1197.652831,-1197.991569,8.275530968,0.942004245,3.666763361,4.608767607,2.896388007,0.34525761
AZUZAX_spec_0_LB_E,c1(ccccc1)NC(=O)[C@@H]1CCC(=O)N1,8,0,7.222636223,-104.4122086,-0.31166,0.0316,-8.480704924,0.85988024,-3.810412342,9.340585164,0.777212667,1.286649127,2.821277952,1.481692177,1.673521289,13.19561829,14.19259854,-686.419293,-686.108626,-686.375407,8.453684004,-1.1941995,4.823941752,3.629742252,1.365587469,0.732285571
BABFEP_spec_0_LB_E,O[C@]1(C(NC(C1)(C)C)(C)C)C#Cc1ccccc1,8,0,34.64968109,-4.183854103,-0.29531,0.02048,-8.035798534,0.557289472,-3.739254531,8.593088006,0.813562275,1.229162206,3.266184342,1.622124493,1.784841553,13.33605061,14.3039188,-752.302943,-752.010298,-752.28573,7.963280153,-0.468389828,4.215834991,3.747445162,1.665547309,0.60040324
BACQON_spec_0_LB_E,N1[C@@H](CCC1)C(=O)N[C@@H](C(C)C)C(=O)NCCC,8,0,50.99011993,0.548393786,-0.31939,0.07306,-8.691049046,1.988064884,-3.351492081,10.67911393,0.525909698,1.901467121,2.61093383,1.659899672,1.833020565,13.37382579,14.35209781,-825.259808,-824.943521,-825.191179,8.606612072,-1.867491171,5.237051621,3.369560451,1.084000928,0.922508436
BAGNIG_spec_0_BA_1H,Oc1c(c2c(O)c(cc3c2cccc3)CCOC)c2ccccc2cc1CCOC,1,0,-21.31164551,48.90777206,-0.2609,0.02729,-7.09945426,0.742599106,-3.178427577,7.842053366,0.644117133,1.552512655,4.202528616,1.765868203,1.898689154,13.47979432,14.4177664,-1307.379319,-1307.12787,-1307.35379,6.842279319,-0.694679831,3.768479575,3.073799744,1.253588441,0.797709972
BAHCIY_spec_0_LB_E,O(C(=O)[C@H]1N[C@@H]2ON(c3c(cccc3Cl)[C@]2(OC(=O)OC(C)(C)C)C1)C)CC,8,0,11.16801357,29.84801483,-0.28925,0.03764,-7.87089745,1.024237096,-3.423330177,8.895134546,0.658741554,1.51804603,3.431085426,1.744096925,2.0204007,13.45802304,14.53947795,-1760.211583,-1759.929968,-1760.181822,7.663138411,-0.809838475,4.236488443,3.426649968,1.38580928,0.721600017
BAHCUK_spec_0_LB_E,Clc1c2c([C@]3(O)[C@H](ON2C)N[C@H](C3)C(=O)OCC)ccc1,8,0,9.175274849,-26.15482712,-0.2903,0.04304,-7.89946942,1.171178656,-3.364145382,9.070648076,0.623851463,1.602945667,3.402513456,1.606194781,1.910903476,13.3201209,14.42998072,-1414.349203,-1414.064583,-1414.311076,7.744908668,-1.037489048,4.391198858,3.35370981,1.280671845,0.780840153
BAJSOW_spec_1_BA_PA,[P@@]1(=O)(O)Oc2c(-c3c(O1)c(c1c(c3)cccc1)c1c3O[P@](=O)(O)Oc4c(-c3cc3ccccc13)cccc4c1ccccc1)cccc2c1ccccc1,3,0,-19.70840454,112.1774292,-0.28858,-0.01033,-7.852665812,-0.281093762,-4.066879787,7.57157205,1.092211174,0.915573859,3.449317064,1.938237846,2.019956312,13.65216396,14.53903356,-2978.445976,-2978.168712,-2978.467068,7.54474161,0.573942849,3.48539938,4.059342229,2.363898299,0.423030043
BAKWUF_spec_0_BB,OCCCN=P(c1ccccc1)(c2ccccc2)c3ccccc3,4,0,-12.4221859,18.24146652,-0.28816,0.01945,-7.841237024,0.52926173,-3.655987647,8.370498754,0.798413934,1.252483152,3.460745852,1.688318971,2.572298091,13.40224509,15.09137534,-1284.837622,-1284.565846,-1284.824621,7.395405446,-0.353775411,3.874590429,3.520815018,1.599670806,0.625128618
BALFEA_spec_0_BA_2H,c1(ccccn1)NC(=S)Nc1cccc(c1)OC,2,0,-25.68383026,-94.10298157,-0.28082,0.00413,-7.641505348,0.112383082,-3.764561133,7.75388843,0.91385894,1.094260784,3.660477528,1.543256906,3.548548346,13.25718302,16.06762559,-1140.91969,-1140.627103,-1140.920047,7.961701892,0.00971447,3.975993711,3.985708181,1.997723193,0.50056985
BALFIE_spec_0_BA_2H,C(=S)(Nc1c(cccn1)C)Nc1cc(ccc1)OC,2,0,-28.73639107,-73.88036346,-0.28343,0.00669,-7.712527102,0.182044266,-3.765241418,7.894571368,0.897898206,1.113711993,3.589455774,1.577976859,1.90575886,13.29190297,14.42483611,-1180.238477,-1179.960691,-1180.237339,7.55894596,-0.030966573,3.794956267,3.763989694,1.866637903,0.535722541
BALFOK_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1cc(OC)ccc1,2,0,-29.01362801,-74.68845367,-0.28185,0.0096,-7.66953309,0.26122944,-3.704151825,7.93076253,0.865032882,1.156025419,3.632449786,1.576360363,3.531956059,13.29028648,16.0510333,-1180.239692,-1179.953318,-1180.23588,7.792637464,-0.103729857,3.94818366,3.844453803,1.87172461,0.53426663
BALGAX_spec_0_BA_2H,c1(cccc(n1)C)NC(=S)Nc1cc(ccc1)OC,2,0,-29.67637444,-73.13646698,-0.28376,0.00551,-7.721506864,0.149934814,-3.785786025,7.871441678,0.910390778,1.098429404,3.580476012,1.57806756,3.48652688,13.29199367,16.00560413,-1180.241676,-1179.95268,-1180.241221,7.863985754,-0.012381187,3.93818347,3.925802284,1.956730011,0.511056709
BALGEB_spec_0_BA_2H,c1(cc(cc(C)n1)C)NC(=S)Nc1cc(ccc1)OC,2,0,-21.66311836,-51.81768417,-0.28218,0.00855,-7.678512852,0.23265747,-3.722927691,7.911170322,0.875988636,1.141567321,3.623470024,1.610214665,3.529017433,13.32414078,16.04809468,-1219.563699,-1219.276891,-1219.561486,7.804447211,-0.060218828,3.93233302,3.872114191,1.90640877,0.524546475
BALJOO_spec_0_BA_2H,c1(NC(=S)Nc2c(cccc2)SC)ccccn1,2,0,-23.63316917,-95.91290283,-0.27937,0.01157,-7.602048818,0.314835898,-3.64360646,7.916884716,0.838452782,1.192673006,3.699934058,1.537859983,1.873606487,13.2517861,14.39268373,-1463.899742,-1463.62481,-1463.892807,7.481284625,-0.188711059,3.834997842,3.646286783,1.733430872,0.576890614
BALJUU_spec_0_BA_2H,c1(c(cccn1)C)NC(=S)Nc1c(cccc1)SC,2,0,-28.24835777,-77.6761322,-0.27823,0.01384,-7.571027822,0.376605776,-3.597211023,7.947633598,0.814074214,1.228389234,3.730955054,1.572705061,1.914649801,13.28663118,14.43372705,-1503.220728,-1502.947276,-1503.212967,7.441011753,-0.211187675,3.826099714,3.614912039,1.707690602,0.58558617
BALKAB_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1c(cccc1)SC,2,0,-28.79992867,-77.92752838,-0.27774,0.01461,-7.557694236,0.397558554,-3.580067841,7.95525279,0.805561186,1.241370634,3.74428864,1.572674313,1.918373243,13.28660043,14.43745049,-1503.221667,-1502.9487,-1503.213192,7.427814224,-0.230616615,3.829215419,3.598598804,1.690935601,0.591388578
BALKEF_spec_0_BA_2H,c1(c(cccc1)SC)NC(=S)Nc1ccc(cn1)C,2,0,-28.76034164,-78.3493042,-0.27766,0.0129,-7.555517324,0.35102706,-3.602245132,7.906544384,0.820596797,1.218625278,3.746465552,1.571575623,1.950393761,13.28550174,14.46947101,-1503.219571,-1502.946625,-1503.212073,7.427242784,-0.204031077,3.815636931,3.611605854,1.709242399,0.585054525
BALKIJ_spec_0_BA_2H,c1(cccc(C)n1)NC(=S)Nc1c(cccc1)SC,2,0,-28.08088684,-78.44454193,-0.27924,0.0135,-7.598511336,0.3673539,-3.615578718,7.965865236,0.820526652,1.218729456,3.70347154,1.572472184,1.939922474,13.2863983,14.45899972,-1503.224316,-1502.949859,-1503.216418,7.46835921,-0.214915637,3.841637424,3.626721786,1.711914669,0.584141265
BALKOP_spec_0_BA_2H,c1(cc(cc(C)n1)C)NC(=S)Nc1c(SC)cccc1,2,0,-20.60991478,-53.12109756,-0.27765,0.01629,-7.55524521,0.443273706,-3.555985752,7.998518916,0.790461009,1.265084537,3.746737666,1.605169485,1.985871643,13.3190956,14.50494889,-1542.546166,-1542.273623,-1542.536766,7.41627659,-0.25578716,3.836031875,3.580244715,1.67075674,0.598531178
BAQJUY_spec_0_BA_2H,O=C(NC(=O)NC(=S)Nc1ccccc1)c1ccccc1,2,0,-38.12013245,-91.18497467,-0.29258,-0.01915,-7.961511412,-0.52109831,-4.241304861,7.440413102,1.208848667,0.827233406,3.340471464,1.590742825,1.99032849,13.30466894,14.50940574,-1292.419277,-1292.130252,-1292.441933,7.864774885,0.616501478,3.624136703,4.240638182,2.481006328,0.403062253
BAQPOB_spec_0_BA_2H,O=C(N[C@@H]1C[C@H]2C[C@H]([C@H]3[C@@H]4CC[C@@H]([C@]4([C@H](C[C@@H]3[C@]2(CC1)C)O)C)[C@@H](CCC(=O)OC)C)O)N[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)C3)([C@@H]([C@H](C)CCC(=O)OC)CC4)C)[C@@H](C2)O)(CC1)C,2,0,82.24443817,129.252594,-0.31756,0.07234,-8.641252184,1.968472676,-3.336389754,10.60972486,0.524589315,1.906253085,2.660730692,2.180563039,2.243711842,13.89448915,14.76278909,-2780.903,-2780.5949,-2780.845227,8.38383234,-1.572084212,4.977958276,3.405874064,1.165134127,0.858270286
BATBUT_spec_0_BA_2H,S=C(NCCCc1nc[nH]c1)NC,2,0,37.47566986,-90.27381897,-0.2797,0.07225,-7.61102858,1.96602365,-2.822502465,9.57705223,0.415917131,2.404325109,3.690954296,1.452270695,3.456280373,13.16619681,15.97535762,-930.529686,-930.243202,-930.460118,7.795630718,-1.893042675,4.844336696,2.951294021,0.899001963,1.112344623
BATSUK_spec_0_BA_2H,S=C(NCCCCCc1[nH]cnc1)NC,2,0,45.02938843,-74.06101227,-0.28063,0.07229,-7.636335182,1.967112106,-2.834611538,9.603447288,0.418340536,2.39039709,3.665647694,1.535022564,3.556960216,13.24894868,16.07603746,-1009.159456,-1008.870621,-1009.088823,7.859604719,-1.922022816,4.890813768,2.968790951,0.901048387,1.109818312
BATTOH_spec_0_BB,FC(F)(F)[C@@](OCc1ccccc1)(c1ccnc2ccc(OC)cc12)[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C,4,0,33.21416092,86.57293701,-0.28722,0.00438,-7.815658308,0.119185932,-3.848236188,7.93484424,0.933157685,1.071630247,3.486324568,1.827515563,1.948106751,13.54144168,14.467184,-1643.984944,-1643.706217,-1643.988761,7.584551888,0.103865914,3.740342987,3.844208901,1.975479538,0.506206205
BEDMIG_spec_0_BA_2H,Clc1ccc(cc1)S(=O)(=O)NC(=O)NCCC,2,0,14.93948269,-97.87371826,-0.33948,0.00742,-9.237726072,0.201908588,-4.517908742,9.43963466,1.081159395,0.924932997,2.064256804,1.528985558,1.593111317,13.24291167,14.11218856,-1582.540116,-1582.200803,-1582.536425,9.233181768,-0.100437277,4.666809523,4.566372245,2.23404827,0.447617902
BEFSIO_spec_0_BA_2H,Clc1ccc(cc1)OCC(=O)NC(=O)NCCCC,2,0,29.73639297,-55.91186905,-0.31546,0.02676,-8.584108244,0.728177064,-3.92796559,9.312285308,0.828417148,1.207121318,2.717874632,1.594135303,1.694911189,13.30806142,14.21398843,-1301.104236,-1300.78814,-1301.078164,8.601414694,-0.709455621,4.655435158,3.945979537,1.672319985,0.597971685
BEGBEX_spec_2_BA_2H,S=C(Nc1c(cccc1C)C)Nc1c(cccc1C)C,2,0,-11.82637024,-17.73607635,-0.2828,0.03888,-7.69538392,1.057979232,-3.318702344,8.753363152,0.629117349,1.589528569,3.606598956,1.623399355,3.283254187,13.33732547,15.80233143,-1167.607858,-1167.328648,-1167.574043,7.597694994,-0.920153491,4.258924243,3.338770752,1.308709606,0.764111454
BEGBOE_spec_0_BA_2H,S(=O)(=O)(NC(C)(C)C)NC(C)(C)C,2,0,52.01140976,-18.10700607,-0.3354,0.08568,-9.12670356,2.331472752,-3.397615404,11.45817631,0.50373594,1.985167069,2.175279316,1.586799718,1.678691815,13.30072583,14.19776906,-975.109567,-974.775483,-975.026694,9.090893358,-2.255090352,5.672991855,3.417901503,1.029619906,0.971232194
BEGCEY_spec_0_BA_2H,S=C(Nc1c(cc(cc1C)C)C)NC(=O)CCC,2,0,24.46327782,-38.75699997,-0.29487,0.01846,-8.023825518,0.502322444,-3.760751537,8.526147962,0.829404567,1.205684221,3.278157358,1.614320646,2.521975465,13.32824676,15.04105271,-1128.554166,-1128.260215,-1128.542263,7.998818241,-0.323897294,4.161357768,3.837460474,1.769386785,0.565167553
BEGQAH_spec_0_LB_E,O=C([C@H]1NC(c2ccccc2)(c3ccccc3)[C@H]([C@@H]1c4ccc(OC)cc4)[N+]([O-])=O)OC(C)(C)C,8,0,0.876028657,82.57892609,-0.30015,-0.0011,-8.16750171,-0.02993254,-4.098717125,8.13756917,1.032217467,0.968788101,3.134481166,1.836930211,1.918797043,13.55085633,14.43787429,-1570.668169,-1570.374672,-1570.671588,7.986464266,0.093035777,3.946714245,4.039750021,2.067489464,0.483678402
BEJNEJ_spec_0_LB,[P@@]1(=O)(N(c2c(C(=O)N1[C@@H](C)c1ccccc1)cccc2)C)N(CCCl)CCCl,6,0,27.22792625,27.28828812,-0.31046,0.00137,-8.448051244,0.037279618,-4.205385813,8.485330862,1.042108441,0.959593033,2.853931632,1.749279957,1.876526605,13.46320607,14.39560385,-2353.242091,-2352.940775,-2353.249198,8.199230202,0.19339142,4.002919391,4.196310811,2.199522736,0.454644084
BEQNAN_spec_0_BA_2H,[C@@H]1(C[C@H](C(=O)OC)O[C@H]1COC)NC(=O)Nc1cc(ccc1)C,2,0,15.7178545,-22.80356979,-0.29451,0.05139,-8.014029414,1.398393846,-3.307817784,9.41242326,0.581234938,1.720474692,3.287953462,1.672365338,1.877066789,13.38629145,14.39614403,-1108.661354,-1108.370529,-1108.613357,7.913755405,-1.306065566,4.609910485,3.30384492,1.183904903,0.844662436
BERSID_spec_0_BA_2H,N(c1ccccc1)C(=O)NCCC,2,0,12.49448299,-96.63251495,-0.29066,0.05775,-7.909265524,1.57145835,-3.168903587,9.480723874,0.529598271,1.888223687,3.392717352,1.464658764,1.77151624,13.17858488,14.29059349,-574.279726,-573.989668,-574.221871,7.892884261,-1.574315547,4.733599904,3.159284357,1.054279814,0.948514794
BESPUN_spec_0_BB,Cl[C@H]([C@@H]1[C@@H]2C[C@H]([N@@](CC2)C1)[C@H](O)c1c2c(cccc2)ncc1)CC(F)(F)F,4,0,29.67106628,44.91633606,-0.30692,-0.00241,-8.351722888,-0.065579474,-4.208651181,8.286143414,1.068817173,0.935613709,2.950259988,1.723578256,2.169625872,13.43750437,14.68870312,-1719.952836,-1719.654027,-1719.959593,8.131011223,0.18386743,3.973571896,4.157439326,2.174907388,0.459789693
BEYZAG_spec_0_LB_E,O=C1N[C@H]([C@H]2[C@@H](C(=O)CC[C@@]12OC(=O)c1ccccc1)C)C(=O)OCC,8,0,11.26393604,1.579614401,-0.33481,0.00646,-9.110648834,0.175785644,-4.467431595,9.286434478,1.074575237,0.930600265,2.191334042,1.709005034,1.826422546,13.42293115,14.34549979,-1242.902317,-1242.567186,-1242.899187,9.119383693,-0.085171682,4.602277688,4.517106006,2.216755273,0.451109787
BIBXAO_spec_0_BA_1H,OC(=O)[C@@H]1OC2(CCCC2)O[C@H]1C(=O)O,1,0,20.61563873,-83.56583405,-0.34512,0.0507,-9.391198368,1.37961798,-4.005790194,10.77081635,0.74489967,1.342462671,1.910784508,1.465372054,1.531980964,13.17929817,14.05105821,-801.620994,-801.275846,-801.566235,9.391960287,-1.490069053,5.44101467,3.950945617,1.434472448,0.697120395
BIBXES_spec_0_BA_1H,OC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1C(=O)O,1,0,19.3878231,-13.24618053,-0.34455,0.05129,-9.37568787,1.395672706,-3.990007582,10.77136058,0.739004158,1.353172359,1.926295006,1.512237459,1.566075885,13.22616357,14.08515313,-840.948323,-840.604836,-840.893008,9.346762152,-1.505198591,5.425980371,3.92078178,1.416567027,0.705932004
BICDEW_spec_0_LB_E,N1C(=O)CC[C@@]21CCc1ccccc1[C@H]2O,8,0,-0.126525387,-35.84556961,-0.32194,0.04531,-8.760438116,1.232948534,-3.763744791,9.99338665,0.708757469,1.410919876,2.54154476,1.531997033,1.676766944,13.24592315,14.19584419,-709.687914,-709.368103,-709.64525,8.702505045,-1.16094717,4.931726107,3.770778938,1.441561584,0.693692182
BICDIA_spec_0_LB_E,N1C(=O)CC[C@]21[C@H](c1c(cccc1)C2)Cl,8,0,8.295069695,-72.74926758,-0.33467,0.01817,-9.106839238,0.494431138,-4.30620405,9.601270376,0.965673947,1.035546214,2.195143638,1.484072437,1.613297385,13.19799855,14.13237463,-1054.749236,-1054.416823,-1054.733921,9.045423108,-0.416742591,4.731082849,4.314340259,1.967153447,0.508348752
BICTOZ_spec_0_LB_E,C1(=O)[C@H]2[C@@](CCC(=O)OC)(C(=O)OC)N[C@H]([C@H]2C(=O)N1C)c1ccc(cc1)Br,8,0,-23.25659752,29.58600235,-0.3201,0.02866,-8.71036914,0.779878724,-3.965245208,9.490247864,0.828385611,1.207167273,2.591613736,1.71619056,1.782297884,13.43011667,14.30137513,-3871.882323,-3871.565926,-3871.859705,8.609605326,-0.615467445,4.612536386,3.99706894,1.731862773,0.577412954
BIJFUW_spec_1_BA_1H,Fc1ccc(cc1)C(O)(c1ccc(cc1)F)[C@@H]1OC2(O[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)CCCCC2,1,0,15.88560009,114.9333344,-0.31478,0.02111,-8.565604492,0.574432654,-3.995585919,9.140037146,0.873339275,1.145030377,2.736378384,1.875528759,1.920014556,13.58945487,14.4390918,-2014.086301,-2013.776932,-2014.070118,8.418363607,-0.440362086,4.429362847,3.98900076,1.796209479,0.556727938
BIKXIF_spec_1_BA_2H,S=C(N[C@@H]1CCCC[C@H]1[NH+](CCCCC)C2CCCC2)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3,2,1,56.02440643,89.06463623,-0.41019,-0.08848,-11.16184417,-2.407664672,-6.784754419,8.754179494,2.629195149,0.380344533,0.14013871,1.983307024,1.853743676,13.69723314,14.37282092,-2135.880737,-2135.476974,-2135.979756,10.9869565,2.694445616,4.146255441,6.840701057,5.643066572,0.177208613
BILJUD01_spec_1_LB,[O-][n+]1c2c(cc(cc2)OC)ccc1,6,0,23.4005146,-140.5040436,-0.28013,-0.00844,-7.622729482,-0.229664216,-3.926196849,7.393065266,1.042532505,0.959202706,3.679253394,1.40944061,2.28453803,13.12336673,14.80361528,-591.632958,-591.354996,-591.641903,7.563735167,0.243405973,3.660164597,3.90357057,2.081581687,0.480403919
BIMETU10_spec_0_BA_2H,N(C)C(=S)NCCSCc1c(Br)nc[nH]1,2,0,36.41744995,-91.72301483,-0.28427,0.0473,-7.735384678,1.28709922,-3.224142729,9.022483898,0.576066217,1.73591155,3.566598198,1.477393202,3.416771972,13.19131932,15.93584922,-3902.34535,-3902.055992,-3902.285998,7.873836281,-1.615051013,4.744443647,3.129392634,1.032059709,0.968936188
BINPEW_spec_1_LB_C,[C]1N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C,7,0,43.93875504,106.6297379,-0.42691,-0.08711,-11.61681877,-2.370385054,-6.993601914,9.24643372,2.644828764,0.378096311,-0.314835898,,,,,-1239.193208,,-1239.296059,,,,,,
BINRAU_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ccc(cc1)C(=O)O,2,0,-18.31270027,-126.080513,-0.30545,-0.02831,-8.31172213,-0.770354734,-4.541038432,7.541367396,1.367194367,0.731424898,2.990260746,1.556505943,2.904270857,13.27043206,15.4233481,-1310.079898,-1309.771736,-1310.112517,8.385519447,0.887608657,3.748955395,4.636564052,2.867162175,0.348776923
BINREY_spec_0_BA_2H,N(c1ccc(cc1)C(=O)O)C(=S)NC(=O)c1sccc1,2,0,-17.52347374,-126.4812775,-0.30665,-0.03292,-8.34437581,-0.895799288,-4.620087549,7.448576522,1.432838133,0.69791554,2.957607066,1.560975849,2.872402038,13.27490196,15.39147928,-1633.063915,-1632.753976,-1633.101119,8.433874105,1.012372926,3.71075059,4.723123515,3.005846823,0.33268495
BIQWEG_spec_0_BA_2H,S=C(Nc1ccc(F)cc1)NC(=O)C(C)(C)C,2,0,33.64870834,-63.46927643,-0.29695,0.00165,-8.08042523,0.04489881,-4.01776321,8.12532404,0.993340151,1.0067045,3.221557646,1.560523534,3.120927028,13.27444965,15.64000427,-1149.164895,-1148.85815,-1149.168805,8.346960893,0.106396574,4.120282159,4.226678733,2.167911374,0.461273469
BIQWOQ_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1F,2,0,-55.30398941,-128.833374,-0.30252,-0.02156,-8.231992728,-0.586677784,-4.409335256,7.645314944,1.271513178,0.786464519,3.069990148,1.547155434,1.827620869,13.26108155,14.34669812,-2142.157804,-2141.859545,-2142.185166,8.116044953,0.744558327,3.685743313,4.43030164,2.66263423,0.37556792
BIRNOI_spec_0_LB_E,Clc1ccc(C(=O)[C@@H]2[C@]3(c4c(NC3=O)cccc4)NC[C@H]2c2ccc(cc2)C(C)C)cc1,8,0,-21.07702827,75.47769928,-0.30428,-0.00509,-8.279884792,-0.138506026,-4.209195409,8.141378766,1.088103533,0.919030193,3.022098084,1.785091032,1.883882432,13.49901715,14.40295968,-1764.175878,-1763.875983,-1764.189435,8.160562803,0.36890495,3.895828927,4.264733876,2.33428564,0.428396587
BIRQIF_spec_0_BA_2H,N(C(=O)c1cccs1)C(=S)Nc1ccc(cc1Cl)Cl,2,0,15.58056355,-139.6087799,-0.30375,-0.02801,-8.26546275,-0.762191314,-4.513827032,7.503271436,1.357716741,0.736530655,3.036520126,1.51764019,1.860980185,13.2315663,14.38005743,-2363.683896,-2363.384672,-2363.716497,8.142303954,0.887118851,3.627592551,4.514711403,2.809386495,0.3559496
BISNOI_spec_0_LB_E,O=C1N(c2ccc(cc2[C@@]21N[C@H](c1ccccc1)[C@@H](C(=O)C)[C@]12c2c(N(Cc3ccccc3)C1=O)cccc2)C)Cc1ccccc1,8,0,31.72197151,127.0241089,-0.29037,0.017,-7.901374218,0.4625938,-3.719390209,8.363968018,0.826991656,1.209202043,3.400608658,1.927767643,2.018506845,13.64169376,14.53758409,-1973.504795,-1973.228011,-1973.499409,7.531680137,-0.1465606,3.839120369,3.692559769,1.775797101,0.563127397
BIVYAG_spec_0_LB,O1CCN(CC1)P(=O)(N1CCOCC1)N1CCOCC1,6,0,47.88781738,-8.479968071,-0.3037,0.09403,-8.26410218,2.558687942,-2.852707119,10.82279012,0.375963029,2.659836004,3.037880696,1.680909035,1.88641069,13.39483515,14.40548794,-1278.361636,-1278.064379,-1278.275007,8.08877913,-2.35729637,5.22303775,2.86574138,0.786177896,1.271976744
BIWWUC_spec_0_LB_E,O=C(OC)[C@H]1[C@H](N[C@]2(C(=O)N(c3c2cccc3)C)[C@@H]1C)c1ccc(cc1)Br,8,0,-28.77035141,25.16007042,-0.29979,0.0293,-8.157705606,0.79729402,-3.680205793,8.954999626,0.75622084,1.322365038,3.14427727,1.703741781,1.853549107,13.4176679,14.37262635,-3722.368906,-3722.075595,-3722.345379,7.981402945,-0.640202608,4.310802777,3.670600169,1.562737418,0.639902768
BIXPEF_spec_0_BB,CC(C)P(C(C)C)(C(C)C)=Nc1c2c(ccc1)cccc2N=P(C(C)C)(C(C)C)C(C)C,4,0,67.48283386,113.8786469,-0.2281,0.04725,-6.20692034,1.28573865,-2.460590845,7.49265899,0.404029285,2.475068114,5.095062536,1.909867947,2.188194447,13.62379406,14.70727169,-1888.231573,-1888.015216,-1888.195725,5.88737687,-0.975474267,3.431425569,2.455951301,0.87889081,1.137797766
BIXPOP_spec_0_BB,c(ccc1)(N=P(C2CCCC2)(C3CCCC3)C4CCCC4)c5c1cccc5N=P(C6CCCC6)(C7CCCC7)C8CCCC8,4,0,73.2158432,122.2963028,-0.22755,0.049,-6.19195407,1.3333586,-2.429297735,7.52531267,0.392109122,2.550310473,5.110028806,2.022000596,2.246564071,13.73592671,14.76564132,-2352.774275,-2352.560367,-2352.738591,5.820736151,-0.971011598,3.395873874,2.424862277,0.865750213,1.155067576
BIXPUU_spec_0_LB_E,N1C(C(CC1=O)(C)C)(c1ccccc1)c1ccccc1,8,0,-15.95030594,10.28583145,-0.32552,0.0345,-8.857854928,0.9387933,-3.959530814,9.796648228,0.800165725,1.249741108,2.444127948,1.621703294,1.71136016,13.33562941,14.23043741,-827.38323,-827.062374,-827.35246,8.730940958,-0.837294778,4.784117868,3.94682309,1.628033938,0.61423781
BIXQAB_spec_0_LB_E,O=C1N[C@](O)(C(C1(C)C)(C)C)c1ccccc1,8,0,33.06516647,-0.914439857,-0.32853,0.03496,-8.939761242,0.951310544,-3.994225349,9.891071786,0.806476613,1.239961562,2.362221634,1.587930881,1.880296016,13.301857,14.39937326,-750.211209,-749.882123,-750.179355,8.95489078,-0.866791936,4.910841358,4.044049422,1.665125641,0.600555283
BOBWEX_spec_0_BA_2H,N(CCNC(=S)NC(=O)c1ccccc1)C(=S)NC(=O)c1ccccc1,2,0,-56.5993309,-35.9146347,-0.30129,-0.01064,-8.198522706,-0.289529296,-4.244026001,7.90899341,1.138688311,0.878203447,3.10346017,1.682224968,2.059075753,13.39615108,14.578153,-1862.726887,-1862.423209,-1862.73844,8.263503529,0.314373304,3.974565113,4.288938417,2.314088739,0.432135546
BOGKAJ_spec_0_LB,[P@]1(=O)(N([C@H](C(O)(c2ccccc2)c2ccccc2)c2ccccc2)C)N(C)[C@@H]2CCCC[C@H]2N1C,6,0,30.21543884,93.57510376,-0.29935,0.04973,-8.14573259,1.353222922,-3.396254834,9.498955512,0.607148169,1.647044413,3.156250286,1.864310196,2.012952439,13.57823631,14.53202969,-1782.994599,-1782.705925,-1782.949371,7.855223683,-1.230717199,4.542970441,3.312253242,1.207472257,0.828176378
BOGKEN_spec_0_LB,[P@@]1(=O)(N([C@H]([C@H](O[Si](C)(C)C)c2ccccc2)c2ccccc2)C)N([C@H]2[C@H](N1C)CCCC2)C,6,0,50.8327179,85.16508484,-0.29444,0.04568,-8.012124616,1.243016752,-3.384553932,9.255141368,0.618856313,1.615883978,3.28985826,1.875539646,2.039007516,13.58946576,14.55808476,-1960.680472,-1960.398111,-1960.642277,7.683438115,-1.039339423,4.361388769,3.322049346,1.265194694,0.790392186
BOGQIY_spec_1_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2ccc([N+]([O-])=O)cc2,2,0,-26.54549217,-122.5249329,-0.32652,-0.06754,-8.885066328,-1.837857956,-5.361462142,7.047208372,2.039479662,0.490321143,2.416916548,1.605551132,2.389448316,13.31947725,14.90852556,-1532.732233,-1532.405132,-1532.800709,8.900876151,1.863327826,3.518774162,5.382101989,4.116067199,0.242950358
BOJXIJ_spec_0_LB,c1cc2cccc(c2[n+]([O-])c1)I,6,0,29.41864395,-135.0722809,-0.28159,-0.02137,-7.662458126,-0.581507618,-4.121982872,7.080950508,1.199750145,0.83350688,3.63952475,1.351818583,2.180013288,13.0657447,14.69909053,-774.263286,-773.959015,-774.286722,8.279639889,0.63772637,3.82095676,4.45868313,2.601423741,0.384404887
BOJXOP_spec_0_LB,c1ccc2c3ccccc3c[n+]([O-])c2c1NS(=O)(=O)c1ccc(cc1)C,6,0,-34.91246033,10.70295334,-0.294,-0.02977,-8.0001516,-0.810083378,-4.405117489,7.190068222,1.349435047,0.741050859,3.301831276,1.686382729,1.93542083,13.40030884,14.45449808,-1505.126358,-1504.840055,-1505.141377,7.790705454,0.408688017,3.691008719,4.099696735,2.276818426,0.439209376
BOJXUV_spec_0_LB,c1(cccc2c1[n+](c(cc2)c1cccc2ccccc12)[O-])NS(=O)(=O)c1ccc(cc1)C,6,0,-66.45507813,32.66654587,-0.28648,-0.02817,-7.795521872,-0.766545138,-4.281033505,7.028976734,1.303692455,0.767052073,3.506461004,1.756909437,1.965667983,13.47083555,14.48474523,-1736.17547,-1735.899158,-1736.212889,7.518836357,1.018223377,3.25030649,4.268529867,2.802866019,0.356777667
BOKJOC_spec_2_LB_C,N1([C]N(C(=C1c1ccccc1)c1ccccc1)Cc1ncccc1)Cc1ncccc1,7,0,-52.25304413,56.21709061,-0.4112,-0.08667,-11.18932768,-2.358412038,-6.773869859,8.830915642,2.597992933,0.384912517,0.112655196,1.826651412,1.735373869,13.54057753,14.25445112,-1261.558949,-1261.156665,-1261.65438,10.94671084,2.596811113,4.174949862,6.771760975,5.491891906,0.182086614
BOLSUS_spec_0_BA_1H,Brc1cc2ccc(O)c(c2cc1)c1c(O)ccc2cc(Br)ccc12,1,0,-82.82485199,6.278721809,-0.28459,-0.00808,-7.744092326,-0.219868112,-3.981980219,7.524224214,1.053674506,0.94905969,3.55789055,1.60376015,1.764377489,13.31768627,14.28345473,-6068.276325,-6067.999338,-6068.29201,7.537204052,0.426810809,3.555196621,3.98200743,2.230029006,0.448424661
BOMDUC_spec_0_BB,c1cc(c2cc(OC)ccc2n1)[C@H](O)[C@@H]1[N@]2CC[C@@H](C1)[C@H](C2)C=C,4,0,27.98061943,41.66439056,-0.28875,-0.00036,-7.85729175,-0.009796104,-3.933543927,7.847495646,0.985841122,1.014362231,3.444691126,1.712162161,1.853070016,13.42608828,14.37214726,-1036.532345,-1036.245829,-1036.537861,7.796501482,0.150098083,3.8232017,3.973299782,2.064645342,0.484344686
BOPFAO_spec_0_BA_2H,S=C(NC(=O)C1CCCCC1)Nc1cccc2ccccc12,2,0,-13.05698013,-6.570167542,-0.29237,0.00707,-7.955797018,0.192384598,-3.88170621,8.148181616,0.924601574,1.081546936,3.346185858,1.657114797,1.819480067,13.37104091,14.33855731,-1280.977233,-1280.688187,-1280.974418,7.865346324,-0.076600091,3.970973208,3.894373117,1.909625321,0.523662935
BOVYOD_spec_1_LA,Fc1c(F)c(F)c(NC(C[N@+]23[C@@H](C[C@@H]([C@H](C3)C=C)CC2)[C@H](O)c4ccnc5c4cccc5)=O)cc1,5,1,31.45761871,81.47829437,-0.41311,-0.1078,-11.24130145,-2.93338892,-7.087345187,8.307912534,3.023049508,0.330791804,0.060681422,1.897269642,1.793436934,13.61119576,14.31251418,-1659.213494,-1658.801425,-1659.326693,11.21297439,3.080303269,4.066335559,7.146638828,6.280156396,0.159231703
BOVZIY_spec_0_BA_2H,FC(F)c1nn(C)cc1C(=O)NC(=O)Nc1cc(cc(c1)C)C,2,0,-23.15484619,-54.7111702,-0.29519,0.00373,-8.032533166,0.101498522,-3.965517322,8.134031688,0.966637962,1.034513478,3.26944971,1.62977825,1.853486192,13.34370436,14.37256344,-1150.492064,-1150.202191,-1150.493725,7.887850152,0.045198135,3.921326008,3.966524144,2.006121622,0.498474265
BOZYOF_spec_0_BA_2H,O=C(OC(C)(C)C)[C@@H](NC(=O)[C@@H](C(F)(F)F)CNC(=O)NCC)C(C)C,2,0,27.7918148,12.82681179,-0.33981,0.06025,-9.246705834,1.63948685,-3.803609492,10.88619268,0.664485996,1.504922612,2.055277042,1.753252108,1.80044525,13.46717822,14.3195225,-1391.483969,-1391.145001,-1391.429949,9.223793835,-1.469959828,5.346876832,3.876917004,1.405538778,0.711470943
BOZZIA_spec_0_LB_E,N1[C@@]2(CCC1=O)C(C[C@H](CC2)C(C)(C)C)(C)C,8,0,54.62189484,71.9529953,-0.32537,0.08654,-8.853773218,2.354874556,-3.249449331,11.20864777,0.471016717,2.123066897,2.448209658,1.696657834,1.856895155,13.41058395,14.3759724,-717.940124,-717.614317,-717.856792,8.8656646,-2.267580385,5.566622492,3.299042108,0.9775837,1.022930313
BOZZOG_spec_0_LB_E,N1C(=O)CC[C@]21[C@@H](CCCC2)C(C)(C)C,8,0,53.15444565,48.710289,-0.3221,0.08736,-8.76479194,2.377187904,-3.193802018,11.14197984,0.457745009,2.184622399,2.537190936,1.63483086,1.832278369,13.34875698,14.35135561,-639.2961,-638.975008,-639.214265,8.737362849,-2.226844919,5.482103884,3.255258965,0.966482135,1.034680274
BOZZUM_spec_0_BA_2H,O(CC)[C@H]1OC/C(=C\c2ccc(cc2)NC(=O)N[C@H](C)c2c3c(ccc2)cccc3)/C1,2,0,-14.4994545,49.16120911,-0.27074,0.00855,-7.367214436,0.23265747,-3.567278483,7.599871906,0.837216464,1.194434226,3.93476844,1.793206193,1.929918352,13.50713231,14.4489956,-1342.874843,-1342.611303,-1342.870668,7.171292356,-0.113607595,3.642449976,3.528842381,1.709389097,0.585004316
BPITPP_spec_0_BB,Brc1ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,4,0,-59.0060463,27.08135414,-0.25768,0.01156,-7.011833552,0.314563784,-3.348634884,7.326397336,0.765270779,1.306727015,4.290149324,1.686877981,2.066320069,13.4008041,14.58539731,-3896.334697,-3896.089665,-3896.331044,6.667663765,-0.099403244,3.383533505,3.28413026,1.593823669,0.627421979
BUCGOY_spec_1_LB,P(=O)([C@@H](Cc1[n+]([O-])c(ccc1)CP(=O)(c1ccccc1)c1ccccc1)C(=O)N(CC)CC)(c1ccccc1)c1ccccc1,6,0,19.99461746,104.8446579,-0.29585,0.01064,-8.05049269,0.289529296,-3.880481697,8.340021986,0.902763699,1.107709582,3.251490186,1.935198832,2.404688007,13.64912495,14.92376525,-2526.087266,-2525.807085,-2526.085767,7.624117263,-0.040789889,3.832453576,3.791663687,1.875653969,0.53314738
BUCZEG_spec_2_BA_1H,c1(c2c(cccc2)cc2ccccc12)c1cc2c(cccc2)c(c2c3c(cc(c4c5ccccc5cc5c4cccc5)c2O)cccc3)c1O,1,0,20.04780197,138.0408325,-0.25738,-0.02607,-7.003670132,-0.709401198,-3.856535665,6.294268934,1.181461063,0.846409612,4.298312744,1.929916457,2.108320757,13.64384257,14.627398,-1997.697433,-1997.449671,-1997.733167,6.741950887,0.972372168,2.884789359,3.857161527,2.578644954,0.387800577
BUDCUA_spec_1_LB_E,C1(=O)[C@]2([C@@H]3C[C@H]([C@H]([C@H](C2)N3)CO)C[C@H](C)O)c2ccccc2N1,8,0,37.08511353,48.86129761,-0.30065,0.03624,-8.18110741,0.986141136,-3.597483137,9.167248546,0.705876188,1.416679039,3.120875466,1.693794037,1.834350654,13.40772015,14.3534279,-1035.64435,-1035.347359,-1035.613018,8.081540897,-0.852587585,4.467064241,3.614476656,1.462307322,0.683850778
BUDZIK_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1)Nc1sc2c(n1)cccc2,2,0,-49.01013947,-124.7724915,-0.29746,-0.0319,-8.094303044,-0.86804366,-4.481173352,7.226259384,1.38944048,0.719714169,3.207679832,1.579438678,1.747593154,13.29336479,14.2666704,-2073.77217,-2073.479946,-2073.810882,7.951824153,1.053407717,3.449208218,4.502615935,2.938870166,0.340266818
BUFCOV_spec_0_BA_2H,s1c(C(=O)NC(=S)Nc2ccc(Br)cc2)ccc1,2,0,14.32193279,-140.0280609,-0.29803,-0.02953,-8.109813542,-0.803552642,-4.456683092,7.3062609,1.359246847,0.735701541,3.192169334,1.518569626,3.093484974,13.23249574,15.61256222,-4018.079193,-4017.771535,-4018.113358,8.371804901,0.929677481,3.72106371,4.650741191,2.906345512,0.344074714
BUFLUK_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2ccccc2/N=C/c3c([N+]([O-])=O)cc([N+]([O-])=O)cc3,2,0,-57.22349167,-18.6317482,-0.29744,-0.07498,-8.093758816,-2.040310772,-5.067034794,6.053448044,2.120679109,0.471547061,3.20822406,1.727590212,1.88586232,13.44151633,14.40493957,-1743.866878,-1743.579455,-1743.948355,7.821182222,2.217103238,2.802039492,5.01914273,4.495260294,0.222456529
BUFVEE_spec_0_LB_E,O(C1=C/C(=C(\C#N)/C(=O)OCC)/C=C(OC)[C@]21/C(=C/C(=O)OCC)/NC(C2)(C)C)C,8,0,2.78061223,28.6088028,-0.28898,-0.02669,-7.863550372,-0.726272266,-4.294911319,7.137278106,1.292247756,0.773845414,3.438432504,1.808529348,2.32578458,13.52245546,14.84486183,-1416.12062,-1415.843592,-1416.159695,7.538319719,1.063285455,3.237517132,4.300802587,2.856649422,0.350060456
BUFVII_spec_0_LB_E,O=C(OCC)/C=C/1\NC(C[C@@]21C=CC(=O)C=C2)(C)C,8,0,0.742249072,-19.9045639,-0.29377,-0.00997,-7.993892978,-0.271297658,-4.132595318,7.72259532,1.105738638,0.904372847,3.308089898,1.624966381,2.211678743,13.3388925,14.73075599,-863.506147,-863.220409,-863.519075,7.775331013,0.351788979,3.711771017,4.063559996,2.224345167,0.449570514
BUFZEI_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)N[C@H](c2ccccc2)C,2,0,-19.09313393,-41.30910492,-0.30132,-0.0348,-8.199339048,-0.94695672,-4.573147884,7.252382328,1.44184908,0.693553864,3.102643828,1.619165745,2.692004925,13.33309186,15.21108217,-1293.490501,-1293.19153,-1293.525092,8.135419469,0.941269537,3.597074966,4.538344503,2.862961021,0.349288723
BUFZIM_spec_0_BA_2H,c1(ccccc1)[C@H](C)NC(=S)Nc1ccc(Cl)cc1,2,0,-27.2716732,-46.68859482,-0.29205,0.01604,-7.94708937,0.436470856,-3.755309257,8.383560226,0.841071528,1.18895952,3.354893506,1.568863297,2.68647918,13.28278941,15.20555643,-1548.577999,-1548.288453,-1548.567815,7.878952024,-0.277120898,4.078036461,3.800915563,1.771313138,0.564552918
BULFUM_spec_0_BA_2H,O(c1ccc(/C(=N\c2c(cccc2C(C)C)C(C)C)/NC(=O)Nc2ccc(Cl)cc2)cc1)C,2,0,7.54402256,65.26393127,-0.29143,0.00817,-7.930218302,0.222317138,-3.853950582,8.15253544,0.910939621,1.097767598,3.371764574,1.825195776,1.932074672,13.53912189,14.45115192,-1821.95439,-1821.669315,-1821.933501,7.757289855,-0.568418934,4.162854395,3.59443546,1.55181578,0.644406387
BULHOH_spec_0_BA_2H,c1(cc(NC(=O)Nc2cc(ccc2)C#N)ccc1)C#N,2,0,-40.99844742,-125.3456116,-0.31972,-0.00546,-8.700028808,-0.148574244,-4.424301526,8.551454564,1.144509618,0.87373665,2.601954068,1.53296138,1.675366447,13.24688749,14.19444369,-871.86045,-871.544493,-871.86473,8.59763231,0.116464792,4.240583759,4.357048551,2.238355985,0.446756462
BURAMD_spec_0_BA_2H,CNC(=S)NCCCCc1c[nH]cn1,2,0,40.58148956,-80.34181213,-0.27814,0.0716,-7.568578796,1.94833624,-2.810121278,9.516915036,0.414881375,2.410327529,3.73340408,1.496868881,3.562533651,13.210795,16.0816109,-969.845793,-969.560008,-969.776764,7.776609949,-1.878375731,4.82749284,2.949117109,0.90080835,1.110114043
BUTQOW_spec_0_BA_2H,S=C(NC(=O)c1occc1)NC1CCCCC1,2,0,37.23475266,-33.93399811,-0.29433,-0.00832,-8.009131362,-0.226398848,-4.117765105,7.782732514,1.089333947,0.917992139,3.292851514,1.57144116,3.105204141,13.28536728,15.62428139,-1125.134031,-1124.838676,-1125.145513,8.037023047,0.312441295,3.862290876,4.174732171,2.256224254,0.443218354
BUVLAG_spec_0_BA_2H,s1c(nc2c1cccc2)NC(=S)NC(=O)c1sccc1,2,0,14.10049248,-141.1381226,-0.29521,-0.03257,-8.033077394,-0.886275298,-4.459676346,7.146802096,1.391441434,0.718679188,3.268905482,1.547454172,1.730074644,13.26138029,14.24915189,-1934.934779,-1934.644694,-1934.972599,7.893618969,1.029135148,3.43224191,4.461377058,2.899545804,0.344881601
BUWWAS_spec_0_LB_E,[C@]1([C@]([C@@H](C)O)(C(=O)OC)NC(=O)C1)(O)C,8,0,18.69940376,-15.05473709,-0.34221,0.05703,-9.312013194,1.551866142,-3.880073526,10.86387934,0.692891098,1.44322824,1.989969682,1.508960906,1.621650673,13.22288702,14.14072792,-782.961086,-782.618664,-782.905451,9.317782011,-1.513906239,5.415844125,3.901937886,1.405609072,0.711435363
BUZKIS_spec_0_LB_E,O=C1NC[C@H](c2ccc(F)cc2)[C@]13N[C@H](c4ccccc4)[C@@H]([C@H]3c5ccccc5)[N+]([O-])=O,8,0,-26.03233719,69.30451965,-0.31675,-0.00181,-8.61921095,-0.049252634,-4.334231792,8.569958316,1.096012637,0.912398239,2.682771926,1.764589118,1.959740778,13.47851523,14.47881802,-1455.680397,-1455.372893,-1455.681543,8.367614346,0.031184264,4.168215041,4.199399305,2.115408436,0.472721949
BUZKOY_spec_1_LB_E,S(=O)(=O)([C@H]1[C@@H](N[C@@]2([C@@H]1S(=O)(=O)c1ccccc1)C(=O)NC[C@H]2c1ccccc1)c1ccccc1)c1ccccc1,8,0,-4.97269249,90.54035187,-0.31244,0.00573,-8.501929816,0.155921322,-4.173004247,8.657851138,1.005674744,0.994357277,2.80005306,1.856567554,1.996448001,13.57049367,14.51552525,-2480.247666,-2479.94767,-2480.242206,8.163311154,-0.148574244,4.155942699,4.007368455,1.932052858,0.517584183
CABZIS_spec_1_LB_C,P(C(C)C)(C1=CC(=CC2=C3N(C(=CC(=C3)C(C)(C)C)P(C(C)C)C(C)C)[C]N12)C(C)(C)C)C(C)C,7,0,57.14241409,109.8672791,-0.37442,-0.10873,-10.18849239,-2.958695522,-6.573593955,7.229796866,2.988475215,0.334618803,1.113490488,2.028440888,1.963053004,13.742367,14.48213025,-2004.153278,-2003.794467,-2004.274439,9.763749645,3.296960435,3.233394605,6.53035504,6.594545696,0.151640469
CACCEP_spec_0_BA_2H,S=C(Nc1ccccc1)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,2,0,-9.584775925,21.83543777,-0.29344,0.02344,-7.984913216,0.637835216,-3.673539,8.622748432,0.78251667,1.277928047,3.31706966,1.762847717,2.01576915,13.47677383,14.5348464,-1966.406868,-1966.119909,-1966.393286,7.808556133,-0.369585235,4.089070684,3.719485449,1.691652343,0.59113801
CACCIT_spec_0_BA_2H,S=C(Nc1ccccc1)N[C@H](C)P(=O)(Oc1ccccc1)Oc1ccccc1,2,0,-41.0245285,-2.667941093,-0.2935,0.02376,-7.9865459,0.646542864,-3.670001518,8.633088764,0.780074867,1.281928238,3.315436976,1.715100253,1.971853568,13.42902637,14.49093081,-1887.772503,-1887.484619,-1887.757512,7.833726678,-0.407926097,4.120826387,3.71290029,1.67267767,0.597843815
CACCOA_spec_0_LB_E,[C@@H]1(c2ccccc2)[C@@H](CO)N[C@]2([C@H]1C(=O)c1ccccc1)c1ccccc1NC2=O,8,0,-30.65512657,59.6775322,-0.30062,0.00241,-8.180291068,0.065579474,-4.057355797,8.245870542,0.998204858,1.001798371,3.121691808,1.746362104,1.856227311,13.46028822,14.37530456,-1301.15718,-1300.86329,-1301.16206,7.997158346,0.132791632,3.932183357,4.064974989,2.101125527,0.475935391
CACDIU_spec_0_LB_E,O=C(OC)[C@@H]1[C@@H](c2ccccc2)[C@]2(C(=O)c3c(OC2)cccc3)[C@@H](N1)c1ccc(OC)cc1,8,0,-21.70791245,72.64222717,-0.28896,-0.00099,-7.863006144,-0.026939286,-3.944972715,7.836066858,0.993024307,1.007024695,3.438976732,1.791376237,1.886960707,13.50530235,14.40603795,-1474.86366,-1474.581313,-1474.873177,7.683057156,0.258970894,3.712043131,3.971014025,2.124026019,0.470804026
CADRUX_spec_0_LB_E,FC(F)([C@@]1(NC(=O)C(=C)C1)c1ccccc1)F,8,0,-1.843395352,-104.5028763,-0.34554,0.01663,-9.402627156,0.452525582,-4.475050787,9.855152738,1.01602076,0.984231858,1.89935572,1.496762107,1.592003402,13.21068822,14.11108065,-892.889737,-892.540763,-892.873244,9.496071104,-0.44879762,4.972434362,4.523636742,2.057673152,0.485985833
CADSAE_spec_0_LB_E,FC([C@@]1(NC(=O)C(=C)C1)C)(F)F,8,0,37.11311722,-122.2864304,-0.34929,0.01795,-9.504669906,0.48844463,-4.508112638,9.993114536,1.016854129,0.983425224,1.79731297,1.387499383,1.62880487,13.1014255,14.14788212,-701.163115,-700.808505,-701.142448,9.649434554,-0.562378004,5.105906279,4.543528275,2.021546035,0.494670902
CAGGIB_spec_0_LB,n1(nnc2ccccc12)c1[n+](ccc(c1)C)[O-],6,0,-2.568968534,-138.0461884,-0.29913,-0.00445,-8.139746082,-0.12109073,-4.130418406,8.018655352,1.063791587,0.940033755,3.162236794,1.500397356,2.136402819,13.21432347,14.65548006,-757.445847,-757.153417,-757.453898,7.957429702,0.219078981,3.86917536,4.088254342,2.159868965,0.46299105
CAGMAB_spec_0_BB,O[C@@H]([C@H]1[N@@]2C[C@@H]([C@@H](CC2)C1)C#C)c1ccnc2ccc(cc12)OC,4,0,27.55420876,37.46551132,-0.29538,0.00353,-8.037703332,0.096056242,-3.970823545,8.133759574,0.969259017,1.031715962,3.264279544,1.693688296,1.82750217,13.40761441,14.34657942,-1035.280078,-1034.989349,-1035.281404,7.911143111,0.036082316,3.937530397,3.973612713,2.005012838,0.498749924
CAGPIL_spec_1_BA_2H,O=C(N[C@H]([C@H](NC(=O)Nc1ccccc1)c1ccc(cc1)Cl)c1ccc(Cl)cc1)c1ccccc1,2,0,-52.39282608,45.89320755,-0.2994,0.01309,-8.14709316,0.356197226,-3.895447967,8.503290386,0.892273119,1.120733079,3.154889716,1.786191254,1.919274379,13.50011737,14.43835162,-2316.055176,-2315.760267,-2316.04758,8.024886763,-0.206697794,4.115792278,3.909094484,1.856388594,0.538680319
CAGPUY_spec_1_BB,Cc1cc(c2cc(C)cc(P(C)(C)=Nc3ccc(C(C)C)cc3)c2[nH]4)c4c(P(C)(C)=Nc5ccc(C(C)C)cc5)c1,4,0,44.01872253,108.5778122,-0.24676,0.00511,-6.714685064,0.139050254,-3.287817405,6.853735318,0.78860233,1.26806625,4.587297812,1.951442515,2.065759117,13.66536863,14.58483636,-2246.065591,-2245.824365,-2246.071871,6.564097176,0.170887592,3.196604792,3.367492384,1.773757736,0.563774849
CAGQOT_spec_0_BB,CC(C)c1ccc(N=P2(CCCC2)c3cc(C)cc4c3[nH]c5c(P6(CCCC6)=Nc7ccc(C(C)C)cc7)cc(C)cc54)cc1,4,0,46.36543274,112.0602112,-0.24578,0.00534,-6.688017892,0.145308876,-3.271354508,6.833326768,0.783056385,1.277047246,4.613964984,1.9884113,2.212337037,13.70233741,14.73141428,-2400.901865,-2400.667711,-2400.90866,6.371658156,0.184901463,3.093378346,3.278279809,1.737116722,0.575666555
CAJVAN_spec_1_LB_E,FC(c1ccccc1)(c2ccccc2)[C@H]3N/C(CC3)=[N+]([H])/Nc4c(F)c(F)c(F)c(F)c4F,8,1,-46.1387558,18.52408028,-0.42012,-0.10343,-11.43205337,-2.814475102,-7.123264235,8.617578266,2.944034379,0.339669946,-0.130070492,2.139887116,1.695419309,13.85381323,14.21449655,-1650.447597,-1650.031517,-1650.559123,11.32211931,3.034778596,4.143670358,7.178448954,6.217933008,0.160825149
CAJVUF_spec_0_LB_E,N1[C@@H]2C(C[C@@]1(C)c1c([nH]cc1)C2)(C)C,8,0,39.86529541,-19.99080086,-0.27258,0.09714,-7.417283412,2.643315396,-2.386984008,10.06059881,0.283168664,3.531464197,3.884699464,1.547604865,2.050734097,13.26153098,14.56981134,-577.650537,-577.380427,-577.559215,7.350071254,-2.484999471,4.917535362,2.432535892,0.60164599,1.662106981
CALLEG_spec_2_LB_C,N1(Cc2c(=O)[nH]c(nc2)C)[C]SC(=C1C)CCO,7,0,25.25550461,-65.4464035,-0.44312,-0.1342,-12.05791557,-3.65176988,-7.854842724,8.406145688,3.66984802,0.272490848,-0.755932692,2.345477515,1.505682409,14.05940363,14.02475965,-1179.66423,-1179.22354,-1179.802498,11.99179187,3.762465855,4.114663005,7.877128861,7.540004978,0.132625907
CAMPAK_spec_0_LB_E,N1[C@@]2(C(=O)Nc3c2cccc3)[C@@H]([C@@H](c2cc(Cl)c(Cl)cc2)[C@@H]1c1ccccc1)C(=O)c1occc1,8,0,-33.90477753,60.85129166,-0.30735,-0.00741,-8.36342379,-0.201636474,-4.282530132,8.161787316,1.12353236,0.89005002,2.938559086,1.774235015,1.862203789,13.48816113,14.38128103,-2334.674101,-2334.373721,-2334.689477,8.173760332,0.418402486,3.877678923,4.296081409,2.379814812,0.420200763
CANNEK_spec_0_LB_E,N1(c2ccccc2[C@@H]2[C@@H]3N[C@H](C[C@H]12)CC3)c1ccccc1,8,0,-10.98736668,9.377082825,-0.25743,0.04343,-7.005030702,1.181791102,-2.9116198,8.186821804,0.517754634,1.931416802,4.296952174,1.6345117,2.153153739,13.34843781,14.67223098,-845.596641,-845.348515,-845.557866,6.751855836,-1.055122035,3.903488936,2.848366901,1.039223389,0.962257019
CANXOG_spec_1_BA_1H,c1(c(cc2ccccc2c1c1c(c(cc2ccccc12)C(=O)NO)O)C(=O)NO)O,1,0,-76.40081024,12.20638847,-0.28561,-0.018,-7.771847954,-0.4898052,-4.130826577,7.282042754,1.171630598,0.853511339,3.530134922,1.706163282,1.792399235,13.4200894,14.31147648,-1408.841083,-1408.559364,-1408.862846,7.665968397,0.592201698,3.536883349,4.129085047,2.410221323,0.414899657
CAPFAC_spec_0_BA_2H,N(c1ccc(cc1)NC(=O)C)C(=S)NC(=O)c1ccc(cc1)C(C)(C)C,2,0,2.710205078,17.43221092,-0.2798,-0.01262,-7.61374972,-0.343407868,-3.978578794,7.270341852,1.088606942,0.918605202,3.688233156,1.728372483,3.56939256,13.4422986,16.08846981,-1488.996723,-1488.699401,-1489.017269,8.090547871,0.559085424,3.765731223,4.324816648,2.4834538,0.40266503
CAPJEL_spec_1_BA_2H,CC(C)(C)[C@@H](C(N[C@@H](C(C)(C)C)C[NH+]1CCCC1)=O)NC([C@@H](NC(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)=S)C(C)(C)C)=O,2,1,65.58916473,111.8991089,-0.41267,-0.08662,-11.22932844,-2.357051468,-6.793189953,8.87227697,2.60065313,0.384518792,0.072654438,2.053580188,1.969414743,13.7675063,14.48849199,-2631.830027,-2631.426221,-2631.927842,10.98812659,2.661683091,4.163221749,6.82490484,5.594144257,0.178758351
CAPPOB_spec_0_LB_E,Brc1cccc([C@H]2[C@]3(N[C@@H](C2(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)CCOC3=O)c1,8,0,-10.82157516,74.09601593,-0.31746,0.02682,-8.638531044,0.729809748,-3.954360648,9.368340792,0.834564438,1.198229825,2.663451832,1.79327646,1.85204308,13.50720257,14.37112033,-6622.37145,-6622.059625,-6622.353927,8.485194805,-0.476825362,4.481010084,4.004184721,1.78904923,0.558956111
CAPPUH_spec_0_LB_E,Brc1cc([C@@H]2C(C(OCC)=O)([C@@H](c3cc([N+]([O-])=O)ccc3)N[C@@]24C(OCC4)=O)C(OCC)=O)ccc1,8,0,-10.41944313,74.32494354,-0.32763,-0.028,-8.915270982,-0.7619192,-4.838595091,8.153351782,1.435728709,0.696510416,2.386711894,1.823369207,1.866994359,13.53729532,14.3860716,-4253.278477,-4252.954784,-4253.30628,8.8081397,0.756558554,4.025790573,4.782349127,2.840543088,0.352045355
CAQBAZ_spec_0_BA_2H,S=C(NCCCC)N/C(c1ccccc1)=N/c2cc([N+]([O-])=O)ccc2Cl,2,0,-9.848340988,-13.10729027,-0.29946,-0.03694,-8.148725844,-1.005189116,-4.57695748,7.143536728,1.466258282,0.682008083,3.153257032,1.701697274,2.747471161,13.41562339,15.26654841,-1925.19933,-1924.902474,-1925.238053,8.077867359,1.053707042,3.512080158,4.5657872,2.967815628,0.336948155
CAQBED_spec_0_BA_2H,S=C(NCC(C)C)N/C(c1ccccc1)=N/c2c(Cl)ccc([N+]([O-])=O)c2,2,0,-9.988605499,-13.07309628,-0.29965,-0.03707,-8.15389601,-1.008726598,-4.581311304,7.145169412,1.46871348,0.680867993,3.148086866,1.701657687,2.768711094,13.4155838,15.28778834,-1925.20226,-1924.905439,-1925.241219,8.076914959,1.060128933,3.508393013,4.568521946,2.974494689,0.336191557
CARMIU_spec_0_BA_2H,C(=S)(NC(=O)C(C)(C)C)NCC(=O)O,2,0,41.72710037,-86.40778351,-0.30365,0.02093,-8.26274161,0.569534602,-3.846603504,8.832276212,0.83762997,1.19384458,3.039241266,1.495504644,2.970764443,13.20943076,15.48984169,-1046.772236,-1046.46323,-1046.754593,8.408485868,-0.48009073,4.444288299,3.964197569,1.76798413,0.565615937
CAVFEM_spec_0_LB_E,O=C(OC)[C@@]1(NC(=O)[C@H]([C@]1(O)COC)C)CO,8,0,17.8691082,-13.91785336,-0.33156,0.05517,-9.022211784,1.501252938,-3.760479423,10.52346472,0.671889243,1.488340542,2.279771092,1.558813092,1.741012806,13.27273921,14.26009005,-897.485788,-897.153491,-897.433093,9.042266586,-1.433904723,5.238085654,3.804180931,1.381400908,0.723902811
CAVFIQ_spec_0_LB_E,C(OCc1ccccc1)[C@]1(O)[C@](NC(=O)[C@H]1C)(COC(=O)C)C(=O)OC,8,0,12.86880112,3.539594412,-0.33199,0.03302,-9.033912686,0.898520428,-4.067696129,9.932433114,0.832935476,1.200573189,2.26807019,1.718700897,1.95477249,13.43262701,14.47384974,-1281.209989,-1280.87727,-1281.17884,9.053749797,-0.847607899,4.950678848,4.103070949,1.700291185,0.588134555
CAYYIL_spec_0_BA_2H,n1([C@H]2[C@@H](CCCC2)NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(ccc1c1ccccc1)C,2,0,64.17642975,112.0925903,-0.26388,0.03524,-7.180544232,0.958929736,-3.110807248,8.139473968,0.594456213,1.682209688,4.121438644,1.954462895,2.201581379,13.66838901,14.72065862,-1942.125486,-1941.872966,-1942.09921,6.871422728,-0.715006746,3.793214737,3.078207991,1.248988667,0.800647777
CEBHOI_spec_0_LB_E,N1(C[C@H]([C@@H]2CC[C@H]1C2)NC(=O)[C@H]1NCCC1)[C@H](c1ccccc1)C,8,0,43.10042191,51.09641647,-0.29478,0.05382,-8.021376492,1.464517548,-3.278429472,9.48589404,0.56653067,1.765129505,3.280606384,1.74235979,2.305238109,13.4562859,14.82431536,-1019.148131,-1018.863591,-1019.097752,7.742731756,-1.370883121,4.556807438,3.185924318,1.113730819,0.897883028
CEFTUD_spec_1_BA_1H,Oc1c(c2nc3ccccc3cc2)cc2c(cccc2)c1c1c2ccccc2ccc1O,1,0,-70.48079681,34.04358673,-0.26711,-0.02038,-7.268437054,-0.554568332,-3.911502693,6.713868722,1.139421543,0.877638312,4.033545822,1.753149553,1.922563428,13.46707567,14.44164067,-1321.785504,-1321.530677,-1321.814679,6.934199428,0.793892595,3.070153417,3.864046011,2.43161327,0.411249606
CEGBAT_spec_0_BA_2H,O=C(OC[C@H](NC(=O)Nc1ccccc1)CC)Nc1ccccc1,2,0,-17.98803329,-13.71992588,-0.29501,0.04859,-8.027635114,1.322201926,-3.352716594,9.34983704,0.601117886,1.663567201,3.274347762,1.672709242,1.869011287,13.38663536,14.38808853,-1088.603855,-1088.310938,-1088.556914,7.970681654,-1.277330327,4.624005991,3.346675663,1.21109683,0.82569781
CEJDIH_spec_0_BA_2H,Fc1c(NC(=O)Nc2ccccc2)c(F)c(F)c(F)c1F,2,0,0.503056049,-148.6138763,-0.30715,0.02297,-8.35798151,0.625045858,-3.866467826,8.983027368,0.832101074,1.201777081,2.944001366,1.499551003,1.694636041,13.21347712,14.21371329,-1183.616915,-1183.311551,-1183.571471,8.30938195,-1.236594862,4.772988406,3.536393544,1.310089009,0.763306915
CEJJIM_spec_0_BA_2H,S=C(Nc1n[nH]cn1)Nc1ccccc1,2,0,9.204537392,-133.3158569,-0.28846,0.0203,-7.849400444,0.55239142,-3.648504512,8.401791864,0.792187273,1.262327778,3.452582432,1.437283712,2.289644108,13.15120983,14.80872135,-1020.357122,-1020.070223,-1020.305307,7.806923449,-1.409958691,4.60844107,3.198482379,1.109951215,0.900940498
CEJTEQ_spec_0_BA_2H,CN(c1ccc(cc1)NC(=O)NC(=O)CS)C,2,0,11.8259182,-92.71192169,-0.25542,0.02459,-6.950335788,0.669128326,-3.140603731,7.619464114,0.647249705,1.544998774,4.351647088,1.539154423,1.984080716,13.25308054,14.50315796,-1141.181633,-1140.930353,-1141.127557,6.837680592,-1.471483666,4.154582129,2.683098463,0.866394879,1.154208115
CEKGAB_spec_0_BA_2H,c1(ncccc1)CNC(=S)Nc1c2c(cccc2)cc2c1cccc2,2,0,-53.33952332,-16.35396957,-0.27273,-0.02757,-7.421365122,-0.750218298,-4.08579171,6.671146824,1.251186216,0.799241542,3.880617754,1.675330912,3.795016638,13.38925703,16.31409388,-1372.965196,-1372.678403,-1372.999416,7.80403904,0.931174108,3.436432466,4.367606574,2.775551007,0.360288821
CEKJOR_spec_1_LB_C,S1[C]N(Cc2c(nc(nc2)C)N)C(=C1CCO)C,7,0,25.62377548,-63.94483185,-0.44205,-0.14773,-12.02879937,-4.019940122,-8.024369746,8.008859248,4.019955141,0.248758995,-0.726816494,2.584353147,1.521847303,14.29827926,14.04092455,-1159.768027,-1159.328492,-1159.920522,11.9603627,4.149602443,3.905380128,8.054982571,8.306841088,0.120382705
CENBUT_spec_0_LB_E,N1C(=O)[C@H]([C@@](O)(C1(C(=O)OC)C(=O)OC)C)CCOCc1ccccc1,8,0,13.15577412,2.531192541,-0.33029,0.04434,-8.987653306,1.206553476,-3.890549915,10.19420678,0.742401001,1.346980942,2.31432957,1.71633509,1.807911421,13.4302612,14.32698867,-1281.192851,-1280.862563,-1281.149223,8.987598883,-1.187178959,5.087388921,3.900209962,1.495033895,0.668881156
CENMIS_spec_0_LB_E,[C@H]1([C@@H](C=C[C@@H]2C[C@@H](C[C@@H]([C@@H]12)C)C)/C(=C/C)/C)/C(=C\1/C(=O)N[C@@H](C1=O)C[C@](C)(C(=O)O)O)/O,8,0,45.33629608,89.72090912,-0.31066,0.00737,-8.453493524,0.200548018,-4.126472753,8.654041542,0.983804925,1.016461673,2.848489352,1.851378561,1.974254988,13.56530468,14.49333223,-1479.990474,-1479.686672,-1479.995709,8.266877743,0.142451679,4.062213032,4.204664711,2.176055907,0.459547016
CEPHUB_spec_2_LA,O=C(N(CC)CC)C[N@@+]12[C@@H]([C@H](c3ccnc4c3cccc4)O)C[C@H](CC2)[C@@H](C=C)C1,5,1,44.8972435,86.20308685,-0.39893,-0.09533,-10.8554438,-2.594062762,-6.724753282,8.26138104,2.736970156,0.365367521,0.446539074,1.895141477,1.81777567,13.60906759,14.33685292,-1287.688567,-1287.26722,-1287.789879,11.46544176,2.756841357,4.354300199,7.111141556,5.806711976,0.1722145
CEQKAN_spec_1_BA_2H,O=C(NCc1cnccc1)NCc1cnccc1,2,0,-22.4415493,-84.25159454,-0.32845,0.0314,-8.93758433,0.85443796,-4.041573185,9.79202229,0.834062328,1.198951166,2.364398546,1.543795372,1.646166889,13.25772149,14.16524413,-798.083955,-797.756285,-798.050985,8.916359438,-0.897159858,4.906759648,4.00959979,1.638239045,0.610411529
CEQXAA_spec_0_LB_E,[C@]12([C@H]([C@@H]([C@@H](C(=O)OC)N2)C)C(=O)Oc2c1cccc2)c1ccccc1,8,0,-25.31185532,21.02669144,-0.31813,0.02445,-8.656762682,0.66531873,-3.995721976,9.322081412,0.856342774,1.167756686,2.645220194,1.671846181,1.774190723,13.3857723,14.29326797,-1129.295844,-1128.983771,-1129.276191,8.491943232,-0.534785644,4.513364438,3.978578794,1.753579778,0.570262051
CERHUF_spec_0_LB_E,Brc1ccc([C@H]2[C@@H](N[C@H](c3c(O)cccc3)[C@@H]2[N+]([O-])=O)C(OC)=O)cc1,8,0,-33.22549438,-3.285753727,-0.29773,-0.00558,-8.101650122,-0.151839612,-4.126744867,7.94981051,1.071096171,0.933622981,3.200332754,1.672263645,1.844672722,13.38618976,14.36374997,-3755.973474,-3755.678366,-3755.977022,8.030301831,0.096546047,3.966877892,4.063423939,2.081159864,0.48050129
CERMUI_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1,2,0,-57.31628418,-132.4096375,-0.30481,-0.02979,-8.294306834,-0.810627606,-4.55246722,7.483679228,1.384677052,0.722190057,3.007676042,1.551528373,1.773916646,13.26545449,14.29299389,-2962.123304,-2961.823712,-2962.160032,8.152317749,0.999420299,3.576448725,4.575869024,2.927286107,0.341613345
CERQOG_spec_0_BA_1H,OC(C)([C@@H]1OC(C)(O[C@H]1C(C)(O)C)C)C,1,0,22.12254715,-0.3753618,-0.3383,0.09083,-9.20561662,2.471611462,-3.367002579,11.67722808,0.485419411,2.060074188,2.096366256,1.61751711,1.65883734,13.33144322,14.17791459,-733.39619,-733.059439,-733.313388,9.163466161,-2.253158343,5.708312252,3.455153909,1.04567585,0.956319303
CERQUM_spec_0_BA_2H,S=C(Nc1ncccc1)NC(=O)C1CC1,2,0,11.51068878,-123.2049408,-0.30571,-0.00155,-8.318797094,-0.04217767,-4.180487382,8.276619424,1.055773732,0.947172647,2.983185782,1.484265255,2.895788988,13.19819137,15.41486623,-1025.396097,-1025.089184,-1025.402165,8.351532408,0.165118775,4.093206817,4.258325592,2.215052605,0.451456547
CERVEB_spec_0_BA_1H,c1(c(c(cc2ccccc12)P(=O)(c1ccccc1)c1ccccc1)O)c1c(c(cc2ccccc12)P(=O)(c1ccccc1)c1ccccc1)O,1,0,-15.63567257,111.7784805,-0.29368,-0.00375,-7.991443952,-0.10204275,-4.046743351,7.889401202,1.037856444,0.963524393,3.310538924,1.934517353,1.986995275,13.64844347,14.50607252,-2679.735561,-2679.454577,-2679.747766,7.645968018,0.332115137,3.65692644,3.989041577,2.175659391,0.459630769
CETNIB_spec_0_LB_E,O=C([C@]1(N[C@H]2c3ccccc3SC[C@@H]2[C@H]1C(=O)OC)C)OCC,8,0,8.379173279,-0.291212112,-0.2819,0.05265,-7.67089366,1.43268021,-3.119106725,9.10357387,0.534341068,1.871463866,3.631089216,1.664409331,2.171390294,13.37833545,14.69046754,-1414.398519,-1414.118995,-1414.351358,7.606239374,-1.283316835,4.444778104,3.161461269,1.124334795,0.889414794
CEWJOD_spec_1_LB,[O-][n+]1cccc2c1c([N+]#N)ccc2,6,1,27.69079018,-135.3668671,-0.45571,-0.22319,-12.40050709,-6.073312366,-9.23690973,6.327194728,6.742364115,0.148315929,-1.098524218,2.823879824,1.229957861,14.53780594,13.74903511,-585.693649,-585.241849,-585.91554,12.29411052,6.037964757,3.128072881,9.166037639,13.42939394,0.074463524
CEZDAO_spec_1_LB_C,FC[C@H]1N2[C]N(c3ccccc3)N=C2CC1,7,0,-17.44597435,-91.97392273,-0.45521,-0.1346,-12.38690139,-3.66265444,-8.024777917,8.724246954,3.690694507,0.270951713,-1.084918518,2.279700589,1.431172432,13.9936267,13.95024968,-728.996543,-728.54256,-729.136124,12.35351301,3.798194423,4.277659291,8.075853715,7.623259449,0.131177485
CIBQIN_spec_0_BA_2H,O=C(NC1=C(NC2CCCCC2)C(=O)C1=O)NCCCC,2,0,49.93501282,-1.463337779,-0.2846,0.02229,-7.74436444,0.606542106,-3.568911167,8.350906546,0.762619414,1.311270053,3.557618436,1.669208057,1.898320189,13.38313417,14.41739744,-975.469818,-975.189678,-975.450841,7.623001596,-0.516390738,4.069696167,3.553305429,1.551218931,0.64465433
CIBQOV_spec_1_BA_1H,P(c1c([C@@H](/N=C/c2cc3ccccc3c(c2O)c2c(O)c(cc3c2cccc3)/C=N/[C@@H](C)c2ccccc2P(c2ccccc2)c2ccccc2)C)cccc1)(c1ccccc1)c1ccccc1,1,0,34.31166077,135.5804596,-0.26239,-0.00077,-7.139999246,-0.020952778,-3.580476012,7.119046468,0.900388032,1.110632266,4.16198363,,,,,-3335.455605,,-3335.46403,,,,,,
CIDGIH_spec_0_BA_2H,n1c2c(ccc1)cccc2NC(=O)Nc1nc2c(cc1)cccc2,2,0,-65.50347137,-33.36856842,-0.28104,-0.00527,-7.647491856,-0.143404078,-3.895447967,7.504087778,1.011083246,0.989038245,3.65449102,1.622522002,1.862733843,13.33644812,14.38181109,-1026.762915,-1026.488899,-1026.771617,7.456358982,0.236793603,3.60978269,3.846576293,2.049451511,0.487935428
CIDNAH_spec_0_BB,O=C(Nc1ccccc1)N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-60.43989182,29.09129524,-0.27162,0.01525,-7.391160468,0.41497385,-3.488093309,7.806134318,0.779309863,1.283186634,3.910822408,1.721834968,2.016018603,13.43576108,14.53509585,-1491.457541,-1491.192648,-1491.449976,7.20810938,-0.205854241,3.706981811,3.501127569,1.653352361,0.604831749
CIDPUD_spec_0_LB_E,C1(=O)c2ccccc2C(=O)C21[C@@H](c1ccccc1)[C@H](C(=O)OCC)N[C@]2(C(=O)OC)CC(=O)OC,8,0,-8.78933239,68.99539948,-0.31969,-0.0283,-8.699212466,-0.77008262,-4.734647543,7.929129846,1.413578021,0.707424695,2.60277041,1.810218349,1.990850068,13.52414446,14.50992731,-1662.50243,-1662.192033,-1662.538726,8.446336926,0.987664974,3.729335976,4.71700095,2.983117921,0.335219735
CIDQEO_spec_0_LB_E,[C@]1(C(=O)OC)(CC(=O)OC)C2(C(=O)c3ccccc3C2=O)[C@@H]([C@H](N1)C(=O)OCC)c1cc(ccc1)F,8,0,-8.881678581,68.50741577,-0.31281,-0.03237,-8.511998034,-0.880833018,-4.696415526,7.631165016,1.445147546,0.691970867,2.789984842,1.810915366,2.205917281,13.52484148,14.72499453,-1761.757203,-1761.454773,-1761.797446,8.229543702,1.09506837,3.567237666,4.662306036,3.046768902,0.328216557
CIGDAZ_spec_0_BA_2H,N(C(=S)NCc1occc1)C(=O)c1ccccc1,2,0,-35.64884567,-114.6207123,-0.29868,-0.00783,-8.127500952,-0.213065262,-4.170283107,7.91443569,1.098705067,0.910162363,3.174481924,1.535514976,2.913579637,13.24944109,15.43265688,-1160.797766,-1160.49668,-1160.809279,8.19297158,0.313284848,3.939843366,4.253128214,2.29566228,0.435604143
CIGSES_spec_0_BA_2H,O=C(Nc1nc2ccccc2cc1)Nc1cccc2cc[nH]c12,2,0,-64.7492218,-34.68309021,-0.26162,-0.01271,-7.119046468,-0.345856894,-3.732451681,6.773189574,1.028407326,0.97237736,4.182936408,1.612865956,1.945595635,13.32679207,14.46467288,-988.659045,-988.400917,-988.676285,7.024024259,0.469124536,3.277449862,3.746574398,2.14142402,0.466978978
CIJFOS_spec_0_BA_2H,c1c(NC(=O)Nc2c3c(ccc2)cc[nH]3)nc2ccccc2c1,2,0,-64.51731873,-34.65224838,-0.26162,-0.01271,-7.119046468,-0.345856894,-3.732451681,6.773189574,1.028407326,0.97237736,4.182936408,1.612865866,1.945587513,13.32679198,14.46466476,-988.659045,-988.400911,-988.676286,7.024187528,0.469151747,3.27751789,3.746669637,2.141488444,0.466964929
CIJGAF_spec_0_BB,CC(C)(C)N=P(c1ccccc1)(c2ccccc2)c3c([Si](C)(C)C)cccc3,4,0,7.672751904,61.39461517,-0.28348,0.02547,-7.713887672,0.693074358,-3.510406657,8.40696203,0.732901781,1.364439309,3.588095204,1.795069601,2.621029665,13.50899572,15.14010691,-1657.621362,-1657.359071,-1657.602969,7.137305317,-0.50049928,3.818902299,3.318403019,1.44174919,0.693601915
CIJGEJ_spec_0_BB,CC(C)(C)N=P(c1ccccc1)(c2ccccc2)c3c([SiH](c4ccccc4)c5ccccc5)cccc3,4,0,6.346966267,96.47805786,-0.28471,0.01578,-7.747357694,0.429395892,-3.658980901,8.176753586,0.818670949,1.221491982,3.554625182,1.867839932,2.614769117,13.58176605,15.13384636,-2001.754296,-2001.492948,-2001.749126,7.111644967,-0.140682938,3.626163953,3.485481015,1.67512805,0.596969288
CIKHOV_spec_0_LB_E,N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)OC(C)(C)C)c1ccccc1)C(=O)[C@H]1[C@H](N[C@H](C1)C(=O)OC)c1ccccc1,8,0,32.23095703,110.3108978,-0.30456,0.04098,-8.287503984,1.115123172,-3.586190406,9.402627156,0.683891928,1.462219335,3.014478892,1.889284089,2.203841236,13.6032102,14.72291848,-1801.131357,-1800.833812,-1801.09829,8.096616013,-0.899799364,4.498207688,3.598408325,1.439300202,0.694782088
CIKSEW_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1sccn1,2,0,25.60526657,-132.0983582,-0.29952,-0.02398,-8.150358528,-0.652529372,-4.40144395,7.497829156,1.291887855,0.774060996,3.151624348,1.456777781,3.018245721,13.1707039,15.53732297,-1458.302859,-1457.992307,-1458.330707,8.450554693,0.757783067,3.846385813,4.60416888,2.755622045,0.362894469
CIKSIA_spec_0_BA_2H,S(=O)(=O)(N)c1ccc(NC(=S)NC(=O)c2sccc2)cc1,2,0,-12.5002203,-128.3836365,-0.31319,-0.03604,-8.522338366,-0.980698856,-4.751518611,7.54163951,1.49681837,0.66808373,2.77964451,1.589189247,1.845324892,13.30311536,14.36440214,-2048.482921,-2048.175892,-2048.523684,8.354688931,1.109218298,3.622735316,4.731953614,3.090397594,0.32358296
CIKVAW_spec_0,O=C(NCS(=O)(O)=O)Nc1ccc(C(F)(F)F)cc1,2,0,18.242136,-126.4069595,-0.33509,0.00649,-9.118268026,0.176601986,-4.47083302,9.294870012,1.075235472,0.930028841,2.18371485,1.518749118,1.60767981,13.23267523,14.12675706,-1456.653687,-1456.321137,-1456.633049,9.04915107,-0.561588873,4.805369972,4.243781098,1.873911699,0.533643074
CIKVEA_spec_0,O=C(NCC(=O)O)Nc1ccc(C(=O)O)cc1,2,0,19.76988792,-120.3943558,-0.30721,0.01112,-8.359614194,0.302590768,-4.028511713,8.662204962,0.936765332,1.067503211,2.942368682,1.484073305,1.706228865,13.19799942,14.22530611,-872.842025,-872.537441,-872.832066,8.288157058,-0.270998333,4.279577695,4.008579363,1.877370812,0.532659821
CIKVOK_spec_1_BA_2H,FC(F)(F)c1ccc(NC(=S)NCC(=O)O)cc1,2,0,16.78208733,-127.5875854,-0.30406,0.01159,-8.273898284,0.315380126,-3.979259079,8.58927841,0.921759784,1.084881352,3.028084592,1.480294572,2.692426613,13.19422069,15.21150386,-1344.294138,-1343.988692,-1344.285998,8.311613284,-0.221500796,4.26655704,4.045056244,1.917527396,0.521504935
CIKWAX_spec_1_BA_2H,O=C(NCC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)cc1,2,0,22.9562149,-42.55489731,-0.30834,0.03291,-8.390363076,0.895527174,-3.747417951,9.28589025,0.756154818,1.322480498,2.9116198,1.624796187,1.798922618,13.3387223,14.31799986,-1178.608003,-1178.302502,-1178.567536,8.313109911,-1.101163724,4.707136817,3.605973094,1.381205015,0.72400548
CILGOW_spec_1_BB,Cc1cc(C)c(N2C([H])=[N+]3C(C=CC=C3N=P(c4ccccc4)(c5ccccc5)c6ccccc6)=C2)c(C)c1,4,1,-18.57525635,93.3279953,-0.36065,-0.08551,-9.81379141,-2.326846814,-6.070319112,7.486944596,2.460868626,0.406360579,1.488191466,1.911384607,1.892328036,13.62531072,14.41140528,-1819.762803,-1819.416264,-1819.858573,9.429811345,2.606035778,3.411887783,6.017923561,5.30723844,0.188421909
CIMKUG_spec_0_BA_2H,c1(ccc(cc1)Cl)S(=O)(=O)NC(=O)NC1CCCCC1,2,0,36.71086884,-33.23975754,-0.33797,0.00843,-9.196636858,0.229392102,-4.483622378,9.42602896,1.066348815,0.937779445,2.105346018,1.609942669,1.661757497,13.32386878,14.18083474,-1699.289229,-1698.951996,-1699.284921,9.176582056,-0.117226711,4.646904384,4.529677672,2.20770411,0.452959251
CINXIJ_spec_0_BA_2H,c1(cccc2ccccc12)C(=O)NC(=S)NCCCC,2,0,-16.40664673,-25.8326416,-0.29743,-0.01485,-8.093486702,-0.40408929,-4.248787996,7.689397412,1.173837069,0.851906987,3.208496174,1.628380335,3.019161028,13.34230645,15.53823827,-1203.547408,-1203.248847,-1203.567336,8.124262795,0.542268779,3.790997008,4.333265787,2.476550673,0.403787417
CIPYOR_spec_1_BA_2H,O=C1C(=C(C1=O)Nc1ccc(cc1)C(F)(F)F)NCc1c2ccccc2cc2c1cccc2,2,0,-64.2543869,21.57746124,-0.27927,-0.0315,-7.599327678,-0.8571591,-4.228243389,6.742168578,1.32583767,0.754240148,3.702655198,1.746678765,1.895779251,13.46060488,14.4148565,-1560.55573,-1560.282274,-1560.593891,7.441120598,1.038414235,3.201353182,4.239767417,2.807504629,0.356188193
CIPYUX_spec_1_BA_2H,O=C(C1=O)C(Nc2ccc([N+]([O-])=O)cc2)=C1NCc3c4ccccc4cc5ccccc35,2,0,-64.62774658,20.64745522,-0.28249,-0.03484,-7.686948386,-0.948045176,-4.317496781,6.73890321,1.383072132,0.723028089,3.61503449,1.741271232,1.892255658,13.45519735,14.4113329,-1427.974364,-1427.698122,-1428.015336,7.516931559,1.114905481,3.201013039,4.31591852,2.909571508,0.34369322
CISQED_spec_0_LB_E,P(=O)(OCC)([C@@H]1N[C@@H]([C@H](C(=O)OC)C1)c1ccccc1)OCC,8,0,9.965682983,-1.33469975,-0.31155,0.05269,-8.47771167,1.433768666,-3.521971502,9.911480336,0.62575331,1.598073847,2.824271206,1.690525645,1.890329249,13.40445176,14.40940649,-1396.569632,-1396.263304,-1396.520732,8.335613739,-1.33063746,4.8331256,3.50248814,1.269098321,0.787961014
CIVRUV_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1ncc[nH]1,2,0,7.564604759,-134.0323944,-0.28321,0.04093,-7.706540594,1.113762602,-3.296388996,8.820303196,0.615975447,1.623441331,3.595442282,1.438918867,1.742224508,13.15284498,14.26130175,-681.373189,-681.087341,-681.326579,7.778324267,-1.268323354,4.523323811,3.255000457,1.171155152,0.853857833
CIWHIA_spec_0_BA_1H,C1(C)(C)O[C@H]([C@H]([C@@H](O)CC)O1)[C@H](CC)O,1,0,21.98353577,-0.914252818,-0.33762,0.10249,-9.187112868,2.788896386,-3.199108241,11.97600925,0.427283134,2.340368529,2.114870008,1.606157277,1.671779029,13.32008339,14.19085628,-733.380162,-733.044795,-733.281807,9.125805584,-2.676377247,5.901091415,3.224714168,0.881089678,1.134958251
CIWMEC_spec_0_BA_2H,C1(=NN([C@H](C1)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)NC(=O)NCCCC)c1ccc(C)cc1C,2,0,19.83129311,87.46611023,-0.27044,-0.003,-7.359051016,-0.0816342,-3.720342608,7.277416816,0.950952067,1.051577714,3.94293186,1.874644247,2.13096309,13.58857036,14.65004034,-1968.539171,-1968.284888,-1968.553925,6.919396426,0.401476996,3.258959715,3.660436711,2.055686183,0.486455573
CIXKUR_spec_0_BA_2H,O=C(C12C[C@@H]3C[C@H](C2)C[C@@H](C3)C1)NC(Nc4cccc([N+]([O-])=O)c4)=S,2,0,69.63310242,25.69807243,-0.31056,-0.02643,-8.450772384,-0.719197302,-4.584984843,7.731575082,1.359495691,0.735566877,2.851210492,1.707634291,2.05125907,13.42156041,14.57033632,-1486.720578,-1486.414282,-1486.745878,8.334742974,0.68844842,3.823147277,4.511595697,2.662007799,0.3756563
CIXLAY_spec_0_BA_2H,O=C(C12C[C@H]3C[C@H](C[C@@H](C2)C3)C1)NC(Nc4ccc([N+]([O-])=O)cc4)=S,2,0,69.19250488,25.78066635,-0.31563,-0.03415,-8.588734182,-0.92926931,-4.759001746,7.659464872,1.478438637,0.676389249,2.713248694,1.714045091,1.96411662,13.42797121,14.48319387,-1486.722868,-1486.412693,-1486.757965,8.440295995,0.955038506,3.742628745,4.69766725,2.94820554,0.339189377
CIXQAE_spec_0_LB_E,c12ccccc2sc(n1)[C@@H]1NC(=O)CC1,8,0,1.093340278,-125.3843384,-0.31998,0.01292,-8.707103772,0.351571288,-4.177766242,9.05867506,0.963371059,1.038021633,2.594879104,1.45764545,1.611990111,13.17157156,14.13106736,-1008.174464,-1007.855883,-1008.165144,8.669035023,-0.253610248,4.461322636,4.207712388,1.984259488,0.503966344
CIZMAA_spec_0_LB_E,[C@@]12([C@H](C(C)C)O[C@@H](OC1)c1ccccc1)[C@H]([C@](C(=O)N2)(O)C)O,8,0,13.45003605,5.670855522,-0.32978,0.04712,-8.973775492,1.282201168,-3.845787162,10.25597666,0.721046829,1.386872475,2.328207384,1.685879522,1.765431709,13.39980564,14.28450895,-1092.617276,-1092.288655,-1092.57262,8.942237479,-1.215152278,5.078694879,3.8635426,1.469566668,0.680472701
COBDOM_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)NCCc1cc(OC)ccc1OC,2,0,-17.47132301,-32.86309052,-0.28385,0.0111,-7.72395589,0.30204654,-3.710954675,8.02600243,0.857910568,1.165622663,3.578026986,1.646787377,1.778730151,13.36071349,14.2978074,-3907.704468,-3907.423746,-3907.700405,7.638838631,-0.110559918,3.874699275,3.764139356,1.828367066,0.546936126
COBTEV_spec_0_BA_2H,S=C(NC(=O)c1ccc(Br)cc1)Nc1cc2cccnc2c2ncccc12,2,0,-65.8611908,-32.17986679,-0.29293,-0.03033,-7.971035402,-0.825321762,-4.398178582,7.14571364,1.353536946,0.738805101,3.330947474,1.659945385,1.795331998,13.3738715,14.31440924,-4036.658241,-4036.373734,-4036.696102,7.74183378,1.030250816,3.355791482,4.386042298,2.866293561,0.348882617
COBXEZ_spec_0_LB_E,O(C(=O)[C@H]1NC(=O)CC1)C(C)C,8,0,26.06012917,-90.07186127,-0.33582,0.06223,-9.138132348,1.693365422,-3.722383463,10.83149777,0.639622467,1.563422256,2.163850528,1.444853228,1.926386252,13.15877934,14.4454635,-593.191291,-592.846046,-593.128562,9.394599793,-1.706943911,5.550771852,3.843827941,1.330897183,0.751372843
COBYOK_spec_0_LB_E,C1CC(=O)N[C@@H]1C(=O)OC(C)(C)C,8,0,27.7070179,-81.66720581,-0.33234,0.06294,-9.043436676,1.712685516,-3.66537558,10.75612219,0.624527032,1.601211714,2.2585462,1.543252137,1.750311124,13.25717825,14.26938837,-632.50852,-632.167894,-632.425903,9.268910336,-2.248124234,5.758517285,3.510393051,1.069968081,0.93460732
COCDEE_spec_0_BA_1H,O(c1cc2c3-c4c([C@@H](O)[C@H](O)c3ccc2cc1)ccc1c4cc(OC)cc1)C,1,0,-29.67531967,51.51662064,-0.26971,0.00057,-7.339186694,0.015510498,-3.661838098,7.354697192,0.911598255,1.096974456,3.962796182,1.714376694,1.855157268,13.42830281,14.37423451,-1227.53435,-1227.273041,-1227.541633,7.110583723,0.198180626,3.456201548,3.654382174,1.931963297,0.517608177
COCMEN_spec_1_BA_2H,C(NC(=O)Nc1ccccc1)Cc1nc[nH]c1,2,0,-22.66691208,-86.08049774,-0.28869,0.05867,-7.855659066,1.596492838,-3.129583114,9.452151904,0.518098448,1.9301351,3.44632381,1.520074309,1.800611979,13.23400042,14.31968923,-759.99797,-759.71042,-759.939713,7.82463807,-1.58525453,4.7049463,3.11969177,1.034281384,0.966854877
CODFIK_spec_0_LB,S1c2c[n+](ccc2Oc2ccccc12)[O-],6,0,26.91400337,-137.9452515,-0.28151,0.00721,-7.660281214,0.196194194,-3.73204351,7.856475408,0.886412038,1.128143523,3.641701662,1.402970845,2.070082299,13.11689696,14.58915954,-1026.72179,-1026.441737,-1026.716295,7.620634204,-0.149526643,3.885080424,3.735553781,1.795891015,0.556826663
COFGUA_spec_0_LB_E,N1[C@H](C(=O)Nc2ccc3ccccc3c2c2c3ccccc3ccc2N)CCC1,8,0,-35.96132278,55.85002518,-0.27101,0.01098,-7.374561514,0.298781172,-3.537890171,7.673342686,0.815594153,1.226100011,3.927421362,1.739872342,1.877502968,13.45379846,14.39658021,-1206.081778,-1205.819869,-1206.076368,7.126910563,-0.147213674,3.637062118,3.489848444,1.674296694,0.597265708
COFHAH_spec_0_LB_E,N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)[C@@H]1CCCN1,8,0,11.58048916,94.96117401,-0.2774,0.00449,-7.54844236,0.122179186,-3.713131587,7.670621546,0.898711147,1.112704569,3.753540516,1.840789611,1.926018123,13.55471573,14.44509537,-1530.84947,-1530.582898,-1530.852732,7.253797321,0.088763587,3.582516867,3.671280454,1.881121663,0.531597727
COHTIF_spec_0_LB_E,N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1)c1c(cccc1)C)C(=O)[C@H]1[C@H](N[C@H](C1)C(=O)OC)c1c(cccc1)C,8,0,64.01582336,119.1618423,-0.30168,0.04348,-8.209135152,1.183151672,-3.51299174,9.392286824,0.656981159,1.522113666,3.092847724,1.996345451,2.230262626,13.71027157,14.74933987,-2114.469583,-2114.176354,-2114.436049,7.979171611,-0.912507087,4.445839349,3.533332262,1.404058479,0.712221047
COJJOB_spec_0_LB,c1(F)c(I)c(c(c(F)c1/C=C/c1cc[n+]([O-])cc1)I)F,6,0,1.120042562,-150.750946,-0.28395,-0.03743,-7.72667703,-1.018522702,-4.372599866,6.708154328,1.425103587,0.701703377,3.575305846,1.523049883,2.159070561,13.236976,14.67814781,-1524.025019,-1523.748783,-1524.070189,7.51676829,1.229138938,3.143814676,4.372953614,3.041324836,0.328804075
COJVUS_spec_0_LB_E,N1C[C@H]([C@@H]2[C@@](C(=C[C@]12c1ccccc1)c1ccccc1)(O)c1ccccc1)C,8,0,-19.59961128,75.06058502,-0.30159,0.02027,-8.206686126,0.551575078,-3.827555524,8.758261204,0.836363574,1.195652263,3.09529675,1.749683784,1.86621874,13.4636099,14.38529599,-1135.81652,-1135.524797,-1135.805054,7.938191242,-0.312005912,4.125098577,3.813092665,1.762342814,0.567426492
COLTIJ_spec_0_LB_E,O=C1N[C@@]2(c3c(CC2)c(ccc3OC)Br)CC1,8,0,5.896884918,-63.22712708,-0.30501,0.0356,-8.299749114,0.96872584,-3.665511637,9.268474954,0.724821269,1.379650463,3.002233762,1.525991057,1.676522609,13.23991717,14.19559986,-3283.28793,-3282.986635,-3283.259458,8.198658763,-0.774762981,4.486710872,3.711947891,1.535485296,0.6512599
COLTOP_spec_0_LB_E,c12c(cccc1OC)CC[C@@]12NC(=O)CC1,8,0,5.947394848,-62.81876373,-0.30486,0.04825,-8.295667404,1.31295005,-3.491358677,9.608617454,0.634304856,1.576529001,3.006315472,1.521500421,1.720994276,13.23542654,14.24007152,-709.672243,-709.370463,-709.628337,8.211856292,-1.194743728,4.70330001,3.508556282,1.308652133,0.764145012
COLTUV_spec_0_LB_E,O=C1N[C@@]2(c3c(O)cccc3CC2)CC1,8,0,7.556012154,-70.25205994,-0.30993,0.04636,-8.433629202,1.261520504,-3.586054349,9.695149706,0.66320718,1.507824448,2.868353674,1.486872107,1.677546864,13.20079822,14.19662411,-670.371124,-670.062021,-670.327962,8.411125374,-1.174498447,4.792811911,3.618313464,1.365815367,0.732163383
COLVAD_spec_1_LB_E,O=C(CC1)N[C@@]1(CC2)c3c2cccc3OS(C(F)(F)F)(=O)=O,8,0,3.709746361,-68.39625549,-0.32829,0.02012,-8.933230506,0.547493368,-4.192868569,9.480723874,0.927152139,1.078571637,2.36875237,1.581647939,1.697352805,13.29557405,14.21643005,-1556.096693,-1555.767953,-1556.071757,8.945475636,-0.67854347,4.812009553,4.133466083,1.775302155,0.563284395
COMBIS_spec_0_LB_E,O=C1N[C@]([C@@H]2[C@]1(C2(C#N)C#N)C#N)(O)C,8,0,29.43101501,-138.4936066,-0.38872,-0.00962,-10.57761541,-0.261773668,-5.419694538,10.31584174,1.423688421,0.70240088,0.724367468,1.401311917,1.375609745,13.11523803,13.89468699,-715.963759,-715.572236,-715.974277,10.65388896,0.286209505,5.183839729,5.470049234,2.886030451,0.346496691
COMDUG_spec_0_LB_E,P(c1ccccc1)(c1ccccc1)c1cccc2CC[C@]3(NCCC3)c12,8,0,-36.48206329,51.7530098,-0.28948,0.02906,-7.877156072,0.790763284,-3.543196394,8.667919356,0.724178443,1.380875128,3.424826804,1.720226783,1.967525041,13.4341529,14.48660229,-1325.143654,-1324.864847,-1325.123671,7.5867288,-0.543765406,4.065247103,3.521481697,1.525225039,0.655640954
COMFAO_spec_0_LB_E,N1[C@]2(CCc3c2cccc3)CCC1=O,8,0,9.074809074,-70.4387207,-0.32009,0.04133,-8.710097026,1.124647162,-3.792724932,9.834744188,0.731323669,1.367383612,2.59188585,1.474561217,1.622121758,13.18848733,14.141199,-595.139076,-594.819831,-595.099721,8.687103393,-1.070904647,4.87900402,3.808099373,1.486125116,0.672890855
CONFAP_spec_0_BA_2H,FC(F)(c1c(ccc(NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)c1)Br)F,2,0,-66.98727417,-23.72171593,-0.30648,0.00881,-8.339749872,0.239732434,-4.050008719,8.579482306,0.955918437,1.046114356,2.962233004,1.715967439,1.809907206,13.42989355,14.32898445,-4128.442373,-4128.14123,-4128.438633,8.19452263,-0.101770636,4.148146633,4.046375997,1.973551101,0.50670084
CONKOH_spec_0_BA_2H,O=C(NCCc1nc[nH]c1)Nc1ccc(cc1)C,2,0,-22.59696579,-72.34529114,-0.2811,0.05927,-7.64912454,1.612819678,-3.018152431,9.261944218,0.491756584,2.033526409,3.652858336,1.554162972,1.803891575,13.26808909,14.32296882,-799.316923,-799.038324,-799.259506,7.581068829,-1.562396954,4.571732891,3.009335937,0.990445308,1.009646865
CONKUM_spec_0_BA_2H,O=C(Nc1ccccc1NC(=O)C)Nc1ccc(cc1)C(F)(F)F,2,0,-61.98020172,-85.52270508,-0.29574,0.02378,-8.047499436,0.647087092,-3.700206172,8.694586528,0.787359219,1.270068319,3.25448344,1.613608792,1.798463477,13.32753491,14.31754072,-1232.527437,-1232.236553,-1232.506785,7.915360878,-0.561969833,4.238665355,3.676695522,1.594616328,0.627110097
CONLEX_spec_0_BA_2H,O=C(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(NC(=O)C)cc1,2,0,-61.96804428,-85.55722046,-0.2857,0.02069,-7.77429698,0.563003866,-3.605646557,8.337300846,0.779670024,1.282593879,3.527685896,1.610222776,1.749144462,13.32414889,14.26822171,-1232.521434,-1232.240052,-1232.503543,7.656798155,-0.486839157,4.071818656,3.584979499,1.578174164,0.633643626
CONMID_spec_0_BA_2H,c1(ccc(cc1)I)NC(=O)Nc1ccc(cc1)I,2,0,-42.04304123,-135.9072876,-0.29252,0.02378,-7.959878728,0.647087092,-3.656395818,8.60696582,0.776651764,1.287578354,3.342104148,1.4954223,1.667149442,13.20934842,14.18622669,-1281.745672,-1281.455419,-1281.719773,7.898190484,-0.704748049,4.301469266,3.596721218,1.503719162,0.665017794
COPFEU_spec_0_LB_E,C(C)(C)(OC(=O)CC[C@@]1(NC(=O)CC1)C(=O)O)C,8,0,46.36123276,-27.63618851,-0.3369,0.0524,-9.16752066,1.42587736,-3.87082165,10.59339802,0.707198022,1.414031105,2.134462216,1.635352258,1.826223874,13.34927837,14.34530112,-899.737701,-899.394236,-899.656007,9.346163501,-2.223008112,5.784585806,3.561577695,1.096434222,0.912047417
COPSIM_spec_0_LB_E,O=C([C@H]1NC[C@H](C1)OC(c2ccc([N+]([O-])=O)cc2)=O)OC,8,0,1.289802313,-64.42317963,-0.32684,-0.04396,-8.893773976,-1.196213144,-5.04499356,7.697560832,1.653248385,0.604869788,2.4082089,1.601439847,2.025781272,13.31536596,14.54485852,-1064.655539,-1064.325486,-1064.697335,8.981204204,1.137327674,3.921938265,5.059265939,3.263204329,0.306447252
CORZEQ_spec_0_BA_2H,Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1F,2,0,-70.46904755,-96.58885956,-0.31088,-0.00412,-8.459480032,-0.112110968,-4.2857955,8.347369064,1.100229481,0.908901295,2.842502844,1.682338293,1.760694888,13.39626441,14.27977213,-2201.476878,-2201.172871,-2201.483563,8.27245608,0.181908209,4.045273935,4.227182144,2.208635208,0.452768296
COVZOF_spec_0_BA_2H,Clc1cc(NC(=O)Nc2ccc(NC(=O)Nc3cc(Cl)c(cc3)C)cc2)ccc1C,2,0,-66.31232452,-15.42551899,-0.27782,0.03155,-7.559871148,0.85851967,-3.350675739,8.418390818,0.666815556,1.499665074,3.742111728,1.719937268,1.840489376,13.43386338,14.35956662,-2140.378388,-2140.106336,-2140.350858,7.402915793,-0.749129842,4.076022817,3.326892975,1.357722634,0.736527458
COWPOV_spec_0_LB,O=C(C[C@H](c1ccccc1)[C@H]1CSc2c(C1=C(C#N)C#N)cccc2)c1[n+]([O-])cccc1,6,0,-38.24788284,46.43771362,-0.30274,-0.0419,-8.237979236,-1.14015766,-4.689068448,7.097821576,1.548881067,0.645627364,3.06400364,1.771770239,2.035170457,13.48569635,14.5542477,-1715.033858,-1714.738145,-1715.086567,8.046764728,1.434285683,3.306239523,4.740525205,3.398510463,0.294246556
COWYIY_spec_0_LB_E,O=C([C@@H]1N[C@H](C([C@H]1c1sccc1)(C#N)C#N)c1cccnc1)OC,8,0,-43.82688904,-27.56553459,-0.32446,0.01593,-8.829010844,0.433477602,-4.197766621,9.262488446,0.95121547,1.051286519,2.472972032,1.622806087,1.760427917,13.3367322,14.27950516,-1423.868244,-1423.547835,-1423.854369,8.718777463,-0.377558175,4.548167819,4.170609644,1.912196899,0.522958698
COWYOE_spec_0_LB_E,n1cc([C@H]2N[C@@H]([C@H](C2(C#N)C#N)c2ccc(C)cc2)C(=O)OC)ccc1,8,0,-36.03716278,4.081765175,-0.3286,0.02127,-8.94166604,0.578786478,-4.181439781,9.520452518,0.918256701,1.089020095,2.360316836,1.6779858,1.752283363,13.39191192,14.27136061,-1142.421105,-1142.097789,-1142.402118,8.797881002,-0.516662852,4.657271927,4.140609075,1.840631574,0.543291778
COWYUK_spec_0_LB_E,Clc1ccc([C@H]2[C@H](C(=O)OC)N[C@H](C2(C#N)C#N)c2sccc2)cc1,8,0,-43.45617676,-27.44859886,-0.32076,0.01744,-8.728328664,0.474566816,-4.126880924,9.20289548,0.925314549,1.080713581,2.573654212,1.631897122,1.788741433,13.34582324,14.30781868,-1867.446274,-1867.129466,-1867.422348,8.620789211,-0.651059956,4.635924584,3.984864627,1.712619113,0.583900993
COWZAR_spec_0_LB_E,N1[C@H](C(C#N)([C@@H](c2ccc(cc2)C)[C@@H]1C(=O)OCC)C#N)c1sccc1,8,0,-36.06309128,3.701728344,-0.31483,0.02828,-8.566965062,0.769538392,-3.898713335,9.336503454,0.814007393,1.228490071,2.735017814,1.683535236,1.845537481,13.39746135,14.36461473,-1486.477532,-1486.166559,-1486.441232,8.462010692,-0.98777382,4.724892256,3.737118436,1.477923035,0.676625221
COXCAU_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6ccccc65)c(C(C)C)ccc1,4,0,7.704004288,97.95529175,-0.26233,0.00151,-7.138366562,0.041089214,-3.548638674,7.179455776,0.877004945,1.140244426,4.163616314,1.885540807,2.071259424,13.59946692,14.59033667,-1863.710143,-1863.464504,-1863.718153,6.684181085,0.217963314,3.233108885,3.451072199,1.841864866,0.542927996
COYNOU_spec_0_BA_2H,O=C(Nc1ncccn1)Nc1ccccc1,2,0,5.416395187,-134.714035,-0.29464,0.001,-8.017566896,0.0272114,-3.995177748,8.044778296,0.992037608,1.0080263,3.28441598,1.489746042,1.737883795,13.20367216,14.25696104,-719.48289,-719.190883,-719.482446,7.94591928,-0.012081862,3.979000571,3.966918709,1.977436766,0.505705172
COZNIQ_spec_1_LB_E,c1(ccc(cc1)[C@]12CC[C@]([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)(N2)C(=O)OC)Cl,8,0,-35.0760231,19.78524971,-0.31872,0.0309,-8.672817408,0.84083226,-3.915992574,9.513649668,0.805947159,1.240776134,2.629165468,1.702989653,1.778047385,13.41691577,14.29712463,-1720.497017,-1720.181345,-1720.473151,8.589877061,-0.649427272,4.619652167,3.970224894,1.706046813,0.586150387
CPFBUR_spec_0_BA_2H,N(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1,2,0,-60.01791,-115.0449219,-0.30016,-0.00941,-8.167773824,-0.256059274,-4.211916549,7.91171455,1.12113758,0.891951191,3.134209052,1.535056705,1.68147475,13.24898282,14.200552,-1458.857597,-1458.559577,-1458.869673,8.109541428,0.328604866,3.890468281,4.219073147,2.287716662,0.437117068
CUBFEK_spec_0_LB,[P@]1(=O)(N(c2c(C(=O)N1C)cccc2)CCCl)N(CCCl)CCCl,6,0,27.99231148,-29.38844299,-0.31798,-0.00461,-8.652680972,-0.125444554,-4.389062763,8.527236418,1.129549539,0.88530867,2.649301904,1.668785425,1.790950328,13.38271154,14.31002757,-2581.801684,-2581.492278,-2581.813028,8.419370428,0.308686122,4.055342153,4.364028275,2.348105544,0.425875235
CUCRAW_spec_0_LB_E,[S@](=O)([C@H]([C@@H]1NC(=O)C[C@H]1O)c1ccccc1)C(C)(C)C,8,0,32.61112213,0.385832995,-0.31284,0.02754,-8.512814376,0.749401956,-3.88170621,9.262216332,0.813392959,1.229418068,2.7891685,1.647183679,1.914864048,13.36110979,14.43394129,-1262.925527,-1262.618313,-1262.897686,8.359723039,-0.757592587,4.558657813,3.801065226,1.584687582,0.63103921
CUCYEG_spec_0_BA_2H,O=C(NC(=S)Nc1nccc(c1)C)c1ccc(cc1)C,2,0,-30.15073395,-70.83039856,-0.30238,-0.01273,-8.228183132,-0.346401122,-4.287292127,7.88178201,1.166035407,0.857606891,3.073799744,1.601091023,2.017901686,13.31501714,14.53697893,-1218.378718,-1218.080686,-1218.397242,8.109867965,0.504063974,3.802901996,4.306965969,2.438921103,0.410017363
CUHDOA_spec_0_BA_2H,O=C(Nc1c(C(=O)OC)cccc1)NC1CCCCC1,2,0,31.74808121,-25.5086689,-0.29285,0.00731,-7.96885849,0.198915334,-3.884971578,8.167773824,0.923936221,1.08232579,3.333124386,1.640507141,1.870227675,13.35443326,14.38930492,-918.935624,-918.647722,-918.931927,7.834216483,-0.100600546,3.967408514,3.866807968,1.884379162,0.530678761
CUHFAP_spec_0_LB_E,C1(=O)N[C@H]([C@@H](C1)c1ccccc1)c1ccccc1,8,0,-35.78619003,-26.28207397,-0.32518,0.03856,-8.848603052,1.049271584,-3.899665734,9.897874636,0.768215066,1.301718808,2.453379824,1.554418375,1.643023592,13.26834449,14.16210084,-748.760073,-748.437244,-748.723649,8.784629051,-0.991148034,4.887888542,3.896740509,1.553286911,0.643796064
CUHMUO_spec_0_LB_E,N1C(=O)[C@@H]([C@@H]2[C@@H]1CCCC2)C,8,0,52.13888931,-33.84095001,-0.32506,0.09199,-8.845337684,2.503176686,-3.171080499,11.34851437,0.44304264,2.257119089,2.456645192,1.450823374,1.80085521,13.16474949,14.31993246,-482.037741,-481.707358,-481.945697,8.990183966,-2.504646102,5.747415034,3.242768932,0.914806942,1.093126816
CUNCEU_spec_0_BA_2H,O=C(N[C@H](C(=C)C)Cc1ccccc1)N[C@H](C(=C)C)Cc1ccccc1,2,0,9.230537415,60.3017807,-0.31407,0.05024,-8.546284398,1.367100736,-3.589591831,9.913385134,0.649887467,1.538727934,2.755698478,1.750155216,1.840699875,13.46408133,14.35977712,-1078.080819,-1077.76686,-1078.0314,8.543263933,-1.344760177,4.944012055,3.599251878,1.310131725,0.763282028
CUNKUU_spec_0_BA_2H,O=S(NC(NC1=NC(C)=NC(OC)=N1)=O)(c2cc(N(C)CC=C)ccc2Cl)=O,2,0,-14.93015289,-57.0785408,-0.27906,0.01282,-7.593613284,0.348850148,-3.622381568,7.942463432,0.826043981,1.210589294,3.708369592,1.696043233,2.083885298,13.40996935,14.60296254,-2109.036293,-2108.766033,-2109.027487,7.354152964,-0.239623588,3.796888276,3.557264688,1.666381934,0.600102521
CUNLAA_spec_0_LB_E,FC(F)(F)[C@@H](N[C@]1(C(N(C)c2c1cc(Br)cc2C)=O)[C@H]3[N+]([O-])=O)[C@H]3c4ccccc4,8,0,-40.33039474,10.03691769,-0.30238,-0.01339,-8.228183132,-0.364360646,-4.296271889,7.863822486,1.173599237,0.852079627,3.073799744,1.70926368,1.802883645,13.42318979,14.32196089,-4036.092621,-4035.79712,-4036.105697,8.040995911,0.355816266,3.842589822,4.198406089,2.293585121,0.435998643
CURDEZ_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)CP(c4ccccc4)(c5ccccc5)=Nc6c(C(C)C)cccc6C(C)C)c(C(C)C)ccc1,4,0,63.77301407,126.7597733,-0.26417,0.01471,-7.188435538,0.400279694,-3.394077922,7.588715232,0.759006274,1.317512166,4.113547338,2.047663417,2.186726079,13.76158953,14.70580332,-2693.279389,-2693.032952,-2693.271435,6.705895782,-0.216439476,3.461167629,3.244728153,1.520911715,0.65750036
CUSHUU_spec_0_LB_E,C(c1ccccc1)(c1ccccc1)(O)[C@@H]1C[C@H]2[C@@H](N1)N(C(=O)OCC)c1ccccc21,8,0,-21.41285515,65.6986084,-0.29076,0.04611,-7.911986664,1.254717654,-3.328634505,9.166704318,0.604350663,1.654668491,3.389996212,1.772232836,1.933161495,13.48615895,14.45223874,-1341.691913,-1341.408943,-1341.650294,7.700009858,-1.132511257,4.416260557,3.283749301,1.220830308,0.819114658
CUSJEH_spec_0_LB_E,S([C@@]12N[C@@]([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)([C@H]1[C@@H]2C(=O)N(C1=O)c1ccccc1)C(=O)OC)CCC,8,0,-42.20370865,61.51176834,-0.31414,0.01758,-8.548189196,0.478376412,-4.034906392,9.026565608,0.901808633,1.108882708,2.75379368,1.814013949,2.447834096,13.52794006,14.96691134,-2057.889621,-2057.58092,-2057.879105,8.400186391,-0.286155082,4.343170737,4.057015655,1.894857124,0.527744276
CUSWUJ_spec_0_BA_2H,O=C(Nc1nonc1c1ccc(Cl)cc1)Nc1ccc(cc1)C(F)(F)F,2,0,-64.4384613,-107.7406387,-0.32519,-0.01396,-8.848875166,-0.379871144,-4.614373155,8.469004022,1.2570805,0.795494004,2.45310771,1.611549455,1.713831177,13.32547557,14.23290842,-1744.95751,-1744.636169,-1744.975739,8.744138487,0.496036611,4.124050938,4.620087549,2.587893467,0.38641467
CUTHOQ_spec_0_BA_2H,O=C(NCCCCCC)NCCNC(=O)NCCCCCC,2,0,51.68155289,32.4575386,-0.31385,0.09687,-8.54029789,2.635968318,-2.952164786,11.17626621,0.389901098,2.564752975,2.761684986,1.766863625,1.868768718,13.48078974,14.38784596,-999.794181,-999.480905,-999.703002,8.524678546,-2.481108241,5.502893393,3.021785153,0.829671307,1.205296593
CUTHUW_spec_0_BA_2H,O=C(NCc1ccc2c(c1)OCO2)NCc1ccc2OCOc2c1,2,0,-41.22467041,-46.03543854,-0.28705,0.05138,-7.81103237,1.398121732,-3.206455319,9.209154102,0.558213903,1.791427971,3.490950506,1.622160182,1.741882826,13.3360863,14.26096007,-1143.109623,-1142.820709,-1143.060528,7.86175442,-1.335943683,4.598849051,3.262905368,1.157523472,0.863913367
CUTJUY_spec_0_BA_2H,O=C(Nc1ccccc1)NCc1ccc2OCOc2c1,2,0,-45.47450638,-86.29245758,-0.28905,0.04738,-7.86545517,1.289276132,-3.288089519,9.154731302,0.590488805,1.693512209,3.436527706,1.556679308,1.731466328,13.27060542,14.25054357,-915.24552,-914.956217,-915.200294,7.872339654,-1.230662776,4.551501215,3.320838439,1.211464901,0.825446944
CUTKAF_spec_0_BA_2H,c1(c(C(C)C)cccc1C)NC(=S)NC,2,0,38.96480942,-37.06164932,-0.28356,0.03521,-7.716064584,0.958113394,-3.378975595,8.674177978,0.658130148,1.519456301,3.585918292,1.548784591,3.540733942,13.26271071,16.05981119,-975.87271,-975.584696,-975.843192,7.83726416,-0.803226105,4.320245132,3.517019027,1.43156493,0.698536252
CUTKIN_spec_0_BA_2H,C1(CCCCC1)[C@H](NC(=O)N[C@@H](C1CCCCC1)C)C,2,0,52.02264404,42.79549789,-0.32075,0.08926,-8.72805655,2.428889564,-3.149583493,11.15694611,0.444560549,2.249412374,2.573926326,1.741059663,1.926186102,13.45498578,14.44526335,-851.94251,-851.627474,-851.865787,8.57257061,-2.087740242,5.330155426,3.242415184,0.986205409,1.013987543
CUTKOT_spec_0_BA_2H,O=C(Nc(ccc1)c2c1cccc2)NCc3ccccc3[N+]([O-])=O,2,0,-60.75383759,-31.41292572,-0.28447,-0.02611,-7.740826958,-0.710489654,-4.225658306,7.030337304,1.269938223,0.787439879,3.561155918,1.641106621,1.826333842,13.35503274,14.34541109,-1084.850497,-1084.570254,-1084.873606,7.62580437,0.628828243,3.498488064,4.127316306,2.434585967,0.410747459
CUYHUC_spec_0_BA_2H,O=S(O)(CNC(Nc1ccc(C(F)(F)F)cc1)=S)=O,2,0,18.3970871,-126.9543228,-0.33542,-0.01188,-9.127247788,-0.323271432,-4.72525961,8.803976356,1.26806783,0.788601348,2.174735088,1.521162371,1.642531066,13.23508849,14.16160831,-1779.595341,-1779.261601,-1779.61235,9.081532636,0.462838703,4.309346967,4.772185669,2.642367421,0.378448505
CUYJAK_spec_0_BA_2H,FC(F)(F)c1ccc(NC(=O)NCC(=O)O)cc1,2,0,16.78143311,-127.5392151,-0.31272,0.02938,-8.509549008,0.799470932,-3.855039038,9.30901994,0.798221836,1.25278457,2.792433868,1.48261865,1.685892208,13.19654476,14.20496945,-1021.34755,-1021.03694,-1021.30985,8.452132954,-1.02586978,4.739001367,3.713131587,1.454667884,0.687442138
CUZLUH_spec_1_BA_2H,S=C(NC(=O)C)NC(=O)C,2,0,45.36059189,-123.6524887,-0.30312,-0.0088,-8.248319568,-0.23946032,-4.243889944,8.008859248,1.124417429,0.88934943,3.053663308,1.35869675,2.752685546,13.07262286,15.27176279,-853.570781,-853.262206,-853.578938,8.396757755,0.22196339,4.087397183,4.309360572,2.271688768,0.440201146
CYHXUR_spec_0_BA_2H,C(=O)(NC1CCCCC1)NC1CCCCC1,2,0,54.37470245,4.602038383,-0.31913,0.09744,-8.683974082,2.651478816,-3.016247633,11.3354529,0.401296263,2.491924524,2.618008794,1.630969782,1.841569521,13.3448959,14.36064677,-694.677585,-694.361938,-694.592538,8.589196776,-2.314247936,5.451722356,3.13747442,0.902810625,1.107652006
DABYIS_spec_0_LB_E,O=C1N(CCCOC)C([C@@H]2[C@H]1[C@H](c3ccccc3[N+]([O-])=O)N[C@@]2(C(OC)=O)Cc4ccccc4)=O,8,0,-4.400510311,78.60749817,-0.32799,-0.02929,-8.925067086,-0.797021906,-4.861044496,8.12804518,1.453593888,0.687950058,2.37691579,1.830211028,1.869018633,13.54413714,14.38809588,-1659.785028,-1659.450553,-1659.815276,9.101533015,0.823090427,4.139221294,4.962311721,2.974537464,0.336186722
DADCUG_spec_0_BB,[N@@]12CC[C@@H](C[C@H]1[C@H](O)c1ccnc3c1cc(cc3)OC)[C@H](C2)C(C)(C)O,4,0,39.61809158,62.12898254,-0.28777,0.00915,-7.830624578,0.24898431,-3.790820134,8.079608888,0.889295354,1.124485803,3.471358298,1.756386298,2.422484668,13.47031241,14.94156191,-1152.322144,-1152.042254,-1152.318161,7.616198746,-0.108383006,3.862290876,3.75390787,1.824283145,0.548160521
DADCUH_spec_0_BB,[N@@]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1ccnc2c1cc(cc2)OC)O)C(C)(O)C,4,0,39.71912003,62.54165268,-0.29696,0.00097,-8.080697344,0.026395058,-4.027151143,8.107092402,1.00023199,0.999768064,3.221285532,1.759808366,1.867205504,13.47373448,14.38628275,-1152.319946,-1152.0269,-1152.324143,7.974191924,0.114206246,3.929992839,4.044199085,2.080862092,0.48057005
DADTOT_spec_1_LB_C,N1([C]SC2=C1CCC2)c1c(cc(cc1C)C)C,7,0,-12.10843468,-34.24206161,-0.44312,-0.14827,-12.05791557,-4.034634278,-8.046274923,8.02328129,4.034667226,0.247851915,-0.755932692,2.595890486,1.526077351,14.3098166,14.0451546,-1035.195828,-1034.758207,-1035.350005,11.90828008,4.195372018,3.856454031,8.051826049,8.405636655,0.118967788
DADTUZ_spec_1_LB_C,N1([C]SC2=C1CCCC2)c1c(cc(cc1C)C)C,7,0,-7.812200069,-22.06523514,-0.44229,-0.14401,-12.03533011,-3.918713714,-7.97702191,8.116616392,3.919914129,0.255107629,-0.73334723,2.535383061,1.563682779,14.24930918,14.08276002,-1074.531575,-1074.095233,-1074.68222,11.8734767,4.099261353,3.887107673,7.986369026,8.204312253,0.121887121
DAFXAM_spec_0_LB,c1(c[n+](cc(c1)C(=O)O)[O-])C(=O)O,6,0,45.42913818,-133.1901245,-0.31609,-0.0326,-8.601251426,-0.88709164,-4.744171533,7.714159786,1.45882145,0.685484848,2.70073145,1.419301151,2.044776959,13.13322727,14.56385421,-700.643695,-700.328671,-700.67621,8.572244074,0.884778671,3.843732701,4.728511372,2.908477453,0.343822504
DAHHIF_spec_2_LA,C=C[C@@H]1[C@H](C[C@@H]2[C@@H](OC3=C(c4ccccc4)C(Cl)=NC(c5ccccc5)=N3)c6ccnc7c6cc(O)cc7)CC[N@+]2(Cc8ccccc8)C1,5,1,42.73508835,119.017128,-0.3878,-0.09574,-10.55258092,-2.605219436,-6.578900178,7.947361484,2.723037554,0.367236948,0.749401956,2.002673693,1.953724978,13.71659981,14.47280222,-2452.864788,-2452.484708,-2452.969301,10.34250891,2.843945048,3.749281932,6.59322698,5.797195677,0.172497196
DAHHOL_spec_1_LA,ClC1=C(c2ccccc2)C(O[C@H](c3ccnc4c3cc(O)cc4)[C@H]5[N@@+]6(Cc7ccccc7)CC[C@@H](C5)[C@@H](C=C)C6)=NC(c8ccccc8)=N1,5,1,43.24398041,119.3105011,-0.38785,-0.09388,-10.55394149,-2.554606232,-6.554273861,7.999335258,2.68512973,0.372421484,0.748041386,2.001533886,1.953363192,13.71546,14.47244044,-2452.864805,-2452.484467,-2452.966768,10.34952945,2.774555978,3.787486738,6.562042716,5.684561767,0.175915056
DAJPOU_spec_0_BA_1H,Brc1ccc(O)c2c1C[C@@H]1[C@]32[C@H](CCC1)Cc1c3c(O)ccc1Br,1,0,-5.949688911,38.20465469,-0.29299,0.027,-7.972668086,0.7347078,-3.618980143,8.707375886,0.75206454,1.329673116,3.32931479,1.654717427,1.805465844,13.36864354,14.32454309,-6071.921664,-6071.634586,-6071.904294,7.811794289,-0.472662018,4.142228154,3.669566136,1.625419355,0.615225848
DAMVAP_spec_0_BB,Nc1nc(cccc2)c2nc1N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-58.97502136,30.56323051,-0.25477,0.01339,-6.932648378,0.364360646,-3.284143866,7.297009024,0.739042592,1.353101987,4.369334498,1.737358095,1.92398335,13.45128421,14.4430606,-1563.832893,-1563.588022,-1563.828064,6.663282729,-0.131403851,3.39734329,3.265939439,1.569809041,0.637020156
DAPCAB_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1cc(c(cc1)OC)OC,2,0,-37.79238129,-52.29679871,-0.2683,-0.0137,-7.30081862,-0.37279618,-3.8368074,6.92802244,1.062430957,0.941237634,4.001164256,1.62708353,1.830910316,13.34100965,14.34998756,-1352.755343,-1352.492719,-1352.774666,7.146366714,0.525805882,3.310280416,3.836086298,2.222705668,0.449902124
DAPCEF_spec_0_BA_2H,C([C@@H](C)O)NC(=S)NC(=O)c1ccccc1,2,0,9.719244003,-96.20922852,-0.29758,-0.00595,-8.097568412,-0.16190783,-4.129738121,7.935660582,1.074563155,0.930610728,3.204414464,1.533895183,3.114659606,13.2478213,15.63373685,-1085.823837,-1085.523001,-1085.833049,8.18616873,0.250671417,3.967748657,4.218420074,2.24246411,0.445938018
DAPJAF_spec_1_LA,COc1ccc2c(c([C@@H](O)[C@@H]3C[C@H]4[C@@H](C=C)C[N@@+]3(C)CC4)ccn2)c1,5,1,39.12055969,62.97464371,-0.39519,-0.09957,-10.75367317,-2.709439098,-6.731556132,8.044234068,2.816542108,0.355045287,0.54830971,1.827169094,1.732438448,13.54109521,14.25151569,-1076.244521,-1075.854578,-1076.349718,10.61089495,2.862557646,3.874168652,6.736726298,5.857189669,0.170730343
DAQFIM_spec_1_BB,CC(C)c1c(N=[P@](C)(c2ccccc2)c3c4oc5c([P@](C)(c6ccccc6)=Nc7c(C(C)C)cccc7C(C)C)cccc5c4ccc3)c(C(C)C)ccc1,4,0,62.98078537,127.6546478,-0.26755,-0.00936,-7.28041007,-0.254698704,-3.767554387,7.025711366,1.010179989,0.989922599,4.021572806,2.063180719,2.180884656,13.77710683,14.6999619,-2806.636418,-2806.384977,-2806.65758,6.842061627,0.575847647,3.13310699,3.708954637,2.19531994,0.45551447
DARSIA_spec_1_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(C(O)=O)cc2,2,0,-29.74079323,-121.3711166,-0.31709,-0.03096,-8.628462826,-0.842464944,-4.735463885,7.785997882,1.440060641,0.694415201,2.67352005,1.587038699,1.711534566,13.30096481,14.23061181,-1080.504407,-1080.191355,-1080.533798,8.518583193,0.799770257,3.859406468,4.659176725,2.812340179,0.355575761
DASMEQ_spec_0_BB,[Si](CC[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1c2ccccc2ncc1)O)(c1ccccc1)(c1ccccc1)c1ccccc1,4,0,40.80636597,113.2625198,-0.29029,-0.00385,-7.899197306,-0.10476389,-4.001980598,7.794433416,1.02739018,0.973340041,3.40278557,1.91772244,2.416365178,13.63164855,14.93544242,-1907.13055,-1906.850235,-1907.141715,7.627763591,0.303815281,3.661974155,3.965789436,2.147405359,0.465678264
DASWOM_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NC,2,0,25.40241623,-125.6423492,-0.29938,-0.00841,-8.146548932,-0.228847874,-4.187698403,7.917701058,1.107443801,0.902980358,3.155433944,1.436655347,3.108396269,13.15058146,15.62747351,-931.960872,-931.655985,-931.971737,8.296402112,0.295651861,4.000375125,4.296026986,2.306764652,0.433507597
DASYUS_spec_2_BA_2H,N([C@H](C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@]12C3(Oc4ccccc4O3)[C@H](CCC1)CCC2,2,0,41.28420639,117.8973999,-0.29039,0.03546,-7.901918446,0.964916244,-3.468501101,8.86683469,0.678398792,1.474059228,3.40006443,1.914613862,1.993598881,13.62853998,14.51267613,-1768.109701,-1767.827257,-1768.081981,7.685696662,-0.754300008,4.219998335,3.465698327,1.423112515,0.702685128
DATKAL_spec_0_BA_2H,c1ccc(F)c(c1F)C(=O)NC(=O)Nc1nncs1,2,0,24.43545914,-133.6721344,-0.3298,-0.01622,-8.97431972,-0.441368908,-4.707844314,8.532950812,1.298718261,0.769989943,2.327663156,1.480539479,1.581233021,13.19446559,14.10031027,-1352.084501,-1351.753794,-1352.10283,8.99900046,0.498757751,4.250121355,4.748879105,2.653083392,0.376919928
DATTUN_spec_1_BA_2H,S(=O)(=O)(NC(=O)NC)c1ccc(cc1)C,2,0,13.98259258,-117.7081909,-0.33496,0.02074,-9.114730544,0.564364436,-4.275183054,9.67909498,0.944158012,1.059144749,2.187252332,1.483044914,1.587936592,13.19697103,14.10701384,-1083.613684,-1083.280579,-1083.596151,9.064253397,-0.477097476,4.770675437,4.29357796,1.932096613,0.517572462
DATWOK01_spec_0_BA_2H,S(=O)(=O)(NC(=O)Nc1ccccc1)c1ccc(cc1)C,2,0,-47.19978333,-91.46964264,-0.30677,0.01611,-8.347641178,0.438375654,-3.954632762,8.786016832,0.890000587,1.123594764,2.954341698,1.57072549,1.750610663,13.28465161,14.26968791,-1275.348876,-1275.044243,-1275.337203,8.289490416,-0.317638672,4.303564544,3.985925872,1.845865781,0.541751199
DAVBAF_spec_0_BB,C=C[C@@H](C1)[C@H](C2)CC[N@@]1[C@@H]2[C@H](OS(c3c(C)cc(C)cc3C)=O)c4c5c(ncc4)ccc(OC)c5,4,0,32.68848038,90.50786591,-0.29347,-0.00229,-7.985729558,-0.062314106,-4.024021832,7.923415452,1.021829021,0.978637306,3.316253318,1.860331124,2.20027431,13.57425724,14.71935156,-1858.948848,-1858.662518,-1858.959977,7.791440162,0.302835671,3.744302246,4.047137916,2.187233327,0.457198593
DAVHOZ_spec_0_BA_2H,S=C(NCCCNC(=S)NC(=O)c1ccccc1)NC(=O)c1ccccc1,2,0,-19.74415016,-20.19733238,-0.29993,-0.00927,-8.161515202,-0.252249678,-4.20688244,7.909265524,1.118805521,0.893810391,3.140467674,1.707812292,2.770924146,13.42173841,15.29000139,-1902.043091,-1901.742545,-1902.053464,8.178277425,0.282263852,3.948006786,4.230270638,2.266357512,0.441236652
DAZNEA_spec_0_BA_2H,O=C(OC(C)(C)C)N[C@@H](COCc1ccccc1)C1(NC(=O)Nc2ccc(Br)cc2)COC1,2,0,11.54554081,48.8431282,-0.30163,0.03315,-8.207774582,0.90205791,-3.652858336,9.109832492,0.732361107,1.365446622,3.094208294,1.816528426,1.909977474,13.53045454,14.42905472,-4047.317631,-4047.020074,-4047.28683,8.09694255,-0.838138332,4.467540441,3.629402109,1.474251867,0.678310147
DAZSIH_spec_0_BA_1H,Oc1c(c2c(O)c(C3=NC(N(C)C)=NC(N(C)C)=N3)cc4c2cccc4)c5ccccc5cc1,1,0,-47.43339539,43.60091019,-0.26351,-0.00077,-7.170476014,-0.020952778,-3.595714396,7.149523236,0.904197496,1.105953074,4.131506862,1.797076603,1.940487323,13.51100272,14.45956457,-1468.239045,-1467.976431,-1468.252008,7.1460946,0.352741378,3.396676611,3.749417989,2.069395599,0.483232882
DEDNIJ_spec_0_LB_E,N1C([C@H](CC1(C)C)O)(C)C,8,0,53.61611938,-32.62568665,-0.30615,0.09401,-8.33077011,2.558143714,-2.886313198,10.88891382,0.382536037,2.614132798,2.971212766,1.501312948,2.248256905,13.21523906,14.76733415,-445.105104,-444.798285,-445.015987,8.348974537,-2.424998334,5.386986435,2.961988101,0.814311825,1.228030797
DEFQIR_spec_0_LB_E,S([C@@]1(C(=O)OC)CN[C@](C1)(C)C(=O)OC)C(C)(C)C,8,0,24.3063221,-2.610410213,-0.3048,0.05227,-8.29403472,1.422339878,-3.435847421,9.716374598,0.607482111,1.646139009,3.007948156,1.643834844,2.510375942,13.35776096,15.02945319,-1263.177214,-1262.874719,-1263.130975,8.231312443,-1.258227925,4.744770184,3.486542259,1.280986903,0.780648106
DEHMUY_spec_0_BB,C1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=C5N=CN(CC6=COC=C6)C5=NC=N1,4,0,-58.47225571,31.77591324,-0.27113,0.0163,-7.377826882,0.44354582,-3.467140531,7.821372702,0.7684753,1.301277999,3.924155994,1.775845709,2.024194872,13.48977182,14.54327212,-1770.597665,-1770.339484,-1770.589875,7.025466463,-0.211976806,3.618721634,3.406744829,1.603592581,0.623599792
DEJMAI_spec_0_LB_E,N1(C(=O)[C@@H]2[C@H](C1=O)CN[C@@]2(c1ccc(Cl)cc1)C(=O)OCC)c1ccccc1,8,0,-34.46875763,16.08550072,-0.31838,0.03317,-8.663565532,0.902602138,-3.880481697,9.56616767,0.78705176,1.270564467,2.638417344,1.695965153,1.770937091,13.40989127,14.29001434,-1682.393564,-1682.079451,-1682.367093,8.547454488,-0.720312969,4.633883729,3.913570759,1.652613335,0.605102221
DEMDOP_spec_0_BA_2H,S=C(NC(=O)/C=C/c1ccccc1)NC(=O)NC(C)(C)C,2,0,23.84672546,-36.29935455,-0.32023,-0.03829,-8.713906622,-1.041924506,-4.877915564,7.671982116,1.5507114,0.644865318,2.588076254,1.674089236,2.514281123,13.38801535,15.03335837,-1296.042539,-1295.724403,-1296.086766,8.65692595,1.203478588,3.726723681,4.930202269,3.261161343,0.306639229
DETTEB_spec_0_LB_E,N1C(CC[C@]1(C[C@]1(C)NC(CC1)(C)C)C)(C)C,8,0,53.49664688,72.44216156,-0.28921,0.0894,-7.869808994,2.43269916,-2.718554917,10.30250815,0.358676777,2.7880255,3.432173882,1.711276135,2.508921692,13.42520225,15.02799894,-699.238176,-698.955291,-699.152269,7.697696889,-2.33764974,5.017673314,2.680023575,0.715722797,1.397188973
DEVSAB_spec_1_LB,CC1=CC(C)=CC(C(C2=CC(C=CC=C3)=C3C4=C2C=CC=C4)N(C(C)C)P5OC6=CC=C7C(C=CC=C7)=C6C8=C(O5)C=CC9=C8C=CC=C9)=C1,6,0,25.63030052,128.0381317,-0.27801,0.00458,-7.565041314,0.124628212,-3.720206551,7.689669526,0.899904524,1.111228996,3.736941562,1.960780277,2.03500029,13.67470639,14.55407754,-2322.487683,-2322.220361,-2322.492613,7.274205871,0.134152202,3.570026834,3.704179036,1.921686162,0.520376334
DEVVUV_spec_0_BA_2H,c1(ccc(cc1)NC(=O)Nc1c(ccc(c1)OC)O)OC,2,0,-38.57856369,-55.48176956,-0.26994,0.04522,-7.345445316,1.230499508,-3.057472904,8.575944824,0.54502103,1.834791587,3.95653756,1.592540698,1.763977103,13.30646681,14.28305435,-991.672281,-991.404036,-991.631034,7.299321993,-1.122388616,4.210855304,3.088466689,1.132623398,0.882906005
DEYTOT_spec_0_LB_E,FC(F)([C@H]1N[C@@]2(c3c(N(C)C2=O)cccc3)[C@@H](c4ncc([N+]([O-])=O)cc4)C1)F,8,0,-37.22687912,9.468073845,-0.30631,-0.04389,-8.335123934,-1.194308346,-4.76471614,7.140815588,1.589630737,0.629076915,2.966858942,1.693943542,1.810632936,13.40786966,14.32971018,-1439.203993,-1438.90436,-1439.24677,8.153433416,1.164022058,3.494705679,4.658727737,3.105232045,0.322037125
DIDVES_spec_0_BA_2H,Oc1c(cc(CNC(=O)NCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1C(C)(C)C)C(C)(C)C,2,0,56.70175171,108.6691284,-0.28769,0.05962,-7.828447666,1.622343668,-3.103051999,9.450791334,0.509424627,1.962998933,3.47353521,1.933361206,1.993305205,13.64728732,14.51238245,-1545.534792,-1545.251095,-1545.479998,7.719792546,-1.491021452,4.605406999,3.114385547,1.053044534,0.949627454
DIFBEC_spec_0_LB_E,O(c1cc2cc([C@@H]3[C@H](N[C@]4([C@H]3C(=O)c3ccccc3)c3c(NC4=O)cccc3)c3ccccc3)c(Cl)nc2cc1)C,8,0,-26.07889938,96.13175201,-0.29341,-0.00162,-7.984096874,-0.044082468,-4.014089671,7.940014406,1.014665406,0.985546559,3.317886002,1.847586149,1.925951349,13.56151226,14.44502859,-2161.493588,-2161.206834,-2161.500972,7.802977796,0.200928978,3.801024409,4.001953387,2.106751915,0.474664336
DIGXOH_spec_0_LB_E,O=C([C@]1(C[C@@](C)([C@H](C2=C(N(C)C)N=C3C=CC=CN3C2=O)N1)C(OC)=O)Cc4ccccc4)OC,8,0,-2.338543892,80.07418823,-0.28163,-0.00165,-7.663546582,-0.04489881,-3.854222696,7.618647772,0.974912677,1.025732892,3.638436294,1.839666619,2.139751725,13.55359273,14.65882897,-1604.076698,-1603.809337,-1604.086715,7.275267115,0.272576594,3.501345261,3.773921855,2.033859146,0.491676133
DIGXUN_spec_0_LB_E,O=C([C@@H]1[C@H](C2=C(N(C)C)N=C3C=CC=CN3C2=O)N[C@@](C(OC)=O)(Cc4ccccc4)[C@@H]1C(OC)=O)OC,8,0,-2.299199343,80.56248474,-0.28156,-0.0023,-7.661641784,-0.06258622,-3.862114002,7.599055564,0.981432787,1.018918476,3.640341092,1.858426236,2.113319907,13.57235235,14.63239715,-1792.65126,-1792.383917,-1792.661929,7.27477731,0.290318426,3.492229442,3.782547868,2.048500623,0.488161921
DILGOV_spec_0_BA_2H,S=C(Nc1ncccc1)NC(=O)[C@@H]1C(C1)(C)C,2,0,30.92674828,-66.35619354,-0.30448,-0.00052,-8.285327072,-0.014149928,-4.1497385,8.271177144,1.040984211,0.960629364,3.016655804,1.560734873,2.914130391,13.27466099,15.43320764,-1104.033803,-1103.729146,-1104.039854,8.29014349,0.164656181,4.062743654,4.227399835,2.199364628,0.454676768
DILJAK_spec_0_BA_2H,O=C(O)[C@@H](NC(=S)NC(=O)c1c(cccc1)C)Cc1ccccc1,2,0,-19.78289223,-29.51632118,-0.30085,-0.00288,-8.18654969,-0.078368832,-4.132459261,8.108180858,1.053085756,0.949590282,3.115433186,1.663902499,2.991407471,13.37782861,15.51048472,-1430.240554,-1429.939829,-1430.249432,8.183148265,0.241582809,3.970782728,4.212365537,2.234323134,0.447562837
DILKUF_spec_0_LB_E,O=C([C@]1(Cc2ccccc2)N[C@@H]([C@@](C)(C(OC)=O)C1)C3=C(N(C)C)N=C4C=CC=CN4C3=O)OC,8,0,-1.101878285,81.15441895,-0.27616,-0.00076,-7.514700224,-0.020680664,-3.767690444,7.49401956,0.947121312,1.055830955,3.787282652,1.838871428,2.076495213,13.55279754,14.59557246,-1604.078234,-1603.816,-1604.087249,7.135754268,0.245310771,3.445221748,3.690532519,1.9766551,0.505905153
DILVAY_spec_0_LB_E,C1[C@](C(=O)OC)([C@H]([C@H](/C=C/CC)NC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl)NC(=O)C1,8,0,4.990550041,-7.495054722,-0.34472,0.00285,-9.380313808,0.07755249,-4.651380659,9.457866298,1.143774999,0.87429783,1.921669068,1.713552527,1.757422206,13.42747864,14.27649945,-3942.747802,-3942.403016,-3942.751073,9.382109761,0.089008489,4.646550636,4.735559125,2.413136322,0.41439847
DIQTOO_spec_0_LB_E,[C@@H]1(C[C@H]2C[C@@H]1NC2=O)c1ccccc1,8,0,9.965970039,-69.16676331,-0.32039,0.04424,-8.718260446,1.203832336,-3.757214055,9.922092782,0.711374997,1.405728348,2.58372243,1.470459614,1.598687807,13.18438573,14.11776505,-595.115536,-594.794107,-595.072658,8.746533091,-1.166770409,4.95665175,3.789881341,1.448881352,0.690187639
DISVAD_spec_1_BA_2H,O=C(Nc1ccccc1)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1,2,0,-64.91153717,-17.8847599,-0.28236,-0.00261,-7.683410904,-0.071021754,-3.877216329,7.61238915,0.987390829,1.012770193,3.618571972,1.695722254,1.891853938,13.40964837,14.41093118,-1218.727185,-1218.451032,-1218.736953,7.514509744,0.265800955,3.624354395,3.89015535,2.087724736,0.478990349
DISVEH_spec_2_BA_2H,c1ccccc1NC(=S)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1,2,0,-64.16139984,-18.11342621,-0.28279,-0.00552,-7.695111806,-0.150206928,-3.922659367,7.544904878,1.019711763,0.98066928,3.60687107,1.697864764,1.882975664,13.41179088,14.40205291,-1541.671385,-1541.394975,-1541.684078,7.521503074,0.3453943,3.588054387,3.933448687,2.156045715,0.463812058
DITMAW_spec_0_BA_2H,S=C(NC(=O)c1occc1)NCCO,2,0,21.09861565,-122.581604,-0.29483,-0.00691,-8.022737062,-0.188030774,-4.105383918,7.834706288,1.075610016,0.929704991,3.279245814,1.450317182,3.185642759,13.1642433,15.70472,-1044.290821,-1043.991972,-1044.299806,8.132099679,0.244494429,3.943802625,4.188297054,2.223974407,0.449645462
DIWDEU_spec_0_BA_2H,O=C(Nc1cc([N+]([O-])=O)ccc1)Nc2cc([N+]([O-])=O)ccc2,2,0,-24.80430984,-122.602562,-0.32208,-0.03096,-8.764247712,-0.842464944,-4.803356328,7.921782768,1.456252506,0.686694097,2.537735164,1.572014603,1.683895108,13.28594072,14.20297235,-1096.42223,-1096.103624,-1096.450296,8.669715308,0.763715152,3.953000078,4.71671523,2.813989644,0.355367335
DIWPIJ_spec_0_BA_2H,C(c1ccccc1)NC(=S)NC(=O)c1ccco1,2,0,-35.56693268,-114.3449478,-0.29909,-0.01144,-8.138657626,-0.311298416,-4.224978021,7.82735921,1.140259365,0.876993455,3.16332525,1.538639518,3.024153388,13.25256563,15.54323063,-1160.799281,-1160.499761,-1160.814188,8.150358528,0.40564034,3.872359094,4.277999434,2.363065861,0.423179064
DIWSUA_spec_0_LB_E,N1C(=O)[C@H](O)C[C@@H]1C[C@@H](O)c1ccccc1,8,0,9.372695923,-61.59544373,-0.33296,0.03941,-9.060307744,1.072401274,-3.993953235,10.13270902,0.787137103,1.27042671,2.241675132,1.528648448,1.628437583,13.24257456,14.14751483,-746.796498,-746.46246,-746.75778,9.089641633,-1.053570985,5.071606309,4.018035324,1.591666119,0.628272467
DIXLUS_spec_0_BB,N#C/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C(C#N)/N=P(c4ccccc4)(c5ccccc5)c6ccccc6,4,0,-7.977897644,109.7822571,-0.24186,0.00853,-6.581349204,0.232113242,-3.174617981,6.813462446,0.739579869,1.35211901,4.720633672,1.894941446,2.076927673,13.60886756,14.59600492,-2444.038535,-2443.81625,-2444.038333,6.048686049,-0.005496703,3.027091376,3.021594673,1.508053976,0.663106239
DIXNEE_spec_0_BA_2H,S=C(Nc1ncccn1)NC(=O)OC,2,0,42.69203186,-125.6719589,-0.29516,-0.00629,-8.031716824,-0.171159706,-4.101438265,7.860557118,1.070012951,0.934568127,3.270266052,1.434171739,3.122188465,13.14809785,15.64126571,-1039.276249,-1038.979714,-1039.283553,8.069132499,0.198752066,3.935190217,4.133942282,2.171366294,0.460539524
DIZNAB_spec_0_BB,O=C(N(C)C(C(C(OCC)=O)=C/1C(OCC)=O)=O)C1=C(NC)/N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-11.41191387,90.89710999,-0.2563,0.00837,-6.97428182,0.227759418,-3.373261201,7.202041238,0.78997681,1.265859943,4.327701056,1.884460739,2.330048072,13.59838685,14.84912532,-2195.800153,-2195.56006,-2195.794551,6.53326666,-0.152438263,3.342852462,3.190414199,1.522463656,0.656830129
DIZNEF_spec_0_BB,O=C(N(C(C(C(OCC)=O)=C1C(N2C)=O)=O)C)C1=C2N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-59.25176239,50.88111877,-0.27297,-0.0228,-7.427895858,-0.62041992,-4.024157889,6.807475938,1.189416376,0.840748472,3.874087018,1.843349651,2.141607251,13.55727577,14.6606845,-2040.724929,-2040.466951,-2040.75937,7.019942549,0.937187827,3.041377361,3.978565188,2.60227178,0.384279616
DMAZNO_spec_0_LB_E,C1[C@H]2[C@]([C@@H](C)NC2=O)(C)CC(=O)C1,8,0,55.96883011,-30.75208855,-0.33466,0.04195,-9.106567124,1.14151823,-3.982524447,10.24808535,0.773827521,1.292277636,2.195415752,1.503701375,1.829022733,13.21762749,14.34809998,-595.370303,-595.029444,-595.326539,9.275250593,-1.19087971,5.233065151,4.042185441,1.561156098,0.640550936
DOBHAF_spec_0_BA_2H,Clc1cc(c(c(NC(=S)NC(=O)c2ccccc2)c1Cl)Cl)Cl,2,0,-56.76373672,-133.1596375,-0.30863,-0.01717,-8.398254382,-0.467219738,-4.43273706,7.931034644,1.23875123,0.807264587,2.903728494,1.545926863,2.77220532,13.25985298,15.29128257,-2962.118336,-2961.812351,-2962.141113,8.326280229,0.619794058,3.853243086,4.473037143,2.59626253,0.385169061
DOBHEJ_spec_0_BA_2H,c1(ccccc1)C(=O)NC(=S)Nc1c(cc(Cl)cc1Cl)Cl,2,0,-55.3943634,-131.9757233,-0.30545,-0.01544,-8.31172213,-0.420144016,-4.365933073,7.891578114,1.20770341,0.828017866,2.990260746,1.543821719,2.80704186,13.25774783,15.32611911,-2502.517099,-2502.213816,-2502.537907,8.252755026,0.566214811,3.843270107,4.409484919,2.529559035,0.39532582
DODWEY_spec_0_LB_E,S=C1N[C@H](C(=O)O)CC1,8,0,42.91842651,-120.1665802,-0.28998,0.03391,-7.890761772,0.922738574,-3.484011599,8.813500346,0.688621793,1.452175941,3.411221104,1.268924488,3.335756054,12.9828506,15.8548333,-798.201762,-797.902072,-798.166492,8.154984466,-0.959746078,4.557365272,3.597619194,1.41999413,0.704228263
DODWIC_spec_0_LB_E,S=C1N[C@H](C(=O)OC)CC1,8,0,38.23174667,-116.1089401,-0.28708,0.03699,-7.811848712,1.006549686,-3.402649513,8.818398398,0.656469757,1.52329942,3.490134164,1.330453606,3.411620744,13.04437972,15.93069799,-837.503106,-837.206923,-837.465492,8.059554086,-1.0235296,4.541541843,3.518012243,1.362578016,0.733902931
DODWUR_spec_0_LB_E,[C@H]1(C[C@H]2CCCC[C@@H]2N1)C(=O)OC(C)(C)C,8,0,56.43327713,2.582160473,-0.304,0.08491,-8.2722656,2.310519974,-2.980872813,10.58278557,0.419813983,2.382007366,3.029717276,1.607318321,2.262903286,13.32124444,14.78198053,-714.516711,-714.212918,-714.434801,8.26663284,-2.228885774,5.247759307,3.018873533,0.868332261,1.1516329
DOFGUD_spec_0_BA_2H,Nc1ccc(NC2=C(C(=O)C2=O)Nc2ccc(N)cc2)cc1,2,0,-47.4507637,-71.39508057,-0.25234,0.01603,-6.866524676,0.436198742,-3.215162967,7.302723418,0.707768343,1.412891676,4.4354582,1.583204581,1.798820547,13.2971307,14.31789779,-987.592976,-987.344601,-987.584546,6.758631475,-0.229392102,3.494011788,3.264619687,1.525143924,0.655675825
DOGBUX_spec_0_LB,Ic1c(c2ccccc2)[n+]([O-])cc2c1cccc2,6,0,-49.58435822,-115.943306,-0.28779,-0.0139,-7.831168806,-0.37823846,-4.104703633,7.452930346,1.130333381,0.884694743,3.47081407,1.509630704,2.309406875,13.22355682,14.82848412,-1005.321602,-1005.042687,-1005.341959,7.589667631,0.55394247,3.517862581,4.071805051,2.356487212,0.424360461
DOGPIA_spec_0_BA_2H,S=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](C(C)(C)C)CN=P(c2ccc(OC)cc2)(c3ccc(OC)cc3)c4ccc(OC)cc4,2,0,27.19675827,99.09127808,-0.28949,0.01338,-7.877428186,0.364088532,-3.756669827,8.241516718,0.856187561,1.167968382,3.42455469,1.960608281,2.563692425,13.6745344,15.08276967,-3123.469855,-3123.20071,-3123.467792,7.323812253,-0.056137118,3.689974686,3.633837567,1.789277243,0.558884881
DOGPOG_spec_0_BA_2H,COc1ccc(P(c2ccc(OC)cc2)(c3ccc(OC)cc3)=NC[C@H](NC(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)=S)c5ccccc5)cc1,2,0,-2.573586226,110.970253,-0.28638,0.00582,-7.792800732,0.158370348,-3.817215192,7.95117108,0.916288411,1.091359433,3.509182144,1.952859729,3.182722761,13.66678584,15.70180001,-3197.255,-3196.97814,-3197.259796,7.533748204,0.130505874,3.701621165,3.832127039,1.983617041,0.504129567
DOGTAX_spec_0_BA_2H,C(=O)(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C3)C2)Nc1c(cccc1)F,2,0,68.84439087,22.96332741,-0.2948,0.05035,-8.02192072,1.37009399,-3.325913365,9.39201471,0.588888543,1.698114206,3.280062156,1.647535095,1.848625099,13.36146121,14.36770234,-945.144272,-944.851882,-945.095312,7.956341246,-1.332270144,4.644305695,3.312035551,1.180970872,0.846760935
DOJQIE_spec_0_LB_E,C1(=O)[C@H](c2ccccc2N1Cc1ccccc1)[C@H]1[C@H](C#N)C(=O)N[C@@]1(c1ccccc1)O,8,0,-31.27258301,60.55574417,-0.3016,0.02271,-8.20695824,0.617970894,-3.794493673,8.824929134,0.815767584,1.225839344,3.095024636,1.74918189,1.879258003,13.46310801,14.39833525,-1393.428129,-1393.136275,-1393.411205,7.941755936,-0.460525734,4.201140835,3.740615101,1.665285917,0.600497482
DOJQOK_spec_0_LB_E,c1ccccc1CN1C(=O)[C@H](c2cc(C)ccc12)[C@@H]1[C@@](c2ccc(cc2)Cl)(NC(=O)[C@H]1C#N)O,8,0,-22.83696556,76.3335495,-0.30746,0.01446,-8.366417044,0.393476844,-3.9864701,8.759893888,0.907085409,1.10243202,2.935565832,1.773391754,1.860083955,13.48731787,14.3791612,-1892.358048,-1892.060988,-1892.351681,8.083418484,-0.173254984,4.128336734,3.95508175,1.894548901,0.527830134
DOJXEG_spec_0_BA_2H,Clc1ncccc1NC(=O)Nc1sc(nn1)C(F)(F)F,2,0,24.89429092,-133.5664673,-0.33118,-0.00763,-9.011871452,-0.207622982,-4.609747217,8.80424847,1.206790646,0.828644142,2.290111424,1.474013777,1.574902376,13.18793989,14.09397962,-1852.971431,-1852.642537,-1852.979916,8.949666192,0.230888729,4.359388731,4.59027746,2.416697439,0.413787835
DOKTIH_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)Cl)Nc1nc(ccc1)C,2,0,-29.69168663,-90.85932159,-0.29259,-0.0135,-7.961783526,-0.3673539,-4.164568713,7.594429626,1.141865382,0.875759977,3.34019935,1.565077174,3.055336668,13.27900329,15.57441391,-1638.663858,-1638.374595,-1638.681772,7.871251198,0.48746502,3.691893089,4.179358109,2.365593177,0.422726955
DOKWOQ_spec_0_BA_2H,S=C(NC[C@@H]1CCCO1)NC[C@@H]1CCCO1,2,0,49.33680344,-25.2698307,-0.28113,0.06652,-7.649940882,1.810102328,-2.919919277,9.46004321,0.450628417,2.219123258,3.652041994,1.572841209,3.384703583,13.28676732,15.90378083,-1089.416094,-1089.132122,-1089.354995,7.727275681,-1.662589329,4.694932505,3.032343176,0.979258501,1.021180821
DOMHUK_spec_0_LB_E,Fc1ccc([N+]([O-])=O)c([C@]2(C(OC)=O)N[C@H]3N(c4c([C@@]3(C(OC(C)C)=O)C2)cccc4)C(OCC)=O)c1,8,0,-7.979099274,71.18799591,-0.29804,-0.02322,-8.110085656,-0.631848708,-4.370967182,7.478236948,1.277396948,0.782842014,3.19189722,1.831889828,1.937935098,13.54581594,14.45701234,-1834.29671,-1834.009179,-1834.321015,7.824121053,0.661373077,3.581373988,4.242747065,2.513128022,0.397910489
DOMJAS_spec_0_LB_E,O=C(OC(C)C)[C@]1([C@H](N2C(OCC)=O)N[C@](c3cc(C)ccc3[N+]([O-])=O)(C(OC)=O)C1)c4c2cccc4,8,0,-6.853518009,72.45825195,-0.29514,-0.01688,-8.031172596,-0.459328432,-4.245250514,7.571844164,1.190076786,0.840281915,3.27081028,1.847481941,1.958356452,13.56140806,14.4774337,-1774.361856,-1774.077361,-1774.381007,7.741507243,0.521125522,3.610190861,4.131316382,2.363832787,0.423041767
DORKOL_spec_0_LB_E,O=C([C@H]1NCCC1)Nc2cc([N+]([O-])=O)cc([N+]([O-])=O)c2,8,0,23.74462509,-75.56974792,-0.3371,-0.04754,-9.17296294,-1.293629956,-5.233296448,7.879332984,1.737925772,0.575398568,2.129019936,1.601436867,1.66062581,13.31536298,14.17970306,-1021.413337,-1021.066667,-1021.459842,9.433376038,1.265466157,4.083954941,5.349421098,3.503504139,0.28542852
DORKUR_spec_0_LB_E,Fc1c(NC(=O)[C@@H]2CCCN2)c(F)c(F)c(F)c1F,8,0,2.56710887,-104.5299759,-0.32294,0.0267,-8.787649516,0.72654438,-4.030552568,9.514193896,0.853743059,1.171312597,2.51433336,1.491412562,1.595936229,13.20533868,14.11501347,-1108.608522,-1108.285343,-1108.582146,8.794153041,-0.717727886,4.755940464,4.038212577,1.714399175,0.583294728
DOSKUR_spec_0_LB_E,N1[C@](C[C@H]2[C@@H]1c1c(OC2)ccc2c1cccc2)(c1ccccc1)C(=O)OC,8,0,-29.36421204,45.17220688,-0.27864,0.01946,-7.582184496,0.529533844,-3.526325326,8.11171834,0.766481884,1.304662278,3.71979838,1.70621429,1.892079696,13.4201404,14.41115694,-1169.577171,-1169.30455,-1169.562733,7.418399079,-0.392878193,3.905638636,3.512760443,1.579701437,0.633031013
DOSKUS_spec_1_LB_E,O=C1[C@H](Cc2ccccc2)[NH2+]C(C)(C)N1C,8,1,38.50310898,-21.99800301,-0.45104,-0.08348,-12.27342986,-2.271607672,-7.272518764,10.00182218,2.643994674,0.378215588,-0.97144698,1.723709036,1.52041354,13.43763515,14.03949079,-691.38462,-690.933887,-691.47091,12.26507596,2.348071706,4.958502125,7.306573831,5.38328106,0.185760318
DOWCID_spec_0_BA_2H,S=C(Nc1nccs1)Nc1cc(Cl)c(cc1)F,2,0,23.4988308,-132.6712189,-0.30098,-0.0043,-8.190087172,-0.11700902,-4.153548096,8.073078152,1.068487228,0.935902624,3.111895704,1.456980555,1.953492311,13.17090667,14.47256956,-1906.019276,-1905.722178,-1906.028819,8.084452517,0.25967839,3.912387063,4.172065454,2.224489789,0.449541286
DOWHIH_spec_0_LB_E,c1(ncccn1)N1CCN(CC1)[C@@H]1C[C@@H](NC1)C(=O)N1CC(CC1)(F)F,8,0,42.80610275,18.3483696,-0.28846,0.03032,-7.849400444,0.825049648,-3.512175398,8.674450092,0.711017753,1.406434643,3.452582432,1.725074775,2.173086357,13.43900089,14.6921636,-1265.782123,-1265.49921,-1265.753354,7.698458808,-0.782844767,4.240651787,3.457807021,1.409739586,0.709350869
DOWROY_spec_0_BA_2H,O=C(NC(=O)NC(=O)c1ncccc1)c1ncccc1,2,0,-12.47964573,-135.2904968,-0.34001,-0.01882,-9.252148114,-0.512118548,-4.882133331,8.740029566,1.363566661,0.73337082,2.049834762,1.545858725,1.692597327,13.25978484,14.21167457,-946.174963,-945.837067,-946.195152,9.194623214,0.549370955,4.32262613,4.871997084,2.745594331,0.364219866
DOXMOV_spec_0_BA_2H,FC(F)(c1c(NC(=O)NC(=O)c2c(Cl)nccc2)cccc1)F,2,0,-59.29086685,-114.1710663,-0.32009,-0.018,-8.710097026,-0.4898052,-4.599951113,8.220291826,1.287031573,0.776981716,2.59188585,1.573491237,1.686914101,13.28741735,14.20599135,-1613.489474,-1613.17301,-1613.511009,8.61142849,0.585997499,4.012715495,4.598712994,2.635143362,0.379485995
DOXZAS_spec_1_LB,P(=O)(Cc1[n+]([O-])c(ccc1)CP(=O)(c1c(C(F)(F)F)cccc1)c1c(cccc1)C(F)(F)F)(c1c(C(F)(F)F)cccc1)c1c(cccc1)C(F)(F)F,6,0,-48.22687912,92.66069031,-0.29933,0.00279,-8.145188362,0.075919806,-4.034634278,8.221108168,0.990029168,1.010071251,3.156794514,1.901723731,2.296811586,13.61564985,14.81588883,-3509.172854,-3508.889893,-3509.177106,7.699764955,0.115702873,3.792031041,3.907733914,2.013483563,0.496651683
DUBMOD_spec_0_BA_2H,S=C(NCc1ncccc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-26.80403709,-89.25807953,-0.2942,-0.02128,-8.00559388,-0.579058592,-4.292326236,7.426535288,1.24042126,0.806177734,3.296388996,1.565048555,2.996516947,13.27897467,15.51559419,-1270.214413,-1269.921433,-1270.235212,7.972395972,0.565969908,3.703213032,4.26918294,2.460825615,0.406367682
DUBMUJ_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)NCc2cccnc2,2,0,-26.65728188,-89.26989746,-0.31186,-0.03188,-8.486147204,-0.867499432,-4.676823318,7.618647772,1.435469719,0.696636082,2.815835672,1.573888915,2.610624274,13.28781503,15.12970152,-1270.202834,-1269.893303,-1270.233917,8.422771854,0.845811946,3.788479954,4.6342919,2.834469454,0.352799709
DUBSOJ_spec_0_LB_E,O=C1N[C@@H](CC1)[C@@H](O)c1ccccc1,8,0,12.28556252,-74.98378754,-0.32652,0.03555,-8.885066328,0.96736527,-3.958850529,9.852431598,0.795361904,1.257289285,2.416916548,1.476591843,1.635577902,13.19051796,14.15465515,-632.254063,-631.922828,-632.21941,9.013368079,-0.942956644,4.978162362,4.035205717,1.63543131,0.611459493
DUBTEA_spec_0_LB_E,N1[C@](CO)(C)CCC1=O,8,0,44.80392838,-99.17463684,-0.33651,0.08602,-9.156908214,2.340724628,-3.408091793,11.49763284,0.50510787,1.979775132,2.145074662,1.400522108,1.58141586,13.11444822,14.10049311,-440.519953,-440.175449,-440.436595,9.374436146,-2.268287881,5.821362013,3.553074132,1.084311177,0.922244483
DUBTIE_spec_0_LB_E,O[C@H](c1ccccc1)[C@@]1(NC(=O)CC1)C,8,0,0.660374284,-37.30659103,-0.32659,0.0414,-8.886971126,1.12655196,-3.880209583,10.01352309,0.751784676,1.330168109,2.41501175,1.520173592,1.607290208,13.23409971,14.12636745,-671.572842,-671.245929,-671.528821,8.895760408,-1.197873039,5.046816724,3.848943684,1.467694222,0.681340831
DUBTOK_spec_0_LB_E,[C@@H]1(CC(=O)N[C@@H]1[C@@H](O)c1ccccc1)c1ccccc1,8,0,-18.5512352,5.289725304,-0.3155,0.03608,-8.5851967,0.981787312,-3.801704694,9.566984012,0.755356054,1.323878977,2.716786176,1.598781532,1.69636595,13.31270765,14.2154432,-863.307729,-862.993415,-863.275371,8.55292398,-0.880506481,4.71671523,3.836208749,1.560036683,0.641010568
DUBTUQ_spec_1_LB_E,O=C1N[C@@H]2[C@H](O)CCC[C@@H]2C1,8,0,48.57256317,-88.97550964,-0.32877,0.08509,-8.946291978,2.315418026,-3.315436976,11.26171,0.488030785,2.049051067,2.355690898,1.458903671,1.698815056,13.17282979,14.2178923,-517.948634,-517.613238,-517.871684,9.126594714,-2.09391723,5.610255972,3.516338742,1.10196738,0.907467878
DUBVAY_spec_0_LB_E,[C@@]1(CC[C@@H]2C(=O)N[C@]1(C2)C)(O)C,8,0,55.43413162,-30.97745323,-0.32372,0.08779,-8.808874408,2.388888806,-3.209992801,11.19776321,0.460094288,2.17346754,2.493108468,1.516299725,1.769476357,13.23022584,14.2885536,-557.265728,-556.937812,-557.182776,8.923053442,-2.257240053,5.590146748,3.332906695,0.993557731,1.006484041
DUDMIZ_spec_0_LB_E,C1(=O)N[C@@H]([C@H](c2ccccc2)O)CC1,8,0,13.02439976,-74.59077454,-0.32593,0.04394,-8.869011602,1.195668916,-3.836671343,10.06468052,0.731272442,1.3674794,2.432971274,1.47788848,1.589323514,13.1918146,14.10840076,-632.251923,-631.925937,-632.208828,8.87053544,-1.172675283,5.021605362,3.848930079,1.475052467,0.677941987
DUGXUB_spec_0_LB_E,S1C(=NC(=O)[C@@]21[C@H](c1c(OC)cc(OC)cc1)[C@H](N[C@@]12C(=O)N(c2c1cccc2)C)C(F)(F)F)c1ccccc1,8,0,-43.98232651,65.43859863,-0.28793,-0.02827,-7.834978402,-0.769266278,-4.30212234,7.065712124,1.309723373,0.763520008,3.467004474,1.844379381,1.929140395,13.5583055,14.44821764,-2282.557745,-2282.26544,-2282.597401,7.954028277,1.079095278,3.437466499,4.516561778,2.967204233,0.337017583
DUGZOX_spec_1_LB_E,S1[C@@]2([C@@]3(N[C@@H]([C@H]2c2ccc(cc2)C)C(F)(F)F)C(=O)N(c2c3cccc2)C)C(=O)N=C1c1ccccc1,8,0,-42.74123383,65.52436066,-0.30138,-0.03806,-8.200971732,-1.035665884,-4.618318808,7.165305848,1.48834321,0.671888039,3.101011144,1.823137635,1.914155307,13.53706375,14.43323255,-2092.811289,-2092.518125,-2092.860691,7.97740287,1.344297583,3.316552643,4.660850226,3.275015832,0.305342035
DUJFIY_spec_0_LB_E,S(=O)(=O)(N/N=C/1\CC(=O)N[C@H]1[C@H](CC)C)c1ccc(cc1)C,8,0,39.76819229,-3.12069416,-0.33419,0.00963,-9.093777766,0.262045782,-4.415865992,9.355823548,1.042124852,0.959577922,2.20820511,1.671042344,1.748958132,13.38496846,14.26803538,-1372.414355,-1372.086443,-1372.410766,8.922944597,-0.097661715,4.510303156,4.412641441,2.158547199,0.463274558
DUKJUP_spec_2_BA_2H,N([C@H](c1ccnc2c1cc(cc2)OC)[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,20.21215057,80.69989014,-0.29021,-0.00151,-7.897020394,-0.041089214,-3.969054804,7.85593118,1.00264346,0.99736351,3.404962482,1.860557887,3.069056057,13.574484,15.5881333,-2413.599176,-2413.306157,-2413.609226,7.973457217,0.27347457,3.849991323,4.123465893,2.208183025,0.452861012
DULLIG_spec_0_BB,N#Cc1ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,4,0,-59.56437683,27.52190399,-0.27006,0.00454,-7.348710684,0.123539756,-3.612585464,7.47225044,0.873282677,1.145104588,3.953272192,1.699697118,2.065378762,13.41362323,14.58445601,-1414.965331,-1414.707647,-1414.968605,7.011942398,0.089090124,3.461426137,3.550516261,1.820949692,0.549163991
DULLOM_spec_0_BB,O=[N+](c1ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1)[O-],4,0,-59.90969086,26.86319923,-0.27665,-0.00539,-7.52803381,-0.146669446,-3.837351628,7.381364364,0.997462447,1.002544009,3.773949066,1.714218731,2.067331621,13.42814485,14.58640887,-1527.248596,-1526.98562,-1527.256071,7.155945126,0.203405215,3.476269956,3.679675171,1.947491066,0.513481175
DUMFIC_spec_0_LB_E,[N@]12[C@]3(CCC1)/C(=N/Cc1c(cccc1)Br)/N[C@H]([C@H]2C(=O)NC(C)(C)C)C3,8,0,40.48408127,35.31895447,-0.30146,0.0457,-8.203148644,1.24356098,-3.479793832,9.446709624,0.640909142,1.560283564,3.098834232,1.740937231,1.922546224,13.45486335,14.44162347,-3646.904202,-3646.610345,-3646.863223,7.99626037,-1.115095961,4.555678165,3.440582205,1.299214461,0.769695866
DUMKII_spec_0_BA_2H,O=C(NCc(c1ccc2ccc3)ccc4c1c2c3cc4)Nc5ccc([N+]([O-])=O)cc5,2,0,-64.83513641,19.98916435,-0.27648,-0.02312,-7.523407872,-0.629127568,-4.07626772,6.894280304,1.205053885,0.82983841,3.778575004,1.712440118,1.906412068,13.42636623,14.42548931,-1314.733076,-1314.461431,-1314.754463,7.391840753,0.581970212,3.404935271,3.986905482,2.334172908,0.428417276
DUMQOS_spec_1_BA_2H,S=C(NC(c1c(Cl)cccc1Cl)=O)Nc2cccc([N+]([O-])=O)c2,2,0,-28.19634438,-129.8090973,-0.3159,-0.02894,-8.59608126,-0.787497916,-4.691789588,7.808583344,1.409531574,0.709455552,2.705901616,1.572432287,1.8919449,13.2863584,14.41102215,-2247.424002,-2247.11315,-2247.452216,8.458718113,0.76774244,3.845487836,4.613230276,2.767125328,0.361385872
DUMXOZ_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2)cc1,2,0,-64.60049438,-18.9312706,-0.3027,-0.04701,-8.23689078,-1.279207914,-4.758049347,6.957682866,1.626908989,0.614662533,3.065092096,1.724021097,2.047765219,13.43794721,14.56684246,-2015.134596,-2014.820839,-2015.189042,8.53776723,1.481551884,3.528107673,5.009659557,3.556678425,0.281161207
DUNTIR_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](c1ccccc1)C,2,0,-28.96986389,-50.07865524,-0.29837,-0.00787,-8.119065418,-0.214153718,-4.166609568,7.9049117,1.098091664,0.910670787,3.182917458,1.60554929,3.015923445,13.3194754,15.53500069,-1202.329418,-1202.031027,-1202.341765,8.119636857,0.335979156,3.891828851,4.227808007,2.296396017,0.43546496
DUNTOX_spec_0_BA_2H,S=C(N[C@H](c1ccccc1)C)NC(=O)c1sccc1,2,0,-41.40744019,-77.39042664,-0.29917,-0.01735,-8.140834538,-0.47211779,-4.306476164,7.668716748,1.209181246,0.827005879,3.161148338,1.578702943,3.004604841,13.29262906,15.52368209,-1523.102374,-1522.803223,-1523.12333,8.140317521,0.570242098,3.785037712,4.35527981,2.505716411,0.399087461
DUNTUC_spec_0_BA_2H,O=C(NC(=O)Nc1ccccc1)c1ccccc1,2,0,-39.56082916,-118.2971497,-0.29851,-0.00618,-8.122875014,-0.168166452,-4.145520733,7.954708562,1.080199357,0.925755041,3.179107862,1.533267827,1.74844677,13.24719394,14.26752402,-800.745456,-800.449264,-800.754538,8.059798989,0.247133935,3.906332527,4.153466462,2.208117656,0.452874419
DUNWIT_spec_0_BA_2H,O=C(NC(NC1=NC(c2ccccc2)=NN1)=S)OCC,2,0,3.344540358,-109.8456345,-0.29745,-0.00403,-8.09403093,-0.109661942,-4.101846436,7.984368988,1.053630175,0.949099621,3.207951946,1.575529339,1.74114683,13.28945545,14.26022408,-1287.59938,-1287.306225,-1287.609765,7.977157967,0.282590389,3.847283789,4.129874178,2.216610687,0.451139213
DUNZOC_spec_0_BA_2H,S=C(Nc1c(cccc1)NC(=S)NC(=O)CCC)NC(=O)CCC,2,0,27.32469177,-22.04669952,-0.296,0.00382,-8.0545744,0.103947548,-3.975313426,8.158521948,0.968503666,1.032520614,3.247408476,1.69855796,1.979198669,13.41248407,14.49827592,-1788.945066,-1788.654406,-1788.948224,7.909265524,0.085933601,3.911665962,3.997599563,2.0427105,0.489545631
DUQTIU_spec_0_BA_2H,O1[C@H]([C@](O)(CNC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C,2,0,7.666707039,38.35174561,-0.31254,-0.00873,-8.504650956,-0.237555522,-4.371103239,8.267095434,1.155577777,0.865367974,2.79733192,1.833412895,2.455024995,13.54733901,14.97410224,-2412.359244,-2412.05066,-2412.376057,8.397002658,0.457505268,3.969748695,4.427253963,2.46874288,0.405064459
DUTMUB_spec_0_LB_E,O[C@@]12[N@]3C[C@]4([C@H]([C@@H](N[C@@]14C(=O)c1c2cccc1)c1ccccc1)c1ccccc1)C(=O)/C(=C/c1ccccc1)/C3,8,0,12.86542034,121.6778793,-0.30909,-0.01771,-8.410771626,-0.481913894,-4.44634276,7.928857732,1.246709464,0.802111502,2.89121125,1.86172402,2.04979346,13.57565014,14.56887071,-1685.804683,-1685.507868,-1685.832122,8.076751691,0.746653605,3.665049043,4.411702648,2.655233262,0.376614746
DUTNAI_spec_0_LB_E,O=C1[C@@]23N[C@@H](c4ccccc4)[C@H](c4ccc(cc4)C)[C@@]42C[N@]([C@]3(c2ccccc12)O)C/C(=C\c1ccc(cc1)C)/C4=O,8,0,15.52950859,121.0514908,-0.30282,-0.01541,-8.240156148,-0.419327674,-4.329741911,7.820828474,1.198508897,0.83437011,3.061826728,1.895555833,2.084827143,13.60948195,14.60390439,-1764.444482,-1764.150656,-1764.47019,7.995416817,0.699550671,3.647933073,4.347483744,2.590592333,0.386012105
DUVZID_spec_0_BB,N#CC([C@H]1[C@]2(C(OCC)=O)C[C@@H](C)O1)=C(C#N)C=C2N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-14.33191013,90.19881439,-0.27176,-0.02078,-7.394970064,-0.565452892,-3.980211478,6.829517172,1.159824554,0.862199371,3.907012812,1.859771564,2.199588645,13.57369768,14.71866589,-1967.573215,-1967.318942,-1967.605187,6.919124312,0.870002881,3.024560716,3.894563596,2.507409676,0.398817955
DZSNON_spec_0_LB_E,N1C(=O)CC[C@]21C(=O)NCC2,8,0,40.19409943,-99.30510712,-0.32942,0.07126,-8.963979388,1.939084364,-3.512447512,10.90306375,0.565771594,1.767497715,2.338003488,1.364039003,1.562420181,13.07796512,14.08149743,-532.795766,-532.462363,-532.723408,9.072362394,-1.968962481,5.520662438,3.551699956,1.142487222,0.875283313
EABGOD_spec_1_BA_1H,OC([C@H]1[C@H](C(O)(c2ccc(cc2)C)c2ccc(cc2)C)OC(O1)(C)C)(c1ccc(cc1)C)c1ccc(cc1)C,1,0,31.61454964,107.7307587,-0.30238,0.04597,-8.228183132,1.250908058,-3.488637537,9.47909119,0.641970397,1.557704226,3.073799744,1.898615174,1.996665071,13.61254129,14.51574232,-1657.595736,-1657.301863,-1657.556075,7.996695752,-1.079231335,4.537963544,3.458732208,1.318083362,0.758677356
EABGUJ_spec_1_BA_1H,OC([C@@H]1[C@@H](C(O)(c2ccc(F)cc2)c2ccc(cc2)F)OC(O1)(C)C)(c1ccc(cc1)F)c1ccc(cc1)F,1,0,8.94760704,109.8138123,-0.31979,0.02637,-8.701933606,0.717564618,-3.992184494,9.419498224,0.845986519,1.182051932,2.60004927,1.833869146,1.897879961,13.54779526,14.41695721,-1897.340045,-1897.025987,-1897.315946,8.545957861,-0.655767529,4.600862695,3.945095166,1.69139756,0.591227056
EBEPEJ_spec_0_BA_2H,c1(ccc(cc1)OC)CNC(=O)NCc1ccc(cc1)OC,2,0,-21.59308434,-16.77345657,-0.29313,0.05287,-7.976477682,1.438666718,-3.268905482,9.4151444,0.567476323,1.762188059,3.325505194,1.643979228,1.746158992,13.35790534,14.26523624,-995.080121,-994.786263,-995.02952,7.996287581,-1.376924051,4.686605816,3.309681765,1.168648892,0.855688999
EBEQOS_spec_0_BA_2H,n1(cncc1)CCCNC(=S)Nc1ccc(Cl)cn1,2,0,-21.57608604,-69.89794159,-0.29744,0.00205,-8.093758816,0.05578337,-4.018987723,8.149542186,0.990992006,1.009089876,3.20822406,1.567909339,2.515199926,13.28183545,15.03427717,-1597.924669,-1597.628625,-1597.927941,8.055771702,0.089035701,3.983368,4.072403701,2.081714758,0.48037321
EBEQUY_spec_0_BA_2H,N(C(=S)NCc1occc1)c1ncc(Cl)cc1,2,0,3.593222618,-131.677002,-0.29389,0.00345,-7.997158346,0.09387933,-3.951639508,8.091037676,0.96498468,1.036285882,3.30482453,1.489013971,2.625507856,13.20294009,15.1445851,-1523.098266,-1522.805587,-1523.099066,7.964205341,0.02176912,3.97121811,3.99298723,2.007437841,0.498147429
EBERAF_spec_0_BA_2H,C(c1cccs1)CNC(=S)Nc1ccc(Cl)cn1,2,0,-16.18960762,-97.96109009,-0.29075,0.00651,-7.91171455,0.177146214,-3.867284168,8.088860764,0.924474241,1.081695904,3.390268326,1.52759409,2.706569735,13.24152021,15.22564698,-1885.403781,-1885.11415,-1885.402431,7.881264993,-0.03673539,3.959000191,3.922264802,1.942935139,0.51468522
EBERIN_spec_0_BA_2H,s1c(CCNC(=S)Nc2ccc(Br)cn2)ccc1,2,0,-16.16781616,-97.95966339,-0.29134,0.00602,-7.927769276,0.163812628,-3.881978324,8.091581904,0.931199603,1.07388362,3.3742136,1.52767532,2.672906113,13.24160143,15.19198336,-3999.407582,-3999.117765,-3999.407807,7.886326314,0.006122565,3.940101874,3.946224439,1.976178259,0.506027225
EBEROT_spec_0_BA_2H,o1c(ccc1)CNC(=S)Nc1ncccc1,2,0,3.184333086,-131.3713379,-0.28946,0.01438,-7.876611844,0.391299932,-3.742655956,8.267911776,0.847098638,1.180500069,3.425371032,1.481458401,2.840593087,13.19538452,15.35967033,-1063.490198,-1063.200875,-1063.478229,7.872883882,-0.325693247,4.099288565,3.773595318,1.736889389,0.575741902
EBERUZ_spec_0_BA_2H,S=C(Nc1nccs1)NCCc1ccc(Br)s1,2,0,11.64663506,-125.5996475,-0.29699,0.00963,-8.081513686,0.262045782,-3.909733952,8.343559468,0.916037072,1.091658875,3.22046919,1.485790901,1.878133824,13.19971702,14.39721107,-4320.178103,-4319.881917,-4320.172416,8.05963572,-0.154751232,4.107193476,3.952442244,1.901760872,0.525828465
EBESAG_spec_0_BA_2H,Clc1cnc(cc1)NC(=S)NCCCN1CCCC1=O,2,0,30.85446358,-40.18483734,-0.28448,0.01672,-7.741099072,0.454974608,-3.643062232,8.19607368,0.809650019,1.235101558,3.560883804,1.601771637,2.767582964,13.31569775,15.28666021,-1658.356109,-1658.073029,-1658.344425,7.703003112,-0.317937998,4.010470555,3.692532557,1.699899862,0.588269946
EBESEK_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)NCCCN1CCCC1=O,2,0,30.86642647,-40.1877594,-0.28506,0.01599,-7.756881684,0.435110286,-3.660885699,8.19199197,0.817999099,1.222495234,3.545101192,1.601852862,2.740965859,13.31577898,15.2600431,-3772.359871,-3772.076604,-3772.350043,7.708091644,-0.267433639,3.987762642,3.720329002,1.73541521,0.576230976
EBESOU_spec_0_BA_2H,Brc1cnc(NC(=S)N[C@H](c2ccccc2)Cc2ccccc2)cc1,2,0,-52.12548447,-16.49599457,-0.29403,0.00235,-8.000967942,0.06394679,-3.968510576,8.064914732,0.976394464,1.024176229,3.301014934,1.670946162,2.711075469,13.38487228,15.23015272,-3909.686239,-3909.397057,-3909.690952,7.869047075,0.128247328,3.870399873,3.998647201,2.065572029,0.484127392
EBESUA_spec_0_BA_2H,N(C(=S)Nc1ncc(cc1)C)C[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,2,0,48.93224716,47.8865242,-0.28225,0.01695,-7.68041765,0.46123323,-3.60959221,8.14165088,0.800154423,1.249758761,3.621565226,1.699091101,2.889727692,13.41301722,15.40880494,-1263.532783,-1263.252159,-1263.521073,7.636171914,-0.318645494,3.977408704,3.65876321,1.682822815,0.594239626
EBETEL_spec_0_BA_2H,S=C(Nc1ccc(cn1)Br)NCC1CCCCC1,2,0,37.37401962,-27.66037369,-0.29139,0.00361,-7.929129846,0.098233154,-3.915448346,8.027363,0.954904852,1.047224756,3.37285303,1.600278011,2.782701628,13.31420413,15.30177887,-3642.964094,-3642.674795,-3642.966277,7.872230809,0.059402486,3.906414161,3.965816647,2.013061216,0.496755882
EBETIP_spec_0_BA_2H,S=C(Nc1ncccc1)NCCc1c(cccc1)Cl,2,0,-24.09108734,-65.30276489,-0.29054,0.01412,-7.906000156,0.384224968,-3.760887594,8.290225124,0.853069445,1.172237507,3.39598272,1.559306594,2.80940324,13.27323271,15.32848049,-1564.636297,-1564.346706,-1564.625838,7.880176537,-0.284604033,4.082390285,3.797786252,1.766511702,0.566087391
EBETOV_spec_0_BA_2H,S=C(Nc1ccccn1)NCC1CCCCC1,2,0,37.13833237,-27.02960205,-0.28533,0.0164,-7.764228762,0.44626696,-3.658980901,8.210495722,0.815306511,1.226532583,3.537754114,1.591816913,2.954631833,13.30574303,15.47370908,-1069.351058,-1069.065078,-1069.337444,7.781916172,-0.370456,4.076186086,3.705730086,1.684471119,0.593658145
EBETUB_spec_0_BA_2H,S=C(Nc1ncccc1)NCCN1CCCCC1,2,0,43.03095245,-14.63812065,-0.28314,0.02024,-7.704635796,0.550758736,-3.57693853,8.255394532,0.774916886,1.290460975,3.59734708,1.61109975,2.938419764,13.32502586,15.45749701,-1124.693492,-1124.409948,-1124.676548,7.715629202,-0.461069962,4.088349582,3.62727962,1.609103769,0.62146396
EBEVAJ_spec_0_BA_2H,N1([C@@H](CCCC1)C)CCCNC(=S)Nc1ccc(Br)cn1,2,0,46.18099594,1.141479731,-0.29133,0.00403,-7.927497162,0.109661942,-3.90891761,8.037159104,0.950562051,1.052009176,3.374485714,1.680325093,2.699657057,13.39425121,15.2187343,-3776.93444,-3776.644554,-3776.937207,7.8882039,0.075293944,3.906454978,3.981748922,2.02924705,0.49279362
EBOKUE_spec_0_LB_E,C([C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](CC(=O)N2)O1)OC(=O)C)OC(=O)C)OC(=O)C,8,0,16.27933502,-7.031785488,-0.34512,0.06109,-9.391198368,1.662344426,-3.864426971,11.05354279,0.675520785,1.48033935,1.910784508,1.643924613,1.765100624,13.35785073,14.28417787,-1201.640023,-1201.290074,-1201.581037,9.522602219,-1.60509164,5.563846929,3.958755289,1.408355014,0.710048241
EBOWUQ_spec_2_BA_2H,N(c1c(NC(=O)Nc2cc(c(cc2)Br)C)cccc1)C(=O)Nc1ccc(c(c1)C)Br,2,0,-66.34591675,-15.30275249,-0.28377,0.02342,-7.721778978,0.637290988,-3.542243995,8.359069966,0.750531612,1.332388914,3.580203898,1.721822698,1.883453585,13.43574881,14.40253083,-6368.39171,-6368.11368,-6368.374932,7.565585542,-0.456552869,4.011069206,3.554516337,1.574964896,0.634934787
EBUCEL_spec_2_BA_2H,S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC,2,0,-4.423180103,-95.97646332,-0.29574,0.01044,-8.047499436,0.284087016,-3.88170621,8.331586452,0.90424814,1.105891133,3.25448344,1.598756841,1.909797574,13.31268296,14.42887482,-1782.143575,-1781.85253,-1782.139382,7.919741913,-0.1140974,4.016919657,3.902822256,1.895982851,0.527430931
EBUCIP_spec_0_BA_2H,S=C(NC(=O)OCC)Nc1c(NC(=S)NC(=O)OCC)cccc1,2,0,-12.90443993,-61.88305283,-0.29354,0.02177,-7.987634356,0.592392178,-3.697621089,8.580026534,0.796757543,1.255086957,3.31434852,1.648684774,2.035982519,13.36261089,14.55505976,-1860.785605,-1860.491772,-1860.762571,7.995607296,-0.626787388,4.311197342,3.684409954,1.574374314,0.635172964
EBUCOV_spec_1_BA_2H,S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC,2,0,-3.985472441,-95.57526398,-0.29675,0.00409,-8.07498295,0.111294626,-3.981844162,8.186277576,0.968393924,1.032637623,3.226999926,1.593367351,1.784505995,13.30729347,14.30358324,-1782.142803,-1781.850764,-1782.12516,7.946790045,-0.48009073,4.213440387,3.733349657,1.653980878,0.604601911
EBUZOT_spec_0_LB_E,O1c2c(cc(cc2)C)C(=O)[C@]2([C@@H]1[C@@](C(=O)OCC)(C)NC2)C#N,8,0,-29.12094116,-5.020917416,-0.32,-0.01834,-8.707648,-0.499057076,-4.603352538,8.208590924,1.290772971,0.774729579,2.594334876,1.667230434,1.734825239,13.38115655,14.25390248,-1069.097322,-1068.782485,-1069.121192,8.567155542,0.649536118,3.958809712,4.60834583,2.682226835,0.372824545
ECAQII_spec_1_LB_E,O=C1[C@@]2(C(C#N)([C@H]([C@@H]([C@@](C2)(N1)O)C)c1ccccc1)C#N)C#N,8,0,-31.67741394,7.284027576,-0.34931,0.01379,-9.505214134,0.375245206,-4.564984464,9.88045934,1.054560443,0.948262384,1.796768742,1.604044737,1.723855566,13.31797085,14.24293281,-1025.686537,-1025.309417,-1025.67597,10.26196317,-0.287542864,5.274753016,4.987210152,2.357671063,0.424147378
ECAQOO_spec_1_LB_E,O[C@]12NC(=O)[C@](C2)(C#N)C([C@H](C1)C(C)C)(C#N)C#N,8,0,0.538949728,-32.63815308,-0.3776,0.01895,-10.27502464,0.51565603,-4.879684305,10.79068067,1.103327938,0.906348843,1.026958236,1.559128632,1.58212148,13.27305475,14.10119873,-873.267134,-872.888993,-873.251107,10.28974601,-0.436117108,5.362931558,4.92681445,2.263081335,0.441875413
ECATAF_spec_1_BA_2H,S=C(N[C@@H]1[C@H](CCCC1)NC(=S)Nc1c2c(ccc1)cccc2)Nc1cccc2c1cccc2,2,0,3.133822918,65.29498291,-0.2782,-0.00665,-7.57021148,-0.18095581,-3.875583645,7.38925567,1.016350581,0.983912459,3.731771396,1.819541547,2.392027855,13.53346766,14.9111051,-2099.361918,-2099.087923,-2099.375275,7.455787543,0.36346267,3.546162437,3.909625106,2.155170377,0.464000438
ECATEJ_spec_1_BA_2H,C(=S)(N[C@H]1[C@H](NC(=S)Nc2c3c(ccc2)cccc3)CCCC1)Nc1cccc2c1cccc2,2,0,3.133499146,65.29457092,-0.27823,-0.00665,-7.571027822,-0.18095581,-3.875991816,7.390072012,1.016452379,0.98381392,3.730955054,1.819547188,2.392935047,13.5334733,14.91201229,-2099.361908,-2099.08788,-2099.375271,7.456685519,0.363625938,3.54652979,3.910155729,2.155532129,0.463922568
ECATIN_spec_1_BA_2H,N(c1c2c(cccc2)ccc1)C(=S)N[C@H]1[C@@H](CCCC1)NC(=S)Nc1c2c(ccc1)cccc2,2,0,5.107375145,67.82979584,-0.28233,-0.00346,-7.682594562,-0.094151444,-3.888373003,7.588443118,0.99621519,1.003799189,3.619388314,1.816912806,1.967473928,13.53083892,14.48655117,-2099.369632,-2099.093796,-2099.37552,7.50588373,0.160220723,3.672831504,3.833052227,2.000131147,0.499967215
ECATOT_spec_0_BA_2H,O=C(Nc1nc2c(cccc2)[nH]1)Nc1ccccc1,2,0,-35.60712814,-93.93130493,-0.28364,0.0303,-7.718241496,0.82450542,-3.446868038,8.542746916,0.695379331,1.438064025,3.58374138,1.527543988,1.75954662,13.2414701,14.27862387,-835.022261,-834.740934,-834.994398,7.655301528,-0.758191238,4.206746383,3.448555145,1.413507198,0.70746014
ECATUZ_spec_1_BA_2H,n1c(c[nH]c1NC(=O)Nc1ccccc1)C(C)(C)C,2,0,21.80859756,-34.39921188,-0.27805,0.04143,-7.56612977,1.127368302,-3.219380734,8.693498072,0.596101375,1.677567007,3.735853106,1.595286871,1.949912259,13.30921299,14.4689895,-838.64746,-838.372323,-838.600908,7.486862962,-1.266745093,4.376804027,3.110058934,1.104969119,0.905002668
ECAVEL_spec_1_BA_2H,O=C(Nc1ccc(cc1)C(F)(F)F)Nc1nc(c[nH]1)C(C)(C)C,2,0,20.66711044,-34.43896866,-0.28581,0.01803,-7.777290234,0.490621542,-3.643334346,8.267911776,0.802735051,1.245741044,3.524692642,1.637652701,1.943611111,13.35157882,14.46268836,-1175.752302,-1175.469999,-1175.723705,7.681859854,-0.778164406,4.23001213,3.451847724,1.408418268,0.710016352
ECISOZ_spec_1_BB,N#CC(C#N)(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)C(C#N)(N=P(c4ccccc4)(c5ccccc5)c6ccccc6)C#N,4,0,-10.89622879,107.002243,-0.31968,0.01678,-8.698940352,0.456607292,-4.12116653,9.155547644,0.927525814,1.078137109,2.603042524,,,,,-2629.695667,-2629.395067,,,,,,,
ECORUL_spec_2_LB_C,N1([C]SC2=C1CCCCC2)c1c(cccc1C(C)C)C(C)C,7,0,38.29262161,43.8146286,-0.43675,-0.14018,-11.88457895,-3.814494052,-7.849536501,8.070084898,3.81750775,0.261951007,-0.582596074,2.438100293,1.684760643,14.15202641,14.20383789,-1231.793286,-1231.365095,-1231.94192,11.65167658,4.044539228,3.803568675,7.848107903,8.096711657,0.12350693
ECUDOV_spec_0_BB,ClC(Cl)(C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=O)Cl,4,0,-53.27322388,-25.92698097,-0.32887,0.00704,-8.949013118,0.191568256,-4.378722431,9.140581374,1.048795987,0.953474281,2.352969758,1.651901289,1.819467329,13.3658274,14.33854457,-2623.156365,-2622.836769,-2623.156506,8.696654594,0.003836807,4.346408893,4.350245701,2.177042948,0.459338664
ECUSAY_spec_0_LB_E,OC([C@H]1NCCC1)(c1ccccc1)c1ccccc1,8,0,-13.83374023,3.540780783,-0.31164,0.04582,-8.480160696,1.246826348,-3.616667174,9.726987044,0.672370663,1.487274885,2.82182218,1.606621448,1.726813123,13.32054756,14.24589037,-789.251026,-788.943312,-789.208592,8.37332874,-1.154688548,4.764008644,3.609320096,1.367251041,0.731394579
EDOLUF_spec_0_BA_2H,S=C(NC[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C3)C2)CNC(=S)NC(C)(C)C)NC(C)(C)C,2,0,56.70390701,88.28498077,-0.276,0.06024,-7.5103464,1.639214736,-2.935565832,9.149561136,0.470926781,2.123472352,3.791636476,1.844373898,3.612246663,13.55830001,16.13132391,-1877.992467,-1877.715789,-1877.940936,7.528795729,-1.402230653,4.465513191,3.063282538,1.050685499,0.951759591
EDUCUE_spec_0_LB_E,[C@H]1(CC[C@@H]2[C@H]1[C@H](C(=O)N2)c1ccccc1)Cl,8,0,9.672763824,-68.00096893,-0.32017,0.04598,-8.712273938,1.251180172,-3.730546883,9.96345411,0.698401372,1.431841402,2.589708938,1.512321688,1.637535884,13.2262478,14.15661313,-1094.061089,-1093.742908,-1094.017322,8.658150463,-1.190961344,4.924555904,3.73359456,1.415328469,0.706549767
EDUXAE_spec_0_BA_2H,n1c(nccc1)NC(=S)NC(=O)c1occc1,2,0,20.41769791,-134.7353973,-0.2941,-0.01566,-8.00287274,-0.426130524,-4.214501632,7.576742216,1.172141238,0.853139509,3.299110136,1.479205824,3.047963489,13.19313194,15.56704073,-1153.557606,-1153.265427,-1153.575598,7.950599641,0.489587509,3.730506066,4.220093575,2.386967005,0.418941694
EFACAR_spec_0_BA_2H,O=C(NC(=S)Nc1c(OC)cccc1)c1ccccc1,2,0,-47.06441879,-88.0243988,-0.2843,-0.01088,-7.73620102,-0.296060032,-4.016130526,7.440140988,1.083938089,0.922561916,3.565781856,1.584688113,1.831409347,13.29861423,14.35048659,-1238.225617,-1237.946284,-1238.241488,7.601041996,0.431872129,3.584584934,4.016457063,2.250180654,0.444408763
EFAKIH_spec_1_BA_2H,O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1,2,0,-45.19394302,-122.3299484,-0.29754,-0.0211,-8.096479956,-0.57416054,-4.335320248,7.522319416,1.249282343,0.800459564,3.20550292,1.548287095,1.810363175,13.26221321,14.32944042,-1583.302904,-1583.009465,-1583.329201,7.984886005,0.715578186,3.634653909,4.350232095,2.603345429,0.384121135
EFEJIL_spec_0_BA_1H,Oc1cccc2c1C1(CC2(C)C)c2c(O)cccc2C(C1)(C)C,1,0,-2.581797123,40.52184296,-0.30252,0.04682,-8.231992728,1.274037748,-3.47897749,9.506030476,0.636610855,1.57081833,3.069990148,1.693334594,1.802127881,13.40726071,14.32120513,-965.22278,-964.923619,-965.18028,8.140589635,-1.1564845,4.648537068,3.492052568,1.311641809,0.762403267
EFETEQ_spec_0_BA_2H,O=C(N[C@H](c1ccccc1)C)N[C@H](c1ccccc1)C,2,0,-13.69307327,-18.2437458,-0.3231,0.0489,-8.79200334,1.33063746,-3.73068294,10.1226408,0.68746859,1.454611911,2.509979536,1.623277626,1.704907512,13.33720374,14.22398476,-844.644382,-844.32145,-844.594081,8.787431825,-1.368760631,5.078096228,3.709335597,1.354756778,0.738139876
EFIBEB_spec_0_LB_E,OC[C@@]1(N[C@@H](N(C1=O)C)c1ccc(Br)cc1)C,8,0,8.819716454,-58.52606964,-0.32258,0.02372,-8.777853412,0.645454408,-4.066199502,9.42330782,0.877291642,1.139871796,2.524129464,1.550603698,1.674937227,13.26452981,14.19401447,-3300.534371,-3300.212306,-3300.516155,8.763839541,-0.495682862,4.629761202,4.134078339,1.845732746,0.541790247
EFIKIO_spec_0_BA_2H,O=C(N[C@H](c1ccccc1)C)NCCNC(=O)N[C@H](c1ccccc1)C,2,0,1.035575271,18.71494102,-0.31255,0.0449,-8.50492307,1.22179186,-3.641565605,9.72671493,0.68167928,1.466965521,2.797059806,1.738837426,1.835592863,13.45276354,14.35467011,-1147.363738,-1147.053697,-1147.319825,8.436649667,-1.194934208,4.815791938,3.62085773,1.36121025,0.734640369
EFIKOU_spec_0_BA_2H,O=C(NCCCCNC(=O)N[C@@H](C)c1ccccc1)N[C@H](c1ccccc1)C,2,0,17.74382973,52.92472458,-0.31671,0.04501,-8.618122494,1.224785114,-3.69666869,9.842907608,0.694172898,1.440563298,2.683860382,1.78440397,1.872035641,13.49833009,14.39111289,-1225.992309,-1225.677944,-1225.948179,8.554311761,-1.200839082,4.877575421,3.676736339,1.385769459,0.721620752
EFISOD_spec_1_BA_2H,O=C(NCc1ccccn1)NCc1ccccn1,2,0,-23.28559875,-85.01207733,-0.32318,0.03113,-8.794180252,0.847090882,-3.973544685,9.641271134,0.81882654,1.221259878,2.507802624,1.544234986,1.712236221,13.2581611,14.23131347,-798.094206,-797.773985,-798.061786,8.713661719,-0.882193588,4.797927654,3.915734066,1.59787458,0.625831346
EFOKOA_spec_0_LB_E,Brc1ccc([C@H]2[C@H](C(=O)N3C(=O)N(CC3)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](N[C@@H]2C(=O)OC)c2ccccc2)cc1,8,0,49.99594498,105.707901,-0.30241,0.04105,-8.228999474,1.11702797,-3.555985752,9.346027444,0.676492485,1.47821302,3.072983402,1.959858492,2.119969329,13.67378461,14.63904657,-4689.560662,-4689.266203,-4689.522865,8.012641633,-1.028509286,4.520575459,3.492066173,1.34878029,0.741410597
EFUSIK_spec_1_BA_2H,Cc1c2c(ccc1)sc(NC(Nc3ccc([N+]([O-])=O)cc3)=O)n2,2,0,-37.35518265,-90.93865204,-0.30097,-0.03188,-8.189815058,-0.867499432,-4.528657245,7.322315626,1.400426961,0.714067943,3.112167818,1.607273388,1.736478367,13.3211995,14.25555561,-1421.698668,-1421.403204,-1421.729384,8.03998909,0.835825362,3.602081864,4.437907226,2.733838554,0.365786048
EGAFUO_spec_0_LB_E,O=C(C1(C(OCC)=O)N[C@@H]([C@@H]([C@H]1c2ccccc2)[N+]([O-])=O)c3ccc(C(F)(F)F)cc3)OCC,8,0,-22.28320503,36.12066269,-0.33645,-0.00068,-9.15527553,-0.018503752,-4.586889641,9.136771778,1.151367085,0.868532732,2.146707346,1.788686465,1.865059243,13.50261258,14.38413649,-1750.763064,-1750.435437,-1750.76276,8.915189348,-0.008272266,4.461730807,4.453458541,2.222600806,0.44992335
EGAGAV_spec_0_LB_E,CCOC(C1(C(OCC)=O)N[C@H](c2ccccc2)[C@@H]([C@H]1c3ccccc3)[N+]([O-])=O)=O,8,0,-22.17827606,35.34740448,-0.32361,0.00722,-8.805881154,0.196466308,-4.304707423,9.002347462,1.029204109,0.97162457,2.496101722,1.762343167,1.834917484,13.47626928,14.35399473,-1413.658222,-1413.329924,-1413.649537,8.933448197,-0.236331009,4.584889603,4.348558594,2.062204708,0.484917912
EGOSAU_spec_0_BA_2H,c1(cc(cc(C)n1)C)NC(=S)Nc1cc(cc(n1)C)C,2,0,-19.47691536,-51.96320343,-0.28832,0.01014,-7.845590848,0.275923596,-3.784833626,8.121514444,0.881914677,1.133896539,3.456392028,1.620273019,2.298933066,13.33419913,14.81801031,-1199.720325,-1199.436951,-1199.716906,7.711003264,-0.093035777,3.90201952,3.808983744,1.859083109,0.537899567
EGOSEY_spec_0_BA_2H,c1(ncccc1)NC(=S)NC(=O)c1ccccc1,2,0,-19.31173515,-134.7971954,-0.30635,-0.01695,-8.33621239,-0.46123323,-4.39872281,7.87497916,1.228496099,0.814003399,2.965770486,1.533567736,2.882335306,13.24749385,15.40141255,-1139.736587,-1139.430268,-1139.758045,8.335368836,0.583902221,3.875733307,4.459635529,2.565753042,0.389749124
EGUQIJ_spec_0_LB_E,O=C1Nc2c([C@]31N[C@@H]([C@@H](c1ccc(OC)cc1)[C@@H]3C(=O)c1ncccc1)c1ccccc1)cccc2,8,0,-26.00976753,90.05916595,-0.28543,-0.00991,-7.766949902,-0.269664974,-4.018307438,7.497284928,1.076842805,0.928640648,3.535032974,1.811631651,1.920053864,13.52555777,14.43913111,-1548.240694,-1547.962183,-1548.258306,7.578674225,0.479247177,3.549713524,4.028960701,2.286455544,0.437358165
EGUTEI_spec_0_LB_E,C(N1C(=O)[C@]2(c3ccccc13)[C@@](CC(=O)OC)(N[C@@H]([C@H]2C(=O)c1ccccc1)C(=O)OCC)C(=O)OC)c1ccccc1,8,0,10.82462597,114.9389191,-0.30008,0.00815,-8.165596912,0.22177291,-3.971912001,8.387369822,0.940466754,1.063301808,3.136385964,1.894441686,1.987971816,13.6083678,14.50704906,-1988.257982,-1987.97015,-1988.258325,7.832311685,0.00933351,3.911489087,3.920822597,1.96508919,0.508882755
EGUTIM_spec_0_LB_E,C(N1C(=O)[C@]2([C@@H]([C@@H](C(=O)OCC)N[C@]2(CC(=O)OC)C(=O)OC)C(=O)c2ccc(Cl)cc2)c2cc(C)ccc12)c1ccccc1,8,0,11.12841702,115.5,-0.29414,-0.01157,-8.003961196,-0.314835898,-4.159398547,7.689125298,1.125004185,0.888885583,3.29802168,1.914760391,1.993464521,13.62868651,14.51254177,-2487.188937,-2486.907332,-2487.211254,7.662866297,0.607276814,3.527794742,4.135071555,2.423442692,0.412636124
EGUTOS_spec_0_LB_E,c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)N[C@@]2(C(=O)OC)CC(=O)OC,8,0,9.405747414,104.7200089,-0.29889,0.02034,-8.133215346,0.553479876,-3.789867735,8.686695222,0.826729676,1.209585224,3.16876753,1.872961866,1.959132877,13.58688798,14.47821012,-2370.695544,-2370.407016,-2370.686017,7.851250819,-0.259243008,4.055246914,3.796003906,1.776666866,0.562851719
EGUYAH_spec_0_BA_2H,O=C(c1ccccc1)NC(=S)NCCOCCOCCNC(=S)NC(=O)c1ccccc1,2,0,-0.706398666,24.62062454,-0.29696,-0.00653,-8.080697344,-0.177690442,-4.129193893,7.903006902,1.078718671,0.927025764,3.221285532,1.793788961,3.145339694,13.50771508,15.66441694,-2170.417941,-2170.118567,-2170.428413,8.146385664,0.284957781,3.930713941,4.215671722,2.260643783,0.442351868
EHOCEJ_spec_0_BA_2H,c1(=O)c(c(n(n1c1ccccc1)C)C)NC(=S)Nc1ccccc1,2,0,-54.58348465,-34.0651741,-0.28654,0.02157,-7.797154556,0.586949898,-3.605102329,8.384104454,0.775083545,1.290183499,3.50482832,1.652991306,1.809626479,13.36691742,14.32870372,-1389.203607,-1388.924251,-1389.189394,7.601667858,-0.386755628,3.994211743,3.607456115,1.629074829,0.613845345
EHUBIT_spec_0_LB_E,Brc1ccc([C@@]23NC(=O)C[C@@H]2c2c(C3=O)cccc2)cc1,8,0,-68.2714386,-66.48375702,-0.32297,-0.01876,-8.788465858,-0.510485864,-4.649475861,8.277979994,1.305730734,0.765854685,2.513517018,1.586262719,1.626215105,13.30018883,14.14529235,-3434.509147,-3434.190321,-3434.533664,8.675701816,0.667141894,4.004279961,4.671421855,2.724857198,0.366991709
EHUVOU_spec_0_LB,O=C(CC[C@](c1cccc[n+]1[O-])(c1ccccc1)C#N)C(O)(C)C,6,0,-23.66488457,17.71958542,-0.30195,0.00748,-8.21648223,0.203541272,-4.006470479,8.420023502,0.953192452,1.049106083,3.085500646,1.677081178,2.294524479,13.39100729,14.81360173,-1071.203602,-1070.909409,-1071.201252,8.0054034,-0.06394679,4.034675095,3.970728305,1.953897514,0.51179757
EJAHED_spec_0_BA_2H,N(C(=O)c1ccccc1)C(=S)Nc1ccc(cc1)C(=O)O,2,0,-36.07151031,-119.5357819,-0.30625,-0.02655,-8.33349125,-0.72246267,-4.52797696,7.61102858,1.346899117,0.742446102,2.968491626,1.588068008,2.880633416,13.30199412,15.39971066,-1312.290865,-1311.981722,-1312.322147,8.41221383,0.851227015,3.780493408,4.631720423,2.837306108,0.352446991
EJAJIK_spec_1_LB_C,N1([C]N(C(=N1)c1ccccc1)c1ccccc1c1ccccc1)c1c(c2ccccc2)cccc1,7,0,-34.86014175,87.39944458,-0.41569,-0.11316,-11.31150687,-3.079242024,-7.195374445,8.232264842,3.144542504,0.318011284,-0.00952399,2.13535534,1.770649905,13.84928145,14.28972715,-1397.920116,-1397.512812,-1398.048204,11.08331207,3.485453803,3.798929131,7.284382934,6.983841091,0.14318768
EJAJOQ_spec_0_LB_C,N1=C(N([C]N1c1c(cccc1)C(C)C)c1c(cccc1)C(C)C)c1ccccc1,7,0,1.222755075,61.04881287,-0.43457,-0.10956,-11.8252581,-2.981280984,-7.403269541,8.843977114,3.098628546,0.322723419,-0.523275222,2.240183252,1.745303595,13.95410937,14.26438084,-1171.710288,-1171.279249,-1171.833842,11.72917464,3.362077316,4.183548665,7.54562598,6.80480568,0.146954968
EJAWAP_spec_1_LB_C,N1(N=C(c2ccccc2)N([C]1)c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C,7,0,-45.17134094,54.32200241,-0.42757,-0.10481,-11.6347783,-2.852026834,-7.243402566,8.782751464,2.986927328,0.33479221,-0.332795422,2.17660947,1.749501168,13.89053558,14.26857841,-1171.729034,-1171.300079,-1171.846596,11.67246609,3.199026607,4.23671974,7.435746347,6.525133491,0.15325357
EJAWOD_spec_2_LB_C,N1(N=C2N([C]1)CCC2)c1c(C(C)C)cccc1C(C)C,7,0,8.039035797,15.10064507,-0.43066,-0.11613,-11.71886152,-3.160059882,-7.439460703,8.558801642,3.23325495,0.309285848,-0.416878648,2.279551109,1.631490351,13.99347722,14.1505676,-826.335799,-825.912388,-826.460075,11.52160609,3.381723946,4.069941069,7.451665016,6.821635813,0.146592405
EJAWUJ_spec_1_LB_C,N1=C(N([C]N1c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1,7,0,-51.13063049,23.60519028,-0.43199,-0.12098,-11.75505269,-3.292035172,-7.523543929,8.463017514,3.344180321,0.299026938,-0.45306981,2.167761472,1.670665758,13.88168759,14.189743,-1053.7644,-1053.337619,-1053.897813,11.6133085,3.630354508,3.991476998,7.621831506,7.277045006,0.137418416
EJAXAQ_spec_1_LB_C,N1=C(N([C]N1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1,7,0,1.017171264,60.92407227,-0.43346,-0.11943,-11.79505344,-3.249857502,-7.522455473,8.545195942,3.311061369,0.30201796,-0.493070568,2.178108422,1.746301889,13.89203454,14.26537913,-1171.710023,-1171.281194,-1171.843174,11.66903745,3.623225121,4.022906165,7.646131286,7.266304663,0.137621535
EJEFAB_spec_0_BA_2H,S=C(NCC1=CC=C[N+]([H])=C1)NCc2cccnc2,2,1,-22.93223572,-69.09544373,-0.40266,-0.16122,-10.95694232,-4.387021908,-7.671982116,6.569920416,4.479453773,0.223241505,0.345040552,2.287311303,1.534278672,14.00123742,14.05335592,-1121.420487,-1121.018599,-1121.582327,10.93593512,4.403892976,3.266021073,7.669914049,9.006001523,0.111037068
EJEWIC_spec_0_LB_E,[C@@H]([C@@H]1[C@H](C(=O)N1c1ccc(cc1)OC)c1ccccc1)(O)[C@@]1([C@@]2(c3c(ccc(c3)OC(F)(F)F)NC2=O)N[C@H](C1)Cc1ccccc1)C(=O)OCC,8,0,29.25081444,116.5000458,-0.27216,0.00923,-7.405854624,0.251161222,-3.577346701,7.657015846,0.835665596,1.196650915,3.896128252,1.958087805,2.040516597,13.67201392,14.55959384,-2498.394964,-2498.13157,-2498.395607,7.167319492,0.01749693,3.574911281,3.592408211,1.804995389,0.554018036
EJISEW_spec_1_BA_2H,O=C(Nc1ccncc1)NCCNC(=O)Nc1ccncc1,2,0,-16.40258598,-64.7743454,-0.32051,0.0339,-8.721525814,0.92246646,-3.899529677,9.643992274,0.788383652,1.26841798,2.580457062,1.612424501,1.719484867,13.32635062,14.23856211,-1022.178159,-1021.857397,-1022.129305,8.728383087,-1.329385735,5.028884411,3.699498676,1.360768048,0.734879101
EJIWIG_spec_0_LB_E,FC(F)(F)[C@H]1N[C@@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@H]2C(=O)N(C(=O)[C@@H]12)c1ccccc1,8,0,-41.56203461,65.90432739,-0.30873,0.01407,-8.400975522,0.382864398,-4.009055562,8.78383992,0.914891815,1.093025408,2.901007354,1.770843021,1.87956645,13.48476914,14.3986437,-1730.548216,-1730.24927,-1730.542725,8.134739184,-0.149417797,4.142078491,3.992660693,1.924316433,0.519665052
EKAXOD_spec_0_BA_2H,O=C(NC(=O)NCC)CCC(C)C,2,0,46.36536026,-75.00683594,-0.34089,0.04969,-9.276094146,1.352134466,-3.96197984,10.62822861,0.738471331,1.35414871,2.02588873,1.529527197,1.77359292,13.24345331,14.29267017,-613.863232,-613.519028,-613.814317,9.366272726,-1.331045631,5.348659178,4.017613547,1.508903267,0.662733007
EKECAY_spec_0_BA_2H,O=C(NC(=O)CCC(C)C)NCCC,2,0,51.15542984,-21.97138977,-0.33802,0.05137,-9.197997428,1.397849618,-3.900073905,10.59584705,0.717761232,1.39322097,2.103985448,1.563413333,1.798485956,13.27733945,14.3175632,-653.178653,-652.838748,-653.128057,9.249290917,-1.376787994,5.313039456,3.936251461,1.458117872,0.685815612
ELAJAE_spec_0_BA_2H,c1(ccccc1)CNC(=O)NC(=O)C,2,0,11.89820862,-115.1180191,-0.32372,0.04461,-8.808874408,1.213900554,-3.797486927,10.02277496,0.719406902,1.390033926,2.493108468,1.452799276,1.621813938,13.16672539,14.14089118,-648.327596,-648.003829,-648.281539,8.810153344,-1.25327545,5.031714397,3.778438947,1.418661688,0.704889692
ELATES_spec_0_BA_2H,c1(ccccc1)CNC(=O)NS(=O)(=O)C,2,0,13.89549637,-117.7521057,-0.33023,0.04181,-8.986020622,1.137708634,-3.924155994,10.12372926,0.76053991,1.314855391,2.315962254,1.476134752,1.615850764,13.19006087,14.13492801,-1083.618074,-1083.287732,-1083.576486,8.989068299,-1.131667703,5.060368001,3.928700298,1.52505569,0.655713759
ELIBAE_spec_0_BA_2H,O=C(Nc1ccc2c3c1cccc3C(=O)N(C2=O)CCCCC)Nc1ccc(cc1)C(F)(F)F,2,0,-48.01010132,38.50403976,-0.30428,-0.04364,-8.279884792,-1.187505496,-4.733695144,7.092379296,1.579714563,0.633025753,3.022098084,1.800867276,1.888786514,13.51479339,14.40786376,-1655.581633,-1655.285106,-1655.631615,8.068914808,1.360080195,3.354417306,4.714497501,3.313017532,0.301839634
ELIHIT_spec_1_LB_E,O=C1Nc2ccccc2[C@@]13C[C@@H](C(OC)=O)N[C@H]3c4ccc([N+]([O-])=O)cc4,8,0,-34.24285126,8.045642853,-0.30976,-0.02828,-8.429003264,-0.769538392,-4.599270828,7.659464872,1.380859662,0.724186554,2.872979612,1.689892912,1.789020067,13.40381903,14.30809731,-1274.641192,-1274.33686,-1274.668323,8.281299785,0.738272493,3.771513646,4.509786139,2.696287609,0.370880316
ELIROI_spec_0_BB,O=[N+](c1ccc(Sc2ccccc2N=P(c3ccccc3)(c4ccccc4)c5ccccc5)cc1)[O-],4,0,-35.85462952,83.84129333,-0.27024,-0.0214,-7.353608736,-0.58232396,-3.967966348,6.771284776,1.162612226,0.860132018,3.94837414,1.801289282,2.064203779,13.5152154,14.58328102,-2156.505116,-2156.251096,-2156.530693,6.912239828,0.695985978,3.108126925,3.804112903,2.32797362,0.429558132
ELOPIE_spec_0_BA_2H,N(c1cccc(c1)C)C(=S)Nc1cc(ccc1)C,2,0,-26.9708004,-49.56813431,-0.28866,0.01447,-7.854842724,0.393748958,-3.730546883,8.248591682,0.843597343,1.185399656,3.447140152,1.572932767,2.05972469,13.28685888,14.57880194,-1088.97015,-1088.685734,-1088.961852,7.739357542,-0.225800197,3.98257887,3.756778673,1.771890332,0.564369014
ELOPOK_spec_0_BA_2H,N(C(=S)Nc1ccc(C)cc1)c1ccc(cc1)C,2,0,-23.4685154,-42.51774216,-0.2793,0.01472,-7.60014402,0.400551808,-3.599796106,8.000695828,0.809837812,1.234815151,3.701838856,1.568678383,2.667262635,13.2826045,15.18633988,-1088.970768,-1088.693865,-1088.962565,7.534918294,-0.223215114,3.879066704,3.65585159,1.722740528,0.580470468
EMAVUK_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(cccc1)c1ccccc1,2,0,-58.4940567,-24.68650436,-0.29278,-0.01254,-7.966953692,-0.341230956,-4.154092324,7.625722736,1.131465412,0.883809606,3.335029184,1.649718671,1.947930146,13.36364479,14.46700739,-1354.746202,-1354.459725,-1354.76461,7.795440238,0.500907451,3.647266393,4.148173845,2.358937405,0.423919684
EMONAW_spec_1_LB_E,N1[C@H]([C@@H]2ON=C(Br)C2)CCC1,8,0,43.11689377,-97.91316223,-0.30554,0.04632,-8.314171156,1.260432048,-3.526869554,9.574603204,0.649573073,1.539472681,2.98781172,1.385380909,2.112559777,13.09930702,14.63163702,-3032.265478,-3031.955613,-3032.207775,8.431860461,-1.570179414,5.001019938,3.430840523,1.176826612,0.849742851
EMOVIO_spec_0_BA_2H,OCC(NC(=O)NCCCCCCCC)CO,2,0,52.9910202,-1.73731029,-0.3301,0.08543,-8.98248314,2.324669902,-3.328906619,11.30715304,0.490026943,2.040704117,2.319499736,1.664047573,1.795145508,13.37797369,14.31422275,-808.209496,-807.879767,-808.134327,8.972387711,-2.045453727,5.508920719,3.463466992,1.088743532,0.918489957
EMOVOU_spec_0_BA_2H,C(NC(=O)NCCCCCCCC)(CO)(CO)CO,2,0,53.61639023,0.422793329,-0.32971,0.0861,-8.971870694,2.34290154,-3.314484577,11.31477223,0.485463065,2.059888944,2.330112182,1.702925496,1.801347338,13.41685161,14.32042458,-922.765906,-922.437139,-922.689223,8.946210344,-2.086651786,5.516431065,3.429779279,1.066213442,0.937898512
EMURIO_spec_0_LB_E,N1(c2ccccc2)C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@@]2(CC=C)C(=O)OCC)c1ccccc1,8,0,-22.13491058,60.68618774,-0.31953,0.03602,-8.694858642,0.980154628,-3.857352007,9.67501327,0.768948015,1.30047803,2.607124234,1.754728845,1.837375923,13.46865496,14.35645317,-1339.495364,-1339.182482,-1339.466645,8.513957255,-0.781484197,4.647720726,3.866236529,1.608076924,0.621860798
EMUSOX_spec_0_LB_E,N(c1ccc([C@H]2CC(C(=O)OC)(C(=O)OC)C(=S)N2)cc1)(C)C,8,0,-21.08095551,-15.13603687,-0.27388,0.03178,-7.452658232,0.864778292,-3.29393997,8.317436524,0.652246668,1.533162296,3.849324644,1.653847082,2.06382403,13.3677732,14.58290128,-1430.418861,-1430.150757,-1430.394591,7.295485185,-0.660420678,3.977952932,3.317532254,1.383377386,0.722868546
EMUXUG_spec_0_LB_E,c1(ccc(cc1)[C@@H]1[C@@]2([C@H]([C@H](C(=O)OC)N1)c1ccccc1)C(=O)Nc1ccccc21)Cl,8,0,-32.03812408,59.47483444,-0.30031,0.02965,-8.171855534,0.80681801,-3.682518762,8.978673544,0.75517527,1.324195905,3.130127342,1.736341835,1.851003548,13.45026795,14.37008079,-1760.784656,-1760.491055,-1760.762702,7.989294251,-0.597399075,4.293346663,3.695947588,1.590836898,0.628599954
ENIRAX_spec_0_LB_E,Clc1ccc([C@H]2N[C@H]([C@H](c3ccc(cc3)C)[C@H]2c2oc3c(n2)cccc3)C(=O)OC)cc1,8,0,-40.27371597,56.42544937,-0.30682,0.02953,-8.349001748,0.803552642,-3.772724553,9.15255439,0.777567111,1.286062625,2.952981128,1.764777277,1.837194481,13.47870339,14.35627173,-1800.074181,-1799.772196,-1800.031987,8.217434629,-1.148157812,4.68279622,3.534638409,1.333996622,0.749627086
ENIREB_spec_0_LB_E,O=C(OC)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@H]([C@@H]1c1ccccc1)c1occn1,8,0,-33.50371552,15.55338383,-0.31227,0.04304,-8.497303878,1.171178656,-3.663062611,9.668482534,0.693905566,1.441118286,2.804678998,1.68718022,1.791190839,13.40110633,14.31026809,-1607.105164,-1606.797001,-1607.064396,8.385546658,-1.109354355,4.747450507,3.638096152,1.39398437,0.717368158
ENIRIF_spec_0_LB_E,Clc1ccc([C@H]2N[C@H]([C@H](c3ccccc3)[C@H]2c2nc3c(nc2)cccc3)C(=O)OC)cc1,8,0,-34.70999527,57.20485687,-0.3087,-0.01517,-8.40015918,-0.412796938,-4.406478059,7.987362242,1.215485682,0.822716396,2.901823696,1.767940413,1.891400414,13.48186653,14.41047766,-1778.983169,-1778.681446,-1779.005631,8.210305242,0.611222467,3.799541388,4.410763854,2.560156055,0.390601189
ENIRUR_spec_0_LB_E,N1[C@H]([C@H]([C@@H]([C@H]1C(=O)OC)c1ccccc1)c1nccnc1)c1ccc(cc1)Cl,8,0,-33.1327858,45.53315353,-0.30938,0.00824,-8.418662932,0.224221936,-4.097220498,8.642884868,0.97115813,1.029698428,2.883319944,1.711319482,1.86154405,13.4252456,14.3806213,-1625.33964,-1625.036139,-1625.335704,8.258687111,-0.107104071,4.182895591,4.07579152,1.985714938,0.503596957
ENISAY_spec_0_LB_E,FC(F)(F)c1cc([C@@H]2[C@@H](c3oc4c(n3)cccc4)[C@H](N[C@H]2C(=O)OC)c2ccc(Cl)cc2)cc(C(F)(F)F)c1,8,0,-41.06547546,66.39888763,-0.31791,0.00317,-8.650776174,0.086260138,-4.282258018,8.737036312,1.04942529,0.952902517,2.651206702,1.795567067,1.855726032,13.50949318,14.37480328,-2434.966259,-2434.654185,-2434.970271,8.491970444,0.109172137,4.191399153,4.30057129,2.206293501,0.453248854
ENUCOH_spec_0_BA_2H,n1(nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1)C,2,0,23.30999947,-33.83373642,-0.28978,0.03399,-7.885319492,0.924915486,-3.480202003,8.810234978,0.687371336,1.454817719,3.416663384,1.627746994,1.862828134,13.34167311,14.38190538,-1337.536236,-1337.250797,-1337.506305,7.767194805,-0.814464413,4.290829609,3.476365196,1.408249229,0.710101578
ENUCUN_spec_1_BA_2H,n1(nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,2,0,-9.828549385,-8.882314682,-0.29069,0.02235,-7.910081866,0.60817479,-3.650953538,8.518256656,0.782405501,1.278109623,3.39190101,1.701529061,1.874979577,13.41545518,14.39405682,-1529.273464,-1528.989806,-1529.246258,7.718731301,-0.740313348,4.229522325,3.489208976,1.439238092,0.694812071
ENUDAU_spec_1_BA_2H,Clc1ccc(NC(=O)Nc2n(nc(C(C)(C)C)c2)c2ccccc2)cc1,2,0,-9.850319862,-8.844355583,-0.29195,0.02341,-7.94436823,0.637018874,-3.653674678,8.581387104,0.777807742,1.285664755,3.357614646,1.701194685,1.866820444,13.4151208,14.38589769,-1529.27379,-1528.988365,-1529.246098,7.766813845,-0.753538089,4.260175967,3.506637878,1.443192641,0.69290819
ENUDEY_spec_1_BA_2H,O=C(Nc1n(nc(c1)C(C)(C)C)c1ccc(cc1)C)Nc1ccc(cc1)Cl,2,0,-0.889267921,17.03907776,-0.29028,0.02622,-7.898925192,0.713482908,-3.592721142,8.6124081,0.749363305,1.334466196,3.403057684,1.723589043,1.881335106,13.43751516,14.40041235,-1568.593613,-1568.310451,-1568.573586,7.705234447,-0.544962708,4.125098577,3.580135869,1.553583824,0.643673025
ENUDIC_spec_1_BA_2H,Clc1ccc(NC(=O)Nc2cc(nn2c2ccccc2C)C(C)(C)C)cc1,2,0,-1.056574941,16.40576744,-0.28877,0.02537,-7.857835978,0.690353218,-3.58374138,8.548189196,0.751223562,1.331161654,3.444146898,1.725401303,1.918921003,13.43932742,14.43799825,-1568.594881,-1568.31377,-1568.565193,7.649423865,-0.807852043,4.228637954,3.420785911,1.383634208,0.722734372
ENUDOI_spec_1_BA_2H,c1c(c(ccc1)n1c(cc(n1)C(C)(C)C)NC(=O)Nc1ccc(cc1)Cl)C,2,0,-0.858701706,16.18940163,-0.29112,0.02712,-7.921782768,0.737973168,-3.5919048,8.659755936,0.744927466,1.342412578,3.380200108,1.721721043,1.907926295,13.43564716,14.42700354,-1568.594393,-1568.31052,-1568.572761,7.724581752,-0.588637005,4.156609379,3.567972374,1.531347512,0.653019639
ENUZEV_spec_0_LB_E,Clc1ccc([C@H]2N[C@H]([C@H](c3ccc(Cl)cc3)[C@@]2(F)[N+]([O-])=O)C(OC)=O)cc1,8,0,-38.33973694,-12.12586308,-0.32686,-0.01518,-8.894318204,-0.413069052,-4.653693628,8.481249152,1.276749686,0.783238885,2.407664672,1.67111369,1.717994613,13.3850398,14.23707186,-2125.594739,-2125.269446,-2125.609196,8.85167794,0.39339521,4.229141365,4.622536575,2.526262726,0.395841648
EPABUU_spec_2,FC(F)(c1ccc(NC(NCS(=O)(O)=O)=O)cc1)F,2,0,18.24254799,-126.4069443,-0.33508,0.0065,-9.117995912,0.1768741,-4.470560906,9.294870012,1.075104589,0.930142062,2.183986964,1.518671855,1.607723422,13.23259797,14.12680067,-1456.653681,-1456.321142,-1456.633052,9.048851745,-0.561343971,4.805097858,4.243753887,1.873993786,0.533619699
EPETOJ_spec_1_BA_2H,o1c(=O)c(cc2ccc(O)cc12)NC(=S)NC(=O)C,2,0,-17.69014549,-125.6900024,-0.28849,-0.02026,-7.850216786,-0.551302964,-4.200759875,7.298913822,1.208836271,0.827241889,3.45176609,1.545136649,3.331656178,13.25906276,15.85073342,-1271.986654,-1271.675626,-1272.01251,8.463507319,0.703577959,3.87996468,4.583542639,2.707352367,0.369364554
EPETUP_spec_0_BA_2H,S=C(Nc1cc2ccc(cc2oc1=O)O)NCC,2,0,8.683517456,-110.3926926,-0.28249,-0.00829,-7.686948386,-0.225582506,-3.956265446,7.46136588,1.048872052,0.953405135,3.61503449,1.539049069,1.687359323,13.25297518,14.20643657,-1197.943926,-1197.665608,-1197.957433,7.573422425,0.36754438,3.602939023,3.970483403,2.187760929,0.457088335
EPOVEN_spec_0_LB_E,O=C1NC2(CCCCC2)C[C@@H]1NC(=O)OC(C)(C)C,8,0,55.6542244,3.227040529,-0.3188,0.07741,-8.67499432,2.106434474,-3.284279923,10.78142879,0.500234933,1.999060711,2.626988556,1.649609358,1.802934985,13.36353547,14.32201223,-883.261,-882.944447,-883.187558,8.613850304,-1.998459639,5.306154971,3.307695333,1.030958243,0.96997139
EPUDIF_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2c3c(ccc2)cccc3)ccc(Cl)c1,2,0,-63.98752975,-71.76654053,-0.284,-0.02251,-7.7280376,-0.612528614,-4.170283107,7.115508986,1.222067264,0.818285564,3.573945276,1.61036195,1.806009679,13.32428806,14.32508692,-2196.544195,-2196.265362,-2196.573807,7.587436296,0.805783977,3.39082616,4.196610137,2.596938889,0.385068745
EQEDOW_spec_0_LB_E,FC(F)(F)[C@@H]1N[C@]2(c3cc(ccc3N(C2=O)C)C)[C@@H]([C@H]1c1ccc(cc1)C)C(=O)C(=O)OCC,8,0,-18.38171005,65.10993958,-0.29863,-0.00491,-8.126140382,-0.133607974,-4.129874178,7.992532408,1.066987274,0.937218301,3.175842494,1.796448533,1.897529999,13.51037465,14.41660724,-1677.827641,-1677.537572,-1677.839694,7.893183587,0.327979004,3.782602291,4.110581295,2.233499227,0.447727936
EQIDAL_spec_0_BA_2H,S=C(Nc1c(cc(cc1C)C)C)NC(=O)[C@@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3,2,0,40.54320908,55.55643463,-0.29238,0.02111,-7.956069132,0.574432654,-3.690818239,8.530501786,0.798437162,1.252446714,3.345913744,1.748172631,2.722269206,13.46209875,15.24134645,-1400.161451,-1399.871582,-1400.150208,7.887741307,-0.30593777,4.096839538,3.790901768,1.753905185,0.570156248
ERIRUT_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2ccccc2)c(NC(=S)NC(=O)c2ccccc2)cc1,2,0,-61.48191071,-17.73896408,-0.29753,-0.02355,-8.096207842,-0.64082847,-4.368518156,7.455379372,1.279877919,0.781324519,3.205775034,1.723889692,1.853357994,13.43781581,14.37243524,-2474.750591,-2474.460738,-2474.780035,7.887305924,0.801212462,3.543046731,4.344259193,2.663327549,0.375470152
EROLUT_spec_1_BA_2H,C(=S)(Nc1c2cccnc2c2ncccc2c1)NC(=O)c1ccccc1,2,0,-65.40357971,-31.72991943,-0.29031,-0.02354,-7.899741534,-0.640556356,-4.270148945,7.259185178,1.25593793,0.796217692,3.402241342,1.657891378,1.802913328,13.37181749,14.32199057,-1463.044909,-1462.762709,-1463.074441,7.67905708,0.803607065,3.437725008,4.241332072,2.616395684,0.382205186
ERUROA_spec_1_LB_C,OCC1=C(N([C]N1Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)CO,7,0,-41.34536743,57.06638718,-0.38414,-0.09239,-10.4529872,-2.514061246,-6.483524221,7.93892595,2.647466836,0.377719557,0.84899568,2.008127337,1.773037485,13.72205345,14.29211473,-1303.723826,-1303.342921,-1303.826939,10.36495832,2.805849088,3.779554614,6.585403703,5.737123332,0.174303382
ESAGOW_spec_2_LB_C,n1c(CN2C(=C(N([C]2)Cc2nc3c(cc2)cccc3)c2ccccc2)c2ccccc2)ccc2ccccc12,7,0,-33.61300278,91.64989471,-0.39247,-0.09904,-10.67965816,-2.695017056,-6.687337607,7.984641102,2.800406662,0.357090995,0.622324718,1.911211373,1.833386497,13.62513749,14.35246374,-1568.838396,-1568.450609,-1568.94484,10.55222717,2.896490262,3.827868455,6.724358717,5.906289712,0.169311031
ESAGUC_spec_2_LB_C,N1([C]N(C(=C1c1ccccc1)c1ccccc1)Cc1nc2c(cc1)cccc2)Cc1ccc2ccccc2c1,7,0,-33.34070969,92.01158142,-0.37722,-0.09887,-10.26468431,-2.690391118,-6.477537713,7.57429319,2.769796057,0.361037412,1.037298568,1.918076064,1.852427176,13.63200218,14.37150442,-1552.799117,-1552.426692,-1552.905326,10.13420565,2.890095583,3.622055031,6.512150614,5.85414982,0.170818997
ESEWOQ_spec_0_LB,O=C(c1ccccc1)C[C@@H](P(c2ccccc2)(c3ccccc3)=S)c4ccc[n+]([O-])c4,6,0,-62.75603485,42.72810364,-0.28614,-0.00855,-7.786269996,-0.23265747,-4.009463733,7.553612526,1.064113321,0.939749536,3.51571288,1.756944779,2.519231015,13.47087089,15.03830826,-1948.786437,-1948.507395,-1948.800644,7.593123479,0.38659236,3.60326556,3.989857919,2.208963779,0.452700949
ESEWUW_spec_0_LB,O=C(C[C@@H](P(c1ccccc1)(c2ccccc2)=S)c3cc[n+]([O-])cc3)c4ccccc4,6,0,-62.75933838,42.71857071,-0.28409,-0.00962,-7.730486626,-0.261773668,-3.996130147,7.468712958,1.069063455,0.935398171,3.57149625,1.757210156,2.49012108,13.47113627,15.00919833,-1948.787265,-1948.511054,-1948.802728,7.516088006,0.420769878,3.547659064,3.968428942,2.219552102,0.45054135
ESEZIM_spec_0_BA_PA,P1(=O)(Oc2c(cc3ccccc3c2-c2c3ccccc3cc(c2O1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)O,3,0,64.11407471,131.6044922,-0.28866,-0.0079,-7.854842724,-0.21497006,-4.034906392,7.639872664,1.065493517,0.938532224,3.447140152,2.064798156,2.126285123,13.77872427,14.64536237,-2582.220021,-2581.944177,-2582.241428,7.506101422,0.58251444,3.461793491,4.044307931,2.362420907,0.423294595
ESOVEP_spec_0_BA_2H,S=C(Nc1nc(c2ccccc2)cs1)NC(=O)c1ccccc1,2,0,-59.39923477,-74.57247162,-0.28454,-0.02308,-7.742731756,-0.628039112,-4.185385434,7.114692644,1.231075755,0.812297697,3.55925112,1.615632528,1.856765737,13.32955864,14.37584298,-1691.571298,-1691.293775,-1691.600446,7.551789362,0.793157887,3.379315738,4.172473625,2.575896646,0.388214334
ESOVIT_spec_0_BA_2H,S=C(Nc1scc(c2ccc(cc2)Br)n1)NC(=O)c1ccccc1,2,0,-59.17014694,-75.24375153,-0.28788,-0.02605,-7.833617832,-0.70885697,-4.271237401,7.124760862,1.280286405,0.781075232,3.468365044,1.618840144,1.82021783,13.33276626,14.33929508,-4265.186451,-4264.906079,-4265.218901,7.629314641,0.88300993,3.373152355,4.256162285,2.685161459,0.372417084
ETEDOX_spec_0_BA_2H,N(C(=S)Nc1ccccc1NC(=S)NC(=O)OCC)C(=O)OCC,2,0,-12.03045464,-61.24212265,-0.29404,0.01216,-8.001240056,0.330890624,-3.835174716,8.33213068,0.882641288,1.132963089,3.30074282,1.659039784,1.928724137,13.3729659,14.44780138,-1860.78556,-1860.496411,-1860.780287,7.868149099,-0.143485712,4.005817406,3.862331693,1.861992772,0.537059013
ETEFIT01_spec_1_BA_2H,S=C(Nc1c(cccc1)NC(=S)NC(=O)OCC)NC(=O)OCC,2,0,-11.90796375,-61.87761307,-0.29532,0.00647,-8.036070648,0.176057758,-3.930006445,8.212128406,0.940374401,1.063406234,3.265912228,1.654192039,1.828796312,13.36811815,14.34787356,-1860.784932,-1860.494628,-1860.765777,7.899578266,-0.521234367,4.210406316,3.689171949,1.616232336,0.618722926
ETEFUF_spec_0_BA_2H,S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC,2,0,-12.67677212,-61.21699524,-0.29415,0.02139,-8.00423331,0.582051846,-3.711090732,8.586285156,0.801987948,1.246901531,3.297749566,1.649036499,2.130078873,13.36296261,14.64915612,-1860.786009,-1860.491616,-1860.76413,8.01084568,-0.595358221,4.30310195,3.70774373,1.597378324,0.626025773
ETINIE_spec_0_BA_2H,N(C(=S)NCC)C(=O)c1ccccc1,2,0,10.47508621,-117.7692108,-0.29058,0.00221,-7.907088612,0.060137194,-3.923475709,7.967225806,0.966061589,1.035130691,3.394894264,1.469752695,3.230000976,13.18367881,15.74907822,-971.255829,-970.961769,-971.255654,8.001784284,-0.004761995,4.00327314,3.998511144,1.996877407,0.500781869
ETIQIH_spec_0_BA_2H,S=C(Nc1c(C)cccc1)NC(=O)OCC,2,0,7.290538788,-94.09578705,-0.29338,0.01482,-7.983280532,0.403272948,-3.790003792,8.38655348,0.856378534,1.167707924,3.318702344,1.523804134,1.970879287,13.23773025,14.48995653,-1085.835138,-1085.543954,-1085.825375,7.923524298,-0.265664898,4.094594598,3.8289297,1.790250817,0.558580949
ETISIJ_spec_2_BA_1H,Oc1c(c2c(O)c(c3c(c2)cccc3)c2c(O)ccc3c2cccc3)cc2c(cccc2)c1c1c2ccccc2ccc1O,1,0,-21.14539146,109.8295975,-0.2802,-0.01431,-7.62463428,-0.389395134,-4.007014707,7.235239146,1.109580937,0.90124115,3.677348596,1.873826516,1.979720575,13.58775263,14.49879782,-1840.905659,-1840.634425,-1840.930783,7.380656868,0.683659213,3.348498827,4.03215804,2.427699591,0.411912579
ETOBIY_spec_0_BA_2H,Brc1ccc(cc1)NC(=O)Nc1ccc(Br)cc1,2,0,-43.13395309,-137.4225464,-0.29555,0.02483,-8.04232927,0.675659062,-3.683335104,8.717988332,0.778101379,1.285179575,3.259653606,1.488915474,1.673212404,13.20284159,14.19228965,-5834.609819,-5834.31665,-5834.575008,7.977538926,-0.947256045,4.462397486,3.515141441,1.384482152,0.722291724
EVAPOH_spec_0_BA_2H,S=C(NC(=O)CCCBr)Nc1ccccc1,2,0,10.5688715,-98.97338867,-0.29901,-0.00266,-8.136480714,-0.072382324,-4.104431519,8.06409839,1.044528308,0.957369937,3.165502162,1.524652365,3.063350005,13.23857848,15.58242725,-3584.20743,-3583.900467,-3584.215126,8.352892978,0.209418934,4.071737022,4.281155956,2.250672897,0.444311566
EVIDUJ_spec_0_BA_2H,Fc1c(NC(=S)NC(=O)CCCCl)cccc1,2,0,9.91012764,-101.4551544,-0.30191,0.00777,-8.215393774,0.211432578,-4.001980598,8.426826352,0.950289471,1.052310934,3.086589102,1.514526561,2.720653948,13.22845268,15.23973119,-1569.453804,-1569.151049,-1569.450594,8.238387407,-0.087348594,4.162868001,4.075519406,1.995001815,0.501252677
EVIROS_spec_1_BA_2H,FC(F)(F)c1cc(NC(=O)Nc2c(C#Cc3c(cccc3)B(O)O)cccc2)cc(c1)C(F)(F)F,2,0,-69.58943176,-23.7532711,-0.29484,-0.02575,-8.023009176,-0.70069355,-4.361851363,7.322315626,1.299161924,0.769726992,3.2789737,1.744646839,1.864882741,13.45857295,14.38395999,-1844.852313,-1844.565503,-1844.884894,7.804501634,0.886574624,3.458963505,4.345538129,2.729676332,0.3663438
EVOWIX_spec_0_BA_2H,N(C(=S)NC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2)c1cccc(c1Cl)Cl,2,0,70.26908112,23.06581116,-0.30221,-0.00096,-8.223557194,-0.026122944,-4.124840069,8.19743425,1.037782377,0.96359316,3.078425682,1.684042604,2.220088379,13.39796872,14.73916562,-2201.415292,-2201.116563,-2201.42432,8.128834311,0.245664519,3.941584896,4.187249415,2.224112651,0.449617514
EVOWOD_spec_0_BA_2H,c1(c(ccc(Cl)c1)Cl)NC(=S)NC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@@H](C3)C2,2,0,69.92041779,23.5823555,-0.30424,-0.00101,-8.278796336,-0.027483514,-4.153139925,8.251312822,1.045201631,0.956753195,3.02318654,1.685699113,2.110075807,13.39962523,14.62915305,-2201.4187,-2201.118448,-2201.4276,8.170277273,0.24218146,3.964047906,4.206229366,2.231603389,0.4481083
EVUPUG_spec_0_BA_2H,P(=O)(CCCNC(=S)Nc1ccccc1)(C)C,2,0,37.80067444,-60.84773254,-0.28818,0.03253,-7.841781252,0.885186842,-3.478297205,8.726968094,0.693170372,1.442646772,3.460201624,1.585789393,2.549454137,13.29971551,15.06853138,-1393.110222,-1392.821602,-1393.08232,7.853754268,-0.759252483,4.306503375,3.547250893,1.460928716,0.684496094
EVUQAN_spec_0_BA_2H,P(=O)(CCCNC(=S)Nc1ccc(Cl)cc1)(C)C,2,0,37.76303864,-60.90485001,-0.29282,0.02475,-7.968042148,0.67348215,-3.647279999,8.641524298,0.769693571,1.299218335,3.333940728,1.588403809,1.850863422,13.30232992,14.36994067,-1852.721296,-1852.429887,-1852.701916,7.929646863,-0.527356932,4.228501897,3.701144965,1.619778634,0.617368311
EWATED_spec_0_BA_2H,N(Cc1oc(CSCCNC(=O)Nc2cc(Cl)c(cc2)C)cc1)(C)C,2,0,23.88198853,-23.73878288,-0.29438,0.04498,-8.010491932,1.223968772,-3.39326158,9.234460704,0.623437823,1.604009195,3.291490944,1.71174788,1.86013831,13.425674,14.37921556,-1873.534777,-1873.2447,-1873.494106,7.893401278,-1.106714849,4.500058063,3.393343214,1.279403288,0.781614374
EWEHUL_spec_0_LB,C(=O)(Nc1ccc2c(ccc(c2)Cl)[n+]1[O-])OC(C)(C)C,6,0,-1.025408149,-59.4025116,-0.28296,-0.01852,-7.699737744,-0.503955128,-4.101846436,7.195782616,1.169097587,0.855360589,3.602245132,1.595010268,2.146065507,13.30893638,14.66514275,-1337.947706,-1337.672055,-1337.97035,7.500849621,0.616174942,3.44233734,4.058512282,2.392490961,0.417974411
EWIMII_spec_0_LB_E,FC1(F)[C@](N[C@@H]([C@]1(F)C(=O)OCc1ccccc1)c1ccc(cc1)Cl)(c1ccccc1)C(=O)OC,8,0,-37.17724991,67.09104156,-0.31907,0.0316,-8.682341398,0.85988024,-3.911230579,9.542221638,0.80158087,1.247534762,2.619641478,1.766080612,1.824364326,13.48000673,14.34344157,-2118.919196,-2118.605617,-2118.892016,8.532923601,-0.739605852,4.636264726,3.896658874,1.637519779,0.610679647
EWIMOO_spec_0_LB_E,F[C@]1([C@@H](N[C@](C1(F)F)(c1ccccc1)C(=O)OC)c1ccc(cc1)Cl)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C,8,0,23.79249382,89.93493652,-0.32441,0.0308,-8.827650274,0.83811112,-3.994769577,9.665761394,0.825500616,1.211386134,2.474332602,1.868185988,1.904128679,13.5821121,14.42320592,-2240.52174,-2240.203365,-2240.498857,8.663429475,-0.622678466,4.64305397,4.020375504,1.740602123,0.574513834
EWIPAD_spec_0_LB_E,O=C1N(c2c([C@@]31NC(=S)[C@@H]1[C@H]3C(=O)N(c3ccccc3)C1=O)cccc2)Cc1ccccc1,8,0,-39.01106644,43.28984451,-0.30123,0.00364,-8.196890022,0.099049496,-4.048920263,8.295939518,0.988058993,1.012085318,3.105092854,1.742398992,3.000967846,13.45632511,15.52004509,-1790.447033,-1790.146379,-1790.451265,8.181216256,0.115158645,4.033028806,4.14818745,2.133317161,0.468753554
EWOCAV_spec_0_BA_2H,N(C1=C(Nc2ccccc2)C(=O)C1=O)c1ccccc1,2,0,-62.00973892,-77.2982254,-0.27825,0.00221,-7.57157205,0.060137194,-3.755717428,7.631709244,0.924131996,1.082096501,3.730410826,1.546932116,1.78026093,13.26085823,14.29933818,-876.866504,-876.593615,-876.870686,7.425691735,0.113798075,3.65594683,3.769744905,1.943542577,0.51452436
EXILAZ_spec_0_BA_2H,O=C(NC(Nc1ccc([N+]([O-])=O)cc1)=S)c2ccc(c3ccccc3)cc2,2,0,-61.80780411,-27.87300301,-0.31634,-0.0407,-8.608054276,-1.10750398,-4.857779128,7.500550296,1.573085782,0.635693242,2.6939286,1.687942981,1.762093828,13.4018691,14.28117107,-1559.269856,-1558.950601,-1559.314563,8.687375507,1.21654006,3.735417724,4.951957783,3.282348549,0.304659906
EXIYOA_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)Cl)Nc1ncccc1C,2,0,-31.32079506,-92.66213989,-0.30558,-0.01959,-8.315259612,-0.533071326,-4.424165469,7.782188286,1.257566598,0.795186515,2.986723264,1.568160429,2.785163338,13.28208654,15.30424058,-1638.663914,-1638.360237,-1638.68927,8.263476318,0.689972258,3.78675203,4.476724288,2.646207118,0.377899369
EXOROY_spec_0_BB,Cc1cc(C)c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4Nc5c(C(C)C)cccc5C(C)C)c(C)c1,4,0,45.00038528,115.4197388,-0.25643,0.01901,-6.977819302,0.517288714,-3.230265294,7.495108016,0.696094963,1.436585601,4.324163574,1.941475802,2.124685416,13.65540192,14.64376266,-1963.008405,-1962.769306,-1962.999595,6.506218529,-0.239732434,3.372975481,3.133243047,1.455274734,0.687155474
EYACIQ_spec_0_BA_2H,S=C(NC[C@H]1C(=O)CCCC1)NC(=O)c1ccc(cc1)C,2,0,32.760849,-24.95446014,-0.29708,-0.00238,-8.083962712,-0.064763132,-4.074362922,8.01919958,1.035043027,0.96614341,3.218020164,1.653972536,3.079791152,13.36789865,15.5988684,-1280.001087,-1279.703393,-1280.008732,8.100670511,0.208031153,3.946319679,4.154350832,2.186674198,0.457315498
EYASUS_spec_1_LB_E,C(C)(C)(OC(=O)N[C@@H](C(C)C)[C@H](O)[C@H]([C@@H]1CCCN1)O)C,8,0,28.76697159,12.39095879,-0.3179,0.08573,-8.65050406,2.332833322,-3.158835369,10.98333738,0.454244486,2.201457653,2.651478816,1.744095173,2.099601944,13.45802129,14.61867919,-1000.184404,-999.863929,-1000.104989,8.720573415,-2.160993331,5.440783373,3.279790042,0.988554587,1.011577927
EYAZAF_spec_0_LB_E,N1C(=O)C[C@@H]([C@@]1(C(=O)OC)COC(=O)OC(C)(C)C)OC(=O)c1ccccc1,8,0,13.81396389,1.114878774,-0.34214,0.00128,-9.310108396,0.034830592,-4.637638902,9.344938988,1.150766988,0.868985651,1.99187448,1.744421943,1.825377895,13.45834806,14.34445514,-1394.588882,-1394.245004,-1394.589934,9.357401809,0.028626393,4.664387708,4.693014101,2.36090809,0.423565832
EYISUD_BA_PA,P1(=O)(Oc2c(-c3c(O1)c(cc1c3CCCC1)c1ccc(cc1)OC)c1CCCCc1cc2c1ccc(cc1)OC)NS(=O)(=O)C(F)(F)F,3,0,-0.250311911,116.8678589,-0.28385,0.02036,-7.72395589,0.554024104,-3.584965893,8.277979994,0.776275158,1.288203016,3.578026986,1.922993646,1.995368279,13.63691976,14.51444553,-2974.267431,-2973.992618,-2974.259406,7.478046468,-0.218371485,3.848208977,3.629837492,1.711928886,0.584136414
EYOHIK_spec_0_LB_E,N1C(=O)C[C@@H](O)[C@@H]1c1ccccc1,8,0,25.6525135,-101.504921,-0.3311,0.03418,-9.00969454,0.930085652,-4.039804444,9.939780192,0.820944711,1.218108829,2.292288336,1.439394847,1.536749168,13.15332096,14.05582641,-592.935097,-592.602597,-592.901311,9.0477905,-0.91936436,4.98357743,4.06421307,1.65722597,0.603418012
EYOHUW_spec_0_LB_E,C1(=O)C[C@H]([C@H](CC)N1)O,8,0,44.02184296,-102.7970657,-0.33222,0.08875,-9.040171308,2.41501175,-3.312579779,11.45518306,0.478961564,2.087850205,2.261811568,1.372007171,1.685383608,13.08593329,14.20446085,-440.517782,-440.176569,-440.431283,9.284883428,-2.353758889,5.819321158,3.46556227,1.031917772,0.969069462
EYOMAG_spec_0_BA_2H,O=C(NC(C)(C)C)NC(C)(C)C,2,0,50.84152603,-18.54970932,-0.32343,0.08821,-8.800983102,2.400317594,-3.200332754,11.2013007,0.45718484,2.187299123,2.500999774,1.555222802,1.801268652,13.26914892,14.3203459,-539.819507,-539.498693,-539.738609,8.72979808,-2.201347837,5.465572958,3.264225121,0.974752851,1.025901078
EYUJEO_spec_0_BA_2H,[nH]1c(NC(=O)Nc2ccccc2)nc(c1)C(C)(C)C,2,0,21.97877884,-34.13174057,-0.2864,0.05232,-7.79334496,1.423700448,-3.184822256,9.217045408,0.550235588,1.817403348,3.508637916,1.59114491,1.786992859,13.30507102,14.3060701,-838.649179,-838.364479,-838.599584,7.74708558,-1.349549383,4.548317482,3.198768098,1.124824442,0.889027623
EYUJEO_spec_1_LB_E,c12nc(cc(c1ccc(NC(=O)[C@@H]1NCCC1)n2)C)C,8,0,21.91436958,-35.44822693,-0.30539,-0.00594,-8.310089446,-0.161635716,-4.235862581,8.14845373,1.100977707,0.908283604,2.99189343,1.626556939,1.774497219,13.34048305,14.29357446,-876.740088,-876.438563,-876.750808,8.204917385,0.291706208,3.956605588,4.248311796,2.280762224,0.438449914
EZAXOS_spec_0_BA_2H,O=C(Nc1ccc(Br)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-23.53949738,-128.8695831,-0.30762,-0.02933,-8.370770868,-0.798110362,-4.584440615,7.572660506,1.387695628,0.720619118,2.931212008,1.54990017,1.66686977,13.26382628,14.18594702,-3465.519275,-3465.214677,-3465.546998,8.288538017,0.754381642,3.767078188,4.52145983,2.713455624,0.368533759
EZAYAF_spec_0_BA_2H,O=C(Nc1ccc(C#C)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-31.87706947,-124.9380569,-0.30007,-0.02889,-8.165324798,-0.786137346,-4.475731072,7.379187452,1.357342442,0.736733759,3.136658078,1.572111756,1.747629711,13.28603787,14.26670696,-968.04712,-967.750059,-968.074575,8.083445695,0.747088987,3.668178354,4.415267341,2.657257065,0.376327911
EZEDET_spec_0_BB,C=C[C@H]([C@H](C1)CC2)C[N@]2[C@H]1[C@H](c(ccn3)c4c3cccc4)OS(=O)(c5ccc(C)cc5)=O,4,0,31.81414032,78.68001556,-0.30015,0.00128,-8.16750171,0.034830592,-4.066335559,8.202332302,1.007950195,0.992112513,3.134481166,1.802840011,2.197965312,13.51676613,14.71704256,-1741.028658,-1740.737089,-1741.034316,7.934000686,0.153962101,3.890019292,4.043981394,2.102018561,0.475733192
EZEQOQ_spec_0_LB_E,O=C1N[C@]([C@H](C1=C)c1ccccc1)([C@H](OC(=O)c1ccccc1)C)C(=O)OCc1ccccc1,8,0,-21.25946808,70.03048706,-0.3222,0.008,-8.76751308,0.2176912,-4.27491094,8.98520428,1.016942018,0.983340232,2.534469796,1.79846407,1.866908067,13.51239018,14.38598531,-1513.004917,-1512.688992,-1513.002023,8.596761545,-0.078749792,4.337755668,4.259005877,2.090842874,0.478276016
EZUJAL_spec_0_LB_E,O=N(=O)[C@@H]1[C@H]([C@H](N[C@H]1c1ccccc1)C(=O)c1ccccc1)c1ccccc1,8,0,-33.82110214,46.14061737,-0.3168,-0.0175,-8.62057152,-0.4761995,-4.54838551,8.14437202,1.270067888,0.787359486,2.681411356,1.726209669,1.807698508,13.44013578,14.32677575,-1223.618269,-1223.282823,-1223.64272,9.127955284,0.665345941,4.231304672,4.896650613,2.833309001,0.352944208
EZURUM_spec_0_LB_E,O=C1N[C@H]2[C@@H](C1)CCC[C@H]2Cl,8,0,47.92398834,-89.81482697,-0.33524,0.07393,-9.122349736,2.011738802,-3.555305467,11.13408854,0.567635012,1.761695418,2.17963314,1.421214882,1.69540668,13.135141,14.21448393,-902.334268,-901.992508,-902.26114,9.299768064,-1.989915259,5.644841662,3.654926402,1.183247273,0.845131886
EZUSAT_spec_0_LB_E,Cl[C@H]([C@H]1NC(=O)CC1)c1ccccc1,8,0,8.864512444,-76.29659271,-0.33354,0.02218,-9.076090356,0.603548852,-4.236270752,9.679639208,0.926996838,1.078752331,2.22589252,1.467085774,1.558521107,13.18101189,14.07759835,-1016.635343,-1016.299109,-1016.615118,9.149397868,-0.550350565,4.849874216,4.299523651,1.905812687,0.524710538
FABDUJ_spec_0_BA_2H,N(c1c2ccccc2cc2c1cccc2)C(=O)Nc1ccncc1,2,0,-59.540802,-26.14393997,-0.2703,-0.02194,-7.35524142,-0.597018116,-3.976129768,6.758223304,1.169657114,0.854951411,3.946741456,1.642581526,1.882073928,13.35650764,14.40115117,-1010.687489,-1010.423083,-1010.715036,7.194857428,0.749592436,3.222632496,3.972224932,2.448087228,0.408482177
FABLEC_spec_0_BA_2H,S=C(C(C1=NC(Cl)=CC(OC)=N1)[H])NC(C2=CC=CC=C2Cl)=O,2,0,-13.47694492,-135.9686432,-0.29684,-0.0131,-8.077431976,-0.35646934,-4.216950658,7.720962636,1.151583921,0.868369193,3.2245509,1.565213821,2.96483335,13.27913994,15.4839106,-2189.543988,-2189.250111,-2189.56286,7.996804598,0.513533541,3.741635528,4.255169069,2.419592137,0.413292796
FACFOH_spec_0_BA_2H,S=C(Nc1c2ccccc2ccc1)NCc1n(C)c(cc(=O)c1OCc1ccccc1)C,2,0,-47.25321198,41.35271835,-0.28134,0.00516,-7.655655276,0.140410824,-3.757622226,7.7960661,0.905567283,1.104280177,3.6463276,1.781383593,1.925650283,13.49530971,14.44472753,-1718.766971,-1718.490998,-1718.766773,7.509611692,-0.005387857,3.757499775,3.752111918,1.873365893,0.533798551
FACFUN_spec_0_BA_2H,S=C(Nc1c2ccccc2ccc1)NCc1c(O)c(=O)cc(C)n1C,2,0,-14.02922916,-11.22934055,-0.28696,-0.00086,-7.808583344,-0.023401804,-3.915992574,7.78518154,0.984883767,1.015348241,3.493399532,1.679637589,1.844801637,13.3935637,14.36387888,-1448.434865,-1448.15262,-1448.440991,7.680281593,0.166697036,3.756792278,3.923489315,2.04879153,0.488092607
FACWAL_spec_0_BB,CC(C)(C)P1(C(C)(C)C)=Nc2c(CN(C)C1)cccc2,4,0,45.16692352,43.00349045,-0.2559,0.0721,-6.96339726,1.96194194,-2.50072766,8.9253392,0.350330597,2.854446649,4.338585616,1.70095617,2.158325793,13.41488228,14.67740304,-1116.182138,-1115.936619,-1116.116584,6.680915717,-1.783816116,4.232365916,2.448549801,0.708279511,1.411871986
FACYUF_spec_0_LB_E,COC(=O)[C@@H]1C[C@H]2[C@@H](N1)N(c1ccccc21)C(=O)OCC,8,0,-32.94587326,-7.443563461,-0.28759,0.04513,-7.825726526,1.228050482,-3.298838022,9.053777008,0.600983009,1.663940553,3.47625635,1.615514784,1.843471951,13.3294409,14.3625492,-992.939865,-992.658571,-992.898773,7.654403552,-1.118170849,4.3862872,3.268116351,1.217497168,0.821357147
FADXOA_spec_0_LB,[n+]1(c2ccccc2ccc1)[O-],6,0,28.93101692,-135.3385315,-0.28321,-0.01376,-7.706540594,-0.374428864,-4.040484729,7.33211173,1.113288875,0.898239462,3.595442282,1.344262275,2.264449709,13.05818839,14.78352695,-477.097042,-476.814764,-477.109456,7.681179569,0.33780232,3.671688625,4.009490944,2.189185859,0.456790818
FADXUG_spec_1_LB,c1c2ccccc2[n+](c(c1)C)[O-],6,0,23.13798904,-141.213623,-0.27913,-0.00895,-7.595518082,-0.24354203,-3.919530056,7.351976052,1.044801816,0.957119317,3.706464794,1.393717159,2.32415887,13.10764327,14.84323612,-516.422534,-516.146605,-516.431589,7.508414391,0.246399227,3.631007582,3.877406809,2.070263312,0.483030344
FADYER_spec_0_LB,[n+]1(ccc(c2ccccc12)C)[O-],6,0,23.72829819,-141.750824,-0.27689,-0.01121,-7.534564546,-0.305039794,-3.91980217,7.229524752,1.062645857,0.941047286,3.76741833,1.394988395,2.362340923,13.10891451,14.88141817,-516.417537,-516.143377,-516.428802,7.460277424,0.306536421,3.576870502,3.883406922,2.108106698,0.474359292
FAGCEY_spec_0_LB_E,C1(=O)[C@@]2(c3ccccc3N1Cc1ccccc1)[C@H](C(=O)OCC)C[C@@H](N2)c1ccccc1,8,0,-19.25342369,77.38076019,-0.2969,0.02995,-8.07906466,0.81498143,-3.632041615,8.89404609,0.741604336,1.34842793,3.222918216,1.781654075,1.914955251,13.49558019,14.4340325,-1379.811784,-1379.524918,-1379.789298,7.806025472,-0.61187554,4.208950506,3.597074966,1.53707537,0.650586184
FAGCUM_spec_0_LB_E,N1(C)C(=O)[C@@]2([C@H](c3cccnc3)N[C@@](C2)(CO)C(=O)OC)c2c1cccc2,8,0,-28.41268158,24.44249916,-0.29989,0.02696,-8.160426746,0.733619344,-3.713403701,8.89404609,0.775202136,1.289986126,3.14155613,1.704707213,1.863256307,13.41863333,14.38233355,-1240.017662,-1239.724723,-1239.995929,7.971280305,-0.591385356,4.28133283,3.689947474,1.590125424,0.62888121
FAGDAT_spec_0_LB_E,[C@@]12(C[C@H](C(=O)OC)N[C@H]1c1ccccc1)c1ccccc1N(C)C2=O,8,0,-28.01285744,22.45985222,-0.29145,0.03837,-7.93076253,1.044101418,-3.443330556,8.974863948,0.660540672,1.51391132,3.371220346,1.674431119,1.843522371,13.38835723,14.36259962,-1109.434127,-1109.149304,-1109.401843,7.750432582,-0.878492838,4.31446271,3.435969872,1.368176034,0.7309001
FAGDEX_spec_0_LB_E,N1(C(=O)[C@]2(C[C@@H](C(=O)OC)N[C@H]2c2ccccc2)c2ccccc12)C,8,0,-27.92796898,22.44876862,-0.29242,0.03551,-7.957157588,0.966276814,-3.495440387,8.923434402,0.684607683,1.46069059,3.344825288,1.676094901,1.842866288,13.39002102,14.36194353,-1109.432729,-1109.146947,-1109.403517,7.776528315,-0.794899417,4.285713866,3.490814449,1.421675116,0.703395585
FAGFOJ_spec_0_BA_2H,S=C(Nc1c(cccc1)OC)Nc1cc(cc(n1)C)C,2,0,-21.86356163,-51.89158249,-0.27648,0.01492,-7.523407872,0.405994088,-3.558706892,7.92940196,0.798571873,1.25223544,3.778575004,1.60597986,2.022480902,13.31990598,14.54155815,-1219.56346,-1219.292704,-1219.55496,7.367649818,-0.2312969,3.799473359,3.568176459,1.67548,0.59684389
FAGFUP_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)Nc1nccc(c1)C,2,0,-30.19574928,-74.26538849,-0.27707,0.01377,-7.539462598,0.374700978,-3.58238081,7.914163576,0.810790183,1.233364711,3.762520278,1.57318224,1.990753073,13.28710836,14.50983032,-1180.23919,-1179.967612,-1180.23109,7.390017589,-0.22041234,3.805214965,3.584802625,1.688578698,0.592214033
FAGGAW_spec_0_BA_2H,S=C(Nc1ncc(cc1)C)Nc1c(OC)cccc1,2,0,-30.38429451,-74.71018219,-0.27695,0.01225,-7.53619723,0.33333965,-3.60142879,7.86953688,0.824082124,1.213471293,3.765785646,1.572287548,2.001759464,13.28621366,14.52083671,-1180.237092,-1179.965583,-1180.229829,7.388140003,-0.197636398,3.792888201,3.595251802,1.703956831,0.586869328
FAGGEA_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)Nc1nc(C)ccc1,2,0,-30.38835335,-73.28269196,-0.2781,0.01227,-7.56749034,0.333883878,-3.616803231,7.901374218,0.827784209,1.208044306,3.734492536,1.573607264,1.992323983,13.28753338,14.51140123,-1180.241607,-1179.968909,-1180.234546,7.420494357,-0.192139695,3.806317026,3.614177331,1.715868343,0.582795297
FAGGIE_spec_0_BA_2H,N(c1ncccc1)C(=S)Nc1c(cccc1)OC,2,0,-26.23034859,-94.23665619,-0.27878,0.0109,-7.585994092,0.29660426,-3.644694916,7.882598352,0.842602936,1.186798618,3.715988784,1.538594823,1.956653165,13.25252094,14.47573041,-1140.917292,-1140.643673,-1140.910674,7.445556057,-0.180085045,3.812820551,3.632735506,1.730578069,0.5778416
FAKBUR_spec_0_LB,c1cccc([n+]1[O-])I,6,0,49.67346191,-130.9053497,-0.30272,0.00499,-8.237435008,0.135784886,-4.050825061,8.373219894,0.979861026,1.020552888,3.064547868,1.187033693,2.139071717,12.90095981,14.65814896,-620.632853,-620.331785,-620.627802,8.192481775,-0.137444781,4.164963278,4.027518497,1.947304713,0.513530314
FALCEB_spec_1_LB_C,N1([C]N(C(C)C)C(=C1C)C)C(C)C,7,0,46.47786331,-19.77819633,-0.46308,-0.09208,-12.60105511,-2.505625712,-7.553340412,10.0954294,2.825682253,0.353896833,-1.299072236,2.035646405,1.493423269,13.74957252,14.01250051,-541.176587,-540.716082,-541.274377,12.53098576,2.661002806,4.934991476,7.595994281,5.845919837,0.171059479
FAQPOE_spec_1_BA_2H,S=C(Nc1ccc(S(=O)(=O)N)cc1)NC(=O)c1cc(OC)c(OC)c(c1)OC,2,0,-41.65476227,-47.99284744,-0.31198,-0.02613,-8.489412572,-0.711033882,-4.600223227,7.77837869,1.360312642,0.735125124,2.812570304,1.722412073,1.966136833,13.43633819,14.48521408,-2071.302401,-2070.98573,-2071.336405,8.617061249,0.925296446,3.845882402,4.771178848,2.959548059,0.337889428
FAQQAS_spec_0_BA_2H,c1(ccc(C)n1[C@H]1[C@@H](CCCC1)NC(=S)N[C@H](C(=O)N1[C@@H](c2ccccc2)CCC1)C(C)(C)C)c1ccccc1,2,0,50.09597778,116.481102,-0.26583,0.03263,-7.233606462,0.887907982,-3.17284924,8.121514444,0.619771865,1.613496929,4.068376414,1.935293817,2.167404638,13.64921993,14.68648188,-2014.705669,-2014.451735,-2014.682328,6.909899648,-0.635141287,3.772520467,3.13737918,1.304585118,0.766527217
FARYEC_spec_0_LB_E,[C@@H]1([C@H](NC(=O)C)[C@@H]2[C@@H]([C@@H](C(=O)N2)O)O1)O,8,0,23.23925591,-88.20446777,-0.34397,0.05917,-9.359905258,1.610098538,-3.87490336,10.9700038,0.684360568,1.461218029,1.942077618,1.464276803,1.567077611,13.17820292,14.08615486,-797.793426,-797.447815,-797.73406,9.404559165,-1.615431972,5.509995569,3.894563597,1.376373667,0.726546885
FATWAY_spec_0_BA_2H,C1C=C(CC[C@H]1[C@@](CCC=C(C)C)(C)NC(=O)N[C@]([C@H]1CC=C(CC1)C)(CCC=C(C)C)C)C,2,0,64.51303101,111.0754166,-0.29632,0.08437,-8.063282048,2.295825818,-2.883728115,10.35910787,0.401380502,2.491401535,3.238700828,,,,,-1397.452508,-1397.157504,,,,,,,
FAWYIO_spec_0_LB_E,O=C1N(c2c([C@@]31C[C@](O)(NC3=O)c1ccccc1)cccc2)C,8,0,-39.98532486,-12.91185856,-0.30571,0.02776,-8.318797094,0.755388464,-3.781704315,9.074185558,0.788020447,1.269002604,2.983185782,1.620633831,1.773761247,13.33455995,14.29283849,-1030.830475,-1030.529805,-1030.807666,8.181651638,-0.620664823,4.40115823,3.780493408,1.62367832,0.615885541
FAYTII_spec_0_LB,P(=O)(N1CCN=C1C(Cl)(Cl)Cl)(N1CC1)N1CC1,6,0,20.35985947,-114.8247375,-0.32564,0.035,-8.861120296,0.952399,-3.954360648,9.813519296,0.796705426,1.25516906,2.44086258,1.497206039,1.748928202,13.21113215,14.26800545,-2328.301376,-2327.982059,-2328.272578,8.689062614,-0.783633897,4.736348255,3.952714358,1.649366765,0.606293289
FAYXUY_spec_0_BA_2H,n1c(NC(=S)Nc2c(cccc2)C)cccc1,2,0,-21.95463371,-92.73388672,-0.28811,0.01205,-7.839876454,0.32789737,-3.755989542,8.167773824,0.863604805,1.15793705,3.462106422,1.524563016,3.091651851,13.23848913,15.6107291,-1065.704369,-1065.418301,-1065.695772,7.784310775,-0.233936406,4.009123591,3.775187185,1.777450602,0.562603539
FAYZIO_spec_0_BA_2H,S=C(Nc1cc(ccc1)C)Nc1ncccc1,2,0,-23.34380531,-93.09049988,-0.28589,0.00554,-7.779467146,0.150751156,-3.814357995,7.930218302,0.917334578,1.0901148,3.52251573,1.531040539,3.424443309,13.24496665,15.94352055,-1065.703374,-1065.41361,-1065.701993,7.88488411,-0.037578943,3.961231526,3.923652583,1.94321507,0.514611077
FAZLAT_spec_0_BA_2H,S=C(Nc1ncccc1)Nc1ccc(cc1)C,2,0,-23.11398888,-93.56817627,-0.28243,0.00679,-7.685315702,0.184765406,-3.750275148,7.870081108,0.893546298,1.11913619,3.616667174,1.529360747,1.942289822,13.24328686,14.46136707,-1065.703128,-1065.42586,-1065.700547,7.544850455,-0.070232623,3.807541539,3.737308916,1.83418589,0.54520101
FAZNEC_spec_1_BA_2H,O([C@H]1CC[C@H](NC(=O)N[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1)c1ccc(cc1)C(=O)O,2,0,44.85802078,82.96730804,-0.31142,0.01648,-8.474174188,0.448443872,-4.012865158,8.92261806,0.902374542,1.108187292,2.827808688,1.816208421,1.96408538,13.53013454,14.48316263,-1344.408638,-1344.092901,-1344.394253,8.591645802,-0.391435989,4.491540895,4.100104906,1.871391203,0.534361815
FEBWUG_spec_1_BA_2H,FC(F)(F)c1cc2cc([nH]c2c(NC(=O)NCCCCCC)c1)CCCC,2,0,18.7544899,52.69773865,-0.28228,0.03671,-7.681233992,0.998930494,-3.341151749,8.680164486,0.643034762,1.55512588,3.620748884,1.759412054,1.957268369,13.47333817,14.47634561,-1318.178068,-1317.901249,-1318.147474,7.532632537,-0.832505572,4.182569054,3.350063483,1.341630609,0.745361647
FEBXAN_spec_0_BA_2H,C(CCCC)CNC(=O)Nc1ccc(cc1)C(F)(F)F,2,0,44.95444107,-46.84417725,-0.30797,0.0329,-8.380294858,0.89525506,-3.742519899,9.275549918,0.755020205,1.324467867,2.921688018,1.624802012,1.800629553,13.33872813,14.3197068,-1029.334444,-1029.029224,-1029.294238,8.305463508,-1.094061548,4.699762528,3.60570098,1.383163455,0.722980351
FECDOJ_spec_0_LB,P(=O)(N1c2ccccc2[C@]2(C1=CC(=O)CC2)CCNC(=O)OC(C)(C)C)(N(C)C)N(C)C,6,0,46.7365303,72.73525238,-0.28626,0.02052,-7.789535364,0.558377928,-3.615578718,8.347913292,0.782974679,1.27718051,3.512447512,1.842682817,2.037198629,13.55660893,14.55627587,-1759.005056,-1758.729746,-1758.995295,7.491570534,-0.265610475,3.878590505,3.612980029,1.682779437,0.594254944
FECHUT_spec_1_LB,P(=O)(N1[C@@H]2C[C@H](O)C=C[C@]2(c2cc3OCOc3cc2C1)CCO)(N(C)C)N(C)C,6,0,44.55153656,54.94900894,-0.28552,0.04796,-7.769398928,1.305058744,-3.232170092,9.074457672,0.575622471,1.737249759,3.532583948,1.784707494,1.921309147,13.49863361,14.44038639,-1662.046014,-1661.767102,-1662.005712,7.589585997,-1.096673843,4.34312992,3.246456077,1.213350424,0.824164215
FEDTUD_spec_0_LB_E,N1[C@]2(CCC1=S)CC=CC[C@@H]2c1cc2OCOc2cc1,8,0,-17.33585548,7.529464245,-0.28027,0.04099,-7.626539078,1.115395286,-3.255571896,8.741934364,0.606201553,1.649616362,3.675443798,1.591177603,3.568832175,13.30510372,16.08790942,-1223.361415,-1223.077645,-1223.32543,7.721778978,-0.979202229,4.350490604,3.371288375,1.306241794,0.765555048
FEFLUA_spec_1_BA_2H,C(/C(=C/[C@@H]1C([C@@H]1C(=O)NC(=S)Nc1cc(C#N)nn1c1ccc(cc1)C)(C)C)/Cl)(F)(F)F,2,0,-8.836950302,-7.553387165,-0.31256,-0.02199,-8.505195184,-0.598378686,-4.551786935,7.906816498,1.310183707,0.763251744,2.796787692,1.752625154,1.841193569,13.46655127,14.36027081,-2318.664942,-2318.359299,-2318.69606,8.31697393,0.846764345,3.735104793,4.581869138,2.810299304,0.355833985
FEFXUL_spec_0_BA_2H,S(c1c(NC(=S)NC(=O)c2ccccc2)cccc1)Cc1ccccc1,2,0,-61.76376343,-22.92891884,-0.29833,-0.01898,-8.117976962,-0.516472372,-4.317224667,7.60150459,1.225969715,0.815680835,3.184005914,1.691918465,2.685964347,13.40584458,15.20504159,-1792.257983,-1791.9517,-1792.283958,8.334389226,0.706816115,3.813786555,4.52060267,2.679207162,0.373244747
FEGPUF_spec_0_LB,P(=O)(n1c2ccccc2c2c1cccc2)(n1c2ccccc2c2c1cccc2)n1c2c(c3c1cccc3)cccc2,6,0,-34.43047333,90.81774139,-0.29723,0.01476,-8.088044422,0.401640264,-3.843202079,8.489684686,0.869891095,1.149569188,3.213938454,1.836109443,1.906578569,13.55003556,14.42565581,-1967.294089,-1967.001841,-1967.286858,7.952477227,-0.196765634,4.07462143,3.877855797,1.84529604,0.541918466
FEJNAM_spec_1_LB_C,[C]1N(C(=C(c2ccccc2)N1Cc1ccccn1)c1ccccc1)[C@H](CO)Cc1ccccc1,7,0,-23.83588028,92.90189362,-0.41356,-0.09415,-11.25354658,-2.56195331,-6.907749947,8.691593274,2.745009334,0.364297486,0.048436292,2.011205915,1.793490664,13.72513203,14.31256791,-1399.381341,-1398.976421,-1399.488622,11.01844009,2.919266203,4.049586942,6.968853146,5.996279974,0.166770065
FEKQET_spec_0_BA_2H,C(=S)(N[C@H]1[C@@H](CCCC1)N(C)C)N[C@@H](C(C)(C)C)C(=O)N[C@]12C[C@H]3C[C@H](C[C@@H](C1)C3)C2,2,0,59.61496735,103.6922379,-0.28693,0.05923,-7.807767002,1.611731222,-3.09801789,9.419498224,0.509459985,1.962862697,3.494215874,1.884421858,3.335735933,13.59834797,15.85481318,-1671.765328,-1671.481918,-1671.718094,7.711982874,-1.285303268,4.498643071,3.213339803,1.147629688,0.871361215
FELYAZ_spec_0_LB,C12=CC=C(OP(N3CCCC3CNC4=CC=CC=C4)O5)C(C6=C5C=CC7=C6C=CC=C7)=C1C=CC=C2,6,0,-20.58467293,88.78059387,-0.26962,0.00146,-7.336737668,0.039728644,-3.648504512,7.376466312,0.902300954,1.108277672,3.965245208,1.822069892,1.917642817,13.53599601,14.43672006,-1798.983463,-1798.711097,-1798.990583,7.411460172,0.193745168,3.608857502,3.80260267,2.003374622,0.499157766
FELYED_spec_0_LB,C12=CC=C(OP(N3CCCC3CNC4=CC=CC=C4)O5)C(C6=C5C=CC7=C6C=CC=C7)=C1C=CC=C2,6,0,-20.65774727,88.74289703,-0.27029,0.00326,-7.354969306,0.088709164,-3.633130071,7.44367847,0.886633817,1.127861334,3.94701357,1.821669018,1.93708405,13.53559513,14.4561613,-1798.980024,-1798.708905,-1798.984924,7.377527556,0.13333586,3.622095848,3.755431708,1.94683795,0.513653435
FELYIH_spec_0_LB,C[Si](C1=CC(C=CC=C2)=C2C3=C1OP(N4C(CNC5=CC=CC=C5)CCC4)OC6=CC=C7C(C=CC=C7)=C63)(C)C,6,0,6.460620403,88.72146606,-0.27682,0.00395,-7.532659748,0.10748503,-3.712587359,7.640144778,0.902031656,1.108608543,3.769323128,1.894433183,1.988566599,13.6083593,14.50764384,-2207.683057,-2207.408616,-2207.688612,7.467923827,0.151159327,3.65838225,3.809541577,1.9834733,0.504166101
FELYON_spec_0_LB,C12=CC=C(OP(N3C(CNC4=CC=C(C5=CC=CC=C5)C=C4)CCC3)O6)C(C7=C6C=CC8=C7C=CC=C8)=C1C=CC=C2,6,0,-14.64284134,101.7801895,-0.26276,0.00209,-7.150067464,0.056871826,-3.546597819,7.20693929,0.872655893,1.145927057,4.151915412,1.882178123,1.984561516,13.59610424,14.50363876,-2030.035138,-2029.763824,-2030.041537,7.38283378,0.174125749,3.604354016,3.778479764,1.98050875,0.504920769
FEPTAV_spec_0_LB_E,C(=O)(N[C@@H]1[C@@H](O)Cc2c(ccc(c2C1)OC)OC)[C@H]1NCCC1,8,0,12.94967175,16.3821373,-0.27481,0.05799,-7.477964834,1.577989086,-2.949987874,9.05595392,0.480481048,2.081247543,3.824018042,1.689155972,1.840808703,13.40308209,14.35988595,-1072.733997,-1072.463168,-1072.682598,7.369636251,-1.398638749,4.3841375,2.985498751,1.016528655,0.983740099
FEQYAD_spec_0_LB_E,c1ccccc1C[C@@]1(C(=O)OC)[C@@H]([C@@H]([C@H](c2ccc(cc2)Cl)N1)C(=O)C)C(=O)C,8,0,-18.99004936,60.61906052,-0.30832,0.03382,-8.389818848,0.920289548,-3.73476465,9.310108396,0.749103362,1.334929265,2.912164028,1.744535404,2.008483842,13.45846152,14.52756109,-1706.837763,-1706.538533,-1706.810251,8.142467222,-0.748640037,4.445553629,3.696913593,1.53717301,0.650544859
FEQYIL_spec_0_LB_E,O=C1N[C@@H]2[C@@H](C1)C[C@@H]1[N@@]([C@H]2c2ccccc2)CCC1,8,0,36.10614014,-1.989017963,-0.31184,0.04429,-8.485602976,1.205192906,-3.640205035,9.690795882,0.683694758,1.462641022,2.8163799,1.621142527,2.206259638,13.33506864,14.72533688,-806.539829,-806.236344,-806.499032,8.258251729,-1.110143486,4.684197607,3.574054122,1.363505976,0.733403459
FESQOM_spec_0_LB_E,O=C1N[C@@H](C(=O)/C/1=C(/O)\[C@@H]1[C@@H]2[C@H](CC(=CC2)C)C=C[C@@H]1C)Cc1ccc(O)cc1,8,0,13.88704491,71.67930603,-0.302,0.00299,-8.2178428,0.081362086,-4.068240357,8.299204886,0.997118388,1.002889939,3.084140076,1.78004859,1.849608113,13.4939747,14.36868536,-1286.558118,-1286.259367,-1286.566472,8.129432962,0.227324036,3.951054463,4.178378499,2.209390815,0.45261345
FETSUV_spec_0_LB_E,N1[C@H]([C@@]([C@@H]([C@H]1C(=O)OC)c1ccccc1)(C#N)c1ccccc1)c1ccc(cc1)Cl,8,0,-32.57036591,57.79045105,-0.31944,0.0327,-8.692409616,0.88981278,-3.901298418,9.582222396,0.79418577,1.259151243,2.60957326,1.733030977,1.800839504,13.44695709,14.31991675,-1685.495181,-1685.180687,-1685.462255,8.557822031,-0.895962556,4.726892294,3.830929738,1.552396558,0.644165304
FETTAA_spec_0_BB,O=C(OCC)/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C\c4ccccc4,4,0,-59.89788818,48.32162476,-0.24864,0.01221,-6.765842496,0.332251194,-3.216795651,7.09809369,0.728912206,1.371907332,4.53614038,1.789434209,2.118056306,13.50336032,14.63713355,-1667.342779,-1667.109244,-1667.340023,6.354814299,-0.074994618,3.214904458,3.13990984,1.533332317,0.652174345
FEXGIZ_spec_0_BB,O[C@@H]([C@H]1[N@@]2C[C@@H]([C@@H](CC2)C1)CC)c1ccnc2c1cccc2,4,0,35.21059799,46.40076065,-0.29125,-0.00138,-7.92532025,-0.037551732,-3.981435991,7.887768518,1.004836318,0.995186959,3.376662626,1.695912979,2.360598102,13.40983909,14.87967535,-923.238142,-922.953536,-923.243244,7.744527708,0.138832563,3.802847573,3.941680136,2.042790566,0.489526443
FEYXOX_spec_0_BB,C1[C@H]([C@H]2CC[N@@]1[C@@H](C2)[C@@H](c1ccnc2ccc(cc12)OC)O)C(C)(F)F,4,0,28.85323334,44.32811737,-0.29233,-0.00141,-7.954708562,-0.038368074,-3.996538318,7.916340488,1.008819577,0.991257528,3.347274314,1.729503055,1.874323598,13.44342917,14.39340084,-1236.2984,-1236.010864,-1236.304804,7.82425711,0.174261805,3.824997653,3.999259458,2.0907302,0.478301791
FIBRIS_spec_1_LB_C,N1([C]N(C(=C1C)C)C1CCCCC1)C1CCCCC1,7,0,46.26432037,34.35348892,-0.45547,-0.08383,-12.39397636,-2.281131662,-7.33755401,10.1128447,2.66194629,0.37566498,-1.091993482,2.019752872,1.65759774,13.73367899,14.17667499,-774.673438,-774.223612,-774.766393,12.24039522,2.529435687,4.855479765,7.384915452,5.616023428,0.178061935
FICPEN_spec_0_LB,C1(C=CC=C2)=C2C(C3=C(C=CC=C4)C4=CC=C3OP(N5C(C=CC=C6)=C6CC5)O7)=C7C=C1,6,0,-68.31143188,34.13820648,-0.27965,0.00084,-7.60966801,0.022857576,-3.793405217,7.632525586,0.942671137,1.060815337,3.692314866,1.74449408,1.979998711,13.45842019,14.49907596,-1625.681029,-1625.411019,-1625.688186,7.347350114,0.19475199,3.576299062,3.771051052,1.988204256,0.502966432
FICTIU_spec_0_BA_2H,c1c(N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C)c2ncccc2cc1OC,2,0,16.61038017,54.14271164,-0.25823,0.01798,-7.026799822,0.489260972,-3.268769425,7.516060794,0.710801432,1.406862669,4.275183054,1.794915667,2.205498689,13.50884178,14.72457593,-1302.174175,-1301.923946,-1302.161043,6.809081411,-0.357340105,3.583210758,3.225870653,1.452083365,0.688665695
FICYAT_spec_0_BA_2H,S=C(NC(=O)C(c1ccccc1)c1ccccc1)Nc1c(cccc1CC)CC,2,0,-45.52415466,51.93563843,-0.29782,0.01232,-8.104099148,0.335244448,-3.88442735,8.439343596,0.89395435,1.118625353,3.197883728,1.76632904,2.837913507,13.48025515,15.35699075,-1551.329177,-1551.035276,-1551.327771,7.997457671,-0.038259228,4.01785845,3.979599221,1.970852154,0.507394732
FIFKUA_spec_0_BB,N#C/C(C#N)=C(/C(C(OCC)=O)=C(C#N)\C#N)N=P(c1ccccc1)(c2ccccc2)c3ccccc3,4,0,-37.17934418,82.02865601,-0.30637,-0.07023,-8.336756618,-1.911056622,-5.12390662,6.425699996,2.042922877,0.489494739,2.965226258,1.82578931,2.017067084,13.53971542,14.53614433,-1882.642254,-1882.350156,-1882.724072,7.948395517,2.226382325,2.861006596,5.087388921,4.523150362,0.221084846
FIJBUY_spec_0_LB,O(C)C(=O)C[C@H](c1ccccc1)[C@H](c1ccccc1)CC(=O)c1c[n+]([O-])ccc1,6,0,-27.2120533,57.87583542,-0.29917,-0.01818,-8.140834538,-0.494703252,-4.317768895,7.646131286,1.21912164,0.820262693,3.161148338,1.757276237,2.371854621,13.47120235,14.89093187,-1284.057983,-1283.762426,-1284.08137,8.04251975,0.636393012,3.703063369,4.339456381,2.542608619,0.393296865
FIKGEM_spec_0_LB,O=C(C1=CC=CC=C1)OCC2=C(OP(N(C)C)O3)C(C4=C3C=CC5=C4C=CC=C5)=C(C=CC=C6)C6=C2,6,0,-47.72524643,61.1038208,-0.27854,0.00243,-7.579463356,0.066123702,-3.756669827,7.645587058,0.92292247,1.083514631,3.72251952,1.801881711,1.905946366,13.51580783,14.42502361,-1854.783658,-1854.514486,-1854.786911,7.324546961,0.088518684,3.618014138,3.706532822,1.898608607,0.526701499
FIKGIQ_spec_0_LB,CN(P1OC2=C([Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)C=CC8=C7C=CC=C8)C,6,0,-11.38671684,111.135788,-0.27647,0.00268,-7.523135758,0.072926552,-3.725104603,7.59606231,0.913394581,1.094817093,3.778847118,1.906226794,1.988031389,13.62015291,14.50710864,-2379.722229,-2379.45762,-2379.732238,7.200381343,0.272358903,3.46401122,3.736370123,2.015071662,0.496260266
FISZUD_spec_0_BA_2H,S=C(NC(C)(C)C)NC(C)(C)C,2,0,50.78905487,-18.65522385,-0.27707,0.06319,-7.539462598,1.719488366,-2.909987116,9.258950964,0.457288577,2.186802932,3.762520278,1.553372374,3.527706989,13.26729849,16.04678423,-862.763811,-862.48526,-862.691795,7.579762681,-1.959656182,4.769709432,2.81005325,0.827765232,1.208072001
FITBAM_spec_0_BA_2H,S=C(NC(C)(C)C)NC,2,0,43.01779175,-88.63652802,-0.27692,0.0753,-7.535380888,2.04901842,-2.743181234,9.584399308,0.392567288,2.547334001,3.766601988,1.433650568,3.724004822,13.14757668,16.24308207,-744.813774,-744.528491,-744.737763,7.762949826,-2.068365725,4.915657776,2.84729205,0.824617212,1.21268388
FITBEQ_spec_0_BA_2H,S=C(NC(C)(C)C)NCc1ccccc1,2,0,37.91650009,-36.79319382,-0.28351,0.04672,-7.714704014,1.271316608,-3.221693703,8.986020622,0.5775254,1.731525573,3.587278862,1.542588489,3.368366091,13.2565146,15.88744334,-975.863701,-975.579698,-975.818876,7.728119234,-1.219751005,4.47393512,3.254184115,1.183489922,0.84495861
FITBIU_spec_0_BA_2H,S=C(NC(C)(C)C)NCC=C,2,0,44.28455734,-80.37277985,-0.28209,0.06302,-7.676063826,1.714862428,-2.980600699,9.390926254,0.473008747,2.114125808,3.62591905,1.486638729,3.44523868,13.20056484,15.96431593,-822.206731,-821.921193,-822.134412,7.769888733,-1.967901237,4.868894985,2.900993748,0.864237651,1.15708914
FITBOA_spec_0_BA_2H,c1(c(CNC(=S)NC(C)(C)C)cccc1)CNC(=S)NC(C)(C)C,2,0,49.26040268,35.63608551,-0.2749,0.03253,-7.48041386,0.885186842,-3.297613509,8.365600702,0.649938674,1.538606702,3.821569016,1.750893727,3.604064664,13.46481984,16.12314191,-1719.490034,-1719.217347,-1719.463375,7.420195032,-0.725428713,4.072811872,3.34738316,1.375582076,0.726964983
FITBUG_spec_0_BA_2H,C(C(=C)CNC(=S)NC(C)(C)C)NC(=S)NC(C)(C)C,2,0,50.45767975,3.966746807,-0.28259,0.05046,-7.689669526,1.373087244,-3.158291141,9.06275677,0.550318363,1.817129989,3.61231335,1.696473019,2.170293607,13.41039913,14.68937085,-1565.834483,-1565.552027,-1565.792342,7.686023198,-1.146715607,4.416369403,3.269653796,1.210342135,0.826212664
FITCAN_spec_0_BA_2H,S=C(NC/C=C/CNC(=S)NC(C)(C)C)NC(C)(C)C,2,0,50.40433121,2.568356276,-0.27951,0.06133,-7.605858414,1.668875162,-2.968491626,9.274733576,0.475050979,2.105037236,3.696124462,1.69533933,2.214796785,13.40926544,14.73387403,-1565.822933,-1565.54127,-1565.766167,7.664444558,-1.544682332,4.604563445,3.059881113,1.016694909,0.983579234
FIXNUY_spec_0_BA_2H,Oc1nc(nc(c1)N(CCCC)CCCC)NC(=O)NCCCC,2,0,50.88067245,35.61473846,-0.29614,0.05249,-8.058383996,1.428326386,-3.315028805,9.486710382,0.579200562,1.72651766,3.24359888,1.756389352,2.068647028,13.47031547,14.58772427,-1090.852507,-1090.565112,-1090.808298,7.820420303,-1.202988783,4.511704543,3.30871576,1.213244338,0.82423628
FIZLUX_spec_0_LB_E,O[C@H]1[C@H](NC(=O)C1)Cc1ccccc1,8,0,12.63323116,-74.48696899,-0.32847,0.04776,-8.938128558,1.299616464,-3.819256047,10.23774502,0.712398908,1.403707935,2.363854318,1.474719712,1.622905011,13.18864583,14.14198226,-632.252073,-631.923363,-632.205002,8.944659294,-1.280867809,5.112763552,3.831895742,1.435957759,0.696399315
FIZSOZ_spec_0_BA_2H,O=C(Nc1c(O)cccc1)NC(=O)c1ccccc1,2,0,-36.24910736,-118.4224625,-0.28779,-0.00161,-7.831168806,-0.043810354,-3.93748958,7.787358452,0.995448218,1.004572595,3.47081407,1.540684584,1.73895798,13.2546107,14.25803523,-875.97764,-875.692117,-875.982137,7.769480562,0.122369666,3.823555448,3.945925114,2.036105559,0.491133672
FOBNIW_spec_1_LB_E,O/C(=C/1\C(=O)N[C@H](C1=O)[C@@H](C)CC)/[C@@H]1[C@H]2CCCC[C@H]2C=C[C@H]1C(=O)O,8,0,37.89667511,57.37026215,-0.32858,-0.00358,-8.941121812,-0.097416812,-4.519269312,8.843705,1.154708073,0.866019753,2.360861064,1.76356739,1.863487082,13.4774935,14.38256433,-1209.412967,-1209.090069,-1209.427304,8.786506637,0.390129842,4.198188398,4.588318239,2.507351061,0.398827279
FOCDOR_spec_0_BB,O[C@H](c1c2ccccc2ncc1)[C@H]3[N@@+]4(CC([O-])=O)C[C@@H](C=C)[C@H](CC4)C3,4,0,35.5164566,54.31381607,-0.29674,-0.00498,-8.074710836,-0.135512772,-4.105111804,7.939198064,1.061312666,0.942229403,3.22727204,1.730663203,2.692753812,13.44458932,15.21183106,-1149.883172,-1149.58433,-1149.893358,8.131909199,0.27717532,3.927366939,4.20454226,2.250639663,0.444318127
FOFDEK_spec_0_BA_2H,O(c1c(NC(=S)NC(=O)c2c(F)cccc2)cccc1)C,2,0,-50.5939827,-89.01935577,-0.28332,-0.01702,-7.709533848,-0.463138028,-4.086335938,7.24639582,1.152168734,0.86792843,3.592449028,1.58897359,1.858463196,13.3028997,14.37754044,-1337.478315,-1337.199969,-1337.500109,7.574184344,0.593045252,3.490569546,4.083614798,2.388709005,0.418636175
FOFPUO_spec_0_LB_E,O=C1Nc2c([C@H]3[C@@H]1[C@@]1(c4c(N(C1=O)C)cccc4)NC3=O)cccc2,8,0,-35.73881149,9.946979523,-0.30382,0.02231,-8.267367548,0.607086334,-3.830140607,8.874453882,0.826528441,1.209879721,3.034615328,1.632171507,1.803403085,13.34609762,14.32248033,-1123.106628,-1122.808851,-1123.090294,8.102929058,-0.444471008,4.273700033,3.829229025,1.715491824,0.58292321
FOFRAW_spec_0_LB_E,O=C1N(c2c([C@]31NC(=O)[C@@H]1[C@H]3C(=O)Nc3ccc(Cl)cc13)cccc2)C,8,0,-42.65561295,-11.7073946,-0.2975,0.01927,-8.0953915,0.524363678,-3.785513911,8.619755178,0.831236809,1.20302661,3.206591376,1.632249727,1.765152468,13.34617584,14.28422971,-1582.712994,-1582.42023,-1582.700586,7.96651831,-0.337639051,4.15207868,3.814439629,1.752128368,0.570734438
FOGTOL_spec_1_LB,[O-][n+]1ccccc1c1nc(c2[n+]([O-])cccc2)ccc1,6,0,-36.05014038,-125.2501678,-0.29177,-0.00669,-7.939470178,-0.182044266,-4.060757222,7.757425912,1.062836397,0.94087858,3.362512698,1.551501374,1.821708096,13.26542749,14.34078534,-892.813268,-892.525339,-892.821485,7.834951191,0.223596074,3.805677558,4.029273632,2.133003355,0.468822516
FOGYUW_spec_0_LB_E,[nH]1c2ccccc2c(c1)C[C@]1(N[C@H]2[C@@H](C1)COc1c2c2ccccc2cc1)C(=O)OC,8,0,-22.00042343,65.84700012,-0.27169,0.02144,-7.393065266,0.583412416,-3.404826425,7.976477682,0.726689364,1.376103807,3.90891761,1.76095634,1.870111185,13.47488245,14.38918843,-1340.47488,-1340.205441,-1340.459159,7.331812405,-0.427790419,3.879801412,3.452010993,1.535694566,0.651171152
FOHDIQ_spec_1_BA_2H,S=C(NCC(=O)O)NC(=O)c1ccccc1,2,0,18.85160637,-121.656601,-0.3047,-0.0094,-8.29131358,-0.25578716,-4.27355037,8.03552642,1.136405495,0.879967586,3.010669296,1.484531772,2.948466742,13.19845789,15.46754399,-1120.553989,-1120.245251,-1120.566363,8.401193213,0.336713864,4.032239675,4.368953538,2.366892417,0.422494911
FOHJAQ_spec_0_BB,C=C(C[C@H](C(OCC)=O)O)c1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cccc1,4,0,-14.19947815,89.90810394,-0.26504,0.00802,-7.212109456,0.218235428,-3.496937014,7.430344884,0.822880275,1.215243615,4.08987342,1.839213522,2.122643829,13.55313964,14.64172107,-1821.203222,-1820.954058,-1821.204613,6.78010127,0.037851057,3.371125106,3.408976164,1.723626107,0.580172229
FOHMAT_spec_1_BA_2H,S=C(Nc1cccc(O)c1)NC(c2cccc([N+]([O-])=O)c2)=O,2,0,-30.05799866,-122.6707764,-0.29771,-0.0497,-8.101105894,-1.35240658,-4.726756237,6.748699314,1.655298561,0.604120624,3.200876982,1.604972654,3.099104682,13.31889877,15.61818193,-1403.445396,-1403.132333,-1403.493953,8.518882518,1.32130395,3.598789284,4.920093234,3.363258518,0.297330697
FOHMEX_spec_0_BA_2H,S=C(NC(=O)c1ccc(OC)cc1)Nc1cc(O)ccc1,2,0,-45.56574249,-87.96465302,-0.29277,-0.00929,-7.966681578,-0.252793906,-4.109737742,7.713887672,1.094775101,0.913429616,3.335301298,1.599155595,3.226032426,13.31308171,15.74510967,-1313.461696,-1313.163964,-1313.477342,8.101704545,0.425749564,3.83797749,4.263727055,2.36835266,0.422234415
FOHMIB_spec_0_BA_2H,N(C(=O)c1ccc(cc1)c1ccccc1)C(=S)Nc1cc(O)ccc1,2,0,-61.11476517,-27.03438568,-0.29454,-0.02225,-8.014845756,-0.60545365,-4.310149703,7.409392106,1.253637964,0.79767846,3.28713712,1.662527918,3.179241544,13.37645403,15.69831879,-1429.98018,-1429.681095,-1430.009479,8.138521569,0.797266808,3.67062738,4.467894189,2.719164384,0.367760039
FOHMOH_spec_0_BA_2H,O=C(NC(=S)Nc1cc(O)ccc1)c1cc(OC)ccc1,2,0,-45.54029083,-87.9516983,-0.29363,-0.01294,-7.990083382,-0.352115516,-4.171099449,7.637967866,1.138920124,0.8780247,3.311899494,1.596434526,3.206529515,13.31036064,15.72560676,-1313.459429,-1313.160573,-1313.478421,8.132290158,0.516798909,3.807745625,4.324544534,2.455742487,0.40720882
FOKJEU_spec_2_LB_C,S1[C]N(C(=C1CCO)C)Cc1c(N)nc(C)nc1,7,0,25.60750389,-64.08444977,-0.43731,-0.13846,-11.89981733,-3.767690444,-7.833753889,8.13212689,3.773164193,0.265029548,-0.597834458,2.448841807,1.52511297,14.16276792,14.04419022,-1159.774052,-1159.339315,-1159.917428,11.8298024,3.901461686,3.964170358,7.865632044,7.803419363,0.12814895
FOKNEA_spec_0_LB_E,O=C1N[C@H](c2n(nnn2)C(C)(CC(C)(C)C)C)CC1,8,0,50.18264389,10.03915501,-0.34047,0.04559,-9.264665358,1.240567726,-4.012048816,10.50523308,0.766119874,1.30527876,2.037317518,1.649751687,1.764735704,13.3636778,14.28381295,-858.258647,-857.914024,-858.218764,9.377674302,-1.085272266,5.231473284,4.146201018,1.643034567,0.608629922
FOKNIE_spec_0_LB_E,n1(c(nnn1)[C@H]1NC(=O)CC1)C1CCCCC1,8,0,39.41168594,-27.11995888,-0.34463,0.04391,-9.377864782,1.194852574,-4.091506104,10.57271736,0.79168021,1.263136285,1.924118094,1.566930396,1.796118955,13.28085651,14.3151962,-778.426958,-778.075918,-778.38577,9.552289856,-1.120783143,5.3365365,4.215753356,1.665178938,0.600536061
FONGOF_spec_0_BA_2H,O=C(NC(=S)N[C@H](C(=O)O)Cc1nc[nH]c1)c1ccccc1,2,0,-37.74049759,-85.98162079,-0.30062,-0.00472,-8.180291068,-0.128437808,-4.154364438,8.05185326,1.071724939,0.933075236,3.121691808,1.604504318,2.956791198,13.31843043,15.47586844,-1384.913229,-1384.612466,-1384.92222,8.184182298,0.244657697,3.9697623,4.214419998,2.237078013,0.44701168
FONKIF_spec_0_BB,CSc1c(N=P(c2ccccc2)(c3ccccc3)c4cc5ccccc5[nH]4)cccc1,4,0,-59.92023468,32.39831924,-0.25738,0.0185,-7.003670132,0.5034109,-3.250129616,7.507081032,0.703558579,1.421345756,4.298312744,1.7513569,1.963809744,13.46528302,14.48288699,-1891.816782,-1891.569589,-1891.806139,6.7264676,-0.28961093,3.508039265,3.218428335,1.476363314,0.67734005
FONNUU_spec_0_LB_E,Brc1ccc([C@@H]2[C@@](N[C@@H](C32C(=O)c2ccccc2C3=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1,8,0,-37.27970886,67.49086761,-0.31738,-0.03199,-8.636354132,-0.870492686,-4.753423409,7.765861446,1.454766755,0.687395417,2.665628744,1.797323671,1.840606341,13.51124979,14.35968359,-4309.16347,-4308.852123,-4309.204193,8.472187756,1.108129842,3.682028957,4.790158799,3.115893654,0.320935215
FONYUD_spec_0_LB_E,C[C@]1(CC[C@H]([C@@]23N[C@@H]4[C@@H](C(C)C)[C@@H]3[N+]([O-])=O)C1(C)C)[C@@H]2OC4=O,8,0,41.54932022,66.04397583,-0.33727,-0.01493,-9.177588878,-0.406266202,-4.79192754,8.771322676,1.308957064,0.763966999,2.124393998,1.735778351,1.844172968,13.44970447,14.36325021,-1073.873319,-1073.541741,-1073.885375,9.022701589,0.328060638,4.347320475,4.675381114,2.514099051,0.397756803
FOVBEY_spec_0_LB_E,S1(=O)(=O)N(C(=O)[C@H]2N[C@H]([C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)c2ccccc2)[C@H]2[C@]3(C([C@@H](C2)CC3)(C)C)C1,8,0,17.59360313,102.8917542,-0.31925,0.03167,-8.68723945,0.861785038,-3.912727206,9.549024488,0.801622941,1.247469289,2.614743426,1.856545286,1.98179827,13.5704714,14.50087552,-2062.462271,-2062.148891,-2062.439132,8.527508532,-0.629644585,4.578576558,3.948931974,1.702937969,0.58722045
FOVJUX_spec_1_BB,Cc1c(/N=C2P(C(C)(C)C)(C(C)(C)C)=N/C(P(C(C)(C)C)(C(C)(C)C)=N/2)=N\c3c(C)cc(C)cc3C)c(C)cc(C)c1,4,0,67.26074219,116.057663,-0.27096,0.04203,-7.373200944,1.143695142,-3.114752901,8.516896086,0.569555243,1.755755939,3.928781932,2.007616651,2.068058515,13.72154277,14.58713576,-2308.657606,-2308.393007,-2308.633816,7.200109228,-0.647359206,3.923734217,3.276375011,1.36791034,0.731042065
FOWPIR_spec_0_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2ccc(Br)cc2,2,0,-29.26537323,-126.9621887,-0.3059,-0.06179,-8.32396726,-1.681392406,-5.002679833,6.642574854,1.883818102,0.530836814,2.978015616,1.576598013,2.89073017,13.29052413,15.40980742,-3901.824178,-3901.507344,-3901.886634,8.621496708,1.699515198,3.460990755,5.160505953,3.847282986,0.259923693
FOWVOD_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(Cl)nccc1,2,0,-18.34095192,-136.0729523,-0.3084,-0.02159,-8.39199576,-0.587494126,-4.489744943,7.804501634,1.291421964,0.774340245,2.909987116,1.538885307,1.978163321,13.25281142,14.49724057,-1599.340807,-1599.035623,-1599.367203,8.304483898,0.718272114,3.793105892,4.511378006,2.682831971,0.372740451
FOXCUR_spec_0_LB_E,CC1(C)[C@H]([C@]23N[C@H]4[C@@H](C(C)C)[C@H]3[N+]([O-])=O)CC[C@]1(C)[C@H]2OC4=O,8,0,41.60517502,65.83835602,-0.33442,-0.01791,-9.100036388,-0.487356174,-4.793696281,8.612680214,1.334051855,0.749596049,2.201946488,1.736799866,1.842585757,13.45072598,14.361663,-1073.870182,-1073.541311,-1073.88655,8.949040329,0.445396195,4.251822067,4.697218262,2.594635789,0.385410548
FOXXEX_spec_0_LB,[n+]1(c2c(cc(cc2ccc1)C)NS(=O)(=O)c1ccc(cc1)C)[O-],6,0,-40.06086349,-27.81515503,-0.29073,-0.02493,-7.911170322,-0.678380202,-4.294775262,7.23279012,1.275102294,0.784250804,3.390812554,1.640707761,1.871540047,13.35463388,14.39061729,-1390.804427,-1390.518819,-1390.834268,7.771793531,0.812015387,3.479889072,4.291904459,2.646699867,0.377829014
FOYFAD_spec_0_LB_E,[C@H]1([C@@]2(c3c(cccc3)NC2=O)[C@H]([C@H](C(=O)OC)N1)C(C)C)c1cc(ccc1)Cl,8,0,13.38820839,42.13924026,-0.30219,0.0286,-8.223012966,0.77824604,-3.722383463,9.001259006,0.76967781,1.299244939,3.07896991,1.730105815,1.851285768,13.44403193,14.37036301,-1647.680326,-1647.38518,-1647.658773,8.031335864,-0.586487304,4.308911584,3.72242428,1.607881973,0.621936197
FOZBEE_spec_0_LB_E,O=C1N[C@@H](C(=O)[C@]1(C(=O)OCc1ccccc1)C)CC(C)C,8,0,6.523393154,-0.880339146,-0.33693,0.02025,-9.168337002,0.55103085,-4.308653076,9.719367852,0.955025657,1.047092288,2.133645874,1.666108905,1.728281012,13.38003502,14.24735826,-1016.204649,-1015.868366,-1016.188701,9.150731226,-0.433967407,4.792349317,4.358381909,1.981856039,0.504577517
FOZBUU_spec_0_LB_E,O=C1N[C@H](C(=O)[C@@]1(C(=O)OC)C)COC(C)(C)C,8,0,46.51476669,-28.24176216,-0.33925,0.02478,-9.23146745,0.674298492,-4.278584479,9.905765942,0.924021689,1.08222568,2.070515426,1.605870091,1.703076922,13.31979621,14.22215417,-899.689909,-899.3478,-899.667977,9.309264843,-0.596800425,4.953032634,4.356232209,1.915670707,0.522010383
FUBXAD_spec_0_BA_2H,S=C(Nc1ccc(cc1)C)NC(=O)CCCBr,2,0,29.00494766,-69.03039551,-0.29458,-0.00234,-8.015934212,-0.063674676,-4.039804444,7.952259536,1.026124705,0.974540419,3.286048664,1.561227259,3.176675254,13.27515337,15.6957525,-3623.526585,-3623.21946,-3623.534931,8.357301225,0.227106344,4.06509744,4.292203785,2.265998983,0.441306465
FUBXEH_spec_0_BA_2H,O=C(NC(=S)Nc1cc(C)ccc1)CCCBr,2,0,28.84838867,-68.5934906,-0.29451,0.00046,-8.014029414,0.012517244,-4.000756085,8.026546658,0.99706947,1.002939143,3.287953462,1.558280858,3.16891781,13.27220697,15.68799506,-3623.529253,-3623.227786,-3623.534558,8.203339124,0.144356477,4.029491323,4.1738478,2.161687923,0.462601465
FUDJEU_spec_0_BA_2H,c1ccccc1NC(=O)Nc1ccc(cc1)C#C,2,0,-42.30066681,-117.9403,-0.28701,0.02004,-7.809943914,0.545316456,-3.632313729,8.35526037,0.789544696,1.266552742,3.492038962,1.516965785,1.765005603,13.2308919,14.28408285,-763.523227,-763.238457,-763.506191,7.748990378,-0.46357341,4.106281894,3.642708484,1.615734799,0.618913451
FUDPIF_spec_1_BA_2H,S=C(Nc1cccc2c1[nH]cc2)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)NCc1ccccc1,2,0,-5.638671398,55.54806519,-0.28048,-0.01489,-7.632253472,-0.405177746,-4.018715609,7.227075726,1.117331253,0.894989734,3.669729404,1.854181752,1.986341729,13.56810787,14.50541897,-1983.178024,-1982.903941,-1983.202822,7.458182146,0.674788297,3.391696924,4.066485222,2.43776234,0.410212261
FUGYUB_spec_2_LB_C,S1[C]N(C(=C1CCO)C)Cc1c(=O)[nH]c(nc1)C,7,0,25.4053669,-65.51281738,-0.44203,-0.13489,-12.02825514,-3.670545746,-7.849400444,8.357709396,3.68600321,0.271296562,-0.726272266,2.070736091,1.506518933,13.78466221,14.02559618,-1179.662442,-1179.222783,-1179.774093,11.96373691,3.038180021,4.462778446,7.500958467,6.303738647,0.158636018
FUHQEF_spec_0_BA_2H,s1c(NC(=O)NC(=O)c2c(F)cccc2F)nnc1c1c(Cl)cc(Cl)cc1,2,0,-56.38782501,-112.8710938,-0.30553,-0.01877,-8.313899042,-0.510757978,-4.41232851,7.803141064,1.247487564,0.801611197,2.988083834,1.602741243,1.678553694,13.31666736,14.19763094,-2502.358197,-2502.058393,-2502.379779,8.158086566,0.587276435,3.785405065,4.3726815,2.525534675,0.395955759
FUHRAC_spec_1_LB_E,OC(=O)[C@@H]1NC(=O)CC1,8,0,42.8009491,-120.7513199,-0.34106,0.05297,-9.280720084,1.441387858,-3.919666113,10.72210794,0.716453449,1.395764095,2.021262792,1.278624248,1.791374088,12.99255036,14.31045133,-475.248135,-474.896063,-475.187401,9.580372021,-1.652657168,5.616514594,3.963857427,1.398746984,0.714925581
FULYUJ_spec_0_LB_E,O=C1N([C@@](OC[C@H]2NC(=O)CC2)(c2c1cccc2)c1ccccc1)Cc1ccccc1,8,0,-23.27522087,68.27513885,-0.3256,0.00441,-8.86003184,0.120002274,-4.370014783,8.980034114,1.063304936,0.940463987,2.441951036,1.770982479,1.847088377,13.48490859,14.36616562,-1340.495487,-1340.177332,-1340.499692,8.657442967,0.114423937,4.271509515,4.385933452,2.251711272,0.444106672
FUMQIN_spec_0_BA_2H,C(=O)(O)CNC(=O)Nc1ccccc1,2,0,19.71254539,-122.1101303,-0.295,0.05473,-8.027363,1.489279922,-3.269041539,9.516642922,0.561470714,1.781036795,3.274619876,1.419643787,1.724367224,13.1335699,14.24344447,-684.241802,-683.947107,-684.187114,8.019063523,-1.488137043,4.753600283,3.26546324,1.121597267,0.891585625
FUMWOB_spec_0_LB_E,Brc1ccc([C@H]2[C@H]([N+]([O-])=O)[C@H](c3ccccc3)N[C@]24c5c(N(Cc6ccccc6)C4=O)cccc5)cc1,8,0,-26.00016212,90.94442749,-0.30705,0.00218,-8.35526037,0.059320852,-4.147969759,8.414581222,1.022371326,0.978118199,2.946722506,1.810364193,1.91120755,13.52429031,14.4302848,-4121.783333,-4121.487397,-4121.781878,8.05283287,-0.039592587,4.046212728,4.006620142,1.983707486,0.504106582
FUVLIS_spec_1_LB_C,[C]1N(C(=C(c2ccccc2)N1[C@@H]1CCCC[C@H]1/N=C/c1ccccc1)c1ccccc1)C(C)C,7,0,10.65753078,95.64152527,-0.40844,-0.0931,-11.11422422,-2.53338134,-6.823802778,8.580842876,2.71326984,0.368558993,0.18775866,1.92554433,1.83655052,13.63947044,14.35562777,-1365.901418,-1365.502644,-1366.003544,10.85119882,2.778991436,4.036103694,6.81509513,5.753757232,0.173799477
FUVRUJ_spec_0_LB_E,O(C(=O)[C@@]12NC(=O)C[C@@H]1C2)C,8,0,36.74747086,-116.2652283,-0.33167,0.05683,-9.025205038,1.546423862,-3.739390588,10.5716289,0.661347561,1.512064245,2.276777838,1.34384731,1.586702679,13.05777343,14.10577992,-552.625092,-552.289091,-552.566094,9.143057611,-1.605418177,5.374237894,3.768819717,1.321489887,0.756721644
FUWHIP_spec_1_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2cc(B(O)O)ccc2,2,0,-28.28508186,-120.4950409,-0.31524,-0.02956,-8.578121736,-0.804368984,-4.69124536,7.773752752,1.415518587,0.70645487,2.72386114,1.597862648,1.719622297,13.31178876,14.23869954,-1067.947445,-1067.636289,-1067.975278,8.466990378,0.757374896,3.854807741,4.612182637,2.759181535,0.362426316
FUWHUB_spec_1_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccccc2,2,0,-21.32350922,-133.4196625,-0.30728,-0.03147,-8.361518992,-0.856342758,-4.608930875,7.505176234,1.415172885,0.706627445,2.940463884,1.548693064,2.428515307,13.26261918,14.94759255,-1214.846839,-1214.543498,-1214.878114,8.254333287,0.851036535,3.701648376,4.552684911,2.799690542,0.357182333
FUWJAJ_spec_0_BA_2H,O=C(Nc1ccccc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-24.05863953,-127.2831192,-0.30712,-0.02634,-8.357165168,-0.716748276,-4.536956722,7.640416892,1.347045363,0.742365497,2.944817708,1.547814917,1.709456818,13.26174103,14.22853406,-891.905239,-891.600751,-891.929654,8.285544763,0.664366331,3.810589216,4.474955547,2.627576211,0.380578876
FUWKIR_spec_0_LB_E,s1cc2[C@@H]3N[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]34)c3ccccc3)c2c1,8,0,-68.44833374,-66.67073059,-0.31855,0.02813,-8.66819147,0.765456682,-3.951367394,9.433648152,0.82753268,1.208411491,2.633791406,1.553548146,1.675814732,13.26747426,14.19489198,-1275.114819,-1274.798373,-1275.087458,8.610938684,-0.744531115,4.6777349,3.933203784,1.653587937,0.604745582
FUXVEB_spec_0_BA_2H,P1(OCCNC(=S)Nc2ccccc2)N(c2ccccc2)CCN1c1ccccc1,2,0,-8.191096306,21.68122101,-0.28274,0.02944,-7.693751236,0.801103616,-3.44632381,8.494854852,0.699078914,1.430453673,3.60823164,1.759751251,2.556720124,13.47367737,15.07579737,-1925.388689,-1925.107282,-1925.36473,7.65747844,-0.651957933,4.154718186,3.502760254,1.476553745,0.677252693
GACVIQ_spec_4_LA,Fc1c(F)c(F)cc(c2cc3ccccc3c4c2C[N+]5(Cc6c(c7c8ccccc8ccc7C5)c9ccccc9cc6)Cc(c(c%10cc(F)c(F)c(F)c%10)c%11)c4c%12c%11cccc%12)c1,5,1,34.95800781,133.0506439,-0.37789,-0.1095,-10.28291595,-2.9796483,-6.631282123,7.303267646,3.01056354,0.332163725,1.01906693,2.052567097,2.004129731,13.76649321,14.52320698,-2808.172124,-2807.79723,-2808.285387,10.20139059,3.082044798,3.559672896,6.641717695,6.196133075,0.161390982
GACXEN10_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1)Nc1ccccc1,2,0,-45.61790848,-121.859848,-0.29878,-0.02358,-8.130222092,-0.641644812,-4.385933452,7.48857728,1.284383637,0.778583572,3.171760784,1.547725095,3.070242041,13.26165121,15.58931929,-1583.302212,-1582.996961,-1583.331504,8.306307061,0.797076329,3.754615366,4.551691695,2.758990638,0.362451393
GAFQAI_spec_0_LB_E,[C@@H]1(N[C@H](CC1(C)C)Cc1ccccc1)c1ccccc1,8,0,29.61901283,36.02510452,-0.30222,0.05415,-8.223829308,1.47349731,-3.375165999,9.697326618,0.587365259,1.702518126,3.078153568,1.654115678,2.052563955,13.36804179,14.5716412,-792.660178,-792.363099,-792.607479,8.083935501,-1.434013569,4.758974535,3.324960966,1.161528113,0.860934822
GAJTIY_spec_1_BA_2H,S=C(Nc1ccc(C(O)=O)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-29.79523849,-123.1542511,-0.31613,-0.0372,-8.602339882,-1.01226408,-4.807301981,7.590075802,1.522392723,0.656860733,2.699642994,1.586979402,2.424840054,13.30090552,14.9439173,-1403.445178,-1403.134576,-1403.482895,8.451915263,1.026332374,3.712791445,4.739123818,3.024583376,0.330624048
GANYID_spec_1_BB,O[C@H]([C@@H]1[N@@]2C[C@@H]([C@@H](CC2)C1)[C@@H](O)CO)c1ccnc2ccc(cc12)OC,4,0,37.03320694,53.31066132,-0.29728,0.0018,-8.089404992,0.04898052,-4.020212236,8.138385512,0.992955323,1.007094657,3.212577884,1.744204708,1.859565386,13.45813082,14.37864263,-1188.228192,-1187.935669,-1188.231432,7.959960362,0.088164936,3.935897713,4.024062649,2.057101249,0.486120943
GAPJAK_spec_0_BA_2H,O=C(N/C=C(C#N)/C(OCCOCC)=O)Nc1ccccc1,2,0,-40.19222641,-55.50799942,-0.31139,-0.01233,-8.473357846,-0.335516562,-4.404437204,8.137841284,1.191904979,0.838993056,2.82862503,1.65302581,1.775029592,13.36695192,14.29410684,-1047.048274,-1046.739606,-1047.067177,8.399288415,0.514377094,3.94245566,4.456832755,2.519160634,0.396957616
GAQFAH_spec_1_BA_2H,c1(cnccc1)CNC1=C(NCc2cnccc2)C(=O)C1=O,2,0,-44.88756943,-68.49478149,-0.29388,0.00992,-7.996886232,0.269937088,-3.863474572,8.26682332,0.902791507,1.107675462,3.305096644,1.586119047,1.775392952,13.30004516,14.2944702,-987.572672,-987.283815,-987.564861,7.86020337,-0.212548245,4.036375808,3.823827562,1.811235861,0.55210921
GAQHEN_spec_0_BA_2H,c1(ccccc1)C(=O)NC(=S)NC(=O)N,2,0,23.09923363,-127.4302063,-0.29838,-0.00856,-8.119337532,-0.232929584,-4.176133558,7.886407948,1.10570564,0.904399837,3.182645344,1.456275473,2.829179995,13.17020159,15.34825724,-1061.362589,-1061.062521,-1061.373626,8.165270375,0.300332222,3.932469077,4.232801298,2.278035311,0.438974758
GARBIM_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)C,2,0,25.18439293,-125.7022934,-0.29755,0.00027,-8.09675207,0.007347078,-4.044702496,8.104099148,1.009342185,0.990744284,3.205230806,1.43687208,3.099460272,13.15079819,15.61853752,-931.959903,-931.653033,-931.962855,8.350362318,0.080328053,4.135017133,4.215345185,2.148616857,0.465415691
GARFIQ_spec_0_BA_2H,c1c(cccc1NC(=S)Nc1cccc(c1)O)OC,2,0,-45.59758759,-91.35488892,-0.28859,0.01397,-7.852937926,0.380143258,-3.736397334,8.233081184,0.847839632,1.179468336,3.44904495,1.560132238,2.201622926,13.27405835,14.72070017,-1200.098576,-1199.812414,-1200.090761,7.786868647,-0.212657091,3.999762869,3.787105778,1.792877559,0.557762573
GATFAL_spec_0_LB_E,O(C(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(NC2=CC(=O)N(C2=O)Cc2ccccc2)cccc1)C)C,8,0,-5.79130125,79.25951385,-0.28923,-0.01518,-7.870353222,-0.413069052,-4.141711137,7.45728417,1.150135274,0.869462943,3.431629654,1.825704683,2.068154893,13.5396308,14.58723214,-1715.060677,-1714.782451,-1715.084658,7.570918976,0.652556583,3.459181197,4.11173778,2.443697888,0.409215887
GAXCOA_spec_0_LB_E,O(C(c1ccccc1)(c1ccccc1)[C@H]1NC[C@@H](OC(=O)c2ccccc2)C1)[Si](C)(C)C,8,0,2.419778109,78.009758,-0.31701,0.01247,-8.626285914,0.339326158,-4.143479878,8.965612072,0.957459756,1.04443032,2.675696962,1.823031184,1.946677158,13.5369573,14.4657544,-1617.622165,-1617.311842,-1617.613135,8.444323282,-0.245718942,4.345021112,4.09930217,1.933739543,0.517132725
GECKOO_spec_0_LB_E,O=C(C1)N[C@H](CC=C)[C@@H]1OS(=O)(C)=O,8,0,25.49136353,-89.06317139,-0.34177,0.04606,-9.300040178,1.253357084,-4.023341547,10.55339726,0.766922575,1.303912589,2.001942698,1.482022632,1.695817184,13.19594875,14.21489443,-1066.569678,-1066.221605,-1066.521215,9.471553632,-1.318746078,5.395149855,4.076403777,1.540000575,0.649350407
GEHRIU_spec_0_BB,c1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)ccccc1,4,0,-59.22701645,27.94188881,-0.25396,0.01345,-6.910607144,0.36599333,-3.272306907,7.276600474,0.735782632,1.359097044,4.391375732,1.686290705,2.148579858,13.40021682,14.6676571,-1322.717519,-1322.475795,-1322.711976,6.577648454,-0.15083279,3.364240622,3.213407832,1.534668749,0.651606414
GEHRUG_spec_0_BB,O=C(N(C)C1=O)C(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=C1N=P(c5ccccc5)(c6ccccc6)c7ccccc7,4,0,-9.833455086,110.0302277,-0.23023,0.01205,-6.264880622,0.32789737,-2.968491626,6.592777992,0.66830269,1.496327959,5.037102254,1.920246268,2.117866819,13.63417238,14.63694407,-2579.743898,-2579.534901,-2579.743098,5.687100966,-0.02176912,2.854435043,2.832665923,1.405531412,0.711474672
GEHVOH_spec_0_LB_E,c1(c(cc2c(c1)c(OC[C@@H]1[C@H](CC)[C@H](F)C(=O)N1)ncc2)C(=O)N)OC,8,0,6.552518845,-2.183768272,-0.28582,-0.00049,-7.777562348,-0.013333586,-3.895447967,7.764228762,0.977206837,1.023324809,3.524420528,1.69498436,1.821377863,13.40891047,14.34045511,-1263.076743,-1262.795798,-1263.082706,7.644906773,0.162261578,3.741322597,3.903584176,2.036441528,0.491052646
GEJDIJ_spec_0_BA_2H,N(c1cc(ccc1)C(F)(F)F)C(=S)NC(=O)c1ccccc1,2,0,-62.24860764,-106.7010422,-0.30841,-0.02349,-8.392267874,-0.639195786,-4.51573183,7.753072088,1.315080895,0.760409496,2.909715002,1.587879316,1.924011089,13.30180543,14.44308833,-1460.79563,-1460.492046,-1460.824068,8.260945658,0.773837793,3.743553932,4.517391725,2.725595566,0.36689229
GEJQIX_spec_0_LB_E,O=C1N[C@@]2(N=NC(=C([C@@H]2[C@H]1C#N)C#N)N)C(C)(C)C,8,0,32.16366577,-38.13592529,-0.32779,-0.05345,-8.919624806,-1.45444933,-5.187037068,7.465175476,1.802057676,0.554921195,2.38235807,1.625560896,1.710832652,13.33948701,14.2299099,-869.412669,-869.087785,-869.472106,8.840548478,1.617363982,3.611592248,5.22895623,3.785308719,0.264179245
GEJZEC_spec_0_LB_E,N1[C@@]([C@H]2C(=O)OC(=O)[C@H]2[C@H]1c1ccc(cc1)Cl)(C)C(=O)OC,8,0,-29.55008507,-29.07522011,-0.32375,0.02784,-8.80969075,0.757565376,-4.026062687,9.567256126,0.84711753,1.180473741,2.492292126,1.588863455,1.677212443,13.30278957,14.19628969,-1471.204053,-1470.882212,-1471.179965,8.757744187,-0.655468203,4.706606195,4.051137992,1.743476972,0.573566509
GEKDEG_spec_0_BA_1H,O1C(O[C@@H]([C@H]1C(O)(c1cc2c(cccc2)c2ccccc12)c1c2ccccc2c2ccccc2c1)C(O)(c1cc2ccccc2c2ccccc12)c1c2ccccc2c2ccccc2c1)(c1ccccc1)c1ccccc1,1,0,74.82202911,138.2728882,-0.2757,0.00602,-7.50218298,0.163812628,-3.669185176,7.665995608,0.878093371,1.138831054,3.799799896,2.11450759,2.171250337,13.8284337,14.69032758,-3112.907646,-3112.644374,-3112.913432,7.163999701,0.15744516,3.50327727,3.660722431,1.912621765,0.522842529
GELNOD_spec_0_BA_2H,S=C(Nc1ccc(C(F)(F)F)cc1)NC(=O)c1cccc(F)c1,2,0,-62.77477264,-107.8764114,-0.31352,-0.03197,-8.531318128,-0.869948458,-4.700633293,7.66136967,1.442036758,0.693463599,2.770664748,1.592522517,1.87400898,13.30644863,14.39308623,-1560.050773,-1559.74226,-1560.087607,8.395070648,1.002304708,3.69638297,4.698687678,2.986387784,0.334852696
GEMZUU_spec_0_BA_1H,Oc1c(c2ccccc2cc1CN1CCOCC1)c1c(c(cc2ccccc12)CN1CCOCC1)O,1,0,11.67213345,82.27207184,-0.26462,0.02241,-7.200680668,0.609807474,-3.295436597,7.810488142,0.695212781,1.438408538,4.101302208,1.84855412,1.953896215,13.56248024,14.47297346,-1572.935412,-1572.68166,-1572.915972,6.904947173,-0.528989616,3.716968394,3.187978778,1.367136819,0.731455686
GENBAD_spec_0_BA_1H,c1(c(c(cc2CCCCc12)CN1CCOCC1)O)c1c(O)c(cc2CCCCc12)CN1CCOCC1,1,0,46.96284103,91.84367371,-0.27322,0.05733,-7.434698708,1.560029562,-2.937334573,8.99472827,0.479610619,2.085024725,3.867284168,1.890211257,1.977051136,13.60413737,14.49612838,-1577.789955,-1577.526733,-1577.742645,7.162639131,-1.287371334,4.225005232,2.937633898,1.02126417,0.979178581
GENTUP_spec_0_BA_2H,S=C(Nc1c(cccc1)C)NC(=O)c1ccccc1,2,0,-49.47499466,-83.1672821,-0.29357,-0.0147,-7.988450698,-0.40000758,-4.194229139,7.588443118,1.159101926,0.862736898,3.313532178,1.577321912,1.963441769,13.29124803,14.48251902,-1163.012175,-1162.72277,-1163.031918,7.875115217,0.53723467,3.668940274,4.206174944,2.411037839,0.414759148
GEQDEN_spec_0_LB_E,S(=O)(=O)(NC[C@H]1NCCC1)C(F)(F)F,8,0,41.34753799,-102.2837219,-0.33936,0.08543,-9.234460704,2.324669902,-3.454895401,11.55913061,0.516314879,1.936802601,2.067522172,1.466259744,1.75396625,13.18018586,14.2730435,-1193.017066,-1192.673468,-1192.936958,9.349782617,-2.179850831,5.764816724,3.584965893,1.114691157,0.897109476
GERHER_spec_1_LB_C,c1cc2[C@H]3[N@@](CCc2cc1)[C][N@]1[C@@H]3c2ccccc2CC1,7,0,-15.55307388,-0.572870672,-0.43612,-0.10777,-11.86743577,-2.932572578,-7.400004173,8.93486319,3.064404043,0.326327725,-0.565452892,2.370701596,1.585587555,14.08462771,14.1046648,-844.791167,-844.35527,-844.906988,11.86136763,3.151651559,4.354858033,7.506509593,6.469520457,0.154570962
GERHIV_spec_1_LB_C,[N@]12[C][N@@]3[C@H]([C@@H]1c1c(CC2(C)C)cccc1)c1c(CC3(C)C)cccc1,7,0,10.70807648,65.69400787,-0.43062,-0.09384,-11.71777307,-2.553517776,-7.135645422,9.164255292,2.778045458,0.359965312,-0.415790192,2.171086026,1.707102375,13.88501214,14.22617962,-1002.077111,-1001.652549,-1002.182509,11.55292641,2.868027137,4.342449635,7.210476772,5.9863648,0.167046285
GESYAF_BA_PA,[P@]1(=O)(O)OC([C@H]2[C@H](C(O1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)(c1ccccc1)c1ccccc1,3,0,9.438773155,111.0552139,-0.32178,0.04034,-8.756084292,1.097707876,-3.829188208,9.853792168,0.744012157,1.344064059,2.545898584,1.842013671,1.888455311,13.55593979,14.40753256,-1991.6672,-1991.348151,-1991.632504,8.681769959,-0.944126734,4.812948347,3.868821612,1.554949232,0.643107813
GETXIN_spec_0_LB_E,O=C([C@H]1[C@H](N[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1,8,0,-22.03093719,68.06343842,-0.30458,-0.00125,-8.288048212,-0.03401425,-4.161031231,8.254033962,1.048831455,0.953442038,3.013934664,1.770744137,1.984944225,13.48467025,14.50402147,-1286.312362,-1286.014971,-1286.320577,8.092425457,0.223541651,3.934441903,4.157983554,2.197113042,0.455142717
GEXSOU_spec_1_LB_C,N1(C(=C(N([C]1)C)C#N)C#N)C,7,0,44.18540573,-126.7599182,-0.52682,-0.18829,-14.33550975,-5.123634506,-9.729572127,9.211875242,5.138181493,0.194621385,-3.033526872,2.152364382,1.081082445,13.8662905,13.60015969,-489.673168,-489.142381,-489.859561,14.44345737,5.07201448,4.685721446,9.757735926,10.15995205,0.098425661
GEYYUE_spec_1_BA_1H,c1(c(c2ccccc2c2ccccc12)O)c1c(c2ccccc2c2ccccc12)O,1,0,-71.11451721,33.10568237,-0.26945,0.00492,-7.33211173,0.133880088,-3.599115821,7.465991818,0.867509301,1.152725393,3.969871146,1.713113003,1.885690798,13.42703912,14.40476804,-1228.329716,-1228.071045,-1228.328706,7.038800049,-0.027483514,3.533141782,3.505658268,1.739194271,0.574978895
GIDKOW_spec_0_BA_2H,O=C(OCC(C)C)NC(=S)Nc1cccc2c1cccc2,2,0,-17.44787979,-25.74778366,-0.28209,0.00137,-7.676063826,0.037279618,-3.819392104,7.713343444,0.94561821,1.057509246,3.62591905,1.630885998,1.829249642,13.34481211,14.34832689,-1278.787293,-1278.509137,-1278.790354,7.569014178,0.083294096,3.742860041,3.826154137,1.955650935,0.511338697
GIDXIC_spec_1_BA_1H,OC(c1ccc2c(cccc2)c1c1c(C(O)(c2ccccc2)c2ccccc2)ccc2c1cccc2)(c1ccccc1)c1ccccc1,1,0,30.76692581,129.9632721,-0.27996,0.01431,-7.618103544,0.389395134,-3.614354205,8.007498678,0.815707679,1.225929369,3.683879332,1.927839589,2.029277505,13.6417657,14.54835475,-1923.865436,-1923.598994,-1923.861153,7.250259839,-0.116546426,3.683403133,3.566856706,1.726998961,0.579039144
GIFSAS_spec_0_BA_2H,c1ccc(cn1)NC(=O)Nc1ccccc1Oc1ccccc1NC(=O)Nc1cnccc1,2,0,-63.66930389,-11.18075943,-0.28009,0.01688,-7.621641026,0.459328432,-3.581156297,8.080969458,0.793511254,1.260221571,3.68034185,1.748325489,1.945216655,13.4622516,14.4642939,-1480.876137,-1480.60263,-1480.862374,7.44250838,-0.374510498,3.908509439,3.533998941,1.597686881,0.62590487
GIGGEK_spec_0_LB_E,Brc1ccc([C@H]2N[C@H](C[C@@]2(N2C(=O)c3c(C2=O)cccc3)C(=O)OC)C(=O)OC)cc1,8,0,-30.71740913,18.6813736,-0.31354,-0.03415,-8.531862356,-0.92926931,-4.730565833,7.602593046,1.471751346,0.679462603,2.77012052,1.74290903,1.80406722,13.45683514,14.32314447,-3984.967967,-3984.659144,-3985.007136,8.403506182,1.065843326,3.668831428,4.734674754,3.055079726,0.3273237
GIHFOT_spec_0_BA_2H,O=C(C(C)(C)C)NC(Nc1ccc([N+]([O-])=O)cc1)=S,2,0,32.36504364,-61.37272263,-0.31767,-0.03567,-8.644245438,-0.970630638,-4.807438038,7.6736148,1.505904394,0.664052781,2.657737438,1.60071237,2.600692853,13.31463848,15.1197701,-1254.43334,-1254.115213,-1254.469335,8.656681048,0.979474343,3.838603352,4.818077695,3.023739437,0.330716327
GIHKUF_spec_0_BA_2H,O(c1c(cc(NC(=O)Nc2ccc(c(C(=O)NCC)c2)OC)cc1)C(=O)NCC)C,2,0,-0.878757238,24.80706215,-0.27751,0.02305,-7.551435614,0.62722277,-3.462106422,8.178658384,0.732771826,1.364681289,3.750547262,1.765383546,1.893025448,13.47930966,14.41210269,-1411.152137,-1410.879905,-1411.130588,7.407813845,-0.586378458,3.997096151,3.410717693,1.455180804,0.687199829
GIHMER_spec_0_BA_2H,c1(ccccc1)C(=S)NC(=O)NCCCCCC,2,0,44.92205811,-45.2779007,-0.31198,-0.01872,-8.489412572,-0.509397408,-4.49940499,7.980015164,1.268459072,0.788358112,2.812570304,1.636579662,2.578152154,13.35050578,15.0972294,-1128.540813,-1128.231614,-1128.564467,8.413737669,0.643658456,3.885039607,4.528698062,2.63949769,0.378859964
GIHMIV_spec_0_BA_2H,S=C(NCCCCCC)NC(=O)c1ccc(cc1)C(F)(F)F,2,0,45.52309036,-47.51807785,-0.30369,-0.02498,-8.263830066,-0.679740772,-4.471785419,7.584089294,1.318343183,0.758527835,3.03815281,1.657509694,2.994633031,13.37143581,15.51371028,-1465.646887,-1465.340798,-1465.675915,8.329110214,0.789892519,3.769608847,4.559501367,2.757454892,0.362653258
GIHMUH_spec_0_BA_2H,c1cc(ccc1)C(=O)NC(=O)NCCCCCC,2,0,45.65122223,-44.94934082,-0.33751,0.00094,-9.184119614,0.025578716,-4.579270449,9.20969833,1.138458454,0.878380758,2.117863262,1.62617527,1.80335648,13.34010138,14.32243373,-805.593675,-805.257531,-805.594668,9.146948842,0.02702092,4.559963961,4.586984881,2.307082959,0.433447786
GIJVEC_spec_0_BA_2H,c1(c(cccc1)C#CC#C[Si](C)(C)C)NC(=O)NC(=O)C(Cl)(Cl)Cl,2,0,-32.31330109,-74.93539429,-0.2947,-0.01133,-8.01919958,-0.308305162,-4.163752371,7.710894418,1.124177875,0.889538944,3.282783296,1.638838545,1.813172411,13.35276466,14.33224966,-2548.818957,-2548.531297,-2548.835691,7.827631324,0.455355568,3.686137878,4.141493446,2.326549973,0.429820985
GIKCUB_spec_1_BA_2H,c1ccc(cn1)NC(=O)Nc1ccccc1NC(=O)Nc1cccnc1,2,0,-59.75332642,-37.69386292,-0.29315,0.01854,-7.97702191,0.504499356,-3.736261277,8.481521266,0.82294484,1.215148271,3.324960966,1.657985526,1.823759857,13.37191164,14.3428371,-1174.592657,-1174.304098,-1174.575797,7.852094373,-0.458784204,4.155439288,3.696655084,1.644261637,0.608175717
GINDEN_spec_0_BA_2H,S=C(Nc1c([N+]([O-])=O)cccc1)NC(C(C)(C)C)=O,2,0,31.8699646,-61.72046661,-0.30688,-0.03302,-8.350634432,-0.898520428,-4.62457743,7.452114004,1.434942917,0.696891833,2.951348444,1.598191672,2.420989468,13.31211779,14.94006671,-1254.425816,-1254.120634,-1254.458864,8.304429475,0.899282347,3.702573564,4.601855911,2.859778133,0.349677476
GINJAP_spec_0_BA_2H,Clc1ccc(cc1Cl)NC(=S)NC(=O)CCC,2,0,11.83261299,-99.58391571,-0.30407,-0.0097,-8.274170398,-0.26395058,-4.269060489,8.010219818,1.137601581,0.879042379,3.027812478,1.531586984,1.7680119,13.2455131,14.28708915,-1929.809793,-1929.509841,-1929.825438,8.162113853,0.425722353,3.86819575,4.293918103,2.383247109,0.4195956
GINJIX_spec_0_BA_2H,Clc1n(nc(C)c1C(=O)NC(=S)Nc1ccc(cc1)C)c1ccccc1,2,0,-57.63470078,-33.44485855,-0.28729,-0.00875,-7.817563106,-0.23809975,-4.027831428,7.579463356,1.070222604,0.934385049,3.48441977,1.675314207,1.933665475,13.38924032,14.45274272,-1886.950453,-1886.668883,-1886.967621,7.661913898,0.467165315,3.597374292,4.064539607,2.296186173,0.435504756
GINJOD_spec_1_BA_1H,Oc1c(c2c(O)ccc3ccccc23)c2ccccc2cc1/C=N/C(C)(C)C,1,0,-49.48703384,49.97439194,-0.26928,-0.00197,-7.327485792,-0.053606458,-3.690546125,7.273879334,0.936235678,1.068107127,3.974497084,1.739905575,1.900838717,13.45383169,14.41991596,-1171.769873,-1171.510482,-1171.781339,7.058392257,0.312005912,3.373193173,3.685199085,2.013032104,0.496763066
GIPDOB_spec_1_BA_2H,S=C(Nc1ccccc1)N[C@H]1[C@H](N(Cc2c(cccc2)B(O)O)C)CCCC1,2,0,43.72949982,52.39104462,-0.28688,0.0243,-7.806406432,0.66123702,-3.572584706,8.467643452,0.753654872,1.326867293,3.495576444,1.767473192,2.690315763,13.48139931,15.20939301,-1555.07167,-1554.78852,-1555.051945,7.70490791,-0.536744865,4.120826387,3.584081523,1.558624309,0.64159143
GIPRAA_spec_0_LB_E,S1[C@H](N(C(=O)C1)c1ccccc1)[C@@H]1NC[C@@H](O)[C@H]1O,8,0,7.759584904,-58.44522476,-0.31017,0.0388,-8.440159938,1.05580232,-3.692178809,9.495962258,0.717788466,1.39316811,2.861822938,1.578943144,1.810689377,13.29286926,14.32976662,-1238.441079,-1238.119583,-1238.39283,8.748356254,-1.312922839,5.030639546,3.717716708,1.373723698,0.727948423
GIQJAU_spec_0_BA_2H,O=C(Nc1ncccc1c1ccccc1)Nc1ccccc1,2,0,-62.01253128,-33.43607712,-0.2877,0.00873,-7.82871978,0.237555522,-3.795582129,8.066275302,0.893004712,1.11981492,3.473263096,1.610951932,1.83804945,13.32487805,14.3571267,-934.490776,-934.207381,-934.487897,7.711574703,-0.078341621,3.894958162,3.816616541,1.869925326,0.534780713
GIRFAP_spec_0_LB_E,N1C(=O)[C@H]([C@H]2OC(=O)[C@@]12CC(C)C)C,8,0,46.78793716,-34.51776505,-0.34419,0.05611,-9.365891766,1.526831654,-3.919530056,10.89272342,0.7051825,1.418072627,1.93609111,1.498623383,1.602923426,13.2125495,14.12200067,-670.594873,-670.248395,-670.536966,9.428151449,-1.57573054,5.501940995,3.926210455,1.400880939,0.713836538
GIRTAD_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2c([N+]([O-])=O)cccc2,2,0,-22.62039757,-133.3430786,-0.30026,-0.04196,-8.170494964,-1.141790344,-4.656142654,7.02870462,1.542223325,0.648414522,3.131487912,1.564132469,2.207237348,13.27805858,14.72631459,-1214.851541,-1214.555427,-1214.894373,8.0576765,1.165518685,3.446078907,4.611597592,3.085656615,0.324080131
GISDAO_spec_0_BA_2H,c1(c2ccccc2)ccc(cc1)C(=O)NC(=S)Nc1ccc(Cl)cc1,2,0,-60.19974518,-27.23119164,-0.29651,-0.0267,-8.068452214,-0.72654438,-4.397498297,7.341907834,1.31695955,0.759324764,3.233530662,1.65713972,1.880546738,13.37106584,14.39962398,-1814.357729,-1814.06622,-1814.391737,7.932368002,0.925405291,3.503481355,4.428886647,2.799363682,0.357224039
GISTOS_spec_0_BA_2H,c1ccccc1NC(=S)Nc1c(/N=C/c2c3ccccc3cc3ccccc23)cccc1,2,0,-52.30155182,56.02618408,-0.26924,-0.04351,-7.326397336,-1.183968014,-4.255182675,6.142429322,1.473894012,0.678474837,3.97558554,1.783234045,1.900106977,13.49716016,14.41918422,-1642.103743,-1641.842688,-1642.157856,7.103672027,1.472490488,2.815590769,4.288081258,3.265325535,0.306248179
GIVCIA_spec_0_LB_E,[C@@H]1(C(=O)OCC)[C@H](C2([C@](CC(=O)OC)(N1)C(=O)OC)C(=O)c1ccccc1C2=O)c1ccc(cc1)Cl,8,0,-9.218790054,68.95861053,-0.31901,-0.03178,-8.680708714,-0.864778292,-4.772743503,7.815930422,1.457221298,0.686237568,2.621274162,1.811199782,1.97313215,13.5251259,14.4922094,-2122.113521,-2121.801218,-2122.153674,8.498201854,1.092619344,3.702791255,4.795410599,3.105219985,0.322038376
GIVCOG_spec_0_LB_E,[C@@H]1(C(=O)OCC)[C@@H](c2ccc(C)cc2)[C@@]2([C@](C(=O)OC)(CC(=O)OC)N1)C(=O)N(c1c2cccc1)C(=O)OC(C)(C)C,8,0,12.79918385,103.8749542,-0.30338,0.029,-8.255394532,0.7891306,-3.733131966,9.044525132,0.77042598,1.297983228,3.046588344,1.906407188,1.99061351,13.6203333,14.50969076,-1989.71875,-1989.426212,-1989.702098,7.960368533,-0.453124233,4.206746383,3.75362215,1.674652803,0.597138701
GIWMEF_spec_0_BA_1H,Clc1ncc(COCc2c(O)c(c3c(c2)cccc3)c2c(O)c(cc3ccccc23)COCc2ccc(Cl)nc2)cc1,1,0,-48.55982971,84.54090881,-0.29274,0.00671,-7.965865236,0.182588494,-3.891638371,8.14845373,0.929308168,1.076069311,3.33611764,1.853375168,1.920252463,13.56730128,14.43932971,-2642.146767,-2641.858872,-2642.144172,7.834026003,-0.070613583,3.952319793,3.88170621,1.906177117,0.524610222
GIXKUW_spec_0_LB_E,Clc1c2[C@@H]3[C@H]([C@](OC(=O)C)(Oc2ccc1)C(=O)OCc1ccccc1)[C@@H](c1ccccc1)C(C(=O)OCC)(C(=O)OCC)N3,8,0,10.35368633,113.966629,-0.30933,0.03556,-8.417302362,0.967637384,-3.724832489,9.384939746,0.739183066,1.352844845,2.884680514,1.894772605,1.975098183,13.60869872,14.49417543,-2468.936053,-2468.635347,-2468.908509,8.182631248,-0.749510802,4.466071025,3.716560223,1.546417401,0.646655941
GIYGUR_spec_0_BA_2H,N(C(=S)NC(=O)OCC)c1ccc(cc1)Cl,2,0,15.69320774,-116.7583313,-0.29774,0.0033,-8.101922236,0.08979762,-4.006062308,8.191719856,0.979558353,1.020868228,3.20006064,1.493902492,1.781707379,13.20782861,14.30078462,-1506.125758,-1505.83069,-1506.127565,8.029213375,0.049171,3.990021188,4.039192188,2.044484573,0.489120834
GIYJEE_spec_0_BA_2H,Cc1cc(ccc1)C(=O)NC(=O)Nc1nnc(/C=C/c2ccccc2)s1,2,0,-59.33597565,-33.46130753,-0.28322,-0.01863,-7.706812708,-0.506948382,-4.106880545,7.199864326,1.171304558,0.853748918,3.595170168,1.672333653,1.783384487,13.38625977,14.30246173,-1501.363535,-1501.086496,-1501.385949,7.538619045,0.60991632,3.464351363,4.074267682,2.395781404,0.417400351
GIZCOI_spec_0_BA_2H,S=C(Nc1ccccc1NC(=S)NC(=O)c1ccccc1)NC(=O)c1ccccc1,2,0,-61.25566101,-17.35037994,-0.2948,-0.01762,-8.02192072,-0.479464868,-4.250692794,7.542455852,1.197778919,0.834878611,3.280062156,1.723469998,1.931759189,13.43739611,14.45083643,-2015.142719,-2014.854443,-2015.167569,7.844393546,0.67620329,3.584095128,4.260298418,2.532039743,0.394938509
GIZSUE_spec_0_LB_E,O([C@@H]1[C@@H]2CN[C@]1(C(=O)O2)C)C(c1ccccc1)c1ccccc1,8,0,-23.68326378,19.43239594,-0.32207,0.02613,-8.763975598,0.711033882,-4.026470858,9.47500948,0.85553833,1.168854703,2.538007278,1.651999511,1.796851983,13.36592563,14.31592923,-1015.917864,-1015.596514,-1015.89631,8.74438339,-0.586514516,4.665448953,4.078934437,1.783076646,0.560828387
GOBROG_spec_1_BA_PA,P1(=O)(Oc2cccc3c2C2(CC3)CCc3cccc(O1)c23)O,3,0,-36.66550064,-17.32946396,-0.31448,0.04559,-8.557441072,1.240567726,-3.658436673,9.798008798,0.683004025,1.464120215,2.744541804,1.59972104,1.690996176,13.31364716,14.21007342,-1299.285848,-1298.976386,-1299.243638,8.420894267,-1.148593194,4.78474373,3.636150536,1.381640425,0.723777317
GOBRUM_spec_1_BA_PA,P1(=O)(Oc2c3C4(c5c(O1)c(ccc5CC4)c1ccccc1)CCc3ccc2c1ccccc1)O,3,0,-48.57780457,76.43837738,-0.29415,0.0185,-8.00423331,0.5034109,-3.750411205,8.50764421,0.82664389,1.20971075,3.297749566,1.77887186,1.884901671,13.49279797,14.40397892,-1761.39453,-1761.108863,-1761.384215,7.773399004,-0.280685591,4.027042298,3.746356706,1.742617476,0.573849404
GOCGOX_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1N[C@@H]([C@H](P(=O)(c2ccccc2)c2ccccc2)[C@H]1P(=O)(c1ccccc1)c1ccccc1)C(=O)OC,8,0,17.87415314,114.5230637,-0.30916,0.00932,-8.412676424,0.253610248,-4.079533088,8.666286672,0.960191536,1.041458879,2.889306452,1.899392833,1.999061183,13.61331895,14.51813843,-5003.86375,-5003.564578,-5003.862429,8.140888961,-0.035946259,4.08841761,4.052471351,2.008420569,0.497903684
GODGIS_spec_0_LB_E,O1C/C(=C\C[C@@H]2C(=O)O[C@H]1[C@@]1([C@H]2[C@H](N[C@H]1c1ccccc1)C(=O)OC)C(=O)OC)/c1ccc(cc1)Cl,8,0,-10.14676762,75.78523254,-0.30763,0.01954,-8.371042982,0.531710756,-3.919666113,8.902753738,0.862866866,1.158927338,2.930939894,1.81195005,1.900430002,13.52587616,14.41950725,-2086.15342,-2085.851999,-2086.141419,8.202087399,-0.326564011,4.264325705,3.937761694,1.818103052,0.550023828
GODZEF_spec_1_LB_C,N1([C]N2[C@@H]3c4ccccc4C[C@@H]3OCC2=C1C)c1c(cc(cc1C)C)C,7,0,-46.3637619,52.11162567,-0.42431,-0.09346,-11.54606913,-2.543177444,-7.044623289,9.00289169,2.7561543,0.362824389,-0.244086258,2.043940753,1.701829606,13.75786687,14.22090685,-1076.08291,-1075.662892,-1076.189143,11.4292778,2.890748656,4.269264574,7.160013231,6.004053927,0.166554134
GOGREB_spec_2_BA_PA,P1(=O)(Oc2c(-c3c(O1)c(cc1ccccc31)c1c(cccc1CC)CC)c1c(cc2c2c(cccc2CC)CC)cccc1)NP1(=O)Oc2c(-c3c(O1)c(cc1ccccc31)c1c(cccc1CC)CC)c1c(cc2c2c(cccc2CC)CC)cccc1,3,0,79.44902039,133.0642853,-0.29033,-0.01013,-7.900285762,-0.275651482,-4.087968622,7.62463428,1.095887805,0.91250217,3.401697114,2.220279676,2.242303713,13.93420579,14.76138096,-4281.77432,-4281.49063,-4281.800399,7.719602066,0.709646101,3.504977983,4.214624083,2.533975427,0.394636818
GOGZUY_spec_0_BB,O([C@@H]([C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)c1ccnc2c1cccc2)C,4,0,31.351017,43.5886116,-0.29352,0.00492,-7.987090128,0.133880088,-3.92660502,8.120970216,0.949284788,1.053424654,3.314892748,1.701717167,2.314770742,13.41564328,14.83384799,-961.299643,-961.013533,-961.299587,7.785453654,-0.001523838,3.893488746,3.891964908,1.945220833,0.514080449
GOHBAH_spec_0_BB,O([C@@H]([C@H]1[N@]2CC[C@@H](C1)[C@H](C2)C=C)c1ccnc2c1cccc2)c1ccccc1,4,0,12.30248356,70.80528259,-0.29529,-0.00356,-8.035254306,-0.096872584,-4.066063445,7.938381722,1.041325078,0.960314911,3.26672857,1.761750929,2.221875649,13.47567704,14.7409529,-1153.044379,-1152.757359,-1153.054066,7.810216028,0.263596832,3.773309598,4.03690643,2.159458838,0.463078982
GOHHUJ_spec_0_LB,c1c2c(ccc([C@@H](c3cc(Cl)ccc3)C(C)C)[n+]2[O-])ccc1,6,0,-14.1176033,1.545890808,-0.28277,-0.01235,-7.694567578,-0.33606079,-4.015314184,7.358506788,1.095517641,0.912810495,3.607415298,1.643845889,2.315545643,13.357772,14.83462289,-1325.032673,-1324.75948,-1325.050476,7.433964,0.484444554,3.474759723,3.959204277,2.255594596,0.44334208
GOHMUO_spec_0_BA_2H,O=N(=O)c1cc(c(cc1)NC(=S)NC(=O)OC)OC,2,0,16.4305687,-113.6640091,-0.30675,-0.03364,-8.34709695,-0.915391496,-4.631244223,7.431705454,1.44303506,0.692983856,2.954885926,1.548621808,1.747087882,13.26254792,14.26616513,-1326.251636,-1325.949749,-1326.285617,8.214767912,0.924670583,3.645048664,4.569719248,2.864479452,0.349103569
GOHNEZ_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)NC(=O)OC,2,0,15.10661316,-114.0914307,-0.28623,0.01503,-7.788719022,0.408987342,-3.68986584,8.197706364,0.830421908,1.204207151,3.513263854,1.495859722,1.794052425,13.20978584,14.31312967,-1121.727639,-1121.444709,-1121.717318,7.698921402,-0.280848859,3.989885131,3.709036271,1.723978211,0.580053735
GOJNAV_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)NC(c2ccccc2C)=O,2,0,-40.94775772,-87.57186127,-0.31742,-0.03828,-8.637442588,-1.041652392,-4.83954749,7.595790196,1.541723725,0.648624643,2.664540288,1.615700583,1.891567833,13.3296267,14.41064508,-1367.532975,-1367.221194,-1367.572889,8.483997503,1.08611582,3.698940842,4.785056662,3.095043721,0.323097213
GOJSOQ_spec_1_LB_E,S=C1N[C@@]2(c3c(cccc3)N(C2=O)C)[C@H](/C/1=C(\C(=O)OC)/O)c1cc(ccc1)Br,8,0,-35.78572845,11.70945835,-0.30762,-0.0263,-8.370770868,-0.71565982,-4.543215344,7.655111048,1.348171537,0.741745373,2.931212008,1.707985942,1.933759158,13.42191206,14.4528364,-4193.376687,-4193.071819,-4193.412911,8.295885095,0.985705754,3.655089671,4.640795424,2.946163311,0.339424497
GOJWAF_spec_0_LB_E,O(C)CCCN1C(=O)[C@@]2(N[C@@H]3c4ccccc4NC(=O)[C@@H]3[C@@H]2C1=O)Cc1ccccc1,8,0,-17.19395828,77.06336975,-0.30539,0.02683,-8.310089446,0.730081862,-3.790003792,9.040171308,0.794461092,1.258714882,2.99189343,1.770038135,1.891814487,13.48396425,14.41089173,-1394.898293,-1394.598634,-1394.877894,8.154140913,-0.555085349,4.354613131,3.799527782,1.657599761,0.60328194
GOLFET_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(cc1)Cl,2,0,-55.52225113,-129.9900055,-0.30167,-0.02437,-8.208863038,-0.663141818,-4.436002428,7.54572122,1.30392556,0.766914945,3.093119838,1.546199157,1.78134041,13.26012527,14.30041766,-2502.515577,-2502.218115,-2502.546587,8.094357467,0.843825514,3.625265977,4.469091491,2.754663917,0.363020691
GONJOI_spec_0_BA_2H,S=C(NCc1cc(cc(c1)C(C)(C)C)CNC(=S)NCC)NCC,2,0,49.43267441,34.6337471,-0.2831,0.04202,-7.70354734,1.143423028,-3.280062156,8.846970368,0.6080504,1.644600513,3.598435536,1.746837842,3.41488711,13.46076396,15.93396436,-1719.495971,-1719.21274,-1719.460732,7.707112033,-0.958902525,4.333007279,3.374104754,1.313704566,0.761206154
GOQBOG_spec_0_BA_2H,C(=O)(NCC(F)(F)F)NCC(F)(F)F,2,0,39.6919899,-124.1865692,-0.36262,0.07907,-9.867397868,2.151605398,-3.857896235,12.01900327,0.619159635,1.615092365,1.434585008,1.394119459,1.450211268,13.10804557,13.96928851,-978.123657,-977.755408,-978.05415,10.02057084,-1.89138278,5.955976809,4.064594029,1.386919825,0.721022212
GORBOE_spec_0_BA_2H,C(=O)(NC(=O)Nc1ccc(Cl)cc1)NC(=O)c1c(F)cccc1F,2,0,-31.71646881,-127.2151642,-0.29788,-0.01808,-8.105731832,-0.491982112,-4.298856972,7.61374972,1.213605119,0.823991251,3.196251044,1.58864146,1.723896873,13.30256757,14.24297412,-1627.586159,-1627.290339,-1627.606783,8.049676348,0.561207914,3.744234217,4.305442131,2.475383599,0.403977792
GORWOC_spec_0_LB_E,FC(F)(F)[C@H]([C@@]1([C@H]2[C@]3(C(N(C)c4ccccc43)=O)N[C@H]1C)[N+]([O-])=O)Oc5c2cccc5,8,0,-33.23963165,23.26142311,-0.31139,-0.00937,-8.473357846,-0.254970818,-4.364164332,8.218387028,1.15873895,0.863007151,2.82862503,1.727249373,1.834641956,13.44117549,14.3537192,-1575.807345,-1575.503222,-1575.816675,8.275612602,0.253882362,4.01086512,4.264747482,2.267350128,0.441043484
GUBKOF_spec_0_LB,c1(c2[n+]([O-])cccc2ccc1)c1ccc(cc1)C(F)(F)F,6,0,-69.943573,-74.96836853,-0.28821,-0.0238,-7.842597594,-0.64763132,-4.245114457,7.194966274,1.25233365,0.798509247,3.459385282,1.554054938,2.181498021,13.26798105,14.70057527,-1045.24421,-1044.962038,-1045.271767,7.678295161,0.74986455,3.464215306,4.214079855,2.563130097,0.390147968
GUCFOC_spec_0_BA_2H,O=C(Nc1cccc2cccnc12)Nc1cccc2cccnc12,2,0,-64.89488983,-33.31596375,-0.27404,-0.00452,-7.457012056,-0.122995528,-3.790003792,7.334016528,0.979281182,1.02115717,3.84497082,1.620566266,1.859756597,13.33449238,14.37883384,-1026.754032,-1026.48556,-1026.759145,7.305498981,0.139131888,3.583183546,3.722315435,1.933424846,0.517216897
GUDBEM_spec_0_LB_E,N1[C@@H]2C[C@@H]3[C@@](O)(c4ccccc4)[C@]1([C@H](C2=O)C3)C(=O)OC(C)(C)C,8,0,15.96866131,38.92599106,-0.31088,0.03929,-8.459480032,1.069135906,-3.695172063,9.528615938,0.716488977,1.395694884,2.842502844,1.694295662,1.840714796,13.40822178,14.35979204,-1093.603445,-1093.296098,-1093.569243,8.363342156,-0.930684303,4.647013229,3.716328926,1.486019085,0.672938868
GUGFEV_spec_0_LB_E,O[C@@H]1C[C@@H]2CCN[C@@H]2c2c1oc(=O)c1cc3c(OCO3)cc21,8,0,-33.98126984,-13.6062479,-0.28781,0.00715,-7.831713034,0.19456151,-3.818575762,8.026274544,0.908361704,1.100883046,3.470269842,1.613519992,1.744035543,13.32744611,14.26311279,-1049.657433,-1049.373458,-1049.655742,7.727357315,-0.046014477,3.886685896,3.840671419,1.897600853,0.526981213
GUHLUQ_spec_0_LB_E,P(=O)(OCC)(OCC)[C@@]1(N[C@@H](CC1(C)C)C(C)C)C,8,0,29.53289032,14.03983879,-0.30367,0.09565,-8.263285838,2.60277041,-2.830257714,10.86605625,0.368595493,2.713001157,3.038697038,1.726043788,2.168423953,13.4399699,14.6875012,-1173.532423,-1173.236915,-1173.445377,8.041186391,-2.368643524,5.204914958,2.836271433,0.772773014,1.294041046
GUMCEY_spec_1_LB_E,O=C1Nc2c(ccc(c2)Br)[C@]21N[C@@H]([C@H]([C@@H]2C(=O)C)c1ccccc1)c1ccccc1,8,0,-33.24944687,56.96973038,-0.31279,0.01355,-8.511453806,0.36871447,-4.071369668,8.880168276,0.933318517,1.07144558,2.79052907,1.732199251,1.841759023,13.44612537,14.36083627,-3799.545343,-3799.239692,-3799.540612,8.317191621,-0.128737133,4.222964377,4.094227244,1.984707332,0.503852625
GUMCIC_spec_1_LB_E,c12c(cc(cc1)Br)NC(=O)[C@]12N[C@H]([C@H]([C@@H]1c1ccccc1)C(=O)C)c1ccccc1,8,0,-30.03107452,61.02603912,-0.30944,0.01695,-8.420295616,0.46123323,-3.979531193,8.881528846,0.891550812,1.121641062,2.88168726,1.731865778,1.832786963,13.44579189,14.35186421,-3799.544523,-3799.242928,-3799.536916,8.206822183,-0.20699712,4.206909651,3.999912531,1.901550257,0.525886705
GUMDAW_spec_0_BA_2H,O=C(N1[C@@H](CCc2c(cccc2)C1)C)CN1C(=O)O[C@]2(C1=O)c1c(cc(NC(=O)NC)cc1)CC2,2,0,-4.027601242,54.0407486,-0.2912,0.04523,-7.92395968,1.230771622,-3.346594029,9.154731302,0.611688712,1.634818463,3.378023196,1.81578055,1.969517594,13.52970667,14.48859484,-1602.949828,-1602.66613,-1602.912641,7.719819757,-1.011910332,4.365865045,3.353954713,1.288291335,0.77622194
GUMDIE_spec_1_BA_2H,O1[C@]2(C(=O)NC1=O)CCc1cc(NC(=O)NC)ccc21,2,0,-38.59362411,-87.67750549,-0.30229,0.03279,-8.225734106,0.892261806,-3.66673615,9.117995912,0.73727572,1.35634468,3.07624877,1.557174839,1.762185298,13.27110095,14.28126254,-968.497576,-968.20099,-968.47076,8.07052028,-0.729700902,4.400110591,3.670409689,1.530860078,0.653227564
GUNWUH_spec_0_BA_2H,S=C(Nc1nc(cc(c1)C)C)Nc1ccccc1C,2,0,-20.34166908,-50.76833725,-0.28198,0.01208,-7.673070572,0.328713712,-3.67217843,8.001784284,0.842617968,1.186777446,3.628912304,1.59749153,2.404481825,13.31141764,14.92355907,-1144.350531,-1144.072996,-1144.344892,7.552115899,-0.153445085,3.852780492,3.699335407,1.776000798,0.56306281
GUNXAO_spec_0_BA_2H,N(C(=S)Nc1cc(C)ccc1)c1nc(C)cc(c1)C,2,0,-20.58096123,-51.99872208,-0.28304,0.01048,-7.701914656,0.285175472,-3.708369592,7.987090128,0.860889561,1.161589181,3.60006822,1.598765808,2.074856713,13.31269192,14.59393396,-1144.349667,-1144.072168,-1144.345596,7.551136289,-0.110777609,3.830956949,3.72017934,1.806302512,0.553617123
GUNXES_spec_0_BA_2H,S=C(Nc1ccc(cc1)C)Nc1cc(C)cc(n1)C,2,0,-20.59703064,-52.05060959,-0.27974,0.01114,-7.612117036,0.303134996,-3.65449102,7.915252032,0.843643674,1.185334556,3.68986584,1.598077606,3.580252926,13.31200372,16.09933017,-1144.34909,-1144.063741,-1144.344403,7.764745779,-0.127539832,3.946142805,3.818602973,1.847592622,0.541244854
GUPGOP_spec_0_LB_E,O=S(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@]3(C(OC)=O)NC(CC3)=O)(c4ccc(C)cc4)=O,8,0,13.34542465,31.47531128,-0.33503,0.00822,-9.116635342,0.223677708,-4.446478817,9.34031305,1.058378545,0.944841526,2.185347534,1.782767144,1.866897659,13.49669326,14.38597491,-1907.28991,-1906.958705,-1907.270156,9.012551737,-0.537533996,4.775042866,4.237508871,1.880242956,0.531846162
GUQJOS_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@@H](C(=O)OC)N[C@H](C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(cc1)OC,8,0,31.22526741,110.6430054,-0.29049,0.03646,-7.904639586,0.992127644,-3.456255971,8.89676723,0.671350898,1.489534017,3.39734329,1.881619608,1.962899825,13.59554572,14.48197707,-4282.465552,-4282.183137,-4282.439406,7.684907531,-0.711469264,4.198188398,3.486719133,1.447911475,0.690649958
GUQJUY_spec_0_LB_E,C(C)(C)(C)OC(=O)C1([C@H](N[C@H]([C@@H]1c1ccccc1)C(=O)OC)c1cccc2ccccc12)C(=O)OC(C)(C)C,8,0,31.75689125,111.7407303,-0.29327,0.00876,-7.980287278,0.238371864,-3.870957707,8.218659142,0.911603299,1.096968387,3.321695598,1.899420283,1.994714238,13.6133464,14.51379148,-1747.951222,-1747.665489,-1747.950247,7.775194956,-0.026531115,3.900863036,3.874331921,1.923990626,0.519753052
GUQKAF_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@@](C)(C(=O)OC)N[C@H](C1(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1,8,0,31.46517563,111.0257339,-0.30465,0.03466,-8.28995301,0.943147124,-3.673402943,9.233100134,0.730734476,1.368486136,3.012029866,1.876036326,2.107223165,13.58996244,14.62630041,-4207.249397,-4206.955825,-4207.225589,7.988505121,-0.647849011,4.318177066,3.670328055,1.559837383,0.641092469
GURXOI_spec_0_BA_2H,O=C(NCC#C)NCC#C,2,0,44.82197571,-125.1411438,-0.34523,0.07937,-9.394191622,2.159768818,-3.617211402,11.55396044,0.566222223,1.76609105,1.907791254,1.360266268,1.500521307,13.07419238,14.01959855,-456.178817,-455.83108,-456.103605,9.462410602,-2.046623817,5.754517209,3.707893392,1.194580962,0.837113625
GUTBAZ_spec_1_BA_2H,O=C(Nc1ccccc1C#CC#Cc1c(NC(=O)Nc2ccc(C)cc2)cccc1)Nc1ccc(C)cc1,2,0,-51.89548874,41.27865219,-0.28383,-0.01831,-7.723411662,-0.498240734,-4.110826198,7.225170928,1.16944583,0.855105875,3.578571214,1.840362749,1.929779122,13.55428886,14.44885637,-1604.514637,-1604.235892,-1604.542003,7.585041693,0.744667172,3.42018726,4.164854433,2.535827884,0.394348531
GUWFIN_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Br)cc1)c1ccccc1,2,0,-44.62201691,-120.5337982,-0.29793,-0.02172,-8.107092402,-0.591031608,-4.349062005,7.516060794,1.258261531,0.794747336,3.194890474,1.548848206,3.092743702,13.26277432,15.61182095,-3697.306351,-3696.999224,-3697.333517,8.357355648,0.739224893,3.809065377,4.54829027,2.715488228,0.368257903
GUXTEA_spec_0_LB_E,N1[C@H](c2ccc(nc2)Br)CCC1,8,0,24.67996597,-99.90351105,-0.32341,0.02324,-8.800438874,0.632392936,-4.084022969,9.43283181,0.884105852,1.131086281,2.501544002,1.418814738,1.536404264,13.13274085,14.05548151,-3033.305645,-3032.98102,-3033.285104,8.833500725,-0.558949367,4.696225046,4.137275679,1.82242651,0.548718971
HABNIJ_spec_2_LB_C,N1([C]N(C(=C1C)C)CCCCCC)CCCCCC,7,0,51.98700714,39.79674911,-0.46149,-0.09136,-12.55778899,-2.486033504,-7.521911245,10.07175548,2.808802739,0.356023578,-1.25580611,2.116488045,1.692466957,13.83041416,14.2115442,-777.074658,-776.617495,-777.173543,12.44004526,2.690799289,4.874622985,7.565422274,5.870773428,0.170335308
HACFUM_spec_0_LB_E,N1[C@@H]([C@@H](O)CC1=O)CC(=O)OC,8,0,34.93952942,-109.0519257,-0.33271,0.06123,-9.053504894,1.666154022,-3.693675436,10.71965892,0.636365314,1.571424428,2.248477982,1.524717525,1.887334884,13.23864364,14.40641213,-629.096855,-628.755386,-629.014379,9.291849547,-2.244287426,5.768068487,3.52378106,1.076359702,0.92905745
HACGAT_spec_0_LB_E,N1C(=O)C[C@@H]2OC(=O)C[C@H]12,8,0,40.50987244,-119.4332047,-0.35055,0.06206,-9.53895627,1.688739484,-3.925108393,11.22769575,0.686092509,1.457529396,1.763026606,1.297903095,1.591974623,13.01182921,14.11105187,-513.348212,-512.987485,-513.280397,9.815886688,-1.845341091,5.830613889,3.985272798,1.361983453,0.734223311
HAHFAX_spec_0_LB_E,O=C(OCC)[C@]12[C@](NC(=O)C2=O)(C(=O)OCC)[C@H]2C=C[C@@H]1CC2,8,0,3.169883728,-5.221336365,-0.32799,-0.00395,-8.925067086,-0.10748503,-4.516276058,8.817582056,1.156595385,0.864606597,2.37691579,1.661807853,1.756058603,13.37573397,14.27513585,-1127.338153,-1127.010908,-1127.345897,8.904794593,0.210725082,4.347034756,4.557759837,2.389349971,0.418523871
HAHFED_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)Cl)Nc1n(nc(c1)C#N)c1c(cc(C(F)(F)F)cc1Cl)Cl,2,0,-69.29408264,-93.62846375,-0.32235,-0.04082,-8.77159479,-1.110769348,-4.941182069,7.660825442,1.593514982,0.627543519,2.530388086,1.683491159,1.810615667,13.39741727,14.32969291,-3156.863044,-3156.549993,-3156.911347,8.518555981,1.314392254,3.602081864,4.916474118,3.355242699,0.298041033
HAKWOF_spec_0_BA_1H,Oc1c2ccccc2c2ccccc2c1c1c2ccccc2c2ccccc2c1O,1,0,-71.21217346,33.10415649,-0.28134,0.00818,-7.655655276,0.222589252,-3.716533012,7.878244528,0.876630421,1.140731574,3.6463276,1.711654526,1.810756667,13.42558064,14.32983391,-1228.339219,-1228.067043,-1228.338249,7.406290006,-0.026395058,3.716342532,3.689947474,1.831869943,0.545890282
HAMDOR_spec_0_BA_2H,n1c2c(N[C@H](CCCNC(=O)N[C@H](C)c3ccccc3)C)cc(OC)c(c2c(cc1)C)Oc1ccc(Cl)c(Cl)c1,2,0,28.47472763,92.31682587,-0.26183,0.00506,-7.124760862,0.137689684,-3.493535589,7.262450546,0.840266714,1.190098314,4.177222014,1.885000233,2.094268916,13.59892635,14.61334616,-2566.992126,-2566.743778,-2566.997399,6.757896767,0.143485712,3.307205528,3.45069124,1.800201096,0.555493496
HAMFIL_spec_0_BA_2H,S=C(N[C@H](C)c1ccc(cc1)C)N[C@H](C)c1ccc(cc1)C,2,0,2.874862432,16.58172226,-0.27989,0.04636,-7.616198746,1.261520504,-3.177339121,8.87771925,0.568585444,1.758750615,3.68578413,1.67896828,3.348914735,13.39289439,15.86799198,-1246.23924,-1245.960558,-1246.193964,7.583327375,-1.232023346,4.407675361,3.175652014,1.144000509,0.874125485
HAMFOR_spec_0_BA_2H,N([C@H](C)c1cccc2c1cccc2)C(=S)N[C@H](C)c1c2c(ccc1)cccc2,2,0,-45.81755066,49.51791763,-0.28417,0.00905,-7.732663538,0.24626317,-3.743200184,7.978926708,0.878034611,1.138907268,3.569319338,1.740039572,2.929523684,13.45396569,15.44860093,-1474.880741,-1474.599361,-1474.872743,7.656743732,-0.217636777,3.937190255,3.719553477,1.756973524,0.56916054
HAMFUX_spec_0_BA_2H,S=C(N[C@H]1[C@@H]([C@H]2C[C@@H](C1)C2(C)C)C)N[C@H]1[C@H](C)[C@@H]2C([C@H](C1)C2)(C)C,2,0,58.08039474,88.40951538,-0.27996,0.0653,-7.618103544,1.77690442,-2.920599562,9.395007964,0.453959264,2.202840826,3.683879332,1.805350354,3.484629303,13.51927647,16.00370655,-1329.660719,-1329.382368,-1329.59644,7.574320401,-1.749121581,4.661720991,2.91259941,0.909882353,1.099043186
HAMQOC_spec_0_LB,[O-][n+]1ccccc1c1[n+]([O-])c(c2[n+]([O-])cccc2)ccc1,6,0,-35.94927979,-125.2591171,-0.29293,0.00632,-7.971035402,0.171976048,-3.899529677,8.14301145,0.933704428,1.071002739,3.330947474,1.552295086,2.378439719,13.2662212,14.89751696,-967.97466,-967.691993,-967.971165,7.691764804,-0.095103843,3.893434323,3.79833048,1.852774856,0.539730986
HAMROE_spec_0_BA_2H,c1ccccc1NC(=S)NCc1ccc2oc(=O)ccc2c1,2,0,-30.27986336,-44.64350891,-0.29595,-0.01983,-8.05321383,-0.539602062,-4.296407946,7.513611768,1.228378695,0.814081198,3.248769046,1.608259546,2.694280646,13.32218566,15.21335789,-1314.439509,-1314.145046,-1314.462173,8.012750478,0.61671917,3.698015654,4.314734824,2.517152216,0.397274346
HAMRUK_spec_0_BA_2H,C(=S)(Nc1ccc2c(c1)ccc(=O)o2)Nc1ccccc1,2,0,-63.07008743,-77.15138245,-0.29643,-0.01823,-8.066275302,-0.496063822,-4.281169562,7.57021148,1.210561479,0.826062961,3.235707574,1.575531436,1.845315008,13.28945755,14.36439225,-1275.118458,-1274.826351,-1275.14019,7.94864042,0.591358145,3.678641137,4.269999282,2.478210457,0.40351698
HAPBOS_spec_0_LB,Clc1c(c2[n+]([O-])c3ccccc3c(c2c2ccccc2)c2ccccc2)c(Cl)ccc1,6,0,-72.6101532,31.2206459,-0.27552,-0.0146,-7.497284928,-0.39728644,-3.947285684,7.099998488,1.097258281,0.911362454,3.804697948,1.716686389,2.308306481,13.4306125,14.82738373,-2089.47681,-2089.21571,-2089.50292,7.10489654,0.710489654,3.197203443,3.907693097,2.38803467,0.418754389
HAPSUP_spec_1_BA_2H,Clc1cc(NC(=O)Nc2ccc(Cl)cc2)c2O[C@](CC(c2c1)(C)C)(CO)CN1CCCC1,2,0,41.19187546,62.35429764,-0.2868,0.03143,-7.80422952,0.855254302,-3.474487609,8.659483822,0.697042941,1.434631844,3.497753356,1.803714887,1.932984535,13.517641,14.45206178,-2242.475182,-2242.196527,-2242.450138,7.582592667,-0.681482302,4.132037484,3.450555183,1.440733671,0.694090809
HARMIZ_spec_0_BA_2H,O=C(Nc1ccncc1)Nc1ccc(NC(=O)Nc2ccncc2)cc1,2,0,-59.74159622,-37.66303253,-0.28853,0.01992,-7.851305242,0.542051088,-3.654627077,8.39335633,0.79564709,1.256838632,3.450677634,1.656171484,1.774888758,13.3700976,14.293966,-1174.59499,-1174.312351,-1174.562281,7.691002885,-0.890057683,4.290530284,3.400472601,1.347527362,0.742099959
HASCIN_spec_0_BA_2H,N(/N=C(\N(C)c1ccccc1)/C(NC(=O)Nc1ccccc1)(C)C)C(=O)c1c(cccc1)O,2,0,-0.169730633,56.45547485,-0.28547,0.01073,-7.768038358,0.291978322,-3.738030018,8.06001668,0.866801458,1.153666726,3.533944518,1.802308939,2.056853407,13.51623505,14.57593065,-1468.422202,-1468.147774,-1468.417773,7.467570079,-0.120519291,3.794044685,3.673525394,1.778417223,0.562297748
HASWEG_spec_0_LB,N1(C(=O)c2c3c(C1=O)cccc3ccc2)c1cc[n+]([O-])cc1,6,0,-67.89840698,-74.23509979,-0.29048,-0.04854,-7.904367472,-1.320841356,-4.612604414,6.583526116,1.615860491,0.618865308,3.397615404,1.607518101,1.776900301,13.32144422,14.29597755,-989.010415,-988.689157,-989.063096,8.741879941,1.433523763,3.654178089,5.087701852,3.541796474,0.282342593
HASWIK_spec_0_LB,N1(C(=O)c2c3c(C1=O)cccc3ccc2)c1c[n+](ccc1)[O-],6,0,-67.90091705,-74.24022675,-0.29393,-0.04717,-7.998246802,-1.283561738,-4.64090427,6.714685064,1.603797664,0.62352005,3.303736074,1.605741944,2.41266817,13.31966806,14.93174542,-989.009343,-988.718289,-989.060245,7.919986816,1.385114683,3.267436066,4.652550749,3.31241806,0.30189426
HATXOP_spec_0_BB,CN(C)c1ccccc1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-62.21112061,45.59054565,-0.23916,0.01407,-6.507878424,0.382864398,-3.062507013,6.890742822,0.680547036,1.46940615,4.794104452,1.751123245,1.981710897,13.46504936,14.50078814,-1456.690633,-1456.464043,-1456.685061,6.165831126,-0.151621921,3.158726523,3.007104603,1.43138034,0.698626334
HAVRON_spec_0_LB,CC1CCC2=C(C=CC=C2)N1P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=C6C=CC=C7,6,0,-45.72434235,61.02925491,-0.28068,0.0011,-7.637695752,0.02993254,-3.803881606,7.667628292,0.943545691,1.059832088,3.664287124,1.789282845,1.889650821,13.50320896,14.40872807,-1704.319791,-1704.047306,-1704.327164,7.414698329,0.200629652,3.607034338,3.807663991,2.00972651,0.497580141
HAVSAA_spec_0_LB,CC1CCCCN1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,6,0,-24.34554863,49.94467545,-0.27762,0.0055,-7.554428868,0.1496627,-3.702383084,7.704091568,0.889633799,1.124058012,3.747554008,1.758102677,1.874373459,13.47202879,14.3934507,-1551.898384,-1551.629414,-1551.900419,7.319050258,0.055375199,3.63183753,3.687212729,1.871716121,0.534269053
HAVSEE_spec_0_LB,C12=CC=C(OP(N3C(CCCC4)C4CCC3)O5)C(C6=C5C=CC7=C6C=CC=C7)=C1C=CC=C2,6,0,10.98386383,78.26344299,-0.27659,0.00625,-7.526401126,0.17007125,-3.678164938,7.696472376,0.87890248,1.137782659,3.77558175,1.808003345,1.914571367,13.52192946,14.43364861,-1668.643719,-1668.376282,-1668.645469,7.277335182,0.04761995,3.614857616,3.662477566,1.855362416,0.538978256
HAWLIB_spec_0_BA_2H,N(C(=O)N[C@H]1[C@@H](C(=O)OC(C)(C)C)CC1)[C@@H]1CC[C@@H]1C(=O)OC(C)(C)C,2,0,26.00175095,17.2762146,-0.32719,0.06896,-8.903297966,1.876498144,-3.513399911,10.77979611,0.572551596,1.746567483,2.39868491,1.776559782,1.885752249,13.4904859,14.40482949,-1229.05645,-1228.736637,-1228.992102,8.702559468,-1.750999167,5.226779318,3.47578015,1.155687558,0.865285771
HAWTEF_spec_0_LB_E,O=C1N(C)C(=O)[C@H]2[C@@H]1[C@H](CC(=O)N)N[C@H]2c1cnccc1,8,0,-14.79036999,-40.65631104,-0.3258,0.03287,-8.86547412,0.894438718,-3.985517701,9.759912838,0.813754775,1.228871438,2.436508756,1.598201962,1.714499549,13.31212808,14.2335768,-987.916752,-987.59437,-987.886329,8.772465555,-0.827852422,4.800158989,3.972306566,1.643614253,0.608415264
HAYSEG_spec_0_BA_2H,S=C(Nc1nc(C)cc(n1)C)NC(=O)OC,2,0,18.87415886,-114.8816757,-0.29084,0.00278,-7.914163576,0.075647692,-3.919257942,7.989811268,0.961260679,1.040300536,3.3878193,1.508855287,3.239387792,13.2227814,15.75846504,-1117.927556,-1117.636052,-1117.929422,7.932231946,0.050776472,3.940727737,3.991504209,2.021467469,0.494690127
HCYIPP01_spec_0_BB,N#CC1(C#N)C(C#N)(C#N)C(C#N)(C#N)C(C#N)=C1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-74.06750488,31.32463646,-0.33321,-0.02813,-9.067110594,-0.765456682,-4.916283638,8.301653912,1.45572467,0.686943088,2.234872282,1.772720843,1.888158991,13.48664696,14.40723624,-1931.417279,-1931.101945,-1931.457602,8.580679608,1.097245282,3.741717163,4.838962445,3.128985507,0.319592404
HEBZUL_spec_0_LB,[C@H]1([C@@H]2[C@@](c3ccccc3CC2)(OC(=C1)c1cccc[n+]1[O-])O[Si](C)(C)C)c1ccccc1,6,0,1.501201272,77.97583008,-0.2859,0.00599,-7.77973926,0.162996286,-3.808371487,7.942735546,0.913016259,1.095270747,3.522243616,1.810379223,2.043457409,13.52430534,14.56253466,-1616.337155,-1616.063116,-1616.339234,7.456984845,0.056572501,3.700206172,3.756778673,1.907108055,0.524354138
HEGRES_spec_0_LB,[O-][n+]1c(c2cccc(c3[n+]([O-])cc(C)c([N+]([O-])=O)c3)n2)cc([N+]([O-])=O)c(C)c1,6,0,-45.92861557,-52.1696167,-0.31654,-0.04995,-8.613496556,-1.35920943,-4.986352993,7.254287126,1.713725673,0.583523965,2.68848632,1.682059117,1.820509361,13.39598523,14.33958661,-1380.488402,-1380.167714,-1380.538174,8.726369443,1.354365801,3.686001821,5.040367622,3.446187359,0.29017575
HEHVEY_spec_1_BA_2H,C(=O)(NCCN1C(=O)c2c3c(ccc2)cccc3C1=O)c1ccccc1NC(=O)Nc1ccccc1,2,0,-31.45641518,64.03797913,-0.28835,-0.03889,-7.84640719,-1.058251346,-4.452329268,6.788155844,1.460134119,0.684868593,3.455575686,1.813572947,1.941876479,13.52749906,14.46095372,-1600.320343,-1600.038676,-1600.365883,7.664553404,1.239207156,3.212673124,4.45188028,3.08454008,0.324197441
HEJCUX_spec_0_BA_2H,n1(nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1)c1ncccc1,2,0,-9.577632904,-10.2558918,-0.2877,0.00899,-7.82871978,0.244630486,-3.792044647,8.073350266,0.890559813,1.122889205,3.473263096,1.697578331,1.887280195,13.41150445,14.40635744,-1545.328423,-1545.046984,-1545.325081,7.658349205,-0.090940499,3.874644852,3.783704353,1.847449144,0.541286889
HEJDIM_spec_0_BA_2H,O=C(Nc1nn(c(c1)C(C)(C)C)C)Nc1ccc(cc1)Cl,2,0,24.52885246,-32.27325821,-0.28482,0.04572,-7.750350948,1.244105208,-3.25312287,8.994456156,0.588296181,1.699824056,3.551631928,1.624788572,1.816796852,13.33871469,14.3358741,-1337.549973,-1337.268604,-1337.507941,7.656444407,-1.143749565,4.400096986,3.256347421,1.204950545,0.829909579
HEPYEJ_spec_1_LB_E,S1[C@@]2([C@@H]([C@]3(c4c(N(Cc5ccccc5)C3=O)cccc4)NC2=S)c2ccccc2Br)C(=O)N(C1=O)Cc1ccccc1,8,0,-27.55942345,94.10248566,-0.3046,0.00455,-8.28859244,0.12381187,-4.082390285,8.41240431,0.990555721,1.009534323,3.013390436,1.841323101,2.916122434,13.55524922,15.43519968,-5032.636493,-5032.33718,-5032.642779,8.144725768,0.17105086,3.986837454,4.157888314,2.168138962,0.46122505
HEQRIG_spec_0_LB_E,N1[C@H](C(=O)OCC)C[C@H]2[C@@H](O)CCC[C@@H]12,8,0,46.42218018,-24.97931862,-0.31273,0.07245,-8.509821122,1.97146593,-3.269177596,10.48128705,0.509838253,1.961406377,2.792161754,1.554417429,2.210467557,13.26834354,14.7295448,-711.111003,-710.797111,-711.038425,8.541440769,-1.974948989,5.258194879,3.28324589,1.025038423,0.975573186
HESLID_spec_0_BA_2H,O=C1C(=O)C2=C1NCc1cccc(c1)CNC1=C(NCc3cc(ccc3)CN2)C(=O)C1=O,2,0,-44.79336548,29.84530258,-0.28208,0.02474,-7.675791712,0.673210036,-3.501290838,8.349001748,0.734161874,1.362097428,3.626191164,1.731860396,1.834743726,13.44578651,14.35382097,-1446.500864,-1446.222487,-1446.479096,7.575027898,-0.592337755,4.083682827,3.491345071,1.492462922,0.670033396
HETDIU01_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)c1ccc(cc1)C,2,0,-50.00608444,-83.78120422,-0.28934,-0.01481,-7.873346476,-0.403000834,-4.138173655,7.470345642,1.146163914,0.872475558,3.4286364,1.577355691,3.313062607,13.29128181,15.83213985,-1163.011406,-1162.711776,-1163.031291,8.153351782,0.541098689,3.806126547,4.347225236,2.48262466,0.402799511
HEVSIN_spec_0_LB_E,FC(F)(F)[C@@H]1N[C@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)[C@]2(C(=O)Nc3c2cccc3)[C@H]1C(=O)OCC,8,0,-28.57382393,90.11585236,-0.29765,0.01617,-8.09947321,0.440008338,-3.829732436,8.539481548,0.858767037,1.164460159,3.202509666,1.818437922,1.955493611,13.53236404,14.47457086,-1884.419737,-1884.132689,-1884.411556,7.810977947,-0.222616464,4.016797205,3.794180742,1.791950995,0.558050975
HEZTEL_spec_1_BA_2H,c1(ccc(cc1)C#N)NC(=O)Nc1ccc(cc1)C#N,2,0,-40.82662582,-125.1201248,-0.31755,-0.01232,-8.64098007,-0.335244448,-4.488112259,8.305735622,1.212604913,0.824670912,2.661002806,1.537204601,1.682469559,13.25113072,14.2015468,-871.863538,-871.548507,-871.877086,8.572434553,0.368660047,4.101887253,4.4705473,2.436170466,0.410480307
HIBPDC_spec_0_LB_E,C(=O)([C@@H]1C[C@](C(=O)N1)(CC(C)C)O)O,8,0,47.45038223,-35.60803986,-0.33805,0.05674,-9.19881377,1.543974836,-3.827419467,10.74278861,0.681812717,1.466678422,2.103169106,1.499350745,1.675778232,13.21327686,14.19485548,-707.746078,-707.40506,-707.686798,9.279577205,-1.613091792,5.446334499,3.833242707,1.348957694,0.741313093
HIBYOI_spec_0_LB,P(=O)([C@H](C(=O)N(CC)CC)c1cccc([n+]1[O-])[C@H](P(=O)(c1ccccc1)c1ccccc1)C(=O)N(CC)CC)(c1ccccc1)c1ccccc1,6,0,35.86858749,120.6359329,-0.29964,0.0118,-8.153623896,0.32109452,-3.916264688,8.474718416,0.90487544,1.10512448,3.14835898,,,,,-2812.745174,,,,,,,,
HIDJUA_spec_0_BA_2H,c1(cc(NC(=S)NC(=O)OCC)ccc1)C,2,0,7.101010799,-94.31048584,-0.29329,0.0114,-7.980831506,0.31020996,-3.835310773,8.291041466,0.887078468,1.12729599,3.32115137,1.527402811,3.22276941,13.24132893,15.74184666,-1085.834528,-1085.533007,-1085.828107,8.204808539,-0.174724399,4.189766469,4.01504207,1.923802071,0.519803994
HIDKAH_spec_0_BA_2H,S=C(Nc1ccc(F)cc1)NC(=O)OCC,2,0,15.38329029,-116.2377319,-0.29744,0.00849,-8.093758816,0.231024786,-3.931367015,8.324783602,0.928291193,1.077248182,3.20822406,1.490989528,1.839105176,13.20491564,14.35818242,-1145.769509,-1145.473625,-1145.765402,8.051417878,-0.11175722,4.081587549,3.969830329,1.930566557,0.51798266
HIDSOF_spec_0_BA_2H,[C@@H]1([C@@H](C(=C(N)S1)C#N)c1sccc1)C(=O)NC(=O)NCC(=O)OCC,2,0,-10.2619276,-60.22271347,-0.30469,0.00521,-8.291041466,0.141771394,-4.074635036,8.43281286,0.984407632,1.015839341,3.01094141,1.643711111,1.881669727,13.35763723,14.40074697,-1897.630881,-1897.332431,-1897.632773,8.12124233,0.051483969,4.03487918,4.08636315,2.06925202,0.483266412
HIDWID_spec_0_BA_2H,c1cc(ccc1[C@@H]1C(=C(S[C@H]1C(=O)NC(=O)NCC(=O)OCC)N)C#N)OC,2,0,-21.8004837,-13.40861511,-0.30139,0.00724,-8.201243846,0.197010536,-4.002116655,8.398254382,0.953587317,1.048671666,3.10073903,1.706687344,1.903712079,13.42061346,14.42278932,-1691.393897,-1691.098472,-1691.394118,8.038927845,0.006013719,4.016457063,4.022470782,2.014246753,0.496463504
HIDWUP_spec_0_BA_2H,c1cc(ccc1[C@@H]1[C@@H](C(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)SC(=C1C#N)N)OC,2,0,-15.71238708,48.19765854,-0.29893,0.00905,-8.134303802,0.24626317,-3.944020316,8.380566972,0.928057511,1.077519429,3.167679074,1.804902747,1.986581891,13.51882886,14.50565914,-1961.761576,-1961.468759,-1961.760456,7.967960514,-0.030476768,3.999218641,3.968741873,1.969248679,0.507807882
HIDXAW_spec_0_BA_2H,c1c(cccc1[C@H]1[C@H](C(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)SC(=C1C#N)N)OC,2,0,-22.47797775,62.6034584,-0.30337,0.01354,-8.255122418,0.368442356,-3.943340031,8.623564774,0.90159528,1.109145114,3.046860458,1.805247517,1.982839086,13.51917363,14.50191633,-1961.771536,-1961.473476,-1961.765503,8.110629884,-0.164166376,4.13739813,3.973231754,1.907789639,0.524166805
HIDXEA_spec_0_BA_2H,c1cc(ccc1[C@@H]1[C@@H](C(=O)NC(=O)N[C@@H](C)C(=O)OCC)SC(=C1C#N)N)OC,2,0,-21.43612671,-12.67735958,-0.29527,0.01391,-8.034710078,0.378510574,-3.828099752,8.413220652,0.870911885,1.148221786,3.267272798,1.729035268,1.95792632,13.44296138,14.47700357,-1730.713284,-1730.423882,-1730.706341,7.875033583,-0.18892875,4.031981166,3.843052416,1.831488202,0.546004063
HIDXIE_spec_0_BA_2H,c1cc(ccc1[C@@H]1C(=C(N)S[C@H]1C(=O)NC(=O)N[C@@H](CCc1ccccc1)C(=O)OCC)C#N)OC,2,0,-14.58400822,48.78654861,-0.29631,0.01176,-8.063009934,0.320006064,-3.871501935,8.383015998,0.893981786,1.118591022,3.238972942,1.824153075,2.012388963,13.53807919,14.53146621,-2001.081665,-2000.791788,-2001.078131,7.887958998,-0.096165088,3.992062043,3.895896955,1.901024198,0.526032231
HIFZUR_spec_1_BA_2H,N(C(=O)NC(=O)Nc1ccccc1)c1ccccc1,2,0,-36.23452759,-93.0149231,-0.30268,0.03465,-8.236346552,0.94287501,-3.646735771,9.179221562,0.724390499,1.380470893,3.065636324,1.540851012,1.6848292,13.25477713,14.20390645,-856.094657,-855.791412,-856.061491,8.251720993,-0.902493292,4.577107143,3.67461385,1.475035052,0.677949991
HIGHEK_spec_0_BA_1H,Oc1c(c2ccccc2cc1)c1c(O)c(c(c2ccccc12)c1c(O)ccc2ccccc12)O,1,0,-57.21969604,82.71809387,-0.27192,-0.00003,-7.399323888,-0.000816342,-3.700070115,7.398507546,0.925221659,1.080822082,3.902658988,1.760018055,1.92315846,13.47394417,14.44223571,-1456.21111,-1455.947594,-1456.218491,7.170639282,0.200847343,3.484895969,3.685743313,1.949083113,0.513061754
HIJGOZ_spec_0_LB_E,O=C(OC)[C@@H]([C@@H]1c2ccc([N+]([O-])=O)cn2)[C@@H](C(F)(F)F)N[C@]31c4ccccc4N(C)C3=O,8,0,-38.29777527,10.5929594,-0.31005,-0.04486,-8.43689457,-1.220703404,-4.828798987,7.216191166,1.615623749,0.618955992,2.865088306,1.744808453,1.834077735,13.45873457,14.35315498,-1667.100067,-1666.797001,-1667.144321,8.246850152,1.204213296,3.521318428,4.725531724,3.170779713,0.31537984
HIMPEZ_spec_0_BA_2H,O=C=N[C@@]1(CC[C@H](CNC(=O)Nc2[nH]c(cc(=O)n2)C)CC1)C,2,0,46.77349472,-2.442938328,-0.31225,0.04266,-8.49675965,1.160838324,-3.667960663,9.657597974,0.69654667,1.435653981,2.805223226,1.667622134,1.923295365,13.38154825,14.44237261,-1083.824469,-1083.512846,-1083.786113,8.479698102,-1.043720458,4.76170928,3.717988822,1.451520879,0.688932563
HIMSEE_spec_0_LB,c1[n+](c2c(cccc2CC(=O)c2ccccc2)cc1)[O-],6,0,-65.23643494,-68.68278503,-0.27991,-0.01254,-7.616742974,-0.341230956,-3.978986965,7.275512018,1.088056568,0.919069863,3.685239902,1.568237672,2.220694617,13.28216379,14.73977186,-860.797796,-860.523172,-860.813751,7.472903514,0.434157887,3.519372813,3.9535307,2.220623649,0.450323944
HINWAE_spec_0_BA_2H,O=C/C(c1ccccc1)=C/NC(N[C@@H](C(C)C)C(O)=O)=O,2,0,22.67299652,-40.4255867,-0.30526,0.00745,-8.306551964,0.20272493,-4.051913517,8.509276894,0.964712005,1.036578787,2.995430912,1.634548544,1.760052075,13.34847466,14.27912932,-992.935735,-992.635268,-992.933421,8.176127724,-0.06296718,4.119547452,4.056580272,1.997287772,0.500678978
HIRDOC_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)C(C)(C)C)ccc(Cl)c1,2,0,32.63154602,-65.63466644,-0.30321,-0.00275,-8.250768594,-0.07483135,-4.162799972,8.175937244,1.059750282,0.943618527,3.051214282,1.56265454,1.904789493,13.27658065,14.42386674,-1969.129415,-1968.829612,-1969.138819,8.158059354,0.255896006,3.951081674,4.20697768,2.239723531,0.446483678
HIRGAR_spec_0_BA_2H,c1(ccccc1)NC(=S)NC(=O)C1CCCCC1,2,0,35.28017807,-29.90096092,-0.2955,0.00288,-8.0409687,0.078368832,-3.981299934,8.119337532,0.976110988,1.024473663,3.261014176,1.603204809,3.149914523,13.31713092,15.66899177,-1127.339781,-1127.037306,-1127.342849,8.230768215,0.083484575,4.07364182,4.157126395,2.121160945,0.471439945
HIRSAD_spec_0_BA_2H,Ic1cc(NC(=S)NC(=O)c2c(cccc2)C)ccc1,2,0,-51.50259399,-84.19091797,-0.30084,-0.01656,-8.186277576,-0.450620784,-4.31844918,7.735656792,1.205392368,0.829605385,3.1157053,1.581111249,2.989402309,13.29503736,15.50847955,-1460.191717,-1459.886307,-1460.21483,8.310633674,0.628937088,3.840848293,4.469785381,2.60085531,0.384488901
HIRWIP_spec_0_BA_2H,S=C(NC(=O)C(C)(C)C)NCCCNC(=O)C(C)(C)C,2,0,52.38328171,1.702584267,-0.28982,0.03365,-7.886407948,0.91566361,-3.485372169,8.802071558,0.690054556,1.449160783,3.415574928,1.695971954,3.253530548,13.40989807,15.77260779,-1262.799961,-1262.507733,-1262.772219,7.951932999,-0.754898659,4.353415829,3.59851717,1.487260387,0.672377217
HISFIZ_spec_0_LB_E,O(C(=O)[C@H]1N[C@H]([C@H]([C@@H]1c1ccccc1)C(=O)/C=C/c1ccccc1)c1cc(OC)c(OC)c(c1)OC)CC,8,0,12.61453342,105.4721146,-0.29096,-0.01975,-7.917428944,-0.53742515,-4.227427047,7.380003794,1.210781182,0.825913067,3.384553932,1.878145139,2.008702896,13.59207125,14.52778014,-1707.307025,-1707.027379,-1707.336286,7.609559165,0.796232775,3.406663195,4.20289597,2.592615343,0.385710901
HITFOG_spec_1_BA_2H,S(=O)(=O)(Nc1ccccc1NC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1,2,0,-42.6479187,31.51932526,-0.30259,-0.00028,-8.233897526,-0.007619192,-4.120758359,8.226278334,1.032097916,0.968900319,3.06808535,1.791714995,1.90353093,13.50564111,14.42260818,-2357.521749,-2357.226995,-2357.527902,8.020668996,0.167431744,3.926618626,4.09405037,2.134310717,0.468535341
HITGAT_spec_2_BA_2H,S(=O)(=O)(Nc1c(NC(=O)Nc2ccccc2)cccc1)c1ccccc1,2,0,-50.03709412,-13.01080894,-0.29746,-0.00571,-8.094303044,-0.155377094,-4.124840069,7.93892595,1.071574776,0.93320599,3.207679832,1.671389069,1.814719939,13.38531518,14.33379718,-1522.449447,-1522.156385,-1522.461537,7.974627307,0.328985826,3.82282074,4.151806566,2.254552193,0.443547061
HIVXIV_spec_0_BA_2H,O=C(OCC)c1c(/N=N/c2c(NC(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=S)cccc2)cccc1,2,0,-62.65364838,-5.770141602,-0.29822,-0.0538,-8.114983708,-1.46397332,-4.789478514,6.651010388,1.72448268,0.57988405,3.186999168,1.809422564,2.907438238,13.52334868,15.42651548,-2292.269641,-2291.979491,-2292.335403,7.89538771,1.789476087,3.052955812,4.842431898,3.840400605,0.260389502
HIVXOB_spec_1_BA_2H,O=C(N1CCCC1)c1cc(/N=N/c2cccc(NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c2)cc(c1)C(=O)N1CCCC1,2,0,-7.321982384,54.03330231,-0.30778,-0.04515,-8.375124692,-1.22859471,-4.801859701,7.146529982,1.613220447,0.619878084,2.926858184,1.914180679,1.983049999,13.62810679,14.50212724,-2674.565296,-2674.263718,-2674.622983,8.206359589,1.569744032,3.318307779,4.88805181,3.600186012,0.277763426
HIWXES_spec_0_LB_E,O=C1N(C)c2c([C@@]13[C@@H]4c5ccccc5OC[C@]4([N+]([O-])=O)C(N3)=S)cccc2,8,0,-35.56623077,10.2315712,-0.31295,-0.00909,-8.51580763,-0.247351626,-4.381579628,8.268456004,1.160932587,0.861376458,2.786175246,1.659950421,2.710281084,13.37387654,15.22935833,-1596.387109,-1596.07518,-1596.400635,8.488024791,0.368061396,4.059981697,4.428043093,2.414735718,0.414123994
HIWYAP_spec_0_LB_E,O=C1N(C)c2ccccc2[C@]13NC([C@@]([C@H]3c4ccccc4)([N+]([O-])=O)C)=S,8,0,-33.38256836,9.696370125,-0.30704,-0.00362,-8.354988256,-0.098505268,-4.226746762,8.256482988,1.081900624,0.92429931,2.94699462,1.6657423,2.849095737,13.37966842,15.36817298,-1522.370592,-1522.064421,-1522.377822,8.331341549,0.196738422,4.067301564,4.264039986,2.235147396,0.447397788
HIXGIH_spec_0_BA_2H,N(c1c(C)cccc1C)C(=O)Nc1c(C)cccc1C,2,0,-12.33380413,-16.82819939,-0.2991,0.054,-8.13892974,1.4694156,-3.33475707,9.60834534,0.578695099,1.728025694,3.163053136,1.62499981,1.756179185,13.33892593,14.27525643,-844.659017,-844.363499,-844.608842,8.041458505,-1.365331995,4.70339525,3.338063255,1.184534331,0.844213607
HIXHAA_spec_0_BA_2H,s1c(CNC(=O)NCc2sccc2)ccc1,2,0,9.259609222,-123.3440018,-0.30884,0.04508,-8.403968776,1.226689912,-3.588639432,9.630658688,0.668611223,1.495637472,2.8980141,1.475502279,1.622552842,13.18942839,14.14163009,-1407.556155,-1407.245583,-1407.509254,8.451098921,-1.276241872,4.863670396,3.587428525,1.323038197,0.755836077
HIXNUX_spec_0_BA_2H,S(=O)(=O)(NCC(C)C)NCC(C)C,2,0,51.62049103,-19.80486107,-0.34634,0.07635,-9.424396276,2.07759039,-3.673402943,11.50198667,0.586589499,1.704769694,1.8775866,1.588616521,1.673656333,13.30254264,14.19273358,-975.105309,-974.758706,-975.036048,9.431552874,-1.884688775,5.658120825,3.773432049,1.258261344,0.794747454
HIXPAF_spec_0_BA_2H,c1(ccccc1)CNS(=O)(=O)NCc1ccccc1,2,0,-39.44568634,-74.4564209,-0.33555,0.03471,-9.13078527,0.944507694,-4.093138788,10.07529296,0.83142918,1.20274826,2.171197606,1.584829885,1.647959648,13.298756,14.16703689,-1201.300132,-1200.960942,-1201.266501,9.229834766,-0.915146593,5.07249068,4.157344086,1.703651218,0.586974604
HIXPEJ_spec_0_BA_2H,C(CNS(=O)(=O)NCCC(=O)N)C(=O)N,2,0,37.77153397,-103.2553864,-0.33918,0.07811,-9.229562652,2.125482454,-3.552040099,11.35504511,0.555567536,1.799961184,2.072420224,1.498910785,1.601358867,13.2128369,14.12043611,-1155.279103,-1154.937391,-1155.20085,9.298461917,-2.129373684,5.7139178,3.584544116,1.124356087,0.889397951
HIXPIN_spec_0_BA_2H,N(Cc1ccc(cc1)OC)S(=O)(=O)NCc1ccc(OC)cc1,2,0,-21.52652931,-17.98601532,-0.30857,0.03987,-8.396621698,1.084918518,-3.65585159,9.481540216,0.704803784,1.418834607,2.905361178,1.657995058,1.786946909,13.37192117,14.30602416,-1430.368121,-1430.061044,-1430.328833,8.355995078,-1.069081483,4.71253828,3.643456797,1.408453008,0.709998839
HIXPOT_spec_0_BA_2H,c1(ccccc1)[C@H](C)NS(=O)(=O)N[C@@H](C)c1ccccc1,2,0,-11.94882584,-21.13368988,-0.3257,0.04443,-8.86275298,1.209002502,-3.826875239,10.07175548,0.727031853,1.375455554,2.439229896,1.641357728,1.73435336,13.35528384,14.25343061,-1279.937548,-1279.613731,-1279.895219,8.811513914,-1.151831351,4.981672632,3.829841282,1.472164605,0.679271867
HIXQOW_spec_0_BA_2H,N(c1ccccc1)C(=S)NC,2,0,26.87927818,-125.1403122,-0.28756,0.02667,-7.824910184,0.725728038,-3.549591073,8.550638222,0.736763529,1.357287597,3.477072692,1.374580366,2.591478189,13.08850648,15.11055543,-818.598478,-818.308182,-818.573692,7.899360574,-0.67446176,4.286911167,3.612449407,1.522050517,0.657008416
HIXQUA_spec_0_LB_E,C1(=CCC[C@H]2NC(=O)[C@H]([C@@H]12)C)O[Si](C(C)C)(C(C)C)C(C)C,8,0,47.84535217,57.91848755,-0.30326,0.07972,-8.252129164,2.169292808,-3.041418178,10.42142197,0.443808175,2.253225732,3.049853712,1.753086954,1.958368479,13.46701307,14.47744572,-1200.657588,-1200.362195,-1200.586506,8.03805708,-1.934240735,4.986148908,3.051908173,0.934001738,1.070661819
HIXSUE_spec_2_LB_C,C(C)(C)(C)c1c(c(ccc1)CN1[C@H]([C@H](c2ccccc2)N([C]1)Cc1c(c(ccc1)C(C)(C)C)O)c1ccccc1)O,7,0,43.11824799,114.010582,-0.39896,-0.074,-10.85626014,-2.0136436,-6.434951872,8.842616544,2.341422665,0.427090766,0.445722732,2.097671178,1.931338535,13.81159729,14.45041578,-1695.691673,-1695.300847,-1695.779712,10.63492262,2.395664445,4.119629086,6.515293531,5.152047539,0.194097588
HIYKOP_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1ncccc1,2,0,-0.742322803,-134.3805084,-0.28799,0.00478,-7.836611086,0.130070492,-3.853270297,7.966681578,0.931861769,1.073120535,3.46537179,1.491727329,2.090439223,13.20565344,14.60951647,-1026.38373,-1026.099786,-1026.382758,7.726513762,-0.026449481,3.876481621,3.85003214,1.911881563,0.523044952
HIYREP_spec_0_LB_E,c1(ccccc1NC(=O)[C@@]1(C[C@@H](C(=O)N1)c1ccccc1)C)CC(OC)OC,8,0,11.51099968,36.72485352,-0.30327,0.03939,-8.252401278,1.071857046,-3.590272116,9.324258324,0.69121068,1.446736906,3.049581598,1.75249654,1.875339124,13.46642265,14.39441637,-1264.504707,-1264.208516,-1264.471268,8.059771777,-0.909922005,4.484846891,3.574924886,1.424807608,0.701849144
HIYZAS_spec_0_LB,P(=O)(Cc1[n+]([O-])c(ccc1)C/N=C/c1ccccc1)(c1ccccc1)c1ccccc1,6,0,-61.10861206,33.60847855,-0.29581,0.0025,-8.049404234,0.0680285,-3.990687867,8.117432734,0.9809499,1.019420054,3.252578642,1.761700091,2.359217214,13.47562621,14.87829446,-1605.941977,-1605.658292,-1605.944316,7.719466009,0.063647465,3.827909272,3.891556737,1.978131241,0.505527631
HIYZEW_spec_0_LB,P(=O)(Cc1[n+](c(ccc1)CNC=O)[O-])(c1ccccc1)c1ccccc1,6,0,-40.715168,-3.817603827,-0.30163,0.01134,-8.207774582,0.308577276,-3.949598653,8.516351858,0.915845762,1.091886911,3.094208294,1.684653493,2.261800612,13.39857961,14.78087786,-1450.154554,-1449.862831,-1450.149873,7.938191242,-0.127376563,4.032783903,3.905407339,1.891026999,0.528813179
HMPPYD10_spec_0_LB_E,C1(=O)[C@@H](c2ccccc2)[C@@]([C@](N1)(C)c1ccccc1)(C)O,8,0,-16.64814568,9.272850037,-0.32359,0.04019,-8.805336926,1.093626166,-3.85585538,9.898963092,0.75096859,1.331613616,2.49664595,1.630615947,1.708685969,13.34454206,14.22776321,-902.624513,-902.304061,-902.587712,8.719947553,-1.001406731,4.860677142,3.859270411,1.53208778,0.652704116
HMPYRO10_spec_0_LB,c1(CO)[n+](cccc1)[O-],6,0,45.92982483,-129.0660553,-0.29818,0.01342,-8.113895252,0.365176988,-3.874359132,8.47907224,0.885159264,1.129740196,3.188087624,1.278534592,2.308159347,12.99246071,14.82723659,-438.001306,-437.701529,-437.98425,8.157351858,-0.464117638,4.310734748,3.84661711,1.716234477,0.582670966
HMSPYR_spec_0_LB_E,CC(C)C[C@@H]1[C@]2(C(=O)Nc3c2ccc(c3)O)CCN1,8,0,34.74974442,-3.356111765,-0.28817,0.04475,-7.841509138,1.21771015,-3.311899494,9.059219288,0.605387612,1.651834264,3.460473738,1.618567146,1.816308686,13.33249326,14.33538593,-843.674123,-843.388795,-843.633074,7.764174339,-1.117000759,4.440587549,3.32358679,1.243780134,0.804000621
HOBXOM_spec_0_BA_2H,Clc1ncc(cc1)C(=O)NC(=O)NC(C)(C)C,2,0,32.85247421,-70.14138031,-0.34739,-0.01632,-9.452968246,-0.444090048,-4.948529147,9.008878198,1.359100444,0.735780791,1.84901463,1.563439915,1.702665138,13.27736603,14.22174238,-1202.61252,-1202.267851,-1202.631633,9.378926027,0.520091488,4.429417269,4.949508757,2.765334067,0.361619962
HOBYAZ_spec_0_BA_2H,c1(cccc(c1C(=O)NC(=O)Nc1nnc(c2ccncc2)s1)F)F,2,0,-56.26454544,-113.0865326,-0.3166,-0.02271,-8.61512924,-0.617970894,-4.616550067,7.997158346,1.332506723,0.750465257,2.686853636,1.595823451,1.682680948,13.30974957,14.20175819,-1599.178327,-1598.866793,-1599.203057,8.477276287,0.672937922,3.902169183,4.575107105,2.682047349,0.372849495
HOCGIS_spec_0_BA_2H,C(=O)(Nc1ccncc1)Nc1ccccc1OCCOc1c(cccc1)NC(=O)Nc1ccncc1,2,0,-50.37542725,37.02389908,-0.30011,0.02292,-8.166413254,0.623685288,-3.771363983,8.790098542,0.809045895,1.236023822,3.135569622,1.797723905,1.867138192,13.51165002,14.38621544,-1634.717027,-1634.419538,-1634.694486,8.095092175,-0.613372168,4.354232171,3.740860003,1.606946187,0.622298375
HODJOA_spec_0_BA_2H,S=C(NC(=O)c1ccccc1C)Nc1cccc(c1)C,2,0,-31.64858818,-50.14972687,-0.2933,-0.01036,-7.98110362,-0.281910104,-4.131506862,7.699193516,1.108515386,0.90210746,3.320879256,1.608214433,3.188705202,13.32214055,15.70778245,-1202.329819,-1202.030063,-1202.34615,8.156780418,0.444389373,3.856195523,4.300584896,2.398092931,0.416998018
HODKUH_spec_0_LB,Brc1cccc(n1)Nc1cccc[n+]1[O-],6,0,21.67964363,-134.6118927,-0.2839,0.0069,-7.72531646,0.18775866,-3.7687789,7.91307512,0.897482596,1.114227735,3.576666416,1.432318595,1.896313475,13.14624471,14.41539072,-3199.54166,-3199.262366,-3199.537684,7.599980752,-0.108192526,3.854086639,3.745894113,1.820369392,0.549339054
HODMET_spec_0_BA_2H,S=C(NC(=O)CCC)Nc1ccc(cc1)C(=O)C,2,0,27.99111176,-57.63269806,-0.30561,-0.01758,-8.316075954,-0.478376412,-4.397226183,7.837699542,1.233499575,0.810701536,2.985906922,1.589998655,2.888945993,13.30392477,15.40802324,-1163.25094,-1162.939505,-1163.27238,8.474582359,0.583412416,3.945584971,4.528997388,2.599337929,0.384713349
HODRAU_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2cnccc2)cccc1,2,0,-18.06133652,-136.2711487,-0.30527,-0.02056,-8.306824078,-0.559466384,-4.433145231,7.747357694,1.268353509,0.788423726,2.995158798,1.534842061,1.9168373,13.24876818,14.43591455,-1599.333292,-1599.031424,-1599.359051,8.214250895,0.700938453,3.756656221,4.457594674,2.644659121,0.378120565
HODSOL_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)C(C)(C)C)c2[nH]c3c(c2c1)cc(Cl)cc3NC(=S)NC(=O)C(C)(C)C,2,0,15.42600632,53.36965942,-0.28169,-0.01114,-7.665179266,-0.303134996,-3.984157131,7.36204427,1.078063882,0.927588816,3.63680361,1.824104734,1.931238305,13.53803085,14.45031555,-3072.023822,-3071.751656,-3072.041971,7.406017892,0.493859699,3.456079097,3.949938796,2.257184522,0.443029797
HOFCUB_spec_0_BA_2H,O(C(=O)CNC(=S)NC(=O)c1ccccc1)CC,2,0,5.32830143,-94.2099762,-0.30113,-0.00675,-8.194168882,-0.18367695,-4.188922916,8.010491932,1.095255781,0.913028735,3.107813994,1.559929008,3.037682616,13.27385512,15.55675986,-1199.175778,-1198.871405,-1199.185846,8.282415452,0.273964375,4.004225538,4.278189914,2.285449304,0.437550725
HOFDAI_spec_0_BA_2H,Fc1c(C(=O)NC(=O)Nc2cc(Cl)c(OCCCC(=O)OCC)c(Cl)c2)c(ccc1)F,2,0,-24.84105492,-15.30022526,-0.30529,-0.01116,-8.307368306,-0.303679224,-4.305523765,8.003689082,1.158061908,0.863511694,2.99461457,1.728260834,1.817147836,13.44218695,14.33622508,-2378.848956,-2378.551943,-2378.863483,8.082139548,0.395300008,3.84341977,4.238719778,2.337338416,0.427837062
HOFKAP_spec_0_BA_2H,Clc1cc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)cc1OC(F)(F)[C@@H](F)C(F)(F)F,2,0,-70.09648132,-101.0500717,-0.31876,-0.01461,-8.673905864,-0.397558554,-4.535732209,8.27634731,1.242871154,0.80458863,2.628077012,1.65289738,1.736107185,13.36682349,14.25518443,-2707.187455,-2706.875441,-2707.205342,8.49033776,0.486730312,4.001803724,4.488534036,2.517232126,0.397261734
HOFNUM_spec_0_BA_2H,S=C(Nc1c(NC(=S)NC(=O)c2cc3c(cc2)cccc3)cccc1)NC(=O)c1cc2c(cccc2)cc1,2,0,-52.13835526,47.40671539,-0.29581,-0.02568,-8.049404234,-0.698788752,-4.374096493,7.350615482,1.301436606,0.768381645,3.252578642,1.814279593,2.014347512,13.52820571,14.53342476,-2322.42575,-2322.137978,-2322.460625,7.830679001,0.948997575,3.440840713,4.389838288,2.800286587,0.357106306
HOJGOC_spec_0_BB,O=C(c1ccc([N+]([O-])=O)cc1)N=P(C)(C)C/N=C2[C@@]3(C)C(C)(C)[C@H](CC3)C/2,4,0,40.30055618,49.99938583,-0.3252,-0.02417,-8.84914728,-0.657699538,-4.753423409,8.191447742,1.379184414,0.725066199,2.452835596,1.773104812,2.061312154,13.48703093,14.5803894,-1510.296505,-1509.979122,-1510.319693,8.636435766,0.630977943,4.002728912,4.633706855,2.682075116,0.372845635
HOLKAW_spec_0_BA_2H,O=C1C(=C(NCCN(C)C)C1=O)NCCN(C)C,2,0,46.11478043,-14.50466728,-0.27683,0.04047,-7.532931862,1.101245358,-3.215843252,8.63417722,0.598878594,1.669787517,3.769051014,1.620032492,1.83711188,13.33395861,14.35618913,-839.970973,-839.697042,-839.933718,7.454046013,-1.013760707,4.23390336,3.220142653,1.224557793,0.816621319
HOLKEB_spec_2_BA_2H,Clc1c(cc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1)C(F)(F)F,2,0,-67.62186432,-23.23588371,-0.30874,0.00912,-8.401247636,0.248167968,-4.076539834,8.649415604,0.960653169,1.040958415,2.90073524,1.71569227,1.809261566,13.42961839,14.32833881,-2014.425589,-2014.12185,-2014.42079,8.265163425,-0.130587509,4.197875467,4.067287958,1.970381383,0.50751596
HOMKEB_spec_1_BA_PA,c1(c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc2c3c1OP(=O)(O)Oc1c(c4c(cc(C(C)C)cc4C(C)C)C(C)C)ccc4c1C3(CC2)CC4,3,0,65.18968201,131.4451447,-0.2907,0.03215,-7.91035398,0.87484651,-3.517753735,8.78520049,0.704286223,1.419877271,3.391628896,2.054621246,2.120347036,13.76854736,14.63942428,-2469.11349,-2468.837432,-2469.095047,7.511924661,-0.50185985,4.006892255,3.505032405,1.533015038,0.652309322
HORMIM_spec_1_LB_C,[C]1N(CC(=O)c2ccc3ccccc3c2)C(=C(C)N1c1c(cc(cc1C)C)C)C,7,0,-45.57434082,52.75696945,-0.38843,-0.11589,-10.5697241,-3.153529146,-6.861626624,7.416194956,3.174263905,0.315033668,0.732258774,1.910516355,1.769351503,13.62444247,14.28842875,-1191.627357,-1191.242074,-1191.750911,10.48408983,3.362077315,3.561006255,6.923083571,6.729711027,0.14859479
HOVBUP_spec_0_LB_E,O=C1N[C@@]([C@@H](O)[C@H]1CCC)([C@@H](O)C(C)C)C(=O)OC,8,0,22.38347435,1.150962591,-0.34044,0.05949,-9.263849016,1.618806186,-3.822521415,10.8826552,0.671328352,1.489584041,2.03813386,1.646492967,1.724047748,13.36041908,14.24312499,-940.225038,-939.885536,-940.168471,9.238324723,-1.539267264,5.388795993,3.84952873,1.374970537,0.727288311
HQUINO10_spec_0_LB,c12ccc[n+](c2c(ccc1)O)[O-],6,0,28.98525238,-136.2774353,-0.28276,-0.01824,-7.694295464,-0.496335936,-4.0953157,7.197959528,1.165025353,0.858350419,3.607687412,1.3641196,1.707674712,13.07804571,14.22675196,-552.340718,-552.055482,-552.358834,7.76167089,0.492961722,3.634354584,4.127316306,2.343571534,0.426699158
HUBLUO_spec_0_BA_1H,C1(C)(C)O[C@H]2[C@@](C[C@H]([C@@H]([C@@H]2O)OC(=O)C)C)(C(C)(C)O)O1,1,0,23.45866394,9.600299835,-0.33366,0.06863,-9.079355724,1.867518382,-3.605918671,10.94687411,0.593897826,1.683791313,2.222627152,1.722474607,1.766937763,13.43640072,14.28601501,-1038.725711,-1038.396819,-1038.642785,8.949611769,-2.256532556,5.603072163,3.346539606,0.999391674,1.000608696
HUBYIO_spec_0_BA_2H,O=C(NC(=S)Nc1c(cccc1)C)CCCCl,2,0,27.87956429,-68.87417603,-0.30126,0.01094,-8.197706364,0.297692716,-3.950006824,8.49539908,0.918294347,1.08897545,3.104276512,1.552021167,2.803847233,13.26594728,15.32292448,-1509.524687,-1509.223123,-1509.519385,8.205978629,-0.144274843,4.175126736,4.030851893,1.945781292,0.513932375
HUBYOU_spec_0_BA_2H,S=C(NC(=O)CCCCl)Nc1ccc(cc1)C,2,0,28.59463501,-69.66732788,-0.29202,0.0003,-7.946273028,0.00816342,-3.969054804,7.954436448,0.990227035,1.009869419,3.355709848,1.558564464,3.242749739,13.27249058,15.76182698,-1509.522149,-1509.218221,-1509.527441,8.270306379,0.144002729,4.063151825,4.207154554,2.178130452,0.459109324
HUBYUA_spec_0_BA_2H,ClCCCC(=O)NC(=S)Nc1cc(ccc1)C,2,0,28.22528267,-69.12068939,-0.29448,0.00088,-8.013213072,0.023946032,-3.99463352,8.037159104,0.992707545,1.007346026,3.288769804,1.558144777,3.156229688,13.27207089,15.67530693,-1509.524238,-1509.222423,-1509.528884,8.212808691,0.126424164,4.043192263,4.169616428,2.149996837,0.465116963
HUDDAO_spec_0_LB_E,O=C1N[C@@H](CC1)c1ccc(Br)cc1,8,0,24.80937958,-102.4353638,-0.32411,0.02752,-8.819486854,0.748857728,-4.035314563,9.568344582,0.850918541,1.175200624,2.482496022,1.423942304,1.527958869,13.13786842,14.04703611,-3091.321663,-3090.996797,-3091.298119,8.840058672,-0.640665201,4.740361937,4.099696735,1.772809075,0.564076535
HUKDIB_spec_0_LB_E,[Si]([C@H]1[C@@H](NC(=O)C1)C#N)(C)(C)c1ccccc1,8,0,11.41168213,-58.74103165,-0.3393,0.02623,-9.23282802,0.713755022,-4.259536499,9.946583042,0.912054477,1.096425735,2.069154856,1.559657083,1.626247065,13.2735832,14.14532431,-979.315915,-978.976776,-979.29352,9.228446985,-0.609399303,4.918923144,4.309523841,1.887811132,0.529714007
HUKDOH_spec_0_LB_E,S(=O)(=O)(NC[C@@H]1NC(=O)C[C@H]1[Si](c1ccccc1)(C(C)C)C(C)C)c1ccc(cc1)C,8,0,48.55656815,59.85403061,-0.33134,0.0158,-9.016225276,0.42994012,-4.293142578,9.446165396,0.975584929,1.025026085,2.2857576,1.836024654,1.879586963,13.54995077,14.39866421,-1958.037512,-1957.71262,-1958.009532,8.840766169,-0.761374972,4.80107057,4.039695598,1.699531416,0.588397479
HUKPUA_spec_1_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](C(=O)O)CO,2,0,10.97859383,-109.6787796,-0.30645,-0.01174,-8.33893353,-0.319461836,-4.329197683,8.019471694,1.168527884,0.85577761,2.963049346,1.540306071,2.892507819,13.25423219,15.41158506,-1235.095581,-1234.787264,-1235.110993,8.389737214,0.419382097,3.985177559,4.404559655,2.434037815,0.410839961
HUKQEL_spec_0_BA_2H,O=C(NC(=S)N[C@@H](C(=O)O)CCSC)c1ccccc1,2,0,26.73531342,-58.66442108,-0.30292,-0.01318,-8.242877288,-0.358646252,-4.30076177,7.884231036,1.173009246,0.852508199,3.059105588,1.610021869,2.894008466,13.32394798,15.41308571,-1636.698932,-1636.391753,-1636.716389,8.358770641,0.47502941,3.941870616,4.416900025,2.474587288,0.40410779
HUKQIP_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](C(=O)O)C,2,0,10.24488163,-110.4906006,-0.30387,-0.00888,-8.268728118,-0.241637232,-4.255182675,8.027090886,1.127841945,0.88664906,3.033254758,1.524760516,2.947287269,13.23868663,15.46636451,-1159.872895,-1159.566546,-1159.885237,8.336185179,0.335843099,4.00017104,4.336014139,2.350026839,0.425527055
HUKZOD_spec_0_BA_2H,O=C(NC(N[C@@H](CO)Cc1ccccc1)=S)c2cc([N+]([O-])=O)ccc2,2,0,-19.00168037,-28.90451813,-0.30773,-0.04456,-8.373764122,-1.212539984,-4.793152053,7.161224138,1.604076772,0.623411558,2.928218754,1.687037747,2.592270683,13.40096386,15.11134793,-1521.390183,-1521.08414,-1521.433416,8.32785849,1.176430456,3.575714017,4.752144473,3.157813654,0.316674798
HULDOK_spec_0_LB_E,O(c1ccc2NC(=O)[C@]3(N[C@@H]([C@H]([C@]43CN(C/C(=C\c3ccc(cc3)C)/C4=O)/C=C/c3ccccc3)c3ccc(cc3)C)Cc3ccccc3)c2c1)C(F)(F)F,8,0,34.77590179,128.25,-0.25739,-0.02075,-7.003942246,-0.56463655,-3.784289398,6.439305696,1.111986829,0.899291227,4.29804063,1.998885987,2.267785998,13.7128121,14.78686324,-2466.592347,-2466.349395,-2466.627945,6.611064053,0.968671417,2.821196318,3.789867735,2.545568587,0.392839543
HULQIO_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1c(C)cccc1,2,0,-26.20175743,-75.14065552,-0.2862,0.01643,-7.78790268,0.447083302,-3.670409689,8.234985982,0.817967833,1.222541962,3.514080196,1.561185336,3.098918147,13.27511145,15.61799539,-1105.026351,-1104.742688,-1105.015461,7.718867358,-0.296332146,4.007599752,3.711267606,1.718423507,0.581928725
HULQOU_spec_0_BA_2H,c1(c(cccn1)C)NC(=S)Nc1ccc(cc1)C,2,0,-27.04627037,-75.13040924,-0.28134,0.00918,-7.655655276,0.249800652,-3.702927312,7.905455928,0.86722833,1.153098862,3.6463276,1.564965244,1.971173822,13.27889136,14.49025107,-1105.02416,-1104.748353,-1105.020575,7.5050946,-0.097552869,3.801323734,3.703770865,1.804360741,0.5542129
HULQUA_spec_0_BA_2H,S=C(Nc1cc(ccn1)C)Nc1ccc(cc1)C,2,0,-27.49372864,-75.72106171,-0.28069,0.00996,-7.637967866,0.271025544,-3.683471161,7.90899341,0.857755159,1.165833851,3.66401501,1.564803821,1.973432112,13.27872994,14.49250936,-1105.025154,-1104.749966,-1105.020887,7.488250743,-0.116111044,3.802180893,3.68606985,1.786752303,0.559674667
HUMLOR_spec_0_BA_2H,c1(ccc(cc1)c1ccc(cc1)NC(=S)NC(=O)c1ccccc1)NC(=S)NC(=O)c1ccccc1,2,0,-52.21399689,37.22744751,-0.27441,-0.02063,-7.467080274,-0.561371182,-4.014225728,6.905709092,1.166716407,0.857106315,3.834902602,1.799166371,1.875382551,13.51309249,14.3944598,-2246.192711,-2245.926685,-2246.217573,7.238939896,0.676529827,3.281205035,3.957734862,2.386876935,0.418957503
HUNMUZ_spec_0_LB_E,O(CC1(N[C@H](c2ccc(cc2)Br)[C@@H](C1=C)COC(=O)c1ccc(Cl)cc1)COC(=O)c1ccc(cc1)Cl)C(=O)c1ccc(Cl)cc1,8,0,-21.50778008,100.5334091,-0.31679,-0.00776,-8.620299406,-0.211160464,-4.415729935,8.409138942,1.159373807,0.86253458,2.68168347,1.888001971,1.955009144,13.60192809,14.47408639,-5811.044106,-5810.704675,-5811.049344,9.236392713,0.142533313,4.5469297,4.689463013,2.41823217,0.413525224
HURYAU_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)c1ccccc1,2,0,-42.53358078,-119.4198914,-0.29598,-0.0166,-8.054030172,-0.45170924,-4.252869706,7.602320932,1.189564404,0.84064385,3.247952704,1.544097934,3.142905873,13.25802405,15.66198312,-1123.691887,-1123.38948,-1123.713206,8.22891784,0.580119837,3.824399002,4.404518838,2.53631828,0.394272284
HUSFAE_spec_0_LB_E,c1([C@@H]2[C@H]3[C@@H]([C@@H](N2)C(=O)OC)C(=O)[C@@](C3=O)(Cc2ccccc2)C)ccc(cc1)Cl,8,0,-25.33941841,60.51631165,-0.31726,0.01399,-8.633088764,0.380687486,-4.126200639,9.01377625,0.944417259,1.058854008,2.668894112,1.732826526,1.810947837,13.44675264,14.33002508,-1705.629443,-1705.316615,-1705.625708,8.512487839,-0.101634579,4.307061209,4.20542663,2.053095171,0.487069481
HUVZIJ_spec_0_BA_2H,O=C(OC)C[C@H](NC(=O)N[C@H](C(=O)OC)CC(=O)OC)C(=O)OC,2,0,13.09502125,-26.80833435,-0.33566,0.06652,-9.133778524,1.810102328,-3.661838098,10.94388085,0.612628118,1.632311627,2.168204352,1.660446086,1.780558709,13.3743722,14.29963595,-1294.130022,-1293.797105,-1294.064741,9.059137654,-1.776387403,5.417762529,3.641375125,1.223716685,0.817182615
HUVZOP_spec_0_BA_2H,O=C(N[C@@H](CCC(=O)OC)C(=O)OC)N[C@@H](CCC(=O)OC)C(=O)OC,2,0,16.43201447,-23.9965229,-0.3403,0.0643,-9.26003942,1.74969302,-3.7551732,11.00973244,0.640402745,1.561517353,2.041943456,1.713967837,1.83713023,13.42789395,14.35620748,-1372.767898,-1372.433465,-1372.702501,9.100390136,-1.779543926,5.439967031,3.660423105,1.231505378,0.812014318
HUVZUV_spec_0_BA_2H,O=C(N[C@H](C(=O)OC)C)N[C@H](C(=O)OC)C,2,0,30.13876152,-85.00350189,-0.33221,0.0672,-9.039899194,1.82860608,-3.605646557,10.86850527,0.598089929,1.671989364,2.262083682,1.532351676,1.724284347,13.24627779,14.24336159,-838.341551,-838.010405,-838.270841,9.010946264,-1.924118094,5.467532179,3.543414085,1.14821303,0.870918526
HUWWOO_spec_0_BB,[C@H]1(C[C@@H](C[C@H](C2)C1)C3)CC32N=P(c4ccccc4)(c5ccccc5)c6ccccc6,4,0,33.7710228,79.80296326,-0.27874,0.02381,-7.584905636,0.647903434,-3.468501101,8.23280907,0.730643683,1.36865619,3.71707724,1.7961166,2.65199691,13.51004271,15.17107416,-1481.217079,-1480.959269,-1481.200807,7.015371034,-0.442783901,3.729077467,3.286293567,1.448042512,0.69058746
HUWXIJ_spec_0_BB,Cc1cc(C)cc(C)c1P(c2ccccc2)(c3ccccc3)=NC45C[C@H]6C[C@H](C[C@H](C6)C5)C4,4,0,36.40089035,92.99913025,-0.27974,0.02447,-7.612117036,0.665862958,-3.473127039,8.277979994,0.728596314,1.372502139,3.68986584,1.854114559,2.644149344,13.56804067,15.16322659,-1599.167641,-1598.909959,-1599.15203,7.011887975,-0.424797165,3.71834257,3.293545405,1.458639317,0.685570441
IBILAG_spec_1_BA_1H,OC([C@@H]1O[C@@]2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CC[C@]1(O[C@H]([C@@H](O1)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)CC2)(c1ccccc1)c1ccccc1,1,0,72.64163971,136.9660339,-0.31115,0.03318,-8.46682711,0.902874252,-3.781976429,9.369701362,0.763276499,1.310141215,2.835155766,,,,,-2998.235308,,,,,,,,
ICAKAY_spec_0_BA_2H,N(C(=O)Nc1nc(C)ccc1)c1nc(C)ccc1,2,0,-24.87456894,-84.63021851,-0.29567,0.02097,-8.045594638,0.570623058,-3.73748579,8.616217696,0.810610904,1.233637489,3.256388238,1.544527637,1.800745999,13.25845375,14.31982325,-798.129896,-797.837592,-798.111742,7.954001066,-0.493995756,4.223998411,3.730002655,1.646889801,0.607205169
ICEGEE_spec_0_BA_2H,S=C(Nc1cccc(F)c1)NC(=O)c1cc(OC)c(OC)c(OC)c1,2,0,-39.86730576,-47.58869171,-0.30072,-0.01703,-8.183012208,-0.463410142,-4.323211175,7.719602066,1.210564658,0.826060792,3.118970668,1.67194609,3.012843755,13.3858722,15.531921,-1566.539926,-1566.234873,-1566.564638,8.300919204,0.672448117,3.814235544,4.48668366,2.638842048,0.378954095
ICILUC_spec_0_BA_2H,c1(nnc(/C=C/c2ccccc2)s1)NC(=O)NC(=O)c1ccc(cc1)Br,2,0,-59.7741127,-72.91214752,-0.28591,-0.02635,-7.780011374,-0.71702039,-4.248515882,7.062990984,1.277779289,0.78260777,3.521971502,1.644714874,1.75724747,13.35864099,14.27632472,-4035.65648,-4035.376825,-4035.688174,7.609804067,0.862438112,3.373682977,4.236121089,2.659515136,0.376008388
ICUCUH_spec_0_BA_2H,C(=O)(NC(C)(C)C)Nc1ccccc1,2,0,35.41895676,-63.92639923,-0.29036,0.05779,-7.901102104,1.572546806,-3.164277649,9.47364891,0.528447546,1.892335402,3.400880772,1.507136472,1.796097464,13.22106259,14.31517471,-613.600651,-613.311648,-613.543494,7.864176234,-1.55532199,4.709749112,3.154427122,1.056363113,0.946644186
IDABUL_spec_0_LB_E,O=C1C(=C(c2ccccc2)[C@@]2(NC3(C(=C)[C@]12C(=O)OC)CCCCC3)c1ccccc1)C(=O)OC,8,0,14.43052864,108.4382629,-0.30947,-0.02243,-8.421111958,-0.610351702,-4.51573183,7.810760256,1.305368062,0.766067463,2.880870918,1.839463374,2.011036352,13.55338949,14.5301136,-1553.500052,-1553.202921,-1553.535336,8.085350493,0.960127038,3.562611728,4.522738765,2.870810448,0.348333691
IDAZOD_spec_1_BA_2H,S=C(Nc1ccc(Cl)cc1)NC(=O)c1cccc(c1)C(=O)NC(=S)Nc1ccc(cc1)Cl,2,0,-64.33049774,-20.0424881,-0.30357,-0.03943,-8.260564698,-1.072945502,-4.6667551,7.187619196,1.515008139,0.660062461,3.041418178,1.741443661,1.890531088,13.45536978,14.40960833,-2934.355382,-2934.05652,-2934.401821,8.132453427,1.263670205,3.434391611,4.698061816,3.213347126,0.311201984
IDEYUN_spec_0_BA_2H,S=C(NC(=O)c1ccco1)Nc1ccccc1C(=O)OC,2,0,-30.41378021,-118.1136322,-0.29389,-0.01294,-7.997158346,-0.352115516,-4.174636931,7.64504283,1.139796983,0.877349225,3.30482453,1.575586332,2.363665269,13.28951245,14.88274252,-1349.375665,-1349.08531,-1349.393253,7.900966047,0.478594103,3.711185972,4.189780075,2.365046809,0.422824612
IDIVUN_spec_0_BA_2H,S=C(NC(=O)c1cc(Cl)ccc1)Nc1c(Cl)cc(cc1Cl)Cl,2,0,-57.81809998,-133.2450409,-0.30961,-0.02309,-8.424921554,-0.628311226,-4.52661639,7.796610328,1.314048996,0.761006632,2.877061322,1.548107217,2.696338714,13.26203333,15.21541596,-2962.126628,-2961.819627,-2962.15605,8.353927011,0.800613811,3.7766566,4.577270411,2.773803212,0.360515842
IDOFUD_spec_0_BA_2H,S=C(N/C(=N/c1ccc(cc1)C)/c1ccccc1)Nc1ccc(cc1)C,2,0,-52.57474518,21.01206589,-0.28207,-0.00703,-7.675519598,-0.191296142,-3.93340787,7.484223456,1.03362076,0.967472828,3.626463278,1.708467972,2.042279127,13.42239409,14.56135637,-1413.485396,-1413.21019,-1413.502446,7.488740548,0.46395437,3.512393089,3.976347459,2.250792937,0.44428787
IDUDAN_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccc(cc1)C,2,0,-52.38026047,-84.32711792,-0.296,-0.01819,-8.0545744,-0.494975366,-4.274774883,7.559599034,1.208642166,0.827374742,3.247408476,1.582219492,1.840862009,13.29614561,14.35993925,-1622.623617,-1622.332005,-1622.647992,7.935170777,0.663277875,3.635946451,4.299224326,2.541749453,0.393429808
IDUFEU_spec_0_LB,[O-][n+]1c(c2ccccc2)cccc1[C@@H]1[C@@H]2C[C@@H](CC2)C1,6,0,-10.27711964,3.568567276,-0.28523,0.00958,-7.761507622,0.260685212,-3.750411205,8.022192834,0.876667047,1.140683916,3.540475254,1.629553861,2.446256998,13.34347998,14.96533424,-827.302783,-827.028016,-827.299414,7.476794744,-0.091675207,3.784234975,3.692559769,1.801552723,0.555076733
IDUSIK_spec_1_BA_2H,N(C(=O)Nc1nc2c(Cl)cccc2s1)CCCC,2,0,29.87348938,-72.16548157,-0.29635,0.02486,-8.06409839,0.676475404,-3.693811493,8.740573794,0.780511879,1.281210482,3.237884486,1.543831246,1.717173995,13.25775736,14.23625124,-1563.680743,-1563.388568,-1563.660635,7.950490795,-0.547166831,4.248828813,3.701661982,1.612479819,0.6201628
IFADID_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)c1cc(ccc1)F,2,0,-46.95559311,-120.6909866,-0.29864,-0.02284,-8.126412496,-0.621508376,-4.373960436,7.50490412,1.274601886,0.784558701,3.17557038,1.546302937,3.074399821,13.26022905,15.59347707,-1222.945793,-1222.640308,-1222.973204,8.312674529,0.745891686,3.783391422,4.529283107,2.711113282,0.368852164
IFAFEB_spec_0_BA_2H,O=C(c1c(F)cccc1F)NC(NC2=NC(OC)=CC(OC)=N2)=O,2,0,-34.55725479,-87.49803925,-0.32964,0.01253,-8.969965896,0.340958842,-4.314503527,9.310924738,0.999628995,1.000371142,2.33201698,1.600176804,1.785632427,13.31410292,14.30470967,-1260.431674,-1260.105703,-1260.422703,8.870127269,-0.244113469,4.557120369,4.3130069,2.040984987,0.489959508
IFANIO_spec_0_BA_2H,C(=O)(Nc1ccc2c(cc3ccccc3c2)c1)Nc1ccccc1,2,0,-60.48410797,-25.67896271,-0.26236,-0.01211,-7.139182904,-0.329530054,-3.734356479,6.80965285,1.023944878,0.976615071,4.162799972,1.647448535,1.959805685,13.36137465,14.47888293,-994.652132,-994.395455,-994.669565,6.984540518,0.474376336,3.255082091,3.729458427,2.136483777,0.468058785
IFANUA_spec_0_BA_2H,C(=O)(Nc1ccc2ccc3cccc4ccc1c2c34)Nc1ccccc1,2,0,-64.91620636,16.53461647,-0.2613,-0.01229,-7.11033882,-0.334428106,-3.722383463,6.775910714,1.022455817,0.978037372,4.191644056,1.669036464,1.872548926,13.38296258,14.39162617,-1070.889402,-1070.633497,-1070.906906,6.963533317,0.476308346,3.243612486,3.719920831,2.133086343,0.468804277
IFEHEG_spec_0_BA_2H,c1cc(NC(=O)N[C@@H](C)c2ccccc2)c(O)c2ncccc12,2,0,-49.75143433,-30.13438988,-0.27485,0.00158,-7.47905329,0.042994012,-3.718029639,7.522047302,0.918881778,1.08827928,3.822929586,1.637063574,1.849875664,13.35098969,14.36895291,-1010.936358,-1010.667083,-1010.937959,7.327349735,0.043565451,3.641892142,3.685457593,1.864772094,0.536258561
IFOCEM_spec_1_BA_2H,O=C(Nc1cccc2c(c([nH]c12)C)C)Nc1cccc2c1[nH]c(c2C)C,2,0,-52.36911392,19.10590363,-0.26552,0.04192,-7.225170928,1.140701888,-3.04223452,8.365872816,0.553151541,1.807822859,4.076811948,1.700459761,1.934637174,13.41438588,14.45371442,-1107.809435,-1107.546665,-1107.770899,7.150339578,-1.04861851,4.099479044,3.050860534,1.135235709,0.880874335
IGAYUK_spec_1_LB_C,N1([C]N(C(C)C)C(=C1C)C)C(C)C,7,0,46.46646118,-19.79476547,-0.46305,-0.09194,-12.60023877,-2.501816116,-7.551027443,10.09842265,2.823114926,0.354218665,-1.298255894,2.029508156,1.4934491,13.74343427,14.01252635,-541.176551,-540.71608,-541.2742,12.53006057,2.657165999,4.936447285,7.593613284,5.840532611,0.171217262
IGEDAB_spec_0_LB,O=C(Nc1cccc[n+]1[O-])[C@H]1CC[C@H]1c1ccccc1,6,0,-39.68545532,-26.49842453,-0.29048,0.01449,-7.904367472,0.394293186,-3.755037143,8.298660658,0.84955299,1.177089613,3.397615404,1.59218878,2.207581435,13.30611489,14.72665868,-879.265381,-878.979672,-879.253417,7.774541883,-0.32555719,4.050049536,3.724492346,1.712552293,0.583923775
IGEXAW_spec_0_LB_E,O=C1/C(=C/c2ccc(cc2)C)/CN(C[C@@]21[C@@]1(N[C@H](c3ccccc3)[C@H]2c2ccc(cc2)C)c2c(NC1=O)cccc2)Cc1ccccc1,8,0,32.52135468,126.4442215,-0.29004,-0.00825,-7.892394456,-0.22449405,-4.058444253,7.667900406,1.074020846,0.931080625,3.40958842,1.959506001,2.045366387,13.67343212,14.56444363,-1976.845763,-1976.567182,-1976.867477,7.580579023,0.59086834,3.494855342,4.085723682,2.388244487,0.4187176
IHAJEI_spec_0_LB_E,O=N(=O)[C@H]1[C@H](c2ccccc2)[C@@H](N[C@@H]1c1ccccc1)C(=O)OC,8,0,-34.11711502,-2.113562107,-0.31945,-0.00052,-8.69268173,-0.014149928,-4.353415829,8.678531802,1.091902975,0.915832288,2.609301146,1.663188772,1.758344749,13.37711489,14.27742199,-1107.123222,-1106.808104,-1107.119961,8.574801945,-0.088736376,4.33176916,4.243032785,2.078057088,0.481218734
IJEDUZ_spec_0_LB_E,C1(=O)C[C@@H]2[C@](O1)([C@@H](C(=O)N2)CC(=O)c1ccc(Br)cc1)C,8,0,-30.37394142,-29.8465538,-0.33557,-0.01439,-9.131329498,-0.391572046,-4.761450772,8.739757452,1.297027611,0.77099361,2.170653378,1.602586537,1.84188295,13.31651265,14.3609602,-3509.993911,-3509.637911,-3510.013269,9.6872584,0.526758281,4.58025006,5.10700834,2.84717361,0.351225509
IJEGAF_spec_0_LB_E,Clc1nc2CC[C@H]3[C@H]([C@@H]4CC[C@H]3N4)c2cc1,8,0,0.29667443,-33.30506897,-0.31396,0.03247,-8.543291144,0.883554158,-3.829868493,9.426845302,0.777985222,1.285371459,2.758691732,1.52771486,1.685804899,13.24164097,14.20488215,-1074.158669,-1073.847819,-1074.130556,8.45866369,-0.764994088,4.611828889,3.846834801,1.604367632,0.623298538
IJICOU_spec_0_BA_2H,S=C(N[C@@H]1[C@H](NC(=O)OCC=C)CCCC1)Nc1cc(cc(C(F)(F)F)c1)C(F)(F)F,2,0,37.7287941,19.31676674,-0.30357,0.00497,-8.260564698,0.135240658,-4.06266202,8.395805356,0.982944577,1.017351358,3.041418178,1.750018022,2.890528037,13.46394414,15.40960528,-2048.848586,-2048.549419,-2048.849389,8.140752904,0.021850754,4.059451075,4.081301829,2.051635099,0.48741611
IJIYUX_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@H]([C@H]([C@@H](N1)C#N)OC(=O)C)C,8,0,-4.596072674,-34.74900818,-0.32045,0.0337,-8.71989313,0.91702418,-3.901434475,9.63691731,0.789733401,1.266250103,2.582089746,1.567851716,1.66099137,13.28177783,14.18006862,-3376.724723,-3376.406175,-3376.69665,8.668137047,-0.763905632,4.71602134,3.952115707,1.655974119,0.603874172
IJUWIU_spec_0_BA_2H,c1(c(OCC)ccc(c1)C(=O)NC(=S)Nc1ccccc1OC)Cl,2,0,-38.67939758,-48.78657532,-0.2836,-0.00834,-7.71715304,-0.226943076,-3.972048058,7.490209964,1.053185815,0.949500065,3.584829836,1.657387676,1.89173092,13.37131379,14.41080817,-1851.689591,-1851.411602,-1851.705694,7.564469875,0.438185174,3.56314235,4.001327524,2.246699736,0.445097306
IKADII_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)CCCCl,2,0,10.7631588,-99.52487946,-0.2988,-0.00228,-8.13076632,-0.062041992,-4.096404156,8.068724328,1.039850063,0.961677106,3.171216556,1.524367526,3.068692035,13.23829364,15.58776928,-1470.202586,-1469.895725,-1470.209725,8.350117415,0.194262185,4.077927615,4.2721898,2.237853073,0.446856861
IKEGIP_spec_0_BA_2H,c1(NC(=O)Nc2ccc(cc2)Cl)sc(/C=C/c2ccccc2)nn1,2,0,-59.11745453,-73.78240967,-0.2861,-0.01778,-7.78518154,-0.483818692,-4.134500116,7.301362848,1.170609622,0.854255749,3.516801336,1.62200562,1.740435108,13.33593173,14.25951235,-1808.293364,-1808.013061,-1808.317907,7.627437054,0.66784939,3.479793832,4.147643222,2.47183384,0.404557937
IKENUJ_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2ccc(Cl)c([N+]([O-])=O)c2,2,0,-22.03476906,-134.7741089,-0.30675,-0.02029,-8.34709695,-0.552119306,-4.449608128,7.794977644,1.269985201,0.787410751,2.954885926,1.535863069,2.352673215,13.24978918,14.87175046,-1674.449697,-1674.146474,-1674.469553,8.251122342,0.540309558,3.855406392,4.39571595,2.505873149,0.399062499
IKIJIY_spec_0_LB_E,C1(=C2C(=C(C)CC[C@@H]3C(=C)C(=O)N[C@@H]23)CC1=O)c1ccccc1,8,0,-20.50421524,16.40295982,-0.29906,-0.00981,-8.137841284,-0.266943834,-4.202392559,7.87089745,1.121860838,0.891376155,3.164141592,1.669699292,1.781579841,13.38362541,14.30065709,-978.792842,-978.501928,-978.812949,7.91617722,0.54713962,3.6845188,4.23165842,2.430023288,0.41151869
IKOBES_spec_0_BA_2H,N(C(=O)NC(=O)OCc1ccccc1)c1c(cccc1)C(=O)Cc1cc(ccc1)Br,2,0,-62.01321411,13.6035614,-0.30986,-0.00815,-8.431724404,-0.22177291,-4.326748657,8.209951494,1.140125734,0.877096245,2.870258472,1.731357517,1.852148085,13.44528363,14.37122533,-3872.61395,-3872.310819,-3872.629648,8.248618893,0.427164557,3.910727168,4.337891725,2.405857505,0.415652215
ILESOJ_spec_0_BA_2H,S=C(N[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccccc1,2,0,66.61968231,23.57513618,-0.28216,0.02754,-7.677968624,0.749401956,-3.464283334,8.42737058,0.712040541,1.404414415,3.624014252,1.650019146,3.230906542,13.36394526,15.74998379,-1168.840825,-1168.560761,-1168.818591,7.62093353,-0.605018268,4.112975899,3.507957631,1.495968739,0.668463166
ILOQUX_spec_0_LB_E,N1(C(=O)[C@H]2[C@H]([C@@H](c3ccc(Cl)cc3)N[C@H]2C(=O)OC)C1=O)c1ccccc1C(C)(C)C,8,0,-20.51837921,64.4548111,-0.31866,0.03207,-8.671184724,0.872669598,-3.899257563,9.543854322,0.796544511,1.255422624,2.630798152,1.769697723,1.87620842,13.48362384,14.39528567,-1800.335083,-1800.015371,-1800.310791,8.699811117,-0.661019329,4.680415223,4.019395894,1.725866465,0.579419103
ILUMAE_spec_2_LB_C,[C]1N([C@H]2[C@@H](N1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(C)cc(cc1C)C,7,0,-1.951823592,98.53460693,-0.39718,-0.09632,-10.80782385,-2.621002048,-6.71441295,8.186821804,2.753409219,0.363186116,0.494159024,2.177018376,1.817620507,13.89094449,14.33669775,-1309.346555,-1308.956832,-1309.458979,10.60490844,3.059214434,3.772847004,6.832061438,6.185920531,0.161657428
IMEHAM_spec_0_LB_E,O=C1NC([C@H]2[C@]1(O)C(=O)c1c(NC)cccc1C2)(C)C,8,0,0.129426613,-18.06683922,-0.28143,-0.00442,-7.658104302,-0.120274388,-3.889189345,7.537829914,1.003325488,0.996685534,3.643878574,1.624541026,2.03687859,13.33846714,14.55595584,-917.703296,-917.427477,-917.713923,7.505421137,0.289175548,3.608122794,3.897298342,2.104825034,0.475098872
IMEWUV_spec_0_BA_2H,N(c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)cc1)C(=O)NCc1ccccc1,2,0,-66.5610733,26.18182182,-0.31336,-0.07447,-8.526964304,-2.026432958,-5.276698631,6.500531346,2.141636349,0.46693268,2.775018572,1.798030957,1.881912521,13.51195707,14.40098977,-1481.489285,-1481.186083,-1481.575701,8.250550903,2.351500343,2.94952528,5.301025623,4.763626344,0.209924106
IMIBUB_spec_0_LB_E,Clc1ncc([C@@H]2[C@H]3CC[C@@H]([C@H]2O)N3)cc1,8,0,12.40733433,-67.5694809,-0.32151,0.02554,-8.748737214,0.694979156,-4.026879029,9.44371637,0.858547318,1.164758167,2.553245662,1.498995035,1.590814555,13.21292115,14.1098918,-1071.949025,-1071.62836,-1071.925685,8.725743581,-0.635114076,4.680428828,4.045314753,1.748191463,0.572019725
IMICAI_spec_0_LB_E,[C@@H]12[C@H](O)[C@H]([C@@H](CC1)N2)c1ccc(nc1)Cl,8,0,12.45324707,-67.34067535,-0.31649,0.02061,-8.612135986,0.560826954,-4.025654516,9.17296294,0.883351126,1.132052669,2.68984689,1.494063369,1.636276578,13.20798948,14.15535382,-1071.949139,-1071.631638,-1071.931093,8.639646711,-0.491056924,4.565351818,4.074294893,1.818028439,0.550046401
IMINUQ_spec_0_BA_2H,[C@@H]1([C@@](CCC1)(C(=O)OC)Cc1ccc(cc1)C(C)(C)C)NC(=O)Nc1cc(cc(c1)C)C,2,0,23.82642365,87.39292908,-0.28554,0.05582,-7.769943156,1.518940348,-3.125501404,9.288883504,0.525830635,1.901753023,3.53203972,1.845201791,2.027603536,13.55912791,14.54668078,-1385.876825,-1385.59752,-1385.828146,7.600280077,-1.324623741,4.462451909,3.137828168,1.103201313,0.906452873
IMPYRO_spec_0_LB_E,C1(=O)CC[C@H](N1)CI,8,0,42.65394592,-118.0634155,-0.33781,0.02063,-9.192283034,0.561371182,-4.315455926,9.753654216,0.954676034,1.047475755,2.109699842,1.296909799,1.498950119,13.01083591,14.01802736,-623.156595,-622.812,-623.134127,9.376912383,-0.611385735,4.994149059,4.382763324,1.923111838,0.519990559
IMUBAW_spec_0_LB_E,C1[C@@H]2CC[C@H]([C@H]1C(=O)N2)c1ccc(cc1)OC,8,0,1.900755405,-30.16574287,-0.28738,0.06041,-7.820012132,1.643840674,-3.088085729,9.463852806,0.503826172,1.984811538,3.481970744,1.555472184,1.771647563,13.2693983,14.29072481,-748.979729,-748.694869,-748.922154,7.751439404,-1.566696355,4.65906788,3.092371524,1.026252664,0.974418908
INAHOW_spec_0_BA_2H,[Si]([C@H](/C=C/C)NC(=O)N[C@@H](C)C(=O)OC)(C)(C)C,2,0,45.65027237,-21.18198204,-0.30453,0.07379,-8.286687642,2.007929206,-3.139379218,10.29461685,0.478682306,2.089068233,3.015295234,1.639724117,1.768624931,13.35365023,14.28770218,-1096.536311,-1096.235754,-1096.46188,8.17857675,-2.025371713,5.101974231,3.076602518,0.927629446,1.078016664
INECIO_spec_0_BB,O[C@H]([C@@H]1[N@@]2(C[C@H](C=C)[C@@H](CC2)C1)[BH3])c1ccnc2c1cccc2,4,0,37.87163544,47.53072739,-0.30966,-0.00233,-8.426282124,-0.063402562,-4.244842343,8.362879562,1.077301567,0.928245192,2.875700752,1.715628112,1.837916282,13.42955423,14.35699353,-948.672753,-948.3666,-948.679419,8.330851744,0.181391192,4.074730276,4.256121468,2.222793747,0.449884296
INEDAH_spec_0_BB,O[C@H]([C@@H]1[N@@]2(C[C@H](C=C)[C@@H](CC2)C1)[BH3])c1ccnc2c1cc(OC)cc2,4,0,42.4526825,53.10860443,-0.29449,0.00156,-8.013485186,0.042449784,-3.985517701,8.05593497,0.985878821,1.014323443,3.28849769,1.743800996,1.876372241,13.45772711,14.39544949,-1063.212711,-1062.923893,-1063.21691,7.859142125,0.114260668,3.872440728,3.986701397,2.052166727,0.487289842
INUBAW_spec_0_LB,c1ccc2c(c(ccc2)C(=O)c2ccccc2)[n+]1[O-],6,0,-69.2518158,-74.18256378,-0.29007,-0.02181,-7.893210798,-0.593480634,-4.243345716,7.299730164,1.233332086,0.810811631,3.408772078,1.53942895,2.164536616,13.25335506,14.68361386,-821.479368,-821.195604,-821.504781,7.72161571,0.691523308,3.515046201,4.206569509,2.517068912,0.397287494
IPOFIC_spec_0_BA_2H,S(=O)(=O)(NC1CCCCC1)NC1CCCCC1,2,0,54.2841568,4.607644081,-0.33585,0.09456,-9.13894869,2.573109984,-3.282919353,11.71205867,0.460105255,2.173415734,2.163034186,1.66008487,1.71921645,13.37401098,14.2382937,-1129.970456,-1129.636561,-1129.882933,9.085750403,-2.381623362,5.733686883,3.35206352,0.979852063,1.020562223
IPOTAL_spec_0_LB_E,O(C(=O)[C@]1(C[C@@]2(N[C@H]1Cc1ccccc1)C(=O)Nc1c2cccc1)C1(C(=O)c2c(C1=O)cccc2)O)CC,8,0,-9.314556122,78.71699524,-0.30972,-0.01356,-8.427914808,-0.368986584,-4.398450696,8.058928224,1.200306541,0.833120512,2.874068068,1.832368949,1.897638064,13.54629506,14.41671531,-1719.820961,-1719.51737,-1719.841697,8.261136137,0.56425559,3.848440274,4.412695864,2.529841105,0.395281742
IPOYAQ_spec_0_BA_2H,S=C(Nc1cc(Oc2ccccc2)c(NS(=O)(=O)C)cc1)NC(=O)c1c(Cl)cccc1,2,0,-60.38566971,-18.88319206,-0.29405,-0.0194,-8.00151217,-0.52790116,-4.264706665,7.47361101,1.216796199,0.821830312,3.300470706,1.732024364,1.841655215,13.44595048,14.36073246,-2532.903559,-2532.618257,-2532.930537,7.763466843,0.734109149,3.514678847,4.248787996,2.568115071,0.389390651
IPOYIY_spec_0_BA_2H,S=C(Nc1cc(Oc2ccccc2)c(NS(=O)(=O)C)cc1)NC(=O)c1c(cccc1)C,2,0,-43.96966171,0.683860838,-0.29305,-0.01784,-7.97430077,-0.485451376,-4.229876073,7.488849394,1.194566124,0.837124023,3.327682106,1.756043535,1.863073851,13.46996965,14.3821511,-2112.618125,-2112.333852,-2112.643701,7.735466312,0.695958766,3.519753773,4.215712539,2.524641404,0.396095857
IPOYUK_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)c2ccccc2Cl)ccc(S(=O)(=O)N)c1,2,0,-30.10738182,-129.2699585,-0.31452,-0.02734,-8.558529528,-0.743959676,-4.651244602,7.814569852,1.384214151,0.722431568,2.743453348,1.610110075,2.062209925,13.32403619,14.58128717,-4760.926238,-4760.616986,-4760.96,8.415179873,0.918711287,3.748234293,4.66694558,2.905418838,0.344184455
IPOZAR_spec_0_BA_2H,S=C(Nc1ccc(cc1)F)NC(=O)c1occc1,2,0,11.28147793,-139.8803558,-0.296,-0.02105,-8.0545744,-0.57279997,-4.313687185,7.48177443,1.243548392,0.804150451,3.247408476,1.510900392,3.152117278,13.22482651,15.67119452,-1220.735388,-1220.430451,-1220.760543,8.297762682,0.684502767,3.806629958,4.491132724,2.649360901,0.37744952
IPUBAZ_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)c1ccc(C)cc1,2,0,66.17842865,28.12518501,-0.29153,-0.00294,-7.932939442,-0.080001516,-4.006470479,7.852937926,1.022025505,0.978449163,3.369043434,1.707734955,3.18531061,13.42166107,15.70438786,-1321.523367,-1321.234006,-1321.532372,7.873917915,0.245038657,3.814439629,4.059478286,2.160129083,0.462935298
IPUBED_spec_0_BA_2H,S=C(Nc1cc(ccc1)CC)NC(=O)c1c(Br)cccc1,2,0,-30.7782917,-51.10126877,-0.29377,-0.01271,-7.993892978,-0.345856894,-4.169874936,7.648036084,1.136753069,0.879698527,3.308089898,1.606549977,1.920949826,13.32047609,14.44002707,-3775.935914,-3775.648012,-3775.95494,7.834216483,0.517724096,3.658246193,4.17597029,2.383481993,0.41955425
IPUBIH_spec_0_BA_2H,Brc1c(C(=O)NC(=S)N[C@]23C[C@@H]4C[C@H](C2)C[C@H](C3)C4)cccc1,2,0,68.65598297,23.79516792,-0.29585,-0.00149,-8.05049269,-0.040544986,-4.045518838,8.009947704,1.021618572,0.978838901,3.251490186,1.678305314,3.070316147,13.39223143,15.58939339,-3855.809938,-3855.516022,-3855.817758,7.997865842,0.212793148,3.892536347,4.105329495,2.164877699,0.461919858
IPUCEE_spec_0_BA_2H,S=C(N[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NC(=O)c1ccc(Br)cc1,2,0,68.3140564,24.52291298,-0.29711,-0.01515,-8.084779054,-0.41225271,-4.248515882,7.672526344,1.176267528,0.850146736,3.217203822,1.68456177,3.04278028,13.39848788,15.56185753,-3855.816513,-3855.521873,-3855.838416,8.017566896,0.596011294,3.710777801,4.306789095,2.49926475,0.400117675
IPUCII_spec_0_BA_2H,N([C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)C(=S)NC(=O)c1c(F)cccc1,2,0,69.0144577,24.41569519,-0.2912,-0.0126,-7.92395968,-0.34286364,-4.13341166,7.58109604,1.126822023,0.887451594,3.378023196,1.685824466,3.20055271,13.39975058,15.71962996,-1381.455453,-1381.166272,-1381.472557,7.869019863,0.465423786,3.701798039,4.167221825,2.345581465,0.426333519
IPUCUU_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)C(C)(C)C,2,0,49.89023209,48.30531693,-0.29238,0.02592,-7.956069132,0.705319488,-3.625374822,8.66138862,0.758731837,1.317988716,3.345913744,1.689747041,3.160563038,13.40367316,15.67964028,-1208.420997,-1208.129252,-1208.402266,7.938789893,-0.509696733,4.224243313,3.71454658,1.633174899,0.612304292
IPUDAB_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)CCCCCC,2,0,51.77871323,44.0693779,-0.29316,0.02307,-7.977294024,0.627766998,-3.674763513,8.605061022,0.784647944,1.274456918,3.324688852,1.740315492,3.141524165,13.45424161,15.66060141,-1287.052241,-1286.759749,-1287.03613,7.959116809,-0.438402865,4.198759837,3.760356972,1.683864415,0.593872043
IPUYAW_spec_0_LB_E,FC(F)(F)[C@H]1[C@@]2(c3c(cccc3)N(C2=O)C(=O)OC(C)(C)C)[C@H](NC1(C(=O)OCC)C(=O)OCC)c1ccccc1O,8,0,9.690450668,105.2031631,-0.30222,0.03332,-8.223829308,0.906683848,-3.65857273,9.130513156,0.73299026,1.364274609,3.078153568,1.876917439,1.961643035,13.59084355,14.48072028,-2134.834223,-2134.54165,-2134.809269,7.961320932,-0.679033276,4.320177104,3.641143828,1.534419546,0.65171224
IQEVOQ_spec_1_LB_C,N12[C]N(N=C1COC[C@@H]2Cc1ccccc1)c1c(cc(cc1C)C)C,7,0,-2.284309864,15.09582996,-0.42375,-0.11493,-11.53083075,-3.127406202,-7.329118476,8.403424548,3.196076631,0.312883612,-0.228847874,2.259811084,1.685623287,13.9737372,14.20470053,-1053.98019,-1053.558319,-1054.105295,11.47970053,3.404282197,4.037709166,7.441991363,6.858249711,0.145809797
IQEYIO_spec_0_LB_E,O=C(OCC1)[C@]21N[C@H](c3ccc(Br)cc3)[C@H]([N+]([O-])=O)[C@H]2c4ccccc4,8,0,-25.37587738,24.22360229,-0.32258,-0.00508,-8.777853412,-0.138233912,-4.458043662,8.6396195,1.150175265,0.869432712,2.524129464,1.674931266,1.737899906,13.38885738,14.25697715,-3718.845637,-3718.525522,-3718.849434,8.710777311,0.103321686,4.303727813,4.407049498,2.256425839,0.443178758
IQEYIP_spec_0_BA_2H,S=C(Nc1ccccc1c1nc2c(cc1)cccc2)Nc1ccc(cc1)OC,2,0,-44.71516418,23.21147156,-0.27694,-0.01963,-7.535925116,-0.534159782,-4.035042449,7.001765334,1.162675896,0.860084916,3.76605776,1.718055673,1.897085656,13.43198179,14.4161629,-1525.60947,-1525.338364,-1525.637431,7.377173808,0.760857956,3.308157926,4.069015882,2.502433471,0.399611023
IQIVIN_spec_0_LB_E,N1[C@@H](c2cc3ccccc3cc2)[C@@]2([C@H]([C@]1(C(=O)OC)C)CCC2=O)[S@@](=O)c1ccc(cc1)C,8,0,-17.50986862,70.61699677,-0.28032,0.0176,-7.627899648,0.47892064,-3.574489504,8.106820288,0.788038637,1.268973314,3.674083228,1.794856005,1.972203363,13.50878212,14.49128061,-1799.039036,-1798.764066,-1799.030221,7.482318658,-0.239868491,3.861093574,3.621225084,1.698129151,0.58888336
IQOROV_spec_0_BB,O=C(OCC)c1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)n(C(OC(C)(C)C)=O)c5ccccc51,4,0,-12.42775536,91.53064728,-0.254,0.02119,-6.9116956,0.576609566,-3.167543017,7.488305166,0.669933219,1.492686095,4.390287276,1.882472793,2.121036699,13.59639891,14.64011394,-2067.383587,-2067.144275,-2067.371868,6.512014557,-0.318890397,3.415452477,3.09656208,1.403722754,0.712391387
IQOSIQ_spec_0_BB,CC(O1)(C)CC(C#N)=C1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-62.73972321,44.09438324,-0.25463,0.00828,-6.928838782,0.225310392,-3.351764195,7.154149174,0.785161376,1.273623526,4.373144094,1.738897932,2.576324151,13.45282405,15.0954014,-1492.622489,-1492.37967,-1492.622462,6.607444937,-0.000734708,3.304089822,3.303355114,1.651310285,0.605579708
IQUJAH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,2,0,-32.67614365,-34.83013153,-0.30565,-0.01089,-8.31716441,-0.296332146,-4.306748278,8.020832264,1.156244148,0.864869242,2.984818466,1.64005296,2.617255735,13.35397908,15.13633298,-1390.922082,-1390.617732,-1390.937674,8.28178959,0.424280149,3.928754721,4.353034869,2.411567268,0.414668093
IQUVIC_spec_0_BB,O=C(OC(C)(C)C)N=P(c1ccccc1)(c2ccccc2)c3ccccc3,4,0,-10.98419285,19.79133797,-0.31156,0.01704,-8.477983784,0.463682256,-4.007150764,8.94166604,0.897889564,1.113722712,2.823999092,1.73373754,2.051678488,13.44766365,14.57075573,-1437.540124,-1437.239778,-1437.529998,8.172835144,-0.275542636,4.22418889,3.948646254,1.845538593,0.541847244
IQUZIG_spec_0_BA_2H,c1(cc2c(=O)n(cnc2cc1)C)Nc1c(cc(c(c1)NC(=O)NCCC(C)(C)C)F)C,2,0,16.38488388,53.21232986,-0.25788,0.02085,-7.017275832,0.56735769,-3.224959071,7.584633522,0.685620537,1.45853274,4.284707044,1.787726952,2.059870485,13.50165307,14.57894773,-1417.509909,-1417.26016,-1417.495762,6.796019938,-0.384959676,3.590489807,3.205530131,1.430922238,0.698849996
IQUZOM_spec_0_BA_2H,c1c(c(F)cc(c1Nc1c(c2c(=O)n(cnc2cc1)C)F)C)NC(=O)NCCC(C)(C)C,2,0,16.38098907,52.93847275,-0.26647,0.00698,-7.251021758,0.189935572,-3.530543093,7.44095733,0.837575999,1.193921509,4.050961118,1.793466921,2.01562824,13.50739304,14.53470549,-1516.749859,-1516.49141,-1516.749317,7.032759119,-0.014748579,3.523753849,3.50900527,1.747159211,0.572357684
IRAGEO_spec_0_BA_PA,c12ccc3ccccc3c1-c1c(ccc3c1cccc3)OP(=O)(NCc1ccc(cc1)Cl)O2,3,0,-67.65648651,33.03809357,-0.29354,-0.00918,-7.987634356,-0.249800652,-4.118717504,7.737833704,1.096161699,0.912274166,3.31434852,1.750297818,1.847244225,13.46422393,14.36632147,-2122.47883,-2122.193311,-2122.496364,7.769371717,0.477124688,3.646123514,4.123248202,2.331404253,0.428926043
IRAGIS_spec_0_BA_PA,c12ccc3c(cccc3)c1-c1c3ccccc3ccc1OP(=O)(NCc1ccc(cc1)OC)O2,3,0,-54.24677658,49.82144928,-0.28964,-0.00489,-7.881509896,-0.133063746,-4.007286821,7.74844615,1.036230191,0.965036542,3.42047298,1.778112294,1.875235071,13.49203841,14.39431232,-1777.402054,-1777.120499,-1777.415203,7.661505727,0.357802699,3.651851514,4.009654213,2.20125693,0.454285907
IRAKUI_spec_1_BA_PA,S=P1(NC[C@H]2[NH2+]CCC2)Oc3c(c4c(O1)cccc4)cccc3,3,1,1.660320401,1.58676374,-0.41964,-0.09099,-11.4189919,-2.475965286,-6.947478591,8.94302661,2.698608697,0.37056132,-0.11700902,1.773769241,1.63006233,13.48769536,14.14913958,-1659.294623,-1658.880873,-1659.39176,11.25871675,2.643233762,4.307741494,6.950975256,5.608049726,0.178315109
IRIPUV_spec_0_LB_E,N1=C([C@H]2[C@H]([C@@H]3C(=O)N[C@H]2C3)O1)c1ccccc1,8,0,5.872485638,-69.72555542,-0.30875,0.00166,-8.40151975,0.045170924,-4.178174413,8.446690674,1.033371654,0.967706049,2.900463126,1.518214026,1.659374606,13.23214014,14.17845185,-762.54631,-762.240252,-762.548899,8.328266661,0.070450315,4.128908173,4.199358488,2.135505437,0.468273216
IROMIM_spec_0_LB_E,C1(=O)[C@H]([C@@H]([C@@H](COC(=O)C(C)(C)C)N1)Cc1ccc(cc1)OC)C1(C)OCCO1,8,0,25.56324387,18.60609818,-0.29997,0.04382,-8.162603658,1.192403548,-3.485100055,9.355007206,0.649166918,1.54043586,3.139379218,1.795718066,1.897122099,13.50964418,14.41619935,-1363.233092,-1362.936953,-1363.193795,8.058356785,-1.069326386,4.563841585,3.494515199,1.337868137,0.747457819
IROYUK_spec_0_LB_E,O=C1Nc2ccccc2[C@]13[C@@H]([C@H]([C@@H](c4ccccc4)N3)[N+]([O-])=O)c5ccc(OC)cc5,8,0,-36.39992905,43.43524551,-0.30115,0.00783,-8.19471311,0.213065262,-3.990823924,8.407778372,0.947139356,1.055810841,3.107269766,1.742422901,1.840994627,13.45634902,14.36007187,-1392.331678,-1392.03602,-1392.323433,8.045268101,-0.224357993,4.134813047,3.910455054,1.849135445,0.540793268
ISAFUF_spec_0_LB,[n+]1(cccc(c1)/C(=C(\Br)/C(O)(C)C)/Br)[O-],6,0,23.57082748,-102.4938889,-0.29925,-0.00072,-8.14301145,-0.019592208,-4.081301829,8.123419242,1.025247136,0.975374586,3.158971426,1.467063964,2.29618324,13.18099008,14.81526049,-5741.250522,-5740.954355,-5741.255137,8.059118704,0.125580611,3.966769046,4.092349657,2.11095296,0.473719699
ISAFUG_spec_0_BA_1H,OC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[C@@H]1OC(O[C@H]1C(O)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C,1,0,83.66843414,129.6207123,-0.2964,0.04332,-8.06545896,1.178797848,-3.443330556,9.244256808,0.641291429,1.559353446,3.236523916,2.243346662,2.294572752,13.95727278,14.81365,-2915.757393,-2915.475593,-2915.730325,7.66817252,-0.736558175,4.202365348,3.465807172,1.429173616,0.699705053
ISEQIJ_spec_0_BA_2H,Clc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,2,0,35.44090652,-30.72400856,-0.29719,-0.00341,-8.086955966,-0.092790874,-4.08987342,7.994165092,1.0462046,0.95583598,3.21502691,1.607460541,1.852509147,13.32138666,14.37158639,-1586.950842,-1586.65714,-1586.960847,7.992042603,0.272250057,3.859896273,4.13214633,2.2117995,0.452120547
ISIZEP_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)CP(c4ccccc4)(c5ccccc5)=Nc6c(C)cc(C)cc6C)c(C)cc(C)c1,4,0,37.55102921,121.7693329,-0.24485,0.02192,-6.66271129,0.596473888,-3.033118701,7.259185178,0.633666784,1.578116488,4.639271586,1.968920819,2.07848079,13.68284693,14.59755804,-2457.387979,-2457.154075,-2457.371901,6.364855306,-0.437504889,3.401180097,2.963675208,1.291224,0.774458963
ISOXIY_spec_1_LB_C,C12=NN([C]N1CCC2)c1ccccc1,7,0,-2.819075108,-123.6584549,-0.4565,-0.13702,-12.4220041,-3.728506028,-8.075255064,8.693498072,3.750489378,0.266631871,-1.120021224,2.297930171,1.378821814,14.01185629,13.89789906,-590.426703,-589.971012,-590.567706,12.39999008,3.836889034,4.281550522,8.118439556,7.696868283,0.129922972
ISOXOE_spec_1_LB_C,N1=C2N([C]N1c1c(F)c(c(c(c1F)F)F)F)CCC2,7,0,4.807505131,-147.8291626,-0.46958,-0.14729,-12.77792921,-4.007967106,-8.392948159,8.769962106,4.016070876,0.24899959,-1.475946336,2.496982404,1.35093092,14.21090852,13.87000817,-1086.645384,-1086.172542,-1086.796325,12.8666928,4.107315927,4.379688436,8.487004363,8.223101268,0.12160862
ISUZAA_spec_0_BA_2H,ClCCNC(=O)NC(c1cccc(c1)C(NC(=O)NCCCl)(C)C)(C)C,2,0,38.67072296,30.67684364,-0.31349,0.05075,-8.530501786,1.38097855,-3.574761618,9.911480336,0.644652473,1.551223398,2.77148109,1.7517676,1.924807383,13.46569371,14.44388463,-1992.802938,-1992.487039,-1992.760847,8.596054048,-1.145355037,4.870704543,3.725349505,1.424663395,0.701920189
ITALAS_spec_0_LB_E,O(C)C(=O)[C@@H]1N[C@@H]([C@@H]2[C@H]1[C@@H]1N([C@H](C2=O)C[C@H]1C#N)Cc1ccccc1)c1ccccc1,8,0,-17.7742691,77.95614624,-0.31666,0.02915,-8.616761924,0.79321231,-3.911774807,9.409974234,0.813072478,1.229902655,2.685220952,1.76955077,1.930658743,13.48347689,14.44973599,-1357.69006,-1357.379243,-1357.66736,8.457765714,-0.61769878,4.537732247,3.920033467,1.693209465,0.590594383
ITALEW_spec_0_LB_E,FC(F)(F)c1cc([C@H]2N[C@@H](C(=O)OC)[C@H]3[C@@H]2C(=O)[C@H]2N([C@@H]3[C@@H](C#N)C2)Cc2ccccc2)cc(c1)C(F)(F)F,8,0,-18.36607552,79.10283661,-0.33114,0.01288,-9.010782996,0.350482832,-4.330150082,9.361265828,1.001477796,0.998524385,2.29119988,1.818255233,1.878756623,13.53218135,14.39783387,-2031.896396,-2031.574038,-2031.888261,8.771812481,-0.221364739,4.49658861,4.275223871,2.032378402,0.492034357
ITALIA_spec_0_LB_E,N1[C@@H]([C@@H]2[C@@H]([C@@H]3N([C@H](C2=O)C[C@H]3C#N)C)[C@@H]1C(=O)OC)c1ccc(Br)cc1,8,0,25.98719215,30.88446999,-0.31631,0.02129,-8.607237934,0.579330706,-4.013953614,9.18656864,0.876922834,1.140351193,2.694744942,1.688515072,1.765407303,13.40244119,14.28448455,-3700.246999,-3699.933911,-3700.232452,8.519562803,-0.395844236,4.457703519,4.061859284,1.850583015,0.540370246
ITEQED_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(C)ccc1,4,0,-63.72229767,45.72634506,-0.26188,0.02051,-7.126121432,0.558105814,-3.284007809,7.684227246,0.701743126,1.425022866,4.175861444,1.735960785,1.994932278,13.4498869,14.51400952,-1401.358319,-1401.10963,-1401.344881,6.767175855,-0.365666793,3.566421324,3.200754531,1.43628986,0.696238293
ITIREI_spec_0_LB_E,O=C1/C(=C/c2ccc(cc2)C)/C[C@@H](N1)CC,8,0,-15.01786232,-26.52862167,-0.2944,0.00423,-8.01103616,0.115104222,-3.947965969,8.126140382,0.959030644,1.042719548,3.290946716,1.562957405,1.757584378,13.27688352,14.27666162,-673.749794,-673.460365,-673.750671,7.875768291,0.023864398,3.925951946,3.949816344,1.986912902,0.503293324
ITIXAK_spec_0_BB,O=C1c2c(c(c3N=P(Cc4ccccc4)(Cc5ccccc5)Cc6ccccc6)n1c(cccc7)c7c3=O)cccc2[N+]([O-])=O,4,0,-18.45997047,100.1822357,-0.26632,-0.04495,-7.246940048,-1.22315243,-4.235046239,6.023787618,1.488732487,0.671712352,4.055042828,1.89970225,2.075270033,13.61362836,14.59434728,-2233.333649,-2233.084598,-2233.389899,6.777026381,1.53064125,2.623192565,4.153833816,3.288804565,0.30406185
ITIXEO_spec_0_BB,O=C1c2c(c(c3N=P(C4CCCCC4)(C5CCCCC5)C6CCCCC6)n1c7ccccc7c3=O)ccc([N+]([O-])=O)c2,4,0,55.76192856,104.0220184,-0.26268,-0.04985,-7.147890552,-1.35648829,-4.252189421,5.791402262,1.561030822,0.640602342,4.154092324,1.947824449,2.138614652,13.66175056,14.6576919,-2126.325171,-2126.079523,-2126.384571,6.684425987,1.61635716,2.534034414,4.150391574,3.398878508,0.294214694
ITIZAM_spec_0_BA_2H,[C@H](CCc1ccccc1)(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1,2,0,-56.96717834,52.40802765,-0.29429,0.02214,-8.008042906,0.602460396,-3.702791255,8.610503302,0.796159214,1.256030179,3.29393997,1.813081954,2.030864651,13.52700807,14.5499419,-2158.139503,-2157.852427,-2158.127969,7.811739866,-0.313856288,4.062798077,3.748941789,1.729665648,0.578146419
ITIZEQ_spec_0_BA_2H,[C@H](c1ccccc1)(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1,2,0,-61.09416199,34.04859543,-0.29365,0.02429,-7.99062761,0.660964906,-3.664831352,8.651592516,0.776214831,1.288303135,3.311355266,1.769926028,2.011333773,13.48385214,14.53041102,-2079.503054,-2079.216262,-2079.489253,7.804011829,-0.375544531,4.08977818,3.714233649,1.686586777,0.592913459
ITIZIU_spec_0_BA_2H,P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H](NC(=S)Nc1ccccc1)C(C)(C)C,2,0,-8.564055443,24.15255737,-0.29287,0.02279,-7.969402718,0.620147806,-3.674627456,8.589550524,0.786006608,1.272253935,3.332580158,1.784790912,2.011978003,13.49871703,14.53105525,-2005.722741,-2005.436858,-2005.710073,7.779276666,-0.344714015,4.061995341,3.717281326,1.700910426,0.587920436
ITOWUK_spec_0_BA_2H,S=C(Nc1n(nc(c1)C#N)c1c(cc(cc1Cl)C(F)(F)F)Cl)NC(=O)c1ccccc1,2,0,-69.35146332,-93.75804138,-0.31983,-0.03451,-8.703022062,-0.939065414,-4.821043738,7.763956648,1.496818167,0.668083821,2.598960814,1.680059432,1.822056592,13.39398555,14.34113384,-2697.253148,-2696.942276,-2697.2944,8.459262341,1.122524673,3.668368834,4.790893507,3.128455948,0.319646502
IVILOP_spec_0_LB_E,O=C(OCC)C(N1)(C(OCC)=O)C[C@@](c2c([N+]([O-])=O)cccc2)(C(OC)=O)[C@H]1c3ccc(Br)cc3,8,0,-8.701230049,70.50261688,-0.31908,-0.02464,-8.682613512,-0.670488896,-4.676551204,8.012124616,1.364814716,0.732700189,2.619369364,1.81314205,1.853828498,13.52706816,14.37290574,-4215.155842,-4214.843598,-4215.183039,8.496596382,0.740068446,3.878263968,4.618332414,2.749812089,0.363661213
IVIMAC_spec_0_LB_E,s1c([C@@H]2N/C(=N\S(=O)(=O)c3ccc(cc3)OC)/C[C@@]2(O[Si](C)(C(C)(C)C)C)C(=O)OC(C)(C)C)ccc1,8,0,41.69080734,87.3444519,-0.30743,0.02853,-8.365600702,0.776341242,-3.79462973,9.141941944,0.787535891,1.269783398,2.936382174,1.891330347,1.961572138,13.60525646,14.48064938,-2660.59875,-2660.298937,-2660.578713,8.158331468,-0.545234822,4.351783145,3.806548323,1.664812981,0.60066807
IWEXUF_spec_0_BA_2H,O=C(NCCCCCCCC)NCCN(CC)c1ccc(/N=N/c2ccc([N+]([O-])=O)cc2)cc1,2,0,17.96759987,57.97135162,-0.27485,-0.0488,-7.47905329,-1.32791632,-4.403484805,6.15113697,1.576186526,0.634442677,3.822929586,1.885768901,2.138124986,13.59969502,14.65720223,-1528.507735,-1528.245038,-1528.56363,7.148353146,1.520981203,2.813685971,4.334667174,3.338919073,0.299498124
IXAFAQ_spec_0_LB_E,Brc1ccccc1[C@H]2N[C@@H](C(OC)=O)[C@@]([C@@H]2[N+]([O-])=O)(c3ccccc3)C(F)(F)F,8,0,-41.1509285,7.762816429,-0.33214,-0.01091,-9.037994396,-0.296876374,-4.667435385,8.741118022,1.246119376,0.802491334,2.26398848,1.698045986,1.793645224,13.4119721,14.31272247,-4017.823428,-4017.484466,-4017.834367,9.223630567,0.297665505,4.462982531,4.760648036,2.5390834,0.393842912
IXOLOW_spec_1_LB_C,N1([C]N([C@H]2[C@@H]1c1cccc3cccc2c13)c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C,7,0,45.24092865,116.1578445,-0.39717,-0.09576,-10.80755174,-2.605763664,-6.706657701,8.201788074,2.74203973,0.364692017,0.494431138,2.217576507,1.922603487,13.93150262,14.44168073,-1545.240329,-1544.851926,-1545.351427,10.56898939,3.023132117,3.772928638,6.796060756,6.120768006,0.16337819
IYADIV_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(/C=C(C)/Nc3c(C(C)C)cccc3C(C)C)c4ccccc4)c(C(C)C)ccc1,4,0,60.99684143,120.8038712,-0.26549,0.02292,-7.224354586,0.623685288,-3.300334649,7.848039874,0.693944537,1.441037355,4.07762829,1.970226296,2.123527306,13.68415241,14.64260455,-1966.627811,-1966.37999,-1966.615455,6.743556359,-0.336224058,3.539890209,3.203666151,1.449688578,0.689803324
IYILEH_spec_2_LB_C,N1([C]N(C(=C1C)C)c1c(cccc1)C(C)C)c1c(C(C)C)cccc1,7,0,9.346019745,61.43045425,-0.44045,-0.09291,-11.98526113,-2.528211174,-7.256736152,9.457049956,2.784177932,0.359172447,-0.683278254,,,,,-1003.280308,,-1003.385601,,,,,,
IYOCEF_spec_0_LB_E,c1(ccc(cc1)[C@@H]1[C@@]2([C@H]([C@H](C(=O)OC)N1)c1ccccc1)C(=O)c1ccccc1OC2)Cl,8,0,-27.90616035,59.97784805,-0.30772,-0.00618,-8.373492008,-0.168166452,-4.27082923,8.205325556,1.111472189,0.899707622,2.928490868,1.766958307,1.859977926,13.48088442,14.37905517,-1819.941404,-1819.640354,-1819.95615,8.19199197,0.401259304,3.895366333,4.296625637,2.369609209,0.422010514
IYOGUZ_spec_0_BB,c1cnc2c(c1[C@@]([C@@H]1C[C@H]3[C@H](C[N@@]1CC3)C=C)(O)C(F)(F)F)cc(OC)cc2,4,0,27.98834991,46.73781586,-0.29387,0.00238,-7.996614118,0.064763132,-3.965925493,8.06137725,0.975550736,1.025062012,3.305368758,1.735544029,1.867616647,13.44947014,14.38669389,-1373.626376,-1373.338579,-1373.630328,7.831359286,0.107539453,3.861909916,3.969449369,2.039991693,0.490198075
IZAMIF_spec_0_BA_2H,c1ccccc1C(=O)NC(=S)Nc1ccccc1Cl,2,0,-46.25746536,-122.8983612,-0.30066,-0.01597,-8.181379524,-0.434566058,-4.307972791,7.746813466,1.197823444,0.834847577,3.120603352,1.544063506,2.10295618,13.25798962,14.62203343,-1583.301116,-1583.003784,-1583.322017,8.090819985,0.568745471,3.761037257,4.329782728,2.492267052,0.401241111
IZIREQ_spec_0_LB_E,c1(ccc2c(c1)[C@H]1[C@@H](C(=O)O2)[C@H](c2c(ccc(c2)Br)OC(=O)c2ccccc2)N[C@@]1(C(=O)OC)C)Br,8,0,-25.39676094,55.11723328,-0.31581,0.00184,-8.593632234,0.050068976,-4.271781629,8.64370121,1.055573176,0.947352606,2.708350642,1.786362098,1.845938616,13.50028821,14.36501586,-6696.16249,-6695.851943,-6696.167066,8.450418636,0.124519366,4.162949635,4.287469001,2.207856454,0.452927996
IZIRIU_spec_1_LB_E,c1(cc([C@H]2[C@H]3[C@H](c4c(ccc(c4)Br)OC3=S)C(C(=O)OC)(C(=O)OC)N2)c(cc1)OC(=O)c1ccccc1)Br,8,0,-24.85040474,55.11323929,-0.31238,-0.00723,-8.500297132,-0.196738422,-4.348517777,8.30355871,1.138644738,0.878237054,2.801685744,1.814402449,2.641392607,13.52832856,15.16046985,-7207.679957,-7207.374841,-7207.699127,8.302633522,0.521642538,3.890495492,4.41213803,2.501861529,0.399702377
JACZEV_spec_1_BA_2H,O1[C@@](CCc2cc(cc(NC(=O)Nc3ccc(cc3)Cl)c12)C(C)(C)C)(c1ccccc1)C(=O)Nc1ncccc1,2,0,3.081647158,86.28387451,-0.29508,0.02898,-8.029539912,0.788586372,-3.62047677,8.818126284,0.743233405,1.345472356,3.272442964,1.866793792,1.942680483,13.58071991,14.46175773,-2143.104242,-2142.814943,-2143.082527,7.872230809,-0.590895551,4.23156318,3.640667629,1.566142371,0.638511555
JAFCIC_spec_0_LB_E,N1C(=O)[C@H](C[C@H]1Cc1ccc(cc1)Cl)C,8,0,12.12226868,-62.67644501,-0.32517,0.03192,-8.848330938,0.868587888,-3.989871525,9.716918826,0.81914211,1.220789393,2.453651938,1.509255483,1.602224969,13.2231816,14.12130222,-1055.955195,-1055.629583,-1055.925452,8.860358377,-0.80934867,4.834853524,4.025504853,1.675820089,0.596722767
JAFCOI_spec_0_LB_E,N1C(=O)[C@@H](C[C@H]1Cc1ccc(cc1)Cl)C,8,0,12.07862091,-62.6118927,-0.32328,0.03293,-8.796901392,0.896071402,-3.950414995,9.692972794,0.805004768,1.242228667,2.505081484,1.510649093,1.594800966,13.22457521,14.11387821,-1055.955904,-1055.632933,-1055.9251,8.788493069,-0.838219966,4.813356517,3.975136552,1.641444027,0.609219677
JAFKAD_spec_0_LB_E,N1C(=O)C[C@@H]([C@H]1c1ccccc1)c1ccccc1,8,0,-35.78614426,-26.28208542,-0.32518,0.03855,-8.848603052,1.04899947,-3.899801791,9.897602522,0.768289794,1.301592196,2.453379824,1.554435127,1.642995674,13.26836124,14.16207292,-748.760074,-748.437244,-748.723662,8.784656262,-0.990821497,4.887738879,3.896917383,1.553475489,0.643717913
JAGTEQ_spec_0_BA_1H,[C@@]1(O)(C[C@@H](CC[C@H]1C(C)C)C)Cc1c(O)c(c2c(cccc2)c1)c1c(c(C[C@]2(O)C[C@@H](CC[C@H]2C(C)C)C)cc2c1cccc2)O,1,0,68.94202423,121.8913193,-0.25927,0.02622,-7.055099678,0.713482908,-3.170808385,7.768582586,0.647095252,1.545367543,4.246883198,2.009815571,2.087779168,13.72374169,14.60685641,-1934.083281,-1933.835806,-1934.065381,6.734141215,-0.48708406,3.610612638,3.123528578,1.351076916,0.740150311
JAHMOX_spec_0_BA_2H,c1ccccc1CNC(=O)NCc1cnccc1,2,0,-27.09792709,-71.68014526,-0.32376,0.03074,-8.809962864,0.836478436,-3.986742214,9.6464413,0.823833007,1.213838232,2.492020012,1.555509315,1.668641375,13.26943543,14.18771862,-782.049733,-781.727148,-782.018312,8.777989469,-0.855009399,4.816499434,3.961490035,1.629129569,0.613824719
JAPFAI_spec_0_BA_1H,c1(c2c(ccc3cc(ccc23)C(=O)O)C(=O)O)c(ccc2c1ccc(C(=O)O)c2)C(=O)O,1,0,-78.19428253,13.02395916,-0.31358,-0.03191,-8.532950812,-0.868315774,-4.700633293,7.664635038,1.441422406,0.693759162,2.769032064,1.710554917,1.765453261,13.42448103,14.28453051,-1524.958456,-1524.651771,-1524.995938,8.345328209,1.019937695,3.662695257,4.682632952,2.993294531,0.334080055
JARQID_spec_0_LB,P(=O)(n1c2ccccc2nc1/N=C(/OCC)\CC)(N(C)C)N(C)C,6,0,43.01176071,10.28240871,-0.28086,0.03275,-7.642593804,0.89117335,-3.375710227,8.533767154,0.66766642,1.497753922,3.659389072,1.71887396,1.891712616,13.43280007,14.41078986,-1391.08115,-1390.807723,-1391.058463,7.440331468,-0.617345032,4.02883825,3.411493218,1.444372454,0.692342198
JAXGOF_spec_0_BA_2H,n1(n(c(c(c1=O)NC(=S)NC(=O)c1ccccc1)C)C)c1ccccc1,2,0,-54.01171494,-33.90738678,-0.28805,-0.01018,-7.83824377,-0.277012052,-4.057627911,7.561231718,1.088734275,0.918497767,3.463739106,1.684630943,1.857020108,13.39855706,14.37609735,-1502.568183,-1502.287298,-1502.583931,7.643274089,0.428525127,3.607374481,4.035899608,2.257664921,0.442935526
JECLAH_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1N[C@@H]([C@@]([C@H]1[C@H](O)c1ccc(Cl)cc1)(C(F)(F)F)C)C(=O)OC,8,0,-12.45492363,40.66636276,-0.31298,0.02608,-8.516623972,0.709673312,-3.90347533,9.226297284,0.825744022,1.211029052,2.785358904,1.724938707,1.787834383,13.43886482,14.30691163,-4426.7913,-4426.483442,-4426.772874,8.377247181,-0.501397256,4.439322219,3.937924962,1.746578897,0.572547854
JEDKUZ_spec_1_BA_2H,O=C(Nc1c[n+]([O-])ccc1)Nc1ccc[n+]([O-])c1,2,0,-9.494650841,-133.9064789,-0.29738,0.00545,-8.092126132,0.14830213,-3.971912001,8.240428262,0.957236957,1.044673414,3.209856744,1.497140666,2.276765557,13.21106678,14.7958428,-869.795326,-869.499078,-869.776898,8.061322827,-0.501451679,4.281387253,3.779935574,1.668607872,0.599301979
JEDRUG_spec_0_BA_2H,O=C(Nc1c(F)cccc1F)Nc1ccnc(Cl)c1,2,0,2.243353605,-144.7031097,-0.3264,0.01842,-8.88180096,0.501233988,-4.190283486,9.383034948,0.935650128,1.068775572,2.420181916,1.48241663,1.612409502,13.19634274,14.13148675,-1361.538083,-1361.213924,-1361.521317,8.820820213,-0.456226332,4.638523272,4.18229694,1.88547159,0.53037129
JEDSAN_spec_0_BA_2H,Clc1cc(NC(=O)Nc2c(F)cc(F)cc2F)ccn1,2,0,2.570446491,-146.5358582,-0.32842,0.01758,-8.936767988,0.478376412,-4.229195788,9.4151444,0.949857817,1.052789146,2.365214888,1.48379166,1.595553207,13.19771777,14.11463045,-1460.790948,-1460.464168,-1460.775469,8.892141292,-0.421205261,4.656673276,4.235468016,1.9261808,0.519162064
JEDSER_spec_0_BA_2H,Clc1cc(NC(=O)Nc2c(F)cccc2)ccn1,2,0,1.821632624,-141.3271484,-0.31214,0.01601,-8.493766396,0.435654514,-4.029055941,8.92942091,0.908977858,1.100136809,2.80821648,1.482659073,1.666554615,13.19658519,14.18563186,-1262.289694,-1261.979812,-1262.276081,8.432323055,-0.370428788,4.401375922,4.030947133,1.845847194,0.541756654
JEDSIV_spec_0_BA_2H,Clc1cc(NC(=O)Nc2c(F)c(F)ccc2)ccn1,2,0,1.906755686,-143.9940186,-0.31961,0.01172,-8.697035554,0.318917608,-4.189058973,9.015953162,0.973175812,1.027563558,2.604947322,1.48645469,1.652233424,13.2003808,14.17131067,-1361.537692,-1361.220306,-1361.52826,8.6365174,-0.256657925,4.446587662,4.189929738,1.97404308,0.506574558
JEDSOB_spec_0_BA_2H,Clc1cc(NC(=O)Nc2c(F)c(F)c(F)cc2)ccn1,2,0,2.14597249,-145.9421997,-0.31954,0.01068,-8.695130756,0.290617752,-4.202256502,8.985748508,0.982609278,1.017698512,2.60685212,1.488062365,1.627322286,13.20198848,14.14639953,-1460.783971,-1460.465839,-1460.775786,8.656817105,-0.222725309,4.439771207,4.217045898,2.002746907,0.499314215
JEDSUH_spec_0_BA_2H,Clc1nccc(NC(=O)Nc2c(F)c(F)c(c(c2)F)F)c1,2,0,2.684457779,-147.4552917,-0.32499,0.00595,-8.843432886,0.16190783,-4.340762528,9.005340716,1.046169152,0.955868368,2.45854999,1.491624736,1.617281676,13.20555085,14.13635892,-1560.030147,-1559.706389,-1560.026438,8.809908441,-0.100927083,4.455417762,4.354490679,2.127924932,0.46994139
JEDTAO_spec_0_BA_2H,O=C(Nc1cccc(F)c1)Nc1cc(Cl)ncc1,2,0,1.559518337,-140.7922821,-0.31423,0.01487,-8.550638222,0.404633518,-4.073002352,8.95527174,0.926233655,1.079641183,2.751344654,1.482752987,1.677827934,13.1966791,14.19690518,-1262.28994,-1261.977769,-1262.277653,8.49460995,-0.334346472,4.414478211,4.080131739,1.885554103,0.530348081
JEDTES_spec_0_BA_2H,Clc1cc(ccn1)NC(=O)Nc1ccc(F)c(F)c1,2,0,2.375972748,-143.526062,-0.31374,0.01349,-8.537304636,0.367081786,-4.085111425,8.904386422,0.937073851,1.06715175,2.76467824,1.484277861,1.644437025,13.19820398,14.16351427,-1361.536961,-1361.224401,-1361.526181,8.505195184,-0.293338892,4.399267038,4.105928146,1.916074404,0.521900401
JEDTIW_spec_0_BA_2H,O=C(Nc1c(c(F)cc(c1F)F)F)Nc1cc(ncc1)Cl,2,0,2.788836479,-147.9878082,-0.33704,0.00827,-9.171330256,0.225038278,-4.473145989,9.396368534,1.064721704,0.939212562,2.13065262,1.487932844,1.587790137,13.20185896,14.10686738,-1560.029997,-1559.6828,-1560.022699,9.447716446,-0.198588797,4.823152622,4.624563824,2.217075868,0.451044556
JEHFAE_spec_1_BA_2H,c1(cc(c(cc1NC(=O)Nc1ccccc1)Cl)Cl)NC(=O)Nc1ccccc1,2,0,-58.38712311,-31.10097313,-0.29627,0.02255,-8.061921478,0.61361707,-3.724152204,8.675538548,0.799334218,1.251041151,3.240061398,1.675990763,1.780017032,13.38991688,14.29909428,-2061.730431,-2061.439704,-2061.687212,7.911088688,-1.176049497,4.543569092,3.367519596,1.247938349,0.801321636
JEHFIM_spec_0_BA_2H,O=C(Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1,2,0,-51.67604065,36.79445648,-0.28846,-0.00872,-7.849400444,-0.237283408,-4.043341926,7.612117036,1.073854609,0.931224759,3.452582432,1.779387206,1.886679015,13.49331332,14.40575626,-1486.925194,-1486.644881,-1486.939774,7.627709168,0.396742212,3.615483478,4.01222569,2.226252047,0.449185438
JEKHOZ_spec_0_LB,[C@H]1(c2ccccc2)CC(=O)C[C@](O)(C1)c1[n+]([O-])cccc1,6,0,-0.694501996,-15.12946796,-0.31611,-0.00377,-8.601795654,-0.102586978,-4.352191316,8.499208676,1.114313695,0.897413362,2.700187222,1.624302304,2.041605552,13.33822842,14.5606828,-938.459337,-938.147249,-938.465353,8.492351403,0.163703782,4.16432381,4.328027593,2.249083368,0.444625581
JEKLER_spec_0_LB,P(=O)(N1[C@@H](C(c2ccccc2)(c2ccccc2)O)CCC1)(N1[C@@H](C(c2ccccc2)(c2ccccc2)O)CCC1)N1[C@@H](C(c2ccccc2)(c2ccccc2)O)CCC1,6,0,73.18958282,127.2584534,-0.31635,0.04703,-8.60832639,1.279752142,-3.664287124,9.888078532,0.678948902,1.47286489,2.693656486,2.062938645,2.137231134,13.77686476,14.65630838,-2782.67579,-2782.374092,-2782.637429,8.209624957,-1.043856515,4.626740736,3.582884221,1.387268065,0.720841217
JEVYUH_spec_0_LB,N(c1c2c(ccc1)ccc([n+]2[O-])CC)C(=O)C(CC)(C)C,6,0,9.676215172,15.04209614,-0.27617,-0.0152,-7.514972338,-0.41361328,-3.964292809,7.101359058,1.106521818,0.903732745,3.787010538,1.671820158,1.872428238,13.38574627,14.39150548,-921.043345,-920.77253,-921.064061,7.369255291,0.563711362,3.402771964,3.966483327,2.311790232,0.432565198
JEWDEV_spec_0_BA_2H,S=C(NCCc1ccccc1)NCCc1ccccc1,2,0,-14.00067806,-19.4067688,-0.28569,0.04967,-7.774024866,1.351590238,-3.211217314,9.125615104,0.564998442,1.769916384,3.52795801,1.621744941,3.345549689,13.33567106,15.86462693,-1167.596741,-1167.309424,-1167.5481,7.818297814,-1.323589707,4.570943761,3.247354053,1.153515433,0.866915146
JEWHUP_spec_0_BA_1H,c1(c(c(CP(=O)(CC)CC)cc2ccccc12)O)c1c(c(CP(=O)(CC)CC)cc2ccccc12)O,1,0,7.540915489,87.64167023,-0.26224,0.02172,-7.135917536,0.591031608,-3.272442964,7.726949144,0.692956738,1.44309153,4.16606534,1.871809826,1.974666596,13.58573594,14.49374384,-2148.733667,-2148.482009,-2148.719713,6.847966501,-0.379707876,3.613837188,3.234129313,1.447158777,0.69100918
JEXFAW_spec_0_LB_E,N1[C@H]2[C@H](CCCC2)[C@H](C1=O)c1ccccc1,8,0,2.55892539,-30.69259834,-0.31647,0.05435,-8.611591758,1.47893959,-3.566326084,10.09053135,0.630228543,1.586725976,2.690391118,1.550108264,1.676368993,13.26403438,14.19544624,-673.77147,-673.457056,-673.719162,8.55564512,-1.423373911,4.989509515,3.566135604,1.274406142,0.784679206
JIFJOA_spec_0_BA_2H,S=C(Nc1cccc2ccccc12)NC(=O)OCC(Cl)(Cl)Cl,2,0,-48.79560089,-128.9378967,-0.287,-0.00463,-7.8096718,-0.125988782,-3.967830291,7.683683018,1.024487683,0.976097631,3.492311076,1.570422601,1.771168739,13.28434872,14.29024599,-2578.960824,-2578.677821,-2578.970253,7.700907834,0.256576291,3.722165772,3.978742062,2.126502334,0.470255774
JIGTAX_spec_0_LB_E,S=C1N[C@@]2([C@H](C(OC)=O)[C@H]1c3ccc([N+]([O-])=O)cn3)c4c(N(C2=O)Cc5ccccc5)cccc4,8,0,-36.79589081,42.46325302,-0.30401,-0.03448,-8.272537714,-0.938249072,-4.605393393,7.334288642,1.445924025,0.69159927,3.029445162,1.782828273,2.933612875,13.49675439,15.45269012,-1958.0494,-1957.748524,-1958.082958,8.187257187,0.913160161,3.637048513,4.550208674,2.84631878,0.351330992
JILXAG_spec_0_LB_E,O=C(OC)[C@@]1(c2ccccc2)[C@@H]([N+]([O-])=O)[C@H](c3ccccc3)[C@@H](c4ccccc4)N1,8,0,-31.93458557,48.4956665,-0.31889,-0.0078,-8.677443346,-0.21224892,-4.444846133,8.465194426,1.166934636,0.856946027,2.62453953,1.748930012,1.832462449,13.46285613,14.35153969,-1338.174798,-1337.863369,-1338.152711,8.474419091,-0.601018192,4.537718641,3.936700449,1.707643384,0.585602363
JILXEK_spec_0_LB_E,[C@H]1([C@H]([C@@H]([C@](c2ccccc2)(C(=O)OC)N1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1,8,0,-25.25949669,42.28116608,-0.32672,0.00578,-8.890508608,0.157281892,-4.366613358,9.0477905,1.053699918,0.949036801,2.411474268,1.778205951,1.89071207,13.49213207,14.40978932,-2019.399865,-2019.081422,-2019.400992,8.66527985,0.030667248,4.317306301,4.347973549,2.189429318,0.456740024
JIPBOC_spec_1_BB,P(c1ccccc1)(c1c(C(=O)O[C@@H](c2c3c(ncc2)ccc(c3)OC)[C@H]2[N@@]3C[C@@H]([C@H](C2)CC3)CC)cccc1)c1ccccc1,4,0,38.67589951,112.7309418,-0.28935,0.00026,-7.87361859,0.007074964,-3.933271813,7.880693554,0.981552388,1.018794322,3.428364286,1.941719702,2.161556262,13.65564582,14.68063351,-2186.247345,-2185.97055,-2186.258798,7.531979463,0.311652164,3.610163649,3.921815814,2.130185882,0.4694426
JIPKAV_spec_0_BA_2H,S=C(NCC=C)NCC=C,2,0,46.30321503,-109.3413925,-0.28316,0.04816,-7.705180024,1.310501024,-3.1973395,9.015681048,0.566955498,1.763806866,3.596802852,1.379100988,3.416453283,13.0930271,15.93553053,-781.649292,-781.360719,-781.597846,7.852475332,-1.399917684,4.626196508,3.226278824,1.124992748,0.888894619
JIRCEV_spec_0_BA_2H,O=C(NC(=S)Nc1c(OC)cccc1)c1cccc2ccccc12,2,0,-60.33080292,-28.76096725,-0.28451,-0.01598,-7.741915414,-0.434838172,-4.088376793,7.307077242,1.143742173,0.874322923,3.560067462,1.648191904,1.873258247,13.36211802,14.39233549,-1391.861547,-1391.582566,-1391.883525,7.591463583,0.598052149,3.496705717,4.094757866,2.397548341,0.417092737
JISVOW_spec_1_BB,Nc1c(c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)ccc5)c5ccc1,4,0,-60.10599899,43.9931221,-0.2251,0.01214,-6.12528614,0.330346396,-2.897469872,6.455632536,0.65023308,1.537910067,5.176696736,1.74997838,2.156770273,13.4639045,14.67584752,-1531.723057,-1531.5066,-1531.718965,5.89009801,-0.111349049,3.000723529,2.889374481,1.391078653,0.718866613
JIVNOU_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)c1cccc2ccccc12,2,0,-63.62366486,-69.91893768,-0.29617,-0.02044,-8.059200338,-0.556201016,-4.307700677,7.502999322,1.23659115,0.808674718,3.242782538,1.612712632,3.071995214,13.32663875,15.59107246,-1277.327677,-1277.026566,-1277.354049,8.193651865,0.717619041,3.738016412,4.455635453,2.655510985,0.376575358
JIVNUA_spec_0_BA_2H,S=C(NC(=O)c1c2ccccc2ccc1)NCC,2,0,-43.03824615,-78.61623383,-0.29812,-0.01517,-8.112262568,-0.412796938,-4.262529753,7.69946563,1.179897461,0.847531275,3.189720308,1.562597348,3.004822632,13.27652346,15.52389988,-1124.915348,-1124.614577,-1124.935272,8.184399989,0.542159934,3.821120028,4.363279961,2.491182151,0.40141585
JIZXUM_spec_0_BA_2H,S=C(NC(=O)c1oc(c2c(cc(Cl)cc2)C(F)(F)F)cc1)Nc1nc(cc(n1)C)C,2,0,-68.40257263,-30.46289444,-0.29099,-0.02233,-7.918245286,-0.607630562,-4.262937924,7.310614724,1.242894095,0.80457378,3.38373759,1.684367112,3.121985709,13.39829323,15.64106295,-2259.973174,-2259.687031,-2260.00176,7.78635163,0.777865081,3.504243275,4.282108355,2.616321204,0.382216067
JOCCAH_spec_0_BA_2H,O=C(NC(=S)Nc1cc(ccc1)Cl)CCCCl,2,0,10.79392242,-100.8041534,-0.30687,-0.00885,-8.350362318,-0.24082089,-4.295591604,8.109541428,1.137678831,0.87898269,2.951620558,1.531894653,1.843535321,13.24582077,14.36261257,-1929.81335,-1929.510524,-1929.827651,8.240319417,0.389150231,3.925584593,4.314734824,2.371231107,0.421721863
JOCFUF_spec_0_LB_E,O=C(N1c2ncccc2CC1)[C@@H]1[C@@H](N[C@@H]([C@H]1c1c(cccc1)C)C(=O)OC)c1ccc(OC)cc1,8,0,-0.154233098,84.04825592,-0.29519,0.02032,-8.032533166,0.552935648,-3.739798759,8.585468814,0.814521319,1.22771495,3.26944971,1.826388937,1.971708357,13.54031505,14.4907856,-1549.690629,-1549.400561,-1549.677519,7.893156375,-0.356741454,4.124948915,3.76820746,1.72115919,0.581003783
JOCVUT_spec_0_LB_E,FC(F)([C@]1(NC(=O)[C@@H](C1)c1ccccc1)O)F,8,0,-1.639476418,-105.0912552,-0.33224,0.04034,-9.040715536,1.097707876,-3.97150383,10.13842341,0.777874529,1.28555437,2.26126734,1.479928269,1.594394164,13.19385438,14.11347141,-930.042237,-929.710571,-930.002679,9.025096192,-1.076428561,5.050762377,3.974333816,1.563657929,0.639526063
JODPOI_spec_0_BA_2H,S=C(NC(=O)CCC)Nc1ccc(cc1)C(=O)OCC,2,0,29.29778099,-55.19187927,-0.30354,-0.01258,-8.259748356,-0.342319412,-4.301033884,7.917428944,1.168238616,0.855989509,3.04223452,1.630121198,2.946217293,13.34404731,15.46529454,-1277.812799,-1277.503831,-1277.830359,8.407451835,0.477832184,3.964809826,4.44264201,2.489030861,0.401762797
JODTIH_spec_0_LB_E,c1c([C@@H]2[C@H](C(=O)OC)[C@H](CN2)S(=O)(=O)c2ccccc2)ncc(Br)c1,8,0,-34.36467361,-5.534395695,-0.31798,0.00872,-8.652680972,0.237283408,-4.207698782,8.88996438,0.995770527,1.004247437,2.649301904,1.659190541,2.03943439,13.37311666,14.55851164,-4040.903042,-4040.588846,-4040.892504,8.549713034,-0.286753733,4.418233384,4.131479651,1.931668454,0.517687183
JODTON_spec_0_LB_E,Brc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccn1)NC2,8,0,-45.66474915,-27.28962135,-0.31476,0.01571,-8.565060264,0.427491094,-4.068784585,8.992551358,0.920484484,1.086384417,2.736922612,1.606765041,1.697853937,13.32069116,14.21693118,-3545.220522,-3544.908806,-3545.206326,8.482228762,-0.386293034,4.434260898,4.047967864,1.847663478,0.541224098
JODVED_spec_0_BA_2H,c1(cc(Cl)ccc1)NC(=O)NCCC,2,0,12.86771488,-97.56988525,-0.29999,0.04564,-8.163147886,1.241928296,-3.460609795,9.405076182,0.636667897,1.570677592,3.13883499,1.463657783,1.744401303,13.1775839,14.26347855,-1033.892465,-1033.594758,-1033.84894,8.10102426,-1.184376185,4.642700222,3.458324037,1.288044088,0.77637094
JODXEG_spec_0_BA_2H,O=C(CNC(Nc1ccc([N+]([O-])=O)cc1)=O)N(CC)CC,2,0,27.14616013,-37.23045349,-0.31384,-0.01962,-8.540025776,-0.533887668,-4.536956722,8.006138108,1.285512192,0.777900051,2.7619571,1.643997296,1.79414035,13.35792341,14.3132176,-1026.148526,-1025.838472,-1026.165576,8.437003416,0.46395437,3.986524523,4.450478893,2.48421429,0.402541763
JOGXEL_spec_0_LB_E,O=C1CC[C@H](N1)c1ccc(I)cc1,8,0,24.95873451,-102.4954758,-0.3173,0.02631,-8.63417722,0.715931934,-3.959122643,9.350109154,0.838206905,1.193022862,2.667805656,1.419305056,1.584755419,13.13323117,14.10383267,-814.88942,-814.570731,-814.8686,8.671973855,-0.566541348,4.619257601,4.052716253,1.777829951,0.562483493
JOGXIO_spec_0_BA_2H,S=C(Nc1ccc(Br)cc1)NC(=O)CCCl,2,0,14.50200462,-122.26754,-0.3006,-0.0104,-8.17974684,-0.28299856,-4.2313727,7.89674828,1.133663775,0.882095752,3.122236036,1.490566048,3.023521771,13.20449216,15.54259902,-4004.499064,-4004.186938,-4004.51513,8.493385436,0.437178352,4.028103542,4.465281894,2.474954056,0.404047905
JOHGAP_spec_0_LB_E,c1(ccccc1)S(=O)(=O)[C@H]1[C@@H](C(=O)OC)N[C@H]([C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1,8,0,-24.57057571,41.31840515,-0.31789,0.00235,-8.650231946,0.06394679,-4.293142578,8.714178736,1.057533576,0.945596455,2.65175093,1.77686452,1.847981143,13.49079064,14.36705839,-2230.946613,-2230.634842,-2230.950701,8.483725389,0.111240203,4.186242593,4.297482796,2.205839482,0.453342144
JOKQAD_spec_0_LB_E,N(C(=O)[C@@]1(C)CC[C@](N1)(C)C(=O)Nc1ccc(cc1)Br)c1ccc(Br)cc1,8,0,0.051569674,14.72183609,-0.2982,0.02019,-8.11443948,0.549398166,-3.782520657,8.663837646,0.82570006,1.21109353,3.187543396,1.707620355,1.828245868,13.42154647,14.34732311,-6238.014978,-6237.721284,-6238.001416,7.991824912,-0.369041007,4.180432959,3.811391952,1.737464607,0.575551292
JOKQUW_spec_0_LB_E,S(=O)(=O)([C@@H]1[C@@H](N[C@@H](C1)C(=O)OC)c1cc(F)ccc1)C=C,8,0,4.928215027,-25.82095337,-0.32932,0.01726,-8.961258248,0.469668764,-4.245794742,9.430927012,0.955726461,1.046324488,2.340724628,1.61126258,1.719875622,13.3251887,14.23895287,-1396.844498,-1396.517812,-1396.829106,8.889583421,-0.418837869,4.654210645,4.235372776,1.927113309,0.518910847
JOKWEN_spec_0_LB,c12ccccc2c2c(cc1)OCN(C2)Cc1cc[n+]([O-])cc1,6,0,-47.48160553,-18.20259857,-0.28525,0.01147,-7.76205185,0.312114758,-3.724968546,8.074166608,0.859245997,1.163811067,3.539931026,1.615988902,1.829496229,13.32991502,14.34857347,-955.459971,-955.179235,-955.451891,7.63921959,-0.219868112,3.929543851,3.709675739,1.751054908,0.571084319
JOLMEE_spec_0_LB_E,O=C(C[C@@H]1N[C@H](CC(=O)c2ccccc2)CC1)c1ccccc1,8,0,-13.70646,-6.677706718,-0.30528,0.00306,-8.307096192,0.083266884,-4.111914654,8.390363076,1.007575117,0.992481834,2.994886684,1.676397634,2.416514347,13.39032375,14.93559159,-980.0161,-979.713527,-980.013878,8.233434932,-0.060463731,4.146949332,4.086485601,2.013451724,0.496659536
JOMWEQ_spec_0_BA_2H,s1c(ccc1)C(=O)NC(=S)Nc1nc(ccc1)C,2,0,-0.92500335,-130.6094666,-0.28998,-0.01309,-7.890761772,-0.356197226,-4.123479499,7.534564546,1.128338809,0.886258623,3.411221104,1.52753347,3.133084312,13.24145959,15.65216156,-1499.825484,-1499.53856,-1499.841819,7.807603734,0.444498219,3.681552757,4.126050976,2.312108203,0.43250571
JOQXAQ_spec_0_BA_2H,O(c1ccc(N(c2ccc(OC)cc2)c2ccc(NC(=O)NC3=NC(=O)C(CCCC)(CCCC)C(=O)N3)cc2)cc1)C,2,0,36.301651,99.94019318,-0.25153,0.00015,-6.844483442,0.00408171,-3.420200866,6.848565152,0.854031005,1.170917676,4.457499434,1.931425488,2.1669577,13.6453516,14.68603495,-1931.030162,-1930.79052,-1931.038995,6.520994319,0.240358296,3.140318011,3.380676307,1.819715751,0.549536377
JOWWOJ_spec_0_BA_2H,O1C[C@@H](N(c2nc(nc(c2)CS(=O)(=O)C)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)CC1)C,2,0,-13.66608715,48.33094025,-0.27413,0.00906,-7.459461082,0.246535284,-3.606462899,7.705996366,0.843925563,1.18493863,3.842521794,1.835163034,1.950519854,13.54908915,14.4695971,-2018.299585,-2018.02959,-2018.301485,7.346941943,0.05170166,3.647620142,3.699321802,1.875878143,0.533083667
JOXPUK_spec_0_LB_E,c1ccccc1[C@H]1[C@H](c2c(cccc2)C)[C@@H](C(=O)c2ncccc2)[C@@]2(N1)C(=O)N(CC)c1c2cccc1,8,0,1.226235151,99.07814789,-0.29812,-0.00417,-8.112262568,-0.113471538,-4.112867053,7.99879103,1.057389506,0.945725292,3.189720308,1.843387777,1.946127775,13.55731389,14.46520502,-1551.653453,-1551.365101,-1551.665837,7.846461613,0.336985978,3.754737818,4.091723795,2.229477054,0.448535677
JOYJEP_spec_0_BA_2H,O=C(NC1CCCCC1)NC(=O)c1cc(C(F)(F)F)ccc1,2,0,33.91531372,-29.64925003,-0.34001,-0.01301,-9.252148114,-0.354020314,-4.803084214,8.8981278,1.296318646,0.771415271,2.049834762,1.644128333,1.778401859,13.35805445,14.2974791,-1141.495781,-1141.159366,-1141.511495,9.154323131,0.42759994,4.363361596,4.790961535,2.630232669,0.380194502
JOYJIT_spec_0_BA_2H,C(=O)(c1ccccc1)NC(=O)NCc1ccccc1,2,0,-48.31846619,-83.92888641,-0.32265,0.00023,-8.77975821,0.006258622,-4.386749794,8.786016832,1.095125022,0.913137751,2.522224666,1.569361859,1.687975329,13.28328797,14.20705257,-840.05949,-839.738012,-840.06144,8.747866449,0.05306223,4.34740211,4.40046434,2.22708711,0.449017012
JOZYIG_spec_0_BB,Nc1ccccc1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-58.45406342,28.36291122,-0.23587,0.01777,-6.418352918,0.483546578,-2.96740317,6.901899496,0.637902767,1.567637031,4.883629958,1.700051382,1.967617119,13.4139775,14.48669436,-1378.084634,-1377.858708,-1378.074181,6.147762756,-0.284440764,3.21610176,2.931660996,1.336188472,0.748397416
JUBXEJ_spec_0_BA_2H,O1[C@@H](O[C@@H](NC(=S)NCc2ccccc2)[C@H]([C@@H]1CC)C)CC,2,0,36.48393631,29.04717064,-0.28608,0.03928,-7.784637312,1.068863792,-3.35788676,8.853501104,0.636776534,1.570409628,3.517345564,1.699216251,3.319852891,13.41314237,15.83893014,-1321.705782,-1321.418954,-1321.670333,7.804991439,-0.964616919,4.384804179,3.42018726,1.333888632,0.749687775
JUDPEF_spec_0_LB_E,O=N(=O)[C@]1(c2c(ccc(c2)C)C)C(=O)[C@@]2(NC1=O)CC[C@@H](CC2)OC,8,0,12.69361591,23.07624435,-0.319,-0.00981,-8.6804366,-0.266943834,-4.473690217,8.413492766,1.189393318,0.84076477,2.621546276,1.705204067,1.799934996,13.41913018,14.31901224,-1184.782849,-1184.46941,-1184.79964,8.529114005,0.456906617,4.036103694,4.493010311,2.500820493,0.399868764
JUJNAD_spec_0_LB_E,N1[C@H](C(C([C@H]1c1ccccc1)(C#N)C#N)(C#N)C#N)c1ccccc1,8,0,-44.35488129,-24.14015388,-0.34963,0.00691,-9.513921782,0.188030774,-4.662945504,9.701952556,1.120550768,0.89241829,1.788061094,,,,,-1043.611982,,-1043.605634,,,,,,
JUZCUF_spec_0_BA_2H,S=C(Nc1cc[nH]n1)Nc1ccccc1,2,0,7.630134583,-133.2962952,-0.2836,0.0263,-7.71715304,0.71565982,-3.50074661,8.43281286,0.726639321,1.376198577,3.584829836,1.443552695,2.418757489,13.15747881,14.93783473,-1004.302054,-1004.020322,-1004.280484,7.666322145,-0.586949898,4.126636021,3.539686123,1.518110367,0.658713636
KAFNEK_spec_0_LB_E,C1(=O)[C@@H]([C@H]([C@H](C)N1)[Si](C)(C)c1ccccc1)C,8,0,35.96780777,-10.91765308,-0.31913,0.03459,-8.683974082,0.941242326,-3.871365878,9.625216408,0.778552561,1.284434797,2.618008794,1.609678583,1.822167198,13.3236047,14.34124444,-965.721382,-965.400389,-965.691047,8.73466892,-0.825457819,4.78006337,3.954605551,1.635847043,0.611304097
KAFNIO_spec_0_LB_E,[Si]([C@H]1[C@H](C(=O)N[C@@H]1CCOC(=O)N[C@@H](C)c1ccccc1)C)(C)(C)c1ccccc1,8,0,48.45212173,60.4082222,-0.31664,0.04197,-8.616217696,1.142062458,-3.737077619,9.758280154,0.715584555,1.397458892,2.68576518,1.808489318,1.888011344,13.52241543,14.40708859,-1558.680814,-1558.367789,-1558.645825,8.517848485,-0.952099675,4.73497408,3.782874405,1.51111057,0.661764943
KAKMIS_spec_0_BA_2H,S(=O)(=O)(NCCCC(=O)N)NCCCC(=O)N,2,0,43.42839813,-76.63752747,-0.34939,0.07981,-9.507391046,2.171741834,-3.667824606,11.67913288,0.575939048,1.736294845,1.79459183,1.604913888,1.629484135,13.31884,14.14856138,-1233.910714,-1233.557458,-1233.832428,9.612590318,-2.13027166,5.871430989,3.741159329,1.191896247,0.838999202
KALCEI_spec_0_BA_2H,S=C(Nc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(cc1)OC,2,0,-61.51575089,-87.60744476,-0.3076,-0.01976,-8.37022664,-0.537697264,-4.453961952,7.832529376,1.266371061,0.789657969,2.931756236,1.631063818,1.946706541,13.34498993,14.46578379,-1575.333123,-1575.031065,-1575.359159,8.219421061,0.70847601,3.755472525,4.463948536,2.65303985,0.376926114
KALCIM_spec_0_BA_2H,N(C(=O)c1ccc(cc1)CCl)C(=S)Nc1ccc(C(F)(F)F)cc1,2,0,-60.47872162,-89.00139618,-0.31237,-0.03298,-8.500025018,-0.897431972,-4.698728495,7.602593046,1.452007844,0.688701514,2.801957858,1.62029042,1.903487123,13.33421654,14.42256437,-1959.723581,-1959.416614,-1959.762333,8.353001824,1.054496173,3.649252826,4.703748998,3.031477359,0.329872165
KALCOS_spec_0_BA_2H,FC(F)(F)c1ccc(cc1)NC(=S)NC(=O)c1ccc(F)cc1,2,0,-62.41856003,-107.8657913,-0.31275,-0.02798,-8.51036535,-0.761374972,-4.635870161,7.748990378,1.38671563,0.721128383,2.791617526,1.593976048,1.881018041,13.30790216,14.40009529,-1560.051884,-1559.744202,-1560.08498,8.372457975,0.900588494,3.73593474,4.636523235,2.877104286,0.34757169
KAPBAE_spec_0_BA_2H,O=C(NC(=S)NCCC)c1ccccc1,2,0,11.52884293,-95.84112549,-0.2981,-0.00816,-8.11171834,-0.222045024,-4.166881682,7.889673316,1.100356267,0.908796569,3.190264536,1.522572513,3.011448328,13.23649863,15.53052557,-1010.596176,-1010.295424,-1010.607636,8.183882973,0.311842644,3.936020164,4.247862808,2.292206046,0.436260956
KAQNOF_spec_0_LB_E,N1C(=O)[C@@H]([C@H]([C@H]1C)c1ccccc1)C,8,0,11.57928658,-60.11302948,-0.32622,0.04401,-8.876902908,1.197573714,-3.839664597,10.07447662,0.731701743,1.366677077,2.425079968,1.505431668,1.631218017,13.21935778,14.15029526,-596.344175,-596.01679,-596.301591,8.908604189,-1.158770258,5.033687223,3.874916966,1.49144959,0.670488635
KAQQOK_spec_1_BA_2H,S=C(N[C@H](c1ccnc2ccccc12)[C@@H]1[N@@]2CC[C@H](C1)[C@@H](C2)C=C)N[C@H](c1ccnc2c1cccc2)[C@@H]1[N@@]2CC[C@H](C1)[C@@H](C2)C=C,2,0,48.80454636,117.2421875,-0.28575,0.00475,-7.77565755,0.12925415,-3.8232017,7.9049117,0.924543612,1.081614741,3.526325326,1.968184823,3.350779625,13.68211094,15.86985687,-2239.391433,-2239.115328,-2239.390065,7.513203597,-0.037225195,3.775214396,3.737989201,1.850565531,0.540375352
KAQVUV_spec_0_LB_E,N1([C@@H](CC(C)C)C(=CC1=O)OC(C)(C)C)[C@@H]1[C@H](C)NC(=O)C1,8,0,46.07479095,53.65092468,-0.31507,0.04323,-8.573495798,1.176348822,-3.698573488,9.74984462,0.701521223,1.425473624,2.728487078,1.720818265,1.937941648,13.43474438,14.45701889,-999.964993,-999.656626,-999.930396,8.391097784,-0.941432806,4.666265295,3.724832489,1.486668266,0.672645016
KAQWAC_spec_1_LB_E,O=C1N[C@H]([C@@H](N2C(=O)C[C@H](N3C(=O)C=C(OC(C)(C)C)[C@@H]3C)[C@@H]2C)C1)C,8,0,45.42312241,53.7501564,-0.32225,0.04026,-8.76887365,1.095530964,-3.836671343,9.864404614,0.746119384,1.340268087,2.533109226,1.760436512,1.939428116,13.47436263,14.45850536,-1206.78886,-1206.474791,-1206.756501,8.546257186,-0.880533692,4.713395439,3.832861747,1.558412546,0.641678612
KAQZIO_spec_0_BA_2H,N(c1ccccc1)C1=C(C(=O)C(=O)C1=O)Nc1ccccc1,2,0,-63.58404541,-75.08338165,-0.2837,-0.04162,-7.71987418,-1.132538468,-4.426206324,6.587335712,1.487042962,0.672475527,3.582108696,1.58978616,1.769181073,13.30371228,14.28825832,-990.2024,-989.925661,-990.250907,7.530455625,1.31994338,3.105256122,4.425199502,3.153103941,0.317147807
KARLUN_spec_0_LB_E,FC(F)([C@]1(C(OCC)=O)[C@@H]([C@@H](C(OC)=O)N[C@H]1c2ccc(Br)cc2)c3ccc([N+]([O-])=O)cc3)F,8,0,-15.73959255,37.98258591,-0.33283,-0.03044,-9.056770262,-0.828315016,-4.942542639,8.228455246,1.484405457,0.673670388,2.245212614,1.773615729,1.796629607,13.48754184,14.31570685,-4285.052502,-4284.72425,-4285.082424,8.932196473,0.814219511,4.058988481,4.873207992,2.925378606,0.341836095
KARTAZ_spec_0_BA_2H,o1c2c(NC(=O)C)cc(cc2c(=O)c2c1c(NC(=O)NC(C)(C)CC(C)(C)C)cc(c2)C(=O)N(C(C)C)C(C)C)C(C)(C)C,2,0,59.84391403,110.1625671,-0.28502,-0.01646,-7.755793228,-0.447899644,-4.101846436,7.307893584,1.151162369,0.868687187,3.546189648,1.994446194,2.080492607,13.70837231,14.59956985,-1959.20635,-1958.934416,-1959.233134,7.399704848,0.728830138,3.335437355,4.064267493,2.476177558,0.403848261
KARTIH_spec_1_BA_2H,O=c1c2cc(cc(NC(=O)NCCCC)c2oc2c1cc(cc2NC(=O)C)C(=O)N(C(C)C)C(C)C)C(C)(C)C,2,0,37.36918259,99.67736053,-0.2946,-0.01699,-8.01647844,-0.462321686,-4.239400063,7.554156754,1.189577704,0.840634451,3.285504436,1.939158202,1.990495504,13.65308432,14.50957275,-1801.933227,-1801.648297,-1801.96061,7.753344202,0.745129766,3.504107218,4.249236984,2.576407316,0.388137386
KATDUG_spec_0_LB_E,C1(=O)[C@H]2[C@H](C(=O)N(C)C)N[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1C,8,0,-3.752326012,-19.31956482,-0.31854,0.02621,-8.667919356,0.713210794,-3.977354281,9.38113015,0.843147191,1.186032534,2.63406352,1.647307722,1.739147345,13.36123384,14.25822459,-3584.790275,-3584.473761,-3584.768301,8.61278906,-0.597943304,4.605366182,4.007422878,1.743557134,0.573540138
KATFAN_spec_0_BA_2H,O=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2ccc(Cl)cc2,2,0,-28.40032768,-125.8430557,-0.30656,-0.05906,-8.341926784,-1.607105284,-4.974516034,6.7348215,1.837154093,0.544320155,2.960056092,1.574685714,1.680571567,13.28861183,14.19964881,-1464.874765,-1464.570561,-1464.932948,8.277816726,1.583240886,3.34728792,4.930528806,3.631315096,0.275382327
KATPUS_spec_2_LB,O=S(N=S([N-]P1Oc(cc2)c(c3c(O1)ccc4c3cccc4)c5c2cccc5)(c6ccc(C)cc6)=O)(c7ccc(C)cc7)=O,6,-1,-28.58528519,97.5460968,-0.18771,0.08588,-5.107851894,2.336915032,-1.385468431,7.444766926,0.128917587,7.756893567,6.194130982,1.847707247,2.026467786,13.56163336,14.54554503,-2934.832223,-2934.655338,-2934.75505,4.813288489,-2.099985372,3.456636931,1.356651558,0.266227476,3.756186307
KAZGEA_spec_0_LB,CN(C(C)CC(C)P(C1=CC=CC=C1)C2=CC=CC=C2)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=C6C=CC=C7,6,0,21.48428726,104.715126,-0.27511,0.00826,-7.486128254,0.224766164,-3.630681045,7.710894418,0.854754594,1.169926441,3.815854622,1.909373371,2.056822718,13.62329949,14.57589996,-2357.163881,-2356.892365,-2357.164561,7.388330483,0.018503752,3.684913365,3.703417117,1.861006893,0.537343523
KEDQEP_spec_0_LB_E,N1CC[C@H]([C@H]1c1ccccc1)O,8,0,11.9449234,-76.53516388,-0.31273,0.06049,-8.509821122,1.646017586,-3.431901768,10.15583871,0.579861008,1.724551204,2.792161754,1.43706771,1.608048902,13.15099383,14.12712615,-518.874975,-518.561962,-518.814897,8.517521948,-1.634806489,5.076164219,3.441357729,1.166524812,0.85724709
KEMLIA_spec_0_LB_E,O(C(C)(C)C)C(=O)[C@]1(NC(=O)CC1)c1ccccc1,8,0,2.451196909,-19.61586952,-0.33036,0.03455,-8.989558104,0.94015387,-4.024702117,9.929711974,0.81564436,1.226024539,2.312424772,1.609273162,1.688289839,13.32319928,14.20736708,-863.558425,-863.231045,-863.528243,8.908468132,-0.821294475,4.864881303,4.043586829,1.680472084,0.595070879
KENVOP_spec_0_LB_E,S1(=O)(=O)N(C(=O)[C@@H]2N[C@@H]([C@@H](C2)C(=O)OC)CCc2ccccc2)[C@H]2C[C@H]3C([C@]2(C1)CC3)(C)C,8,0,44.66103745,88.66782379,-0.31069,0.05523,-8.454309866,1.502885622,-3.475712122,9.957195488,0.606625368,1.648463867,2.84767301,1.838409518,2.304809301,13.55233563,14.82388655,-1857.07933,-1856.773697,-1857.032391,8.316701816,-1.277275905,4.796988861,3.519712956,1.291266214,0.774433644
KEQYOV_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(C)cc1,2,0,-51.80278778,-84.8758316,-0.29643,-0.01883,-8.066275302,-0.512390662,-4.289332982,7.55388464,1.217809002,0.821146829,3.235707574,1.582738983,3.131554294,13.2966651,15.65063154,-3736.627072,-3736.322168,-3736.652312,8.296864705,0.686815736,3.805024485,4.491840221,2.651313894,0.377171485
KERRUW_spec_0_BA_2H,N(C(=S)Nc1c(O)ccc(Cl)c1)C(=O)c1ccccc1,2,0,-40.24802399,-120.6876678,-0.29325,-0.01573,-7.97974305,-0.428035322,-4.203889186,7.551707728,1.170111776,0.854619208,3.322239826,1.554549185,1.799034281,13.2684753,14.31811153,-1658.534086,-1658.244886,-1658.554883,7.86953688,0.565915486,3.651810697,4.217726183,2.43567036,0.410564589
KEVRAG_spec_0_BA_2H,n1cccc(c1)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F,2,0,2.416431665,-148.4885406,-0.31802,0.01859,-8.653769428,0.505859926,-4.073954751,9.159629354,0.905992299,1.103762141,2.648213448,1.481303295,1.650501,13.19522941,14.16957825,-1199.650982,-1199.334087,-1199.632572,8.623156603,-0.500961874,4.562059239,4.061097365,1.807573175,0.553227949
KEWKIJ_spec_0_BA_2H,c1c(ccc(F)c1)NC(=O)Nc1ccc(cc1)C(=O)C,2,0,-50.5676384,-86.90722656,-0.29909,0.00121,-8.138657626,0.032925794,-4.052865916,8.17158342,1.005051365,0.994974024,3.16332525,1.566087941,1.733806847,13.28001406,14.25288409,-939.29362,-938.996726,-939.295257,8.078901392,0.044545062,4.017178165,4.061723227,2.053381116,0.487001654
KEWSOW_spec_0_BA_2H,Clc1cc(cc(c1OC(F)(F)C(F)F)Cl)NC(=O)NC(=O)c1snnc1C,2,0,-58.01207733,-115.9394531,-0.32763,-0.05018,-8.915270982,-1.365468052,-5.140369517,7.54980293,1.749939635,0.571448283,2.386711894,1.61994129,1.686834433,13.33386741,14.20591168,-2662.989262,-2662.66928,-2663.040998,8.707158195,1.40780899,3.649674602,5.057483593,3.504167231,0.285374508
KEYGUS_spec_0_BA_1H,c12c(cccc1)cc(F)c(O)c2c1c(O)c(F)cc2c1cccc2,1,0,-81.52927399,6.894225121,-0.29402,-0.00384,-8.000695828,-0.104491776,-4.052593802,7.896204052,1.039962773,0.961572881,3.301287048,1.598304284,1.722924803,13.3122304,14.24200205,-1119.552545,-1119.263426,-1119.560173,7.867332757,0.207568559,3.829882099,4.037450658,2.128134417,0.469895131
KIBGIO_spec_0_BA_2H,[O-][n+]1cc([N+]([O-])=O)ccc1NC(NC(C)(C)C)=O,2,0,36.47160339,-79.82323456,-0.31176,-0.03969,-8.483426064,-1.080020466,-4.781723265,7.403405598,1.544213476,0.647578859,2.818556812,1.59083495,1.908856205,13.30476106,14.42793345,-909.342629,-909.035333,-909.380451,8.361954374,1.029189571,3.666382402,4.695571973,3.006832585,0.332575882
KIBGOU_spec_0_BA_2H,O=C(NC(C)(C)C)Nc1ccc([N+]([O-])=O)cn1,2,0,36.98283005,-80.20309448,-0.33414,-0.03801,-9.092417196,-1.034305314,-5.063361255,8.058111882,1.59079618,0.628616043,2.20956568,1.579917365,1.68715317,13.29384348,14.20623042,-834.176012,-833.845203,-834.211253,9.001776023,0.958956947,4.021409538,4.980366485,3.08399954,0.324254264
KIBMUG_spec_0_BA_2H,N(C(=O)NC(C)(C)C)c1ncc(N=O)cc1,2,0,37.51583099,-80.66691589,-0.31956,-0.04529,-8.695674984,-1.232404306,-4.964039645,7.463270678,1.650863988,0.605743421,2.606307892,1.589648576,2.222432578,13.30357469,14.74150982,-758.954866,-758.647853,-758.998775,8.354253548,1.194825363,3.579714093,4.774539455,3.184084877,0.31406198
KIMHUM_spec_0_BA_2H,Brc1ccc(NC(=O)NCCCC(=O)c2cc(ccc2)C)cc1,2,0,-16.55653763,-19.62750053,-0.29235,-0.0043,-7.95525279,-0.11700902,-4.036130905,7.83824377,1.039158334,0.962317259,3.346730086,1.66215929,1.808067546,13.3760854,14.32714479,-3531.601515,-3531.311458,-3531.608154,7.89285705,0.180656485,3.856100283,4.036756767,2.112938462,0.47327455
KIQDAR_spec_0_LB_E,c1(ccc(cc1)[C@@H]1[C@@]2(C[C@]3(C(=O)OCC3)N1)CCOC2=O)Cl,8,0,-0.420442164,-6.994054317,-0.32451,0.03023,-8.830371414,0.822600622,-4.003885396,9.652972036,0.830371113,1.204280814,2.471611462,1.614889859,1.687126059,13.32881597,14.2062033,-1435.281787,-1434.959824,-1435.255574,8.761063978,-0.713292428,4.737178203,4.023885775,1.708998061,0.585138171
KIRYIU_spec_0_BB,O=C(c1[nH]c(Br)c(Br)c1)NCC#Cc2nc(N=P(c3ccccc3)(c4ccccc4)c5ccccc5)n(C(c6ccccc6)(c7ccccc7)c8ccccc8)c2,4,0,25.63541031,130.7907562,-0.25171,0.01816,-6.849381494,0.494159024,-3.177611235,7.343540518,0.687489443,1.45456779,4.452601382,1.979364802,2.150332921,13.69329092,14.66941017,-7689.567497,-7689.334088,-7689.560972,6.351385663,-0.177554385,3.264470024,3.086915639,1.459509215,0.685161827
KISCAR_spec_0_BA_1H,Oc1cccc2CCC3(c12)CCc1cccc(O)c31,1,0,-36.42174149,-18.41588783,-0.28847,0.04684,-7.849672558,1.274581976,-3.287545291,9.124254534,0.592265045,1.688433259,3.452310318,1.572658115,1.843230972,13.28658423,14.36230822,-807.943282,-807.658488,-807.901801,7.749643452,-1.128756083,4.439199767,3.310443684,1.234348301,0.810144105
KITDUP_spec_0_BA_1H,Brc1c2[C@@H](C[C@@]3(c2c(cc1)O)c1c(c(Br)ccc1O)[C@H](c1ccccc1)C3)c1ccccc1,1,0,-26.80595207,84.14194489,-0.2938,0.02635,-7.99470932,0.71702039,-3.638844465,8.71172971,0.759963261,1.315853083,3.307273556,1.764851555,1.881485017,13.47877767,14.40056226,-6417.275686,-6416.990473,-6417.261151,7.761045028,-0.395517699,4.078281364,3.682763665,1.662801926,0.60139454
KITFAX_spec_0_BA_1H,c1([C@@H]2C[C@]3(c4c(O)ccc(c4[C@H](c4ccc(cc4)C)C3)Br)c3c(O)ccc(c23)Br)ccc(cc1)C,1,0,-24.23915672,85.06210327,-0.29507,0.04056,-8.029267798,1.103694384,-3.462786707,9.132962182,0.656462358,1.523316589,3.272715078,1.802326137,1.869142446,13.51625225,14.38821969,-6495.911461,-6495.62093,-6495.878971,7.905755253,-0.884098386,4.39492682,3.510828434,1.402289139,0.713119693
KIVTUG_spec_1_LB_C,N1([C]N(N=C1c1ccccc1)C(C)(C)C)c1ccccc1CN(C)C,7,0,21.51171684,43.90348816,-0.42112,-0.10083,-11.45926477,-2.743725462,-7.101495115,8.715539306,2.893179131,0.345640541,-0.157281892,1.84879934,1.713040957,13.56272545,14.2321182,-1035.326854,-1034.911741,-1035.436637,11.29580589,2.987349126,4.154228381,7.141577507,6.138580335,0.162904116
KIWDIF_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1cc(ccc1C)C,2,0,-26.69287682,-49.12781525,-0.28969,0.01608,-7.882870466,0.437559312,-3.722655577,8.320429778,0.83277937,1.200798237,3.41911241,1.572201098,3.064265157,13.28612721,15.5833424,-1088.971073,-1088.683229,-1088.96133,7.832638222,-0.26512067,4.048879446,3.783758776,1.767999105,0.565611146
KODCAI_spec_0_BB,N#CC(P(c1ccccc1)(c2ccccc2)=Nc3ccccc3)=P(c4ccccc4)(Nc5ccccc5)c6ccccc6,4,0,-8.475405693,108.1022034,-0.25952,0.0079,-7.061902528,0.21497006,-3.423466234,7.276872588,0.805299317,1.241774305,4.240080348,1.887332071,2.222587832,13.60125819,14.74166508,-2313.719043,-2313.475197,-2313.722675,6.635391045,0.098831805,3.26827962,3.367111425,1.734465937,0.576546347
KOFBAJ_spec_0_BA_2H,Clc1n(nc(C)c1C(=O)NC(=S)Nc1ccc(O)cc1)c1ccccc1,2,0,-62.23610687,-34.99793243,-0.2804,-0.00828,-7.63007656,-0.225310392,-3.927693476,7.404766168,1.041678811,0.959988808,3.671906316,1.655257396,1.856296251,13.36918351,14.3753735,-1922.863824,-1922.58712,-1922.880475,7.529503225,0.453097022,3.538203102,3.991300124,2.251210038,0.444205553
KOFCIS_spec_0_BA_2H,S=C(Nc1ccccc1C)NC(=O)c1occc1,2,0,-36.20170593,-114.1181107,-0.29234,-0.0168,-7.954980676,-0.45715152,-4.206066098,7.497829156,1.179740939,0.847643721,3.3470022,1.543462819,1.963025253,13.25738893,14.4821025,-1160.800958,-1160.512669,-1160.822173,7.844747295,0.577289851,3.633728722,4.211018573,2.440011181,0.409834188
KOFLIB_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1ccc(cc1)C(=O)OCC,2,0,-37.56665421,-50.79289246,-0.30294,-0.02393,-8.243421516,-0.651168802,-4.447295159,7.592252714,1.302540562,0.76773041,3.05856136,1.648544575,2.964892364,13.36247069,15.48396961,-1390.912224,-1390.605497,-1390.941385,8.346471088,0.793511635,3.776479726,4.569991361,2.765117591,0.361648273
KOGTOS_spec_0_LB_E,O=C(OC)[C@H]1N[C@H]([C@@H](C21CN(C2)C(=O)OC(C)(C)C)C#N)c1ccc(cc1)Br,8,0,12.08197689,24.24226761,-0.32274,0.02571,-8.782207236,0.699605094,-4.041301071,9.48181233,0.86123379,1.161124901,2.51977564,1.742428373,1.800421581,13.45635449,14.31949883,-3816.016668,-3815.697431,-3815.997155,8.686885702,-0.530976048,4.608930875,4.077954827,1.804075177,0.554300626
KOJKOL_spec_1_BA_2H,S=C1C(=S)C(=C1Nc1ccccc1)Nc1ccccc1,2,0,-59.22903442,-79.07803345,-0.26748,-0.01859,-7.278505272,-0.505859926,-3.892182599,6.772645346,1.118402383,0.894132573,4.023477604,1.549488793,1.964456422,13.26341491,14.48353367,-1522.776583,-1522.515914,-1522.804237,7.093168427,0.752504055,3.170332186,3.922836241,2.426976618,0.412035284
KOKXAM_spec_0_LB,[O-][n+]1ccc2ccccc2c1c1c2ccccc2ccc1c1cc(C)cc(c1)C,6,0,-67.66601563,36.89421463,-0.28023,-0.0062,-7.625450622,-0.16871068,-3.897080651,7.456739942,1.018356394,0.981974489,3.676532254,1.73277327,2.371026123,13.44669938,14.89010337,-1171.484468,-1171.216898,-1171.498763,7.280954298,0.388986963,3.445983667,3.834970631,2.133933465,0.468618172
KOMSAH_spec_1_BA_2H,C(=O)(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1,2,0,-57.35806274,-133.7527161,-0.30911,-0.02305,-8.411315854,-0.62722277,-4.519269312,7.784093084,1.311893042,0.762257263,2.890667022,1.547817754,2.710332876,13.26174387,15.22941012,-2962.127309,-2961.820968,-2962.156726,8.335967487,0.800477754,3.767744867,4.568222621,2.769383099,0.361091248
KORDAZ_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1c1nc2ccccc2c2n1c1c(n2)cccc1)CCCCCC,2,0,4.855988026,67.27867126,-0.29034,-0.00841,-7.900557876,-0.228847874,-4.064702875,7.671710002,1.076800965,0.928676731,3.401425,1.8214041,3.150510708,13.53533021,15.66958795,-1830.552393,-1830.255715,-1830.572712,8.073023729,0.552908437,3.760057646,4.312966083,2.473589261,0.404270837
KOTDEF_spec_0_LB_E,O=C(OC)[C@H]1N/C(=C(/C#N)\C(=O)OC(C)(C)C)/CC1,8,0,10.79336452,-26.16453743,-0.30545,0.02359,-8.31172213,0.641916926,-3.834902602,8.953639056,0.821257026,1.217645595,2.990260746,1.604917669,1.950297628,13.31884378,14.46937487,-916.70963,-916.408398,-916.694089,8.196944445,-0.422892367,4.309918406,3.887026039,1.752814091,0.57051116
KUDNII_spec_0_BA_2H,N(c1cccc2ccccc12)C(=S)NC(=O)OC,2,0,-37.16839981,-113.7210083,-0.28281,0.00058,-7.695656034,0.015782612,-3.839936711,7.711438646,0.956054675,1.045965284,3.606326842,1.52880468,1.763211295,13.24273079,14.28228854,-1160.832042,-1160.552697,-1160.835308,7.601368533,0.088872432,3.75624805,3.845120483,1.968047814,0.508117736
KUDRIM_spec_0_LB_E,O=C(C=C(SC)SC)[C@H]1[C@@]2(N[C@@H](Cc3ccccc3)[C@@H]1c1cc(OC)ccc1)C(=O)Nc1c2ccc(Br)c1,8,0,-16.55277443,87.37767029,-0.29376,0.00421,-7.993620864,0.114559994,-3.939530435,8.108180858,0.957051916,1.044875396,3.308362012,1.849057017,2.015803751,13.56298313,14.534881,-4866.517804,-4866.232382,-4866.52702,7.766732211,0.250780262,3.757975974,4.008756237,2.138135884,0.467697122
KUFNEE_spec_0_LB_E,N1[C@@H](CC[C@@H]1c1ccccc1)[C@H](C)c1ccccc1,8,0,-9.757376671,4.956175804,-0.30802,0.05376,-8.381655428,1.462884864,-3.459385282,9.844540292,0.607816423,1.645233598,2.920327448,1.625388226,1.991032014,13.33931434,14.51010926,-753.340852,-753.037475,-753.289066,8.255312898,-1.40916956,4.832241229,3.423071669,1.21242081,0.824796137
KUJFUR_spec_0_BA_2H,C(C(=O)NC(=S)Nc1ccc(Br)cc1)c1ccccc1,2,0,-52.09565353,-82.18255615,-0.29682,-0.00502,-8.076887748,-0.136601228,-4.106744488,7.94028652,1.062011443,0.94160944,3.225095128,1.575041334,3.114812265,13.28896745,15.63388951,-3736.624703,-3736.319589,-3736.636584,8.3025791,0.323298643,3.989640228,4.312938871,2.331217935,0.428960324
KUMLIO_spec_1_LB_C,N1([C]N([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1,7,0,11.62818432,124.5087051,-0.40832,-0.1049,-11.11095885,-2.85447586,-6.982717354,8.256482988,2.952730704,0.338669557,0.191024028,2.171085761,1.861341686,13.88501188,14.38041893,-1614.158901,-1613.757269,-1614.280158,10.928969,3.29957273,3.814698138,7.114270867,6.633925955,0.150740302
KUMWUK_spec_0_LB_E,O1[C@H]2CCN[C@H]2[C@H](OC1(C)C)[C@@H]1OC(O[C@H]1CO)(C)C,8,0,22.30233955,6.82047081,-0.31848,0.0891,-8.666286672,2.42453574,-3.120875466,11.09082241,0.439095646,2.277408141,2.635696204,1.707022972,2.022092238,13.42094909,14.54116948,-979.484953,-979.165888,-979.401653,8.682205341,-2.26670962,5.47445748,3.20774786,0.939786853,1.064071067
KUMZIB_spec_1_LB_C,S1[C]N(C(=C1CCO)C)Cc1ccccc1,7,0,9.685708046,-64.36506653,-0.44659,-0.14138,-12.15233913,-3.847147732,-7.999743429,8.305191394,3.852764608,0.259553879,-0.85035625,2.464459088,1.483036309,14.1783852,14.00211356,-1032.996891,-1032.551775,-1033.142342,12.11222952,3.957925341,4.077152091,8.035077432,7.917593936,0.126300996
KUQQOE_spec_0_LB_E,c1ccccc1CN1c2ccccc2[C@]2(C1=O)[C@]1(C(=O)N(c3ccccc13)Cc1ccccc1)N[C@H]([C@@H]2C(=O)OC)c1ccccc1,8,0,15.44467926,121.974968,-0.29447,0.02057,-8.012940958,0.559738498,-3.72660123,8.572679456,0.809989269,1.234584258,3.289041918,1.916869728,1.977053166,13.63079584,14.49613041,-2009.420277,-2009.136431,-2009.410393,7.723847044,-0.268957478,3.996402261,3.727444783,1.738294059,0.57527666
KUTCOS_spec_0_LB_E,O=C([C@H]1NC([C@H]([NH3+])C1)=O)[O-],8,0,40.42662048,-114.5811691,-0.2692,0.01802,-7.32530888,0.490349428,-3.417479726,7.815658308,0.74716468,1.33839303,3.976673996,1.388680813,2.685069646,13.10260693,15.20414689,-530.541086,-530.262702,-530.53022,7.575218378,-0.295679072,3.935448725,3.639769653,1.683152805,0.594123122
KUVGEO_spec_0_BA_2H,S=C(Nc1c(C(OCC)=O)cccc1)NC(c2ccc([N+]([O-])=O)cc2)=O,2,0,-44.06145096,-52.29124451,-0.30407,-0.05225,-8.274170398,-1.42179565,-4.847983024,6.852374748,1.714948486,0.583107894,3.027812478,1.663672352,2.125805364,13.37759847,14.64488261,-1595.426722,-1595.127227,-1595.479067,8.149678243,1.424380733,3.362648755,4.787029488,3.407381054,0.293480531
KUYYOT_spec_0_BA_2H,N(C(=S)NCCO)c1cccc(c1)OC,2,0,9.97059536,-94.51404572,-0.29113,0.02234,-7.922054882,0.607902676,-3.657076103,8.529957558,0.783954992,1.275583433,3.379927994,1.504424614,2.306074052,13.21835073,14.8251513,-1047.676738,-1047.385087,-1047.658609,7.936232022,-0.493315471,4.214773746,3.721458276,1.642941298,0.608664474
LABDEA_spec_0_LB_E,[C@H]1(CCc2n1c(=O)ccn2)C(=O)Nc1ccc(cc1)C[C@@H]1CC[C@H]([C@@H](c2ccccc2)O)N1,8,0,-4.272444725,54.13702774,-0.28985,0.00683,-7.88722429,0.185853862,-3.850685214,8.073078152,0.91834715,1.088912837,3.414758586,1.813327429,1.904873369,13.52725354,14.42395062,-1452.423926,-1452.14161,-1452.421493,7.682213602,-0.066205336,3.874209469,3.808004133,1.871465081,0.534340721
LAGCUR_spec_0_BB,O=c1c(cccc2)c2[nH]n1/N=C/c3ccccc3N=P(c4ccccc4)(c5ccccc5)c6ccccc6,4,0,-57.42964172,45.19924164,-0.25168,0.00356,-6.848565152,0.096872584,-3.375846284,6.945437736,0.820418998,1.218889376,4.453417724,1.824096357,2.018835008,13.53802247,14.53791225,-1870.029324,-1869.792351,-1870.032798,6.448367092,0.094532404,3.176917344,3.271449748,1.68439753,0.593684081
LAGDOQ_spec_0_LB,P(=O)(C[C@H](c1ccccc1)c1[n+]([O-])c2c(cccc2)cc1)(c1ccccc1)c1ccccc1,6,0,-34.33405304,83.90950012,-0.28205,-0.01243,-7.67497537,-0.338237702,-4.006606536,7.336737668,1.094007763,0.914070296,3.627007506,1.785988083,2.364987634,13.4999142,14.88406488,-1666.131624,-1665.862486,-1666.152286,7.323621773,0.562241947,3.380689913,3.94293186,2.299340083,0.434907392
LAHBIH_spec_0_BB,O=C(OC)[C@H]1C(c2ccccc2)(c3ccccc3)N=P(c4ccccc4)(c5ccccc5)C1,4,0,-33.57358551,83.77651978,-0.28286,0.02444,-7.697016604,0.665046616,-3.515984994,8.36206322,0.73918064,1.352849285,3.604966272,1.789612604,2.683623317,13.50353872,15.20270056,-1667.344405,-1667.082766,-1667.32807,7.119563485,-0.444498219,3.782030852,3.337532633,1.472637917,0.679053546
LAHBUT_spec_0_BB,O=C(OC)C1=C(C(OC)=O)C(c2ccccc2)(c3ccccc3)N=P1(C(C)C)C(C)C,4,0,0.824255228,75.58188629,-0.28071,-0.00545,-7.638512094,-0.14830213,-3.893407112,7.490209964,1.011895462,0.988244377,3.663470782,1.81087557,2.653176325,13.52480168,15.17225357,-1667.808724,-1667.546498,-1667.830257,7.135536576,0.585943076,3.27479675,3.860739826,2.27576139,0.439413378
LAHCAA_spec_0_BB,N#C[C@H](C1)C(c2ccccc2)(c3ccccc3)N=P1(c4ccccc4)c5ccccc5,4,0,-36.10313416,83.390625,-0.29322,0.01585,-7.978926708,0.43130069,-3.773813009,8.410227398,0.846687251,1.181073648,3.323056168,1.756688375,2.497759792,13.47061449,15.01683704,-1531.684809,-1531.411932,-1531.676726,7.425365198,-0.219949746,3.822657472,3.602707726,1.697706772,0.58902987
LAHSEW_spec_1_BA_2H,c1(c[n+]([O-])ccc1)NC(=O)Nc1c[n+]([O-])ccc1,2,0,-9.315036774,-133.8270721,-0.29728,0.00533,-8.089404992,0.145036762,-3.972184115,8.234441754,0.958064136,1.043771458,3.212577884,1.497065255,1.806922234,13.21099137,14.32599948,-869.795341,-869.495945,-869.776697,8.146984314,-0.507329342,4.327156828,3.819827486,1.685989508,0.593123501
LAHSOG_spec_1_BA_2H,c1c[n+]([O-])ccc1NC(=O)Nc1cc[n+](cc1)[O-],2,0,-9.717682838,-133.6333466,-0.27939,-0.00152,-7.602593046,-0.041361328,-3.821977187,7.561231718,0.965947756,1.035252677,3.69938983,1.501593283,1.976107393,13.2155194,14.49518464,-869.797673,-869.518455,-869.775638,7.597912685,-0.599603199,4.098757942,3.499154743,1.493633448,0.669508306
LAJFAF_spec_0_BA_2H,[O-][N+](c1ccc(NC(NCCOC)=O)cc1)=O,2,0,14.0863142,-107.3416824,-0.31745,-0.02203,-8.63825893,-0.599467142,-4.618863036,8.038791788,1.326934215,0.753616862,2.663723946,1.547142689,1.710828879,13.2610688,14.22990613,-854.017946,-853.703553,-854.037074,8.55507368,0.520499659,4.017287011,4.53778667,2.562862425,0.390188716
LAJNEP_spec_0_LB_E,O=C1[C@]2([C@@H]3Cc4ccccc4[C@]3(O[Si](C)(C)C)[C@]2(NC1=O)c1ccccc1)C(=O)OCC,8,0,-6.362442017,83.25991058,-0.32458,-0.00415,-8.832276212,-0.11292731,-4.472601761,8.719348902,1.147113548,0.871753282,2.469706664,1.798075975,1.851209856,13.51200209,14.3702871,-1689.462434,-1689.14627,-1689.47362,8.60326507,0.30438672,4.149439175,4.453825895,2.390270621,0.41836267
LAJNIT_spec_0_LB_E,N1[C@]2([C@@]3(c4c(CC[C@@H]3[C@@]2(C(=O)OCC)C(=O)C1=O)cccc4)O[Si](C)(C)C)c1ccccc1,8,0,-6.140971184,83.37390137,-0.3229,-0.00308,-8.78656106,-0.083811112,-4.435186086,8.702749948,1.130152867,0.884836051,2.515421816,1.818097711,1.858597009,13.53202383,14.37767425,-1728.78018,-1728.466121,-1728.791483,8.545985073,0.307570454,4.119207309,4.426777763,2.37865685,0.420405322
LAJNUF_spec_0_LB_E,[Si](O[C@@]12[C@H](CCCC1)[C@]1([C@@]2(NC(=O)C1=O)c1ccccc1)C(=O)OCC)(C)(C)C,8,0,-1.369539976,76.71380615,-0.32416,0.00148,-8.820847424,0.040272872,-4.390287276,8.861120296,1.087595119,0.919459809,2.481135452,1.788998127,1.870633069,13.50292424,14.38971032,-1576.348194,-1576.028896,-1576.35475,8.688545597,0.178397938,4.255073829,4.433471768,2.309674603,0.432961422
LAJWEC_spec_1_LB_E,S1[C@@]2([C@@H]([C@@]3(NC2=S)c2c(N(C3=O)Cc3ccccc3)ccc(OC)c2)c2ccccc2)C(=O)c2c1cccc2,8,0,-27.0296402,90.63085175,-0.28923,-0.01172,-7.870353222,-0.318917608,-4.094635415,7.551435614,1.110122634,0.90080138,3.431629654,1.829465549,2.231327285,13.54339166,14.75040453,-2365.5096,-2365.224405,-2365.530929,7.760555223,0.580391951,3.590081636,4.170473587,2.422347414,0.4128227
LAKWON_spec_1_BA_2H,FC(F)(F)c1cc(NC(=S)N[C@@H](C(C)(C)C)C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F,2,0,26.9820118,97.710495,-0.30737,0.00324,-8.363968018,0.088164936,-4.137901541,8.452132954,1.012893979,0.987270159,2.938014858,1.903334208,2.739224887,13.61726032,15.25830213,-2476.26425,-2475.964219,-2476.269798,8.164263553,0.150968847,4.006647353,4.1576162,2.157136746,0.463577472
LALQUK_spec_1_BB,O=C(N(c1ccccc1)C2=O)C(Cl)=C2N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-62.91144943,30.25719261,-0.27859,-0.01122,-7.580823926,-0.305311908,-3.943067917,7.275512018,1.068501059,0.935890509,3.72115895,1.759914431,2.058592326,13.47384055,14.57766957,-2140.601486,-2140.336402,-2140.624516,7.213306758,0.626678542,3.293314108,3.91999265,2.332960336,0.428639949
LAMVUT_spec_0_BA_2H,N(C(=O)c1c(C)cccc1)C(=S)Nc1ccc(C(F)(F)F)cc1,2,0,-60.82080841,-87.80012512,-0.31039,-0.02169,-8.446146446,-0.590215266,-4.518180856,7.85593118,1.299270435,0.769662707,2.85583643,1.619134653,1.922774081,13.33306077,14.44185133,-1500.114595,-1499.809348,-1500.142091,8.306198216,0.748204654,3.778996781,4.527201435,2.711771672,0.36876261
LAMWUU_spec_0_BA_2H,N(C(=O)c1ccc(cc1)C)C(=S)Nc1ccc(C(F)(F)F)cc1,2,0,-60.77851486,-87.89401245,-0.30888,-0.02311,-8.405057232,-0.628855454,-4.516956343,7.776201778,1.311880478,0.762264564,2.896925644,1.620666269,2.809335632,13.33459238,15.32841288,-1500.117369,-1499.807598,-1500.146352,8.429302589,0.788668006,3.820317292,4.608985298,2.78023314,0.359682066
LANLIW_spec_0_BB,Clc1ccc(/C=C(C(OCC)=O)\N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,4,0,-59.82507706,47.85351563,-0.252,0.00661,-6.8572728,0.179867354,-3.338702723,7.037140154,0.792007522,1.262614271,4.444710076,1.790408136,2.085637551,13.50433425,14.6047148,-2126.955762,-2126.71904,-2126.959893,6.441537031,0.112410293,3.164563369,3.276973662,1.696688473,0.589383388
LANMUL_spec_0_LB_E,[C@]1(C(=O)OC)([C@@H](N[C@H](C(=O)OC)C1)c1ccccc1)N=C(c1ccccc1)c1ccccc1,8,0,-22.05517387,69.8154068,-0.30612,0.00439,-8.329953768,0.119458046,-4.105247861,8.449411814,0.997291905,1.002715449,2.972029108,1.79757868,1.877675456,13.5115048,14.3967527,-1454.987003,-1454.692138,-1454.99381,8.023689461,0.185228,3.919230731,4.10445873,2.149220425,0.465284988
LAPPOJ_spec_0_BA_2H,N(=C\c1ccc(cc1)Cl)/c1c(NC(=S)Nc2ccccc2)cccc1,2,0,-57.17134476,-21.99139786,-0.28338,-0.02752,-7.711166532,-0.748857728,-4.23001213,6.962308804,1.284990592,0.778215815,3.590816344,1.670812394,3.187836975,13.38473851,15.70691422,-1794.448391,-1794.162593,-1794.485517,7.776963697,1.010250436,3.38335663,4.393607067,2.852756178,0.350538195
LAQFIV_spec_0_LB_E,c1(C(F)(F)F)cc(cc(c1)C(F)(F)F)C([C@@H]1CC(CN1)(F)F)(O[Si](C)(C(C)(C)C(C)C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,8,0,33.29799652,87.61539459,-0.33625,-0.01389,-9.14983325,-0.377966346,-4.763899798,8.771866904,1.293609532,0.773030791,2.152149626,1.915293785,2.04085122,13.6292199,14.55992847,-2941.496388,-2941.167763,-2941.518704,8.942346325,0.607249602,4.167548361,4.774797964,2.735264671,0.365595334
LAVVOU_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)OC)Nc1ccc(cc1)C,2,0,-35.14704514,-52.346138,-0.28639,-0.00799,-7.793072846,-0.217419086,-4.005245966,7.57565376,1.058786196,0.944477746,3.50891003,1.619183657,3.38868641,13.33310977,15.90776366,-1277.54771,-1277.252217,-1277.562332,8.04077822,0.397885091,3.821446565,4.219331655,2.329322067,0.429309461
LAWWUC_spec_0_BA_1H,OC[C@@H]1OC(O[C@@H]1[C@@H](O)[C@H](c1ccccc1)C=C)(C)C,1,0,12.33071041,-1.903319836,-0.31189,0.05743,-8.486963546,1.562750702,-3.462106422,10.04971425,0.596344363,1.676883463,2.81501933,1.641757125,1.806817896,13.35568324,14.32589514,-923.869101,-923.560293,-923.814488,8.403098011,-1.486096188,4.9445971,3.458500911,1.209525095,0.826770775
LECDUT_spec_0_LB_E,O=C(OC)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H]([C@H]1c3ccccc3)[N+]([O-])=O,8,0,-34.10949326,-2.989969254,-0.3167,-0.00543,-8.61785038,-0.147757902,-4.382804141,8.470092478,1.133929304,0.881889194,2.684132496,1.664862461,1.737543493,13.37878858,14.25662074,-3680.738259,-3680.424457,-3680.740687,8.538991743,0.066069279,4.236461232,4.302530511,2.184815083,0.45770464
LECQOZ_LB_C,N1(N=NN(C)[C]1)C(CC(=O)C)(C)C,7,0,38.70582581,-84.40194702,-0.47531,-0.12827,-12.93385053,-3.490406278,-8.212128406,9.443444256,3.570680947,0.280058626,-1.631867658,2.119942274,1.411784868,13.83386839,13.93086211,-607.87794,-607.396912,-608.004181,13.08944532,3.435194347,4.827125486,8.262319833,7.071074621,0.14142122
LEDSOE_spec_0_BA_2H,c1cc(c(c(c1)C)NC(=S)NC(=O)C)C,2,0,9.685594559,-91.38634491,-0.29914,0.01513,-8.140018196,0.411708482,-3.864154857,8.551726678,0.8730221,1.145446376,3.16196468,1.510724113,2.773500865,13.22465023,15.29257811,-1010.601706,-1010.301796,-1010.590841,8.160970974,-0.295651861,4.228311418,3.932659556,1.828840128,0.546794651
LEDSUK_spec_0_BA_2H,c1(c(Cl)cccc1Cl)NC(=S)NC(=O)C,2,0,26.57515907,-129.551651,-0.30314,0.01364,-8.248863796,0.371163496,-3.93885015,8.620027292,0.899912493,1.111219155,3.05311908,1.424035825,2.885625404,13.13796194,15.40470265,-1851.176323,-1850.87181,-1851.166554,8.286225048,-0.265828167,4.276026607,4.010198441,1.88044802,0.531788164
LEDYAW_spec_0_BA_2H,c1(c(ccc(c1)C)C)NC(=S)NC(=O)C,2,0,9.470948219,-92.26487732,-0.29812,0.01492,-8.112262568,0.405994088,-3.85313424,8.518256656,0.87146021,1.147499322,3.189720308,1.510315746,2.508471679,13.22424186,15.02754892,-1010.599912,-1010.301296,-1010.589062,8.125759422,-0.29524369,4.210501556,3.915257866,1.820358448,0.549342357
LEFBEF_spec_0_BA_2H,S=C(Nc1c(Cl)c(ccc1)Cl)NC(=O)C,2,0,26.45791435,-129.2828217,-0.3062,-0.00453,-8.33213068,-0.123267642,-4.227699161,8.208863038,1.088667219,0.918554341,2.969852196,1.4411333,2.011182167,13.15505941,14.53025941,-1851.175257,-1850.870454,-1851.184305,8.294116354,0.246208747,4.023953804,4.270162551,2.265717886,0.441361215
LEFCIK_spec_0_BA_2H,S=C(Nc1sc2c(c1C(=O)OCC)CCC2)Nc1ccccc1,2,0,-19.28251266,-26.32857323,-0.27571,0.00097,-7.502455094,0.026395058,-3.738030018,7.528850152,0.927955009,1.077638453,3.799527782,1.647987957,1.897010467,13.36191407,14.41608771,-1715.06903,-1714.802995,-1715.076784,7.239184799,0.210997196,3.514093802,3.725090997,1.974378563,0.506488481
LEFDAD_spec_0_LB_E,O(C(=O)[C@@H]1[C@@H](NC([C@H]1C(=O)OC)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C#N)C,8,0,-16.25663757,31.0548687,-0.33358,0.00758,-9.077178812,0.206262412,-4.4354582,9.283441224,1.059590349,0.943760956,2.224804064,1.767888449,1.879032107,13.48181456,14.39810935,-1526.117821,-1525.790649,-1526.114346,8.902808161,-0.094559615,4.498683888,4.404124273,2.155776122,0.46387006
LEGCIL_spec_0_BA_2H,N(c1c(cc(cc1)C)C)C(=S)NC(=O)C,2,0,9.123394012,-91.92962646,-0.29744,0.01546,-8.093758816,0.420688244,-3.836535286,8.51444706,0.864354602,1.15693258,3.20822406,1.510065603,2.453233256,13.22399172,14.9723105,-1010.600096,-1010.302325,-1010.58878,8.102765789,-0.307924202,4.205344996,3.897420794,1.806021724,0.553703196
LEJNIY_spec_0_BA_2H,S=C(NC(=O)c1cccc(Cl)c1)Nc1ccccc1,2,0,-46.06017685,-122.1188202,-0.2988,-0.02323,-8.13076632,-0.632120822,-4.381443571,7.498645498,1.280034359,0.78122903,3.171216556,1.547250097,3.070711524,13.26117621,15.58978877,-1583.301298,-1582.995883,-1583.330133,8.310769731,0.784640719,3.763064506,4.547705225,2.747976122,0.363904181
LELBAG_spec_0_BA_2H,S(=O)(=O)(Nc1ccccc1)Nc1ccccc1,2,0,-13.957901,-97.44670105,-0.30972,0.02913,-8.427914808,0.792668082,-3.817623363,9.22058289,0.790310565,1.26532536,2.874068068,1.502832519,1.636441127,13.21675863,14.15551837,-1122.676004,-1122.368928,-1122.648612,8.355967867,-0.745374669,4.550671268,3.805296599,1.59100508,0.628533505
LELBEK_spec_1_BA_2H,S(=O)(=O)(Nc1ccccc1)Nc1ccc(cc1)NS(=O)(=O)Nc1ccccc1,2,0,-49.47278214,-11.82764339,-0.30509,0.01567,-8.301926026,0.426402638,-3.937761694,8.728328664,0.888255229,1.125802547,3.00005685,1.692171421,1.762438102,13.40609754,14.28151535,-2013.105828,-2012.806782,-2013.095738,8.137460324,-0.274563026,4.206011675,3.931448649,1.837404372,0.544246011
LELBUA_spec_1_BA_1H,Fc1c2c(c(c(O)c(c2c(F)c(F)c1F)c1c(O)c(F)c(c2c1c(F)c(c(c2F)F)F)F)F)F,1,0,-74.29805756,-98.2029953,-0.30931,-0.01524,-8.416758134,-0.414701736,-4.415729935,8.002056398,1.218353751,0.820779678,2.885224742,1.601821799,1.675607001,13.31574791,14.19468425,-2112.014402,-2111.708125,-2112.032666,8.334225958,0.49698901,3.918618474,4.415607484,2.48781421,0.401959276
LENBUC_spec_1_BA_1H,c1(c2c(c(cc3ccccc23)Br)O)c(c(cc2ccccc12)Br)O,1,0,-81.84375,5.851485252,-0.30066,-0.00402,-8.181379524,-0.109389828,-4.145384676,8.071989696,1.064434839,0.93946568,3.120603352,1.60056416,1.700618641,13.31449028,14.21969589,-6068.275618,-6067.981895,-6068.283951,7.992614042,0.226752596,3.882930723,4.109683319,2.174838825,0.459804188
LENLUM_spec_0_BA_2H,C(=S)(NC(=O)c1ccccc1)NCc1ccccc1,2,0,-49.92074585,-82.72583771,-0.3005,-0.00958,-8.1770257,-0.260685212,-4.218855456,7.916340488,1.124177351,0.889539359,3.124957176,1.573669903,2.957855183,13.28759602,15.47693243,-1163.01045,-1162.709672,-1163.024271,8.184590469,0.376088759,3.904250855,4.280339614,2.34632813,0.426197848
LEPHIZ_spec_1_BA_1H,c1c([C@H]2O[C@H]([C@H](C(=O)O)O2)C(=O)O)ccc(c1)C(=O)O,1,0,-13.46755123,-112.6516495,-0.34596,-0.0029,-9.414055944,-0.07891306,-4.746484502,9.335142884,1.20668293,0.828718113,1.887926932,1.528457138,1.613352997,13.24238325,14.13243024,-1065.205053,-1064.861061,-1065.20914,9.360503909,0.111212992,4.624645459,4.73585845,2.42487294,0.412392742
LEQCER_spec_0_BA_1H,c1(c2ccccc2ccc1[C@H](C(F)(F)F)O)c1c2ccccc2ccc1[C@H](C(F)(F)F)O,1,0,-81.02833557,18.15411186,-0.30329,-0.00742,-8.252945506,-0.201908588,-4.227427047,8.051036918,1.109865699,0.901009916,3.04903737,1.719811174,1.833378729,13.43373729,14.35245597,-1673.879263,-1673.583291,-1673.895085,8.053812481,0.430538771,3.811636855,4.242175626,2.360672688,0.42360807
LESCOD_spec_0_LB_E,N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F)C)C(=O)OC,8,0,-37.42173004,-12.58434963,-0.336,0.02287,-9.1430304,0.622324718,-4.260352841,9.765355118,0.929336727,1.076036243,2.158952476,1.640975016,1.69404608,13.35490113,14.21312333,-1328.834233,-1328.502463,-1328.815315,9.027926178,-0.514785265,4.771355722,4.256570456,1.898662886,0.526686442
LETLIH_spec_0_BA_2H,O=C(N[C@@]12C[C@@]3(NC(=O)Nc4ccc5c(c4)cccc5)C[C@@H](C1)C[C@H](C3)C2)Nc1cc2c(cc1)cccc2,2,0,17.78139687,84.05245972,-0.27398,0.01941,-7.455379372,0.528173274,-3.463603049,7.983552646,0.751328801,1.330975198,3.846603504,1.862306338,1.963790185,13.57623245,14.48286743,-1608.305598,-1608.032634,-1608.289737,7.42773259,-0.431600016,3.929666303,3.498066287,1.556934712,0.64228769
LETLON_spec_0_BA_2H,c1(ccc2ccccc2c1)NC(=O)NCCCNC(=O)Nc1ccc2ccccc2c1,2,0,-48.29852676,37.9161644,-0.27889,0.01629,-7.588987346,0.443273706,-3.57285682,8.032261052,0.794627177,1.258451798,3.71299553,1.763595364,1.953509702,13.47752148,14.47258695,-1336.69131,-1336.415754,-1336.67782,7.498264539,-0.367081786,3.932673162,3.565591376,1.616386785,0.618663806
LETMAA_spec_3_BA_2H,C1[C@]2(C[C@H]3C[C@@]1(C[C@@H](C2)C3)NC(=O)Nc1ccccc1)NC(=O)Nc1ccccc1,2,0,15.18021488,74.13014984,-0.29353,0.05467,-7.987362242,1.487647238,-3.249857502,9.47500948,0.557338428,1.794241971,3.314620634,1.77895537,1.945682988,13.49288149,14.46476023,-1301.025477,-1300.734904,-1300.973055,7.906898132,-1.426476011,4.666687071,3.240211061,1.12488448,0.888980173
LEVYIU_spec_0_BB,O=C(c1ccccc1)N=P(c2ccccc2)(C(/C(C(OC)=O)=C/C(OC)=O)=C(c3ccc(C)cc3)\N)c4ccccc4,4,0,-12.01898384,90.29911804,-0.28886,-0.00855,-7.860285004,-0.23265747,-4.046471237,7.627627534,1.073330429,0.931679539,3.441697872,1.885602497,2.135726129,13.59952861,14.65480337,-2141.376707,-2141.107137,-2141.398631,7.335377098,0.596582734,3.369397182,3.965979916,2.334096552,0.428431291
LEVYOA_spec_0_BB,N/C(C1CCCCC1)=C(\C(C(OC)=O)=C\C(OC)=O)P(c2ccccc2)(c3ccccc3)=NC(c4ccccc4)=O,4,0,15.36446953,104.8274765,-0.2925,-0.00268,-7.9593345,-0.072926552,-4.016130526,7.886407948,1.02260145,0.977898086,3.342648376,1.90104029,2.06077787,13.6149664,14.57985512,-2105.704124,-2105.42915,-2105.719695,7.482427504,0.423708709,3.529359397,3.953068106,2.21382207,0.451707485
LEXKEG_spec_1_BB,c1(c(P(c2ccccc2)(c3ccccc3)=Nc4ccccc4)ccc5)c5c(cccc6P(c7ccccc7)(c8ccccc8)=Nc9ccccc9)c6o1,4,0,24.6786747,131.6714783,-0.24942,-0.00657,-6.787067388,-0.178778898,-3.482923143,6.60828849,0.917843829,1.089509967,4.514915488,1.968896094,2.300312767,13.68282221,14.81939001,-2718.285665,-2718.051328,-2718.305494,6.376637842,0.539574851,2.918531496,3.458106346,2.048718597,0.488109983
LEXKIK_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6c(P(c7ccccc7)(c8ccccc8)=Nc9c(C)cccc9)cccc65)cccc1,4,0,26.54546738,131.8877411,-0.25553,-0.0085,-6.953329042,-0.2312969,-3.592312971,6.722032142,0.959881789,1.041794949,4.348653834,1.997161814,2.233373789,13.71108793,14.75245103,-2796.928387,-2796.688751,-2796.949553,6.52083105,0.575956492,2.972437279,3.548393771,2.117975448,0.472149005
LEXKOQ_spec_1_BB,CC(C)c1ccccc1N=P(c2ccccc2)(c3ccccc3)c4cccc5c4oc6c(P(c7ccccc7)(c8ccccc8)=Nc9ccccc9C(C)C)cccc65,4,0,38.23785782,133.6911011,-0.2472,-0.00709,-6.72665808,-0.192928826,-3.459793453,6.533729254,0.916028984,1.091668515,4.575324796,2.04562869,2.294011853,13.75955481,14.8130891,-2954.196887,-2953.966908,-2954.217647,6.258050561,0.564908664,2.846570948,3.411479612,2.044247861,0.489177472
LEYHUV_spec_0_BA_2H,S=C(NC(=O)c1sccc1)NCc1ncccc1,2,0,-0.400639206,-130.6040802,-0.3044,-0.02083,-8.28315016,-0.566813462,-4.424981811,7.716336698,1.268766825,0.788166888,3.018832716,1.534531695,2.853719426,13.24845781,15.37279667,-1499.823507,-1499.518985,-1499.847705,8.286469951,0.658461457,3.814004247,4.472465704,2.622302989,0.381344186
LEYJAD_spec_0_BA_2H,O=C(NC(=S)NCc1ncccc1)c1occc1,2,0,-3.127957821,-129.7518616,-0.29341,-0.00346,-7.984096874,-0.094151444,-4.039124159,7.88994543,1.03388066,0.967229622,3.317886002,1.518595943,3.251213211,13.23252206,15.77029046,-1176.840401,-1176.544954,-1176.846964,8.039526496,0.178588418,3.930469039,4.109057457,2.147880192,0.465575316
LEYJEH_spec_0_BA_2H,S=C(NCc1ncccc1)NC(=O)c1c(cc(Cl)cc1)Cl,2,0,-45.99542236,-124.5069427,-0.29794,-0.00911,-8.107364516,-0.247895854,-4.177630185,7.859468662,1.110290957,0.900664816,3.19461836,1.555191583,3.131032928,13.2691177,15.65011017,-2098.266414,-2097.967534,-2098.281566,8.132943232,0.412307133,3.86031805,4.272625182,2.364484702,0.42292513
LEYJIL_spec_0_BA_2H,S=C(NCc1ncccc1)NC(=O)C1CCCCC1,2,0,35.04399872,-28.35977173,-0.29369,0.02289,-7.991716066,0.622868946,-3.68442356,8.614585012,0.787906611,1.269185949,3.31026681,1.610625193,3.225391615,13.32455131,15.74446886,-1182.699279,-1182.402758,-1182.678377,8.068751539,-0.568772683,4.318762111,3.749989428,1.628061508,0.614227408
LIDBUW_spec_1_BA_1H,C(c1ccccc1)NC(=O)c1c(O)c(c2c(c(cc3c2cccc3)C(=O)NCc2ccccc2)O)c2ccccc2c1,1,0,-20.2484417,102.8717575,-0.277,-0.00857,-7.5375578,-0.233201698,-3.885379749,7.304356102,1.033368006,0.967709465,3.764425076,1.871489422,1.957972024,13.58541554,14.47704927,-1799.215362,-1798.949398,-1799.234487,7.23725279,0.520418025,3.358417382,3.878835407,2.239948524,0.446438831
LIDCAD_spec_0_BA_2H,c1cc(c2nnc(NC(=O)Nc3ccc(cc3)Cl)s2)ccn1,2,0,-16.35883713,-136.0648346,-0.30819,-0.01707,-8.386281366,-0.464498598,-4.425389982,7.921782768,1.236090225,0.809002433,2.91570151,1.566600207,1.676278344,13.28052632,14.19535559,-1746.927696,-1746.621725,-1746.949231,8.325899269,0.585997499,3.869950885,4.455948384,2.565339534,0.389811948
LIDJEP_spec_0_BA_2H,N(CCC)C(=O)NCCC,2,0,42.89769363,-78.73953247,-0.31909,0.08901,-8.682885626,2.422086714,-3.130399456,11.10497234,0.441216802,2.266459474,2.61909725,1.462769619,1.7467341,13.17669573,14.26581135,-461.179072,-460.857826,-461.100508,8.741553404,-2.13783643,5.439694917,3.301858487,1.002103026,0.997901388
LIDLUH_spec_0_BA_2H,[O-]/[N+](C(C)(C)C)=C\c1ccc(NC(NC(c2c(F)cccc2F)=O)=O)cc1,2,0,-16.80431175,-12.94193459,-0.26705,-0.00744,-7.26680437,-0.202452816,-3.734628593,7.064351554,0.987171336,1.012995377,4.035178506,1.697273795,2.185419948,13.41119991,14.70449719,-1325.143771,-1324.8851,-1325.154324,7.038800049,0.287161904,3.375819073,3.662980977,1.987285063,0.503199072
LIFSIF_spec_0_BA_PA,P1(=O)(Oc2c(cc3ccccc3c2-c2c3c(cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c2O1)cccc3)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1c(C)cccc1C,3,0,37.18163681,134.6504059,-0.28547,-0.0036,-7.768038358,-0.09796104,-3.932999699,7.670077318,1.008365756,0.991703649,3.533944518,2.096922993,2.145282558,13.81084911,14.6643598,-3669.993015,-3669.722623,-3670.011147,7.357744869,0.493397105,3.432173882,3.925570987,2.244948552,0.445444507
LIFSOL_spec_0_BA_PA,P1(=O)(Oc2c(-c3c4c(cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c3O1)cccc4)c1c(cc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1)Nc1c(C)cc(cc1C)C(C)(C)C,3,0,73.36833191,138.3329926,-0.28497,-0.00335,-7.754432658,-0.09115819,-3.922795424,7.663274468,1.004030588,0.995985593,3.547550218,2.136801792,2.180910408,13.85072791,14.69998765,-3827.26455,-3826.994903,-3827.282647,7.337472376,0.492444706,3.422513835,3.914958541,2.239129061,0.446602216
LIGBEJ_spec_1_LB,ClC1=CC=CC(C=CC2C3=C(C=CC=C4)C4=CC=C3)=C1N2P5OC6=C(C7=C(C=CC=C8)C8=CC=C7O5)C9=C(C=CC=C9)C=C6,6,0,-23.4990654,108.5541687,-0.28174,-0.00178,-7.666539836,-0.048436292,-3.857488064,7.618103544,0.976635069,1.023923911,3.63544304,1.861337587,1.942331472,13.5752637,14.46140872,-2508.069087,-2507.797229,-2508.081419,7.397636781,0.335570985,3.531032898,3.866603883,2.117032894,0.472359217
LIKKUL_spec_0_LB,[P@]12(=O)N(CC[N@@](CCN2C)CCN1C)C,6,0,47.99868774,-11.88288689,-0.27565,0.09851,-7.50082241,2.680595014,-2.410113698,10.18141742,0.285257337,3.505606592,3.801160466,1.594977781,2.479523018,13.3089039,14.99860026,-991.300367,-991.029362,-991.204638,7.374425457,-2.604920111,4.989672784,2.384752673,0.569881589,1.754750493
LIKNEY_spec_0_BA_2H,Clc1cc(NC(=O)N[C@H]2C(=O)N(c3c(ccc(c3)C)[C@H](C2)c2ccccc2)CC(=O)OC(C)(C)C)ccc1,2,0,2.726816177,85.33211517,-0.29861,0.03056,-8.125596154,0.831580384,-3.647007885,8.957176538,0.742458656,1.346876343,3.176386722,1.862419079,1.997449255,13.57634519,14.5165265,-2087.99345,-2087.699876,-2087.972553,7.988559544,-0.568636626,4.278598085,3.709961459,1.608449047,0.621716928
LIKZEK_spec_1_LA,CC(C)(C)[C@H](c(ccc1)c2c1cc(cccc3)c3c2)Oc4ccc(O[C@@H](c5c6cc(OC)ccc6ncc5)[C@@H]7[N@@+]8(C)C[C@H](CC)[C@@H](CC8)C7)nn4,5,1,66.89955902,124.2055969,-0.3593,-0.10826,-9.77705602,-2.945906164,-6.361481092,6.831149856,2.962051963,0.3376038,1.524926856,2.072786164,2.029167583,13.78671228,14.54824483,-2150.73986,-2150.390672,-2150.857698,9.501894343,3.206536953,3.147678695,6.354215648,6.4136242,0.155918085
LIPCAP_spec_0_BA_2H,[C@@]12(C[C@H]3C[C@H](C[C@@H](C1)C3)C2)NC(=O)NCC(=O)O,2,0,64.43540192,13.83624744,-0.3266,0.07011,-8.88724324,1.907791254,-3.489725993,10.79503449,0.564064316,1.772847476,2.414739636,1.603578618,1.804793545,13.31750473,14.32387079,-842.749761,-842.427416,-842.67078,8.771458733,-2.149183583,5.460321158,3.311137575,1.003936556,0.996078879
LIPGOI_spec_0_LB_E,[C@@]1(CCCN1)(C(=O)OC)[C@H](C=C)c1c(cc(c(c1)OC)Br)Br,8,0,1.772214651,-7.719417572,-0.29863,0.03208,-8.126140382,0.872941712,-3.626599335,8.999082094,0.73075357,1.368450379,3.175842494,1.638894181,1.77146929,13.3528203,14.29054654,-6050.021914,-6049.729913,-6050.000596,7.945756011,-0.580092625,4.262924318,3.682831693,1.59083862,0.628599273
LIPSUZ_spec_0_LB_E,N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@]1(C(=O)OC)C)C)c1ccccc1,8,0,-26.78194809,2.461341381,-0.31521,0.03391,-8.577305394,0.922738574,-3.82728341,9.500043968,0.770948974,1.297102706,2.724677482,1.633684543,1.942514294,13.34761066,14.46159154,-1031.050023,-1030.740087,-1031.020393,8.43379247,-0.806273782,4.620033126,3.813759344,1.574096975,0.635284875
LITSIR_spec_0_LB,[O-][n+]1c(cccc1C(C(=O)N(c1ccccc1)c1ccccc1)C(=O)N(c1ccccc1)c1ccccc1)C,6,0,-25.69982529,94.68587494,-0.29328,0.01532,-7.980559392,0.416878648,-3.781840372,8.39743804,0.851588099,1.174276626,3.321423484,1.840597338,2.397675465,13.55452345,14.91675271,-1663.718887,-1663.43766,-1663.71255,7.652580388,-0.172438642,3.912509515,3.740070873,1.787616117,0.55940422
LITSOX_spec_1_LB,O=C(N(c1ccccc1)c1ccccc1)[C@H](c1[n+]([O-])cccc1)O,6,0,-43.24913406,-14.47918701,-0.29175,0.01226,-7.93892595,0.333611764,-3.802657093,8.272537714,0.873988217,1.144180186,3.363056926,1.632621905,1.804261828,13.34654802,14.32333907,-1068.803946,-1068.519921,-1068.794629,7.728717885,-0.253528614,3.991123249,3.737594636,1.750085476,0.571400662
LITTAK_spec_0_LB,[O-][n+]1c(C)cccc1[C@@H](O)C(=O)N(c1ccccc1)c1ccccc1,6,0,-40.72380829,-4.879561424,-0.29016,0.01653,-7.895659824,0.449804442,-3.722927691,8.345464266,0.830402609,1.204235138,3.406323052,1.661832624,1.826158308,13.37575874,14.34523555,-1108.129459,-1107.847275,-1108.117686,7.678621698,-0.320359812,3.999490755,3.679130943,1.692216,0.590941109
LIVLAG_spec_0_LB_E,O(C(=O)[C@@H]1[C@@H]([C@H]([C@@H](N1)c1ccccc1)C(=O)[Si](C)(C)C)c1ccccc1Br)C,8,0,9.29494381,42.72670364,-0.30121,0.01773,-8.196345794,0.482458122,-3.856943836,8.678803916,0.857031447,1.166818328,3.105637082,1.754342706,1.886621616,13.46826882,14.40569886,-3998.242078,-3997.948399,-3998.233558,7.991416741,-0.231841128,4.111628934,3.879787806,1.830509716,0.546295926
LIWBOJ_spec_0_BA_2H,O=S(NC(NC1=NC(OC)=CC(OC)=N1)=O)(Cc2ccccc2C(OC)=O)=O,2,0,-42.78231049,-49.04643631,-0.32401,0.01702,-8.816765714,0.463138028,-4.176813843,9.279903742,0.939976015,1.063856932,2.485217162,1.693031679,1.897944676,13.40695779,14.41702192,-1764.446585,-1764.127015,-1764.4344,8.695947098,-0.331570909,4.513759004,4.182188095,1.937486831,0.51613254
LIWFIH_spec_0_LB_E,O[C@H]1CC(=O)N[C@H]1c1ccc(OC)cc1,8,0,13.95756531,-76.09590149,-0.3083,0.03631,-8.38927462,0.988045934,-3.700614343,9.377320554,0.730195072,1.369497054,2.912708256,1.490355388,1.641425617,13.2042815,14.16050286,-707.469556,-707.162281,-707.4354,8.361382935,-0.929432578,4.645407757,3.715975178,1.486249674,0.672834462
LIWPIT_spec_0_LB_E,N1C(=O)CC(=O)C21CCC2,8,0,35.13715363,-115.7090683,-0.33792,0.02453,-9.195276288,0.667495642,-4.263890323,9.86277193,0.921686156,1.084968016,2.106706588,1.351588344,1.507161336,13.06551446,14.02623858,-477.388487,-477.041128,-477.360127,9.452124693,-0.771715304,5.111919998,4.340204694,1.842495265,0.542742236
LIWPOZ_spec_0_LB_E,N1C2(C(=O)CC1=O)CCN(CC2)C(=O)OCc1ccccc1,8,0,-1.920728803,-19.143713,-0.33065,0.02012,-8.99744941,0.547493368,-4.224978021,9.544942778,0.935073143,1.069435058,2.304533466,1.637967291,1.789824745,13.35189341,14.30890199,-1031.04921,-1030.721591,-1031.02832,8.914971657,-0.568446146,4.741708901,4.173262755,1.836481571,0.544519485
LIWRUF_spec_0_BA_2H,C(CNC(=O)Nc1ccc(cc1)OC)C[Si](OCC)(OCC)OCC,2,0,15.01375866,11.01212215,-0.27188,0.05542,-7.398235432,1.508055788,-2.945089822,8.90629122,0.486934115,2.053665927,3.903747444,1.754838799,1.891265212,13.46876491,14.41034246,-1441.24908,-1440.979387,-1441.196177,7.3387241,-1.439564694,4.389144397,2.949579703,0.991083869,1.008996343
LIWSAM_spec_0_BA_2H,[Si](OCC)(OCC)(OCC)CCCNC(=O)Nc1ccc(cc1)O,2,0,15.00043106,11.10723686,-0.27566,0.05256,-7.501094524,1.430231184,-3.03543167,8.931325708,0.515816225,1.938674961,3.800888352,1.732422555,1.876411745,13.44634867,14.39548899,-1401.946438,-1401.67122,-1401.894915,7.489067085,-1.402012962,4.445540024,3.043527062,1.041837091,0.959842962
LIWZEW01_spec_0_BA_2H,O=C(OCC)NC(Nc1ccc([N+]([O-])=O)cc1)=S,2,0,16.15412712,-114.2899628,-0.31796,-0.03437,-8.652136744,-0.935255818,-4.793696281,7.716880926,1.4889127,0.67163105,2.649846132,1.540821756,1.842304333,13.25474787,14.36138158,-1251.037957,-1250.723834,-1251.071844,8.547726602,0.922112712,3.812806945,4.734919657,2.940020893,0.340133637
LIXGAA_spec_0_BB,O=C1C(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=CC=CC=C1,4,0,-60.16824722,28.35233307,-0.25748,0.00205,-7.006391272,0.05578337,-3.475303951,7.062174642,0.855100459,1.169453238,4.295591604,1.713692966,2.121794933,13.42761908,14.64087218,-1436.029004,-1435.783258,-1436.03595,6.687092704,0.189010384,3.24904116,3.438051544,1.819028729,0.549743929
LIXGOO_spec_0_LB_E,O=C1N[C@H]2C[C@@H]1[C@H]1O[C@@H]21,8,0,40.13718796,-120.0578995,-0.33243,0.08224,-9.045885702,2.237865536,-3.404010083,11.28375124,0.513450022,1.947609226,2.256097174,1.243365334,1.65698282,12.95729145,14.17606007,-438.026763,-437.685009,-437.93994,9.299604796,-2.362575382,5.831090089,3.468514707,1.031590499,0.9693769
LIYLAI_spec_0_BA_2H,C[NH+]([C@@H]1CCCC[C@H]1NC(Nc2c(C#Cc3c(/C([O-])=C/C(c4ccccc4)=O)cccc3)cccc2)=O)C,2,0,22.39671135,88.20068359,-0.26636,-0.00156,-7.248028504,-0.042449784,-3.645239144,7.20557872,0.922047273,1.084543092,4.053954372,1.875502082,1.992567485,13.5894282,14.51164473,-1629.267983,-1629.011585,-1629.279644,6.976948537,0.317312135,3.329818201,3.647130336,1.997340228,0.500665828
LIYLIQ_spec_0_BA_2H,c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)Nc1ccccc1C#Cc1ccccc1C(=O)CC(=O)c1ccccc1,2,0,-61.87591934,82.01096344,-0.28562,-0.04223,-7.772120068,-1.149137422,-4.460628745,6.622982646,1.502133545,0.665719771,3.529862808,1.847379023,1.96337893,13.56130514,14.48245618,-2165.849258,-2165.573426,-2165.902608,7.505774885,1.45172819,3.027023347,4.478751537,3.313356561,0.301808749
LIZDAA_spec_0_LB_E,N(c1ccccc1)[C@H]1C[C@@H](C(=O)OC)NC1=O,8,0,18.80438805,-73.76589966,-0.27957,0.05383,-7.607491098,1.464789662,-3.071350718,9.07228076,0.519891055,1.92347991,3.694491778,1.518007321,1.942318671,13.23193344,14.46139592,-800.956409,-800.678895,-800.901383,7.55154446,-1.497334496,4.524439478,3.027104982,1.012651911,0.98750616
LIZWIA_spec_0_LB_E,[C@@H]12[C@@H](NC([C@@H]1C(=O)N(C2=O)Cc1ccccc1)(C)C)Cc1ccc(Br)cc1,8,0,7.510651112,23.36991119,-0.31519,0.0346,-8.576761166,0.94151444,-3.817623363,9.518275606,0.765592884,1.30617724,2.72522171,1.722200751,1.799036282,13.43612687,14.31811353,-3686.46011,-3686.147378,-3686.423349,8.509875545,-1.000318275,4.75509691,3.754778635,1.482447452,0.674560167
LOCTIJ_spec_0_LB_E,Clc1c([C@@H]2N[C@H](C(=O)OC)[C@@H]([Si](C)(c3ccccc3)C)C2(C(=O)OCC)C(=O)OCC)cccc1,8,0,-2.17560482,77.09695435,-0.31539,0.03933,-8.582203446,1.070224362,-3.755989542,9.652427808,0.730772492,1.368414946,2.71977943,1.841702309,2.074648073,13.55562842,14.59372532,-2266.02017,-2265.714757,-2265.988044,8.310715308,-0.874193436,4.592454372,3.718260936,1.505236989,0.664347214
LODFOB_spec_0_BA_2H,C1(=C(NCCc2ccc(cc2)O)C(=O)C1=O)NCCN(C)C,2,0,26.32497978,-23.54083633,-0.27684,0.03765,-7.533203976,1.02450921,-3.254347383,8.557713186,0.618785455,1.616069015,3.7687789,1.651271311,1.852261962,13.36519743,14.37133921,-1012.287033,-1012.014028,-1012.253631,7.428848257,-0.908915183,4.16888172,3.259966537,1.274608221,0.784554802
LOGHEV_spec_0_LB_E,O=C1OCC[C@]12N[C@@H]([C@@H]([C@H]2c3ccccc3)[N+]([O-])=O)c4ccccc4,8,0,-25.64774132,24.71292305,-0.32292,-0.00433,-8.787105288,-0.117825362,-4.452465325,8.669279926,1.143373362,0.874604948,2.514877588,1.676294479,1.780075058,13.39022059,14.2991523,-1145.237035,-1144.918929,-1145.239056,8.656109608,0.05499424,4.300557684,4.355551924,2.205624707,0.453386289
LOLBOE_spec_1_LB,[O-][n+]1cccc2ccc3c(c12)c1c(ccc2ccccc12)cc3,6,0,-79.64846802,6.981387138,-0.27098,-0.01741,-7.373745172,-0.473750474,-3.923747823,6.899994698,1.115638319,0.896347842,3.928237704,1.609407471,2.076916056,13.32333359,14.5959933,-937.995279,-937.729947,-938.018495,7.220055185,0.631739862,3.294157661,3.925897524,2.339394915,0.427460962
LOLCAR_spec_0_LB,[O-][n+]1cccc2ccc3ccc4ccc5c6c(c7ccccc7c5c4c3c12)cccc6,6,0,-73.03303528,34.44155121,-0.26913,-0.0219,-7.323404082,-0.59592966,-3.959666871,6.727474422,1.165293299,0.858153051,3.978578794,1.726216694,2.096356516,13.44014281,14.61543376,-1245.274637,-1245.008389,-1245.30448,7.244980827,0.81206981,3.216455508,4.028525319,2.522810622,0.3963833
LOLCOE_spec_0_BA_1H,O1[C@H](c2ccccc2)O[C@@H]([C@H]1CO)CO,1,0,20.44058609,-82.0230484,-0.33343,0.04349,-9.073097102,1.183423786,-3.944836658,10.25652089,0.75862646,1.318171792,2.228885774,1.50098855,1.649874762,13.21491466,14.16895201,-728.513822,-728.179998,-728.471155,9.083818394,-1.161028804,5.122423599,3.961394795,1.531760154,0.652843722
LOLMUW_spec_0_LB_E,Clc1cc2c(N(C(=O)[C@]32[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)NC3=S)C)cc1,8,0,-30.32003784,-5.139600277,-0.29377,0.01736,-7.993892978,0.472389904,-3.760751537,8.466282882,0.835269286,1.197218689,3.308089898,1.684547482,3.056988769,13.3984736,15.57606601,-2041.52932,-2041.237716,-2041.520639,7.934953085,-0.236222163,4.085587624,3.849365461,1.813400643,0.551450119
LOLQAE_spec_0_LB_E,COc1ccc([C@@H]2[C@@H](C(OC)=O)NC(c3ccccc3)(c4ccccc4)[C@H]2[N+]([O-])=O)cc1,8,0,-23.40571404,65.17245483,-0.3009,-0.00226,-8.18791026,-0.061497764,-4.124704012,8.126412496,1.04678314,0.955307705,3.114072616,1.776424574,1.870725218,13.49035069,14.38980246,-1452.707329,-1452.412228,-1452.711375,8.030111351,0.110097325,3.960007013,4.070104338,2.091631311,0.478095731
LOLQEK_spec_1_LB_E,C1(=O)[C@]2([C@@H]3C[C@H]([C@H]([C@H](C2)N3)CO)CC(=O)C)c2ccc(cc2N1C)OC,8,0,35.88272476,51.66140366,-0.27911,0.04444,-7.594973854,1.209274616,-3.192849619,8.80424847,0.578941447,1.727290395,3.707009022,1.732147004,1.93746336,13.44607312,14.45654061,-1188.27767,-1188.005144,-1188.233834,7.415813996,-1.19283893,4.304326463,3.111487533,1.124607386,0.88919921
LONSIS_spec_0_LB_E,Clc1ccc([C@@H]2[C@@H]([N+]([O-])=O)[C@H](c3ccc(OC)cc3)N[C@@H]2c4ccccc4)cc1,8,0,-33.11977386,46.77466202,-0.30461,-0.00646,-8.288864554,-0.175785644,-4.232325099,8.11307891,1.103932055,0.905852852,3.013118322,1.733945056,1.834400569,13.44787117,14.35347782,-1684.428247,-1684.128608,-1684.432843,8.153596685,0.125063595,4.014266545,4.13933014,2.134145032,0.468571716
LONSOY_spec_0_LB_E,O=[N+](c1cc([C@@H]2[C@@H](c3ccccc3)[C@H]([N+]([O-])=O)[C@H](c4ccccc4)N2)ccc1)[O-],8,0,-36.08235931,19.24919701,-0.33165,-0.02938,-9.02466081,-0.799470932,-4.912065871,8.225189878,1.466737636,0.681785191,2.277322066,1.728754372,1.764108048,13.44268049,14.28318529,-1314.803742,-1314.468411,-1314.831941,9.124825974,0.767334269,4.178745853,4.946080121,2.92715918,0.341628158
LONSUE_spec_0_LB_E,COc1ccccc1[C@@H]2[C@@H]([C@@H](c3ccccc3)[C@H](c4ccccc4)N2)[N+]([O-])=O,8,0,-29.50913239,45.29787827,-0.30423,0.00161,-8.278524222,0.043810354,-4.117356934,8.322334576,1.018501958,0.981834146,3.023458654,1.729808319,1.832606473,13.44373443,14.35168372,-1224.817278,-1224.489833,-1224.816133,8.910236873,-0.031157053,4.470696963,4.43953991,2.204299998,0.453658758
LONTAL_spec_0_LB_E,COc1ccc([C@@H]2N[C@H](c3ccccc3)[C@H](c4ccccc4)[C@H]2[N+]([O-])=O)cc1,8,0,-33.06018829,47.25771713,-0.30198,-0.00254,-8.217298572,-0.069116956,-4.143207764,8.148181616,1.053374322,0.949330147,3.084684304,1.729925892,1.838847453,13.44385201,14.3579247,-1224.816558,-1224.51936,-1224.776961,8.087173657,-1.077489806,4.582331731,3.504841926,1.340356574,0.746070127
LONYOE_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)C)NCCc1ncccc1,2,0,-21.2201519,-47.6670723,-0.29805,-0.00579,-8.11035777,-0.157554006,-4.133955888,7.952803764,1.074438135,0.930719013,3.191625106,1.625987433,3.001011389,13.33991355,15.52008864,-1257.69213,-1257.39375,-1257.703275,8.119337532,0.303271053,3.908033239,4.211304293,2.269054887,0.440712124
LOPXET_spec_1_BA_1H,O1[C@@]2(CC[C@]3(CC2)O[C@H]([C@@H](O3)C(O)(c2ccccc2)c2ccccc2)C(O)(c2ccccc2)c2ccccc2)O[C@H]([C@@H]1C(O)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)O,1,0,72.63323212,136.9685364,-0.31126,0.0363,-8.469820364,0.98777382,-3.741023272,9.457594184,0.739895096,1.351542948,2.832162512,2.108801302,2.15823581,13.82272742,14.67731306,-2998.235307,-2997.931973,-2998.208623,8.254142808,-0.726108998,4.490125903,3.764016905,1.577664365,0.633848379
LOQLUB_spec_1_BA_1H,Oc1c2c(ccc1)C[C@@H]1[C@]32[C@@H](Cc2c3c(O)ccc2)CC1,1,0,-7.808071613,35.62725067,-0.28977,0.04893,-7.885047378,1.331453802,-3.276796788,9.21650118,0.582509402,1.716710487,3.416935498,1.617091048,1.859582276,13.33101716,14.37865952,-885.373399,-885.087838,-885.330109,7.770514595,-1.177981506,4.474248051,3.296266545,1.2142122,0.823579273
LOQMAI_spec_0_BA_1H,Oc1cccc2c1[C@]13[C@@H](CCC[C@H]1Cc1cccc(O)c31)C2,1,0,-5.286724091,38.71783066,-0.28827,0.04381,-7.844230278,1.192131434,-3.326049422,9.036361712,0.612116088,1.633677043,3.457752598,1.648765453,1.892599966,13.36269157,14.41167721,-924.689871,-924.406465,-924.652746,7.711874028,-1.010223225,4.361048627,3.350825402,1.287308608,0.776814506
LOQMEM_spec_0_BA_1H,Oc1c2[C@]34c5c(O)cccc5C[C@H]3C[C@@H](C[C@@H]4Cc2ccc1)C,1,0,-3.444770098,40.07070541,-0.28843,0.04372,-7.848584102,1.189682408,-3.329450847,9.03826651,0.613239438,1.630684426,3.453398774,1.677079321,1.908490605,13.39100544,14.42756785,-964.008902,-963.725645,-963.97218,7.70781953,-0.999257031,4.35353828,3.35428125,1.292190625,0.773879628
LOQMIQ_spec_1_BA_1H,Oc1c2[C@]34[C@@H](Cc2ccc1)C[C@@H](C[C@@H]4Cc1c3c(O)ccc1)c1ccccc1,1,0,-18.33913803,74.9182663,-0.29003,0.04189,-7.892122342,1.139885546,-3.376118398,9.032007888,0.630987903,1.584816436,3.409860534,1.737368139,1.938850689,13.45129425,14.45792794,-1155.741558,-1155.457512,-1155.707627,7.729289324,-0.923310013,4.326299669,3.402989656,1.338365287,0.747180168
LOQMOW_spec_0_BA_1H,Oc1c2c(C[C@H]([C@@]32[C@H](C)Cc2cccc(O)c32)C)ccc1,1,0,-5.472542286,38.03733826,-0.28794,0.04642,-7.835250516,1.263153188,-3.286048664,9.098403704,0.593407161,1.685183573,3.46673236,1.63793219,1.87744229,13.35185831,14.39651954,-886.576846,-886.293985,-886.537274,7.697043815,-1.076809521,4.386926668,3.310117147,1.248809971,0.800762344
LOTKIR_spec_0_BA_2H,S(=O)(=O)(NC(=O)c1c(OC)cccc1)c1ccc(NC(=O)NC)cc1,2,0,-41.05279541,-50.65576553,-0.30606,0.00574,-8.328321084,0.156193436,-4.086063824,8.48451452,0.983905298,1.016357979,2.973661792,1.66000318,1.808859841,13.37392929,14.32793709,-1558.596987,-1558.296943,-1558.595808,8.164617302,-0.032082241,4.098349771,4.06626753,2.017218216,0.495732188
LOYDAG_spec_0_BA_2H,O=C(Nc1ccccc1)Nc1c(N)cccc1,2,0,-26.83656883,-92.01527405,-0.27589,0.04727,-7.507353146,1.286282878,-3.110535134,8.793636024,0.550138122,1.81772533,3.79462973,1.507190616,1.844232484,13.22111673,14.36330973,-742.742475,-742.467275,-742.689011,7.48857728,-1.45483029,4.471703785,3.016873495,1.017679851,0.982627295
LPGHUR_spec_0_LB_E,C1(CCCCC1)NC(=O)N(C1CCCCC1)C(=O)[C@@H]1NC(=O)CC1,8,0,46.69128418,49.92981339,-0.32764,0.05573,-8.915543096,1.516491322,-3.699525887,10.43203442,0.65598383,1.52442782,2.38643978,1.74358129,1.81511054,13.4575074,14.33418779,-1093.477446,-1093.147113,-1093.430028,8.988823396,-1.290310165,5.139566781,3.849256616,1.441442161,0.693749654
LPYGLU_spec_0_LB_E,OC(=O)[C@H]1NC(=O)CC1,8,0,42.70137405,-120.7603455,-0.34105,0.05297,-9.28044797,1.441387858,-3.919530056,10.72183583,0.716421894,1.395825572,2.021534906,1.278693865,1.791604972,12.99261998,14.31068222,-475.248137,-474.896073,-475.187416,9.58015433,-1.652303419,5.616228874,3.963925455,1.398866158,0.714864674
LUCDUI_spec_0_LB_E,O=C(N[C@@H](CC(C)C)[C@H]1C(=O)N([C@@H]1c1ccccc1)CC(=O)N)[C@H]1NCCC1,8,0,45.04621506,49.46218872,-0.29933,0.04244,-8.145188362,1.154851816,-3.495168273,9.300040178,0.656782176,1.522574814,3.156794514,1.782078336,2.107532609,13.49600445,14.62660985,-1263.119682,-1262.821503,-1263.081172,8.113868041,-1.047911014,4.580889527,3.532978513,1.362392293,0.734002978
LUDDIX_spec_1_LB_C,N1(C(=C(c2ccccc2)N([C]1)C=C)c1ccccc1)Cc1ccccc1,7,0,-45.00075531,23.66623688,-0.41926,-0.11617,-11.40865156,-3.161148338,-7.284899951,8.247503226,3.217323221,0.310817388,-0.106668688,2.054510083,1.668836395,13.7684362,14.18791364,-1036.494397,-1036.082391,-1036.621092,11.21126007,3.447548323,3.881855873,7.329404196,6.919392119,0.144521366
LUDFOH_spec_0_BA_2H,O=C(NC(=S)N[C@H](C)C(=O)OC)c1ccccc1,2,0,5.385432243,-93.48164368,-0.30162,-0.00868,-8.207502468,-0.236194952,-4.22184871,7.971307516,1.118010219,0.894446207,3.094480408,1.561467179,2.992989698,13.27539329,15.51206694,-1199.173454,-1198.870283,-1199.185892,8.249707349,0.338455393,3.955625978,4.294081371,2.330748019,0.429046809
LUDZUF_spec_0_BA_2H,c1(nc(C)cc(c1)C)NC(=S)Nc1c(cccc1)Cl,2,0,-26.02513695,-78.19104004,-0.28742,0.00974,-7.821100588,0.265039036,-3.778030776,8.086139624,0.882591521,1.133026973,3.480882288,1.565051071,2.674130991,13.27897719,15.19320824,-1564.640627,-1564.357168,-1564.637103,7.713316233,-0.095892974,3.904604603,3.80871163,1.857586843,0.53833284
LUFBAP_spec_0_BA_2H,c1(nc(C)cc(c1)C)NC(=S)Nc1cc(ccc1)Cl,2,0,-26.0839138,-77.87447357,-0.29128,0.00363,-7.926136592,0.098777382,-3.913679605,8.024913974,0.954333473,1.04785175,3.375846284,1.570407712,3.277724476,13.28433383,15.79680172,-1564.640994,-1564.348493,-1564.643677,7.959361711,0.073008186,3.943176762,4.016184949,2.045272443,0.488932417
LUFWOB_spec_0_BA_2H,O=C(Nc1c(C)cccc1)NC(=O)c1c(nccc1)Cl,2,0,-32.42051315,-92.56945801,-0.29919,-0.00899,-8.141378766,-0.244630486,-4.193004626,7.89674828,1.113197937,0.89831284,3.16060411,1.56207843,1.743280736,13.27600455,14.26235798,-1315.706815,-1315.41131,-1315.71912,8.041104757,0.334836277,3.85313424,4.187970517,2.275951986,0.43937658
LUGSEN_spec_1_LB_E,O=C1[C@H](Cc2ccccc2)[NH2+]C3(CCCCC3)N1C,8,1,45.42643356,5.824009895,-0.42099,-0.07719,-11.45572729,-2.100447966,-6.778087626,9.35527932,2.45543026,0.4072606,-0.15374441,1.736060563,1.61897311,13.44998668,14.13805036,-808.126494,-807.70661,-808.195041,11.42563148,1.865259836,4.780185821,6.645445657,4.619271053,0.216484374
LUGSIR_spec_1_LB_E,O=C1N(C)C(C)(C)[NH2+][C@H]1Cc2cc(OC)c(OC)c(OC)c2,8,1,14.13318348,15.62435627,-0.37572,-0.08272,-10.22386721,-2.250927008,-6.237397108,7.9729402,2.439822807,0.40986583,1.078115668,1.797461796,1.7091342,13.51138791,14.22821145,-1034.968157,-1034.599314,-1035.037751,10.03673441,1.893750172,4.071492119,5.965242291,4.369910901,0.228837618
LUGTEO_spec_1_LB_E,O=C1N(C)C(C)(C)[NH2+][C@@H]1C,8,1,46.52235031,-79.54917908,-0.4903,-0.08856,-13.34174942,-2.409841584,-7.875795502,10.93190784,2.837023314,0.352482123,-2.039766544,2.177777868,1.337247872,13.89170398,13.85632512,-460.327552,-459.835149,-460.421155,13.39897499,2.547068674,5.42595316,7.973021834,5.857871907,0.170710459
LUGTIS_spec_1_LB_E,O=C1[C@H](CC2CCCCC2)[NH2+]C(C)(C)N1C,8,1,52.57098389,8.979288101,-0.4809,-0.08111,-13.08596226,-2.207116654,-7.646539457,10.87884561,2.687305611,0.372119939,-1.783979384,2.081121214,1.578726189,13.79504733,14.09780343,-695.02986,-694.549257,-695.119599,13.07788047,2.441923825,5.317978325,7.759902149,5.661557616,0.176629837
LUGTOY_spec_1_LB_E,Fc1c(F)c(F)c(F)c(F)c1C[C@@H]2[NH2+]C(C)(C)N(C)C2=O,8,1,9.119837761,-41.2123642,-0.46077,-0.09619,-12.53819678,-2.617464566,-7.577830672,9.920732212,2.894116909,0.345528543,-1.236213902,1.752194474,1.508619561,13.46612059,14.02769681,-1187.619116,-1187.154851,-1187.71618,12.63330062,2.64124733,4.996026646,7.637273975,5.837434216,0.17130814
LUGYIX_spec_0_LB_E,c1(C(=O)[C@@H]2[C@@H](c3ccccc3)N[C@H]([C@H]2c2ccccc2)C(=O)OC)ccccc1,8,0,-28.02462196,57.76664352,-0.30744,0.00049,-8.365872816,0.013333586,-4.176269615,8.379206402,1.040744616,0.960850515,2.93611006,1.748501819,1.968116197,13.46242793,14.48719344,-1246.993668,-1246.693647,-1247.000036,8.163991439,0.173282195,3.995354622,4.168636817,2.17471721,0.459829901
LUGYOD_spec_0_LB_E,Clc1ccc([C@@H]2[C@H](C(=O)OC)N[C@@H]([C@H]2C(=O)OC)c2ccccc2)cc1,8,0,-23.88215637,20.97160912,-0.31239,0.0359,-8.500569246,0.97688926,-3.761839993,9.477458506,0.746584125,1.339433784,2.80141363,1.685354283,1.917564987,13.3992804,14.43664223,-1590.106538,-1589.799155,-1590.075488,8.364321766,-0.84491397,4.604617868,3.759703898,1.534912756,0.651502827
LUHHON_spec_0_LB_E,c1(cc(c(cc1)O)[C@@H]1[C@H]2C(=O)Oc3c([C@H]2C(N1)(C(=O)OC)C(=O)OC)cccc3)Br,8,0,-30.26796532,18.49718094,-0.2911,0.01898,-7.92123854,0.516472372,-3.702383084,8.437710912,0.812284318,1.231096032,3.380744336,1.707041369,1.838590776,13.42096748,14.35766802,-3966.727145,-3966.439535,-3966.714124,7.826270754,-0.354319639,4.090295197,3.735975557,1.706174334,0.586106578
LUHHUT_spec_0_LB_E,c1(ccc(c(c1)[C@H]1[C@@H](C(=O)c2c(=O)oc3c(c2O)cccc3)[C@H](c2ccccc2)C(C(=O)OC)(C(=O)OC)N1)O)Br,8,0,-11.20138454,78.27558136,-0.29242,-0.02785,-7.957157588,-0.75783749,-4.357497539,7.199320098,1.318720695,0.75831069,3.344825288,1.854136671,1.927582432,13.56806279,14.44665968,-4463.78892,-4463.503552,-4463.826511,7.765262795,1.022903737,3.371179529,4.394083266,2.86368133,0.349200866
LUKHOP_spec_0_BA_2H,S1[C@H](C(=O)NC(=O)NCc2ccccc2)[C@@H](c2ccc(cc2)Cl)C(=C1N)C#N,2,0,-59.03430557,-19.47443771,-0.30442,0.00553,-8.283694388,0.150479042,-4.066607673,8.43417343,0.98037455,1.020018318,3.018288488,1.680817156,1.911148293,13.39474327,14.43022554,-2000.306348,-2000.008542,-2000.307861,8.103718188,0.041170848,4.03127367,4.072444518,2.057017919,0.486140636
LUPFEI_spec_0_BB,C/N=C(N1C)/N=P(C)(C)C1=S,4,0,47.57439041,-112.4021072,-0.29755,-0.00563,-8.09675207,-0.153200182,-4.124976126,7.943551888,1.071021394,0.933688165,3.205230806,1.431266378,2.950051302,13.14519249,15.46912855,-1139.710599,-1139.407215,-1139.720756,8.255503378,0.27638619,3.989558594,4.265944784,2.280739143,0.438454351
LUPFIM_spec_0_BB,S=C1P(C)(C)=N/C(N1CC)=N/CC,4,0,38.13901901,-86.48765564,-0.29659,-0.00546,-8.070629126,-0.148574244,-4.109601685,7.922054882,1.065937201,0.938141571,3.23135375,1.517643148,2.916220658,13.23156926,15.4352979,-1218.34982,-1218.049516,-1218.361589,8.171692266,0.320250967,3.925720649,4.245971616,2.296173948,0.435507075
LUPFOS_spec_0_BB,S=C1P(C)(C)=N/C(N1c2ccccc2)=N\c3ccccc3,4,0,-31.43532372,-68.91173553,-0.27055,-0.01928,-7.36204427,-0.524635792,-3.943340031,6.837408478,1.137121663,0.879413375,3.939938606,1.617203741,2.002655079,13.33112986,14.52173233,-1523.177104,-1522.868707,-1523.207277,8.391914126,0.821049572,3.785432277,4.606481849,2.802807378,0.356785132
LURJUE_spec_0_LB_E,Brc1cc2[C@@]3([C@@H]([C@H](NC3(C(=O)OCC)C(=O)OCC)CC(C)C)c3ccccc3)C(=O)N(c2cc1)C(=O)C,8,0,13.58080006,105.0483932,-0.30889,0.0143,-8.405329346,0.38912302,-4.008103163,8.794452366,0.913353686,1.094866113,2.89665353,1.869751086,1.93123124,13.5836772,14.45030849,-4260.200992,-4259.901617,-4260.198463,8.146412875,-0.068817631,4.107615253,4.038797622,1.98556647,0.503634613
LUSBAC_spec_0_BA_2H,c1(ccccn1)NC(=S)Nc1cccc(c1)Cl,2,0,1.253356099,-135.3470917,-0.29427,-0.00076,-8.007498678,-0.020680664,-4.014089671,7.986818014,1.008719358,0.991356012,3.294484198,1.497840041,3.196432843,13.21176616,15.71551009,-1485.994808,-1485.698312,-1485.99998,8.068071254,0.140737361,3.963666947,4.104404308,2.125069405,0.470572866
LUSBEG_spec_0_BA_2H,C(=S)(Nc1ccc(cn1)C)Nc1cc(ccc1)Cl,2,0,-22.02410126,-95.64587402,-0.29333,0.00117,-7.981919962,0.031837338,-3.975041312,8.0137573,0.985864236,1.014338449,3.320062914,1.534446963,3.23361475,13.24837308,15.752692,-1525.315182,-1525.021153,-1525.319108,8.000940731,0.106831956,3.947054387,4.053886344,2.08180492,0.480352405
LUSBIK_spec_0_BA_2H,c1(cccc(C)n1)NC(=S)Nc1cccc(Cl)c1,2,0,-21.36186981,-95.02650452,-0.29305,0.00085,-7.97430077,0.02312969,-3.97558554,7.99743046,0.98814741,1.011994759,3.327682106,1.535582701,3.229154826,13.24950882,15.74823207,-1525.318919,-1525.024198,-1525.32326,8.019771019,0.118124687,3.950823166,4.068947853,2.095302161,0.477258134
LUSBOQ_spec_0_BA_2H,c1(cc(ccn1)C)NC(=S)Nc1cc(ccc1)Cl,2,0,-22.09255981,-95.28582764,-0.29375,0.00216,-7.99334875,0.058776624,-3.967286063,8.052125374,0.97734188,1.023183412,3.308634126,1.535438642,3.220445801,13.24936476,15.73952305,-1525.317301,-1525.02289,-1525.320826,8.011335485,0.095920185,3.95770765,4.053627835,2.075936385,0.481710329
LUXHAP_spec_0_LB_E,FC(F)([C@H](O)[C@H]1NCCC1)F,8,0,42.73666763,-102.2133789,-0.31897,0.10395,-8.679620258,2.82862503,-2.925497614,11.50824529,0.371843668,2.689302212,2.622362618,1.370615644,2.150350326,13.08454176,14.66942757,-664.250167,-663.922436,-664.151252,8.918019333,-2.691615631,5.804817482,3.113201851,0.834826056,1.197854323
LUXHOC_spec_0_LB_E,P(=O)(OCC)(OCC)[C@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](N1)c1ccc(F)cc1,8,0,24.44161224,14.35703945,-0.3067,0.04485,-8.34573638,1.22043129,-3.562652545,9.56616767,0.663405326,1.507374091,2.956246496,1.76706886,1.989699023,13.48099497,14.50877627,-1613.787033,-1613.486679,-1613.745858,8.173052836,-1.120429395,4.646741115,3.52631172,1.338020996,0.747372428
LUYQAY_spec_1_LB_C,N1([C]N([C@@H]([C@H]1c1ccccc1)c1ccccc1)C)C,7,0,-17.94726944,1.19626236,-0.44003,-0.10422,-11.97383234,-2.835972108,-7.404902225,9.137860234,3.000296325,0.333300412,-0.671849466,2.356505718,1.561905212,14.07043183,14.08098246,-768.563467,-768.124489,-768.674765,11.94520595,3.028574397,4.458315776,7.486890173,6.286401332,0.159073522
LUYQEC_spec_1_LB_C,N1([C]N([C@@H]([C@H]1C(C)(C)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1,7,0,51.96974182,93.14865875,-0.43553,-0.10162,-11.85138104,-2.765222468,-7.308301755,9.086158574,2.939155976,0.34023373,-0.549398166,2.196534037,1.780117436,13.91046015,14.29919468,-1083.112339,-1082.680225,-1083.226009,11.7584269,3.093119838,4.332653531,7.425773369,6.363549466,0.157145003
LUYQOM_spec_1_LB_C,N1([C]N([C@H]2[C@H]1CCCC2)c1c(cccc1)C)c1c(cccc1)C,7,0,18.72712898,46.59358597,-0.43013,-0.11626,-11.70443948,-3.163597364,-7.434018423,8.540842118,3.23531504,0.30908891,-0.402456606,2.326072984,1.670392413,14.0399991,14.18946966,-924.630918,-924.206838,-924.759283,11.53981051,3.492991361,4.023409575,7.516400937,7.020946038,0.142430948
LUYQUS_spec_2_LB_C,N1([C]N([C@H]2[C@H]1CCCC2)c1c(cccc1)C(C)C)c1c(cccc1)C(C)C,7,0,46.46832657,77.60536957,-0.43658,-0.10527,-11.87995301,-2.864544078,-7.372248545,9.015408934,3.014286374,0.331753482,-0.577970136,2.306982578,1.767798912,14.02090869,14.28687616,-1081.901705,-1081.46709,-1082.02104,11.82648261,3.247272419,4.289605096,7.536877515,6.621183233,0.151030407
LUZGUL_spec_0_LB_E,O=C1N(c2c([C@@]31N[C@@H](c1ccccc1)[C@H]1[C@@H]3c3c(OC1=O)cccc3)cc(cc2)C)C,8,0,-34.1314888,59.13802719,-0.2948,0.02555,-8.02192072,0.69525127,-3.663334725,8.71717199,0.769746273,1.299129381,3.280062156,1.744793748,1.872577403,13.45871986,14.39165465,-1339.286873,-1339.000482,-1339.269268,7.793100057,-0.479056697,4.136078377,3.65702168,1.616725597,0.618534154
MABGIJ_spec_0_BA_2H,Ic1c(NC(=S)NC(=O)c2ccccc2)cccc1,2,0,-43.90989685,-122.1241074,-0.29999,-0.01552,-8.163147886,-0.422320928,-4.292734407,7.740826958,1.190284242,0.840135461,3.13883499,1.543321191,2.124765687,13.25724731,14.64384293,-1420.872469,-1420.576601,-1420.893398,8.050982495,0.569507391,3.740737552,4.310244943,2.483228402,0.40270158
MABGOP_spec_0_BA_2H,O=C(NC(=S)Nc1cc(I)ccc1)c1ccccc1,2,0,-43.94503021,-121.2859039,-0.30344,-0.02127,-8.257027216,-0.578786478,-4.417906847,7.678240738,1.27098782,0.786789601,3.04495566,1.549795586,2.951055729,13.2637217,15.47013297,-1420.873854,-1420.567141,-1420.900691,8.346090128,0.730272342,3.807908893,4.538181235,2.704251795,0.369788051
MABGUV_spec_0_BA_2H,S=C(Nc1ccc(I)cc1)NC(=O)c1ccccc1,2,0,-44.42334366,-121.544014,-0.29521,-0.02175,-8.033077394,-0.59184795,-4.312462672,7.441229444,1.249614357,0.800246888,3.268905482,1.548235358,1.761920137,13.26216147,14.28099738,-1420.8742,-1420.583233,-1420.901739,7.917619424,0.749374745,3.58412234,4.333497084,2.619776224,0.381711992
MABHAC_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)c2ccccc2)cccc1,2,0,-45.25522614,-120.0946503,-0.30087,-0.01611,-8.187093918,-0.438375654,-4.312734786,7.748718264,1.200177933,0.833209787,3.114888958,1.544146633,2.1027562,13.25807275,14.62183345,-3697.304561,-3697.007443,-3697.32582,8.084996745,0.578487153,3.753254796,4.331741949,2.499695508,0.400048725
MABHEG_spec_0_BA_2H,Brc1cc(NC(=S)NC(=O)c2ccccc2)ccc1,2,0,-45.20559311,-120.8538666,-0.30445,-0.02149,-8.28451073,-0.584772986,-4.434641858,7.699737744,1.277059626,0.783048794,3.017472146,1.550146147,2.923603868,13.26407226,15.44268111,-3697.306084,-3696.998527,-3697.332873,8.36905655,0.728966195,3.820045178,4.549011372,2.70854185,0.369202344
MACDIH_spec_0_LB_E,S1[C@@]2([C@@]3(N[C@H]([C@@H]2c2ccc(C)cc2)C(=O)OC)C(=O)Nc2ccc(cc32)Br)C(=O)NC1=S,8,0,-36.10174561,13.45645905,-0.31108,-0.01497,-8.464922312,-0.407354658,-4.436138485,8.057567654,1.221170302,0.818886602,2.837060564,1.743086504,1.783169672,13.45701262,14.30224692,-4685.063605,-4684.752439,-4685.086751,8.467262492,0.629835065,3.918713714,4.548548778,2.639807026,0.378815569
MAFFAE_spec_0_LB,c1(cccc2cc(c[n+](c12)[O-])Br)C1C(=O)OC(C)(OC1=O)C,6,0,0.122859024,-66.341362,-0.297,-0.02835,-8.0817858,-0.77144319,-4.426614495,7.31034261,1.34021871,0.746146873,3.220197076,1.593493681,2.00963537,13.3074198,14.52871262,-3583.929779,-3583.640019,-3583.963736,7.884775264,0.92401751,3.480378877,4.404396387,2.786867209,0.358825852
MAGVOI_spec_0_BA_2H,O=S(NC(NC1=NC(C)=NC(OC)=N1)=O)(c2cc(C(C)C)ccc2Cl)=O,2,0,-14.88726616,-57.08320999,-0.33067,0.00715,-8.997993638,0.19456151,-4.401716064,9.192555148,1.053847597,0.94890381,2.303989238,1.68089508,1.737703142,13.3948212,14.25678039,-2015.61576,-2015.290614,-2015.614811,8.847677864,-0.025823619,4.436750741,4.410927123,2.192626904,0.456073944
MAHQUJ_spec_0_BB,C=C(C)N=P(C)(C)C,4,0,48.75059128,-104.0064087,-0.25616,0.0897,-6.970472224,2.44086258,-2.264804822,9.411334804,0.272508682,3.669607858,4.331510652,1.369288489,2.812861839,13.0832146,15.33193908,-633.196701,-632.941714,-633.098215,6.938553252,-2.67994194,4.809247596,2.129305656,0.471377537,2.121441777
MALREX_spec_0_LB_E,N1C(=O)[C@H]([C@@H]2CCNC(=O)[C@]12C(=O)OCC)C(=O)OCC,8,0,9.800040245,-26.00916672,-0.33744,0.05106,-9.182214816,1.389414084,-3.896400366,10.5716289,0.718050925,1.392658885,2.11976806,1.615412356,1.700646953,13.32933847,14.2197242,-1067.226786,-1066.891691,-1067.180276,9.118404083,-1.265602214,5.192003148,3.926400935,1.4846509,0.673559016
MALTAW_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2cc(F)ccc2)cccc1,2,0,-52.63256073,-123.7830963,-0.30335,-0.01947,-8.25457819,-0.529805958,-4.392192074,7.724772232,1.248667963,0.800853413,3.047404686,1.544947205,2.944202125,13.25887332,15.46327937,-1682.552009,-1682.245289,-1682.576875,8.346280608,0.676638672,3.834820968,4.51145964,2.653744237,0.376826066
MALTIE_spec_0_BA_2H,S=C(Nc1ccc(cc1)F)NC(=O)c1ccccc1Cl,2,0,-52.03633118,-123.8563309,-0.29727,-0.01779,-8.089132878,-0.484090806,-4.286611842,7.605042072,1.208082803,0.827757831,3.212849998,1.54265932,3.094186557,13.25658543,15.6132638,-1682.551581,-1682.245969,-1682.574826,8.316130377,0.632528993,3.841800692,4.474329685,2.605500354,0.38380344
MAMHUE_spec_0_BA_2H,S=C(Nc1ccccc1)N[C@H](CC)P(=O)(Oc1ccccc1)Oc1ccccc1,2,0,-11.1861887,20.86141968,-0.29338,0.02355,-7.983280532,0.64082847,-3.671226031,8.624109002,0.781408292,1.279740707,3.318702344,1.739748984,1.993749239,13.4536751,14.51282648,-1927.089661,-1926.802408,-1927.075503,7.816556284,-0.385259001,4.100907643,3.715648642,1.683291363,0.594074218
MAMJAM_spec_0_BA_2H,[C@@H](CCSC)(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1,2,0,-10.49069214,21.25833511,-0.29575,0.02117,-8.04777155,0.576065338,-3.735853106,8.623836888,0.809187292,1.235807841,3.254211326,1.77134585,1.993813856,13.48527197,14.5128911,-2364.603252,-2364.314268,-2364.592376,7.863659218,-0.295951186,4.079805202,3.783854016,1.754685641,0.569902652
MAMJEQ_spec_0_BA_2H,P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@@H](NC(=S)NC)C(C)C,2,0,1.670084834,0.162496731,-0.29012,0.03589,-7.894571368,0.976617146,-3.458977111,8.871188514,0.674347222,1.482915578,3.407411508,1.704241102,3.262990305,13.41816722,15.78206755,-1774.673667,-1774.383562,-1774.641891,7.894163197,-0.864669446,4.379416322,3.514746875,1.410398634,0.709019405
MAMPUR_spec_0_BA_2H,C(=O)(N[C@@H](C(C)C)NC(=O)NC)C,2,0,44.29720688,-77.41257477,-0.32556,0.08368,-8.858943384,2.277049952,-3.290946716,11.13599334,0.486275897,2.056445748,2.443039492,1.524532617,1.677432827,13.23845873,14.19651007,-629.895882,-629.567533,-629.823193,8.934835979,-1.977969455,5.456402717,3.478433262,1.108743121,0.901922168
MANHIV_spec_0_LB,O=P1(N2C=N[C@@H](C(OC)=O)[C@@H]2c3ccccc3)N(C(C)C)[C@H]4[C@@H](CCCC4)N1C(C)C,6,0,49.08363724,78.29389954,-0.29944,0.04181,-8.148181616,1.137708634,-3.505236491,9.28589025,0.661578079,1.511537387,3.15380126,1.833045719,1.959858818,13.54697183,14.47893606,-1683.765903,-1683.478322,-1683.729838,7.825481623,-0.981379141,4.403430382,3.422051241,1.329694543,0.752052421
MANVIJ_spec_0_LB_E,N1[C@@H]2C=CC(=O)O[C@@H]2[C@@H]([C@H]1c1ccccc1)O,8,0,5.354769707,-68.36548615,-0.32798,0.00533,-8.924794972,0.145036762,-4.389879105,9.069831734,1.062370236,0.941291431,2.377187904,1.532198838,1.633681745,13.24612495,14.15275899,-783.650733,-783.324067,-783.644428,8.889039192,-0.171567877,4.530303535,4.358735658,2.096832628,0.476909786
MAPDAJ_spec_0_BB,O=C(OCC)/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C\c4ccc(C)cc4,4,0,-60.2882843,49.50966263,-0.24484,0.01391,-6.662439176,0.378510574,-3.141964301,7.04094975,0.701037503,1.426457208,4.6395437,1.809763304,2.09161001,13.52368942,14.61068726,-1706.662222,-1706.432704,-1706.658129,6.245506105,-0.11137626,3.178441183,3.067064923,1.479795708,0.675768956
MAPVUV_spec_0_BA_2H,S=C(NC(=O)c1ccc(c2ccccc2)cc1)Nc1ccc(cc1)C,2,0,-62.02733231,-23.10982132,-0.28837,-0.02134,-7.846951418,-0.580691276,-4.213821347,7.266260142,1.221831451,0.818443493,3.455031458,1.679789381,1.922827765,13.3937155,14.44190501,-1394.066157,-1393.783544,-1394.094721,7.690295388,0.77726643,3.456514479,4.233780909,2.592915622,0.385666233
MARSEG_spec_0_LB_E,O=C(OCC)C1(N[C@@H]([C@H]([C@@H]1/C=C/C(=O)OCC)c1ccc(Br)cc1)C(F)(F)F)C(=O)OCC,8,0,-19.61307335,35.13728333,-0.32127,0.01051,-8.742206478,0.285991814,-4.228107332,9.028198292,0.990058649,1.010041174,2.559776398,1.788481388,1.839173404,13.5024075,14.35825065,-4233.423122,-4233.105459,-4233.420253,8.644054958,-0.078069507,4.361062232,4.282992726,2.10316039,0.475474911
MASGOF_spec_0_BA_2H,S=C(Nc1cccnc1Cl)NC(=O)c1sccc1,2,0,20.91914558,-133.6206818,-0.30868,-0.02874,-8.399614952,-0.782055636,-4.590835294,7.617559316,1.383367547,0.722873687,2.902367924,1.506972862,1.9586438,13.22089898,14.47772105,-1920.113584,-1919.808245,-1920.1464,8.308701665,0.892969302,3.707866181,4.600835484,2.85442976,0.35033267
MAXHUR_spec_0_BA_2H,S=C1C(=C(N[C@H]2[C@H](N(C)C)CCCC2)C1=S)NC(C)(C)C,2,0,47.56232834,34.25314331,-0.2598,0.00138,-7.06952172,0.037551732,-3.515984994,7.107073452,0.869707522,1.149811833,4.232461156,1.704052488,2.164177466,13.4179786,14.68325471,-1586.628001,-1586.374981,-1586.63564,6.885028428,0.207867885,3.338580272,3.546448156,1.883629193,0.530890052
MAYGEY_spec_1_LA,O[C@@H](c1c2cc(OC)ccc2ncc1)[C@H]3C[C@H]4[C@@H](C#C)C[N@@H+]3CC4,5,1,29.44681168,41.34548569,-0.39602,-0.10097,-10.77625863,-2.747535058,-6.761896843,8.02872357,2.847479336,0.351187799,0.525724248,1.795766195,1.689531834,13.50969231,14.20860908,-1035.6702,-1035.278836,-1035.776297,10.64956235,2.887047906,3.881257222,6.768305128,5.901432407,0.169450386
MAZLOR_spec_0_LB_E,O=C1NC2([C@H](C1)C(=O)OCC)CCCC2,8,0,46.91168213,-32.3877449,-0.33085,0.06222,-9.00289169,1.693093308,-3.654899191,10.695985,0.624453386,1.601400557,2.299091186,1.53264573,1.75551952,13.24657184,14.27459677,-709.930308,-709.595888,-709.869074,9.100036388,-1.666262868,5.383149628,3.71688676,1.283193682,0.779305582
MBZAUR10_spec_0_BA_2H,CC(=O)N[C@@H](Cc1ccccc1)NC(=O)NC,2,0,24.21497345,-63.54911423,-0.31859,0.0547,-8.669279926,1.48846358,-3.590408173,10.15774351,0.634542054,1.575939679,2.63270295,1.562189808,1.684509616,13.27611592,14.20358686,-782.310079,-781.993185,-782.256829,8.623129392,-1.44900705,5.036068221,3.587061171,1.277485459,0.782787775
MEBLAG01_spec_1_LB_E,N1([C@@H](O)[C@@H]([C@@]2(CCCN2)C1=O)c1c(Br)cc(Br)c(OC)c1)C,8,0,-0.454213619,-17.98498917,-0.30883,0.02077,-8.403696662,0.565180778,-3.919257942,8.96887744,0.856326944,1.167778273,2.898286214,1.636589856,1.74282418,13.35051597,14.26190143,-6066.099284,-6065.796323,-6066.088991,8.243992955,-0.28008694,4.262039948,3.981953008,1.86013622,0.537595037
MECXUN_spec_0_BA_1H,Oc1c(c2c(cc1)c(c(F)c(F)c2F)F)c1c2c(ccc1O)c(c(F)c(F)c2F)F,1,0,-74.284935,-98.15744019,-0.30587,-0.01496,-8.323150918,-0.407082544,-4.365116731,7.916068374,1.203516896,0.830898181,2.978831958,1.605313592,1.685577524,13.31923971,14.20465477,-1715.036859,-1714.735306,-1715.054898,8.205679304,0.490866445,3.85740643,4.348272875,2.450801767,0.408029737
MEFBUX_spec_0_BA_1H,O1COc2c(-c3c4c(cccc4)cc(OCc4ccccc4)c13)c1c(c(c2O)c2c3ccccc3c3-c4c(OCOc3c2O)c(OCc2ccccc2)cc2c4cccc2)cccc1,1,0,24.84960365,138.9633484,-0.26868,0.00517,-7.311158952,0.140682938,-3.585238007,7.45184189,0.86246674,1.159465001,3.990823924,2.019856982,2.08098528,13.7337831,14.60006253,-2758.696129,-2758.412552,-2758.699267,7.716527178,0.085389373,3.815568902,3.900958276,1.994129297,0.501471997
MEFLAM_spec_0_BA_2H,S=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1,2,0,-44.96542358,-139.7543793,-0.29292,0.01626,-7.970763288,0.442457364,-3.764152962,8.413220652,0.842058476,1.187565981,3.331219588,1.492450154,2.622707466,13.20637627,15.14178471,-1208.832544,-1208.541078,-1208.795936,7.931197912,-0.996154931,4.463676422,3.467521491,1.346838811,0.742479346
MEFLOA_spec_0_BA_2H,c1c(cccc1)NC(=S)Nc1c(cccc1C)C,2,0,-26.01923561,-47.62413788,-0.28821,0.02099,-7.842597594,0.571167286,-3.635715154,8.41376488,0.785523774,1.273035945,3.459385282,1.567801015,2.974654306,13.28172713,15.49373155,-1088.972132,-1088.686011,-1088.95654,7.785752979,-0.424280149,4.105016564,3.680736415,1.650154189,0.606003976
MEFLUG_spec_0_BA_2H,c1cc(NC(=S)Nc2ccc(cc2)OC)ccc1,2,0,-46.00891495,-93.6313858,-0.28074,0.02347,-7.639328436,0.638651558,-3.500338439,8.277979994,0.740057912,1.351245603,3.66265444,1.542048175,1.751876451,13.25597429,14.2709537,-1124.856218,-1124.578365,-1124.83926,7.560769124,-0.461450921,4.011110023,3.549659101,1.570647485,0.636680101
MEFMAN_spec_0_BA_2H,S=C(Nc1ccc(C)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-39.56610107,-91.33953857,-0.30235,-0.03022,-8.22736679,-0.822328508,-4.524847649,7.405038282,1.382453775,0.723351492,3.074616086,1.582620825,1.774722965,13.29654694,14.29380021,-1254.166492,-1253.869476,-1254.196665,8.082221182,0.821049572,3.630585805,4.451635377,2.729181818,0.36641018
MEGDEI_spec_0_LB,[O-][n+]1cc(ccc1)C(=O)N,6,0,45.16400146,-129.8968506,-0.30541,-0.00591,-8.310633674,-0.160819374,-4.235726524,8.1498143,1.10072319,0.908493624,2.991349202,1.302680258,2.187243105,13.01660637,14.70632035,-492.17624,-491.869162,-492.179345,8.356022289,0.084491397,4.135765446,4.220256843,2.153237176,0.464417023
MEHJUF_spec_0_BA_2H,C(=O)(NC(=S)Nc1c(cccc1Cl)Cl)c1cc(ccc1)Cl,2,0,-56.13311768,-131.5335083,-0.30513,-0.0195,-8.303014482,-0.5306223,-4.416818391,7.772392182,1.254973002,0.796829891,2.998968394,1.543668644,2.850409133,13.25759476,15.36948638,-2502.517625,-2502.214284,-2502.543077,8.254333287,0.692584553,3.780874367,4.47345892,2.646455921,0.377863841
MEJPIA_spec_0_LB_E,[C@]12(NC(=O)[C@@H](CC1)C2(C)C)C,8,0,55.07503128,-30.2926445,-0.32144,0.0906,-8.746832416,2.46535284,-3.140739788,11.21218526,0.439889557,2.273297885,2.55515046,1.513172692,1.785807448,13.22709881,14.30488469,-482.022962,-481.697716,-481.935128,8.850399004,-2.390086108,5.620242556,3.230156448,0.928243806,1.077303176
MEJPOG_spec_0_LB_E,[C@]12(NC(=S)[C@@H](CC1)C2(C)C)C,8,0,54.62146378,-29.98751068,-0.28088,0.042,-7.643138032,1.1428788,-3.250129616,8.786016832,0.601145133,1.6634918,3.658844844,1.448343403,3.506046584,13.16226952,16.02512383,-804.979624,-804.693916,-804.941298,7.774514671,-1.042904116,4.408709394,3.365805277,1.284802893,0.778329505
MEKSEA_spec_0_BA_2H,O=C(N[C@@H]1C(=O)N(C)c2c([C@@H](N3CCCCCC3)C1)cccc2)Nc1cccc(c1)C,2,0,18.68830872,74.76506805,-0.28469,0.03773,-7.746813466,1.026686122,-3.360063672,8.773499588,0.643416448,1.554203352,3.55516941,1.815387686,2.003963029,13.5293138,14.52304028,-1341.501177,-1341.220872,-1341.470759,7.627491477,-0.827716365,4.227603921,3.399887556,1.367114281,0.731467745
MELSEC_spec_0_LB_E,O=C1N([C@](C(C)(C)C)(C)N[C@H]1C)C,8,0,53.16770554,-9.521683693,-0.31535,0.08423,-8.58111499,2.292016222,-3.144549384,10.87313121,0.454707602,2.199215489,2.720867886,1.570166087,1.708733023,13.2840922,14.22781027,-577.905518,-577.593383,-577.82472,8.493630339,-2.198626697,5.346128518,3.147501821,0.926536622,1.079288154
MELTUT_spec_0_BA_2H,S=C(NC(=O)c1cc(ccc1)C)Nc1nc(ccc1)C,2,0,-29.0029068,-68.91078949,-0.28751,-0.0064,-7.823549614,-0.17415296,-3.998851287,7.649396654,1.045233522,0.956724003,3.478433262,1.595526138,3.162739497,13.30945225,15.68181674,-1218.3727,-1218.088291,-1218.383475,7.739167063,0.293202835,3.722982114,4.016184949,2.166239462,0.461629482
MEMWOR_spec_0_BA_2H,Clc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2)ccc1,2,0,-61.76002884,-108.5449905,-0.31171,-0.03018,-8.482065494,-0.821240052,-4.651652773,7.660825442,1.41224165,0.708094114,2.819917382,1.591439457,1.89375019,13.30536557,14.41282744,-1920.405129,-1920.098444,-1920.441109,8.345328209,0.979066172,3.683131018,4.662197191,2.950761531,0.338895566
MEMXOS_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1)Nc1cc(Cl)ccc1,2,0,-53.08312607,-126.6423416,-0.30243,-0.01993,-8.229543702,-0.542323202,-4.385933452,7.6872205,1.251194255,0.799236407,3.072439174,1.545398387,2.964231181,13.2593245,15.48330843,-2042.907628,-2042.601071,-2042.933294,8.34184515,0.698407792,3.821718679,4.520126471,2.673083112,0.374099853
MENBAJ_spec_0_LB,[O-][n+]1c(ccc2ccccc12)c1ccccc1,6,0,-49.53276062,-115.831955,-0.27803,-0.01602,-7.565585542,-0.435926628,-4.000756085,7.129658914,1.122497545,0.890870545,3.736397334,1.510120512,2.313366032,13.22404663,14.83244328,-708.149729,-707.8804,-708.170278,7.328819151,0.559167059,3.384826046,3.943993105,2.297766768,0.43520518
MENQOM01_spec_1_BA_2H,c1cc(cc(n1)NC(=S)NC=O)C,2,0,26.79753113,-127.0885468,-0.31022,-0.00704,-8.441520508,-0.191568256,-4.316544382,8.249952252,1.129252318,0.885541685,2.860462368,1.431554681,1.836847086,13.1454808,14.35592433,-947.998962,-947.690231,-948.008189,8.401002733,0.251079588,4.074961573,4.326041161,2.296295534,0.435484015
MEPWUZ_spec_0_BA_2H,n1ccc(cc1Cl)NC(=O)Nc1ccccc1,2,0,0.425863892,-137.9188843,-0.30746,0.0194,-8.366417044,0.52790116,-3.919257942,8.894318204,0.863505356,1.158070408,2.935565832,1.488545641,1.688414488,13.20247176,14.20749173,-1163.034279,-1162.729152,-1162.990805,8.302932848,-1.182988404,4.742960626,3.559972222,1.336022289,0.748490507
MEQKIF_spec_0_BA_2H,S=C(Nc1cccc(OC)c1)NCC,2,0,10.50239658,-94.18304443,-0.28561,0.02783,-7.771847954,0.757293262,-3.507277346,8.529141216,0.721115648,1.386740121,3.530134922,1.486396518,2.547921854,13.20032263,15.0669991,-972.452531,-972.166267,-972.42893,7.78964421,-0.642216251,4.215930231,3.573713979,1.514663539,0.660212631
METTIP_spec_0_BA_2H,S=C(Nc1ccccc1C)N/C(=N/c1ccc(cc1)C)/c1ccccc1,2,0,-52.3631134,21.27056885,-0.28437,-0.00749,-7.738105818,-0.203813386,-3.970959602,7.534292432,1.046449969,0.955611859,3.563877058,1.708694091,2.175497601,13.42262021,14.69457485,-1413.487039,-1413.208851,-1413.504621,7.569884943,0.478430835,3.545727054,4.024157889,2.283572095,0.437910413
MEWHAZ_spec_0_LB_E,O=C1N[C@]2([C@@H]3O[C@]13c1c(ccc(c1)C)C)CC[C@@H](CC2)OC,8,0,13.64196491,23.07958031,-0.30685,0.05121,-8.34981809,1.393495794,-3.478161148,9.743313884,0.620815726,1.610783937,2.952164786,1.671911654,1.827239677,13.38583777,14.34631692,-980.237906,-979.935867,-980.191995,8.218904045,-1.249302585,4.734103315,3.48480073,1.282590949,0.779671805
MEWMOQ_spec_0_BA_2H,O(C(=O)N[C@@H](NC(=O)NC(C)C)CC(C)C)C(C)(C)C,2,0,52.89206696,1.160180807,-0.3265,0.08743,-8.8845221,2.379092702,-3.252714699,11.2636148,0.469660633,2.129196977,2.417460776,1.719982891,1.820327927,13.43390901,14.33940517,-941.046124,-940.723508,-940.971137,8.778833022,-2.040501252,5.409667137,3.369165885,1.049166102,0.953137924
MEXBIC_spec_0_BA_2H,S=C(NC(c1ccco1)=O)Nc2ccc([N+]([O-])=O)cc2OC,2,0,-29.96103668,-118.3399582,-0.30419,-0.03709,-8.277435766,-1.009270826,-4.643353296,7.26816494,1.483230637,0.674203981,3.02454711,1.591672667,1.784834872,13.30559878,14.30391212,-1440.538371,-1440.24053,-1440.577073,8.104670587,1.053135603,3.525767492,4.578903095,2.973303486,0.336326246
MEXKOS_spec_0_BA_2H,S=C(N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@H](C2)C3)Nc1ccccc1,2,0,66.57113647,24.39735603,-0.28403,0.02761,-7.728853942,0.751306754,-3.488773594,8.480160696,0.717648027,1.393440742,3.573128934,1.649615534,3.099141791,13.36354165,15.61821904,-1168.843245,-1168.56076,-1168.820607,7.686812329,-0.616011673,4.151412001,3.535400328,1.5053981,0.664276114
MEZCUR_spec_0_LB_E,CN1c2ccccc2[C@]3([C@H](c4ccc(Br)cc4)[C@H](C(N3)=S)c5onc(C)c5[N+]([O-])=O)C1=O,8,0,-37.47661209,13.36151123,-0.30508,-0.03267,-8.301653912,-0.888996438,-4.595325175,7.412657474,1.42438886,0.702055476,3.000328964,1.737756917,2.907284485,13.45168303,15.42636173,-4340.850587,-4340.548485,-4340.885245,8.220618363,0.943092701,3.638762831,4.581855532,2.88468926,0.346657789
MEZPIT_spec_0_LB_E,O=C1N(C)c2c([C@@]31[C@@H](N[C@](C)(C3)C(=O)OC)c1cccnc1)cccc2,8,0,-28.61753082,24.06793022,-0.29124,0.0366,-7.925048136,0.99593724,-3.464555448,8.920985376,0.672747681,1.486441392,3.37693474,1.6931318,1.878540735,13.40705791,14.39761798,-1164.791564,-1164.507147,-1164.759302,7.739384754,-0.877894187,4.30863947,3.430745283,1.365861925,0.732138426
MEZPOZ_spec_0_LB_E,N1[C@](C[C@@]2([C@@H]1c1ccccc1)C(=O)N(C)c1ccccc21)(C1(OC)OO1)C,8,0,-27.92549706,28.95594788,-0.29193,0.0296,-7.943824002,0.80545744,-3.569183281,8.749281442,0.728006601,1.373613918,3.358158874,1.714119509,1.864720124,13.42804562,14.38379737,-1223.857655,-1223.572738,-1223.827149,7.752990454,-0.830110968,4.291550711,3.461439743,1.395948213,0.716358953
MICLOZ_spec_2_LA,F[N@@+]12[C@@H](C[C@H](CC2)[C@@H](C=C)C1)[C@H](O)c3ccnc4ccccc34,5,1,29.40526962,38.24728012,-0.41215,-0.10861,-11.21517851,-2.955430154,-7.085304332,8.259748356,3.03892657,0.329063561,0.086804366,1.792943796,1.655631226,13.50686991,14.17470847,-1021.571069,-1021.161882,-1021.683258,11.13455113,3.052819755,4.040865689,7.093685443,6.22643476,0.160605553
MIKNUQ_spec_0_BA_2H,n1c(cc(cc1)C)NC(=S)Nc1ccc(cc1)OC,2,0,-29.49100685,-75.03710175,-0.27245,0.01241,-7.41374593,0.337693474,-3.538026228,7.751439404,0.807439041,1.238483588,3.888236946,1.573793826,1.83934599,13.28771994,14.35842324,-1180.238697,-1179.971029,-1180.232139,7.283621015,-0.178452361,3.731036688,3.552584327,1.691333596,0.591249415
MIKPAY_spec_0_BA_2H,n1c(cccc1C)NC(=S)Nc1ccc(cc1)OC,2,0,-29.4559288,-74.02600861,-0.27293,0.01044,-7.426807402,0.284087016,-3.571360193,7.710894418,0.827051503,1.209114544,3.875175474,1.573554456,1.834923341,13.28748057,14.35400059,-1180.240567,-1179.972386,-1180.235416,7.297580463,-0.140165921,3.718873192,3.578707271,1.721912132,0.580749727
MILTOS_spec_0_BA_2H,CC1(c2c(SC(C)(C)C1)ccc(NC(Nc3ccc([N+]([O-])=O)cc3)=O)c2)C,2,0,6.835003376,19.79424858,-0.27716,-0.02531,-7.541911624,-0.688720534,-4.115316079,6.85319109,1.235616095,0.809312863,3.760071252,1.738470412,1.996967369,13.45239653,14.51604461,-1564.118532,-1563.848296,-1564.142667,7.35349989,0.656747139,3.348376376,4.005123515,2.395342185,0.417476888
MILTUY_spec_0_BA_2H,CC1(C)CC(C)(C)Sc2c1cc(NC(Nc3ccc([N+]([O-])=O)cc3)=S)cc2,2,0,7.072102547,19.83188248,-0.2803,-0.03092,-7.62735542,-0.841376488,-4.234365954,6.785978932,1.32109569,0.75694744,3.674627456,1.739814646,2.004996105,13.45374076,14.52407335,-1887.062948,-1886.790026,-1887.094685,7.426589711,0.863608202,3.281490755,4.145098956,2.61799387,0.381971865
MIMMED_spec_0_LB_E,Clc1ccc(C2=C(C(=O)[C@]3(O2)C(=O)N[C@H](C3)Cc2cccc(Br)c2)C)cc1,8,0,-33.66914749,14.64616394,-0.30499,-0.01567,-8.299204886,-0.426402638,-4.362803762,7.872802248,1.208848899,0.827233247,3.00277799,1.685899361,1.905717279,13.39982548,14.42479452,-4125.392338,-4125.095897,-4125.415912,8.066574627,0.641481543,3.712546542,4.354028085,2.553174802,0.391669226
MINHIC_spec_0_BA_2H,S=C(NC(=O)CCCl)Nc1ccc(Cl)cc1,2,0,14.61226177,-121.9415436,-0.30026,-0.00952,-8.170494964,-0.259052528,-4.214773746,7.911442436,1.122697781,0.890711657,3.131487912,1.489928999,1.762374219,13.20385511,14.28145147,-1890.495626,-1890.198216,-1890.510362,8.092942474,0.40098719,3.845977642,4.246964832,2.344879763,0.426461099
MINYUE_spec_0_LB,S1(=O)(=O)c2ccc(cc2-c2c1cccc2)c1[n+]([O-])cccc1,6,0,-68.86375427,-73.85123444,-0.30301,-0.02259,-8.245326314,-0.614705526,-4.43001592,7.630620788,1.285940004,0.777641256,3.056656562,1.579519709,2.117847747,13.29344582,14.63692499,-1332.999758,-1332.704833,-1333.027885,8.025322145,0.765375048,3.629973549,4.395348596,2.661050973,0.375791374
MINZOB_spec_0_LB_E,C1=CC(=O)C=C[C@@]21CCC(=O)N2,8,0,25.64310837,-103.8118591,-0.34655,-0.02352,-9.43011067,-0.640012128,-5.035061399,8.790098542,1.442068207,0.693448476,1.871872206,1.428709645,1.47112142,13.14263576,13.99019867,-553.590705,-553.236668,-553.613201,9.633842422,0.612147654,4.510847384,5.122995038,2.909107306,0.343748062
MIPLUT_spec_1_BA_2H,O=N(=O)c1ccc(cc1)NC(=O)Nc1cccc2c1cccc2,2,0,-61.84697342,-72.5426712,-0.29172,-0.02591,-7.938109608,-0.705047374,-4.321578491,7.233062234,1.291018938,0.774581976,3.363873268,1.613290653,1.778987913,13.32721677,14.29806516,-1045.541933,-1045.254809,-1045.566328,7.813046014,0.663822103,3.574611955,4.238434058,2.51276551,0.397967895
MIPPOQ_spec_0_LB_E,S1(=O)(=O)N([C@@H]2[C@]3(CC[C@@H](C2)C3(C)C)C1)C(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]([C@@H]1C(=O)OC)C(=O)OC,8,0,43.28473282,89.48707581,-0.30966,0.04549,-8.426282124,1.237846586,-3.594217769,9.66412871,0.668368653,1.496180283,2.875700752,1.840060475,2.077926285,13.55398659,14.59700353,-2006.332041,-2006.029934,-2006.296504,8.22075442,-0.967011522,4.593882971,3.626871449,1.431707837,0.698466526
MISGEC_spec_0_BA_2H,S=C(N[C@H]([C@@H]1N(N(C(=O)C1)C)C)Cc1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,36.03915024,20.80977058,-0.30301,0.00544,-8.245326314,0.148030016,-4.048648149,8.39335633,0.976459904,1.024107591,3.056656562,1.773989615,2.724626472,13.48791573,15.24370372,-2143.255337,-2142.957994,-2143.255293,8.09111931,-0.001197302,4.046158306,4.044961004,2.021882029,0.494588698
MISMIL_spec_0_LB_E,O=C(N(C(C)([NH2+]1)C)C)[C@H]1Cc2ccccc2,8,1,38.50312805,-21.99815178,-0.45104,-0.08348,-12.27342986,-2.271607672,-7.272518764,10.00182218,2.643994674,0.378215588,-0.97144698,1.723824935,1.520415654,13.43775105,14.0394929,-691.384619,-690.933887,-691.470911,12.26504874,2.348126129,4.958461308,7.306587437,5.383345423,0.185758097
MIWHOP02_spec_0_BA_2H,Clc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,2,0,-46.14722061,-138.1165466,-0.29626,0.00674,-8.061649364,0.183404836,-3.939122264,8.2450542,0.940969206,1.062734034,3.240333512,1.498278802,2.406149184,13.21220492,14.92522643,-1929.544585,-1929.25111,-1929.511434,7.985865615,-0.902085121,4.443975368,3.541890247,1.411459952,0.708486272
MIWNAK_spec_0_BA_2H,Clc1cc(C(F)(F)F)cnc1N1CCC(CC1)NC(=S)Nc1cccnc1,2,0,-8.18663311,-14.58753109,-0.29827,0.00766,-8.116344278,0.208439324,-3.953952477,8.324783602,0.938987783,1.064976583,3.185638598,1.681931083,2.024349894,13.3958572,14.54342714,-2089.850294,-2089.547554,-2089.84567,8.237979236,-0.125825514,4.181902375,4.056076861,1.967018599,0.508383602
MIXSIV_spec_0_LB_E,C1(=O)NC[C@H]2N[C@@](C)(C(=O)OC)C[C@@H]12,8,0,26.74977303,-84.23352814,-0.32365,0.0746,-8.80696961,2.02997044,-3.388499585,10.83694005,0.529758833,1.887651393,2.495013266,1.472021951,1.903663724,13.18594807,14.42274097,-686.641663,-686.316836,-686.5652,8.838997428,-2.080665278,5.459831353,3.379166075,1.0457066,0.956291182
MIXSOB_spec_0_LB_E,C1(=O)NC[C@@H]2N[C@@](Cc3ccccc3)(C[C@H]12)C(=O)OC,8,0,-0.762871206,-18.83780861,-0.31396,0.04734,-8.543291144,1.288187676,-3.627551734,9.83147882,0.6692346,1.494244321,2.758691732,1.607527628,1.749286063,13.32145374,14.26836331,-917.69175,-917.3801,-917.646633,8.48043281,-1.227696734,4.854064772,3.626368038,1.354591025,0.738230198
MIXSUH_spec_0_LB_E,[C@@]1(C(=O)OC)(Cc2ccccc2)N[C@@H]2CCNC(=O)[C@@H]2C1,8,0,3.621457815,2.897879124,-0.31311,0.05366,-8.520161454,1.460163724,-3.529998865,9.980325178,0.624272845,1.601863685,2.781821422,1.63785277,1.907574303,13.35177888,14.42665155,-957.01472,-956.706549,-956.963715,8.385764349,-1.387917457,4.886840903,3.498923446,1.252595033,0.79834262
MIXZAV_spec_0_BA_2H,c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl,2,0,-45.1458168,-135.6419067,-0.29468,0.02695,-8.018655352,0.73334723,-3.642654061,8.752002582,0.758050999,1.319172458,3.283327524,1.487923586,1.678444247,13.2018497,14.19752149,-1606.602774,-1606.309926,-1606.565688,7.968804067,-1.00916198,4.488983024,3.479821043,1.348763677,0.741419729
MIXZIE_spec_0_LA,O[C@H](c1c2cc(OC)ccc2ncc1)[C@@H]3C[C@H]4[C@@H](C=C)C[N@@+]3(N)CC4,5,1,38.77955627,50.22111511,-0.38699,-0.09996,-10.53053969,-2.720051544,-6.625295615,7.810488142,2.809974306,0.35587514,0.77144319,1.818750989,1.73349472,13.5326771,14.25257197,-1092.25521,-1091.873306,-1092.360489,10.39214251,2.864788981,3.763676763,6.628465743,5.836919704,0.171323241
MIYCIH_spec_0_BA_2H,S=C(NC(=O)C(C)(C)C)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)C(C)(C)C,2,0,50.0674057,41.41182327,-0.2977,0.01992,-8.10083378,0.542051088,-3.779391346,8.642884868,0.826332825,1.210166133,3.201149096,1.784684523,3.023037076,13.49861064,15.54211432,-1871.234013,-1870.935966,-1871.220992,8.110276136,-0.354319639,4.232297888,3.877978248,1.776660775,0.562853649
MIYGIK_spec_0_BA_2H,N(Cc1cccnc1)C(=S)NCc1cccnc1,2,0,-23.06873131,-83.25323486,-0.29654,0.02888,-8.069268556,0.785865232,-3.641701662,8.855133788,0.74883064,1.335415443,3.23271432,1.538958231,3.056549955,13.25288435,15.5756272,-1121.033926,-1120.737441,-1121.004955,8.067771929,-0.788341469,4.428056699,3.63971523,1.49586239,0.668510691
MIZDAB_spec_0_LB_E,O=C1N[C@@]2(OC(C[C@H]2c2ccccc2)(C)C)C[C@@H]1C(=O)OC,8,0,6.318481922,1.969696283,-0.32485,0.04788,-8.83962329,1.302881832,-3.768370729,10.14250512,0.700054759,1.428459685,2.462359586,1.656168859,1.748433881,13.37009497,14.26751113,-1016.212212,-1015.890934,-1016.168122,8.742424169,-1.199750626,4.971087397,3.771336772,1.430570407,0.699021869
MIZDAD_spec_0_LB_E,S1C(=NC(=O)[C@@]21C(N[C@@H](C(F)(F)F)[C@@H]2c1ccc(Br)cc1)(C(=O)OCC)C(=O)OCC)c1ccccc1,8,0,-27.11934662,41.13825989,-0.3247,-0.04343,-8.83554158,-1.181791102,-5.008666341,7.653750478,1.638852651,0.610182984,2.466441296,1.828609482,1.849075812,13.5425356,14.36815306,-4723.649157,-4723.323639,-4723.70374,8.857800505,1.485279846,3.686260329,5.171540176,3.627636873,0.275661549
MOCDOA_spec_0_BA_2H,c1c2c(c(ccc2)NC(=S)NC(=O)c2sccc2)ncc1,2,0,-48.47412491,-124.7404251,-0.28806,-0.02085,-7.838515884,-0.56735769,-4.202936787,7.271158194,1.214708659,0.82324267,3.463466992,1.573273784,3.346189125,13.2871999,15.86526637,-1614.145826,-1613.849108,-1614.170522,8.074112185,0.672012734,3.701049725,4.37306246,2.583547466,0.38706469
MOCNEY_spec_1_LB,[O-][n+]1ccc2ccccc2c1c1c2ccccc2ccc1C,6,0,-52.28193665,-21.92558098,-0.28253,-0.00763,-7.688036842,-0.207622982,-3.947829912,7.48041386,1.041744568,0.959928211,3.613946034,1.615097033,2.367122068,13.32902315,14.88619931,-901.108132,-900.835957,-901.121925,7.406262795,0.37532684,3.515467977,3.890794818,2.153096602,0.464447345
MOCPAW_spec_0_LB_E,Brc1ccc(cc1)[C@H]1NC([C@H]([C@H]1C(=O)OC)C(=O)OC)(C(=O)OCC)C(=O)OCC,8,0,-15.467062,30.90258789,-0.31585,0.03537,-8.59472069,0.962467218,-3.816126736,9.557187908,0.761878044,1.312546027,2.707262186,1.752128685,1.843265867,13.4660548,14.36234311,-4007.484543,-4007.174447,-4007.456427,8.438146294,-0.765075722,4.601611008,3.836535286,1.599331514,0.625261237
MODNEZ_spec_1_BA_1H,Oc1c(c2c(ccc3c2cccc3)O)c2c(cc1/C=N/CCC)cccc2,1,0,-57.96609497,21.27006721,-0.27053,-0.00411,-7.361500042,-0.111838854,-3.736669448,7.249661188,0.962989732,1.038432672,3.940482834,1.71678373,1.87375677,13.43070984,14.39283402,-1132.449158,-1132.188065,-1132.462066,7.10470606,0.351244751,3.376730654,3.727975406,2.057878174,0.485937415
MOHBOA_spec_0_BB,[N@@]12C[C@H]([C@H](Br)C)[C@@H](CC1)C[C@H]2[C@H](O)c1c2cc(OC)ccc2ncc1,4,0,35.34423065,49.26437378,-0.29822,0.00103,-8.114983708,0.028027742,-4.043477983,8.14301145,1.003910795,0.99610444,3.186999168,1.728660336,1.845572178,13.44258645,14.36464942,-3611.39316,-3611.099892,-3611.397279,7.980232855,0.112083757,3.934074549,4.046158306,2.080717692,0.480603401
MOKQAF_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2cc(cc(c2)Cl)Cl)c(ccc1)Cl,2,0,-58.45727539,-132.6848907,-0.31217,-0.01524,-8.494582738,-0.414701736,-4.454642237,8.079881002,1.227978324,0.814346622,2.807400138,1.550428986,1.833605938,13.2643551,14.35268318,-2962.123575,-2961.81731,-2962.14703,8.333899421,0.638243387,3.847828017,4.486071404,2.615090455,0.38239595
MOLGAW_spec_0_LB_E,S1(=O)(=O)N(C(=O)[C@H]2N[C@H]([C@H]([C@H]2C(=O)OCC)C(=O)OCC)c2ccccc2)[C@H]2[C@@]3(CC[C@H](C2)C3(C)C)C1,8,0,43.8689537,90.31653595,-0.31796,0.04821,-8.652136744,1.311861594,-3.670137575,9.963998338,0.675928948,1.479445441,2.649846132,1.877519647,1.991697935,13.59144576,14.51077518,-2084.978881,-2084.668001,-2084.935483,8.459480032,-1.180920337,4.820200185,3.639279847,1.37383898,0.72788734
MOPBAW_spec_0_LB_E,O=C1[C@@H]2[C@@]3(NC([C@@H]2CCC1)(C(=O)OC)C(=O)OC)c1c(NC3=O)cc(Br)cc1,8,0,-24.21012115,27.34354782,-0.30879,0.01734,-8.402608206,0.471845676,-3.965381265,8.874453882,0.885927674,1.128760314,2.89937467,1.699254272,1.804829458,13.41318039,14.3239067,-3870.65229,-3870.350144,-3870.643506,8.221815665,-0.239024938,4.230420301,3.991395364,1.882937842,0.531084977
MOPBEA_spec_0_LB_E,O(C(=O)C1(N[C@]2([C@@H]3[C@H]1CCCC3=O)c1c(NC2=O)ccc(c1)Cl)C(=O)OC)C,8,0,-24.17323303,27.29841042,-0.30323,0.01963,-8.251312822,0.534159782,-3.85857652,8.785472604,0.847342735,1.180159998,3.050670054,1.697313902,1.80563069,13.41124002,14.32470794,-1756.649469,-1756.350968,-1756.637005,8.122630111,-0.33916289,4.2308965,3.891733611,1.789879579,0.558696804
MOQNAH_spec_0_BA_2H,n1c(ccc2c1nccc2)NC(=O)NCCCC,2,0,34.64312363,-72.30743408,-0.31026,-0.0153,-8.442608964,-0.41633442,-4.429471692,8.026274544,1.222249461,0.818163584,2.859373912,1.592456574,1.766873237,13.30638269,14.28595048,-799.333772,-799.026995,-799.351289,8.347831658,0.476662094,3.935584782,4.412246876,2.473320176,0.404314819
MORXAV_spec_0_BA_2H,O=C(NC(=S)Nc1cccc2ccccc12)[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,2,0,65.30047607,29.94522858,-0.27989,-0.00093,-7.616198746,-0.025306602,-3.820752674,7.590892144,0.961557003,1.039979946,3.68578413,1.732288925,1.902403576,13.44621504,14.42148082,-1435.837953,-1435.562967,-1435.845333,7.48275404,0.200820132,3.640966954,3.841787086,2.026841798,0.493378418
MORXUN_spec_1_LB_C,O(C([C@H]1N2[C]N(N=C2CC1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C(C)(C)C)(C)C,7,0,31.59828758,92.31756592,-0.42401,-0.11942,-11.53790571,-3.249585388,-7.393745551,8.288320326,3.297861999,0.303226757,-0.235922838,2.189241174,1.84798748,13.90316729,14.36706473,-1693.771808,-1693.355321,-1693.902821,11.33319435,3.565047148,3.884073602,7.44912075,7.143196247,0.139993354
MORYEY_spec_1_LB_C,OC(c1ccccc1)(c1ccccc1)[C@H]1N2C(=NN([C]2)c2c(cc(cc2C)C)C)CC1,7,0,-0.941982448,61.78522491,-0.42536,-0.09821,-11.5746411,-2.672431594,-7.123536349,8.90220951,2.850122212,0.350862148,-0.272658228,2.114765767,1.764347839,13.82869188,14.28342508,-1285.053457,-1284.631047,-1285.164192,11.49436747,3.013254379,4.240556547,7.253810926,6.204111697,0.161183429
MORZOJ_spec_0_LB_E,c1(ccccc1)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]([C@@H](N1)C(=O)OC)C(=O)OC,8,0,-21.77869797,22.44672585,-0.32542,0.0053,-8.855133788,0.14422042,-4.355456684,8.999354208,1.053964678,0.9487984,2.446849088,1.724261116,1.948239013,13.43818723,14.46731626,-1679.143761,-1678.824875,-1679.144266,8.6773345,0.013741757,4.331796372,4.345538129,2.179661739,0.458786784
MOSRAO_spec_0_LB_E,O=C([C@@H](NC/1=O)[C@@H](C)CC)C1=C(C)\NNc2c([N+]([O-])=O)cc([N+]([O-])=O)cc2,8,0,24.76654434,-20.54405212,-0.32756,-0.05527,-8.913366184,-1.503974078,-5.208670131,7.409392106,1.830800972,0.546209018,2.388616692,1.733886883,1.847992511,13.447813,14.36706976,-1346.153235,-1345.835024,-1346.209755,8.658966805,1.537988328,3.560489239,5.098477567,3.650407536,0.273942016
MOSTOE01_spec_0_BA_2H,N(C(=S)NC(=O)c1occc1)c1cc(C(F)(F)F)ccc1,2,0,-59.22119522,-116.816925,-0.30749,-0.02576,-8.367233386,-0.700965664,-4.534099525,7.666267722,1.340812717,0.745816315,2.93474949,1.556445358,2.857557959,13.27037147,15.3766352,-1458.584683,-1458.274989,-1458.614789,8.427207312,0.819226408,3.803990452,4.62321686,2.809435829,0.35594335
MOSVAT_spec_0_BA_1H,Oc1c(c2c3ccccc3cc(c3c(cc(cc3C(C)C)C(C)C)C(C)C)c2O)c2c(cc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc2,1,0,64.67266083,130.8722076,-0.27553,0.00808,-7.497557042,0.219868112,-3.638844465,7.717425154,0.857876091,1.165669508,3.804425834,2.053617658,2.145077834,13.76754377,14.66415508,-2090.877839,-2090.616676,-2090.883713,7.106610858,0.159839763,3.473385547,3.633225311,1.900210325,0.526257534
MOYRAV_spec_0_BA_2H,Brc1ccc(NC(=O)N[C@@]2(C(=O)N(c3c2cccc3)C)CC(=O)OCC)cc1,2,0,-40.85562897,0.535948992,-0.29003,0.03217,-7.892122342,0.875390738,-3.508365802,8.76751308,0.70194538,1.424612268,3.409860534,1.700649255,1.850097693,13.41457537,14.36917494,-3813.677211,-3813.391045,-3813.651617,7.786977492,-0.696448571,4.241713032,3.54526446,1.48158303,0.674953735
MOZYAC_spec_0_BA_2H,O=C(C(C)(C)C)NC(Nc1cc([N+]([O-])=O)ccc1Cl)=S,2,0,31.73212433,-62.85448456,-0.31772,-0.03346,-8.645606008,-0.910493444,-4.778049726,7.735112564,1.475722492,0.677634179,2.656376868,1.609849713,2.59193191,13.32377583,15.11100916,-1714.038357,-1713.722955,-1714.055107,8.582529983,0.45579095,4.063369516,4.519160466,2.5130389,0.3979246
MUDHAX_spec_0_LB_E,N1C(=O)[C@@]2(c3c(cccc3)N(C2=O)C)C[C@]1(C)O,8,0,2.983343124,-66.21544647,-0.30435,0.03059,-8.28178959,0.832396726,-3.724696432,9.114186316,0.761086236,1.313911556,3.020193286,1.539948148,1.7243756,13.25387426,14.24345285,-839.099984,-838.799433,-839.073483,8.178413481,-0.721129311,4.449771396,3.728642085,1.562189443,0.640127229
MUGPUZ_spec_0_BA_2H,C(=S)(Nc1cc(ccn1)C)Nc1c(cccc1)Cl,2,0,-21.95932007,-96.33796692,-0.28875,0.0077,-7.85729175,0.20952778,-3.823881985,8.06681953,0.906309691,1.103375601,3.444691126,1.529764105,2.541536785,13.24369022,15.06061403,-1525.316355,-1525.031515,-1525.314238,7.750895176,-0.057606534,3.904250855,3.846644321,1.894943881,0.527720114
MUGQAG_spec_0_BA_2H,c1(nc(ccc1)C)NC(=S)Nc1c(cccc1)Cl,2,0,-21.29851913,-96.25939178,-0.28926,0.00715,-7.871169564,0.19456151,-3.838304027,8.065731074,0.913282235,1.09495177,3.430813312,1.529684871,2.620486889,13.24361099,15.13956413,-1525.31868,-1525.033003,-1525.316629,7.773671118,-0.055810581,3.91474085,3.858930268,1.901957676,0.525774055
MUGQEK_spec_0_BA_2H,c1ccc(nc1NC(=S)Nc1c(cccc1)Br)C,2,0,-20.62056351,-95.77677917,-0.28937,0.00737,-7.874162818,0.200548018,-3.8368074,8.074710836,0.911555307,1.097026141,3.427820058,1.529287288,2.673441799,13.2432134,15.19251904,-3639.322266,-3639.036706,-3639.320179,7.770487384,-0.056790192,3.913638788,3.856848596,1.900441239,0.526193591
MUJBOJ_spec_0_LB_E,O(c1c(c(NC(=O)[C@@H]2CCCN2)ccc1)c1c(OC)cccc1NC(=O)[C@H]1NCCC1)C,8,0,5.836921692,73.85596466,-0.29028,0.03761,-7.898925192,1.023420754,-3.437752219,8.922345946,0.662277634,1.50994077,3.403057684,1.809400117,1.896481863,13.52332623,14.41555911,-1452.63959,-1452.360748,-1452.610807,7.587681199,-0.783225726,4.185453462,3.402227736,1.38278369,0.723178909
MULMUD_spec_0_BA_2H,O=C(NC(=S)Nc1cc(Cl)c(F)cc1)c1c2c(cccc2)ccc1,2,0,-64.46321106,-71.5121994,-0.30248,-0.02574,-8.230904272,-0.700421436,-4.465662854,7.530482836,1.324094694,0.755232994,3.071078604,1.618390973,1.862528961,13.33231709,14.38160621,-1836.188658,-1835.890936,-1836.220677,8.101432431,0.871281817,3.615075307,4.486357124,2.783814794,0.359219299
MULNAK_spec_0_BA_2H,O=C(NC(=S)Nc1c(F)cc(F)cc1)c1c2ccccc2ccc1,2,0,-64.91272736,-71.85379791,-0.30213,-0.02008,-8.221380282,-0.546404912,-4.383892597,7.67497537,1.252024494,0.798706419,3.080602594,1.612569542,2.747299137,13.32649566,15.26637638,-1475.833512,-1475.532827,-1475.859456,8.182059809,0.705972562,3.738043624,4.444016185,2.641659895,0.378549866
MULPIV_spec_1_LB,c1(cccc([n+]1[O-])C)C,6,0,36.66300583,-118.7222672,-0.28871,0.02433,-7.856203294,0.662053362,-3.597074966,8.518256656,0.759483356,1.316684548,3.445779582,1.331922017,2.457043989,13.04584813,14.97612123,-402.106082,-401.81796,-402.062353,7.840202991,-1.189927311,4.515065151,3.32513784,1.22440555,0.816722858
MULPOB_spec_0_LB,[O-][n+]1ccccc1c1ccccc1,6,0,22.31782913,-142.1083527,-0.28977,0.00428,-7.885047378,0.116464792,-3.884291293,8.00151217,0.942804218,1.060665598,3.416935498,1.413574368,2.301006179,13.12750048,14.82008342,-554.507808,-554.22277,-554.505607,7.756283033,-0.059892291,3.908087662,3.848195371,1.894610471,0.527812981
MUMCUU_spec_0_LB_E,N1[C@@]2([C@@H](C(=O)OCc3ccccc3)[C@](C1=S)(C(F)(F)F)C(=O)OCC)C(=O)N(c1c2cccc1)Cc1ccccc1,8,0,-44.76102066,67.89543152,-0.29709,0.00697,-8.084234826,0.189663458,-3.947285684,8.273898284,0.941579394,1.062045331,3.21774805,1.840153208,3.135125309,13.55407932,15.65420255,-2341.782804,-2341.488457,-2341.786967,8.009593956,0.113281058,3.948156449,4.061437507,2.088984421,0.478701512
MUMDEF_spec_0_LB_E,N1(c2c([C@]3(NC[C@@]([C@@H]3CO)(CO)C(F)(F)F)C1)cccc2)Cc1ccccc1,8,0,27.93835068,46.39144516,-0.27302,0.0451,-7.429256428,1.22723414,-3.101011144,8.656490568,0.555436989,1.800384237,3.872726448,1.724433584,2.09624673,13.4383597,14.61532398,-1373.666935,-1373.404024,-1373.624182,7.154176385,-1.163368984,4.158772685,2.995403701,1.078736927,0.927010076
MUMFOR_spec_1_LB_E,FC(F)(F)[C@@]1([C@@H]2[C@@]3(NC1)c1c(cccc1)N([C@H]3OC2)Cc1ccccc1)CO,8,0,-13.3416214,38.20937347,-0.2757,0.04296,-7.50218298,1.169001744,-3.166590618,8.671184724,0.578196432,1.729516033,3.799799896,1.710010067,2.065477365,13.42393618,14.58455461,-1372.470477,-1372.204874,-1372.433447,7.227429474,-1.007638142,4.117533808,3.109895666,1.174422786,0.851482117
MURKUH_spec_0_LB_E,N#C[C@@H]([C@@]1(NCCC1)C(=O)OC)c1c(Br)cc(Br)c(OC)c1,8,0,-0.667914689,-25.14505386,-0.3084,0.0198,-8.39199576,0.53878572,-3.92660502,8.93078148,0.863207045,1.158470619,2.909987116,1.612267414,1.720514317,13.32619353,14.23959156,-6064.863377,-6064.561012,-6064.853934,8.227774961,-0.25695725,4.242366106,3.985408855,1.872007666,0.534185847
MURLAO_spec_0_LB_E,N1C(=O)CC[C@]21[C@@H](c1cc(OC)c(cc1Br)Br)C(=O)N(C2=O)C,8,0,-28.44454765,-31.10723877,-0.31726,0.01214,-8.633088764,0.330346396,-4.151371184,8.96343516,0.961343637,1.040210765,2.668894112,1.610356462,1.700184657,13.32428258,14.2192619,-6138.962058,-6138.650871,-6138.960334,8.467833932,-0.046912454,4.257373193,4.210460739,2.082032609,0.480299874
MUSBOT_spec_0_BA_1H,Brc1c(O)c(c2c3CCCC(=O)c3cc(c2O)Br)c2CCCC(=O)c2c1,1,0,-49.33310318,7.825108051,-0.31604,-0.01361,-8.599890856,-0.370347154,-4.485119005,8.229543702,1.222199749,0.818196863,2.70209202,1.673072867,1.769991817,13.38699898,14.28906906,-6221.182261,-6220.874407,-6221.204349,8.377138336,0.601045403,3.888046466,4.489091869,2.591525846,0.385873057
MUSZUW_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C,2,0,-54.24631882,-83.56049347,-0.30221,-0.02001,-8.223557194,-0.544500114,-4.384028654,7.67905708,1.25143667,0.799081587,3.078425682,1.584269403,1.808254206,13.29819552,14.32733145,-2082.227223,-2081.93003,-2082.253701,8.0870376,0.720503449,3.683267075,4.403770525,2.632607742,0.3798515
MUTDOU_spec_0_LB_E,c1(ccccc1)[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@@H]1N[C@@H]([C@H]([C@]21COc1c(C2=O)cccc1)c1ccc(Cl)cc1)C(=O)OC,8,0,16.14549637,118.725975,-0.28382,-0.01521,-7.723139548,-0.413885394,-4.068512471,7.309254154,1.132317565,0.883144474,3.578843328,1.906276227,1.969846722,13.62020234,14.48892397,-2411.641393,-2411.367215,-2411.667876,7.460767229,0.720639506,3.370063862,4.090703368,2.482720615,0.402783944
MUTDUA_spec_0_LB_E,O=C1N([C@H]([C@H]1c1ccccc1)[C@@H]1N[C@@H]([C@H]([C@]21COc1c(C2=O)cccc1)c1ccc(cc1)C)C(=O)OC)c1ccc(OC)cc1,8,0,17.2579422,119.2320328,-0.27116,-0.01332,-7.378643224,-0.362455848,-3.870549536,7.016187376,1.06761357,0.936668499,3.923339652,1.921114986,1.999412139,13.6350411,14.51848939,-1991.349107,-1991.086957,-1991.373462,7.13346851,0.662733647,3.235367432,3.898101079,2.348294643,0.425840941
MUTFUE_spec_1_BA_PA,P1(=O)(Oc2c(-c3c(O1)c(cc1c3CCCC1=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1CCCC(=O)c1cc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)O,3,0,66.2885437,131.4449615,-0.30209,-0.01228,-8.220291826,-0.334155992,-4.277223909,7.886135834,1.159924502,0.862125076,3.08169105,2.088743124,2.142150411,13.80266924,14.66122766,-2735.123168,-2734.837228,-2735.143016,7.780827716,0.540091867,3.620367924,4.160459792,2.390561683,0.418311733
MUVMUO_spec_0_LB_E,O=C1N(c2c([C@@]31NC(=O)C(=C)[C@@H]3C)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1,8,0,-27.02691269,95.52674103,-0.30445,0.0212,-8.28451073,0.57688168,-3.853814525,8.86139241,0.838010874,1.193301938,3.017472146,1.811098617,1.922429073,13.52502473,14.44150632,-1495.067225,-1494.775986,-1495.054846,7.925020925,-0.336849921,4.130935423,3.794085502,1.74235171,0.573936935
MUXHET_spec_1_LB,C1(OP(N2C(C3=CC=CC4=C3C=CC=C4)CCC5=C2C(P(C6=CC=CC=C6)C7=CC=CC=C7)=CC=C5)O8)=CC=C9C(C=CC=C9)=C1C%10=C8C=CC%11=C%10C=CC=C%11,6,0,25.76184082,133.8651276,-0.27692,0.00309,-7.535380888,0.084083226,-3.725648831,7.619464114,0.910855344,1.09786917,3.766601988,1.984237886,2.216225245,13.698164,14.73530249,-2853.757571,-2853.487981,-2853.766132,7.335921326,0.232956795,3.551482265,3.784439061,2.016338241,0.495948537
MUXZAJ_spec_0_BA_2H,C(=O)(c1ccc(NC(=O)Nc2cccnc2)cc1)O,2,0,-22.75876045,-126.8772202,-0.30697,0.00239,-8.353083458,0.065035246,-4.144024106,8.418118704,1.019998434,0.980393662,2.948899418,1.529067476,1.71107125,13.24299359,14.2301485,-892.017794,-891.713442,-892.017396,8.281844013,-0.010830137,4.146337075,4.135506938,2.062352544,0.484883151
MUZMUR_spec_0_BA_2H,Clc1c(NC(=O)N/C(=N/c2ccccc2)/c2ccccc2)cccc1,2,0,-57.49238586,-23.44665909,-0.29674,0.00008,-8.074710836,0.002176912,-4.036266962,8.076887748,1.008522806,0.991549219,3.22727204,1.650464659,1.808971522,13.36439077,14.32804877,-1471.510537,-1471.218655,-1471.518756,7.942517855,0.223650497,3.859433679,4.083084176,2.159847503,0.462995651
MXYLUR_spec_0_BA_2H,[C@@H]1([C@H](O)[C@@H](O)[C@H](O)CO1)NC(=O)NC,2,0,23.75679398,-87.37023163,-0.33214,0.08918,-9.037994396,2.426712652,-3.305640872,11.46470705,0.476560872,2.098367824,2.26398848,1.495099452,1.717508382,13.20902557,14.23658563,-760.878601,-760.541223,-760.796677,9.180527709,-2.229266734,5.704897221,3.475630488,1.058740133,0.944518838
NABKOT_spec_0_BA_2H,S=C(NC(=O)c1cc2ccccc2oc1=O)Nc1c(OC)cccc1,2,0,-44.49965668,-53.16107559,-0.28007,-0.05003,-7.621096798,-1.361386342,-4.49124157,6.259710456,1.611196794,0.620656647,3.680886078,1.683676029,1.940184275,13.39760214,14.45926152,-1503.017548,-1502.743349,-1503.074791,7.461338669,1.55766217,2.951838249,4.509500419,3.444564423,0.290312468
NACMUB_spec_0_LB_E,N1C(=O)CC[C@@]21CCCC[C@H]2CS(=O)(=O)c1ccccc1,8,0,31.61963463,35.77590561,-0.33714,0.0129,-9.174051396,0.35102706,-4.411512168,9.525078456,1.021589465,0.97886679,2.12793148,1.66053595,1.768982566,13.37446207,14.28805981,-1301.061461,-1300.726379,-1301.052875,9.118050335,-0.23363708,4.675843708,4.442206627,2.110121825,0.473906287
NAFWAT_spec_0_BA_2H,O=C(c1ccccc1S(=O)(=O)NC(=O)Nc1nc(ccn1)C)OC,2,0,-35.2975769,-82.76515961,-0.34163,-0.00362,-9.296230582,-0.098505268,-4.697367925,9.197725314,1.199495781,0.833683632,2.005752294,1.627652457,1.728105249,13.34157857,14.2471825,-1535.344415,-1535.005847,-1535.347418,9.212909275,0.081715834,4.565596721,4.647312555,2.365245476,0.422789097
NAGJOY_spec_0_LB_E,O=C1c2cccc3c2c(ccc3)[C@]21N[C@@H]([C@]1([C@H]2c2ccccc2)CC(=O)N(C1=O)c1ccccc1)c1ccccc1,8,0,-26.47403526,98.48711395,-0.30364,-0.02717,-8.262469496,-0.739333738,-4.500901617,7.523135758,1.346387731,0.742728099,3.03951338,1.862426091,1.923565273,13.57635221,14.44264252,-1722.762906,-1722.467383,-1722.799288,8.041594562,0.990005155,3.525794704,4.515799859,2.891893896,0.345794153
NAGKEP_spec_0_LB_E,O=C1[C@]2(N[C@@H]([C@H]([C@@]32C(=O)N(C(=O)C3)c2ccccc2)c2ccccc2)c2ccccc2)c2c3c(ccc2)cccc13,8,0,-26.40332985,98.60395813,-0.30223,-0.02529,-8.224101422,-0.688176306,-4.456138864,7.535925116,1.317500723,0.759012866,3.077881454,1.861233592,1.941926787,13.57515971,14.46100403,-1722.757926,-1722.464372,-1722.793046,7.988015316,0.955664368,3.516175474,4.471839842,2.843622527,0.351664115
NAKBAG_spec_0_LB_E,O=C([C@H]1[C@@]23N[C@]4([C@@H]1C(=O)OC)CCCC4=C1CCC[C@H]1[C@@H]2CCC3)OC,8,0,39.41424561,66.03803253,-0.29652,0.06902,-8.068724328,1.878130828,-3.09529675,9.946855156,0.481602568,2.076400889,3.233258548,1.750441936,1.948805736,13.46436805,14.46788298,-1173.453252,-1173.167309,-1173.391171,7.78090935,-1.689310923,4.735110137,3.045799213,0.979585752,1.020839674
NALYOR_spec_0_BA_2H,Clc1c(cccc1)C(=O)NC(=S)Nc1ccccn1,2,0,-17.83116531,-136.412674,-0.30645,-0.01589,-8.33893353,-0.432389146,-4.385661338,7.906544384,1.216335762,0.822141412,2.963049346,1.530178426,2.882070396,13.24410454,15.40114764,-1599.341654,-1599.035995,-1599.362649,8.317409312,0.571303343,3.873052985,4.444356328,2.549965524,0.392162165
NAMQEA_spec_0_BA_2H,S=C(Nc1ccc(C#Cc2ccc(C)cc2)cc1)NC(=O)CCCCC,2,0,-1.114308357,20.13088989,-0.27154,-0.01138,-7.388983556,-0.309665732,-3.849324644,7.079317824,1.046520342,0.955547599,3.91299932,1.736630776,1.846008012,13.45055689,14.36508526,-1435.748056,-1435.483571,-1435.766315,7.197007129,0.496852953,3.350077088,3.846930041,2.208735851,0.452747665
NATFAQ_spec_1_BA_2H,O=C(c1ccc(OC)cc1)NC(NCC[NH+]2CCOCC2)=S,2,1,27.41911316,-22.8052597,-0.39978,-0.11114,-10.87857349,-3.024274996,-6.951424244,7.854298496,3.076168995,0.325079669,0.423409384,1.848420566,1.660103877,13.56234668,14.17918112,-1372.833876,-1372.397726,-1372.95258,11.86825211,3.230102026,4.319075042,7.549177068,6.597486018,0.151572887
NATXIS_spec_0_LB_E,N1/C(=N/c2ccccc2)/CC[C@H]1c1ccccc1,8,0,-20.40847969,-39.15593338,-0.27929,0.04187,-7.599871906,1.139341318,-3.230265294,8.739213224,0.596999616,1.675042955,3.70211097,1.560219259,1.850318016,13.27414537,14.36939526,-728.859333,-728.58552,-728.819555,7.450835068,-1.082415069,4.266625069,3.18421,1.188198302,0.84161036
NAVHEA_spec_0_LB_E,O=C(OC)C1(C(OC)=O)[C@@H](c2ccc([N+]([O-])=O)cc2)N[C@@H](c3ccccc3)C1,8,0,-24.05064583,22.01493645,-0.32423,-0.02576,-8.822752222,-0.700965664,-4.761858943,8.121786558,1.395955214,0.71635536,2.479230654,1.724817969,1.799588905,13.43874408,14.31866615,-1335.017208,-1334.698418,-1335.042059,8.674722206,0.676230501,3.999245852,4.675476354,2.733025168,0.365894911
NAXBIZ_spec_0_BA_1H,N1(Cc2c3c(ccc(O)c3c3c(O)ccc4c3c3c(OCN(C3)[C@@H](c3ccccc3)C)cc4)ccc2OC1)[C@@H](c1ccccc1)C,1,0,36.31101227,126.1257477,-0.26791,0.00858,-7.290206174,0.233473812,-3.528366181,7.523679986,0.827345656,1.208684656,4.011776702,1.929749698,2.061021558,13.64367581,14.5800988,-1956.419678,-1956.164915,-1956.423131,6.932457898,0.093960964,3.419248467,3.513209431,1.804876221,0.554054615
NAXHUR_spec_0_BA_2H,N(C(=O)Nc1nonc1CO)Cc1ccccc1,2,0,5.380589008,-109.4625244,-0.3302,0.00216,-8.98520428,0.058776624,-4.463213828,9.043980904,1.101300295,0.908017554,2.316778596,1.540318331,1.645639397,13.25424445,14.16471664,-871.054564,-870.724892,-871.010738,8.970836661,-1.192566816,5.081701739,3.889134922,1.488219028,0.671944103
NAXJAZ_spec_0_BA_2H,N(c1c(non1)C)C(=O)NCc1ccccc1,2,0,5.369613647,-109.3309937,-0.32643,0.01418,-8.882617302,0.385857652,-4.248379825,9.268474954,0.9736624,1.027050033,2.419365574,1.52039052,1.643213218,13.23431663,14.16229046,-795.839454,-795.513631,-795.791774,8.866099982,-1.297439552,5.081769767,3.784330215,1.409071626,0.709687131
NAXJON_spec_0_BA_2H,c1ccccc1/C=C/c1nonc1NC(=O)NCc1ccccc1,2,0,-59.59243774,-33.63819885,-0.30812,-0.02739,-8.384376568,-0.745320246,-4.564848407,7.639056322,1.363901515,0.733190769,2.917606308,1.662179584,1.759703465,13.3761057,14.27878071,-1064.971253,-1064.667402,-1065.004349,8.268211101,0.900588494,3.683811303,4.584399798,2.852578454,0.350560034
NAZRIS_spec_1_BA_1H,c1(c(ccc2ccc3ccc4c(cccc4)c3c12)O)c1c(ccc2ccc3ccc4ccccc4c3c12)O,1,0,10.63941097,126.5110321,-0.26641,-0.00375,-7.249389074,-0.10204275,-3.675715912,7.147346324,0.945168098,1.058012857,4.052593802,1.804233545,1.923812871,13.51815966,14.44289012,-1535.590452,-1535.334423,-1535.602484,6.966907531,0.327407565,3.319749983,3.647157548,2.003427705,0.49914454
NEBYID_spec_0_BA_2H,O=C(N/C(N)=N/C(OC(C)(C)C)=O)NCc1ccccc1,2,0,25.24685669,-36.7097435,-0.32932,0.03628,-8.961258248,0.987229592,-3.987014328,9.94848784,0.798929622,1.251674707,2.340724628,1.641903552,1.88274052,13.35582967,14.40181777,-990.353777,-990.028004,-990.318323,8.864739412,-0.964752976,4.914746194,3.949993218,1.587309477,0.629996868
NEBZEA_spec_0_BA_2H,O=S(/N=C(NC(NCc1ccccc1)=O)\N)(c2ccc(C)cc2)=O,2,0,-22.49958992,-49.15634155,-0.32276,0.02459,-8.782751464,0.669128326,-4.056811569,9.45187979,0.870605661,1.148625658,2.519231412,1.655145286,1.737424189,13.3690714,14.25650143,-1463.515693,-1463.197225,-1463.495111,8.665960135,-0.560065035,4.613012585,4.05294755,1.780439956,0.56165893
NEFHEN_spec_0_LB_E,O(C(=O)[C@@H]1[C@@H](C(N[C@@]21c1ccccc1N(C)C2=O)(C(=O)OCC)C(=O)OCC)C(=O)OC)C,8,0,-15.47262383,32.52416611,-0.29615,0.03268,-8.05865611,0.889268552,-3.584693779,8.947924662,0.718045244,1.392669903,3.243326766,1.788030491,1.929480961,13.50195661,14.44855821,-1640.703273,-1640.414113,-1640.677847,7.868448424,-0.691877056,4.28016274,3.588285684,1.504124367,0.664838641
NEFHOX_spec_0_LB_E,O=C1N(c2c([C@@]31NC([C@@H]([C@H]3C(=O)OC)C(=O)OC)(C(=O)OCC)C(=O)OCC)cccc2)Cc1ccccc1,8,0,-6.213953972,72.44577789,-0.29566,0.03321,-8.045322524,0.903690594,-3.570815965,8.949013118,0.712409653,1.403686764,3.256660352,1.853154272,1.97979929,13.56708039,14.49887654,-1871.757245,-1871.471765,-1871.732414,7.768310472,-0.675686273,4.221998373,3.546312099,1.489381141,0.671419808
NEFNIX_spec_0_LB_E,Brc1ccc([C@H]2N[C@H](C[C@@]2(Br)S(=O)(=O)c2ccccc2)C(=O)OC)cc1,8,0,-35.73125076,-5.50283432,-0.32524,0.00828,-8.850235736,0.225310392,-4.312462672,9.075546128,1.024584859,0.976005054,2.45174714,1.672188985,1.730009569,13.3861151,14.24908681,-6598.470554,-6598.150733,-6598.469388,8.702777159,-0.031728492,4.367252826,4.335524334,2.152013176,0.46468117
NEFVUQ_spec_0_BB,O=C(OCC)/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C/c4cc(OCO5)c5cc4,4,0,-59.10784149,49.42937469,-0.24016,0.01429,-6.535089824,0.388850906,-3.073119459,6.92394073,0.681986139,1.466305461,4.766893052,1.809502708,2.039748431,13.52342882,14.55882568,-1855.891833,-1855.665051,-1855.887699,6.171055715,-0.112491928,3.141773821,3.029281893,1.460408882,0.684739741
NEGCOR_spec_1_BA_2H,FC(F)(F)C1(N=C(N(C)[C@@H]1NC(=O)N[C@H]1N(C(=NC1(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1)C)c1ccc(cc1)F)C(F)(F)F,2,0,-60.98677826,1.595976472,-0.32987,0.00547,-8.976224518,0.148846358,-4.41368908,9.125070876,1.067424657,0.936834271,2.325758358,1.830699154,1.88864312,13.54462527,14.40772037,-2765.398773,-2765.073124,-2765.394864,8.861365199,-0.106369363,4.483867281,4.377497918,2.136825961,0.467983831
NEGFEK_spec_0_BA_PA,P1(=O)(N[C@H](c2ccccc2)C)Oc2ccc3c(c2-c2c(O1)ccc1c2c2c(cccc2)o1)c1c(cccc1)o3,3,0,-52.22806931,81.00174713,-0.29807,-0.01067,-8.110901998,-0.290345638,-4.200623818,7.82055636,1.128132044,0.886421058,3.191080878,1.816048769,1.876702064,13.52997488,14.39577931,-2005.084024,-2004.792941,-2005.103068,7.920775946,0.518213902,3.701281022,4.219494924,2.405131805,0.415777629
NEJTEC_spec_0_LB_E,[Si]([C@]1([C@@H](NC(=O)[C@@H]1C)C)C)(C)(C(c1ccccc1)(C)C)C,8,0,46.88036728,57.86439133,-0.31002,0.04595,-8.436078228,1.25036383,-3.592857199,9.686442058,0.666324269,1.50077079,2.865904648,1.721926994,1.808451727,13.43585311,14.32752897,-1122.980613,-1122.677592,-1122.940554,8.245625639,-1.090061473,4.667843556,3.577782083,1.371138994,0.729320663
NEMBOX_spec_1_BA_1H,O1C(O[C@H]([C@@H]1C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)(C)C,1,0,10.56388378,109.5617828,-0.31468,0.04013,-8.562883352,1.091993482,-3.735444935,9.654876834,0.722616617,1.38385968,2.739099524,1.829898733,1.958660556,13.54382485,14.4777378,-1500.316628,-1499.99905,-1500.282954,8.641741989,-0.916316684,4.779029336,3.862712653,1.561043884,0.640596981
NEMRON_spec_0_BA_2H,Clc1ccc([C@H](C(C)C)C(NC(NC2=NC(Cl)=CC(OC)=N2)=O)=O)cc1,2,0,-4.569768429,-19.22732353,-0.32632,0.00983,-8.879624048,0.267488062,-4.306067993,9.14711211,1.013556046,0.986625263,2.422358828,1.685383475,1.730729411,13.39930959,14.24980666,-2023.873754,-2023.547656,-2023.848457,8.873583117,-0.688366786,4.780974951,4.092608166,1.75167636,0.570881713
NEPRUY_spec_0_LB_E,O=C(C1(C(OC(C)C)=O)NC(/C([C@H]1c2ccc(Cl)cc2)=C(c3ccccc3)/Nc4ccccc4OC)=O)OC(C)C,8,0,11.38319492,105.1285019,-0.26279,0.01328,-7.150883806,0.361367392,-3.394758207,7.512251198,0.767039266,1.303714223,4.15109907,1.883997739,2.202316417,13.59792385,14.72139366,-2260.486677,-2260.238378,-2260.486093,6.756563409,-0.015891458,3.386227433,3.370335975,1.677259548,0.596210647
NEPSAF_spec_0_LB_E,O(c1c(N[C@@H](c2ccccc2)[C@H]2C(=O)NC([C@@H]2c2ccccc2)(C(=O)OC(C)C)C(=O)OC(C)C)cccc1)C,8,0,14.29735565,104.2614212,-0.25864,0.03436,-7.037956496,0.934983704,-3.051486396,7.9729402,0.583948267,1.712480465,4.26402638,1.89249728,2.144323389,13.60642339,14.66340063,-1802.096088,-1801.846736,-1802.070568,6.785217013,-0.694434928,3.739825971,3.045391042,1.239951628,0.806483074
NEQJEA_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(ccc1)OC)c1c(Cl)cccc1,2,0,-48.60718918,-89.59273529,-0.28838,-0.01381,-7.847223532,-0.375789434,-4.111506483,7.471434098,1.131274487,0.883958766,3.454759344,1.585421195,3.326211953,13.29934731,15.8452892,-1697.83128,-1697.526147,-1697.851032,8.303096116,0.537479573,3.882808272,4.420287845,2.516084141,0.397442988
NEQSOS_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(C(F)(F)F)ccc1)c1c(cccc1Cl)Cl,2,0,-60.72344208,-111.7076111,-0.31059,-0.01242,-8.451588726,-0.337965588,-4.394777157,8.113623138,1.190224511,0.840177623,2.85039415,1.583226194,1.902449981,13.29715231,14.42152723,-2380.006953,-2379.701117,-2380.026753,8.32222573,0.53878572,3.891720005,4.430505725,2.521941578,0.396519891
NEQVAI_spec_0_BA_2H,C(=O)(NC(=S)Nc1ncccn1)c1c(cccc1)Cl,2,0,4.317941666,-135.4694061,-0.29556,-0.01319,-8.042601384,-0.358918366,-4.200759875,7.683683018,1.148302415,0.870850733,3.259381492,1.518556676,2.983159124,13.23248279,15.50223637,-1615.376515,-1615.082953,-1615.393228,7.988233007,0.454784128,3.766724439,4.221508568,2.365601051,0.422725548
NERJIG_spec_0_LB_E,N1C(C/C(=C\C(=O)OCc2ccccc2)/[C@@H]1c1ccccc1O)(C(=O)OCC)C(=O)OCC,8,0,-19.28224945,46.48470306,-0.30317,0.02447,-8.249680138,0.665862958,-3.79190859,8.915543096,0.806376605,1.240115342,3.052302738,1.797812277,2.061165307,13.51173839,14.58024255,-1550.349394,-1550.041347,-1550.335304,8.382390136,-0.383408626,4.382899381,3.999490755,1.824811034,0.548001947
NERREI_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1)C(C)(C)C,2,0,34.13376999,-62.69898605,-0.29577,0.0039,-8.048315778,0.10612446,-3.971095659,8.154440238,0.966933368,1.034197425,3.253667098,1.55810454,3.146120345,13.27203065,15.66519759,-1049.910142,-1049.607292,-1049.911736,8.24097249,0.043374972,4.098798759,4.142173731,2.093003856,0.477782206
NEVXIV_spec_1_BA_2H,Clc1cccc(Cl)c1C2=C(NC(NC(C)(C)C)=O)N=C3N=C(N)N=CC3=C2,2,0,-9.190565109,-14.06590557,-0.2991,-0.01076,-8.13892974,-0.292794664,-4.215862202,7.846135076,1.132627334,0.882902937,3.163053136,1.697803163,1.856896122,13.41172928,14.37597337,-2021.038463,-2020.747028,-2021.058003,7.930354359,0.531710756,3.699321801,4.231032558,2.41958357,0.41329426
NEWJIL_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCc1cccc(c1)CNC(=S)NC(=O)c1ccccc1,2,0,-43.34498978,30.8966713,-0.29795,-0.00787,-8.10763663,-0.214153718,-4.160895174,7.893482912,1.096667266,0.911853605,3.194346246,1.765356555,2.908184499,13.47928267,15.42726174,-2093.78568,-2093.489617,-2093.801319,8.056288718,0.425559085,3.815364817,4.240923901,2.356974549,0.424272719
NHMENT_spec_0_LB_E,OC[C@H]1C[C@@]2([N+]([O-])=O)N[C@@H]1[C@H](C3)[C@@]3([N+]([O-])=O)C2,8,0,16.76400948,-68.54101563,-0.34975,-0.0115,-9.51718715,-0.3129311,-4.915059125,9.20425605,1.312317154,0.762010919,1.784795726,1.550703204,1.656265539,13.26462932,14.17534279,-891.014411,-890.66488,-891.018378,9.511227853,0.107947624,4.701640115,4.809587739,2.460006897,0.406502925
NICGEL_spec_0_BA_2H,O=C(NCCCC)NC1=NC(N)=NC(C)=N1,2,0,36.63112259,-75.90392303,-0.33003,0.03188,-8.980578342,0.867499432,-4.056539455,9.848077774,0.835468237,1.196933595,2.321404534,1.550403631,1.853599101,13.26432975,14.37267635,-756.462489,-756.134422,-756.434325,8.927162364,-0.76638187,4.846772117,4.080390247,1.717595151,0.582209375
NICGOV_spec_0_BA_2H,O=C(Nc1nc(NC(=O)C)ccn1)NCCCC,2,0,36.09495926,-74.6999588,-0.32243,0.00821,-8.773771702,0.223405594,-4.275183054,8.997177296,1.015718016,0.984525217,2.528211174,1.60031687,1.78229604,13.31424299,14.30137329,-853.747095,-853.42777,-853.742535,8.689280305,-0.124083984,4.406682145,4.282598161,2.081004076,0.480537262
NIDYUW_spec_0_BA_2H,C(=O)(NC(=O)c1ccc(cc1)OC)Nc1ccccc1,2,0,-46.08912277,-87.08985138,-0.29524,0.00239,-8.033893736,0.065035246,-3.984429245,8.098928982,0.98010962,1.020294036,3.26808914,1.579818799,1.790852918,13.29374491,14.30993016,-915.281676,-914.989219,-915.284263,7.95816441,0.070395892,3.943884259,4.014280151,2.042966283,0.489484339
NIFBOU_spec_0_BA_2H,O=C(NC(=S)Nc1c(cccc1)OC)c1c(Cl)cccc1Cl,2,0,-49.99544144,-91.3477478,-0.28579,0.00247,-7.776746006,0.067212158,-3.854766924,7.843958164,0.94717665,1.055769269,3.52523687,1.578193571,1.825170954,13.29211969,14.3442482,-2157.437372,-2157.156497,-2157.442893,7.643001975,0.150234139,3.746383918,3.896618057,2.026438376,0.49347664
NIFCEL_spec_0_BA_2H,C(=S)(Nc1ncccn1)NC(=O)C(C)(C)C,2,0,38.16303635,-80.93376923,-0.28973,-0.00806,-7.883958922,-0.219323884,-4.051641403,7.664635038,1.070879303,0.933812052,3.418023954,1.545044973,3.04922257,13.25897109,15.56829982,-1081.989698,-1081.700643,-1081.999449,7.865591227,0.265338361,3.800126433,4.065464794,2.174665012,0.459840938
NIJHUJ_spec_0_BA_2H,C(=O)(NC)NC,2,0,47.42468643,-123.3886642,-0.32855,0.09632,-8.94030547,2.621002048,-3.159651711,11.56130752,0.431759077,2.316106487,2.361677406,1.232915653,1.638336175,12.94684177,14.15741342,-303.908288,-303.570383,-303.820526,9.194868117,-2.388126887,5.791497502,3.403370615,0.999994521,1.000005479
NIKYOX_spec_0_BA_2H,S=C(Nc1ccccc1)NC(=O)c1cccc(c1)C(=O)NC(=S)Nc1ccccc1,2,0,-64.22875214,-18.88596344,-0.30079,-0.0352,-8.184917006,-0.95784128,-4.571379143,7.227075726,1.445778906,0.691668689,3.11706587,1.738031635,2.094730848,13.45195775,14.61380809,-2015.135141,-2014.82312,-2015.177427,8.490528239,1.15066126,3.66993349,4.82059475,3.166015652,0.315854408
NILNAA_spec_0_LB_E,Clc1c(cccc1)[C@H]1[C@@](NC[C@]21Oc1c(C2=O)cccc1)(C(=O)OC)Cc1ccccc1,8,0,-27.93625259,56.43225861,-0.31271,-0.01305,-8.509276894,-0.35510877,-4.432192832,8.154168124,1.20455778,0.830180185,2.792705982,1.770072633,1.88418334,13.48399875,14.40326059,-1819.940527,-1819.634251,-1819.959893,8.334198746,0.526975972,3.903611387,4.430587359,2.514351763,0.397716825
NILNEE_spec_0_LB_E,O(C(=O)[C@@H]1NC[C@]2([C@H]1c1ccccc1)Oc1c(cccc1)C2=O)C,8,0,-37.08400345,-1.99633646,-0.31393,-0.0091,-8.542474802,-0.24762374,-4.395049271,8.294851062,1.164364372,0.858837684,2.759508074,1.659485464,1.744787389,13.37341158,14.26386464,-1089.960227,-1089.649872,-1089.973877,8.445194047,0.37143561,4.036879219,4.408314828,2.406963223,0.415461271
NIMMIF01_spec_0_LB,[P@]1(=O)([N@]2CCC[C@H]2CN1c1ccccc1)N1CCCCC1,6,0,45.03671265,9.66580677,-0.27844,0.05605,-7.576742216,1.52519897,-3.025771623,9.101941186,0.502930843,1.988344945,3.72524066,1.671503153,1.967531132,13.38542927,14.48660838,-1205.142812,-1204.8722,-1205.091277,7.363731377,-1.402339499,4.383035438,2.980695939,1.013515451,0.98666478
NIQFID_spec_2_BA_2H,O=C(Nc1ccccc1)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1,2,0,-65.06488037,-18.06375694,-0.28236,-0.0026,-7.683410904,-0.07074964,-3.877080272,7.612661264,0.98728624,1.012877481,3.618571972,1.695716798,1.891851179,13.40964291,14.41092843,-1218.727185,-1218.451031,-1218.73695,7.514536956,0.265719321,3.624408817,3.890128138,2.087664181,0.479004243
NIQPEJ_spec_0_BA_2H,S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)Nc1c(cccc1C)C,2,0,-21.16696167,-12.21754932,-0.29666,-0.00737,-8.072533924,-0.200548018,-4.136540971,7.871985906,1.086826845,0.920109772,3.229448952,1.717195007,2.900028648,13.43112112,15.41910589,-1545.925954,-1545.632145,-1545.942159,7.994954222,0.440960737,3.776996743,4.21795748,2.35519998,0.424592395
NIQROV_spec_0_BA_2H,O=C(NC(=S)NCc1ncccc1)c1ccccc1,2,0,-30.92815781,-92.90702057,-0.29491,-0.00224,-8.024913974,-0.060953536,-4.042933755,7.963960438,1.026205082,0.974464089,3.277068902,1.555644127,3.203647984,13.26957024,15.72272523,-1179.051624,-1178.754906,-1179.057713,8.074112185,0.165690215,3.954210985,4.1199012,2.146267101,0.465925233
NISVUI_spec_0_BA_2H,S=C(N[C@@H](c1ccccc1)C)NC(=O)c1sccc1,2,0,-41.40745926,-77.39028931,-0.29917,-0.01735,-8.140834538,-0.47211779,-4.306476164,7.668716748,1.209181246,0.827005879,3.161148338,1.578703069,3.004467781,13.29262918,15.52354503,-1523.102374,-1522.803224,-1523.12333,8.14029031,0.570242098,3.785024106,4.355266204,2.505709763,0.39908852
NISWAP_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H](C)c1ccccc1,2,0,-29.05229187,-50.40681839,-0.29837,-0.00787,-8.119065418,-0.214153718,-4.166609568,7.9049117,1.098091664,0.910670787,3.182917458,1.605549724,3.015834697,13.31947584,15.53491194,-1202.329419,-1202.03103,-1202.341763,8.119582435,0.335897522,3.891842456,4.227739978,2.296314088,0.435480497
NITXEW_spec_0_LB_E,c1(ccc([C@@H]2[C@H]3[C@@H]([C@H](C(=O)OC)N2)[C@H]2[C@@H](C3=O)[C@H]3C[C@@H]2C=C3)cc1)Cl,8,0,-5.995493889,40.27601624,-0.31193,0.03312,-8.488052002,0.901241568,-3.793405217,9.38929357,0.766294239,1.304981754,2.813930874,1.676856774,1.811309407,13.39078289,14.33038665,-1514.837807,-1514.530048,-1514.810907,8.374553253,-0.73198666,4.553269956,3.821283296,1.603485646,0.623641379
NITXIA_spec_0_LB_E,c1(ccc(cc1)[C@@H]1[C@]2([C@@H]([C@H](C(=O)OC)N1)[C@H]1[C@@H](C2=O)[C@@H]2C=C[C@H]1C2)[Si](C)(C)C)Cl,8,0,31.98561668,77.19010925,-0.30991,0.03401,-8.433084974,0.925459714,-3.75381263,9.358544688,0.75284725,1.328290699,2.868897902,1.775714273,1.908842164,13.48964039,14.42791941,-1923.54003,-1923.237048,-1923.50738,8.244564395,-0.88845221,4.566508302,3.678056092,1.481229828,0.675114679
NITXUM_spec_0_LB_E,N1[C@H](c2ccc(Cl)cc2)[C@H]2[C@@H]([C@@H]1C(=O)OC)[C@H]1[C@@H](C2=O)[C@@H]2C[C@H]1C=C2,8,0,-6.281491756,39.82427597,-0.31252,0.03412,-8.504106728,0.928452968,-3.78782688,9.432559696,0.760537592,1.314859398,2.797876148,1.67540514,1.746804179,13.38933125,14.26588142,-1514.835402,-1514.526494,-1514.808057,8.405819151,-0.744095733,4.574957442,3.830861709,1.603894858,0.623482266
NIZHIP_spec_0_BA_2H,O=C(NCC)Nc1nc(NC(=O)NCC)ccc1,2,0,36.18247223,-74.93986511,-0.2933,0.03082,-7.98110362,0.838655348,-3.571224136,8.819758968,0.723015327,1.383096544,3.320879256,1.578227498,1.879400106,13.29215361,14.39847735,-853.746378,-853.457036,-853.720285,7.873400899,-0.71002706,4.291713979,3.581686919,1.494563856,0.669091519
NIZVAW_spec_0_LB_E,O=C(OCC)C1([C@H]([C@@]2(c3ccccc3)[C@@H](N1)c1ccccc1OC2=O)c1ccccc1)C(=O)OCC,8,0,-10.38441277,80.72627258,-0.31644,0.03011,-8.610775416,0.819335254,-3.895720081,9.43011067,0.804690182,1.242714304,2.69120746,1.816747991,1.875582192,13.53067411,14.39465944,-1627.562675,-1627.251903,-1627.538987,8.456541201,-0.644583643,4.550562422,3.905978779,1.676349955,0.596534153
NIZVEA_spec_0_LB_E,O1C(=O)[C@@]2([C@@H](c3ccccc3)C(N[C@@H]2c2cc(Br)ccc12)(C(=O)OCC)C(=O)OCC)c1ccccc1,8,0,-10.46188831,80.6945343,-0.31443,0.0221,-8.556080502,0.60137194,-3.977354281,9.157452442,0.8637417,1.157753528,2.745902374,1.818993806,1.882670857,13.53291992,14.4017481,-4201.175324,-4200.867368,-4201.161316,8.379913898,-0.381177291,4.380545595,3.999368304,1.825679756,0.547741189
NIZXOK_spec_0_BA_2H,n1c(CCNC2=C(C(=O)C2=O)NCCc2ncccc2)cccc1,2,0,-18.1992569,-22.21075058,-0.28342,0.02713,-7.712254988,0.738245282,-3.487004853,8.45050027,0.719436865,1.389976033,3.589727888,1.643355501,1.849586503,13.35728162,14.36866375,-1066.21626,-1065.937384,-1066.191907,7.588606386,-0.662679224,4.125642805,3.462963581,1.453363431,0.688059145
NOBBUE_spec_0_BA_2H,N(C(=O)c1ccccc1)C(=S)N[C@@H](C(=O)O)C,2,0,10.52929878,-110.6857224,-0.30387,-0.00888,-8.268728118,-0.241637232,-4.255182675,8.027090886,1.127841945,0.88664906,3.033254758,1.524760648,2.947240415,13.23868676,15.46631766,-1159.872893,-1159.566537,-1159.885235,8.336375658,0.335843099,4.00026628,4.336109379,2.350074124,0.425518493
NOCMUQ_spec_0_LB_E,FC(F)(F)[C@H]1N[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@](NC(=O)c2ccccc2)([C@@H]1c1ccc(cc1)Br)C(=O)OC,8,0,-27.71314621,100.3197632,-0.30421,0.01184,-8.277979994,0.322182976,-3.977898509,8.60016297,0.919963761,1.086999338,3.024002882,1.876547593,1.972956922,13.59047371,14.49203417,-4650.960143,-4650.667579,-4650.955861,7.96107603,-0.116519215,4.038797622,3.922278407,1.904560385,0.52505555
NODCAN_spec_1_BA_1H,C(c1ccc(C)cc1)([C@@H]1[C@@H](C(c2ccc(cc2)C)(c2ccc(cc2)C)O)OC(O1)(C)C)(O)c1ccc(cc1)C,1,0,31.61554146,107.7311783,-0.3025,0.04638,-8.2314485,1.262064732,-3.484691884,9.493513232,0.639546037,1.563609095,3.070534376,1.897941114,1.996996347,13.61186723,14.51607359,-1657.595812,-1657.301838,-1657.55774,7.999444104,-1.035992421,4.517718262,3.481725841,1.341652371,0.745349557
NODDAO_spec_1_BA_1H,O1[C@@H]([C@H](OC1(C)C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1,1,0,9.016201973,109.379715,-0.31979,0.02637,-8.701933606,0.717564618,-3.992184494,9.419498224,0.845986519,1.182051932,2.60004927,1.833870507,1.897883114,13.54779662,14.41696036,-1897.340044,-1897.025984,-1897.315948,8.546012284,-0.655685894,4.600849089,3.945163195,1.691460895,0.591204918
NODHEW_spec_0_BB,O=C(OC)[C@H]1C[C@H](c2cccs2)N=C1N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-60.37850189,46.71785355,-0.28363,0.01705,-7.717969382,0.46395437,-3.627007506,8.181923752,0.803917504,1.243908728,3.584013494,1.790968435,2.187844137,13.50489455,14.70692138,-2081.598542,-2081.330506,-2081.589919,7.29363481,-0.234643902,3.764139356,3.529495454,1.654739235,0.604324826
NODMOJ_spec_0_LB_E,O=C1N[C@H]2[C@@H](C1)[C@H]1N(C(=O)CC1)c1ccccc21,8,0,-13.25447178,-37.90637207,-0.3042,0.03342,-8.27770788,0.909404988,-3.684151446,9.187112868,0.738696262,1.353736374,3.024274996,1.540345491,1.740866725,13.25427161,14.25994397,-801.965835,-801.66704,-801.931477,8.130630263,-0.934929281,4.532779772,3.597850491,1.427879668,0.700339127
NODRAC_spec_1_BA_2H,C(#Cc1ccccc1C#Cc1ccccc1NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#Cc1ccccc1C#Cc1ccccc1NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-46.3561058,98.51209259,-0.28865,-0.05029,-7.85457061,-1.368461306,-4.611515958,6.486109304,1.639355616,0.609995775,3.447412266,2.009630063,2.047399906,13.72355618,14.56647715,-3488.739343,-3488.459561,-3488.80186,7.613259915,1.701175094,2.956042411,4.657217504,3.668701573,0.272576
NODVOU_spec_0_LB_E,P(=O)(c1c2c(ccc1)CC[C@@]12NC(=O)CC1)(c1ccccc1)c1ccccc1,8,0,-33.96734619,50.99294662,-0.31405,0.01858,-8.54574017,0.505587812,-4.020076179,9.051327982,0.892742618,1.120143678,2.756242706,1.725038277,1.859324498,13.43896439,14.37840174,-1474.48499,-1474.177481,-1474.472255,8.367750403,-0.346537179,4.357143791,4.010606612,1.845815305,0.541766014
NODVUA_spec_1_LB_E,P(=O)(c1c2c(ccc1)CC[C@@]12NC(=O)CC1)(c1cc(cc(C(C)(C)C)c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,8,0,67.45217896,120.612236,-0.31067,0.02378,-8.453765638,0.647087092,-3.903339273,9.10085273,0.837067577,1.194646678,2.848217238,2.003333946,2.082774,13.71726006,14.60185125,-2103.571283,-2103.268248,-2103.556909,8.246006599,-0.391136663,4.318571631,3.927434968,1.78586194,0.559953699
NODWUZ_spec_0_BB,Br[C@H]([C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12)CBr,4,0,30.33118629,39.14688873,-0.30341,-0.00732,-8.256210874,-0.199187448,-4.227699161,8.057023426,1.109183829,0.901563811,3.045772002,1.699844684,2.213806964,13.4137708,14.73288421,-6070.469612,-6070.17485,-6070.481097,8.020886687,0.312522929,3.854181879,4.166704808,2.252284597,0.443993624
NODYEM_spec_0_BA_2H,O=C(O)c1c(NC(=O)Nc2[nH]c(=O)cc(C)n2)ccc(c1)C,2,0,-36.3008461,-86.10398102,-0.30169,-0.01694,-8.209407266,-0.460961116,-4.335184191,7.74844615,1.212747795,0.824573752,3.09257561,1.615417684,1.932936586,13.3293438,14.45201383,-1061.9812,-1061.681827,-1062.002037,8.146358452,0.567003942,3.789677255,4.356681197,2.504259568,0.399319628
NOHQOR_spec_0_LB,[O-][n+]1c(cccc1)CNc1c(cccc1C(C)C)C(C)C,6,0,31.12299728,27.28925896,-0.28339,0.01638,-7.711438646,0.445722732,-3.632857957,8.157161378,0.808961373,1.236152965,3.59054423,1.677892002,1.906031192,13.39181812,14.42510844,-885.079899,-884.804829,-885.065808,7.485039798,-0.383435837,3.934237818,3.55080198,1.602368144,0.624076311
NOHQUX_spec_0_LB,c1([C@@H](C)Nc2c(cccc2C(C)C)C(C)C)[n+]([O-])cccc1,6,0,37.93624878,42.81713486,-0.2812,0.01663,-7.65184568,0.452525582,-3.599660049,8.104371262,0.799417503,1.250910815,3.650137196,1.704545304,1.949625202,13.41847142,14.46870245,-924.398835,-924.127212,-924.386125,7.391242102,-0.345856894,3.868549498,3.522692604,1.603878041,0.623488803
NOHRAE_spec_0_LB,[O-][n+]1c(cccc1)C(C)(C)Nc1c(cccc1C(C)C)C(C)C,6,0,41.1950798,52.04916,-0.28614,0.00696,-7.786269996,0.189391344,-3.798439326,7.97566134,0.904510654,1.105570172,3.51571288,1.733453004,2.043297856,13.44737912,14.5623751,-963.713899,-963.438594,-963.712381,7.491434477,-0.041306905,3.766370691,3.725063786,1.842104953,0.542857234
NOHRIM_spec_0_LB,[O-][n+]1c(cccc1)CNc1c(F)c(F)c(c(F)c1F)F,6,0,0.055550452,-147.6812744,-0.30483,0.00587,-8.294851062,0.159730918,-4.067560072,8.45458198,0.978466172,1.022007738,3.007131814,1.482360171,2.21931877,13.19628629,14.73839602,-1145.418779,-1145.116199,-1145.412964,8.233625412,-0.158234291,4.195929851,4.037695561,1.942714251,0.51474374
NOHRUY_spec_0_LB,[n+]1([O-])c(ccc2c1cccc2)CNc1c(cccc1C(C)C)C(C)C,6,0,17.99734116,47.86215973,-0.28036,-0.01055,-7.628988104,-0.28708027,-3.958034187,7.341907834,1.066891262,0.937302644,3.672994772,1.739373896,1.888066984,13.45330001,14.40714423,-1038.722217,-1038.447497,-1038.737386,7.475515808,0.412769727,3.531373041,3.944142767,2.202579845,0.454013053
NOHSAF_spec_0_LB,[n+]1(c(cccc1c1nc(ccc1)/C(=N/c1c(cccc1C(C)C)C(C)C)/C)/C(=N/c1c(C(C)C)cccc1C(C)C)/C)[O-],6,0,45.48816299,111.9284134,-0.29006,-0.01083,-7.892938684,-0.294699462,-4.093819073,7.598239222,1.102844627,0.906746042,3.409044192,1.970419432,2.064050671,13.68434555,14.58312792,-1769.998955,-1769.722903,-1770.021576,7.511761393,0.615549079,3.448106157,4.063655236,2.394545459,0.417615793
NOJFEA_spec_1_BA_2H,S=C(Nc1[nH]c2c(n1)cccc2)NCCCC,2,0,34.54806137,-72.48167419,-0.28625,0.0258,-7.78926325,0.70205412,-3.543604565,8.49131737,0.739410198,1.352429278,3.512719626,1.553964718,1.99164112,13.26789083,14.51071837,-1084.190793,-1083.905346,-1084.168294,7.767412496,-0.612229289,4.189820892,3.577591604,1.527411554,0.654702393
NOKJUV_spec_0_LB_E,O=C([C@@H]1[C@H]2COS(=O)([C@H]2[C@H](c3ccc(Cl)cc3)N1)=O)OC,8,0,2.587435961,-64.36023712,-0.3248,0.0342,-8.83826272,0.93062988,-3.95381642,9.7688926,0.800124688,1.249805206,2.463720156,1.578969552,1.670742709,13.29289567,14.18981995,-1793.154168,-1792.831046,-1793.124413,8.792601991,-0.809675207,4.801138599,3.991463392,1.65916685,0.602712138
NOLDIC_spec_0_LB,O=C(OCC1)N1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,6,0,-72.87266541,15.04874611,-0.29184,-0.00807,-7.941374976,-0.219595998,-4.080485487,7.721778978,1.078142864,0.927520863,3.3606079,1.691475392,1.802877594,13.40540151,14.32195484,-1583.219279,-1582.935098,-1583.234607,7.732962863,0.417096339,3.657933262,4.075029601,2.269842704,0.440559162
NOLDOI_spec_0_LB,O=C(N(C)CC1)N1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,6,0,-67.0371933,29.08926392,-0.28503,-0.00131,-7.756065342,-0.035646934,-3.895856138,7.720418408,0.982958063,1.0173374,3.545917534,1.721733137,1.836442249,13.43565925,14.3555195,-1602.666357,-1602.389454,-1602.675089,7.534918294,0.237609945,3.648654175,3.88626412,2.069673924,0.483167898
NOLFAY_spec_0_BA_2H,S=C(NC(=O)c1ccc(F)cc1)Nc1ccccc1Cl,2,0,-52.80748367,-123.195961,-0.30305,-0.01799,-8.24641477,-0.489533086,-4.367973928,7.756881684,1.229823853,0.813124577,3.055568106,1.54848278,2.058888843,13.2624089,14.57796609,-1682.556537,-1682.256914,-1682.57962,8.153161302,0.628120746,3.762520278,4.390641024,2.561810592,0.390348921
NOLFEC_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(cc1)F,2,0,-51.2215271,-121.8927155,-0.29991,-0.02374,-8.160970974,-0.645998636,-4.403484805,7.514972338,1.290136381,0.775111852,3.141011902,1.553227362,3.042073303,13.26715348,15.56115055,-3796.56167,-3796.252077,-3796.591014,8.42445896,0.798491322,3.812983819,4.611475141,2.788590771,0.35860407
NOLRIQ_spec_0_BA_2H,[C@@H](c1c2ccccc2ncc1)([C@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C)NC1=C(C(=O)C1=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,22.49449921,94.98323059,-0.29541,-0.00801,-8.038519674,-0.217963314,-4.128241494,7.82055636,1.089588582,0.917777606,3.263463202,1.880609173,1.948449538,13.59453529,14.46752678,-2204.921642,-2204.636332,-2204.936902,7.763684534,0.415245964,3.674219285,4.089465249,2.275820348,0.439401995
NOLZOD_spec_0_LB_E,Clc1ccc([C@@H]2[C@H]([C@H](c3ccccc3O)N[C@@H]2C(OC)=O)[N+]([O-])=O)cc1,8,0,-32.9335556,-2.545408964,-0.29982,-0.00839,-8.158521948,-0.228303646,-4.193412797,7.930218302,1.108715436,0.90194469,3.143460928,1.673314257,1.837496216,13.38724037,14.35657346,-1641.976628,-1641.679126,-1641.981607,8.095445923,0.135485561,3.979980181,4.115465742,2.127781735,0.469973016
NOLZUJ_spec_0_LB_E,O=N(=O)[C@]1([C@@H](N[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)OC)c1ccccc1O)C,8,0,-23.27186012,30.49007225,-0.29228,-0.00122,-7.953347992,-0.033197908,-3.99327295,7.920150084,1.00668729,0.993357133,3.348634884,1.726219365,1.90174694,13.44014548,14.42082419,-1336.216967,-1335.927724,-1336.184592,7.87070697,-0.880969075,4.375838023,3.494868948,1.395630837,0.716521858
NOQTUK_spec_0_BA_2H,S=C(NCC)Nc1ccccc1,2,0,10.72344208,-118.7870026,-0.28619,0.02717,-7.787630566,0.739333738,-3.524148414,8.526964304,0.728255778,1.373143929,3.51435231,1.425756599,2.696002371,13.13968271,15.21507962,-857.917185,-857.628977,-857.892529,7.842543171,-0.670924278,4.256733725,3.585809446,1.510316385,0.662112925
NORMUF_spec_0_LB,c1[n+](ccc(c1)C(=O)Nc1ccncc1)[O-],6,0,17.31834602,-136.0974579,-0.31478,-0.0306,-8.565604492,-0.83266884,-4.699136666,7.732935652,1.427781531,0.700387264,2.736378384,1.49230845,2.012206238,13.20623456,14.53128348,-739.260528,-738.948952,-739.292805,8.478419166,0.878302358,3.800058404,4.678360762,2.879831978,0.347242481
NOSMUD_spec_0_BB,O=C1CC(C)(C)CC(O2)=C1C(C#N)(C#N)C(C#N)=C2N=P(c3ccc(C)cc3)(c4ccc(C)cc4)c5ccc(C)cc5,4,0,-13.37604046,100.8545609,-0.30532,-0.00429,-8.308184648,-0.116736906,-4.212460777,8.191447742,1.083131234,0.923249158,2.993798228,1.885941018,2.084982436,13.59986713,14.60405968,-2063.219786,-2062.932107,-2063.235262,7.828148341,0.421123626,3.703512357,4.124635984,2.296822632,0.435384076
NOTPER_spec_1_BB,C1[C@H]([C@@H](O)c2ccnc3c2cc(cc3)OC)[N@@]2C[C@@](O)([C@H]1CC2)c1ccccc1,4,0,12.89769173,71.68531799,-0.29331,0.00174,-7.981375734,0.047347836,-3.967013949,8.02872357,0.980056141,1.020349711,3.320607142,1.766645428,2.222424177,13.48057154,14.74150142,-1265.420513,-1265.135854,-1265.42428,7.745969913,0.102505344,3.821732285,3.924237628,2.01474617,0.49634044
NOVXOO_spec_1_LB_C,[C]1N(c2c(ccc3ccccc23)C2CCCCC2)[C@@H]2CCCC[C@H]2N1c1c(ccc2ccccc12)C1CCCCC1,7,0,59.07332993,118.5040359,-0.3928,-0.09877,-10.68863792,-2.687669978,-6.688153949,8.000967942,2.795374483,0.357733823,0.613344956,2.269397919,1.945830482,13.98332403,14.46490773,-1622.683718,-1622.298222,-1622.800089,10.48988585,3.166617829,3.661634013,6.828251842,6.36669627,0.157067333
NOYFOW_spec_0_BA_2H,S=C(NCCC)Nc1ccc(NC(=S)NCCC)cc1,2,0,47.94038391,-43.5174408,-0.28411,0.01095,-7.731030854,0.29796483,-3.716533012,8.028995684,0.860170946,1.16255961,3.570952022,1.659465994,1.860514539,13.37339211,14.37959178,-1562.219472,-1561.937566,-1562.208071,7.671056928,-0.310237171,3.99064705,3.680409878,1.697145438,0.589224693
NOZWAA_spec_0_LB_E,O=C(OC)[C@]12N[C@@H](C[C@H]1CSC2)c1ccccc1OC,8,0,1.492854118,-20.73169136,-0.29569,0.05022,-8.046138866,1.366556508,-3.339791179,9.412695374,0.592508558,1.687739337,3.25584401,1.615095784,2.919544216,13.3290219,15.43862146,-1261.709908,-1261.410085,-1261.663424,8.158603582,-1.264894718,4.71174915,3.446854432,1.260763795,0.793169985
NOZYEG_spec_0_LB_E,[C@]1(CC[C@@H](C)N1)(P(=O)(OC(C)C)OC(C)C)C,8,0,24.88686943,-1.077919126,-0.3064,0.09819,-8.33757296,2.671887366,-2.832842797,11.00946033,0.364459205,2.743791312,2.964409916,1.674037875,2.127043206,13.38796399,14.64612045,-1094.907691,-1094.605568,-1094.813972,8.221189802,-2.550225197,5.385707499,2.835482303,0.746416315,1.339734917
NUBFEV_spec_0_LB_E,N1[C@@H]([C@](C[C@@H]1c1ccccc1)(C)c1ccccc1)c1ccccc1,8,0,-10.67119217,59.88867569,-0.30926,0.05091,-8.415397564,1.385332374,-3.515032595,9.800729938,0.630333364,1.586462112,2.886585312,1.692079917,1.872208636,13.40600603,14.39128588,-945.073274,-944.77094,-945.025924,8.226931408,-1.28845979,4.757695599,3.469235809,1.264855732,0.790603999
NUDCEW_spec_0_LB_E,Clc1cc2N(C(=O)[C@]3(N[C@@H]([C@H]([C@@H]3C=O)c3ccccc3)C(F)(F)F)c2cc1)C,8,0,-41.11797333,9.151165962,-0.31622,0.00766,-8.604788908,0.208439324,-4.198174792,8.813228232,0.999898739,1.000101272,2.697193968,1.6742286,1.785175944,13.38815471,14.30425319,-1791.578462,-1791.269085,-1791.578005,8.418581298,-0.01243561,4.215508454,4.203072844,2.095336959,0.477250208
NUDYOD_spec_0_BA_2H,Fc1ccc(/C(c2ccc(F)cc2)=C/NC(Nc3ccccc3)=S)cc1,2,0,-53.60001373,-17.53077126,-0.27822,0.00114,-7.570755708,0.031020996,-3.769867356,7.601776704,0.934774885,1.069776281,3.731227168,1.661331884,1.826590045,13.375258,14.34566729,-1517.305883,-1517.037347,-1517.313181,7.30724051,0.198588797,3.554325857,3.752914654,1.981299544,0.50471924
NUGJIK_spec_0_LB,N1=C(c2ccccc2)C(=NC21CCCCC2)c1ccc2ccccc2[n+]1[O-],6,0,-48.37700653,26.27696419,-0.2884,-0.02352,-7.84776776,-0.640012128,-4.243889944,7.207755632,1.249390433,0.800390313,3.454215116,1.721434366,2.273291536,13.43536048,14.79236878,-1128.551663,-1128.274662,-1128.582769,7.537585012,0.846437808,3.345573602,4.19201141,2.626299964,0.380763817
NUKFEG_spec_0_BA_2H,S=C(Nc1nccc(c1)C)NC(=O)c1c(cccc1)C,2,0,-30.08628273,-70.41011047,-0.30381,-0.01111,-8.267095434,-0.302318654,-4.284707044,7.96477678,1.152493972,0.867683497,3.034887442,1.59972117,2.932078145,13.31364729,15.45115539,-1218.376182,-1218.073071,-1218.393065,8.248074665,0.459410066,3.8943323,4.353742366,2.433674264,0.410901333
NUPPUK_spec_0_BA_2H,O=N(=O)c1ccc(cc1)C(=O)NC(=S)NC1CCCCC1,2,0,34.6378212,-30.58981323,-0.30669,-0.05478,-8.345464266,-1.490640492,-4.918052379,6.854823774,1.764249527,0.566813245,2.95651861,1.63590507,2.806182226,13.34983118,15.32525947,-1331.863925,-1331.556854,-1331.918054,8.355831809,1.472925871,3.441452969,4.91437884,3.508855068,0.284993247
NUQJUF_spec_0_BA_2H,O(c1cc(cc(c1OC)OC)C(=O)NC(=S)Nc1ccccc1F)C,2,0,-39.84176254,-47.6807518,-0.29927,-0.01347,-8.143555678,-0.366537558,-4.255046618,7.77701812,1.164033659,0.859081687,3.158427198,1.669676686,2.019417254,13.3836028,14.5384945,-1566.537158,-1566.242087,-1566.558294,8.02929501,0.57514015,3.72707743,4.30221758,2.483054948,0.40272971
NUQPEV_spec_0_BA_2H,s1c(C(=O)NC(=S)Nc2ccc(cc2)Cl)ccc1,2,0,14.45879459,-139.9804535,-0.29764,-0.02898,-8.099201096,-0.788586372,-4.443893734,7.310614724,1.350651913,0.740383211,3.20278178,1.517851784,1.780699863,13.2317779,14.29977711,-1904.075747,-1903.78232,-1904.10916,7.984559468,0.909214508,3.53767248,4.446886988,2.794889012,0.357795961
NUSKIY_spec_0_LB,O=C(N1CCC(=C2c3[n+]([O-])cccc3CCc3cc(Cl)ccc23)CC1)Nc1ccccc1,6,0,-39.49289322,58.37117767,-0.28993,0.01117,-7.889401202,0.303951338,-3.792724932,8.19335254,0.877831287,1.139171063,3.412581674,1.77330941,1.92110864,13.48723553,14.44018589,-1780.140901,-1779.855526,-1780.138049,7.765453275,-0.077606913,3.921530094,3.843923181,1.883926053,0.530806397
NUSKUK_spec_0_LB,c12C(=C3CCN(CC3)C(=O)Nc3ccc(cc3)C#N)c3c(CCc1ccc[n+]2[O-])cc(Cl)cc3,6,0,-39.60856628,58.55919647,-0.30207,0.00268,-8.219747598,0.072926552,-4.073410523,8.29267415,1.000441654,0.999558541,3.082235278,1.784901267,2.122761851,13.49882738,14.6418391,-1872.386408,-1872.093258,-1872.392215,7.97702191,0.1580166,3.909502655,4.067519255,2.115961332,0.472598428
NUTPAU_spec_0_LB_E,Clc1c([C@H]2NC(C(=O)OCC)(C(=O)OCC)[C@@H]3[C@H]2C(=O)c2c(C3=O)cccc2)cccc1Cl,8,0,-26.19669724,37.25145721,-0.32505,-0.02363,-8.84506557,-0.643005382,-4.744035476,8.202060188,1.371964609,0.728881775,2.456917306,1.76830367,1.856876916,13.48222978,14.37595416,-2353.824624,-2353.50616,-2353.855986,8.66585129,0.853403927,3.906223681,4.759627608,2.899738573,0.344858674
NUWPOL_spec_0_LB_E,c1(ccccc1)S(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1c(cccc1)C,8,0,-29.51602745,27.81510162,-0.31961,0.01625,-8.697035554,0.44218525,-4.127425152,9.139220804,0.932007156,1.072953135,2.604947322,1.694063285,1.779075722,13.4079894,14.29815297,-1490.568558,-1490.255212,-1490.558203,8.526583344,-0.281774047,4.404178696,4.122404649,1.929329083,0.518314895
NUWPUR_spec_0_LB_E,c1(c2ccccc2ccc1)[C@@H]1[C@@H](C[C@@H](N1)C(=O)OC)S(=O)(=O)c1ccccc1,8,0,-29.70084,29.58677483,-0.29862,0.00337,-8.125868268,0.091702418,-4.017082925,8.217570686,0.981856795,1.018478464,3.176114608,1.721568923,1.84186099,13.43549504,14.36093824,-1604.889255,-1604.596617,-1604.891752,7.963089673,0.067946866,3.947571404,4.01551827,2.042317329,0.489639874
NUXHIA_spec_0_LB,c1(ccccc1)C(=O)Nc1cccc2c1[n+]([O-])ccc2,6,0,-63.06929016,-76.32393646,-0.28149,-0.02322,-7.659736986,-0.631848708,-4.145792847,7.027888278,1.222813856,0.817785957,3.64224589,1.564808066,1.794847761,13.27873418,14.31392501,-876.868544,-876.591111,-876.895335,7.549340336,0.729020617,3.410159859,4.139180477,2.512025202,0.398085178
OBASOZ_spec_0_LB,[O-][n+]1c2[C@H]3[C@@H](Cc2cc2c1cccc2)c1c(C3)cc2c(cccc2)[n+]1[O-],6,0,-65.74256897,19.2210331,-0.28177,-0.01472,-7.667356178,-0.400551808,-4.033953993,7.26680437,1.119665811,0.893123636,3.634626698,1.66115778,2.287841941,13.3750839,14.80691919,-1107.870508,-1107.59751,-1107.888569,7.428657777,0.491465095,3.468596341,3.960061436,2.260581088,0.442364136
OBASUF_spec_0_LB,[O-][n+]1c2c([C@H]([C@H]3C[C@@H]2[C@@H](c2c3[n+]([O-])c3c(c2)cccc3)Br)Br)cc2c1cccc2,6,0,-66.98657227,19.95427132,-0.29123,-0.03395,-7.924776022,-0.92382703,-4.424301526,7.000948992,1.397985046,0.715315234,3.377206854,1.699578614,1.885798446,13.41350473,14.40487569,-6294.425494,-6294.138391,-6294.464823,7.812474574,1.07019715,3.371138712,4.441335862,2.925638179,0.341805766
OBEKUD_spec_0_BA_2H,S=C(Nc1cc(ccc1)OC)NC(=O)CCc1ccccc1,2,0,-19.55611992,-25.53738403,-0.29194,-0.00006,-7.944096116,-0.001632684,-3.9728644,7.942463432,0.993624439,1.00641647,3.35788676,1.644338827,3.244701908,13.35826494,15.76377915,-1316.859119,-1316.555981,-1316.865649,8.248809373,0.177690442,4.035559466,4.213249908,2.199382135,0.454673149
OBELAK_spec_0_BA_2H,S=C(Nc1c(Cl)cccc1Cl)NC(=O)CCc1ccccc1,2,0,-29.71868515,-44.82218552,-0.29892,0.0152,-8.134031688,0.41361328,-3.860209204,8.547644968,0.871656179,1.147241337,3.167951188,1.594860143,3.00263011,13.30878626,15.52170736,-2121.545409,-2121.248,-2121.53734,8.092915263,-0.219568787,4.156242025,3.936673238,1.86435199,0.536379399
OBEMUF_spec_0_BA_2H,S=C(Nc1c(NC(=S)NC(=O)CCCCCCC)cccc1)NC(=O)CCCCCCC,2,0,53.35971832,81.89943695,-0.29547,0.00501,-8.040152358,0.136329114,-3.951911622,8.176481472,0.955032157,1.047085162,3.261830518,1.868773723,2.058359549,13.58269984,14.5774368,-2103.479928,-2103.190197,-2103.482711,7.883986133,0.075729326,3.904128404,3.97985773,2.028527998,0.492968301
OBENAM_spec_0_BA_2H,O=C(c1cccc([N+]([O-])=O)c1)NC(Nc2ccccc2F)=S,2,0,-30.23250771,-127.1113815,-0.30725,-0.04834,-8.36070265,-1.315399076,-4.838050863,7.045303574,1.661158807,0.601989404,2.941280226,1.594019963,1.894122965,13.30794608,14.41320021,-1427.463411,-1427.15966,-1427.510459,8.265489961,1.280241947,3.492624007,4.772865954,3.261194072,0.306636152
OBEWAT_spec_0_BB,C1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=NC(N=P(c5ccccc5)(c6ccccc6)c7ccccc7)=NC(N=P(c8ccccc8)(c9ccccc9)c%10ccccc%10)=N1,4,0,27.84103394,132.4450836,-0.27356,0.02588,-7.443950584,0.704231032,-3.369859776,8.148181616,0.696839825,1.435050012,3.858032292,2.05360834,2.281413353,13.76753445,14.8004906,-3551.860461,-3551.609644,-3551.840184,6.825081714,-0.551765558,3.688423636,3.136658078,1.333716632,0.749784456
OBIWAX_spec_0_BA_2H,S=C(NCc1nc(C(=O)NCCCC)ccc1)NCc1nc(ccc1)C(=O)NCCCC,2,0,15.91057873,56.07508087,-0.29446,-0.00217,-8.012668844,-0.059048738,-4.035858791,7.953620106,1.023946075,0.976613929,3.289314032,1.831413109,3.173888021,13.54533922,15.69296527,-1773.029187,-1772.734914,-1773.03684,8.007580312,0.208248844,3.899665734,4.107914578,2.163642134,0.462183641
OBUFUO_spec_0_LB_E,N1[C@H](c2ccccc2)[C@H]2C(=O)N(C(=O)[C@H]2[C@@H]1CC(=O)N)Cc1ccccc1,8,0,-37.86523056,20.29618645,-0.31723,0.03745,-8.632272422,1.01906693,-3.806602746,9.651339352,0.750684643,1.332117301,2.669710454,1.707989959,1.78988004,13.42191607,14.30895729,-1202.935142,-1202.622016,-1202.904174,8.520596836,-0.842682635,4.681639736,3.838957101,1.573977543,0.63533308
OBULAB_spec_1_LB_C,N1(c2c(C)cc(cc2C)C)[C]N([C@@H]([C@H]1C)C)c1c(cc(cc1C)C)C,7,0,9.866770744,62.19662094,-0.41981,-0.09855,-11.42361783,-2.68168347,-7.052650652,8.741934364,2.84490132,0.351506041,-0.121634958,2.161311084,1.745670444,13.8752372,14.26474769,-1004.495783,-1004.081048,-1004.607541,11.28551998,3.041091641,4.122214169,7.16330581,6.223954897,0.160669545
OBUNAC_spec_0_BA_2H,S(/C(=C(/C(=O)NC(=O)Nc1ccccc1F)\C#N)/NCc1ccccc1)C,2,0,-57.08625793,-34.10070419,-0.30057,-0.00689,-8.178930498,-0.187486546,-4.183208522,7.991443952,1.094873069,0.913347883,3.123052378,1.687438073,1.826628342,13.40136419,14.34570559,-1601.842802,-1601.545654,-1601.861426,8.085813087,0.506785114,3.789513987,4.2962991,2.43542919,0.410605245
OCACUS_spec_0_BA_PA,c12ccc3ccccc3c1-c1c3ccccc3ccc1OP(=O)(NCc1ccccc1)O2,3,0,-67.48159027,33.52693176,-0.29099,-0.00644,-7.918245286,-0.175241416,-4.046743351,7.74300387,1.057479243,0.945645039,3.38373759,1.748805077,1.849858703,13.46273119,14.36893595,-1662.867677,-1662.584582,-1662.882235,7.703411283,0.396143561,3.653633861,4.049777422,2.244436333,0.445546165
OCAFEG_spec_0_LB_E,O(C(=O)C1(N[C@H]([C@]2([C@@H]1C)C(=O)N(c1c2ccc(Cl)c1)C)C(F)(F)F)C(=O)OCC)CC,8,0,-18.26063919,35.53532028,-0.30188,0.02778,-8.214577432,0.755932692,-3.72932237,8.970510124,0.77519813,1.289992793,3.087405444,1.743243738,1.881294369,13.45716985,14.40037161,-2020.943998,-2020.649259,-2020.92394,8.020260825,-0.545806261,4.283033543,3.737227282,1.630487786,0.613313395
OCAFOQ_spec_0_BA_2H,C1(=C(C(=O)C1=O)NCc1ccccc1)N[C@H]1C[C@H]2CC[C@@]1(C2(C)C)CN1CCCC1,2,0,51.42457962,92.90682983,-0.27205,0.03834,-7.40286137,1.043285076,-3.179788147,8.446146446,0.598560108,1.670675988,3.899121506,1.811319347,1.964827119,13.52524546,14.48390436,-1287.28214,-1287.018684,-1287.249041,7.169006598,-0.900670129,4.034838364,3.134168235,1.217274354,0.821507491
OCEMAK_spec_0_BA_2H,n1c2c(c(NC(=S)NCc3ccccc3)nc1c1ccccc1)cccc2,2,0,-55.04691315,-15.81616116,-0.29639,-0.01989,-8.065186846,-0.541234746,-4.303210796,7.5239521,1.230578219,0.812626117,3.23679603,1.701653598,1.99482032,13.41557971,14.51389757,-1466.451111,-1466.157877,-1466.478954,7.979307668,0.75764701,3.610830329,4.368477339,2.642549293,0.378422458
OCEMEO_spec_0_BA_2H,n1c(nc(c2ccccc12)NC(=S)NCCCC)c1ccccc1,2,0,-9.282065392,-11.45323563,-0.2958,-0.02039,-8.04913212,-0.554840446,-4.301986283,7.494291674,1.234745509,0.809883488,3.252850756,1.693945271,2.283865935,13.40787139,14.80294318,-1353.349779,-1353.056511,-1353.37764,7.980232855,0.758136815,3.61104802,4.369184835,2.643245952,0.378322721
OCEMIS_spec_0_BA_2H,c1(ccccc1)c1nc2ccccc2c(n1)NC(=S)Nc1ccccc1,2,0,-59.51893616,-22.87289619,-0.29444,-0.0258,-8.012124616,-0.70205412,-4.357089368,7.310070496,1.298498268,0.770120396,3.28985826,1.677280224,2.083706734,13.39120634,14.60278398,-1427.129921,-1426.842013,-1427.163972,7.834379751,0.926575381,3.453902185,4.380477566,2.777812266,0.35999553
OCOQOP_spec_0_LB_E,Brc1cc2c(cc1)N(C(=O)[C@@]12[C@@]2(C(=O)N(c3c2cccc3)C)[C@H](C(=O)OCC)[C@H](N1)C(F)(F)F)C,8,0,-34.29164886,63.27902222,-0.2958,0.0135,-8.04913212,0.3673539,-3.84088911,8.41648602,0.87640074,1.141030529,3.252850756,1.769806639,1.882347459,13.48373275,14.4014247,-4266.297956,-4266.009573,-4266.293109,7.847305166,-0.131893656,3.989599411,3.857705755,1.865086211,0.536168245
OCULED_spec_0_LB,CN(P1OC2=C(C3=C(C=CC=C4)C4=CC=C3O1)C5=C(C=CC=C5)C=C2)C,6,0,-70.59988403,15.15367222,-0.27906,0.00441,-7.593613284,0.120002274,-3.736805505,7.713615558,0.905134258,1.104808476,3.708369592,1.675447989,1.811663574,13.3893741,14.33074082,-1395.82854,-1395.557289,-1395.830896,7.381119461,0.064110058,3.658504701,3.72261476,1.893924128,0.528004256
ODAXOH_spec_0_BA_2H,O=C(c1ccc(C)cc1)NC(Nc2ccc([N+]([O-])=O)cc2)=S,2,0,-40.94537354,-88.0721817,-0.3159,-0.03788,-8.59608126,-1.030767832,-4.813424546,7.565313428,1.531268736,0.653053234,2.705901616,1.61734345,1.902252809,13.33126956,14.42133006,-1367.535816,-1367.225728,-1367.575631,8.437928603,1.083421891,3.677253356,4.760675247,3.081651795,0.324501296
ODAZUP_spec_0_BA_2H,Clc1cc(NC(NC(c2cc([N+]([O-])=O)ccc2)=O)=S)ccc1Cl,2,0,-28.28817749,-129.2801361,-0.30923,-0.05191,-8.414581222,-1.412543774,-4.913562498,7.002037448,1.724005091,0.580044691,2.887401654,1.602848715,1.752292537,13.31677483,14.27136978,-2247.427001,-2247.122657,-2247.479028,8.281626322,1.415727508,3.432949407,4.848676915,3.424120929,0.29204576
ODAZUR_spec_1_BA_2H,S=C(NC1=[N+]([H])C=CC=C1)Nc2ccccc2,2,1,-2.687137365,-133.8398132,-0.42041,-0.15622,-11.43994467,-4.250964908,-7.845454791,7.188979766,4.280938525,0.233593637,-0.137961798,2.098902578,1.440962095,13.81282869,13.96003934,-1026.760696,-1026.34358,-1026.919413,11.35031032,4.318911774,3.515699274,7.834611048,8.729576321,0.114553097
ODEHIP_spec_0_BA_2H,S=C(Nc1cc(Cl)ccc1)NC(=O)c1cc(Cl)ccc1,2,0,-52.28412628,-125.9079971,-0.30534,-0.02796,-8.308728876,-0.760830744,-4.53477981,7.547898132,1.36224864,0.734080381,2.993254,1.553159614,2.90330051,13.26708573,15.42237776,-2042.912257,-2042.601622,-2042.946151,8.452813239,0.922303192,3.765255024,4.687558215,2.917890274,0.342713367
OFAMEQ_spec_0_BA_2H,O1CCN(CCNC(=O)Nc2ccccc2)CC1,2,0,27.05981636,-36.17377853,-0.294,0.05497,-8.0001516,1.495810658,-3.252170471,9.495962258,0.556900527,1.795652817,3.301831276,1.593948905,1.822364237,13.30787502,14.34144148,-821.578018,-821.28525,-821.523728,7.966627155,-1.477306906,4.721967031,3.244660125,1.114770524,0.897045606
OFOKAY_spec_0_BA_2H,c1cc(Oc2ccccc2Oc2ccccc2NC(=O)Nc2ccncc2)c(cc1)NC(=O)Nc1ccncc1,2,0,-31.25971222,66.44916534,-0.30262,0.01318,-8.234713868,0.358646252,-3.938033808,8.59336012,0.902330989,1.108240781,3.067269008,1.828191513,1.892794971,13.54211763,14.41187222,-1787.160268,-1786.867614,-1787.154024,7.963525055,-0.169907981,4.066716518,3.896808537,1.866999667,0.535618735
OGIPEC_spec_0_LB_E,Br[C@]1([C@@]2(C(N(Cc3ccccc3)c4ccccc42)=O)N[C@H](C(F)(F)F)[C@H]1c5ccc(OC)c(OC)c5)[N+]([O-])=O,8,0,-43.95273972,64.98074341,-0.28421,-0.01307,-7.733751994,-0.355652998,-4.044702496,7.378098996,1.108660801,0.901989138,3.568230882,1.818788698,1.923331517,13.53271481,14.44240876,-4456.873133,-4456.596579,-4456.891557,7.525421516,0.501342834,3.512039341,4.013382175,2.293145793,0.436082173
OGOGOI_spec_0_LB_E,N1[C@]([C@H]([C@H]2[C@@H]1c1ccccc1OC2)c1ccccc1)(C)C(=O)OC,8,0,-28.64653397,27.86428642,-0.29996,0.04154,-8.162331544,1.130361556,-3.515984994,9.2926931,0.66515435,1.503410449,3.139651332,1.677180795,1.831915957,13.39110691,14.3509932,-1055.256919,-1054.962147,-1055.220479,8.021158801,-0.991583416,4.506371109,3.514787692,1.370696312,0.729556205
OHADAD_spec_0_BA_2H,S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC,2,0,-3.386708975,-96.34636688,-0.29675,0.00409,-8.07498295,0.111294626,-3.981844162,8.186277576,0.968393924,1.032637623,3.226999926,1.593366967,1.784526224,13.30729308,14.30360347,-1782.142803,-1781.850757,-1782.125159,7.946980524,-0.480117942,4.213549233,3.733431291,1.654010483,0.604591089
OHADOR_spec_1_BA_2H,S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC,2,0,-3.89317441,-96.64561462,-0.29574,0.01044,-8.047499436,0.284087016,-3.88170621,8.331586452,0.90424814,1.105891133,3.25448344,1.598753099,1.90994257,13.31267921,14.42901982,-1782.143573,-1781.852528,-1782.139383,7.919741913,-0.114015766,4.01687884,3.902863073,1.896041775,0.52741454
OHAFEJ_spec_1_BA_2H,O=C(OC)NC(=S)Nc1c(NC(=S)NC(=O)OC)cccc1,2,0,-3.46884203,-95.78736115,-0.29675,0.00408,-8.07498295,0.111022512,-3.981980219,8.186005462,0.968492297,1.032532735,3.226999926,1.593372053,1.78450578,13.30729817,14.30358303,-1782.142801,-1781.850762,-1782.125159,7.946790045,-0.480063519,4.213426782,3.733363263,1.653998274,0.604595552
OHAGOU_spec_1_BA_2H,S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC,2,0,-4.549384117,-96.6453476,-0.29543,0.01982,-8.039063902,0.539329948,-3.749866977,8.57839385,0.819588293,1.220124797,3.262918974,1.58674664,1.993574346,13.30067276,14.51265159,-1782.143901,-1781.847713,-1782.122312,8.059690143,-0.587466915,4.323578529,3.736111614,1.61423343,0.619489091
OHOWIU_spec_1_LB_E,C1(=O)[C@]23[C@H]([C@@H](N1)Cc1ccccc1)[C@@H]([C@H](C(=O)C2=C[C@@H]1C[C@@H]([C@@]([C@@H]([C@H]1[C@H]3OC(=O)C)O)(O)C(=O)C)C)C)C,8,0,35.58370209,110.2838058,-0.32664,0.01133,-8.888331696,0.308305162,-4.290013267,9.196636858,1.000594789,0.999405565,2.41365118,1.898324468,1.936844077,13.61225058,14.45592132,-1746.977372,-1746.655282,-1746.976852,8.764519826,-0.014149928,4.389334877,4.375184949,2.180540318,0.458601931
OHULAG_spec_0_LB_E,N1(C(=O)[C@@]2([C@H](C(N[C@@]32c2c(cccc2)N(C3=O)Cc2ccccc2)(C(=O)OCC)C(=O)OCC)C(=O)OCC)c2c1cccc2)C,8,0,10.96218872,116.0855942,-0.28691,0.02728,-7.807222774,0.742326992,-3.532447891,8.549549766,0.729757031,1.370319103,3.494760102,1.920949842,2.000231656,13.63487596,14.5193089,-2121.054827,-2120.775705,-2121.037188,7.595300391,-0.479981885,4.037641138,3.557659253,1.567368041,0.638012243
OJOWOA_spec_0_BA_2H,O=C(N[C@H](c1cccc2ccccc12)C)N[C@](CC)(C(=O)OC)CC1CCCCC1,2,0,43.73705673,86.62611389,-0.29092,0.01109,-7.916340488,0.301774426,-3.807283031,8.218114914,0.881917826,1.13389249,3.385642388,1.827781212,1.942301142,13.54170733,14.46137839,-1308.470591,-1308.185504,-1308.465717,7.757616392,-0.132628364,3.945122378,3.812494014,1.842162196,0.542840366
OJUDII_spec_0_LB_E,[C@]12([C@H](c3ccccc3)N[C@@H]([C@H]1c1ccccc1)C(=O)OC(C)(C)C)c1cc(ccc1N(C2=O)Cc1ccccc1)C,8,0,17.93863297,119.3681259,-0.28536,0.03649,-7.765045104,0.992943986,-3.386050559,8.75798909,0.654564551,1.527733207,3.536937772,1.898258883,2.006223606,13.612185,14.52530085,-1728.823174,-1728.550269,-1728.796624,7.426127117,-0.72246267,4.074294893,3.351832223,1.378739088,0.725300391
OJUHOS_spec_0_LB_E,Cc1ccc([C@@H]2CC(C(OC)=O)(C(OC)=O)[C@H](c3ccccc3[N+]([O-])=O)N2)cc1,8,0,-22.5090847,31.89336395,-0.31138,-0.02,-8.473085732,-0.544228,-4.508656866,7.928857732,1.28189882,0.780092769,2.828897144,1.745785665,1.817925263,13.45971178,14.33700251,-1374.331227,-1374.025621,-1374.351751,8.315967108,0.558486774,3.878740167,4.437226941,2.538064175,0.39400107
OKETOP_spec_0_LB,[O-][n+]1c(ccc2[C@@H]3C([C@H]([C@H](c12)C)C3)(C)C)c1c(OC)cc(OC)cc1OC,6,0,14.25859737,45.36338043,-0.26989,0.03609,-7.344084746,0.982059426,-3.18101266,8.326144172,0.607654716,1.645671421,3.95789813,1.750790208,2.462376699,13.46471632,14.98145394,-1210.207008,-1209.949627,-1210.170811,7.003697343,-0.984971046,3.994334195,3.009363149,1.133639065,0.882114979
OKITIN_spec_1_BA_2H,O=C1C(=O)C2=C1NCc1cccc(c1)CNC1=C(NCc3cccc(CN2)c3)C(=O)C1=O,2,0,-44.79959106,29.84617233,-0.28214,0.02472,-7.677424396,0.672665808,-3.502379294,8.350090204,0.734522647,1.361428411,3.62455848,1.731851186,1.834669867,13.4457773,14.35374711,-1446.500857,-1446.222401,-1446.479086,7.577177598,-0.592419389,4.084798494,3.492379105,1.492939227,0.66981963
OKITOT_spec_1_BA_2H,O=C1C2=C(C1=O)NCc1ccc(cc1)CNC1=C(NCc3ccc(cc3)CN2)C(=O)C1=O,2,0,-33.65126801,43.94823837,-0.28704,0.01596,-7.810760256,0.434293944,-3.688233156,8.2450542,0.824922644,1.212234878,3.49122262,1.740172778,1.832629163,13.45409889,14.35170641,-1446.509508,-1446.223108,-1446.498513,7.79334496,-0.299189343,4.046267152,3.747077809,1.735005571,0.576367025
OKOSUD_spec_0_BA_2H,C(=O)(NCCOC(=O)C(=C)C)NCCOC(=O)C(=C)C,2,0,12.46295357,-26.31245422,-0.33768,0.01475,-9.188745552,0.40136815,-4.393688701,9.590113702,1.006479224,0.993562486,2.113237324,1.635748562,1.762102959,13.34967468,14.2811802,-993.140575,-992.804191,-993.123593,9.153479578,-0.462103995,4.807791786,4.345687791,1.963999609,0.509165071
OKUQET_spec_2_LB_C,FC(F)(F)c1c(cccc1)CN1C(=C(N([C]1)C)C)C,7,0,-25.03787422,-42.68484497,-0.45693,-0.10421,-12.433705,-2.835699994,-7.634702498,9.598005008,3.036499886,0.32932654,-1.131722126,2.114752198,1.507973364,13.82867831,14.02705061,-952.047253,-951.585489,-952.156148,12.56524491,2.963185403,4.801029753,7.764215156,6.278136159,0.159282942
OKUQIV_spec_0_BA_2H,S=C(N[C@@H](Cc1ccccc1)C(=O)N[C@]1(Cc2cc(Br)c(OC)cc2C1)C(=O)OCC)Nc1ccccc1,2,0,0.45449999,83.84533691,-0.28933,0.02728,-7.873074362,0.742326992,-3.565373685,8.615401354,0.737742155,1.355487136,3.428908514,1.848318345,1.961768069,13.56224446,14.48084532,-4560.855519,-4560.56397,-4560.829204,7.933456459,-0.716067991,4.324762225,3.608694234,1.505594226,0.664189582
OLIPOQ_spec_1_BA_2H,Cc1csc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)n1,2,0,-9.058756828,-132.4680023,-0.30282,-0.02993,-8.240156148,-0.814437202,-4.527296675,7.425718946,1.380096347,0.724587093,3.061826728,1.536704198,1.707033754,13.25063031,14.226111,-1268.051762,-1267.750273,-1268.079877,8.203937774,0.765048511,3.719444632,4.484493143,2.703451824,0.369897474
OLOGUS_spec_0_LB_E,Clc1ccc(cc1)[C@H]1N[C@H](C2([C@H]1C(=O)OCC)CC2)C(=O)OC,8,0,2.943034172,-3.990486383,-0.3072,0.04134,-8.35934208,1.124919276,-3.617211402,9.484261356,0.689785838,1.449725329,2.942640796,1.65858255,1.842714104,13.37250867,14.36179135,-1475.766123,-1475.463677,-1475.730064,8.229979084,-0.981215873,4.605597479,3.624381606,1.426106177,0.701210061
OMANOG_spec_0_LB_E,FC([C@H]1NC(=O)CC1)(c1ccccc1)c1ccccc1,8,0,-35.84621429,-23.10259628,-0.32767,0.03223,-8.916359438,0.877023422,-4.019668008,9.79338286,0.824931034,1.212222548,2.385623438,1.591193684,1.678097165,13.3051198,14.19717441,-887.329133,-887.000415,-887.300085,8.944876985,-0.790436747,4.867656866,4.077220119,1.707569407,0.585627732
OMANUM_spec_1_LB_C,FC([C@H]1N2C(=NN([C]2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1,7,0,-47.4082489,25.07030869,-0.4266,-0.12285,-11.60838324,-3.34292049,-7.475651865,8.26546275,3.380655899,0.295800587,-0.306400364,2.124588202,1.683576604,13.83851432,14.20265385,-1191.110407,-1190.68861,-1191.242438,11.47768689,3.592748353,3.942469266,7.53521762,7.201007889,0.138869449
OMIDIX_spec_0_BA_2H,S=C(Nc1cccc2ccc(c3ccc4c(c(NC(=S)NCCCC)ccc4)c3)cc12)NCCCC,2,0,28.95147133,88.42407227,-0.28406,-0.02164,-7.729670284,-0.588854696,-4.15926249,7.140815588,1.211308726,0.825553369,3.572312592,1.872596181,2.059278825,13.5865223,14.57835607,-2179.204674,-2178.925755,-2179.235602,7.589776476,0.841594179,3.374091149,4.215685328,2.633598501,0.3797086
OMOTAN_spec_1_BA_2H,O=C(N[C@H](CCCCCC)C)NCCc1nc[nH]c1,2,0,50.95092773,0.352661461,-0.29913,0.08935,-8.139746082,2.43133859,-2.854203746,10.57108467,0.385318975,2.595252413,3.162236794,1.677147446,1.853413632,13.39107356,14.37249088,-843.48136,-843.180035,-843.402983,8.199475105,-2.132747898,5.166111501,3.033363604,0.890543569,1.122909686
OMOTOA_spec_0_LB_E,Clc1c([C@@H]2N[C@H](C(OC)=O)[C@@H](c3ccccc3)[C@H]2[N+]([O-])=O)cc4cc(OC)ccc4n1,8,0,-34.01895142,17.53055382,-0.29955,-0.00903,-8.15117487,-0.245718942,-4.198446906,7.905455928,1.114860204,0.896973447,3.150808006,1.739783107,1.841901624,13.45370922,14.36097887,-1850.953646,-1850.659742,-1850.964152,7.997539306,0.285882968,3.855828169,4.141711137,2.224395174,0.449560407
OMUREV_spec_1_BA_2H,[nH]1c2ccccc2cc1C(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)c1[nH]c2c(c1)cccc2,2,0,-52.84794235,40.35856628,-0.28433,0.00612,-7.737017362,0.166533768,-3.785241797,7.90355113,0.906431503,1.103227322,3.564965514,1.826654673,1.91256189,13.54058079,14.43163914,-1750.089148,-1749.807388,-1750.086403,7.667084064,-0.074695293,3.870889679,3.796194386,1.861470232,0.537209773
OMURIZ_spec_0_BA_2H,S=C(NC(=O)CCCCC)Nc1ccc(cc1)OC,2,0,45.43751907,-44.07894897,-0.27916,0.00784,-7.596334424,0.213337376,-3.691498524,7.8096718,0.872454163,1.14619202,3.705648452,1.628987024,1.810500644,13.34291314,14.32957789,-1203.758703,-1203.482948,-1203.757028,7.503679607,-0.045579095,3.774629351,3.729050256,1.842010767,0.542884992
OMUYUS_spec_0_BA_2H,c1nc(NC(=S)Nc2c(cccn2)C)c(C)cc1,2,0,-24.67321968,-83.56710052,-0.28909,0.01339,-7.866543626,0.364360646,-3.75109149,8.230904272,0.854747358,1.169936345,3.43543925,1.550435845,2.750879654,13.26436196,15.2699569,-1121.066823,-1120.780947,-1121.058541,7.779086186,-0.225364815,4.002225501,3.776860686,1.782093068,0.561137922
ONAHAO_spec_1_BA_2H,S=C(NC1=C(C=CC=[N+]1[H])C)Nc2ccccc2,2,1,-22.99195671,-89.54787445,-0.41863,-0.15024,-11.39150838,-4.088240736,-7.739874559,7.303267646,4.101291442,0.243825637,-0.089525506,2.001244806,1.487680471,13.71517092,14.00675772,-1066.084679,-1065.669656,-1066.239076,11.29335686,4.201358526,3.545999168,7.747357694,8.463277682,0.118157532
ONANEY_spec_1_BA_2H,S=C(NC1=CC=CC=[N+]1[H])Nc2ccccc2,2,1,-2.701422691,-133.581131,-0.42042,-0.15622,-11.44021679,-4.250964908,-7.845590848,7.18925188,4.280924968,0.233594377,-0.138233912,2.098920153,1.440949999,13.81284627,13.96002724,-1026.760698,-1026.343571,-1026.919411,11.35060965,4.318802928,3.51590336,7.834706288,8.729281828,0.114556961
ONARED_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)c2cc(ccc2)C)ccc(S(=O)(=O)N)c1,2,0,-40.95452118,-84.86934662,-0.31283,-0.02669,-8.512542262,-0.726272266,-4.619407264,7.786269996,1.370291775,0.729771584,2.789440614,1.641813706,2.091521125,13.35573982,14.61059837,-4340.640573,-4340.333053,-4340.67364,8.368049728,0.899799364,3.734125182,4.633924546,2.875272741,0.347793093
ONARON_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)Cc2ccccc2)ccc(c1)S(=O)(=O)N,2,0,-40.93397522,-84.77973175,-0.31256,-0.01696,-8.505195184,-0.461505344,-4.483350264,8.04368984,1.249453298,0.800350043,2.796787692,1.634266451,2.140277129,13.34819257,14.65935437,-4340.639523,-4340.331263,-4340.663793,8.388186164,0.660420678,3.863882743,4.524303421,2.6488021,0.377529148
ONASEE_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c(Cl)cc(c1)Cl,2,0,-59.79840088,-112.2362061,-0.30403,-0.01232,-8.273081942,-0.335244448,-4.304163195,7.937837494,1.166931222,0.856948534,3.028900934,1.592246125,2.942814554,13.30617224,15.4618918,-2914.843238,-2914.530312,-2914.864044,8.515154556,0.566160388,3.974497084,4.540657472,2.593733225,0.385544662
ONASII_spec_0_BA_2H,Clc1c(C(=O)NC(=S)Nc2cc(c(OC)cc2)Cl)c(Cl)cc(Cl)c1,2,0,-49.8289032,-129.3816223,-0.28762,-0.00639,-7.826542868,-0.173880846,-4.000211857,7.652662022,1.045498603,0.956481431,3.475440008,1.58452605,1.75877078,13.29845216,14.27784803,-3076.651996,-3076.369681,-3076.667677,7.682186391,0.426701963,3.627742214,4.054444177,2.26566782,0.441370968
ONASUU_spec_0_BA_2H,S=C(Nc1c(F)c(F)c(c(c1F)F)F)NC(=O)c1occc1,2,0,2.840963125,-149.8115234,-0.31284,-0.02417,-8.512814376,-0.657699538,-4.585256957,7.855114838,1.338273329,0.74723151,2.7891685,1.516224244,2.605625862,13.23015036,15.12470311,-1617.716324,-1617.404089,-1617.744369,8.496351479,0.763143713,3.866603883,4.629747596,2.771755713,0.360782155
ONATAB_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccc1Cl,2,0,-59.2180481,-133.575592,-0.3065,-0.01712,-8.3402941,-0.465859168,-4.403076634,7.874434932,1.231014289,0.812338255,2.961688776,1.550079715,1.758000476,13.26400583,14.27707772,-3421.728546,-3421.426986,-3421.754419,8.205869784,0.704040552,3.750914616,4.454955168,2.645571492,0.377990163
ONATEF_spec_1_BA_2H,S=C(Nc1cc(Oc2ccccc2)c(cc1)NS(=O)(=O)C)NC(=O)c1ccc(OC)cc1,2,0,-44.0258522,0.58828491,-0.29095,-0.01614,-7.91715683,-0.439191996,-4.178174413,7.477964834,1.167238802,0.856722719,3.384826046,1.764994346,1.874108456,13.47892046,14.3931857,-2187.836712,-2187.554744,-2187.86101,7.672744035,0.661182597,3.505780719,4.166963316,2.476421755,0.403808438
ONATUV_spec_0_BA_2H,S=C(N[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3)NC(=O)c1c(cccc1)C,2,0,65.98687744,28.34192657,-0.29276,0.00006,-7.966409464,0.001632684,-3.98238839,7.968042148,0.995189094,1.004834163,3.335573412,1.705908389,3.152310183,13.4198345,15.67138743,-1321.520789,-1321.230019,-1321.526669,7.912258778,0.160003032,3.876127873,4.036130905,2.101369358,0.475880166
ONAVAD_spec_0_BA_2H,S=C(N[C@]12C[C@H]3C[C@H](C[C@@H](C1)C3)C2)NC(=O)c1cccc(c1)C,2,0,66.28498077,28.27996254,-0.29225,-0.00827,-7.95253165,-0.225038278,-4.088784964,7.727493372,1.081732567,0.924442908,3.349451226,1.709813872,3.169291449,13.42373999,15.68836869,-1321.522114,-1321.232043,-1321.536161,7.893238009,0.382238536,3.755499737,4.137738273,2.279440715,0.438704105
ONOHIK_spec_0_BA_2H,Fc1cc(ccc1c1ccccc1)[C@H](C)C(=O)NC(=S)Nc1ccccc1OC,2,0,-55.36702728,21.13422966,-0.28497,0.00343,-7.754432658,0.093335102,-3.830548778,7.84776776,0.934858446,1.069680661,3.547550218,1.730130515,1.930020832,13.44405663,14.44909808,-1647.1678,-1646.888067,-1647.171021,7.611926556,0.087647919,3.762139318,3.849787238,1.969738561,0.507681588
ONUBAC_spec_1_BA_PA,[P@@]1(=O)(O)Oc2c(c3ccccc3cc2-c2c(O1)c(ccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(OC)ccc2c1cccc2,3,0,39.46577072,126.1293259,-0.2911,-0.00204,-7.92123854,-0.055511256,-3.988374898,7.865727284,1.01116742,0.988955914,3.380744336,1.969410861,2.055048387,13.68333698,14.57412563,-2342.899051,-2342.619138,-2342.913079,7.616824608,0.381721519,3.617551544,3.999273064,2.210636786,0.452358346
OPAVAD_spec_0_BA_2H,n1c(nc(cc1C)C)NC(=S)NC(=O)c1sccc1,2,0,-17.55730629,-99.81655121,-0.28993,-0.01376,-7.889401202,-0.374428864,-4.131915033,7.514972338,1.135913818,0.880348477,3.412581674,1.552853181,3.156203226,13.2667793,15.67528047,-1555.197807,-1554.910905,-1555.215158,7.807005083,0.472145001,3.667430041,4.139575042,2.336251999,0.428036017
OQAWOT_spec_0_LB_E,O=C1CC[C@H](N1)C(F)(F)F,8,0,39.48525238,-123.3823395,-0.34863,0.07947,-9.486710382,2.162489958,-3.662110212,11.64920034,0.575621108,1.737253875,1.815272494,1.263605949,1.628663158,12.97753206,14.1477404,-623.762704,-623.402365,-623.677031,9.805328665,-2.331282272,6.068305468,3.737023196,1.15067892,0.869052159
OROCEE_spec_3_LB_C,[C]1N(C2=C(c3c4c2cccc4ccc3)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C,7,0,-19.42100143,92.6805954,-0.40984,-0.13093,-11.15232018,-3.562788602,-7.357554389,7.589531574,3.566333842,0.280399997,0.1496627,2.00758641,1.796434227,13.72151252,14.31551147,-1308.125502,-1307.729761,-1308.265816,10.76866665,3.81814038,3.475263134,7.293403514,7.653195278,0.130664378
OVEBOH_spec_2_BA_2H,Fc1c(F)c(F)c(NC(NC2=CC=[N+]([H])C=C2)=O)c(F)c1F,2,1,1.507753372,-147.6997833,-0.43159,-0.16441,-11.74416813,-4.473826274,-8.1089972,7.270341852,4.522196956,0.221131457,-0.44218525,2.077521556,1.429655498,13.79144767,13.94873274,-1200.040456,-1199.607347,-1200.173203,11.78550224,3.612231716,4.086635264,7.698866979,7.251999376,0.137893007
OVIHAD_spec_0_BA_2H,Fc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1,2,0,-52.96201324,-120.5114594,-0.30265,-0.01892,-8.23553021,-0.514839688,-4.375184949,7.720690522,1.239671716,0.806665174,3.066452666,1.5496373,1.917960201,13.26356342,14.43703745,-1322.200147,-1321.900901,-1322.223884,8.142902604,0.645917002,3.748492801,4.394409803,2.575813606,0.388226849
OVIHEH_spec_0_BA_2H,S=C(Nc1cccc(F)c1)NC(=O)c1ccc(F)cc1,2,0,-52.5187912,-121.0326309,-0.30391,-0.02268,-8.269816574,-0.617154552,-4.443485563,7.652662022,1.29004547,0.775166475,3.032166302,1.553021972,2.943598852,13.26694809,15.4626761,-1322.202915,-1321.892858,-1322.23048,8.43708505,0.750082241,3.843501404,4.593583645,2.745024456,0.364295479
OVIHIL_spec_0_BA_2H,Fc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1,2,0,-52.08995819,-120.6592255,-0.29919,-0.02103,-8.141378766,-0.572255742,-4.356817254,7.569123024,1.253900652,0.797511349,3.16060411,1.551389723,3.064228463,13.26531584,15.58330571,-1322.201973,-1321.89323,-1322.227923,8.40132927,0.70613583,3.84759672,4.55373255,2.694731497,0.371094486
OWUXUA_spec_0_LB_E,[C@H]1([C@@]2([C@H]([C@H](C(=O)OC)N1)c1ccccc1)C(=O)c1ccccc1C2)c1ccc(Cl)cc1,8,0,-28.73801231,60.18119431,-0.31398,-0.00483,-8.543835372,-0.131431062,-4.337633217,8.41240431,1.118292775,0.89422021,2.758147504,1.759431814,1.84040086,13.47335793,14.35947811,-1744.717952,-1744.411913,-1744.731052,8.327749645,0.35646934,3.985640152,4.342109492,2.365230442,0.422791785
OXIHUZ_spec_0_LB_E,ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@@H]([C@H]1C=CCCC1)O,8,0,5.951265812,5.621999741,-0.34189,0.05145,-9.303305546,1.40002653,-3.951639508,10.70333208,0.729466987,1.370863957,1.99867733,1.63818513,1.690086928,13.35211124,14.20916417,-1399.58379,-1399.2423,-1399.535856,9.292420986,-1.304351248,5.298386117,3.994034869,1.505393735,0.66427804
OYOXOR_spec_1_LB_E,S=C1N[C@@]2([C@@H](c3cccc(Br)c3)C1(C(=O)OC)C(=O)OC)C(=O)N(C)c1c2cccc1,8,0,-31.17061424,19.78743744,-0.2959,0.01303,-8.05185326,0.354564542,-3.848644359,8.406417802,0.880997337,1.13507721,3.250129616,1.723444695,3.128413488,13.43737081,15.64749073,-4307.932179,-4307.639323,-4307.926907,7.969021759,-0.143458501,4.05624013,3.912781629,1.887198438,0.529885983
OZADUQ_spec_0_LB_E,Brc1ccc([C@H]2N[C@@]3(c4c(N(C3=O)C)cccc4)[C@@]3([C@@H]2C(=O)OCC)c2c(N(C3=O)Cc3ccccc3)cccc2)cc1,8,0,11.94670963,120.3115311,-0.29728,0.01862,-8.089404992,0.506676268,-3.791364362,8.59608126,0.836104458,1.196022806,3.212577884,1.879094584,1.971096021,13.5930207,14.49017327,-4391.306185,-4391.019544,-4391.297413,7.799902907,-0.238698401,4.019300654,3.780602253,1.778039842,0.562417094
OZAHEE_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ccccc1,2,0,11.08732891,-139.2193756,-0.29487,-0.01852,-8.023825518,-0.503955128,-4.263890323,7.51987039,1.208848008,0.827233857,3.278157358,1.507629836,3.177005851,13.22155595,15.6960831,-1121.48062,-1121.179514,-1121.503228,8.193515808,0.615195331,3.789160238,4.40435557,2.559715975,0.390668344
OZIVAV_spec_0_BA_2H,N(C1(C2CC2)CC1)C(=O)NC1(C2CC2)CC1,2,0,36.24255371,-24.2460041,-0.32483,0.09731,-8.839079062,2.647941334,-3.095568864,11.4870204,0.417103229,2.397488034,2.462903814,1.590704593,1.767037759,13.30463071,14.286115,-692.102974,-691.781452,-692.019109,8.749063751,-2.282084061,5.515573906,3.233489845,0.947812209,1.055061319
OZOTOO_spec_0_LB_E,O=C(OCC)C1([C@@H]([C@@H](c2ccc(cc2)Br)[C@@H](N1)C(F)(F)F)/C=C/C(=O)OC)C(=O)OCC,8,0,-19.26824188,35.28022003,-0.32154,0.01101,-8.749553556,0.299597514,-4.224978021,9.04915107,0.986304635,1.013885533,2.55242932,1.766416,1.82077649,13.48034211,14.33985374,-4194.102174,-4193.784109,-4194.097695,8.654993941,-0.121879861,4.388436901,4.26655704,2.074031072,0.482152854
PACBIF_spec_0_LB_E,[S@@](=O)(C[C@@]12N[C@H]3[C@@H]([C@H]2CC(=O)C=C1)C(=O)CCC3)c1ccc(C)cc1,8,0,25.52897453,36.72930908,-0.31303,-0.00193,-8.517984542,-0.052518002,-4.285251272,8.46546654,1.084605224,0.921994453,2.783998334,1.715362594,1.791265892,13.42928871,14.31034314,-1454.627614,-1454.321434,-1454.633588,8.331586452,0.162560904,4.084512774,4.247073678,2.208052199,0.452887844
PACNEO_spec_0_BA_2H,O(/N=C\Cc1ccc(NC(=O)NC(=O)c2c(cccc2F)F)cc1)C(C)(C)C,2,0,-16.90326118,-12.44809818,-0.29669,-0.00584,-8.073350266,-0.158914576,-4.116132421,7.91443569,1.070357178,0.93426757,3.22863261,1.724431003,1.837336495,13.43835712,14.35641374,-1364.462869,-1364.172347,-1364.471642,7.905510351,0.238725612,3.833392369,4.072117982,2.16285515,0.462351813
PAFDIM_spec_0_LB_E,O=C([C@H]1[C@@H]([C@@H](c2ccccc2)N[C@]21c1cccc3cccc(c13)C2=O)c1ccccc1)c1ccccc1,8,0,-27.84265518,96.84236908,-0.29986,-0.02651,-8.159610404,-0.721374214,-4.440492309,7.43823619,1.325446749,0.7544626,3.142372472,1.829973345,1.94020411,13.54389946,14.45928136,-1515.923896,-1515.633345,-1515.959233,7.906299481,0.961569242,3.47236512,4.433934362,2.830890941,0.353245682
PAFROF_spec_0_LB_E,S([C@]12[C@@H](NCC2)[C@@H](CO)CCC1)c1ccccc1,8,0,36.05688858,0.088665836,-0.28947,0.03915,-7.876883958,1.06532631,-3.405778824,8.942210268,0.648571721,1.541849526,3.425098918,1.615952147,2.34588248,13.32987826,14.86495973,-1112.451677,-1112.165656,-1112.417085,7.783031839,-0.941296749,4.362164294,3.420867545,1.341345027,0.74552034
PAGYOM_spec_0_BA_2H,O=C(NC(=S)Nc1c(cccc1)C)c1ccc(OC)cc1,2,0,-34.7556839,-51.58337402,-0.2902,-0.00818,-7.89674828,-0.222589252,-4.059668766,7.674159028,1.073792609,0.931278528,3.405234596,1.619431502,2.013100337,13.33335762,14.53217758,-1277.548571,-1277.263127,-1277.56343,7.767330862,0.404334193,3.681498335,4.085832527,2.26728711,0.441055743
PAKJAO_spec_0_BA_2H,S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC,2,0,-10.76674938,-61.45428848,-0.29451,0.01243,-8.014029414,0.338237702,-3.837895856,8.352267116,0.881763262,1.134091249,3.287953462,1.658833873,1.92696187,13.37275999,14.44603912,-1860.786549,-1860.496702,-1860.78103,7.887142656,-0.150179717,4.018661186,3.86848147,1.861957028,0.537069323
PAKJES_spec_1_BA_2H,S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC,2,0,-11.09148121,-61.00769424,-0.29451,0.01241,-8.014029414,0.337693474,-3.83816797,8.351722888,0.881945771,1.133856562,3.287953462,1.658845881,1.926819724,13.372772,14.44589697,-1860.786545,-1860.496699,-1860.781042,7.887115445,-0.149744334,4.018429889,3.868685555,1.862260676,0.536981752
PAKJIW_spec_1_BA_2H,S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC,2,0,-12.07155609,-62.39196396,-0.29531,0.00646,-8.035798534,0.175785644,-3.930006445,8.211584178,0.940436725,1.063335761,3.266184342,1.65419497,1.828789157,13.36812109,14.3478664,-1860.784928,-1860.494636,-1860.765777,7.899251729,-0.521125522,4.210188625,3.689063104,1.61622053,0.618727446
PAKJOC_spec_0_BA_2H,O=C(OCC)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,2,0,-11.36628056,-62.17501068,-0.29531,0.00578,-8.035798534,0.157281892,-3.939258321,8.193080426,0.947003771,1.055962004,3.266184342,1.654557457,1.828573826,13.36848357,14.34765107,-1860.784945,-1860.494723,-1860.766355,7.897346931,-0.505859926,4.201603428,3.695743502,1.625393766,0.615235533
PALFUE_spec_0_LB_E,[C@H]12CCN[C@@]1(C#N)[C@@H](C)c1ccc(cc21)Cl,8,0,8.970850945,-68.8786087,-0.31983,0.03228,-8.703022062,0.878383992,-3.912319035,9.581406054,0.798747081,1.251960757,2.598960814,1.508532717,1.650809933,13.22245883,14.16988718,-1072.935041,-1072.618228,-1072.907369,8.620925268,-0.752993861,4.686959564,3.933965704,1.650972869,0.605703473
PALKOF_spec_0_BA_2H,S=C(NCCNCc1ncccc1)Nc1ccccc1,2,0,-17.18192673,-46.67248917,-0.28365,0.02251,-7.71851361,0.612528614,-3.552992498,8.331042224,0.75763364,1.319899153,3.583469266,1.608885831,3.373823059,13.32281195,15.89290031,-1199.672608,-1199.387429,-1199.651303,7.760119841,-0.579738877,4.169929359,3.590190482,1.545525905,0.647028948
PAMFUF_spec_0_BA_2H,S=C(N[C@H](C(=O)N(CC)CC)C(C)(C)C)N[C@H]1[C@H](N(C)C)CCCC1,2,0,54.69307709,85.30770874,-0.28101,0.06684,-7.646675514,1.818809976,-2.913932769,9.46548549,0.448524494,2.229532641,3.655307362,1.809090693,3.460296185,13.52301681,15.97937343,-1439.465548,-1439.187306,-1439.409853,7.571354359,-1.515538923,4.543446641,3.027907718,1.008950459,0.991128941
PAMZOT_spec_0_BA_2H,N(C(=O)c1ccc(OC)cc1)C(=S)Nc1ccc(OC)cc1,2,0,-37.22978973,-52.77145386,-0.2759,-0.00647,-7.50762526,-0.176057758,-3.841841509,7.331567502,1.006588712,0.993454415,3.794357616,1.626838259,1.824409377,13.34076437,14.34348662,-1352.761181,-1352.489902,-1352.774472,7.381881381,0.361666717,3.510107332,3.871774049,2.135352693,0.468306713
PANFES_spec_1_LB_E,O=C1N[C@](CC(C)C)([C@](C1)(O)C)C(=O)N,8,0,45.84986877,-24.32297707,-0.33161,0.0755,-9.023572354,2.0544607,-3.484555827,11.07803305,0.54802731,1.824726581,2.278410522,1.545458368,1.668231789,13.25938448,14.18730903,-727.193026,-726.858493,-727.118286,9.103111276,-2.033780036,5.568445656,3.53466562,1.12184457,0.891389081
PAPNIG_spec_1_LB_E,C1CCN(CC1)C(=O)[C@H]1CCC(=O)N1,8,0,44.02984619,-34.14772415,-0.32713,0.07441,-8.901665282,2.024800274,-3.438432504,10.92646556,0.541017497,1.848369057,2.400317594,1.557289728,1.82764344,13.27121584,14.34672069,-650.739256,-650.411477,-650.654572,8.919325481,-2.304370198,5.611847839,3.307477642,0.974670791,1.02598745
PAVBIZ_spec_0_BA_2H,O=C(NC(=S)Nc1c(F)cc(cc1F)O)[C@]12C[C@@H]3C[C@H](C1)C[C@H](C2)C3,2,0,70.75900269,24.80990601,-0.29686,0.01603,-8.077976204,0.436198742,-3.820888731,8.514174946,0.857346178,1.16638999,3.224006672,1.684157919,2.685373476,13.39808403,15.20445072,-1555.936873,-1555.640949,-1555.928914,8.052506334,-0.216575533,4.134540933,3.9179654,1.856367264,0.538686509
PAVYAO_spec_0_LB_E,O=C1NC(=O)[C@@H]2[C@@H](N[C@]1(C2)C)c1ccc(C#N)cc1,8,0,-13.88456249,-38.54227448,-0.33459,-0.00421,-9.104662326,-0.114559994,-4.60961116,8.990102332,1.181772702,0.84618641,2.19732055,1.561142734,1.730374417,13.27506885,14.24945166,-856.076097,-855.744019,-856.082403,9.036307289,0.171595088,4.4323561,4.603951189,2.391094721,0.41821848
PAWPEK_spec_0_BA_2H,ClCCCC(NC(Nc1ccccc1[N+]([O-])=O)=S)=O,2,0,8.686907768,-108.2653351,-0.30926,-0.02454,-8.415397564,-0.667767756,-4.54158266,7.747629808,1.331115036,0.751249872,2.886585312,1.551855935,2.647225503,13.26578205,15.16630275,-1674.716327,-1674.40695,-1674.740365,8.418581298,0.654107633,3.882236832,4.536344466,2.650330467,0.377311438
PAXCID_spec_0_BA_2H,P(=O)(OC(C)C)(OC(C)C)[C@@H](NC(=O)Nc1ccc(Br)cc1)C1(c2ccccc2)CC1,2,0,6.971614361,32.4929924,-0.2961,0.03995,-8.05729554,1.08709543,-3.485100055,9.14439097,0.664118717,1.505754882,3.244687336,1.804403092,1.91311611,13.51832921,14.43219336,-4220.689566,-4220.398479,-4220.655472,7.920884792,-0.927745472,4.424315132,3.49656966,1.381682704,0.72375517
PAXCUP_spec_0_BA_2H,P(=O)(OC(C)C)(OC(C)C)[C@@H](NC(=O)Nc1ccc(Br)cc1)C(=C)c1ccccc1,2,0,6.814381599,32.15485382,-0.29559,0.02529,-8.043417726,0.688176306,-3.67762071,8.731594032,0.77448024,1.291188526,3.25856515,1.783368756,1.898386385,13.49729487,14.41746363,-4181.37644,-4181.085683,-4181.358002,7.91190503,-0.501723793,4.206814411,3.705090618,1.631602342,0.612894438
PAXKUV_spec_0_BB,COc1ccc(P(c2ccc(OC)cc2)(c3ccc(OC)cc3)=Nc4ccc(N=P(c5ccc(OC)cc5)(c6ccc(OC)cc6)c7ccc(OC)cc7)cc4)cc1,4,0,1.416440606,122.8104095,-0.20467,0.03744,-5.569357238,1.018794816,-2.275281211,6.588152054,0.392895045,2.545208991,5.732625638,,,,,-3100.397456,-3100.211342,,,,,,,
PEDQOH_spec_1_LB_E,S1C[C@H](N(C(=O)[C@@H]2NC(=O)CC2)C1)C(=O)O,8,0,22.79345894,-90.45516968,-0.32978,0.04491,-8.973775492,1.222063974,-3.875855759,10.19583947,0.73668568,1.357431028,2.328207384,1.489472477,2.090739167,13.20339859,14.60981641,-1158.890547,-1158.553752,-1158.844246,9.164663463,-1.259915031,5.212289247,3.952374216,1.49850298,0.667332673
PEGGAK_spec_0_BA_2H,S=C(NC(=O)c1ccc(OC)cc1)N[C@H](Cc1c2ccccc2[nH]c1)C(=O)O,2,0,-34.82627487,7.183104992,-0.27748,0.00352,-7.550619272,0.095784128,-3.727417572,7.6464034,0.90850829,1.100705421,3.751363604,1.704727395,1.869512686,13.41865351,14.38858993,-1637.040846,-1636.767837,-1637.045179,7.428957103,0.117906996,3.655525053,3.77343205,1.947571036,0.51346009
PEGPID_spec_0_BA_2H,N(=C\c1ccccc1)/c1c(NC(=O)Nc2ccccc2)cccc1,2,0,-61.69691849,-25.11212158,-0.27831,-0.02095,-7.573204734,-0.57007883,-4.071641782,7.003125904,1.183633354,0.844856219,3.728778142,1.664752163,1.833685085,13.37867828,14.35276233,-1011.885066,-1011.614007,-1011.913719,7.375894873,0.779688244,3.298103314,4.077791558,2.520901016,0.396683564
PEHJUK_spec_0_BB,c1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(NCc5ccccc5)cccc1,4,0,-57.77362442,46.32269287,-0.23278,0.0129,-6.334269692,0.35102706,-2.991621316,6.685296752,0.66936431,1.493954764,4.967713184,1.801788818,2.006695684,13.51571493,14.52577293,-1648.44351,-1648.224108,-1648.439412,5.970235583,-0.111512317,3.04087395,2.929361633,1.4109693,0.708732642
PEJLEY_spec_0_LB_E,OC[C@@H]1N[C@@]2([C@@H]([C@H]1c1ccccc1)C(=O)c1ccc(cc1)F)c1ccccc1NC2=O,8,0,-31.25142097,59.4566803,-0.30354,0.00094,-8.259748356,0.025578716,-4.11708482,8.285327072,1.02291601,0.977597369,3.04223452,1.748922369,1.848887161,13.46284848,14.36796441,-1400.413602,-1400.116783,-1400.420235,8.076860536,0.180493216,3.94818366,4.128676876,2.158710716,0.463239466
PELDIU_spec_0_LB_E,[Si](OC[C@H]1NC(=O)C[C@@H]1O)(c1ccccc1)(c1ccccc1)C(C)(C)C,8,0,7.646020889,42.48209763,-0.32867,0.02961,-8.943570838,0.805729554,-4.068920642,9.749300392,0.849092475,1.177728021,2.358412038,1.748537648,1.787594442,13.46246376,14.30667169,-1386.571348,-1386.248118,-1386.54769,8.795540822,-0.643767301,4.719654062,4.07588676,1.759965102,0.568193085
PELPIH_spec_1_BA_2H,S=C(Nc1cccc2cc[nH]c12)NCCCCCC,2,0,47.61470032,-44.42975616,-0.27225,0.03534,-7.40830365,0.961650876,-3.223326387,8.369954526,0.620662452,1.611181725,3.893679226,1.625979423,1.87212362,13.33990554,14.39120087,-1146.748882,-1146.478168,-1146.717672,7.36650694,-0.849267794,4.107887367,3.258619573,1.292465028,0.773715326
PEMPUT_spec_0_BA_2H,Clc1cc(Cl)c(OCC(NC(Nc2ccc([N+]([O-])=O)cc2)=S)=O)cc1,2,0,-31.40632439,-121.7193756,-0.32135,-0.03978,-8.74438339,-1.082469492,-4.913426441,7.661913898,1.575439225,0.634743622,2.557599486,1.625294645,1.867653239,13.33922076,14.38673048,-2361.964774,-2361.648555,-2362.005637,8.604761697,1.111939438,3.746411129,4.858350567,3.1501575,0.317444445
PENDAP_spec_0_LB_E,[Si](OC[C@@]1(NC(=O)[C@@H]([C@@]1(O)[C@@H](OC)C[C@H](COC(=O)C)C)C)C(=O)O)(c1ccccc1)(C(C)(C)C)c1ccccc1,8,0,50.14302826,104.3817215,-0.33166,0.02269,-9.024932924,0.617426666,-4.203753129,9.64235959,0.916349375,1.091286825,2.277049952,1.940585379,2.027657567,13.65451149,14.54673481,-2153.494351,-2153.162942,-2153.481861,9.018102863,-0.339870386,4.678986624,4.339116238,2.011966612,0.497026141
PEPQUW_spec_0_BB,COC(N1C)=NC(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=CC1=O,4,0,-55.18769836,27.90765762,-0.26558,0.01426,-7.226803612,0.388034564,-3.419384524,7.614838176,0.767724163,1.302551162,4.075179264,1.737320322,2.558532386,13.45124644,15.07760963,-1583.930945,-1583.678197,-1583.92379,6.877626927,-0.194697567,3.536162247,3.34146468,1.578743484,0.633415124
PEPROS_spec_0_BA_2H,O=C(Nc1ccccc1)N[C@H]1C[C@@](CNC(=O)Nc2ccccc2)(CC(C1)(C)C)C,2,0,48.7293396,74.73358154,-0.29167,0.05561,-7.936749038,1.513225954,-3.211761542,9.449974992,0.54579045,1.832205016,3.365233838,1.8075352,1.967524651,13.52146131,14.4866019,-1303.431223,-1303.141408,-1303.377307,7.886271891,-1.467129842,4.676700867,3.209571024,1.101347558,0.907978587
PEPRUY_spec_0_BA_2H,[C@H]1(CC(C[C@@](C1)(CNC(=S)Nc1ccccc1)C)(C)C)NC(=S)Nc1ccccc1,2,0,48.83757782,75.26966095,-0.28785,0.02345,-7.83280149,0.63810733,-3.59734708,8.47090882,0.763844015,1.309167814,3.469181386,1.812055638,2.914382146,13.52598175,15.43345939,-1949.338661,-1949.052284,-1949.318889,7.792719098,-0.538023801,4.165371449,3.627347649,1.579409078,0.63314819
PEPZOB_spec_0_LB_E,Brc1cc2c(OC[C@]3([C@@H]2C(C(OCC)=O)(C(OCC)=O)N[C@@H]3c4ccccc4)[N+]([O-])=O)cc1,8,0,-22.80142212,36.84958267,-0.31306,-0.00237,-8.518800884,-0.064491018,-4.291645951,8.454309866,1.089280217,0.91803742,2.783181992,1.779718581,1.838641958,13.4936447,14.3577192,-4100.609526,-4100.30274,-4100.613339,8.34807656,0.103757068,4.122159746,4.225916814,2.166142753,0.461650091
PERXAN_spec_0_LB_E,FC(F)(c1[nH]c(C(C)(C)[C@@H]2NCCC2)cc1)F,8,0,40.23747635,-20.95627403,-0.30721,0.06375,-8.359614194,1.73472675,-3.312443722,10.09434094,0.543486864,1.839970873,2.942368682,1.553115562,1.849413795,13.26704168,14.36849104,-876.641579,-876.337267,-876.58069,8.280755557,-1.656874935,4.968815246,3.311940311,1.103779078,0.905978397
PESCOH_spec_0_BB,CC(C)c1cccc(C(C)C)c1N#P(c2ccccc2)(c3ccccc3)/C(P(c4ccccc4)(c5ccccc5)=Nc6c(C(C)C)cccc6C(C)C)=C\c7ccccc7,4,0,75.69762421,134.5385437,-0.26203,-0.0143,-7.130203142,-0.38912302,-3.759663081,6.741080122,1.04842742,0.953809468,4.171779734,2.09608999,2.214852167,13.8100161,14.73392941,-2962.415196,-2962.167928,-2962.449421,6.728508455,0.931310165,2.898599145,3.82990931,2.530223151,0.395222058
PEVJUX_spec_0_LB_E,Clc1ccc([C@@H]2N[C@]3([C@H]([C@@]42C(=O)Nc2ccccc42)C(=O)OCC)CCOC3=O)cc1,8,0,-25.68561363,61.09267044,-0.31061,0.01922,-8.452132954,0.523003108,-3.964564923,8.975136062,0.875628788,1.142036458,2.849849922,1.740664799,1.840858977,13.45459091,14.35993622,-1835.059466,-1834.75596,-1835.047871,8.258823168,-0.315516183,4.287169676,3.971653493,1.839678933,0.543573111
PEVLIM_spec_0_BA_2H,S=C(NC(=O)c1c(F)cccc1)Nc1ccc(OC)cc1,2,0,-50.51236725,-88.58101654,-0.27756,-0.01978,-7.552796184,-0.538241492,-4.045518838,7.014554692,1.166590282,0.85719898,3.749186692,1.590272846,1.801376021,13.30419896,14.32045327,-1337.47765,-1337.204264,-1337.502388,7.4392158,0.673155613,3.383030094,4.056185707,2.43164294,0.411244588
PEVRIT_spec_0_BA_2H,N(C(=S)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)NCc1c(F)c(F)c(c(F)c1F)F)Cc1c(c(c(F)c(F)c1F)F)F,2,0,-49.26917648,39.46253967,-0.29193,-0.02433,-7.943824002,-0.662053362,-4.302938682,7.28177064,1.271344719,0.786568729,3.358158874,1.852413708,2.040348725,13.56633982,14.55942597,-2883.398343,-2883.114369,-2883.432528,7.727330104,0.930221709,3.398554197,4.328775906,2.75680477,0.36273878
PEVROZ_spec_0_BA_2H,n1c(cc(c2cccc(c12)NC(=S)NCc1ccccc1)OCC(C)C)C(=O)NCc1ccccc1,2,0,-5.43429327,55.03666306,-0.28368,-0.01335,-7.719329952,-0.36327219,-4.041301071,7.356057762,1.110113248,0.900808996,3.582652924,1.846800806,1.975946362,13.56072692,14.49502361,-1890.916245,-1890.642113,-1890.939857,7.459515505,0.642515577,3.408499964,4.051015541,2.407323909,0.415399023
PEVRUF_spec_0_BA_2H,n1c(cc(c2c1c(NC(=S)Nc1ccccc1)ccc2)OCC(C)C)C(=O)NCc1ccccc1,2,0,-5.224853039,54.82514191,-0.28673,-0.01431,-7.802324722,-0.389395134,-4.095859928,7.412929588,1.13154107,0.883750512,3.499658154,1.828986066,1.949491184,13.54291218,14.46856843,-1851.606067,-1851.32974,-1851.630255,7.519244528,0.658189343,3.430527592,4.088716936,2.436594041,0.410408949
PEZCAB_spec_0_LB_E,C1(=O)c2ccccc2C(=O)N1C[C@]12CC(=O)N[C@H]1CCCC2,8,0,3.388938189,3.74136591,-0.32599,-0.03185,-8.870644286,-0.86668309,-4.868663688,8.003961196,1.480759684,0.675329029,2.43133859,1.656518715,1.854598052,13.37044483,14.3736753,-993.955719,-993.626852,-993.990201,8.948931484,0.938303495,4.005313994,4.943617489,3.050866164,0.327775768
PEZCIJ_spec_0_LB_E,c1ccc(cc1)[C@H]1C[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,8,0,-46.91018295,-26.69802284,-0.32715,-0.0265,-8.90220951,-0.7211021,-4.811655805,8.18110741,1.414969296,0.706729116,2.399773366,1.624138567,1.699138557,13.33806468,14.2182158,-1029.622568,-1029.297643,-1029.651812,8.841664145,0.795770181,4.022946982,4.818717163,2.885948436,0.346506538
PEZDEE_spec_0_BA_2H,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc2cccnc2c2ncccc12,2,0,-67.0317688,-31.39735985,-0.29584,-0.01049,-8.050220576,-0.285447586,-4.167834081,7.76477299,1.11856721,0.894000817,3.2517623,1.658411621,1.788041763,13.37233774,14.30711901,-1363.836894,-1363.548791,-1363.85268,7.839685974,0.42955916,3.705063407,4.134622567,2.306992067,0.433464863
PEZDEG_spec_0_LB_E,C1C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]2([C@H]1[C@@]1(CCC(=O)N1)C)C)OC,8,0,66.71300507,104.1146927,-0.32568,0.08713,-8.862208752,2.370929282,-3.245639735,11.23313803,0.468888447,2.132703433,2.439774124,1.878570528,1.995828137,13.59249664,14.51490538,-1182.699894,-1182.37288,-1182.621021,8.898508759,-2.146244752,5.522376756,3.376132004,1.032007396,0.968985304
PEZDOQ_spec_0_LB_E,C1(=O)C(C[C@@H](c2ccccc2)N1)(C)C,8,0,11.79809666,-61.45339584,-0.3235,0.04186,-8.8028879,1.139069204,-3.831909348,9.941957104,0.738462714,1.354164511,2.499094976,1.506002692,1.618755924,13.21992881,14.13783317,-596.34504,-596.020647,-596.304437,8.82718768,-1.104864474,4.966026077,3.861161603,1.501056246,0.666197554
PEZFEF_spec_0_LB_E,O1[C@@H](N(C(=O)c2ccccc2)[C@@]2(C1=O)C[C@](N[C@H]2c1ccccc1)(C(=O)OC)CC(C)C)c1ccccc1,8,0,15.49768734,106.1863174,-0.31062,0.01964,-8.452405068,0.534431896,-3.958986586,8.986836964,0.87202955,1.14675013,2.849577808,1.863000879,2.010164043,13.57692699,14.52924129,-1686.3248,-1686.026594,-1686.312426,8.114602748,-0.336713864,4.225658306,3.888944442,1.789530504,0.558805786
PEZFEI_spec_0_LB_E,C1(=O)[C@@H](C)[C@H]2[C@H](C3=C(C)C(=O)C=C[C@]3(C)CC2)N1,8,0,33.66966248,-0.792113721,-0.33112,-0.0079,-9.010238768,-0.21497006,-4.612604414,8.795268708,1.20952072,0.826773765,2.291744108,1.619942349,1.678654707,13.33386846,14.19773195,-788.296931,-787.965172,-788.309444,9.027626853,0.340496248,4.343565302,4.68406155,2.525624813,0.395941628
PEZFIJ_spec_0_LB_E,O1[C@H](c2ccccc2)N(C(=O)c2ccccc2)[C@@]2(C1=O)C[C@@](N[C@@H]2c1ccccc1)(C(=O)OC)CC(C)C,8,0,14.96807671,105.9674225,-0.30813,0.01708,-8.384648682,0.464770712,-3.959938985,8.849419394,0.885996926,1.128672087,2.917334194,1.863494935,2.023571445,13.57742105,14.54264869,-1686.320355,-1686.024206,-1686.310837,8.058628899,-0.258998105,4.158813502,3.899815397,1.828473448,0.546904305
PEZFIM_spec_0_LB_E,C1(=O)N[C@@H]2c3c(cccc3)C[C@@H]2C1,8,0,7.015574932,-77.84068298,-0.32383,0.04009,-8.811867662,1.090905026,-3.860481318,9.902772688,0.75248198,1.328935478,2.490115214,1.433060035,1.605918428,13.14698615,14.12499567,-555.81915,-555.494677,-555.780242,8.829364592,-1.058741151,4.944052872,3.885311721,1.52664702,0.655030264
PEZFOS_spec_0_LB_E,O=C1N[C@H](c2ccccc2)[C@H](C1)C,8,0,10.37899876,-74.3144455,-0.32442,0.04063,-8.827922388,1.105599182,-3.861161603,9.93352157,0.750417101,1.332592232,2.474060488,1.464050704,1.58397345,13.17797682,14.1030507,-557.027184,-556.701285,-556.987645,8.868168049,-1.075911545,4.972039797,3.896128252,1.526517886,0.655085675
PEZGOQ_spec_0_LB_E,O1[C@@H](N(C(=O)c2ccccc2)[C@]2(C1=O)[C@H](N[C@@](Cc1ccccc1)(C(=O)OCC)C2)c1ccccc1)c1ccccc1,8,0,12.24297523,118.5456848,-0.30616,0.01695,-8.331042224,0.46123323,-3.934904497,8.792275454,0.880515714,1.135698073,2.970940652,1.886554254,2.049250537,13.60048037,14.56832778,-1838.743266,-1838.448803,-1838.734109,8.012750478,-0.24917479,4.130962634,3.881787844,1.823821492,0.548299274
PEZHUX_spec_0_LB_E,O1[C@@H]([C@@H](O)[C@@H]2NC(=O)CC2)[C@@H](OC1(C)C)COC(C)(C)C,8,0,26.66422462,11.13456059,-0.33064,0.07587,-8.997177296,2.064528918,-3.466324189,11.06170621,0.54310805,1.84125424,2.30480558,1.732612931,1.836658742,13.44653905,14.35573599,-1018.830857,-1018.496663,-1018.76354,9.093886612,-1.831789814,5.462838213,3.631048399,1.206745648,0.828675042
PEZJEJ_spec_0_LB_E,N1[C@](C(=O)OC)(CC(C)C)C[C@@]2([C@H]1c1ccccc1)C(=O)O[C@@H](C(C)(C)C)N2C(=O)c1ccccc1,8,0,34.06248093,109.5957565,-0.30639,0.01459,-8.337300846,0.397014326,-3.97014326,8.734315172,0.902305286,1.10827235,2.96468203,1.875770002,2.101237159,13.58969612,14.6203144,-1612.536545,-1612.241769,-1612.530467,8.021267646,-0.165390889,4.093329268,3.927938379,1.884615053,0.530612338
PEZJIN_spec_0_LB_E,O1[C@@H](C(C)(C)C)N(C(=O)c2ccccc2)[C@]2(C1=O)C[C@@](N[C@@H]2c1ccccc1)(C(=O)OCC)Cc1ccccc1,8,0,33.55002975,110.0252991,-0.30802,0.01087,-8.381655428,0.295787918,-4.042933755,8.677443346,0.941827719,1.06176531,2.920327448,1.8989926,2.040007031,13.61291871,14.55908428,-1764.965906,-1764.669713,-1764.96407,8.0598262,-0.04996013,4.054893165,4.004933035,1.97779423,0.505613771
PEZLIP_spec_0_LB_E,N1(C(=O)c2ccccc2)[C@@]2(C[C@H](N[C@H]2c2ccccc2)C(=O)OCC)C(=O)O[C@H]1C(C)(C)C,8,0,0.357773483,81.67297363,-0.31079,0.00918,-8.457031006,0.249800652,-4.103615177,8.706831658,0.967037045,1.034086548,2.84495187,1.822129475,1.92399421,13.53605559,14.44307146,-1494.590293,-1494.288669,-1494.58906,8.207611314,-0.033551656,4.120581485,4.087029829,2.026875683,0.49337017
PEZLUB_spec_0_LB_E,O(C)C(=O)[C@@]1(NC(=O)c2ccccc2)C[C@@](N[C@@H]1c1ccccc1)(C(=O)OC)Cc1ccccc1,8,0,-5.66498661,78.5847702,-0.31208,0.01756,-8.492133712,0.477832184,-4.007150764,8.969965896,0.895056761,1.11724758,2.809849164,1.820384629,2.060786936,13.53431074,14.57986418,-1569.590722,-1569.288864,-1569.579145,8.213978781,-0.315026378,4.264502579,3.949476202,1.828860691,0.546788503
PHCLCE_spec_0_BB,Cl/C(N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C(C#N)\C#N,4,0,-53.51145935,-25.5732975,-0.29362,-0.01163,-7.989811268,-0.316468582,-4.153139925,7.673342686,1.12392812,0.889736614,3.312171608,1.667646729,2.042920392,13.38157284,14.56199764,-1813.172709,-1812.888819,-1813.192561,7.725044346,0.540200713,3.592421817,4.132622529,2.377027231,0.42069354
PHSRBZ_spec_0_BB,O=C(c1ccccc1)N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-60.70191956,28.21746445,-0.31057,0.01524,-8.451044498,0.414701736,-4.018171381,8.865746234,0.910566399,1.09821755,2.850938378,1.710104704,2.163196966,13.42403082,14.68227421,-1436.083715,-1435.786434,-1436.076063,8.089432204,-0.208221633,4.148826918,3.940605285,1.871416948,0.534354464
PIBLAP_spec_0_BA_2H,S=C(Nc1c(Cl)cc(Cl)cc1)NC(=O)[C@@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3,2,0,69.97447968,24.16835785,-0.30132,-0.00094,-8.199339048,-0.025578716,-4.112458882,8.173760332,1.034549422,0.966604377,3.102643828,1.685093528,1.994989986,13.39901964,14.51406723,-2201.418807,-2201.121736,-2201.427796,8.083717809,0.244603275,3.919557267,4.164160542,2.212014245,0.452076655
PICANO06_spec_0_LB,c1cccc(C(=O)O)[n+]1[O-],6,0,46.31716537,-131.2520905,-0.33807,-0.02901,-9.199357998,-0.789402714,-4.994380356,8.409955284,1.482994517,0.674311327,2.102624878,1.33148545,1.662623189,13.04541156,14.18170043,-512.057328,-511.716968,-512.082898,9.261672104,0.695795498,4.282938303,4.978733801,2.893783252,0.345568383
PIHLAU_spec_0_BA_2H,N(C(=O)Nc1ccc(cc1C)C)c1cccnc1,2,0,-27.48316383,-73.10863495,-0.28853,0.03214,-7.851305242,0.874574396,-3.488365423,8.725879638,0.697276024,1.43415228,3.450677634,1.551412867,1.748645972,13.26533898,14.26772322,-782.054157,-781.769774,-782.022587,7.738459566,-0.859063898,4.298761732,3.439697834,1.376154568,0.726662559
PIJGUK_spec_0_LB_E,[C@H]1([C@H](O)CO)[C@H](O)[C@@H](NC(=O)C)CN1,8,0,31.96286392,-82.82849121,-0.33458,0.06892,-9.104390212,1.875409688,-3.614490262,10.9797999,0.594935243,1.680855204,2.197592664,1.545353663,1.705952825,13.25927978,14.22503007,-724.955891,-724.618841,-724.886304,9.17160237,-1.893559692,5.532581031,3.639021339,1.196772016,0.835581035
PIJNIF_spec_0_BA_1H,Oc1c(c2ccccc2cc1C(=O)OC)c1c(O)ccc2cc(ccc12)C(C)(C)C,1,0,-22.03908157,49.4167366,-0.27155,-0.00844,-7.38925567,-0.229664216,-3.809459943,7.159591454,1.013464606,0.986714281,3.912727206,1.766601036,1.908291132,13.48052715,14.42736838,-1306.21771,-1305.955738,-1306.234272,7.128624881,0.450675207,3.338974837,3.789650044,2.150577371,0.464991408
PIKZER_spec_0_LB_E,FC(F)([C@H]1N[C@@]2([C@H]([C@@H]1C(F)(F)F)C(=O)c1ccc(Cl)cc1)c1c(cccc1)N(C2=O)Cc1ccccc1)F,8,0,-39.17625427,70.02127838,-0.31052,-0.01381,-8.449683928,-0.375789434,-4.412736681,8.073894494,1.205876856,0.829272073,2.852298948,1.788652707,1.894485408,13.50257882,14.41356265,-2359.745036,-2359.445623,-2359.767144,8.147446908,0.601589631,3.772928638,4.37451827,2.536015378,0.394319376
PILFUM_spec_0_BA_2H,O=C1[C@]2(NC(=O)N[C@@]34C(=O)C[C@H](C4(C)C)CC3)CC[C@H](C1)C2(C)C,2,0,41.48786163,64.93635559,-0.32172,0.04405,-8.754451608,1.19866217,-3.777894719,9.953113778,0.716986102,1.394727174,2.547531268,1.733757754,1.864685774,13.44768387,14.38376302,-1076.181722,-1075.867541,-1076.138465,8.549304863,-1.17708353,4.863194197,3.686110667,1.396963734,0.715838197
PIMFID_spec_0_BA_2H,O=S(NC(NC1=NC(OC)=CC(OC)=N1)=O)(c2c(OCC(F)(F)F)cccn2)=O,2,0,-34.82659149,-81.34901428,-0.32597,0.0019,-8.870100058,0.05170166,-4.409199199,8.921801718,1.08952419,0.917831847,2.431882818,1.678071802,1.849880842,13.39199792,14.36895809,-1964.891391,-1964.570503,-1964.89449,8.731811723,0.084328129,4.323741797,4.408069926,2.247021374,0.445033595
PINWIV_spec_0_LB_E,O=C1N[C@@]([C@H](O)[C@]21OC(=C(C2=O)C)CC)(O)Cc1ccccc1,8,0,-27.98583984,-4.449425697,-0.32474,0.00391,-8.836630036,0.106396574,-4.365116731,8.94302661,1.065312948,0.938691304,2.46535284,1.671874073,1.783553088,13.38580019,14.30263033,-1090.22327,-1089.9024,-1090.226171,8.731321918,0.078940271,4.326190823,4.405131095,2.242755897,0.44588
PIQBOI_spec_0_BA_2H,ClCCC(NC(Nc1c(Cl)ccc([N+]([O-])=O)c1)=S)=O,2,0,17.09597015,-122.9525299,-0.31722,-0.03624,-8.632000308,-0.986141136,-4.809070722,7.645859172,1.512397802,0.661201702,2.669982568,1.537894384,2.140914731,13.2518205,14.65999198,-2095.013637,-2094.698455,-2095.033006,8.576543475,0.527057606,4.024742934,4.551800541,2.573939317,0.388509548
PITHOS_spec_0_LB_E,Clc1cccc([C@@H]2N[C@@H]([C@@H]3c4c(O[C@]23[N+]([O-])=O)cccc4)C(OC)=O)c1,8,0,-38.88841629,-10.84934521,-0.32047,-0.00775,-8.720437358,-0.21088835,-4.465662854,8.509549008,1.171750977,0.853423654,2.581545518,1.656564397,1.750858424,13.37049051,14.26993567,-1640.753906,-1640.438459,-1640.760268,8.583754496,0.173118927,4.205317784,4.378436711,2.279341184,0.438723262
PITXUO_spec_0_BA_2H,S=C(Nc1c(cc(cc1C)C)C)NC(=O)C,2,0,27.0560379,-66.78218842,-0.29626,0.01696,-8.061649364,0.461505344,-3.80007201,8.523154708,0.847136288,1.180447602,3.240333512,1.547621806,2.382677764,13.26154792,14.90175501,-1049.921595,-1049.625617,-1049.909381,8.053975749,-0.33236004,4.193167894,3.860807855,1.777395715,0.562620913
PIVDAZ_spec_0_LB_E,N1[C@@]2(C(=O)N(N=C2C)c2ccccc2)[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1Cc1ccccc1)c1ccccc1,8,0,-41.77206039,59.87253571,-0.29894,0.00905,-8.134575916,0.24626317,-3.944156373,8.380839086,0.928091408,1.077480075,3.16740696,1.792597164,1.94278473,13.50652328,14.46186198,-1526.188395,-1525.869512,-1526.190641,8.677252866,0.061116804,4.308068031,4.369184835,2.215584339,0.451348198
PIVHUA_spec_0_LB_E,O=C(OC(C)(C)C)N[C@@H]1C(=O)N[C@](C1)(C=C)C,8,0,45.36545563,-26.32745743,-0.3378,0.06271,-9.19201092,1.706426894,-3.742792013,10.89843781,0.642683488,1.555975871,2.109971956,1.599339414,1.758710076,13.31326553,14.27778732,-804.599228,-804.262457,-804.534899,9.164010389,-1.750482151,5.45724627,3.706764119,1.258885852,0.794353196
PIWVEZ_spec_0_BA_2H,O=C(Nc1nc2[nH]c(=O)cc(c2cc1)CCCC)Nc1ccc(cc1)CC,2,0,-0.464630127,20.34873962,-0.28695,-0.0052,-7.80831123,-0.14149928,-3.974905255,7.66681195,1.030406895,0.970490401,3.493671646,1.742372974,1.932549775,13.45629909,14.45162702,-1184.280656,-1183.998349,-1184.292477,7.6819687,0.321665959,3.68015137,4.00181733,2.175799353,0.459601203
PIXGEJ_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3c(Nc4c(C(C)C)cccc4C(C)C)cccc3)c5ccccc5)c(C(C)C)ccc1,4,0,61.03204727,121.1149292,-0.26712,0.01771,-7.268709168,0.481913894,-3.393397637,7.750623062,0.742853022,1.346161314,4.033273708,1.984837449,2.131611643,13.69876356,14.65068889,-2080.955412,-2080.705662,-2080.949295,6.79604715,-0.166452134,3.481249642,3.314797508,1.57815205,0.633652505
PIYLUH_spec_0_BB,c1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)noc(c5ccccc5)c1,4,0,-61.69873428,30.18669128,-0.27837,0.01881,-7.574837418,0.511846434,-3.531495492,8.086683852,0.771110918,1.296830297,3.727145458,1.737666943,2.193859164,13.45159306,14.71293641,-1567.586924,-1567.325467,-1567.575962,7.11461101,-0.298291367,3.706451188,3.408159822,1.566937318,0.638187621
PIZCAE_spec_0_LB_E,I[C@H]1[C@@H]2N(c3ccccc3)C(=O)[C@@H]2N[C@@H]1c1ccccc1,8,0,-38.981884,-26.07008934,-0.30101,0.00499,-8.190903514,0.135784886,-4.027559314,8.3266884,0.974050742,1.026640561,3.111079362,1.602651193,1.777333792,13.31657731,14.29641104,-1139.37346,-1139.079617,-1139.374746,7.99587941,0.03499386,3.980442775,4.015436635,2.025369071,0.493737173
POCWIO_spec_1_LB_C,O1CC2=NN([C]N2[C@@H]2[C@H]1[C@]1(CC[C@@H]2C1(C)C)C)c1c(cc(cc1C)C)C,7,0,39.32614517,69.32501984,-0.43146,-0.11082,-11.74063064,-3.015567348,-7.378098996,8.725063296,3.119538675,0.320560219,-0.438647768,2.245253542,1.741058299,13.95917966,14.26013554,-1095.725993,-1095.300823,-1095.847948,11.56947094,3.318566287,4.125452325,7.444018613,6.716040901,0.148897247
POFKIG_spec_0_BA_2H,Fc1ccccc1C(=O)NC(=S)NCCC(=O)O,2,0,10.0460043,-112.0876694,-0.30264,-0.01935,-8.235258096,-0.52654059,-4.380899343,7.708717506,1.244842546,0.803314446,3.06672478,1.53351045,2.981650024,13.24743657,15.50072727,-1259.126642,-1258.821533,-1259.14922,8.302443043,0.614378989,3.844032027,4.458411016,2.585492089,0.386773568
POJNIN_spec_1_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(C(C)(C)C)cc2C#Cc3ccccn3,2,0,-46.02120209,38.74545288,-0.29032,-0.02822,-7.900013648,-0.767905708,-4.333959678,7.13210794,1.316806101,0.75941325,3.401969228,1.768521584,1.893409228,13.4824477,14.41248647,-1372.422319,-1372.142461,-1372.457377,7.615327981,0.953977261,3.33067536,4.284652621,2.755934773,0.36285329
POLPOX_spec_0_BA_2H,O=C(N[C@@H]1[C@@H](c2ccccc2)CN(Cc2ccccc2)C1)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1,2,0,24.88016129,104.2576675,-0.30419,0.04958,-8.277435766,1.349141212,-3.464147277,9.626576978,0.623290936,1.6043872,3.02454711,1.90352315,1.996495935,13.61744926,14.51557318,-1650.913606,-1650.61267,-1650.864078,8.18888987,-1.347726219,4.768308045,3.420581825,1.226890116,0.815068918
POMHUW_spec_0_BA_2H,O=S(c1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)(NC(NC3CCCCC3)=O)=O,2,0,16.73754501,55.4389267,-0.2684,-0.03122,-7.30353976,-0.849539908,-4.076539834,6.453999852,1.287432398,0.776739813,3.998443116,1.837115504,2.113628156,13.55104162,14.6327054,-1792.80107,-1792.543672,-1792.843398,7.004159937,1.151804139,2.926177899,4.077982038,2.841580054,0.351916885
PONSAN_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1,2,0,-56.62190628,-130.6134338,-0.3043,-0.00934,-8.28042902,-0.254154476,-4.267291748,8.026274544,1.134385496,0.881534543,3.021553856,1.543292073,2.931763763,13.25721819,15.45084101,-2502.514062,-2502.204484,-2502.531159,8.424050789,0.465233306,3.979408742,4.444642048,2.482132926,0.40287931
PONSIU_spec_0_BA_1H,O[C@H]([C@](O)(COC(C)(C)C)C)[C@@H]1OC(O[C@@H]1CO)(C)C,1,0,24.26255035,10.07566357,-0.33475,0.09264,-9.10901615,2.520864096,-3.294076027,11.62988025,0.466511118,2.143571635,2.192966726,1.717781569,1.748001915,13.43170768,14.26707916,-1001.787963,-1001.453364,-1001.701119,9.104907229,-2.363146822,5.734027025,3.370880203,0.990824886,1.009260076
PONSOB_spec_0_BA_2H,S=C(NC(=O)c1cc(Cl)ccc1)Nc1c(c(ccc1)C)C,2,0,-30.47569466,-49.11513138,-0.29976,-0.01807,-8.156889264,-0.491709998,-4.324299631,7.665179266,1.219773645,0.819824239,3.145093612,1.610378237,2.602131931,13.32430435,15.12120918,-1661.940806,-1661.643469,-1661.964843,8.090956042,0.654080422,3.71843781,4.372518232,2.570826334,0.388979989
POPJIN_spec_0_BA_1H,O1[C@@H](C(c2c(OC)cccc2)(c2c(cccc2)OC)O)[C@@H](OC1)C(O)(c1ccccc1OC)c1c(OC)cccc1,1,0,13.35716343,114.682869,-0.28683,0.04884,-7.805045862,1.329004776,-3.238020543,9.134050638,0.573939069,1.742345232,3.496937014,1.884926767,1.958204394,13.59885288,14.47728164,-1879.801993,-1879.524007,-1879.759186,7.56438824,-1.1648384,4.36461332,3.19977492,1.172905684,0.852583472
POPLAK_spec_0_LB_E,N1[C@H](C(=O)OCC)CC[C@@H]1C(=O)N[C@H](C(=O)OCC)Cc1ccccc1,8,0,13.14302444,18.934021,-0.30248,0.05083,-8.230904272,1.383155462,-3.423874405,9.614059734,0.609675635,1.640216441,3.071078604,1.734186059,1.981243622,13.44811217,14.50032087,-1225.444631,-1225.143313,-1225.396619,8.199284625,-1.306473737,4.752879181,3.446405444,1.249527921,0.800302245
POPZOK_spec_0_LB_E,c1(ccc(cc1)[C@H]1[C@H]2C(=O)CC[C@H]2[C@@H](C(=O)OC)N1)Br,8,0,0.535511434,-24.79926491,-0.31114,0.03095,-8.466554996,0.84219283,-3.812181083,9.308747826,0.780595032,1.281074,2.83542788,1.584309762,1.688889978,13.29823588,14.20796722,-3435.924203,-3435.61558,-3435.897558,8.398063902,-0.725047753,4.561555828,3.836508075,1.613352413,0.61982738
POPZUQ_spec_0_LB_E,C(=O)([C@H]1[C@@H](N[C@@H]([C@@H]1c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(Cl)cc1,8,0,-28.43899918,57.45272827,-0.31423,-0.00781,-8.550638222,-0.212521034,-4.381579628,8.338117188,1.151233522,0.868633497,2.751344654,1.75197969,1.805333612,13.46590581,14.32441086,-1706.604234,-1706.286659,-1706.620074,8.641660355,0.431028576,4.10531589,4.536344466,2.506313968,0.39899231
POQSEU_spec_0_LB_E,c1cc(OC)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@@]23[C@@H](CC1=O)NC(=O)C2)C,8,0,38.19133377,66.89924622,-0.29592,0.03982,-8.052397488,1.083557948,-3.48441977,9.135955436,0.664472436,1.504953321,3.249585388,1.721438898,1.86989932,13.43536501,14.38897657,-1095.817931,-1095.527376,-1095.776234,7.906408327,-1.134633746,4.520521036,3.385887291,1.26802117,0.788630367
POQVAT_spec_0_BA_2H,[C@@H](C(=O)O)(Cc1ccccc1)NC(=O)Nc1ccccc1,2,0,-32.08428192,-34.9152298,-0.29487,0.04348,-8.023825518,1.183151672,-3.420336923,9.20697719,0.635317348,1.574016518,3.278157358,1.593851039,1.820948808,13.30777715,14.34002605,-954.613111,-954.320914,-954.571461,7.951089446,-1.13335481,4.542222128,3.408867318,1.279151048,0.781768503
POQYIE_spec_0_BA_2H,N(=O)(=O)NC(=O)NC(=O)NCC(C)C,2,0,38.35417557,-103.9115524,-0.35115,-0.0292,-9.55528311,-0.79457288,-5.174927995,8.76071023,1.528408031,0.654275546,1.746699766,1.516652614,1.612400542,13.23057873,14.13147779,-755.779987,-755.428039,-755.798409,9.576997807,0.501288411,4.537854698,5.039143109,2.797903961,0.357410409
PORFUZ_spec_0_LB,[O-][n+]1cc([N+]([O-])=O)cc2c1cc(C)cc2,6,0,23.99858665,-139.7188568,-0.30202,-0.04977,-8.218387028,-1.354311378,-4.786349203,6.86407565,1.668770848,0.59924345,3.083595848,1.487000452,2.027189278,13.20092657,14.54626652,-720.934586,-720.636929,-720.983833,8.09966369,1.340079816,3.379791937,4.719871753,3.295645084,0.303430732
POSMIV_spec_0_LB_E,[C@H]12[C@@](NC(=O)C1)(C(=O)OC)C(=O)O[C@H]2c1ccccc1,8,0,0.776558995,-66.1205368,-0.34259,0.02675,-9.322353526,0.72790495,-4.297224288,10.05025848,0.918689635,1.088506893,1.97962935,1.561132015,1.642209549,13.27505813,14.16128679,-972.287989,-971.946337,-972.262978,9.296829233,-0.680584325,4.988706779,4.308122454,1.860193423,0.537578505
POSTEZ_spec_0_BB,O(c1cc2c(ccnc2cc1)[C@@H](OC(=O)c1ccccc1)[C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)C,4,0,12.16094398,74.53115845,-0.29261,0.00275,-7.962327754,0.07483135,-3.943748202,8.037159104,0.967577578,1.03350886,3.339655122,1.801543965,1.915946995,13.51547008,14.43502424,-1380.942068,-1380.655821,-1380.94288,7.789181616,0.022095657,3.88354298,3.905638636,1.963930004,0.509183117
POTJAJ_spec_0_LB,P(=O)(N(C)C)(N(C)C)N(C)C,6,0,48.06793213,-70.92027283,-0.29733,0.09052,-8.090765562,2.463175928,-2.813794817,10.55394149,0.375094048,2.665998048,3.211217314,1.522041525,1.922228243,13.23596764,14.44130549,-820.421855,-820.126628,-820.334116,8.033539988,-2.387501025,5.210520506,2.823019482,0.764744999,1.30762542
POVCOS_spec_0_BA_1H,O1[C@@H](CO)[C@@H](OC1(C)C)[C@@H](O)[C@H]1COC(O1)(C)C,1,0,20.42633247,-1.169822454,-0.34138,0.10023,-9.289427732,2.727398622,-3.281014555,12.01682635,0.447915955,2.232561686,2.012555144,1.654936876,1.682675533,13.36886299,14.20175278,-921.942905,-921.602892,-921.848118,9.252229748,-2.579286972,5.91575836,3.336471388,0.940880327,1.062834423
POWBUY_spec_0_BB,O=C(c1ccccc12)C(N=P(c3ccccc3)(c4ccccc4)c5ccccc5)=C(Cl)C2=O,4,0,-63.70067978,30.06586838,-0.27867,-0.04229,-7.583000838,-1.150770106,-4.366885472,6.432230732,1.482354219,0.674602593,3.718982038,1.75461904,2.083800577,13.46854516,14.60287782,-2085.222687,-2084.959984,-2085.275391,7.148516414,1.434149626,2.857183394,4.29133302,3.222673617,0.310301358
POXRIF_spec_0_LB_E,c1(cc(c(cc1[C@H]([C@@]1(CCC(=O)N1)C(=O)OCC)C=C)OC)Br)Br,8,0,1.788755536,-6.992978096,-0.30662,0.02189,-8.343559468,0.595657546,-3.873950961,8.939217014,0.839418935,1.191300266,2.958423408,1.661853454,1.770486487,13.37577957,14.28956373,-6163.397139,-6163.097584,-6163.386068,8.151310927,-0.301257409,4.226284168,3.925026759,1.822621769,0.548660187
POZKUN_spec_1_LB_C,Cc1c(N2C(c3ccccc3)=NN(c4cc([N+]([O-])=O)ccc4)[C]2)c(C)cc(C)c1,7,0,-50.59460068,23.9304142,-0.43978,-0.13864,-11.96702949,-3.772588496,-7.869808994,8.194440996,3.779018827,0.264618952,-0.665046616,2.186312969,1.684657741,13.90023908,14.20373499,-1258.274785,-1257.842175,-1258.423441,11.77192375,4.045137878,3.863392938,7.908530816,8.094550655,0.123539903
POZLAU_spec_1_LB_C,Cc1c(N2[C]N(c3c(C)cc(C)cc3C)C(c4ccccc4)=N2)c(C)c([N+]([O-])=O)c(C)c1,7,0,-44.63075638,54.80506516,-0.43812,-0.11318,-11.92185857,-3.079786252,-7.50082241,8.842072316,3.181513044,0.314315857,-0.619875692,2.282987053,1.759809405,13.99691317,14.27888665,-1376.236566,-1375.806716,-1376.363938,11.69682029,3.465970441,4.115424925,7.581395365,6.983186031,0.143201111
PUFRAK_spec_0_BA_2H,S=C(Nc1n(nc(c1)C#N)c1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)c1ccc(OC)cc1,2,0,-68.66657257,-30.87503815,-0.31647,-0.02791,-8.611591758,-0.759470174,-4.685530966,7.852121584,1.39797889,0.715318384,2.690391118,1.714181226,1.862109757,13.42810734,14.381187,-2811.790108,-2811.483078,-2811.826246,8.354716142,0.983365573,3.685675284,4.669040858,2.957387839,0.338136239
PUJJIO_spec_0_BA_2H,S=C(NC(OCC)=O)NC1=NC(c2ccc(C)cc2)=NN1,2,0,-27.78465843,-83.29199219,-0.2904,-0.00286,-7.90219056,-0.077824604,-3.990007582,7.824365956,1.017345085,0.982950637,3.399792316,1.606304015,1.761644205,13.32023013,14.28072145,-1326.919081,-1326.633734,-1326.928538,7.764691356,0.25733821,3.753676573,4.011014783,2.142997575,0.466636086
PUJXEY_spec_0_BA_2H,c1ccccc1NC(=S)NC(=O)CCCl,2,0,13.21618176,-121.4702377,-0.30254,-0.00735,-8.232536956,-0.20000379,-4.216270373,8.032533166,1.10655851,0.903702779,3.06944592,1.488665921,2.96970433,13.20259204,15.48878158,-1430.883664,-1430.572235,-1430.895638,8.474419091,0.325829304,4.074294894,4.400124197,2.376005353,0.420874473
PULTUO_spec_0_BA_1H,Oc1c(cc2c(c1c1c(O)c(cc3c1ccc(c3)Cl)CN1CCCC1)ccc(c2)Cl)CN1CCCC1,1,0,11.64123726,81.70309448,-0.26738,0.01555,-7.275784132,0.42313727,-3.426323431,7.698921402,0.762424477,1.311605319,4.026198744,1.837387133,1.93825189,13.55131325,14.45732914,-2341.720177,-2341.464087,-2341.709903,6.968567426,-0.279569924,3.624068675,3.344498751,1.543247783,0.647984083
PUPDAH_spec_0_LB_E,C1(=O)[C@H]2[C@](O)([C@@H]3CC[C@H]2C3)N/C/1=C/1\C(=O)[C@H]2CC[C@@H]1C2,8,0,3.760562658,6.132147312,-0.28944,-0.01689,-7.876067616,-0.459600546,-4.167834081,7.41646707,1.171099444,0.85389845,3.42591526,1.628893993,2.009652871,13.34282011,14.52873012,-901.620166,-901.33903,-901.64312,7.65010415,0.624610476,3.512746837,4.137357313,2.436515685,0.410422148
PUPWUU_spec_0_LB_E,Clc1cc2[C@@]3(N[C@@H]([C@H]4[C@@H]3C(=O)N(C4=O)C)c3ccccc3)C(=O)N(c2cc1)C,8,0,-36.48232269,14.72357273,-0.30039,0.01844,-8.174032446,0.501778216,-3.836127115,8.675810662,0.848097764,1.179109347,3.12795043,1.689400272,1.807701856,13.40332639,14.3267791,-1661.32648,-1661.032062,-1661.315762,8.011525965,-0.291651785,4.151588875,3.85993709,1.794387015,0.557293377
PUQNOE_spec_0_LB_E,O=C(OCC)[C@H]1N[C@@H](C=C(c2ccccc2)c2ccccc2)[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1,8,0,-42.4798317,60.94477844,-0.29703,0.0182,-8.082602142,0.49524748,-3.793677331,8.577849622,0.838904173,1.192031262,3.219380734,1.805285171,1.94676286,13.51921129,14.46584011,-1531.235654,-1530.948741,-1531.226872,7.807304408,-0.238970515,4.023137461,3.784166947,1.779695526,0.561893866
PUQYOQ_spec_0_BA_2H,c1(cccc(c1)NC(=O)Nc1ccccn1)SC,2,0,-24.83613586,-94.85775757,-0.27336,0.01425,-7.438508304,0.38776245,-3.525372927,7.826270754,0.794008709,1.25943203,3.863474572,1.533195985,1.977007793,13.2471221,14.49608504,-1140.954509,-1140.682854,-1140.94206,7.392112867,-0.338754719,3.865433793,3.526679074,1.608805888,0.621579028
PURBAI_spec_0_BA_1H,c12c3ccccc3c(c(O)c2C(=O)C(=C(CC)C1=O)CC)c1c2c(c3C(=O)C(=C(C(=O)c3c1O)CC)CC)cccc2,1,0,-17.45146751,104.7741776,-0.28534,-0.06862,-7.764500876,-1.867246268,-4.815873572,5.897254608,1.966392822,0.508545388,3.537482,1.89784102,1.956138298,13.61176713,14.47521554,-1841.353863,-1841.080555,-1841.433287,7.437093311,2.161238234,2.637927539,4.799165772,4.365546774,0.229066381
PUSZUA_spec_0_LB,CC1C(C)OC2=C(C3=C4C=CC=C3O1)C(OP(N(C(C5=CC=CC=C5)C)C(C6=CC=CC=C6)C)O4)=CC=C2,6,0,5.902448654,88.09191132,-0.29747,0.02988,-8.094575158,0.813076632,-3.640749263,8.90765179,0.744026344,1.34403843,3.207407718,1.862532096,1.922382367,13.57645821,14.44145961,-1935.793784,-1935.502166,-1935.773301,7.935334045,-0.557371106,4.246352576,3.688981469,1.60238511,0.624069703
PUTSON_spec_2_BA_PA,[Si](c1ccccc1)(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2-c3c(OP(=O)(Oc12)O)c([Si](c1ccccc1)(c1ccccc1)c1ccccc1)cc1c3cccc1,3,0,25.88909721,136.1741791,-0.28698,-0.00488,-7.809127572,-0.132791632,-3.970959602,7.67633594,1.027086378,0.973627945,3.492855304,2.033451845,2.084697283,13.74737796,14.60377453,-3380.180122,-3379.907003,-3380.198353,7.431950356,0.496091034,3.467929661,3.964020695,2.26553904,0.441396057
PUWDOC_spec_0_LB,[n+]1([O-])ccccc1Cc1ccc(OC)cc1,6,0,-43.94319916,-95.22228241,-0.29092,0.01848,-7.916340488,0.502866672,-3.706736908,8.41920716,0.815985297,1.225512278,3.385642388,1.499863973,2.441869296,13.21379009,14.96094654,-708.363826,-708.075916,-708.346025,7.834434174,-0.484390131,4.159412153,3.675022021,1.623521108,0.615945179
PUYSIO_spec_0_LB_E,O=C(NCC)[C@@H]1NC(=O)C[C@H]1c1ccc(c2ccccc2)cc1,8,0,-13.9553442,-9.647787094,-0.30031,0.01906,-8.171855534,0.518649284,-3.826603125,8.690504818,0.842464954,1.186992997,3.130127342,1.661563995,1.783870476,13.37549011,14.30294772,-996.111263,-995.816445,-996.097529,8.022410525,-0.373721368,4.198065946,3.824344579,1.741946368,0.574070487
PUYWIP_spec_0_BA_2H,S=C(Nc1c(cccc1C)C)NC(=O)c1ccccc1,2,0,-29.75214005,-49.09029388,-0.29737,-0.01082,-8.091854018,-0.294427348,-4.193140683,7.79742667,1.12745073,0.886956718,3.210128858,1.607439316,2.875241394,13.32136543,15.39431864,-1202.3338,-1202.038222,-1202.349653,8.043091189,0.431382324,3.805854433,4.237236757,2.358757495,0.423952018
PYRDNO21_spec_0_LB,c1ccc[n+]([O-])c1,6,0,48.80638504,-130.90448,-0.29682,0.01306,-8.076887748,0.355380884,-3.860753432,8.432268632,0.883831962,1.131436792,3.225095128,1.210087227,2.343617165,12.92401334,14.86269441,-323.45545,-323.153973,-323.421272,8.203611238,-0.930031229,4.566821233,3.636790004,1.448079622,0.690569762
QABCEE_spec_0_BA_2H,c1(cc(c(cc1)Cl)C(F)(F)F)NC(=O)Nc1c(cc(cc1)Oc1ccnc(c1)C(=O)NC)F,2,0,-67.6579895,-24.44445229,-0.30829,0.00646,-8.389002506,0.175785644,-4.106608431,8.56478815,0.984509629,1.015734098,2.91298037,1.710016998,1.802411975,13.42394311,14.32148922,-2113.693753,-2113.390305,-2113.690663,8.257244907,-0.084083226,4.170664067,4.086580841,2.002096393,0.499476451
QADREU_spec_1_BA_2H,Fc1ccc(C(=O)NC(=S)Nc2ccc(cc2)NC(=O)c2ccc(F)cc2)cc1,2,0,-63.07236099,-26.91817856,-0.28452,-0.01949,-7.742187528,-0.530350186,-4.136268857,7.211837342,1.186155431,0.843059834,3.559795348,1.692280584,3.446077598,13.4062067,15.96515484,-1721.970402,-1721.667322,-1721.995912,8.247231112,0.694162814,3.776534149,4.470696963,2.646226745,0.377896566
QAGDUA_spec_1_LB_C,[C@H](C)(C(C)(C)C)N1[C]N(c2c(C)cc(cc2C)C)N=C1C,7,0,40.0750885,31.35153389,-0.43125,-0.10624,-11.73491625,-2.890939136,-7.312927693,8.843977114,3.023465052,0.33074634,-0.432933374,2.157469124,1.682181803,13.87139524,14.20125905,-866.887389,-866.462083,-867.003785,11.57317169,3.167298114,4.202936787,7.370234901,6.462191231,0.154746272
QAHPIC_spec_0_BA_2H,O=C(c1ccc(cc1)OC)NCCNC(=O)Nc1ccccc1,2,0,-20.07610321,-22.54839325,-0.29266,0.02862,-7.963688324,0.778790268,-3.592449028,8.742478592,0.738102466,1.354825442,3.338294552,1.649106725,1.857641966,13.36303284,14.37671921,-1049.265208,-1048.974114,-1049.240192,7.921075272,-0.680720382,4.300897827,3.620177445,1.523598706,0.656340804
QAJROK_spec_1_BA_2H,N(C(=S)Nc1ccccc1)c1ccccc1,2,0,-37.58735657,-132.1115875,-0.29191,0.01219,-7.943279774,0.331706966,-3.805786404,8.27498674,0.875168179,1.142637523,3.358703102,1.499722809,2.202245604,13.21364892,14.72132285,-1010.330282,-1010.040997,-1010.323145,7.871849849,-0.194207762,4.033028805,3.838821044,1.826982612,0.547350584
QAJXII_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)N[C@@H](C1CCCCC1)C,2,0,44.67526245,-4.263338566,-0.28983,0.00435,-7.886680062,0.11836959,-3.884155236,8.005049652,0.942321569,1.061208862,3.415302814,1.63137386,2.8693579,13.34529998,15.38843515,-3682.281769,-3681.994116,-3682.283566,7.827440844,0.048898886,3.889270979,3.938169865,1.993841772,0.501544312
QAJXOO_spec_0_BA_2H,Brc1ccc(nc1)NC(=S)N[C@H](C1CCCCC1)C,2,0,44.67525101,-4.262828827,-0.28984,0.00435,-7.886952176,0.11836959,-3.884291293,8.005321766,0.942355554,1.061170591,3.4150307,1.631374822,2.868828153,13.34530094,15.3879054,-3682.281771,-3681.994113,-3682.283567,7.827576901,0.048871674,3.889352613,3.938224288,1.99385503,0.501540977
QAKKIZ_spec_0_BA_2H,S1(=O)(=O)[C@H](CCC1)C1(CCCCC1)NC(=O)N[C@H](C)c1ccccc1,2,0,45.10273361,52.69314957,-0.3225,0.04627,-8.7756765,1.259071478,-3.758302511,10.03474798,0.703796338,1.420865591,2.526306376,1.744025188,1.860393068,13.4579513,14.37947031,-1474.375162,-1474.058727,-1474.333626,8.610639359,-1.13025271,4.870446035,3.740193324,1.436115502,0.696322823
QANYIO_spec_0_BA_2H,c1(ccc(cc1)C(=O)NC(=O)Nc1nnc(c2ccc(cc2)C(F)(F)F)s1)C,2,0,-62.88896942,-83.90193176,-0.3094,-0.02066,-8.41920716,-0.562187524,-4.490697342,7.857019636,1.283334111,0.779220307,2.882775716,1.666529159,1.743493261,13.38045527,14.26257051,-1761.066255,-1760.76304,-1761.090005,8.250904651,0.64627075,3.802316951,4.448587701,2.602351775,0.384267803
QAPCUI_spec_0_BB,CC(C)c1c(N=P(C(C)C)(C(C)C)C2=C(NCCN(CC)CC)CCC2)c(C(C)C)ccc1,4,0,67.07316589,114.5474243,-0.25285,0.07128,-6.88040249,1.939628592,-2.470386949,8.820031082,0.345963162,2.890481158,4.421580386,1.935652771,2.15537595,13.64957889,14.6744532,-1642.135523,-1641.897868,-1642.065337,6.466925267,-1.90985932,4.188392294,2.278532973,0.619773907,1.613491612
QAPZIR_spec_0_BB,ClC1=C(C(N(c2ccc(F)cc2)C1=O)=O)N=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-63.24432755,29.8228569,-0.28071,-0.01427,-7.638512094,-0.388306678,-4.013409386,7.250205416,1.110827485,0.900229796,3.663470782,1.761162845,2.044337924,13.47508896,14.56341517,-2239.856917,-2239.589433,-2239.883034,7.278614118,0.710680134,3.283966992,3.994647126,2.429562431,0.41159675
QAQBEQ_spec_0_BB,Clc1ccc(P(c2ccc(Cl)cc2)(c3ccc(Cl)cc3)=NC4=C(C(N(c5ccc(F)cc5)C4=O)=O)Cl)cc1,4,0,-64.08573151,28.95403099,-0.2898,-0.02397,-7.88586372,-0.652257258,-4.269060489,7.233606462,1.259736589,0.793816746,3.416119156,1.766156319,1.987664084,13.48008243,14.50674133,-3618.689139,-3618.413113,-3618.725304,7.511053896,0.984100281,3.263476808,4.247577089,2.764216231,0.361766199
QAQQUU_spec_2_BB,O1[C@]2(C[N@@]3CC[C@H]2C[C@@H]3[C@@H]1c1ccnc2c1cc(O)cc2)CC,4,0,28.52633858,39.90515518,-0.29424,0.00459,-8.006682336,0.124900326,-3.940891005,8.131582662,0.954956898,1.04716768,3.29530054,1.684693987,2.177146478,13.3986201,14.69622372,-997.250797,-996.955341,-997.250594,8.039771398,-0.005523914,4.022647656,4.017123742,2.005803707,0.498553272
QARJAV_spec_2_LB_C,c1cccc(c1)N1[C]N2[C@H](CCC2=N1)Cc1ccccc1,7,0,-47.77890015,-21.3038044,-0.42597,-0.12977,-11.59124006,-3.531223378,-7.561231718,8.06001668,3.546656748,0.281955676,-0.289257182,2.216489677,1.583958222,13.93041579,14.10303547,-860.801807,-860.377276,-860.938616,11.55208285,3.722764423,3.914659215,7.637423638,7.450232142,0.134224005
QASTIO_spec_0_LB,CC1=CC(C=CC=C2)=C2C3=C1OP(N4CCOCC4)OC5=C(C)C=C6C(C=CC=C6)=C35,6,0,-23.2907486,50.43048859,-0.27853,0.00639,-7.579191242,0.173880846,-3.702655198,7.753072088,0.884143431,1.131038206,3.722791634,1.765115706,1.886883184,13.47904182,14.40596043,-1627.1185,-1626.848788,-1627.120623,7.339241117,0.057769802,3.640735657,3.69850546,1.878595965,0.532312439
QAVJOP_spec_0_BA_2H,S=C(Nc1c(cccc1C(C)C)C(C)C)NC(=O)c1ccc(cc1)C(C)(C)C,2,0,16.11668015,58.93313217,-0.29406,-0.00754,-8.001784284,-0.205173956,-4.10347912,7.796610328,1.079862926,0.926043459,3.300198592,1.807881961,2.946589483,13.52180808,15.46566673,-1516.868313,-1516.578611,-1516.884829,7.883197003,0.449423482,3.71688676,4.166310242,2.335037648,0.42825862
QAVJUV_spec_0_BA_2H,N(C(=S)NC(=O)c1c(cc(cc1C)C)C)c1c(C(C)C)cccc1C(C)C,2,0,16.57572937,50.15096664,-0.29704,0.00481,-8.082874256,0.130886834,-3.975993711,8.21376109,0.962319564,1.039155845,3.21910862,1.783330169,2.812614843,13.49725628,15.33169209,-1477.555233,-1477.263324,-1477.560004,7.943252563,0.129825589,3.906713487,4.036539076,2.085339476,0.479538229
QAVXIW_spec_1_BA_2H,O=c1n(c2ccccc2)n(C)c(C)c1NC(NC(c3ccc([N+]([O-])=O)cc3)=O)=S,2,0,-53.58002472,-34.57962799,-0.29333,-0.0549,-7.981919962,-1.49390586,-4.737912911,6.488014102,1.729945281,0.578052966,3.320062914,1.708528863,1.863795931,13.42245498,14.38287318,-1707.085555,-1706.800817,-1707.140748,7.748119613,1.5018788,3.123120407,4.624999207,3.424558595,0.292008436
QAXKIM_spec_0_BB,O([C@@H]([C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)c1c2ccccc2ncc1)C(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C,4,0,41.35214615,119.2462463,-0.26415,0.00061,-7.18789131,0.016598954,-3.585646178,7.204490264,0.892280928,1.120723271,4.114091566,1.939539828,2.180079198,13.65346594,14.69915644,-1862.507494,-1862.257494,-1862.516898,6.80285,0.255896006,3.273476997,3.529373003,1.902636524,0.525586462
QAXSUD_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(C(=O)C)cc1,2,0,32.18875122,-25.70910645,-0.34532,-0.02048,-9.396640648,-0.557289472,-4.97696506,8.839351176,1.401131187,0.713709044,1.905342228,1.665728034,1.744807797,13.37965415,14.26388504,-1392.333304,-1391.991606,-1392.356648,9.298080957,0.635222922,4.331429018,4.966651939,2.847516534,0.351183211
QAXZAR_spec_0_BA_1H,c1(c2c(c(cc3ccccc23)P(=O)(c2ccccc2)c2ccccc2)O)c(c(cc2ccccc12)P(=O)(c1ccccc1)c1ccccc1)O,1,0,-16.38063622,111.3901672,-0.26913,0.00369,-7.323404082,0.100410066,-3.611497008,7.423814148,0.878450779,1.138367708,3.978578794,1.93150458,2.006892554,13.64543069,14.5259698,-2679.74676,-2679.491077,-2679.752755,6.957492386,0.163132343,3.397180022,3.560312365,1.865639156,0.536009333
QAYRAM_spec_0_BA_2H,S=C(NC(=O)OCC(C)C)NCCCNC(=S)NC(=O)OCC(C)C,2,0,52.71854782,-0.616880238,-0.29591,0.02876,-8.052125374,0.782599864,-3.634762755,8.834725238,0.747702952,1.337429519,3.249857502,1.747157254,3.104210059,13.46108337,15.6232873,-1904.956055,-1904.655656,-1904.932084,8.174277349,-0.652284469,4.413280909,3.76099644,1.602559922,0.624001628
QAYVIY_spec_0_BA_2H,O=C(Nc1ccccc1)Nc2c([N+]([O-])=O)cccc2,2,0,-24.08716774,-126.9364853,-0.29968,-0.04408,-8.154712352,-1.199478512,-4.677095432,6.95523384,1.572572697,0.63590065,3.147270524,1.570594726,1.738676542,13.28452084,14.25775379,-891.905786,-891.609193,-891.949318,8.07071076,1.184566665,3.443072048,4.627638712,3.109873938,0.321556442
QAYVUK_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1c(cccc1)C(F)(F)F,2,0,-60.79403687,-107.166069,-0.29831,0.02066,-8.117432734,0.562187524,-3.777622605,8.679620258,0.822065489,1.216448097,3.184550142,1.534348258,1.744106862,13.24827437,14.26318411,-1024.484366,-1024.188369,-1024.466283,8.054492766,-0.492063746,4.273278256,3.78121451,1.672905708,0.597762322
QAYWAR_spec_0_BA_2H,O=C(Nc1ccccc1C(F)(F)F)Nc1c(cccc1)C(F)(F)F,2,0,-67.60340118,-103.0737152,-0.31139,0.01443,-8.473357846,0.392660502,-4.040348672,8.866018348,0.920617167,1.086227843,2.82862503,1.567857935,1.719724089,13.28178405,14.23880133,-1361.587289,-1361.278806,-1361.56218,8.394254306,-0.683251043,4.538752674,3.855501632,1.637552638,0.610667393
QAYWOF_spec_0_BA_2H,O=C(Nc1ccccc1)Nc1c(C#N)cccc1,2,0,-42.24927902,-123.6071014,-0.30013,-0.00112,-8.166957482,-0.030476768,-4.098717125,8.136480714,1.032355552,0.968658519,3.135025394,1.522500367,1.723796175,13.23642648,14.24287342,-779.625665,-779.327978,-779.62859,8.100480032,0.079593345,4.010443343,4.090036688,2.085604842,0.479477214
QAYYEX_spec_0_BA_2H,Clc1ccc(NC(=O)Nc2ccccc2)cc1,2,0,-42.07715225,-133.0663147,-0.29218,0.03333,-7.950626852,0.906955962,-3.521835445,8.857582814,0.700152918,1.42825942,3.351356024,1.484747707,1.701512298,13.19867382,14.22058954,-1146.991927,-1146.701509,-1146.961176,7.902680365,-0.836777761,4.369729063,3.532951302,1.428205813,0.700179197
QAYYOH_spec_0_BA_2H,O=C(Nc1ccc(cc1)C#N)Nc1ccc(C#N)cc1,2,0,-40.85748291,-125.1263885,-0.31755,-0.01233,-8.64098007,-0.335516562,-4.488248316,8.305463508,1.212718166,0.824593898,2.661002806,1.537213192,1.68248559,13.25113931,14.20156284,-871.863538,-871.548512,-871.877091,8.572298496,0.368796104,4.101751196,4.4705473,2.436251275,0.410466691
QAZXEU_spec_0_BA_2H,c1ccccc1CNC(=O)NC(=O)C(=C)C,2,0,5.918739319,-92.46933746,-0.32337,0.00938,-8.799350418,0.255242932,-4.272053743,9.05459335,1.007800267,0.992260107,2.502632458,1.527995004,1.66007805,13.24192112,14.1791553,-725.7241,-725.401289,-725.714793,8.784139245,-0.2532565,4.518697873,4.265441373,2.013189487,0.496724231
QAZXIY_spec_0_BA_2H,c1(ccccc1)NC(=O)NC(=O)C(=C)C,2,0,11.40708447,-113.7710724,-0.29939,0.00161,-8.146821046,0.043810354,-4.051505346,8.1906314,1.002040915,0.997963242,3.15516183,1.487883182,1.720251911,13.2018093,14.23932916,-686.410043,-686.11203,-686.409377,8.109350948,-0.018122792,4.06373687,4.045614078,2.013786053,0.496577081
QAZXOE_spec_0_BA_2H,c1(ccccc1)NC(=O)NCCOC(=O)C(=C)C,2,0,25.80531502,-57.46091843,-0.29543,0.01085,-8.039063902,0.29524369,-3.871910106,8.334307592,0.899396123,1.111857139,3.262918974,1.573849267,1.798249928,13.28777538,14.31732717,-840.261479,-839.967126,-840.248654,8.009757224,-0.348986205,4.179371715,3.83038551,1.755270188,0.569712861
QECSIC_spec_0_BA_2H,c1c(ccc(c1)C(=O)NC(=S)Nc1c(cccc1C)C)C(C)(C)C,2,0,4.611838818,18.19793892,-0.29538,-0.00789,-8.037703332,-0.214697946,-4.126200639,7.823005386,1.088170778,0.9189734,3.264279544,1.718218372,2.929763891,13.43214449,15.44884114,-1359.603179,-1359.31037,-1359.619086,7.967742823,0.43285174,3.767445541,4.200297281,2.341440249,0.427087559
QEDDIP_spec_0_LB,[C@@]12(C[C@@]31C(=O)C=C(C[C@@H]3CC2=O)C)c1cc[n+](cc1)[O-],6,0,-37.20652771,-18.04205704,-0.28398,-0.00904,-7.727493372,-0.245991056,-3.986742214,7.481502316,1.062227398,0.941418007,3.574489504,1.592965664,2.468627083,13.30689178,14.98770433,-899.109804,-898.830176,-899.12408,7.609069359,0.388469946,3.610299706,3.998769653,2.214519574,0.451565212
QEDZAC_spec_1_LA,Brc1ccccc1C[N@@+]23C[C@H](C=C)[C@H](C[C@@H]3[C@@H](O)c4c5ccccc5ncc4)CC2,5,1,32.79283905,81.46502686,-0.40645,-0.10106,-11.06007353,-2.749984084,-6.905028807,8.310089446,2.868767126,0.348581797,0.241909346,1.865684253,1.768924856,13.57961037,14.2880021,-3766.372071,-3765.969783,-3766.478357,10.94681968,2.89219086,4.027314411,6.919505272,5.944352528,0.1682269
QEGLOD_spec_0_BA_2H,N(C(=S)Nc1ccc(cc1)C)CCc1ncccc1,2,0,-19.47516823,-46.38933182,-0.2753,0.01568,-7.49129842,0.426674752,-3.532311834,7.917973172,0.787905353,1.269187976,3.810684456,1.588717528,2.698371043,13.30264364,15.21744829,-1144.331597,-1144.05723,-1144.318212,7.465910184,-0.364224589,3.915067386,3.550842797,1.610251284,0.621021085
QEGLUJ_spec_0_BA_2H,c1ccccc1NC(=S)NCCc1ncccc1,2,0,-23.39038086,-67.69953156,-0.27776,0.01475,-7.558238464,0.40136815,-3.578435157,7.959606614,0.804386372,1.243183668,3.743744412,1.554758047,2.919748422,13.26868416,15.43882567,-1105.011995,-1104.734155,-1104.999331,7.560415376,-0.344605169,3.952510273,3.607905103,1.64667241,0.607285331
QEGMAQ_spec_0_BA_2H,C(Cc1ncccc1)NC(=S)Nc1ccc(cc1)Br,2,0,-23.37031364,-67.73997498,-0.28265,0.01151,-7.69130221,0.313203214,-3.689049498,8.004505424,0.850089136,1.17634723,3.610680666,1.557199485,2.741244787,13.2711256,15.26032203,-3678.626672,-3678.34496,-3678.617672,7.665777917,-0.2449026,3.955340258,3.710437658,1.74034934,0.574597282
QEGMEU_spec_0_BA_2H,S=C(NCCc1ncccc1)Nc1ccc(OC)cc1,2,0,-18.91232872,-43.01418686,-0.27877,0.02222,-7.585721978,0.604637308,-3.490542335,8.190359286,0.743794342,1.344457659,3.716260898,1.5963686,2.373287977,13.31029471,14.89236522,-1219.547441,-1219.270084,-1219.528238,7.54727227,-0.522540514,4.034906392,3.512365878,1.528748484,0.654129839
QEGMIY_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)NCCc2ccccn2,2,0,-24.25981331,-67.99415588,-0.29406,-0.03231,-8.001784284,-0.879200334,-4.440492309,7.12258395,1.3841867,0.722445895,3.300198592,1.606680968,2.789812898,13.32060708,15.30889014,-1309.535822,-1309.243007,-1309.568275,7.967906091,0.883091564,3.542407263,4.425498828,2.764368749,0.36174624
QEHDUC_spec_0_BA_2H,O=C(NC1=NCCS1)Nc2ccccc2,2,0,11.11241817,-123.9544983,-0.29559,0.03746,-8.043417726,1.019339044,-3.512039341,9.06275677,0.680500462,1.469506718,3.25856515,1.459975969,1.731127821,13.17390208,14.25020507,-1025.425915,-1025.132614,-1025.368833,7.981130831,-1.553281135,4.767205983,3.213924848,1.083371787,0.923044159
QEHWIL_spec_0_BB,c1(P(CP(c2ccccc2)(c3ccccc3)=N[C@@]45C[C@@H]6C[C@H](C5)C[C@@H](C6)C4)(c7ccccc7)=NC89C[C@H]%10C[C@H](C[C@H](C%10)C9)C8)ccccc1,4,0,65.23355103,125.1935349,-0.27576,0.02805,-7.503815664,0.76327977,-3.370267947,8.267095434,0.686982878,1.455640354,3.798167212,2.014305913,2.180813814,13.72823203,14.69989106,-2538.462781,-2538.202494,-2538.441915,7.082773672,-0.567793072,3.825283372,3.2574903,1.386987841,0.720986854
QEJFAP_spec_0_LB_E,O=C(Nc1cccc2cccnc12)[C@H]1NC(=O)C[C@H]1c1ccc(cc1)C,8,0,-37.25908279,16.62513161,-0.29517,-0.01018,-8.031988938,-0.277012052,-4.154500495,7.754976886,1.112825648,0.898613364,3.269993938,1.693505152,1.850136419,13.40743127,14.36921367,-1126.477534,-1126.189465,-1126.492113,7.838760786,0.396715001,3.721022893,4.117737894,2.278374233,0.438909458
QEKGEV_spec_0_LB_E,S1(=O)(=O)c2c(cccc2)[C@H]2[C@@H]1[C@@H](N[C@@H]2C(=O)OC)c1ccc(Cl)cc1,8,0,-39.27542877,-13.67630672,-0.31947,0.01196,-8.693225958,0.325448344,-4.183888807,9.018674302,0.970482189,1.030415614,2.608756918,1.655037918,1.731166826,13.36896403,14.25024407,-1909.655324,-1909.338899,-1909.648548,8.610367245,-0.184384446,4.397375846,4.212991399,2.018169148,0.495498606
QEMFEU_spec_1_BA_2H,O=C(Nc1sc2c(n1)c(Cl)ccc2)NCCC,2,0,12.827981,-100.3728714,-0.2965,0.02474,-8.0681801,0.673210036,-3.697485032,8.741390136,0.781992072,1.278785344,3.233802776,1.50500255,1.690806737,13.21892866,14.20988398,-1524.364547,-1524.07211,-1524.344433,7.957620182,-0.5473301,4.252475141,3.705145041,1.614130515,0.619528589
QENHAT_spec_0_BB,c12cc(ccc2nccc1[C@@H]([C@H]1C[C@@H]2CC[N@]1C[C@]2(O)[C@@H](F)C)OC(=O)C)OC,4,0,34.15055084,58.96076584,-0.29702,0.00162,-8.082330028,0.044082468,-4.01912378,8.126412496,0.993879893,1.006157794,3.219652848,1.774278518,2.196535132,13.48820463,14.71561238,-1364.939574,-1364.643046,-1364.943885,8.068942019,0.117308345,3.975816837,4.093125182,2.106947383,0.474620301
QERXUG_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC(C)(C)C)C(F)(F)F,2,0,40.68245697,-102.4794922,-0.36367,0.05973,-9.895969838,1.625336922,-4.135316458,11.52130676,0.74213987,1.347454894,1.406013038,1.542924625,1.554007093,13.25685074,14.07308434,-1268.289036,-1267.92632,-1268.2028,9.870010162,-2.34660229,6.108306226,3.761703936,1.158292985,0.863339425
QESRAK_spec_0_BA_2H,S=C(N[C@H]1c2c(C=Cc3c1cccc3)cccc2)NC(=O)c1ccccc1,2,0,-64.3922348,18.71358109,-0.28971,-0.00606,-7.883414694,-0.164901084,-4.024157889,7.71851361,1.049026246,0.953264996,3.418568182,1.690671128,1.82080501,13.40459724,14.33988226,-1470.268031,-1469.985712,-1470.279535,7.682295237,0.313039946,3.684627646,3.997667591,2.16865145,0.461116054
QESREO_spec_0_BA_2H,S=C(N[C@@H]1c2c(C=Cc3c1cccc3)cccc2)NC(=O)c1occc1,2,0,-54.08769226,-20.97173882,-0.28912,-0.00766,-7.867359968,-0.208439324,-4.037899646,7.658920644,1.064421105,0.939477802,3.434622908,1.664070245,1.801814186,13.37799636,14.32089143,-1468.056714,-1467.77489,-1468.069359,7.668825594,0.344088153,3.66236872,4.006456873,2.191436459,0.456321695
QESRIS_spec_0_BA_2H,N([C@H]1c2c(C=Cc3c1cccc3)cccc2)C(=S)NC(=O)C1CCCCC1,2,0,5.191194057,23.2828331,-0.28959,0.00269,-7.880149326,0.073198666,-3.90347533,7.953347992,0.957906008,1.04394376,3.42183355,1.739956853,1.858642947,13.45388297,14.37772019,-1473.91584,-1473.633399,-1473.920657,7.685615027,0.131077314,3.777268857,3.908346171,2.021986039,0.494563256
QEWHUY_spec_0_BA_2H,Clc1c(cccc1)C(=O)NC(=S)NCCO,2,0,14.70004368,-119.3281403,-0.29886,-0.00126,-8.132399004,-0.034286364,-4.083342684,8.09811264,1.029479844,0.971364331,3.169583872,1.487664644,3.083180461,13.20159076,15.60225771,-1506.105928,-1505.803174,-1506.111085,8.238360196,0.14032919,4.049015503,4.189344693,2.167268678,0.461410258
QEWNIR_spec_1_LA,O[C@H](c1ccnc2c1cc(OC)cc2)[C@H]3[N@+]4(CC[C@H]([C@@H](C=C)C4)C3)Cc(c5)ccc6c5c7cc(C[N@@+]89C[C@H](C=C)[C@H](C[C@H]9[C@@H](c%10c%11cc(OC)ccc%11ncc%10)O)CC8)ccc7cc6,5,2,75.41377258,129.5401611,-0.43421,-0.17517,-11.81546199,-4.766620938,-8.291041466,7.048841056,4.876075942,0.205082942,-0.513479118,2.185613012,2.088015605,13.89953913,14.60709285,-2689.578225,-2689.15222,-2689.764074,11.59219246,5.057211478,3.267490489,8.324701968,10.60456994,0.094298968
QEXPIT_spec_0_BA_2H,S=C(NC(=O)COc1ccc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1Cl,2,0,-50.47344208,-129.7429047,-0.30885,0.0012,-8.40424089,0.03265368,-4.185793605,8.43689457,1.038348172,0.963068099,2.897741986,1.581390894,2.452433964,13.29531701,14.97151121,-3536.267215,-3535.951815,-3536.273022,8.58247556,0.1580166,4.21222948,4.37024608,2.267095239,0.44109307
QEYCED_spec_0_LB_E,N1[C@@H]([C@@H](C[C@@]1(C(=O)OC)CCC(=O)OC)S(=O)(=O)C=C)c1ccccc1,8,0,9.358566284,1.247298837,-0.32574,0.02131,-8.863841436,0.579874934,-4.141983251,9.44371637,0.908330184,1.100921249,2.43814144,1.722550121,1.875899871,13.43647624,14.39497712,-1604.12338,-1603.804705,-1604.104567,8.671592895,-0.511928068,4.591760482,4.079832413,1.812489195,0.551727427
QICFOZ_spec_0_LB_E,C1[C@H]([C@@]2(CCC(=O)O2)[C@H]2[C@H]([C@@H](c3ccc(cc3)Cl)N[C@H]2C(=O)OC)C1=O)Sc1ccccc1,8,0,-15.65254974,74.69326782,-0.2911,0.02421,-7.92123854,0.658787994,-3.631225273,8.580026534,0.768400711,1.301404313,3.380744336,1.773875041,2.153955584,13.48780116,14.67303283,-2256.501549,-2256.216432,-2256.485809,7.758432734,-0.428307436,4.093370085,3.665062649,1.640785458,0.609464202
QIFGAN_spec_0_BA_2H,S(=O)(=O)(NCCC(C)C)NCCC(C)C,2,0,53.05989456,-3.154412508,-0.35049,0.08421,-9.537323586,2.291471994,-3.622925796,11.82879558,0.554815206,1.802401932,1.76465929,1.649016227,1.69921151,13.36294234,14.21828876,-1053.736712,-1053.385227,-1053.660308,9.564398929,-2.079059806,5.821729367,3.742669562,1.203042478,0.831225845
QILMOQ_spec_0_LB_E,Clc1ccc(cc1)[C@@H]1N[C@@]([C@H]2[C@@H]1C(=O)N(CC)C2=O)(C(=O)OC)Cc1c[nH]c2c1cccc2,8,0,-23.61906624,64.51948547,-0.28466,0.03351,-7.745997124,0.911854014,-3.417071555,8.657851138,0.674323099,1.482968628,3.555985752,1.775256138,1.900170762,13.48918225,14.41924801,-1892.610826,-1892.331602,-1892.581474,7.598075954,-0.798709013,4.198392483,3.39968347,1.376461079,0.726500745
QIQMUY_spec_0_BB,C1[C@@H]([C@@H](c2ccnc3ccc(cc23)OC)O)[N@@]2C[C@H]([C@@H](O)CO)[C@H]1CC2,4,0,36.88789749,53.27064896,-0.29232,0.00478,-7.954436448,0.130070492,-3.912182978,8.08450694,0.946574464,1.056440922,3.347546428,1.742675459,1.865036818,13.45660157,14.38411406,-1188.227987,-1187.939099,-1188.228266,7.861046923,0.007591981,3.926727471,3.934319452,1.970963055,0.507366182
QIRJEG_spec_0_BA_2H,N(C(C)(C)C)C(=O)Nc1ncccn1,2,0,38.14565277,-82.10245514,-0.32504,0.00841,-8.844793456,0.228847874,-4.307972791,9.07364133,1.022667135,0.977835276,2.45718942,1.519961249,1.719645038,13.23388736,14.23872228,-645.70192,-645.377653,-645.69304,8.823759044,-0.241637232,4.532698138,4.291060906,2.031152653,0.492331287
QITNOW_spec_0_BB,CC(C)(C)P(C(C)(C)C)/N=C1P(C(C)(C)C)(C(C)(C)C)=NC2=C/1c3c(C2)cccc3,4,0,53.28255463,96.14576721,-0.24068,0.0137,-6.549239752,0.37279618,-3.088221786,6.922035932,0.688895138,1.451599735,4.752743124,1.871861634,2.197430842,13.58578775,14.71650809,-1808.373314,-1808.147268,-1808.378039,6.151028124,0.128573865,3.01122713,3.139800995,1.636932364,0.61089879
QIVCEG_spec_0_LB_E,O(C(=O)C1([C@@]2(N[C@@H](C=C)C1)C(=O)N(Cc1ccccc1)c1c2cc(cc1)Cl)C(=O)OC)C,8,0,-27.34148788,39.64307785,-0.29426,0.02166,-8.007226564,0.589398924,-3.70891382,8.596625488,0.800083809,1.249869063,3.294756312,1.760582366,1.886975517,13.47450848,14.40605276,-1874.327308,-1874.042682,-1874.314961,7.745071936,-0.335979156,4.040525546,3.70454639,1.698252344,0.588840642
QIWWOK_spec_0_LB_E,N1[C@@H]([C@H](C([C@@H]1c1ccc(cc1)Cl)(C(=O)OCC)C(=O)OCC)c1ccccc1)C(=O)OC,8,0,-10.85072422,71.8585968,-0.31769,0.03653,-8.644789666,0.994032442,-3.825378612,9.638822108,0.759092831,1.317361934,2.65719321,1.783470274,1.842141829,13.49739639,14.36121908,-1896.64387,-1896.331877,-1896.614423,8.48976632,-0.801294096,4.645530208,3.844236112,1.590577461,0.628702483
QIYMEQ_spec_0_BA_2H,O=S(c1c(NC2CCCCC2)ccc([N+]([O-])=O)c1)(NC(NCCCCC)=O)=O,2,0,46.82918549,31.32583809,-0.30732,-0.01759,-8.362607448,-0.478648526,-4.420627987,7.883958922,1.23934891,0.806875281,2.939375428,1.784610554,1.967888744,13.49853667,14.48696599,-1696.14508,-1695.847597,-1696.164313,8.094928906,0.523356856,3.785786025,4.309142881,2.452424972,0.407759671
QIYWED_spec_0_LB,O=N(=O)c1cc2ccccc2[n+](c1)[O-],6,0,28.26868057,-136.365448,-0.30643,-0.05364,-8.338389302,-1.459619496,-4.899004399,6.878769806,1.744515719,0.573224987,2.963593574,1.448899001,1.977091512,13.16282512,14.49616876,-681.613186,-681.309777,-681.665283,8.256183663,1.417632306,3.419275678,4.836907984,3.421145448,0.292299762
QIZTIF_spec_0_BA_2H,S=C(N[C@@H](c1ccccc1)CO)Nc1ccc2ccccc2c1c1c2ccccc2ccc1N(C)C,2,0,-17.28534126,88.34635162,-0.27933,-0.00382,-7.600960362,-0.103947548,-3.852453955,7.497012814,0.989821002,1.010283675,3.701022514,1.838316187,1.973180414,13.5522423,14.49225766,-1836.509081,-1836.239679,-1836.522956,7.330805583,0.377558175,3.476623704,3.854181879,2.136371264,0.468083435
QOMRIV_spec_0_BA_2H,N(c1ccc(F)cc1)C(=S)NC(=O)c1ccccc1,2,0,-46.6762886,-120.3980026,-0.29708,-0.01901,-8.083962712,-0.517288714,-4.300625713,7.566673998,1.222160591,0.818223078,3.218020164,1.546789746,3.117697005,13.26071586,15.63677425,-1222.946623,-1222.640376,-1222.970391,8.333409616,0.646760555,3.84332453,4.490085086,2.62284175,0.381265854
QONBEB_spec_0_LB,P(=O)(n1c(nc2c1cccc2)C)(n1c2ccccc2nc1C)n1c(nc2c1cccc2)C,6,0,-53.94860077,28.03676987,-0.31622,0.02251,-8.604788908,0.612528614,-3.996130147,9.217317522,0.866252905,1.154397284,2.697193968,1.752378281,1.809271429,13.4663044,14.32834867,-1672.470434,-1672.155443,-1672.455564,8.571346098,-0.404633518,4.487989808,4.08335629,1.857602101,0.538328418
QONSET_spec_0_BA_2H,O=C(NCN(C)[N+]([O-])=O)NCN(C)[N+]([O-])=O,2,0,35.0189209,-103.9409866,-0.36196,0.01034,-9.849438344,0.281365876,-4.784036234,10.13080422,1.129574819,0.885288857,1.452544532,1.497361962,1.541302155,13.21128808,14.0603794,-902.274256,-901.912022,-902.257262,9.856894268,-0.462430532,5.1596624,4.697231868,2.138123148,0.467699908
QORQOE_spec_0_BA_2H,S=C(NC(=O)C(c1ccccc1)c1ccccc1)Nc1cccc2c1cccc2,2,0,-62.23806381,21.79323006,-0.28184,-0.0042,-7.669260976,-0.11428788,-3.891774428,7.554973096,1.002380022,0.997625629,3.6327219,1.72569144,1.890436273,13.43961755,14.40951352,-1547.692849,-1547.416198,-1547.70454,7.528061021,0.318128477,3.604966272,3.923094749,2.1346486,0.468461179
QQQDDP01_spec_0_BA_2H,N(C(=S)NCc1ccccc1)Cc1ccccc1,2,0,-19.71754456,-40.57578278,-0.28153,0.0324,-7.660825442,0.88164936,-3.389588041,8.542474802,0.672481181,1.48703046,3.641157434,1.561458721,3.429343174,13.27538484,15.94842042,-1088.967625,-1088.683074,-1088.938245,7.743031081,-0.799470932,4.271251007,3.471780075,1.410975013,0.708729773
QQQDVM03_spec_0_BA_2H,c1(ccc(cc1)OCCC(C)C)NC(=S)Nc1ccc(cc1)OCCC(C)C,2,0,18.63112259,54.60448837,-0.27207,0.03286,-7.403405598,0.894166604,-3.254619497,8.297572202,0.63829201,1.566681057,3.898577278,1.795262239,1.896879617,13.50918835,14.41595686,-1553.931644,-1553.663399,-1553.907447,7.299321993,-0.658434246,3.978878119,3.320443874,1.385484449,0.721769198
QUBBOG_spec_0_LB_E,c1(ccccc1[C@@H]1[C@H](C[C@H](C(=O)OC)N1)/C=C/C(=O)OC)Br,8,0,-0.295324415,-21.84488869,-0.30957,0.01943,-8.423833098,0.528717502,-3.947557798,8.9525506,0.870322507,1.148999356,2.878149778,1.634042586,1.848281411,13.3479687,14.36735866,-3550.461046,-3550.156677,-3550.445921,8.282306607,-0.411572425,4.346939516,3.935367091,1.78138137,0.561362107
QUCQUB_spec_1_BA_2H,N([C@H](c1c2ccccc2ccc1)C)C(=S)N[C@H](c1c2c(cccc2)ccc1)C,2,0,-45.73522568,49.1661644,-0.28334,0.00929,-7.710078076,0.252793906,-3.728642085,7.962871982,0.872974715,1.14550855,3.5919048,1.742687893,2.974814536,13.45661401,15.49389178,-1474.876829,-1474.597062,-1474.866371,7.612851744,-0.284576821,3.948714282,3.664137461,1.700034793,0.588223255
QUCRAI_spec_1_BA_2H,N(C(=S)N[C@@H](c1c2c(cccc2)ccc1)C)[C@@H](c1c2c(cccc2)ccc1)C,2,0,-45.91810989,49.18098831,-0.28334,0.00928,-7.710078076,0.252521792,-3.728778142,7.962599868,0.873068261,1.145385814,3.5919048,1.742690914,2.97527758,13.45661703,15.49435483,-1474.876828,-1474.597063,-1474.866368,7.612797321,-0.284631244,3.948714282,3.664083039,1.699984293,0.588240729
QUFHOR_spec_0_BA_2H,S=C(Nc1ccccc1)NC(C)(C)C,2,0,36.38844681,-63.79801559,-0.28446,0.02652,-7.740554844,0.721646328,-3.509454258,8.462201172,0.727722548,1.374150084,3.561428032,1.514738866,3.018236445,13.22866498,15.53731369,-936.551356,-936.266825,-936.528711,7.742486853,-0.616202153,4.179344503,3.56314235,1.518896492,0.65837271
QUFZEZ_spec_0_BA_2H,[C@H](NS(=O)(=O)Nc1ccccc1)(P(=O)(OCC)OCC)c1ccccc1,2,0,2.60631299,-1.716477275,-0.30433,0.02999,-8.281245362,0.816069886,-3.732587738,9.097315248,0.765732023,1.305939898,3.020737514,1.714374312,1.856235719,13.42830043,14.37531296,-1887.015978,-1886.717193,-1886.99288,8.130358149,-0.628528917,4.379443533,3.750914616,1.606295452,0.622550477
QUGPEP_spec_0_LB_E,c1c(c2ccccc2n1C(=O)OC(C)(C)C)[C@@H]1[C@@H](C[C@H](C#N)N1)C(=O)OC,8,0,11.74658966,23.76377678,-0.28913,0.03207,-7.867632082,0.872669598,-3.497481242,8.74030168,0.699768468,1.429044099,3.434350794,1.721065463,1.871426091,13.43499158,14.39050334,-1241.222565,-1240.940228,-1241.197484,7.682785042,-0.682489123,4.182637083,3.500147959,1.464510965,0.682821791
QUKKOX_spec_0_LB,[O-][n+]1c([C@H](O)C(=O)N(c2ccccc2)c2ccccc2)cccc1,6,0,-43.24908066,-14.47912979,-0.29175,0.01225,-7.93892595,0.33333965,-3.80279315,8.2722656,0.874079511,1.14406068,3.363056926,1.632625047,1.804262904,13.34655116,14.32334015,-1068.803948,-1068.519932,-1068.79464,7.728472982,-0.253283711,3.990878347,3.737594636,1.750192871,0.5713656
QUQWOP_spec_0_LB_E,S(C[C@]12CC[C@H](CC1=O)C2(C)C)C[C@H]1NC[C@H](O)C1,8,0,55.26355743,10.89228535,-0.30461,0.04736,-8.288864554,1.288731904,-3.500066325,9.577596458,0.639537505,1.563629955,3.013118322,1.663996166,2.239339165,13.37792228,14.75841641,-1190.104966,-1189.801243,-1190.061149,8.264728042,-1.192321914,4.728524978,3.536203064,1.322265629,0.756277693
QURVOO_spec_0_LB_E,O=N(=O)[C@@]1([C@H]([C@@H](N[C@H]1c1ccccc1)C(=O)OC)[C@H](OCc1ccccc1)C)C,8,0,11.11420631,36.27962875,-0.32331,0.00487,-8.797717734,0.132519518,-4.332599108,8.930237252,1.051003154,0.951471931,2.504265142,1.769646918,1.863693889,13.48357303,14.38277113,-1339.610729,-1339.288992,-1339.60717,8.754914202,-0.096845373,4.425879787,4.329034415,2.117154087,0.472332177
QUTNOK_spec_0_LB,N(c1c2c(ccc1)cc1c([n+]2[O-])c(NC(=O)OCc2ccccc2)ccc1)C(=O)OCc1ccccc1,6,0,-54.27776718,47.50611496,-0.26591,-0.04679,-7.235783374,-1.273221406,-4.25450239,5.962561968,1.517870228,0.65881785,4.066199502,1.821713544,1.975429695,13.53563966,14.49450694,-1659.374541,-1659.115645,-1659.429741,7.044922615,1.50206928,2.771426667,4.273495947,3.294831472,0.30350566
QUWBIV_spec_0_BA_1H,O[C@@H]([C@H]1OC(=O)O[C@@H]1[C@H](O)C)/C=C/c1c(c(OC)ccc1)CO,1,0,12.8276186,-3.705208063,-0.30168,0.01301,-8.209135152,0.354020314,-3.927557419,8.563155466,0.900702279,1.110244777,3.092847724,1.664438895,1.849879929,13.37836501,14.36895717,-1148.372302,-1148.07602,-1148.366238,8.062248015,-0.16500993,4.113628972,3.948619043,1.895114077,0.52767272
QUWJEZ_spec_0_LB_E,O=C1[C@@](C)(Cc2cc(ccc2)Br)C(=O)[C@H]2[C@@H]1[C@H](N[C@H]2c1ccccc1)C(=O)OCC,8,0,-15.88821888,74.32888031,-0.31441,0.01277,-8.555536274,0.347489578,-4.104023348,8.903025852,0.945914789,1.057177678,2.746446602,1.755255828,1.99052129,13.46918194,14.50959854,-3858.958413,-3858.64993,-3858.955914,8.394254306,-0.068001289,4.231127798,4.163126509,2.048109057,0.48825525
QUWKEZ_spec_0_BB,O=C(c1ccc([N+]([O-])=O)cc1)N=P(c2ccccc2)(c3ccccc3)c4c(c(P(c5ccccc5)c6ccccc6)ccc7)c7ccc4,4,0,-9.902591705,110.8503799,-0.277,-0.02596,-7.5375578,-0.706407944,-4.121982872,6.831149856,1.243622461,0.804102556,3.764425076,1.912340016,2.181087516,13.62626613,14.70016476,-2598.29753,-2598.037889,-2598.326555,7.065195107,0.789810885,3.137692111,3.927502996,2.458061409,0.406824661
QUWMEC_spec_0_LB_E,O=C(c1ccccc1C2=O)N2[C@@H]3[C@@H]([N+]([O-])=O)[C@@H](c4ccc(Cl)cc4)N[C@H]3C(OC)=O,8,0,-38.8559761,-9.297096252,-0.32184,-0.04061,-8.757716976,-1.105054954,-4.931385965,7.652662022,1.58889596,0.629367829,2.5442659,1.714367584,1.762566794,13.4282937,14.28164404,-1847.595822,-1847.276672,-1847.64038,8.68451831,1.212485561,3.736016374,4.948501936,3.277243587,0.305134475
QUWPUU_spec_0_BB,O=C(OC)C1=C(C(OC)=O)C(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=N[P@]1(C([Si](C)(C)C)[Si](C)(C)C)=S,4,0,8.934494019,89.39497375,-0.27948,-0.01672,-7.605042072,-0.454974608,-4.03000834,7.150067464,1.135721257,0.88049774,3.696940804,1.936074356,3.253843516,13.65000047,15.77292076,-3314.069686,-3313.800964,-3314.10348,7.312301831,0.919582052,3.19635989,4.115941941,2.650042337,0.377352462
QUWSIN_spec_0_BA_2H,C1(=O)C(=O)C(=C1Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12,2,0,-64.7452774,-31.16884422,-0.27011,0.00678,-7.350071254,0.184493292,-3.582788981,7.534564546,0.851832697,1.17393944,3.951911622,1.634082831,1.8240611,13.34800895,14.34313835,-1140.008303,-1139.743933,-1140.008691,7.193877818,0.010558023,3.591659897,3.602217921,1.80640349,0.553586176
QUWSOT_spec_1_BA_2H,C1(=O)C(=O)C(=C1Nc1cccc2cccnc12)Nc1cccc2c1nccc2,2,0,-65.06330109,-29.33526802,-0.26573,-0.01763,-7.230885322,-0.479736982,-3.855311152,6.75114834,1.100807102,0.908424372,4.071097554,1.669207451,1.8980205,13.38313357,14.41709775,-1216.240921,-1215.983774,-1216.261335,6.997329876,0.55549352,3.220918178,3.776411698,2.21385402,0.451700966
QUXLUS_spec_0_BA_2H,[N@@]12C[C@H](C=C)[C@@H](CC1)C[C@H]2[C@@H](NC1=C(NCc2ccccc2)C(=O)C1=O)c1ccnc2c1cc(OC)cc2,2,0,27.50100899,93.45468903,-0.28848,0.0022,-7.849944672,0.05986508,-3.895039796,7.909809752,0.959020222,1.04273088,3.452038204,1.865236333,1.951122536,13.57916245,14.47019978,-1645.252137,-1644.973746,-1645.258452,7.575408857,0.171839991,3.701784433,3.873624424,2.026720687,0.493407901
QUXMON_spec_1_LB_C,[C]1N(C(=C(C)S1)C)C,7,0,46.23714828,-114.3103485,-0.49927,-0.15932,-13.58583568,-4.335320248,-8.960577963,9.25051543,4.33986398,0.230421968,-2.283852802,2.778501687,1.146664327,14.4924278,13.66574157,-687.396375,-686.894623,-687.553232,13.65337437,4.26829857,4.692537902,8.960836471,8.55577429,0.116880129
QUXMUT_spec_1_LB_C,N1(C(=C(S[C]1)C)C)CC,7,0,46.73125076,-104.6837463,-0.49539,-0.15596,-13.48025545,-4.243889944,-8.862072695,9.236365502,4.251473831,0.23521255,-2.17827257,2.694039414,1.233594166,14.40796553,13.75267141,-726.717556,-726.221,-726.872602,13.51198394,4.219018724,4.646482607,8.865501331,8.457700212,0.118235451
QUXTAG_spec_0_LB_E,N1[C@H](c2ccc(cc2)Cl)[C@]2([C@H]([C@@H]1C(=O)OC)c1ccccc1)SC(=O)N(C2=O)c1ccccc1,8,0,-38.11999512,44.37586594,-0.32334,0.02126,-8.798534076,0.578514364,-4.110009856,9.37704844,0.900719513,1.110223533,2.5034488,1.763397709,1.8048686,13.47732382,14.32394585,-2272.324537,-2272.0068,-2272.312266,8.646068602,-0.333911089,4.489989846,4.156078756,1.923499966,0.519885634
QUZTUD_spec_0_LB_E,N1[C@@H]2c3c(O/C(=C\C(=O)OCC)/[C@H]2[C@@H](C1(C(=O)OCC)C(=O)OCC)c1ccccc1)cccc3,8,0,-6.494596481,74.27610779,-0.30065,0.02537,-8.18110741,0.690353218,-3.745377096,8.871460628,0.790616685,1.264835436,3.120875466,1.823568579,1.95442586,13.53749469,14.47350311,-1627.774482,-1627.481718,-1627.758494,7.96651831,-0.435055863,4.200787086,3.765731223,1.68786603,0.592464083
QUZXAN_spec_0_LB_E,N1[C@H]2c3cc(Br)ccc3O/C(=C\C(=O)OCC)/[C@@H]2[C@H](C1(C(=O)OCC)C(=O)OCC)c1ccccc1,8,0,-6.749352455,74.03636932,-0.29864,0.02163,-8.126412496,0.588582582,-3.768914957,8.714995078,0.814958576,1.227056233,3.17557038,1.826015029,1.929001984,13.53994114,14.44807923,-4201.382227,-4201.091238,-4201.346522,7.918218075,-0.971583037,4.444900556,3.473317519,1.357053373,0.736890692
RABZIG_spec_0_BB,c1(CN=P(c2ccccc2)(c3ccccc3)c4ccccc4)nc(CN=P(c5ccccc5)(c6ccccc6)c7ccccc7)ccc1,4,0,-13.00946808,108.5651093,-0.27528,0.02522,-7.490754192,0.686271508,-3.402241342,8.1770257,0.70779074,1.412846966,3.811228684,1.940631525,2.144522999,13.65455764,14.66360025,-2507.842596,-2507.578733,-2507.820055,7.180081638,-0.613372167,3.896726903,3.283354735,1.383265826,0.722926845
RACCOO_spec_0_BA_2H,S(=O)(=O)(NC(=O)Nc1nc(ccn1)OC)c1c(cccc1)C(=O)OC,2,0,-35.28478241,-82.43796539,-0.32591,-0.0006,-8.868467374,-0.01632684,-4.442397107,8.852140534,1.114696043,0.897105544,2.433515502,1.633652918,1.79741202,13.34757903,14.31648927,-1610.574075,-1610.250949,-1610.58025,8.792710836,0.168030395,4.312340221,4.480370616,2.327474159,0.429650313
RACKUE_spec_0_LB,[O-][n+]1c(c(C)c2c(c1C)cccc2)c1ccccc1,6,0,-39.17803955,-32.89797211,-0.27631,-0.00057,-7.518781934,-0.015510498,-3.767146216,7.503271436,0.94568021,1.057439914,3.783200942,1.574970242,2.465733429,13.28889636,14.98481068,-786.787088,-786.519845,-786.792753,7.27205617,0.154152581,3.558951795,3.713104376,1.936966964,0.516271066
RACLAL_spec_0_LB,[O-][n+]1c(c2ccccc2)c(C)c2c(c1)cccc2,6,0,-65.41667938,-68.29949188,-0.27997,-0.00526,-7.618375658,-0.143131964,-3.880753811,7.475243694,1.007341751,0.992711758,3.683607218,1.543293371,2.459111466,13.25721949,14.97818871,-747.464278,-747.192104,-747.473782,7.406235584,0.258617146,3.573809219,3.832426365,2.054879114,0.486646632
RAJJUH_spec_0_BA_1H,Clc1c(C(=O)O)c(c2c(c1)cccc2)c1c2ccccc2cc(Cl)c1C(=O)O,1,0,-80.10572052,10.66527081,-0.30736,-0.01686,-8.363695904,-0.458784204,-4.411240054,7.9049117,1.230819493,0.812466821,2.938286972,1.650101492,1.738383226,13.36402761,14.25746047,-2066.979126,-2066.675675,-2067.005043,8.257326541,0.705237854,3.776044344,4.481282198,2.65911736,0.376064635
RAKDAL_spec_1_BA_2H,S=C(NC(c1ccccc1)c2ccccc2)N[C@@H]3[C@@H]([NH3+])CCCC3,2,1,42.47764587,29.06594849,-0.40559,-0.07301,-11.03667173,-1.986704314,-6.51168802,9.049967412,2.342664837,0.426864306,0.26531115,1.923538552,1.706163628,13.63746467,14.22524087,-1340.10172,-1339.687206,-1340.186081,11.27950626,2.295580915,4.491962672,6.787543587,5.128131211,0.195002811
RAKJES_spec_0_BB,C=C[C@H]([C@H](C1)CC2)C[N@]2[C@@H]1[C@H](c(ccn3)c4c3ccc(OC)c4)OS(C)(=O)=O,4,0,34.68186951,51.27529144,-0.29246,-0.00101,-7.958246044,-0.027483514,-3.992864779,7.93076253,1.005134694,0.994891536,3.343736832,1.7590169,1.903363987,13.47294301,14.42244123,-1624.516323,-1624.229728,-1624.524291,7.798651183,0.216820435,3.790915374,4.007735809,2.118478617,0.472036863
RAKZAG_spec_1_BA_2H,O=C1C(=C(N[C@@H](c2ccnc3c2cc(OC)cc3)[C@H]2[N@@]3C[C@@H]([C@H](C2)CC3)C=C)C1=O)N[C@H]([C@H]1[N@@]2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2ccc(OC)cc12,2,0,63.95656204,122.2952576,-0.28382,-0.01063,-7.723139548,-0.289257182,-4.006198365,7.433882366,1.079491479,0.926362106,3.578843328,2.024497069,2.090737251,13.73842318,14.6098145,-2335.006094,-2334.735736,-2335.027127,7.356819681,0.572337376,3.392241152,3.964578529,2.316740203,0.431640975
RALGAO_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cn(Cc2ccccn2)nn1,2,0,-66.58378601,-19.13110161,-0.28596,0.01587,-7.781371944,0.431844918,-3.674763513,8.213216862,0.822082693,1.21642264,3.520610932,1.714972656,1.819191387,13.42889877,14.33826863,-1551.9359,-1551.656392,-1551.923862,7.605803991,-0.327570833,3.966687412,3.639116579,1.669298346,0.599054089
RANXOU_spec_0_BA_1H,c1(cc2ccccc2c(c2c3c(cc(c2O)S(=O)(=O)C(F)(F)F)cccc3)c1O)S(=O)(=O)C(F)(F)F,1,0,-82.20833588,13.45415401,-0.31626,-0.03897,-8.605877364,-1.060428258,-4.833152811,7.545449106,1.547910917,0.646032009,2.696105512,1.744944671,1.781249834,13.45887079,14.30032708,-2692.497788,-2692.190027,-2692.542741,8.374607675,1.223234064,3.575686805,4.79892087,3.220310218,0.310529089
RAPBOA_spec_0_BA_2H,c1(C(=O)NC(=S)Nc2c(cccc2)C(F)(F)F)cocc1,2,0,-59.22005081,-116.7420044,-0.30408,-0.01168,-8.274442512,-0.317829152,-4.296135832,7.95661336,1.159839133,0.862188532,3.027540364,1.54588469,2.43405166,13.2598108,14.95312891,-1458.579595,-1458.277073,-1458.596014,8.232047151,0.446783977,3.892631587,4.339415564,2.418739998,0.413438402
RAPBUG_spec_0_BA_2H,o1c(c(cc1)C(=O)NC(=S)Nc1c(C(F)(F)F)cccc1)C,2,0,-60.56189728,-106.0419312,-0.30206,-0.00813,-8.219475484,-0.221228682,-4.220352083,7.998246802,1.113454745,0.898105652,3.082507392,1.578738097,2.491530464,13.29266421,15.01060771,-1497.906039,-1497.606049,-1497.919987,8.163147886,0.379544607,3.891801639,4.271346247,2.343952808,0.42662975
RAPCER_spec_0_BA_2H,c1(C(=O)NC(=S)Nc2ccc(OC)cc2)occc1C,2,0,-45.72904205,-89.19944763,-0.27605,-0.01143,-7.51170697,-0.311026302,-3.911366636,7.200680668,1.062315472,0.941339957,3.790275906,1.58655813,1.79774162,13.30048424,14.31681887,-1275.335623,-1275.063962,-1275.352787,7.392276135,0.467056469,3.462609833,3.929666302,2.229861,0.448458447
RAPNII_spec_0_BA_2H,C1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1(NC(=O)Nc1ccc(Br)cc1)C3,2,0,69.10108185,22.28403473,-0.29087,0.04461,-7.914979918,1.213900554,-3.350539682,9.128880472,0.614868176,1.626364869,3.387002958,1.644872935,1.815929525,13.35879905,14.33500677,-3419.504724,-3419.217219,-3419.463998,7.823413557,-1.108211477,4.465812517,3.35760104,1.262198615,0.792268339
RAPNOO_spec_0_BA_2H,Clc1cc(NC(=S)N[C@@]23C[C@H]4C[C@@H](C2)C[C@H](C4)C3)ccc1,2,0,67.84944916,22.98768616,-0.28713,0.0264,-7.813209282,0.71838096,-3.547414161,8.531590242,0.737503025,1.355926641,3.488773594,1.650686528,3.178779766,13.36461264,15.69785701,-1628.444705,-1628.161223,-1628.425707,7.713942095,-0.516962177,4.115452136,3.598489959,1.573232971,0.635633767
RASMEG_spec_0_BA_2H,[C@H](C(C)C)(C(=O)OC)NS(=O)(=O)N[C@H](C(=O)OC)C(C)C,2,0,24.45438766,-2.053932428,-0.34192,0.05305,-9.304121888,1.44356477,-3.930278559,10.74768666,0.718623925,1.391548437,1.997860988,1.673452318,1.773710236,13.38737843,14.29278748,-1430.906091,-1430.568641,-1430.858655,9.18248693,-1.29079997,5.23664345,3.94584348,1.486608828,0.67267191
RASMIK_spec_0_BA_2H,C(C(=O)O)(NS(=O)(=O)NC(C(=O)O)(C)C)(C)C,2,0,31.28119659,-83.55189514,-0.34743,0.06509,-9.454056702,1.771190026,-3.841433338,11.22524673,0.657295579,1.521385557,1.847926174,1.607317213,1.610126916,13.32124333,14.12920416,-1273.658158,-1273.310018,-1273.574038,9.473376796,-2.289022968,5.881199882,3.592176914,1.097032514,0.911550011
RASMOQ_spec_0_BA_2H,COC(=O)C(C)(C)NS(=O)(=O)NC(C)(C(=O)OC)C,2,0,48.72668839,-27.99037743,-0.34362,0.07069,-9.350381268,1.923573866,-3.713403701,11.27395513,0.611558538,1.635166443,1.951601608,1.666768736,1.683724386,13.38069485,14.20280163,-1352.2612,-1351.918612,-1352.174667,9.322299103,-2.354684076,5.83849159,3.483807514,1.03938788,0.962104734
RASWOA_spec_0_BA_2H,[C@@H](C)(NS(=O)(=O)N[C@H](C(=O)OC)C)C(=O)OC,2,0,30.41472816,-84.57629395,-0.34648,0.0507,-9.428205872,1.37961798,-4.024293946,10.80782385,0.749223062,1.334715988,1.873777004,1.547290172,1.673890585,13.26121629,14.19296783,-1273.634871,-1273.289467,-1273.586796,9.398926406,-1.308188055,5.35355723,4.045369175,1.528424098,0.654268669
RASWUG_spec_0_BA_2H,CC[C@H](C)[C@@H](C(=O)OC)NS(=O)(=O)N[C@@H]([C@H](CC)C)C(=O)OC,2,0,28.13575935,10.09514141,-0.34041,0.05314,-9.263032674,1.446013796,-3.908509439,10.70904647,0.713249591,1.402033751,2.038950202,1.724904667,1.81788688,13.43883078,14.33696413,-1509.53683,-1509.201842,-1509.476937,9.115492463,-1.62977238,5.372632422,3.742860041,1.30373718,0.767025759
RASXAN_spec_0_BA_2H,CC(C)C[C@H](NS(=O)(=O)N[C@@H](CC(C)C)C(=O)OC)C(=O)OC,2,0,28.16709518,10.05027866,-0.34213,0.05296,-9.309836282,1.441115744,-3.934360269,10.75095203,0.719898605,1.389084509,1.992146594,1.72579266,1.819263899,13.43971878,14.33834115,-1509.536952,-1509.200257,-1509.489994,9.161942323,-1.277792921,5.219867622,3.942074701,1.488538989,0.671799669
RAVVER_spec_0_BA_2H,s1c2nc(ccc2c(c1NC(=O)NCC)C(=O)N1CCC(CC1)[N@]1CCC[C@]2(C1)C(=O)N(CC2)C(C)C)C,2,0,52.16506577,88.09489441,-0.27864,0.01585,-7.582184496,0.43130069,-3.575441903,8.013485186,0.797642006,1.253695257,3.71979838,1.907828865,2.038910019,13.62175498,14.55798726,-2043.654609,-2043.386244,-2043.649419,7.302587361,-0.141227166,3.721907263,3.580680098,1.722405887,0.580583246
RAWMIN_spec_0_LB_E,c12ccccc1[C@H](C(=O)N2C)C[C@]1([C@@H](CC(=O)N1)c1ccccc1)c1ccccc1,8,0,-20.17215157,75.16352081,-0.30219,0.03317,-8.223012966,0.902602138,-3.660205414,9.125615104,0.734038392,1.362326564,3.07896991,1.752602415,1.885191049,13.46652853,14.40426829,-1265.277648,-1264.980879,-1265.249681,8.075499967,-0.761021224,4.418260595,3.657239371,1.513649946,0.660654733
RAYGAC_spec_0_LB_E,C1(=O)[C@@](C[C@@H](N1)Cc1ccccc1)(C)C(=O)OCC,8,0,1.420742273,-19.99421501,-0.32662,0.04618,-8.887787468,1.256622452,-3.815582508,10.14440992,0.717571056,1.393590212,2.414195408,1.612803365,1.712530307,13.32672948,14.23160755,-863.558237,-863.232458,-863.512956,8.864902681,-1.232159403,5.048531042,3.816371639,1.44246835,0.693256112
RAZREP_spec_0_BB,O=C(OCC)[C@]1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)Cc5c(c6n1ccn6)cccc5,4,0,-15.12835884,90.79508209,-0.26074,0.01036,-7.095100436,0.281910104,-3.406595166,7.37701054,0.786557818,1.271362355,4.20688244,1.836698137,2.038144099,13.55062425,14.55722134,-1892.403727,-1892.150557,-1892.400232,6.889110138,-0.095103843,3.49210699,3.397003148,1.652244679,0.605237235
RAZWOF_spec_0_LB_E,N1[C@@](OC)([C@H](OCc2ccccc2)[C@](OCSC)(C1=O)COC(=O)C)C(=O)c1ccccc1,8,0,-10.78719521,70.71733093,-0.30674,-0.0177,-8.346824836,-0.48164178,-4.414233308,7.865183056,1.238715969,0.807287566,2.95515804,1.812863199,2.543001173,13.52678931,15.06207842,-1910.420236,-1910.109781,-1910.445579,8.447915187,0.68961851,3.879148339,4.568766849,2.690491404,0.371679314
REBFEM_spec_0_LB,c1(c(cc[n+](c1c1ccccn1)[O-])C#N)Br,6,0,26.48603821,-136.1537476,-0.32023,-0.03539,-8.713906622,-0.963011446,-4.838459034,7.750895176,1.51019239,0.662167288,2.588076254,1.456520191,1.915385812,13.17044631,14.43446306,-3236.387194,-3236.074607,-3236.426847,8.505929892,1.079013644,3.713458124,4.792471768,3.092506348,0.323362311
REBFIQ_spec_0_LB,c1(cc(c[n+](c1c1ccccn1)[O-])OC)Br,6,0,22.64567184,-139.7299652,-0.29944,0.00777,-8.148181616,0.211432578,-3.968374519,8.359614194,0.941909277,1.061673374,3.15380126,1.446697576,2.173635415,13.16062369,14.69271266,-3258.68582,-3258.394168,-3258.683906,7.936259233,-0.05208262,3.994170926,3.942088306,1.945342413,0.51404832
REBFOW_spec_0_LB,c1(ccc[n+](c1c1ncccc1)[O-])Br,6,0,26.8545742,-136.4273682,-0.302,0.00073,-8.2178428,0.019864322,-4.098989239,8.237707122,1.01980518,0.980579448,3.084140076,1.397656277,2.203301609,13.11158239,14.72237885,-3144.152934,-3143.857044,-3144.156216,8.051581146,0.089307815,3.981136666,4.07044448,2.080877857,0.480566409
REDGUD_spec_0_BA_2H,O(CC)C(=O)NC(=S)Nc1ccccc1OC,2,0,5.73520565,-95.14242554,-0.28518,0.01644,-7.760147052,0.447355416,-3.656395818,8.207502468,0.814451804,1.227819738,3.541835824,1.534550761,1.822506137,13.24847688,14.34158338,-1161.048485,-1160.766833,-1161.037239,7.664145233,-0.306019404,3.985082319,3.679062914,1.698271559,0.588833979
REDKOB_spec_0_BA_2H,c1c(c2cc(NC(=S)NC)n[nH]2)nccc1,2,0,7.534790993,-132.2792969,-0.27937,-0.00631,-7.602048818,-0.171703934,-3.886876376,7.430344884,1.016628985,0.983643015,3.699934058,1.48984245,2.68719587,13.20376856,15.20627312,-1059.671047,-1059.391384,-1059.681089,7.610021758,0.273256879,3.66838244,3.941639318,2.117625516,0.472227026
REMPAC_spec_0_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2ccc(C(OCC)=O)cc2,2,0,-43.877388,-52.2633934,-0.31139,-0.06154,-8.473357846,-1.674589556,-5.073973701,6.79876829,1.893373036,0.528157939,2.82862503,1.669765128,2.756935339,13.38369124,15.27601258,-1595.430093,-1595.113758,-1595.492438,8.607918219,1.696494733,3.455711743,5.152206476,3.840776307,0.260364031
REMPEG_spec_0_LB_E,O=C(OC)[C@H]1[C@@H]([C@]2(c3c(NC2=O)cccc3)[C@H](N1)c1ccc(Br)cc1)c1ccccc1,8,0,-32.00695038,59.83421707,-0.30067,0.02919,-8.181651638,0.794300766,-3.693675436,8.975952404,0.759988334,1.315809671,3.120331238,1.736467384,1.850655485,13.4503935,14.36973273,-3874.788098,-3874.494313,-3874.766776,7.994301149,-0.580201471,4.28725131,3.707049839,1.602684041,0.623953302
RENNOQ_spec_0_BA_2H,N(c1ncc(s1)C)C(=S)Nc1c2c(ccc1)cccc2,2,0,-51.80299759,-78.44902039,-0.27868,0.00052,-7.583272952,0.014149928,-3.784561512,7.59742288,0.942616073,1.060877306,3.718709924,1.567000536,1.812177481,13.28092665,14.33125473,-1540.11736,-1539.843942,-1540.122062,7.440086565,0.127948003,3.656069281,3.784017284,1.958221481,0.510667465
RENPAE_spec_0_BA_2H,c12ccccc1cccc2NC(=S)Nc1scc(C)n1,2,0,-51.52892685,-78.36148834,-0.27986,-0.0007,-7.615382404,-0.01904798,-3.817215192,7.596334424,0.959089675,1.04265537,3.686600472,1.567838057,1.806101886,13.28176417,14.32517913,-1540.120752,-1539.846146,-1540.126545,7.472413708,0.15763564,3.657389034,3.815024674,1.989727252,0.502581446
RENPOS_spec_0_BA_2H,c1(cccc2c1cccc2)NC(=O)Nc1sc(C)cn1,2,0,-52.13365173,-78.79933929,-0.27548,0.01325,-7.496196472,0.36055105,-3.567822711,7.856747522,0.810090872,1.234429414,3.805786404,1.557256813,1.817952275,13.27118293,14.33702952,-1217.169379,-1216.898606,-1217.159066,7.368112412,-0.280631168,3.82437179,3.543740622,1.641851039,0.609068652
REPCOF_spec_1_BA_1H,C1(C)(C)O[C@H](C(c2cccc3c2cccc3)(O)c2c3c(ccc2)cccc3)[C@@H](C(c2cccc3c2cccc3)(c2cccc3c2cccc3)O)O1,1,0,36.11069107,130.0238495,-0.27765,0.00238,-7.55524521,0.064763132,-3.745241039,7.620008342,0.920394691,1.086490405,3.746737666,1.965975521,2.068005184,13.67990164,14.58708243,-2114.85517,-2114.584889,-2114.861386,7.354724403,0.169146062,3.59278917,3.761935233,1.969522288,0.507737336
REQLIL_spec_2_BA_2H,N(C(=S)Nc1c(cccc1C(C)C)C(C)C)C(=O)c1ccc(C(=O)NC(=S)Nc2c(cccc2C(C)C)C(C)C)cc1,2,0,36.84402847,99.88210297,-0.30371,-0.04307,-8.264374294,-1.171994998,-4.718184646,7.092379296,1.569379289,0.637194595,3.037608582,1.947728119,2.543601699,13.66165423,15.06267895,-2486.948557,-2486.642165,-2487.000361,8.337355269,1.409659366,3.463847952,4.873507317,3.428423231,0.291679274
REQLOR_spec_0_BA_2H,N(C(=S)Nc1c(cccc1C)C)C(=O)c1cc(ccc1)C(=O)NC(=S)Nc1c(cccc1C)C,2,0,-47.2048111,42.11306763,-0.30324,-0.02954,-8.251584936,-0.803824756,-4.527704846,7.44776018,1.376260156,0.726606809,3.05039794,1.821602461,2.04862557,13.53552858,14.56770282,-2172.417742,-2172.117509,-2172.454744,8.169760256,1.006876223,3.581442017,4.588318239,2.939132362,0.340236463
REQMOS_spec_1_BA_2H,N(C(=S)Nc1c(cccc1C)C)C(=O)c1ccc(C(=O)NC(=S)Nc2c(cccc2C)C)cc1,2,0,-47.17579651,42.08828354,-0.30481,-0.04256,-8.294306834,-1.158117184,-4.726212009,7.13618965,1.565056497,0.638954569,3.007676042,1.810238582,2.009627133,13.5241647,14.52870438,-2172.418697,-2172.112891,-2172.469132,8.321409388,1.372406959,3.474501215,4.846908174,3.380703789,0.295796397
REQNAF_spec_1_BA_2H,N(C(=O)c1ccc(C(=O)NC(=O)Nc2c(C)cccc2C)cc1)C(=O)Nc1c(C)cccc1C,2,0,-47.93981552,41.80620956,-0.31279,-0.0351,-8.511453806,-0.95512014,-4.733286973,7.556333666,1.482465344,0.674552025,2.79052907,,,,,-1526.517884,,-1526.559557,,,,,,
RESRIR_spec_2,S(=O)(=O)(N)c1c(O)c(NC(=O)Nc2c(Cl)c(Cl)ccc2)ccc1Cl,2,0,-28.36880112,-132.1145935,-0.30259,0.00076,-8.233897526,0.020680664,-4.106608431,8.25457819,1.021507848,0.978945,3.06808535,1.581504836,1.717486428,13.29543095,14.23656367,-2745.464917,-2745.168083,-2745.470905,8.077268708,0.162941863,3.957163422,4.120105285,2.144878256,0.466226928
RETDEB_spec_0_LB_E,S=C1N[C@]2([C@H]([C@]31N=C(OC3=O)c1ccc(cc1)C)c1ccccc1)c1c(N(C)C2=O)cccc1,8,0,-39.61872101,44.57916641,-0.29811,-0.00747,-8.111990454,-0.203269158,-4.157629806,7.908721296,1.092836943,0.915049593,3.189992422,1.772943744,2.909151032,13.48686986,15.42822828,-1829.744252,-1829.45066,-1829.761426,7.989049349,0.467328584,3.760860383,4.228188966,2.376794153,0.420734795
RETYIB_spec_0_LB_E,O=C(n1nccc1)[C@H]1[C@@H](N[C@@H]([C@@H]1c1ccc(cc1)Br)C(=O)OCC)c1ccccc1,8,0,-31.7592926,47.43942261,-0.31117,0.00658,-8.467371338,0.179051012,-4.144160163,8.64642235,0.993131191,1.006916316,2.834611538,1.745801383,1.936989161,13.4597275,14.45606641,-3853.900594,-3853.595984,-3853.900867,8.288864554,0.007428712,4.140717921,4.148146633,2.077794337,0.481279587
REZCOP_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cc(Cl)cc1)Nc1ccccc1,2,0,-52.55726242,-126.8512268,-0.29878,-0.0222,-8.130222092,-0.60409308,-4.367157586,7.526129012,1.267056767,0.789230622,3.171760784,1.543020801,3.0568905,13.25694692,15.57596775,-2042.906124,-2042.601698,-2042.934711,8.283857656,0.777892292,3.752982682,4.530874974,2.7350017,0.365630486
REZGOT_spec_0_BA_2H,S=C(NC(=O)CC(C)C)Nc1ccccc1,2,0,34.7861557,-62.57704163,-0.29621,0.00305,-8.060288794,0.08299477,-3.988647012,8.143283564,0.976835994,1.023713301,3.241694082,1.558613814,3.130428412,13.27253993,15.64950566,-1049.910726,-1049.606954,-1049.912794,8.266061401,0.056273175,4.104894113,4.161167288,2.10910595,0.47413455
REZHAI_spec_0_LB_E,CCOc1c([C@@H]2[C@@H](c3ccccc3)N[C@]4(c(n5)c(c6c4cccc6)nc7c5cccc7)[C@H]2c8onc(C)c8[N+]([O-])=O)cccc1,8,0,-26.71175003,100.5267868,-0.29605,-0.02612,-8.05593497,-0.710761768,-4.383348369,7.345173202,1.30791626,0.764574943,3.246047906,1.899011019,1.988336966,13.61293713,14.50741421,-1963.890638,-1963.603974,-1963.927061,7.80052877,0.991120822,3.404703974,4.395824796,2.837732118,0.35239408
REZJEM_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1C)c1cccc(c1)C,2,0,-30.84449196,-49.87384415,-0.29731,-0.00906,-8.090221334,-0.246535284,-4.168378309,7.84368605,1.10760283,0.902850709,3.211761542,1.605791659,2.923236456,13.31971777,15.4423137,-1202.332409,-1202.036622,-1202.347167,8.048778372,0.401585841,3.823596265,4.225182106,2.334472914,0.42836222
RICKIZ_spec_0_LB_E,O=N(=O)[C@H]1[C@@H]([C@@]2(N[C@H]1c1ccccc1)c1ccccc1N(C2=O)Cc1ccccc1)c1ccc(cc1)Br,8,0,-26.43452263,92.82367706,-0.30615,-0.00185,-8.33077011,-0.05034109,-4.1905556,8.28042902,1.060377198,0.943060641,2.971212766,1.812760435,1.909522057,13.52668655,14.4285993,-4121.779057,-4121.484102,-4121.781373,8.026138487,0.063021602,3.981558442,4.044580045,2.054299588,0.486783917
RIGFES_spec_1_LB_C,S1[C]N(C2=C1[C@@H]1[C@H]3[C@@H]([C@H]2CC1)C(=O)N(C3=O)c1ccccc1)Cc1ccccc1,7,0,-32.41949463,56.42924118,-0.42422,-0.14241,-11.54362011,-3.875175474,-7.709397791,7.668444634,3.875284829,0.258045549,-0.241637232,2.471324707,1.694218899,14.18525082,14.21329614,-1585.215553,-1584.796105,-1585.366876,11.41376731,4.117710682,3.648028313,7.765738995,8.265657085,0.120982517
RIGZIS_spec_0_LB_E,O=C1N[C@H]([C@@H](O)[C@H]1C)Cc1cccnc1,8,0,13.89767361,-73.56533051,-0.33304,0.02847,-9.062484656,0.774708558,-4.143888049,9.837193214,0.872800187,1.145737609,2.23949822,1.50667187,1.597507718,13.22059798,14.11658496,-687.606391,-687.269742,-687.577259,9.160690599,-0.792722505,4.976706552,4.183984047,1.758765794,0.568580537
RIHBEQ_spec_0_LB_E,[C@]12([C@@]3([C@@H]([C@H](N2)c2ccccc2)c2ccccc2)CN(C/C(=C\c2ccccc2)/C3=O)C)C(=O)Nc2ccccc12,8,0,13.93540668,120.3272324,-0.29462,-0.01111,-8.017022668,-0.302318654,-4.159670661,7.714704014,1.121420859,0.891725878,3.284960208,1.876388968,1.972516745,13.59031508,14.49159399,-1667.151111,-1666.866141,-1667.173757,7.754432658,0.616229364,3.569101647,4.185331011,2.453978257,0.407501573
RIHDIV_spec_0_LB_E,[nH]1cccc1[C@@H]1N[C@@H](CC1)c1[nH]ccc1,8,0,-21.38388062,-68.38249969,-0.27769,0.09088,-7.556333666,2.472972032,-2.541680817,10.0293057,0.32206324,3.104980252,3.74564921,1.528226386,2.030411277,13.2421525,14.54948852,-630.569165,-630.290065,-630.487656,7.59470174,-2.217974003,4.906337871,2.688363869,0.736526966,1.357723541
RIHVEM_spec_1_BA_2H,c1ccc(cc1)NC1=C(Nc2c(NC3=C(C(=O)C3=O)Nc3ccccc3)cccc2)C(=O)C1=O,2,0,-65.90177155,-11.72936153,-0.28202,-0.0091,-7.674159028,-0.24762374,-3.960891384,7.426535288,1.056257053,0.94673924,3.627823848,1.742922103,1.845634972,13.45684822,14.36471222,-1521.483684,-1521.207905,-1521.488144,7.504332681,0.121362844,3.691484918,3.812847762,1.969100292,0.507846149
RIJNOP_spec_0_BA_2H,Brc1c(NC(=S)NC(=O)[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c(F)cc(F)c1,2,0,71.13140869,23.80737686,-0.30327,0.00894,-8.252401278,0.243269916,-4.004565681,8.495671194,0.943806906,1.059538761,3.049581598,1.677878936,2.780711674,13.39180505,15.29978892,-4054.317155,-4054.015537,-4054.316003,8.207448045,-0.031347533,4.119397789,4.088050256,2.028470635,0.492982241
RINNAF_spec_0_BA_2H,N(C(=O)C[C@@H]1C[C@@H](C1(C)C)CC)C(=S)Nc1ccccc1,2,0,46.66536713,5.964679241,-0.29492,0.00466,-8.025186088,0.126805124,-3.949190482,8.151991212,0.956582573,1.045388059,3.276796788,1.690969966,2.000473274,13.40489608,14.51955052,-1245.260179,-1244.968812,-1245.261801,7.928503984,0.044136891,3.942183547,3.986320437,2.015475744,0.496160772
RISSIY_spec_0_BB,c1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(c5ccccc5)nn(c6ccccc6)n1,4,0,-57.46500778,44.89856339,-0.25175,0.01479,-6.85046995,0.402456606,-3.224006672,7.252926556,0.716553445,1.395569314,4.451512926,1.810500643,2.050968374,13.52442676,14.57004562,-1794.832252,-1794.595221,-1794.820622,6.449945353,-0.316468582,3.383206968,3.066738386,1.389936297,0.719457433
RITYIF_spec_1_BA_2H,N(=O)(=O)c1ccc(cc1)NC(=S)Nc1ccc(cc1)C(=O)OC,2,0,-42.52197266,-89.05656433,-0.31391,-0.03581,-8.541930574,-0.974440234,-4.758185404,7.56749034,1.495894102,0.668496519,2.760052302,1.618613589,2.390288095,13.3325397,14.90936534,-1442.745791,-1442.437552,-1442.782167,8.387614725,0.989841886,3.698886419,4.688728306,2.9717286,0.336504484
RIVLUG_spec_1_BA_2H,O=C(OC)c1ccc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)cc1,2,0,-42.79354858,-89.06874847,-0.31428,-0.02983,-8.551998792,-0.811716062,-4.681857427,7.74028273,1.415955317,0.706236975,2.749984084,1.618549241,1.740472492,13.33247536,14.25954974,-1119.804898,-1119.495351,-1119.833244,8.423207236,0.771334344,3.825936446,4.59727079,2.762055645,0.362049187
RIZCUZ_spec_0_BA_2H,O=C(C(C)(C)C)NC(Nc1cc([N+]([O-])=O)ccc1)=S,2,0,32.40797806,-61.71787643,-0.31358,-0.02755,-8.532950812,-0.74967407,-4.641312441,7.783276742,1.383850394,0.722621466,2.769032064,1.592697541,2.703706966,13.30662366,15.22278421,-1254.43104,-1254.117264,-1254.457191,8.538284246,0.711605321,3.913339462,4.624944784,2.732974542,0.365901689
RIZHOY_spec_0_BA_2H,S=C(NCc1ccco1)NC(=O)c1occc1,2,0,11.7505331,-137.6806488,-0.29748,-0.01102,-8.094847272,-0.299869628,-4.19735845,7.794977644,1.130074951,0.884897058,3.207135604,1.498363671,2.480325951,13.21228979,14.9994032,-1158.586963,-1158.288169,-1158.600949,8.130603052,0.38057864,3.875012206,4.255590846,2.33677373,0.427940449
ROCNIH_spec_0_BA_2H,C(C)(C)(C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CC(C)C)NC(=O)NC)C,2,0,49.32548523,41.28129578,-0.31615,0.06737,-8.60288411,1.833232018,-3.384826046,10.43611613,0.548913371,1.821781092,2.699098766,1.780252231,1.883894718,13.49417835,14.40297196,-1111.924012,-1111.612594,-1111.867999,8.474119765,-1.524192148,4.999155957,3.474963809,1.207741224,0.827991941
ROCPAB_spec_0_BA_2H,[C@H]1(CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,2,0,48.04689026,86.82458496,-0.31343,0.04132,-8.528869102,1.124375048,-3.702247027,9.65324415,0.709949569,1.408550753,2.773113774,1.894339574,2.048640021,13.60826569,14.56771727,-1685.447162,-1685.140593,-1685.40957,8.342171687,-1.022930949,4.682551318,3.659620369,1.430077359,0.699262871
ROCPIJ_spec_0_BA_2H,c1(ccccc1)CNC(=O)N[C@@H](Cc1ccccc1)CNC(=O)NC,2,0,0.651087582,18.18250465,-0.3177,0.04698,-8.64506178,1.278391572,-3.683335104,9.923453352,0.683580454,1.462885597,2.656921096,1.711829824,1.808123301,13.42575594,14.32720055,-1108.047041,-1107.732155,-1108.001872,8.5684889,-1.229111727,4.898800314,3.669688587,1.374480838,0.727547429
ROCYIU_spec_0_LB,[O-][n+]1c([C@H](C[C@H](c2[n+]([O-])cccc2)P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cccc1,6,0,-3.922879219,107.7388,-0.29231,0.01291,-7.954164334,0.351299174,-3.80143258,8.305463508,0.869962865,1.149474351,3.347818542,1.903134039,1.986350304,13.61706015,14.50542755,-2522.380971,-2522.06134,-2522.377213,8.697606994,-0.102260441,4.399933718,4.297673276,2.098894753,0.476441231
ROFRUA_spec_0_BA_2H,S=C(Nc1cccc(C)c1)NC(c2ccc([N+]([O-])=O)cc2)=O,2,0,-40.8966217,-88.06069183,-0.30193,-0.05812,-8.215938002,-1.581526568,-4.898732285,6.634411434,1.808568721,0.552923419,3.086044874,1.606758809,2.985092463,13.32068492,15.50416971,-1367.530089,-1367.219702,-1367.588473,8.446064812,1.588710378,3.428677217,5.017387595,3.671121059,0.272396356
ROFZUI_spec_0_BA_1H,[C@@H]1(OC(O[C@H]1[C@H](O)CC(=O)OC(C)(C)C)(C)C)CO,1,0,20.79506683,-0.114903323,-0.33429,0.08272,-9.096498906,2.250927008,-3.422785949,11.34742591,0.516216794,1.937170606,2.20548397,1.672725138,1.713988061,13.38665125,14.23306531,-961.285574,-960.952366,-961.205856,9.067056171,-2.169238385,5.618147278,3.448908893,1.05862057,0.944625514
ROHKOO_spec_1_BA_2H,n1c(c(c(nc1c1ccccc1)c1ccccc1)NC(=O)Nc1c(c2ccccc2)nc(nc1c1ccccc1)c1ccccc1)c1ccccc1,2,0,-12.53941822,109.3961945,-0.29288,-0.00239,-7.969674832,-0.065035246,-4.017355039,7.904639586,1.020865109,0.979561345,3.332308044,1.943006633,1.988968972,13.65693275,14.50804622,-2137.87842,-2137.594064,-2137.888067,7.737724858,0.262508376,3.737608241,4.000116617,2.140531045,0.46717379
ROKQUG_spec_1_BA_2H,N(C(=O)NC(=O)c1ccccc1)c1c(cccc1C(C)C)C(C)C,2,0,5.546230316,18.85589409,-0.31215,-0.00287,-8.49403851,-0.078096718,-4.286067614,8.415941792,1.091403437,0.916251467,2.807944366,1.7171341,1.825173744,13.43106022,14.34425099,-1036.646843,-1036.343533,-1036.653659,8.253489734,0.185472902,4.034008416,4.219481318,2.206740884,0.453156964
RONWEZ_spec_0_BA_2H,O=C(Nc1ccccc1C#CC(=O)OCC)Nc1ccccc1C#CC(=O)OCC,2,0,-42.62798691,-0.196203396,-0.30021,-0.02197,-8.169134394,-0.597834458,-4.383484426,7.571299936,1.268932408,0.78806404,3.132848482,1.73760273,1.87035758,13.45152885,14.38943483,-1374.11045,-1373.816362,-1374.135262,8.002546203,0.675169257,3.663688473,4.33885773,2.569225869,0.389222299
ROPYAZ_spec_0_LB_E,Cl[C@H]([C@@H]1C2(N[C@@](c3ccccc3)(C(F)(F)F)C1)c1c(-c3c2cccc3)cccc1)c1ccccc1,8,0,-29.47951508,95.54123688,-0.29473,0.0134,-8.020015922,0.36463276,-3.827691581,8.384648682,0.873693305,1.144566399,3.281966954,1.789342327,1.894610503,13.50326844,14.41368775,-1971.651887,-1971.366687,-1971.646943,7.76069128,-0.134533162,3.947612221,3.813079059,1.841565369,0.543016293
ROPZII_spec_0_LB_E,O=C1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(N1)C)(C)C)C,8,0,55.24803925,72.08102417,-0.32419,0.08526,-8.821663766,2.320043964,-3.250809901,11.14170773,0.474243503,2.1086214,2.48031911,1.719808251,1.847193151,13.43373437,14.3662704,-756.04459,-755.719399,-755.964633,8.848902377,-2.17574191,5.512322144,3.336580234,1.009807425,0.990287827
ROPZOO_spec_0_LB_E,O=C1CC[C@@]2(N1)CC[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCc1c2ccc(c1)OC,8,0,41.3194046,74.48348999,-0.28954,0.05381,-7.878788756,1.464245434,-3.207271661,9.34303419,0.55049523,1.816546168,3.42319412,1.749804028,1.918633619,13.46373014,14.43771086,-1061.110186,-1060.826221,-1061.062277,7.727085201,-1.303670962,4.515378082,3.211707119,1.14221472,0.875492132
ROQLIU_spec_0_LB_E,C1CCCCN1C(=O)[C@H]1CCC(=O)N1,8,0,44.02990723,-34.1477623,-0.32714,0.07441,-8.901937396,2.024800274,-3.438568561,10.92673767,0.541046839,1.848268816,2.40004548,1.557245871,1.827548569,13.27117199,14.34662581,-650.739255,-650.411483,-650.654557,8.919135001,-2.304751157,5.611943079,3.307191922,0.974485865,1.02618215
ROSQUN_spec_0_LB_E,S=C1N[C@@]2(c3c(N(C)C2=O)cccc3)[C@H]4[C@@]([N+]([O-])=O)1[C@H](c5cccc(Br)c5)Oc6c4cccc6,8,0,-38.61265945,42.50192261,-0.30379,-0.00793,-8.266551206,-0.215786402,-4.241168804,8.050764804,1.117130686,0.895150417,3.03543167,1.7446893,2.654590255,13.45861541,15.1736675,-4401.050408,-4400.753074,-4401.066806,8.090874408,0.446212537,3.822330935,4.268543472,2.383423058,0.419564624
ROVPOJ_spec_1_BA_2H,c12cccc(c1cccc2)NC(=S)Nc1c2ccccc2ccc1,2,0,-54.97572708,-21.36652374,-0.28371,-0.0068,-7.720146294,-0.18503752,-3.952591907,7.535108774,1.036679314,0.964618457,3.581836582,1.644595466,3.19352127,13.35852158,15.71259852,-1317.608035,-1317.328252,-1317.620259,7.613287126,0.332632154,3.640327486,3.97295964,2.167992902,0.461256123
ROWQUR_spec_0_BA_2H,C(c1ccc(cc1)F)NC(=O)NCc1ccc(cc1)F,2,0,-48.48334122,-81.78517151,-0.32284,0.03565,-8.784928376,0.97008641,-3.907420983,9.755014786,0.782568713,1.277843061,2.5170545,1.566334486,1.661516606,13.2802606,14.18059385,-964.52064,-964.196633,-964.48307,8.81668408,-1.022332298,4.919508189,3.897175891,1.5436482,0.647815998
ROWWEI_spec_0_BA_2H,C(=O)(c1cc(ccc1)NC(=O)Nc1cnccc1)O,2,0,-22.62826347,-127.0460434,-0.30504,0.00385,-8.300565456,0.10476389,-4.097900783,8.405329346,0.998937111,1.00106402,3.00141742,1.523290177,1.707343649,13.23721629,14.22642089,-892.012673,-891.710121,-892.010354,8.232863493,-0.063103237,4.147983365,4.084880128,2.01136844,0.497173954
ROXNID_spec_0_LB_E,O=C1[C@]2(c3ccccc3N1C)[C@@H]([C@@H]([N+]([O-])=O)[C@@H](c4ccccc4)N2)c5ccc(F)cc5,8,0,-35.74472809,43.25915527,-0.30617,0.00396,-8.331314338,0.107757144,-4.111778597,8.439071482,1.00169333,0.998309532,2.970668538,1.736651792,1.852206086,13.45057791,14.37128333,-1416.367657,-1416.069108,-1416.363054,8.123936259,-0.125254074,4.124595166,3.999341092,1.938945342,0.515744296
ROYWUZ_spec_0_LB_E,Cc1ccc([C@@H]2[C@@H]([N+]([O-])=O)[C@@H](c3ccc(Cl)cc3)N[C@@]24C(OCC4)=O)cc1,8,0,-26.50245857,25.99277878,-0.3199,-0.00745,-8.70492686,-0.20272493,-4.453825895,8.50220193,1.166554574,0.857225219,2.597056016,1.704324949,1.760791334,13.41825106,14.27986858,-1644.168393,-1643.851975,-1644.174412,8.610176765,0.163785416,4.223195674,4.386981091,2.278559245,0.43887382
ROYZAI_spec_0_LB_E,O=C1[C@]2([C@@H](c3ccccc3)[C@H]([N+]([O-])=O)[C@@H](N2)c4ccccc4)c5ccccc5N1C,8,0,-35.60915756,43.45331955,-0.30312,0.00686,-8.248319568,0.186670204,-4.030824682,8.434989772,0.963104168,1.038309285,3.053663308,1.73519234,1.859738834,13.44911845,14.37881608,-1317.111999,-1316.816524,-1317.104513,8.040288415,-0.20370454,4.121996478,3.918291937,1.862327126,0.536962592
ROZXIQ_spec_0_BA_2H,S=C(Nc1c(/N=C/C=C/c2ccc(cc2)N(C)C)cccc1)Nc1c2c(ccc1)cccc2,2,0,-48.60445404,43.7232933,-0.25836,-0.02229,-7.030337304,-0.606542106,-3.818439705,6.423795198,1.134880653,0.881149923,4.271645572,1.810328515,1.943024268,13.52425463,14.46210151,-1699.857366,-1699.608233,-1699.892215,6.779257716,0.948290078,2.915483819,3.863773897,2.560252373,0.390586495
RUDBAV_spec_0_LB_E,c1c([C@H]2[C@H]([C@H]3[C@@H](C(=O)Nc4c3cccc4)N2)C#N)ccc(c1)I,8,0,-43.44351578,-24.87035751,-0.31176,0.02698,-8.483426064,0.734163572,-3.874631246,9.217589636,0.814354288,1.227966764,2.818556812,1.604907912,1.749581958,13.31883403,14.2686592,-1231.637436,-1231.325929,-1231.607803,8.47654158,-0.806355416,4.641448498,3.835093082,1.584412598,0.631148731
RUDGII_spec_0_LB_E,O=C(OC)[C@]1(N[C@H]2c3ccccc3SC[C@@H]2[C@H]1C(=O)OC)c1ccccc1,8,0,-23.27237129,21.88661385,-0.28369,0.03552,-7.719602066,0.966548928,-3.376526569,8.686150994,0.656270636,1.523761609,3.58238081,1.699487208,2.165583113,13.41341332,14.68466036,-1566.807919,-1566.527404,-1566.778393,7.633205871,-0.803443796,4.218324833,3.414881037,1.382232635,0.723467219
RUGKOU_spec_0_BA_2H,N(C(=O)c1ccccc1)C(=S)NCC(=O)OC,2,0,12.12093258,-112.5351486,-0.30317,-0.00923,-8.249680138,-0.251161222,-4.25042068,7.998518916,1.129338828,0.88547385,3.052302738,1.524821711,2.977753583,13.23874783,15.49683083,-1159.854038,-1159.548017,-1159.866638,8.327259839,0.34286364,3.9921981,4.33506174,2.353685841,0.424865537
RUJWUR01_spec_2_LB_C,N1([C]N([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1c2c(ccc1C1CCCCCCC1)cccc2)c1c(ccc2c1cccc2)C1CCCCCCC1,7,0,75.0490036,127.7126541,-0.387,-0.09244,-10.5308118,-2.515421816,-6.523116808,8.015389984,2.654334535,0.376742263,0.771171076,2.216399406,2.043755242,13.93032552,14.56283249,-2085.971985,-2085.589101,-2086.080864,10.41880968,2.962750021,3.728029829,6.690779849,6.004047318,0.166554317
RUMZAB_spec_0_LB_E,N1[C@](C(=O)C(C1=O)(C)C)([C@@H](OC(=O)OC(C)(C)C)C(C)C)C(=O)OC,8,0,21.47588539,9.352514267,-0.33804,0.02274,-9.198541656,0.618787236,-4.28987721,9.817328892,0.937273605,1.066924317,2.10344122,1.743219531,1.801173001,13.45714565,14.32025025,-1245.565406,-1245.22814,-1245.549016,9.177480032,-0.445994846,4.811737439,4.365742593,1.980543269,0.504911968
RUMZEF_spec_0_LB_E,N1[C@](C(=O)C(C1=O)(C)C)([C@H](OC(=O)OCc1ccccc1)C(C)C)C(=O)OC,8,0,11.28847694,29.65541649,-0.33597,0.01723,-9.142214058,0.468852422,-4.336680818,9.61106648,0.97839301,1.022084163,2.159768818,1.749019054,1.825108316,13.46294517,14.34418556,-1358.655914,-1358.318675,-1358.645871,9.176745325,-0.27328409,4.725014707,4.451730617,2.097126328,0.476842995
RUPSAX_spec_1_LB_C,[C]1N2[C@H](C[C@H](C2=NN1c1c(c(c(c(c1F)F)F)F)F)F)C(C)C,7,0,8.483945847,-46.17684174,-0.46996,-0.14781,-12.78826954,-4.022117034,-8.405193289,8.76615251,4.029548547,0.248166758,-1.486286668,2.429428934,1.497175669,14.14335505,14.01625291,-1303.846705,-1303.374221,-1304.000728,12.85695112,4.191181462,4.332884828,8.52406629,8.384680069,0.119265135
RUPSEB_spec_1_LB_C,[C]1N2CC[C@H](C2=NN1c1c(c(c(c(c1F)F)F)F)F)F,7,0,4.538728237,-148.6471405,-0.47365,-0.15597,-12.88867961,-4.244162058,-8.566420834,8.644517552,4.244514831,0.235598187,-1.586696734,2.579913207,1.347059803,14.29383932,13.86613705,-1185.886172,-1185.40928,-1186.045799,12.97689897,4.343674148,4.31661241,8.660286558,8.687433123,0.1151088
RUPSOL_spec_1_LB_C,[C@@H]1(CCC2=NN([C]N12)c1c(c(c(c(c1F)F)F)F)F)C(C)C,7,0,8.688818932,-45.74916077,-0.46624,-0.14032,-12.68704314,-3.818303648,-8.252673392,8.868739488,3.839701133,0.260436936,-1.38506026,2.37694321,1.499736046,14.09086933,14.01881329,-1204.60533,-1204.136501,-1204.7517,12.75749345,3.982932618,4.387280416,8.370213034,7.984498321,0.125242684
RUQCAI_spec_1_LB_C,C(C)(C)[C@H]1C[C@H](F)C2=NN([C]N12)c1c(c(c(c(c1F)F)F)F)F,7,0,8.539702415,-46.06681442,-0.47013,-0.14846,-12.79289548,-4.039804444,-8.416349963,8.753091038,4.046281844,0.247140471,-1.490912606,2.440520936,1.49700261,14.15444705,14.01607986,-1303.846757,-1303.374047,-1304.001281,12.86310089,4.204814374,4.32914326,8.533957634,8.411414051,0.118886075
RUSCAL_spec_0_BA_2H,N(C(=S)NC(=O)c1c(cccc1)C)CCc1ncccc1,2,0,-21.0635891,-47.39807892,-0.29399,0.00278,-7.999879486,0.075647692,-3.962115897,8.075527178,0.971971367,1.028836892,3.30210339,1.619849374,3.056814654,13.33377549,15.5758919,-1257.687598,-1257.393178,-1257.690298,8.011580388,0.07347078,3.969054804,4.042525584,2.058678187,0.485748577
RUSZAG_spec_0_BB,c1c(cc(c2ncccc2)nc1c1ncccc1)O[C@H](c1ccnc2ccc(cc12)OC)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,4,0,24.97566032,103.0946503,-0.29402,-0.00122,-8.000695828,-0.033197908,-4.016946868,7.96749792,1.012605356,0.987551561,3.301287048,1.897757561,1.980608484,13.61168368,14.49968573,-1777.819148,-1777.531295,-1777.82778,7.832883124,0.234888805,3.79899716,4.033885965,2.141648873,0.466929949
RUTZEN_spec_0_BA_2H,ClC1=NC(NC(NC(c2ccc(OC)cc2)=O)=S)=NC(OC)=C1,2,0,-34.99557114,-86.20283508,-0.29183,-0.01035,-7.941102862,-0.28163799,-4.111370426,7.659464872,1.103430009,0.906265003,3.360880014,1.609339431,3.042477323,13.32326555,15.56155457,-1844.474543,-1844.186902,-1844.49095,7.827114307,0.44645744,3.690328434,4.136785874,2.318627958,0.431289546
RUVZEN_spec_0_LB_E,[C@H]12NC(=O)[C@H](C=C1)C2,8,0,40.50110245,-120.5094604,-0.32162,0.04157,-8.751730468,1.131177898,-3.810276285,9.882908366,0.734510775,1.361450416,2.550252408,1.244930419,1.595470908,12.95885653,14.11454815,-362.812834,-362.482042,-362.766862,9.001313429,-1.250962481,5.126137955,3.875175474,1.464746471,0.682712005
RUXNEE_spec_0_BA_2H,S=C(NCCCN1CCN(CC1)CCCNC(=S)NCCC)NCCC,2,0,55.7384758,83.93302917,-0.2757,0.07411,-7.50218298,2.016636854,-2.742773063,9.518819834,0.395154242,2.530657382,3.799799896,1.830972777,3.650553066,13.54489889,16.16963031,-1833.826893,-1833.546932,-1833.75558,7.618130755,-1.940526568,4.779328662,2.838802094,0.843088841,1.186114619
RUXNII_spec_0_BA_2H,N1(CCN(CC1)CCCNC(=S)NCCCCC)CCCNC(=S)NCCCCC,2,0,58.89492416,93.53594208,-0.27483,0.07485,-7.478509062,2.03677329,-2.720867886,9.515282352,0.389012211,2.570613394,3.823473814,1.900986086,2.359635627,13.6149122,14.87871287,-1991.094576,-1990.814495,-1991.023045,7.621396124,-1.946458653,4.783927389,2.837468735,0.841487356,1.188371985
RUXNOO_spec_0_BA_2H,S=C(NCCCN1CCN(CC1)CCCNC(=S)NC(C)C)NC(C)C,2,0,55.82463074,83.99118805,-0.27685,0.06662,-7.53347609,1.812823468,-2.860326311,9.346299558,0.437684805,2.28474918,3.768506786,1.817425367,3.607239522,13.53135148,16.12631677,-1833.832467,-1833.551992,-1833.771682,7.632117415,-1.654044949,4.643081182,2.989036233,0.962113008,1.039378942
RUXNUU_spec_0_BA_2H,S=C(NCCCN1CCN(CC1)CCCNC(=S)NC(C)(C)C)NC(C)(C)C,2,0,59.09482574,93.16779327,-0.27529,0.07039,-7.491026306,1.915410446,-2.78780793,9.406436752,0.413114618,2.420635717,3.81095657,1.870123971,2.353200744,13.58405009,14.87227799,-1912.460087,-1912.179792,-1912.38782,7.627219363,-1.966486244,4.796852803,2.83036656,0.835024045,1.197570305
RUXPEG_spec_0_BA_2H,S=C(NCCCN1CCN(CC1)CCCNC(=S)NCc1ccccc1)NCc1ccccc1,2,0,53.8337059,90.84487915,-0.2767,0.03536,-7.52939438,0.962195104,-3.283599638,8.491589484,0.634865039,1.575137924,3.772588496,1.87054173,2.297219429,13.58446785,14.81629667,-2138.674007,-2138.393403,-2138.640347,7.635627686,-0.915935724,4.275781705,3.359845981,1.320058622,0.757542114
RUXPIK_spec_0_BA_2H,S=C(NCCCN1CCOCC1)Nc1ccccc1,2,0,40.13272858,-3.157314062,-0.28136,0.02929,-7.656199504,0.797021906,-3.429588799,8.45322141,0.695715796,1.437368542,3.645783372,1.628058288,2.961013681,13.3419844,15.48009093,-1183.857968,-1183.576341,-1183.833833,7.663464948,-0.656747139,4.160106043,3.503358904,1.475145523,0.67789922
RUYDIZ_spec_0_LB_E,S(=O)(=O)(c1ccccc1)[C@H]1[C@H](C(=O)C)[C@@H](c2ccccc2)N[C@H]1C(=O)OC,8,0,-21.71410751,22.33608055,-0.3147,0.00366,-8.56342758,0.099593724,-4.231916928,8.663021304,1.033653287,0.967442384,2.738555296,1.715662049,1.80601243,13.42958816,14.32508968,-1603.893113,-1603.583085,-1603.894501,8.436295919,0.037769423,4.199263248,4.237032671,2.137570902,0.467820739
RUYFEZ_spec_0_BA_2H,S=C(NCc1ccncc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-27.52813721,-88.65209961,-0.30995,-0.04064,-8.43417343,-1.105871296,-4.770022363,7.328302134,1.552413706,0.644158188,2.867809446,1.580773766,2.462121286,13.29469988,14.98119853,-1270.207738,-1269.899548,-1270.247941,8.386281366,1.093979914,3.646150726,4.74013064,3.081172471,0.324551777
RUZVEQ_spec_0_LB_E,O=C(O1)C[C@H]([C@@H]2NC(CC2)=O)[C@H]1CCCOS(=O)(c3ccc(C)cc3)=O,8,0,12.51164055,17.28178978,-0.34127,0.01843,-9.286434478,0.501506102,-4.392464188,9.78794058,0.985587391,1.01462337,2.015548398,1.727283831,1.781019864,13.44120995,14.30009711,-1604.189065,-1603.852303,-1604.154539,9.163765487,-0.939500796,5.051633142,4.112132345,1.673679773,0.597485861
RUZZET_spec_0_LB,[n+]1(c(cc(C)cc1)c1nccc(c1)C)[O-],6,0,-36.65357971,-112.0633163,-0.28428,-0.00057,-7.735656792,-0.015510498,-3.875583645,7.720146294,0.972789117,1.027972027,3.566326084,1.48775094,2.425596022,13.20167706,14.94467327,-649.190401,-648.912585,-649.194905,7.559762302,0.122560146,3.718601078,3.841161224,1.983880394,0.504062645
SABKAI_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(OC)cc1)c1ccc(cc1)Cl,2,0,-48.53770065,-89.07116699,-0.28154,-0.02063,-7.661097556,-0.561371182,-4.111234369,7.099726374,1.190345032,0.840092556,3.64088532,1.589005534,1.766355889,13.30293165,14.28543313,-1697.835819,-1697.558757,-1697.862626,7.539244907,0.729456,3.404894453,4.134350453,2.510041633,0.398399766
SABLUD_spec_0_LB_E,S1CN(C(=O)[C@H]2NC(=S)CC2)[C@H](C(=O)O)C1,8,0,22.68207359,-90.544487,-0.28677,0.0356,-7.803413178,0.96872584,-3.417343669,8.772139018,0.665643678,1.502305263,3.498569698,1.48177296,3.418024536,13.19569908,15.93710178,-1481.843274,-1481.549304,-1481.80955,7.999335258,-0.917677254,4.458506256,3.540829002,1.40601687,0.71122902
SACYAW_spec_0_LB_E,N1[C@H]([C@@H](C[C@]1(c1ccc(OC)cc1)C(=O)OC)C(=O)OC)c1ccccc1,8,0,-21.69239044,32.06712341,-0.29421,0.05195,-8.005865994,1.41363223,-3.296116882,9.419498224,0.576696669,1.73401383,3.296116882,1.715257687,1.84871559,13.4291838,14.36779284,-1245.032956,-1244.744267,-1244.986499,7.855631855,-1.26416001,4.559895932,3.295735922,1.191022277,0.839614858
SADGIP_spec_0_BA_2H,Clc1ccc(O[C@H](C(NC(NC2=NC(OC)=CC(OC)=N2)=S)=O)C)c(Cl)c1,2,0,-41.38435364,-51.70667267,-0.29509,-0.00462,-8.029812026,-0.125716668,-4.077764347,7.904095358,1.051870032,0.950687794,3.27217085,1.675320404,3.00272288,13.38924652,15.52180013,-2457.942917,-2457.652701,-2457.955182,7.897183662,0.333747821,3.781717921,4.115465742,2.239333899,0.446561364
SADQAP_spec_0_BB,[C@H]1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)[C@@H](CCCC1)N=P(c5ccccc5)(c6ccccc6)c7ccccc7,4,0,26.25559044,122.7373047,-0.26317,0.02549,-7.161224138,0.693618586,-3.233802776,7.854842724,0.665670896,1.502243835,4.140758738,1.94563232,2.453122967,13.65955843,14.97220021,-2416.825255,-2416.582729,-2416.808873,6.599471997,-0.445777155,3.522624576,3.076847421,1.343740987,0.744191038
SAFPAT_spec_0_BA_2H,Clc1ccccc1C(=O)NC(=S)NCCC,2,0,11.66768456,-98.16213989,-0.30055,-0.00405,-8.17838627,-0.11020617,-4.14429622,8.0681801,1.06437827,0.93951561,3.123596606,1.51724639,2.968164793,13.2311725,15.48724204,-1470.199951,-1469.896635,-1470.208217,8.253653002,0.224929432,4.014361785,4.239291217,2.238411856,0.446745311
SAGKAO_spec_0_BA_2H,C(=S)(Nc1cc(Cl)c(cc1Cl)Cl)NC(=O)c1ccccc1,2,0,-54.70100403,-130.6867828,-0.30779,-0.02392,-8.375396806,-0.650896688,-4.513146747,7.724500118,1.318434413,0.758475348,2.92658607,1.552378697,1.827007743,13.26630481,14.34608499,-2502.516632,-2502.214043,-2502.546319,8.233870315,0.807824832,3.713022741,4.520847573,2.75221352,0.363343902
SAGKES_spec_0_BA_2H,C(=S)(Nc1ccc(cc1)CCCC)NC(=O)c1ccccc1,2,0,-15.68444252,-18.89842606,-0.28868,-0.01463,-7.855386952,-0.398102782,-4.126744867,7.45728417,1.141838155,0.875780859,3.446595924,1.669828825,3.326327087,13.38375494,15.84540433,-1280.960596,-1280.661889,-1280.98068,8.12823566,0.546513758,3.790860951,4.337374709,2.48133862,0.403008276
SAGRID_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc2cccnc12)Nc1cccc2cccnc12,2,0,-53.04607391,41.36592102,-0.27372,-0.00429,-7.448304408,-0.116736906,-3.782520657,7.331567502,0.975743763,1.024859229,3.853678468,1.846651445,1.970969355,13.56057756,14.4900466,-1752.25838,-1751.988976,-1752.263594,7.330860006,0.14188024,3.594489883,3.736370123,1.941925301,0.514952866
SAHDUB_spec_0_LB_E,[C@]1(CC(C(=O)N1)(c1ccccc1)c1ccccc1)(CC(=O)C)C,8,0,-19.69239426,16.00237465,-0.30869,0.03809,-8.399887066,1.036482226,-3.68170242,9.436369292,0.718228181,1.392315181,2.90209581,1.665618856,1.853428416,13.37954497,14.37250566,-980.040119,-979.725825,-979.997496,8.552379752,-1.159831502,4.856105627,3.696274125,1.406728298,0.710869328
SAHLOE_spec_0_LB_C,[C]1N(C(=C(C(=O)O)N1CC(=O)O)C(=O)O)CC(=O)O,7,0,20.59013939,-119.7335205,-0.37526,-0.02574,-10.21134996,-0.700421436,-5.4558857,9.510928528,1.564867651,0.639031677,1.090632912,1.544605532,1.522105163,13.25853165,14.04118241,-1059.219349,-1058.838098,-1059.248205,10.37437346,0.785212158,4.794580651,5.57979281,3.246799884,0.307995576
SAHYUY_spec_0_LB_E,O[C@H]1[C@@](O)(C(=O)N[C@@H]1CO)C(=O)c1ccc(OC)cc1,8,0,1.26964736,-63.15831757,-0.31938,-0.00903,-8.690776932,-0.245718942,-4.468247937,8.44505799,1.182066461,0.845976121,2.611205944,1.605078185,1.724636744,13.3190043,14.24371399,-1010.580606,-1010.263987,-1010.594684,8.615646257,0.383082089,4.116282084,4.499364173,2.459048912,0.406661289
SALFET_spec_0_LB_E,S1(=O)(=O)N(c2c([C@]31[C@H]([C@@H](N[C@@H]3c1ccccc1)C(=O)OC)c1ccccc1)cccc2)C,8,0,-27.474123,62.61703873,-0.29694,0.03219,-8.080153116,0.875934966,-3.602109075,8.956088082,0.724378192,1.380494348,3.22182976,1.767763383,1.916036353,13.4816895,14.4351136,-1775.769669,-1775.48273,-1775.746112,7.808011905,-0.64101895,4.224515427,3.583496477,1.519872187,0.657950062
SALYAF_spec_0_LB_E,O=C1NCCC[C@]21N[C@@H]([C@@]1(c3c(cccc3)NC1=O)[C@@H]2C(=O)OC)c1ccccc1,8,0,-24.39487839,64.03497314,-0.29219,0.04085,-7.950898966,1.11158569,-3.419656638,9.062484656,0.645190142,1.549930687,3.35108391,1.741581611,1.877849362,13.45550773,14.39692661,-1355.5816,-1355.295901,-1355.547825,7.774269769,-0.919065035,4.346667402,3.427602367,1.351432822,0.739955389
SALYEJ_spec_0_LB_E,C1(=O)[C@@H]2[C@@H]([C@@H](N[C@@H]2c2ccccn2)c2ccc(cc2)OC)C(=O)N1c1ccccc1,8,0,-45.39685059,27.92334557,-0.29807,0.03312,-8.110901998,0.901241568,-3.604830215,9.012143566,0.720960601,1.387038347,3.191080878,1.726961499,1.852660811,13.44088761,14.37173806,-1317.193573,-1316.901293,-1317.164486,7.953347992,-0.791497992,4.372422992,3.580925,1.466352167,0.681964417
SANJOG_spec_0_BB,Cc1c(C(C[N+]([O-])=O)C[N+]([O-])=O)c(N=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)n(C5=CC=CC=C5)n1,4,0,-22.83181381,93.60510254,-0.28454,-0.00301,-7.742731756,-0.081906314,-3.912319035,7.660825442,0.998994191,1.001006822,3.55925112,1.861742263,2.026942037,13.57566838,14.54601928,-2114.06527,-2113.798354,-2114.071319,7.263158042,0.164601759,3.549278142,3.713879901,1.943057625,0.514652776
SANQAB_spec_0_LB_E,c1(ccccc1)S(=O)(=O)[C@@H]1[C@@H]([C@H](c2ccc(cc2)OC)N[C@@H]1C(=O)OC)C(=O)OC,8,0,-19.19433403,28.82994652,-0.29918,0.01141,-8.141106652,0.310482074,-3.915312289,8.451588726,0.906910571,1.102644551,3.160876224,1.750890991,1.85773521,13.46481711,14.37681246,-1793.664426,-1793.37006,-1793.65826,8.010110972,-0.167785492,4.088948232,3.92116274,1.88013107,0.531877812
SANXOU_spec_0_LB_E,C1C(=O)N[C@@H]2CC(=O)C[C@H]([C@@]12O)OCC,8,0,19.02434349,-15.82610798,-0.33599,0.04145,-9.142758286,1.12791253,-4.007422878,10.27067082,0.781810576,1.279082212,2.15922459,1.522164986,1.644823862,13.2360911,14.16390111,-745.81392,-745.471637,-745.770017,9.313999626,-1.194662094,5.25433086,4.059668766,1.568316778,0.637626284
SAPFEV_spec_0_BB,COc1ccc(/C=C(C(OCC)=O)\N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,4,0,-59.9717598,49.81702805,-0.24004,0.01579,-6.531824456,0.429668006,-3.051078225,6.961492462,0.668612254,1.495635166,4.77015842,1.816592262,2.03735195,13.53051838,14.5564292,-1781.876834,-1781.651119,-1781.870254,6.142021151,-0.179051012,3.160536081,2.981485069,1.406288837,0.711091473
SAXBIE_spec_1_LB_E,O=C1Nc2c([C@@]31[C@@]1(C(=O)Nc4c1cccc4)[C@@H]([C@H](N3)C(=O)OC)c1ccccc1)cccc2,8,0,-33.27596664,62.01100922,-0.29842,0.023,-8.120425988,0.6258622,-3.747281894,8.746288188,0.802747479,1.245721757,3.181556888,1.752543716,1.881692229,13.46646983,14.40076947,-1468.677775,-1468.386509,-1468.662529,7.925755632,-0.414865004,4.170310318,3.755445314,1.690925666,0.591392052
SAYYOH_spec_0_BA_2H,S=C(NC([C@@H](C)Oc1c(Cl)cc(Cl)cc1)=O)NC2=NC(OC)=CC(Cl)=N2,2,0,-35.64263535,-85.35743713,-0.30357,-0.01463,-8.260564698,-0.398102782,-4.32933374,7.862461916,1.191937769,0.838969975,3.041418178,1.645270687,2.821196422,13.3591968,15.34027367,-2803.011407,-2802.712729,-2803.033386,8.127446529,0.598079361,3.764683584,4.362762945,2.527928322,0.395580836
SAZGEH_spec_0_LB_E,Clc1ccc2NC(=O)[C@@]3(c2c1)[C@@H]([C@@](NC3)(c1ccccc1)C(=O)OC)C(=O)OCC,8,0,-26.00258446,35.66742706,-0.30095,0.02543,-8.18927083,0.691985902,-3.748642464,8.881256732,0.79112229,1.264027083,3.112712046,1.728686568,1.835626603,13.44261268,14.35470385,-1796.938372,-1796.642568,-1796.920551,8.049240965,-0.484934359,4.267087662,3.782153303,1.676164722,0.596600076
SEBLIV_spec_0_LB_E,N1[C@@H](CCC1)C(=O)NNC(=O)[C@H]1NCCC1,8,0,42.41184998,-28.70977592,-0.30995,0.06726,-8.43417343,1.830238764,-3.301967333,10.26441219,0.531106315,1.882862192,2.867809446,1.551101338,1.739055205,13.26502745,14.25813245,-761.404772,-761.089256,-761.329873,8.585632082,-2.038106649,5.311869365,3.273762717,1.008827739,0.991249508
SEFZEL_spec_0_LB_E,Clc1cccc([C@H]2N[C@H]([C@@](F)([C@H]2C(=O)OC)c2ncccc2)C(=O)OC)c1,8,0,-36.37727737,-1.236569166,-0.31176,0.02162,-8.483426064,0.588310468,-3.947557798,9.071736532,0.85888807,1.164296064,2.818556812,1.68383111,1.903396941,13.39775723,14.42247419,-1705.402585,-1705.096682,-1705.384546,8.324048894,-0.490866445,4.407457669,3.916591225,1.740196727,0.574647673
SEJYAI_spec_0_LB_E,S(=O)(=O)([C@H]1C[C@H](C(=O)OC)N[C@@H]1c1ccccc1)c1ccccc1,8,0,-29.12295151,-2.137192011,-0.319,0.01035,-8.6804366,0.28163799,-4.199399305,8.96207459,0.983865641,1.016398945,2.621546276,1.668801266,1.836397652,13.38272738,14.3554749,-1451.249117,-1450.935641,-1451.243012,8.530120826,-0.166125597,4.348123212,4.181997615,2.011109529,0.49723796
SEKQAD_spec_0_BA_2H,Fc1c(NC(=O)NC(=O)c2c(nn(C)c2)C)c(F)ccc1,2,0,-27.91955757,-94.61857605,-0.31939,0.01635,-8.691049046,0.44490639,-4.123071328,9.135955436,0.930374349,1.074836168,2.61093383,1.56478392,1.684109109,13.27871003,14.20318635,-1071.848687,-1071.531865,-1071.836656,8.621170171,-0.327380353,4.474275262,4.146894909,1.921734401,0.520363272
SENBET_spec_0_BA_1H,O(C[C@@]1([C@H]2OC(O[C@H]2[C@@H](C1)O)(C)C)O)Cc1ccc(OC)cc1,1,0,15.47936726,2.778390169,-0.30009,0.0523,-8.165869026,1.42315622,-3.371356403,9.589025246,0.592658988,1.68731095,3.13611385,1.692588333,1.840937215,13.40651445,14.36001446,-1113.652466,-1113.353716,-1113.60201,8.12940575,-1.372978398,4.751192074,3.378213676,1.200996241,0.832642073
SEPPIP_spec_0_LB_E,C1(=O)[C@]2(CC[C@H](C)N2)c2c(C=C1)cccc2,8,0,-2.272150755,-35.79475784,-0.30695,-0.01664,-8.35253923,-0.452797696,-4.402668463,7.899741534,1.226843278,0.815100036,2.949443646,1.554492485,1.675542409,13.2684186,14.19461965,-672.51612,-672.211738,-672.536326,8.282660355,0.549833548,3.866413403,4.416246952,2.522135517,0.396489401
SEPQAI_spec_0_LB_E,C1CC[C@@]2(C=C(C(=O)C(=C2)C)C)N1,8,0,14.08689404,-61.68535614,-0.31324,-0.00216,-8.523698936,-0.058776624,-4.29123778,8.464922312,1.08770766,0.919364675,2.77828394,1.507909525,1.891461673,13.22183564,14.41053892,-558.181765,-557.869307,-558.18617,8.502419621,0.119866217,4.191276702,4.311142919,2.217218594,0.451015521
SEPQEJ_spec_0_BA_2H,O=C(NCCc1ccc(O)cc1)NCCc1ccc(O)cc1,2,0,-2.634655237,-17.65140343,-0.28909,0.05799,-7.866543626,1.577989086,-3.14427727,9.444532712,0.523396967,1.910595711,3.43543925,1.642454155,1.738366171,13.35638027,14.25744342,-995.110906,-994.820692,-995.052776,7.89712924,-1.581798682,4.739463961,3.157665279,1.051896385,0.950663976
SEPQIN_spec_0_BA_2H,O=C(NCCc1ccc(c(OC)c1)OC)NCCc1ccc(c(OC)c1)OC,2,0,1.048492551,26.754076,-0.27427,0.06747,-7.463270678,1.835953158,-2.81365876,9.299223836,0.425663247,2.349274944,3.838712198,1.757054693,1.916902591,13.47098081,14.43597984,-1302.771366,-1302.500404,-1302.704695,7.373255367,-1.814211249,4.593733308,2.779522059,0.840900239,1.189201707
SEPQOT_spec_0_BA_2H,Oc1ccc(cc1O)CCNC(=O)NCCc1ccc(O)c(O)c1,2,0,-19.7348175,-16.07040405,-0.28607,0.05731,-7.784365198,1.559485334,-3.112439932,9.343850532,0.518377424,1.929096358,3.517617678,1.659982467,1.770777486,13.37390858,14.28985473,-1145.582642,-1145.294595,-1145.526259,7.838162136,-1.534260366,4.686211251,3.151950885,1.06000283,0.943393707
SEPZIY_spec_2_LB_C,c1(ccccc1)[C@@H]1COCC2=NN([C]N12)c1c2ccc(c1)CCc1ccc(cc1)CC2,7,0,-22.17803764,77.79769135,-0.4013,-0.12076,-10.91993482,-3.286048664,-7.102991742,7.633886156,3.304509044,0.302616814,0.382048056,2.166137176,1.76346141,13.88006329,14.28253866,-1283.775772,-1283.382649,-1283.908942,10.6974272,3.623742138,3.536842532,7.16058467,7.24855183,0.137958591
SERVAO_spec_0_LB_E,Brc1ccc(cc1)[C@H]1[C@@](C(=O)OC)(NC(=O)c2ccccc2)[C@H]([C@@H](N1)C(=O)OC)c1ccccc1,8,0,-22.51822281,70.41925812,-0.3174,0.01897,-8.63689836,0.516200258,-4.060349051,9.153098618,0.900593073,1.110379405,2.665084516,1.800178917,1.854213416,13.51410503,14.37329066,-4103.882859,-4103.572035,-4103.870181,8.457956194,-0.344986129,4.401471161,4.056485032,1.869269412,0.534968365
SESMEL_BA_2H,O=C1C(=C1Nc1ccccc1)Nc1ccccc1,2,0,-42.63563538,-117.4566193,-0.27079,0.03773,-7.368575006,1.026686122,-3.170944442,8.395261128,0.598843115,1.669886444,3.93340787,1.512443987,1.80505084,13.2263701,14.32412809,-763.499867,-763.232523,-763.4642,7.274804522,-0.970549004,4.122676763,3.152127759,1.20503134,0.829853936
SESMIP_BA_2H,O=C1C(=C1Nc1ccc(cc1)C(C)(C)C)Nc1ccc(cc1)C(C)(C)C,2,0,17.2337532,49.38657761,-0.26392,0.04362,-7.181632688,1.186961268,-2.99733571,8.368593956,0.53677006,1.862995116,4.120350188,1.750148942,1.942379471,13.46407506,14.46145672,-1078.035882,-1077.77808,-1077.997735,7.015153343,-1.038033276,4.026593309,2.988560033,1.109062971,0.901662058
SESMUB_BA_2H,FC(F)(F)c1ccc(NC2=C(Nc3ccc(cc3)C(F)(F)F)C2=O)cc1,2,0,-68.55203247,-99.83926392,-0.29281,0.0094,-7.967770034,0.25578716,-3.855991437,8.223557194,0.904029097,1.106159087,3.334212842,1.599501165,1.785864022,13.31342728,14.30494127,-1437.709568,-1437.421532,-1437.702952,7.83786281,-0.180030623,4.008946717,3.828916094,1.828485072,0.546900828
SESQEN_spec_0_BA_2H,S=C(Nc1ccc(OC)cc1)NC(=O)c1c(cccc1)C,2,0,-35.47961044,-51.82836914,-0.27871,-0.00798,-7.584089294,-0.217146972,-3.900618133,7.366942322,1.032641573,0.96839022,3.717893582,1.615042406,1.809041681,13.32896852,14.32811893,-1277.542919,-1277.268471,-1277.557107,7.468114307,0.386075343,3.541019482,3.927094825,2.177631872,0.45921444
SESQIR_spec_1_LB_E,N1[C@@H](CCC1)C(=O)NCc1nnn[nH]1,8,0,37.82975006,-94.82276917,-0.34196,0.05303,-9.305210344,1.443020542,-3.931094901,10.74823089,0.718886079,1.391040985,1.996772532,1.457775093,1.592623888,13.17170121,14.11170113,-677.716927,-677.371044,-677.66205,9.411960666,-1.493279998,5.452620332,3.959340334,1.437508476,0.695648072
SESQOX_spec_0_BA_2H,C(=S)(NC(=O)c1cccc(c1)Oc1c(cc(cc1)C(F)(F)F)Cl)Nc1nc(cc(C)n1)C,2,0,-67.17390442,-22.31687546,-0.29471,-0.01731,-8.019471694,-0.471029334,-4.245250514,7.54844236,1.193766281,0.83768491,3.282511182,1.722237661,3.032105984,13.43616378,15.55118323,-2337.406724,-2337.115878,-2337.430218,7.914326844,0.639304632,3.637511106,4.276815738,2.514240139,0.397734482
SESVER_spec_0_BB,Cc1ccc(N=P(c2ccccc2)(c3ccccc3)CP(c4ccccc4)(c5ccccc5)=Nc6ccc(C)cc6)cc1,4,0,-4.738739491,110.5455551,-0.25223,0.01712,-6.863531422,0.465859168,-3.198836127,7.32939059,0.698049343,1.432563486,4.438451454,1.910814103,2.043272421,13.62474022,14.56234967,-2300.10993,-2299.867064,-2300.101638,6.608723872,-0.225636929,3.417180401,3.191543472,1.490402691,0.670959604
SESVIV_spec_0_BB,CP(CP(C)(C)=Nc1ccc([N+]([O-])=O)cc1)(C)=Nc2ccc([N+]([O-])=O)cc2,4,0,0.05126445,-0.231397614,-0.29759,-0.02007,-8.097840526,-0.546132798,-4.321986662,7.551707728,1.236777785,0.808552686,3.20414235,1.731516417,1.960332202,13.44544253,14.47940945,-1863.607588,-1863.320255,-1863.628252,7.818733196,0.56229637,3.628218413,4.190514783,2.419977541,0.413226976
SEVSAO_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)C(C)(C)C)cccc1,2,0,33.23944855,-64.20798492,-0.30016,0.00352,-8.167773824,0.095784128,-4.035994848,8.263557952,0.985607804,1.014602356,3.134209052,1.557998415,2.094884676,13.27192453,14.61396192,-1509.51951,-1509.221689,-1509.522005,8.104126359,0.067892443,4.018116958,4.086009401,2.077524497,0.481342098
SEWDOQ_spec_0_BA_2H,c1(c(cccc1)Cl)C(=O)NC(=S)Nc1ccccc1OC,2,0,-48.99975586,-90.04634857,-0.28563,-0.00781,-7.772392182,-0.212521034,-3.992456608,7.559871148,1.054231577,0.948558193,3.529590694,1.581062921,1.820207069,13.29498904,14.33928431,-1697.829519,-1697.5488,-1697.843045,7.638756997,0.368061396,3.6353478,4.003409196,2.204367515,0.453644863
SEWFAD_spec_0_BA_2H,c1cccc2c1[C@@H](NC1=C(C(=O)C1=O)N[C@@H]1c3ccccc3C[C@@H]1O)[C@H](C2)O,2,0,-37.7247467,20.2647419,-0.29851,0.01375,-8.122875014,0.37415675,-3.874359132,8.497031764,0.883288371,1.132133099,3.179107862,1.704102787,1.831344886,13.4180289,14.35042213,-1260.809444,-1260.518702,-1260.801738,7.911496859,-0.209691048,4.060593954,3.850902905,1.826020202,0.547639067
SEWSOF_spec_0_BA_2H,C(=S)(Nc1cc(Br)ccc1)NC(=O)c1c(cccc1)Cl,2,0,-53.08213806,-125.3133469,-0.30283,-0.0203,-8.240428262,-0.55239142,-4.396409841,7.688036842,1.257045192,0.795516348,3.061554614,1.545841977,2.950811038,13.25976809,15.46988828,-4156.910937,-4156.604367,-4156.937172,8.342198898,0.713891079,3.814153909,4.528044989,2.687777146,0.372054655
SEYNUI_spec_0_BA_2H,[nH]1c2ccccc2c(c1)CCNC(=O)Nc1ccccc1OC,2,0,-19.26274681,-22.14370155,-0.27559,0.0466,-7.499189726,1.26805124,-3.115569243,8.767240966,0.553581893,1.806417464,3.80279315,1.644265377,1.858226221,13.35819149,14.37730347,-1012.124164,-1011.848109,-1012.079057,7.511843027,-1.22742462,4.369633823,3.142209204,1.129783304,0.885125489
SEZLOA_spec_0_LB_E,O=C1N[C@@]2(O[C@@H](CCC2)C)[C@H](OC)C1,8,0,47.64062881,-32.19528198,-0.33099,0.09063,-9.006701286,2.466169182,-3.270266052,11.47287047,0.466083884,2.145536533,2.29528159,1.564198584,1.81580631,13.2781247,14.33488356,-671.793894,-671.457405,-671.70918,9.156336775,-2.30518654,5.730761657,3.425575117,1.02382245,0.976731854
SEZROF_spec_0_BA_2H,S=C(NC(=O)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1,2,0,-54.14507675,-82.38774109,-0.30232,-0.00915,-8.226550448,-0.24898431,-4.237767379,7.977566138,1.125573392,0.888436069,3.075432428,1.579469128,1.819772142,13.29339524,14.33884939,-2082.227612,-2081.930103,-2082.243731,8.095636403,0.438620557,3.828507923,4.26712848,2.378000232,0.420521405
SEZWOK_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(c(cc1)Cl)Cl,2,0,-58.07155991,-132.0711517,-0.30418,-0.01376,-8.277163652,-0.374428864,-4.325796258,7.902734788,1.183926436,0.844647074,3.024819224,1.542886065,1.772210298,13.25681218,14.29128754,-2962.12055,-2961.821143,-2962.122531,8.14728364,0.053905783,4.046688928,4.100594712,2.077609286,0.481322454
SIBZUB_spec_0_LB,O1[C@@H]2C[C@@H]([C@H]1c1c2cccc1)c1cccc2c1[n+]([O-])ccc2,6,0,-41.75352478,-18.84057999,-0.2784,-0.01248,-7.57565376,-0.339598272,-3.957626016,7.236055488,1.082274985,0.923979593,3.726329116,1.612656998,2.197323276,13.32658311,14.71640052,-938.193987,-937.920636,-938.210185,7.438263401,0.440770257,3.498746572,3.939516829,2.217907546,0.450875422
SIDCAM_spec_0_LB_E,FC([C@@]1([C@H]([C@@H](N[C@@]1(C(=O)OC)C)c1ccc(cc1)Br)C(=O)c1ccc(Cl)cc1)C)(F)F,8,0,-14.06741905,38.46463013,-0.31731,-0.02491,-8.634449334,-0.677835974,-4.656142654,7.95661336,1.362367595,0.734016284,2.667533542,1.752591578,1.796171097,13.46651769,14.31524834,-4464.896882,-4464.584839,-4464.930096,8.49112689,0.90379944,3.793663725,4.697463165,2.908291533,0.343844483
SIDCEQ_spec_0_LB_E,Brc1ccc([C@@H]2N[C@](C)(C(OCC)=O)[C@H](C(c3ccc([N+]([O-])=O)cc3)=O)[C@@]2(C)C(F)(F)F)cc1,8,0,-16.44240952,63.67851639,-0.32669,-0.05945,-8.889692266,-1.61771773,-5.253704998,7.271974536,1.897793788,0.526927639,2.41229061,1.789887183,1.816770809,13.5038133,14.33584806,-4249.129179,-4248.806592,-4249.191298,8.778043892,1.690344957,3.543849468,5.234194424,3.865399973,0.25870544
SIDCIU_spec_0_LB_E,Clc1ccc(cc1)C(=O)[C@H]1[C@]([C@](N[C@H]1c1ccc(cc1)Br)(C(=O)OCC)CC)(C)C(F)(F)F,8,0,-15.72862244,64.67136383,-0.31993,-0.01291,-8.705743202,-0.351299174,-4.528521188,8.354444028,1.227341046,0.814769459,2.596239674,1.790624395,1.829277442,13.50455051,14.34835469,-4543.532769,-4543.219619,-4543.554981,8.52124991,0.604419617,3.958415146,4.562834764,2.629772309,0.380261058
SIFDER_spec_0_BA_2H,C(=O)(N[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)OC)CC(C)C,2,0,54.80149841,56.12177658,-0.31274,0.06207,-8.510093236,1.689011598,-3.410540819,10.19910483,0.570235764,1.753660613,2.79188964,1.831787025,2.04508629,13.54571314,14.56416354,-1454.393849,-1454.087275,-1454.331494,8.342307744,-1.696766847,5.019537295,3.322770448,1.099782988,0.909270293
SIFJUM_spec_0_BB,Br[C@H]([C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1c2cc(OC)ccc2ncc1)C,4,0,35.74729538,49.54814148,-0.29787,0.00092,-8.105459718,0.025034488,-4.040212615,8.130494206,1.003833073,0.996181563,3.196523158,1.72864434,1.846757137,13.44257046,14.36583438,-3611.394614,-3611.101714,-3611.398897,7.97021906,0.116546426,3.926836317,4.043382743,2.081694103,0.480377976
SIGBAL_spec_0_BA_2H,O=C(NCC(=O)O)NCC(=O)O,2,0,44.17093658,-121.6860886,-0.34722,0.0629,-9.448342308,1.71159706,-3.868372624,11.15993937,0.670447494,1.491541112,1.853640568,1.344855948,1.551096147,13.05878206,14.07017339,-681.101095,-680.749817,-681.030034,9.558766169,-1.933669295,5.746217732,3.812548437,1.264790708,0.790644645
SIGBEP_spec_0_BA_2H,O=C(NCCC(=O)O)NCCC(=O)O,2,0,36.23920059,-108.0697327,-0.3411,0.06601,-9.28180854,1.796224514,-3.742792013,11.07803305,0.632264409,1.581616781,2.020174336,1.486271037,1.632463064,13.20019715,14.15154031,-759.733454,-759.3903,-759.661485,9.337700756,-1.958377247,5.648039001,3.689661754,1.205161992,0.829763971
SIGBIT_spec_0_BA_2H,N(C(=O)NCCCC(=O)O)CCCC(=O)O,2,0,41.39162827,-77.15218353,-0.33288,0.0693,-9.058130832,1.88575002,-3.586190406,10.94388085,0.587577743,1.701902448,2.243852044,1.529469057,1.753021969,13.24339517,14.27209921,-838.367085,-838.03286,-838.29093,9.094730165,-2.072284167,5.583507166,3.511222999,1.104027145,0.905774831
SIGBOZ_spec_0_BA_2H,O=C(NCC(=O)NCC(=O)O)NCC(=O)NCC(=O)O,2,0,15.20636559,-106.5142746,-0.33191,0.05419,-9.031735774,1.474585766,-3.778575004,10.50632154,0.679478017,1.471717958,2.270247102,1.557102794,1.689759505,13.27102891,14.20883675,-1097.164081,-1096.832123,-1097.103347,9.033041921,-1.652657168,5.342849544,3.690192377,1.274368636,0.7847023
SIGJOK_spec_0_LB_E,N1[C@H]([C@@H](CC1=O)C(F)(F)F)C(=O)O,8,0,39.28888321,-122.9128876,-0.35444,0.03802,-9.644808616,1.034577428,-4.305115594,10.67938604,0.867747462,1.152409017,1.65717426,1.348122636,1.489554772,13.06204875,14.00863202,-812.352989,-811.989596,-812.307509,9.88843228,-1.237574472,5.563003376,4.325428904,1.681585822,0.594676755
SIGWOV_spec_1_LA,O[C@@H](c1c2cc(OC)ccc2ncc1)[C@H](C[C@H](CC3)[C@@H](C=C)C4)[N@+]43Cc5c(cccc6)c6cc7ccccc57,5,1,39.71192551,113.1697083,-0.36674,-0.11714,-9.979508836,-3.187543396,-6.583526116,6.79196544,3.190741804,0.313406744,1.32247404,2.010602478,1.904976177,13.72452859,14.42405342,-1614.562373,-1614.203064,-1614.687753,9.777300923,3.411765332,3.182767795,6.594533127,6.831768757,0.146374978
SIGXAI_spec_2_LA,O[C@H](c1ccnc2ccc(OC)cc12)[C@H]3[N@+]4(Cc5c([C@@H]6C[C@H]7CC6)c7cc8c5[C@@H]9C[C@H]8CC9)C[C@H](C=C)[C@@H](CC4)C3,5,1,59.28131866,118.6323776,-0.38875,-0.0926,-10.57843175,-2.51977564,-6.549103695,8.05865611,2.661160783,0.375775867,0.723551126,1.989648515,1.939634974,13.70357463,14.45871222,-1695.619082,-1695.237455,-1695.718933,10.38460495,2.717085501,3.833759723,6.550845224,5.596800041,0.178673526
SIGXOW_spec_1_LA,O[C@H]([C@@H]1[N@+]2(Cc(c3c4cccc5ccccc45)ccc6c3cccc6)C[C@H](C=C)[C@@H](CC2)C1)c7c8cc(OC)ccc8ncc7,5,1,44.72404099,119.4095917,-0.38192,-0.09914,-10.39257789,-2.697738196,-6.545158042,7.694839692,2.783624839,0.359243813,0.909404988,1.991559495,1.942255304,13.70548561,14.46133255,-1845.638244,-1845.262561,-1845.746659,10.22286039,2.950123931,3.636368228,6.586492159,5.965000825,0.16764457
SIJHEB_spec_0_BA_2H,O(c1ccc(NC(=O)Nc2cnccc2)cc1)c1ccc(NC(=O)Nc2cccnc2)cc1,2,0,-65.03995514,-12.6834774,-0.27973,0.02848,-7.611844922,0.774980672,-3.418432125,8.386825594,0.696668725,1.435402457,3.690137954,1.74629618,1.834527776,13.4602223,14.35360502,-1480.856581,-1480.582118,-1480.828943,7.468522478,-0.752068673,4.110295576,3.358226902,1.371882839,0.72892522
SIKDIC_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1Cl)NC(Oc2ccccc2)=O,2,0,-27.76561356,-125.5945206,-0.32118,-0.04166,-8.739757452,-1.133626924,-4.936692188,7.606130528,1.602058344,0.624196992,2.562225424,1.591228971,1.950148416,13.30515509,14.46922566,-1863.055595,-1862.737906,-1863.097939,8.644762455,1.152239522,3.746261466,4.898500988,3.202567699,0.312249449
SIKDOI_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1Cl)NC(c2ccc([N+]([O-])=O)cc2)=O,2,0,-26.37726021,-123.6963425,-0.32802,-0.06662,-8.925883428,-1.812823468,-5.369353448,7.11305996,2.026550923,0.493449234,2.376099448,1.605048643,1.867388232,13.31897476,14.38646548,-1992.338831,-1992.015908,-1992.40634,8.787186922,1.837014403,3.47508626,5.312100662,4.06010259,0.246299195
SILTOW_spec_0_BA_2H,O=C(Nc1cccc([N+]([O-])=O)c1)Nc2cccc([N+]([O-])=O)c2,2,0,-24.91693878,-122.2067871,-0.32306,-0.03712,-8.790914884,-1.010087168,-4.900501026,7.780827716,1.543210516,0.647999732,2.511067992,1.580219553,1.684150296,13.29414567,14.20322754,-1096.425575,-1096.106268,-1096.459778,8.6887905,0.930711514,3.879039493,4.809751007,2.981885695,0.335358261
SILTUC_spec_0_BA_2H,c1(c(cccc1)OC)NC(=O)Nc1c(cccc1)OC,2,0,-38.32843781,-54.36320877,-0.27288,0.04576,-7.425446832,1.245193664,-3.090126584,8.670640496,0.550644575,1.816053485,3.876536044,1.581101523,1.807487981,13.29502764,14.32656523,-916.452604,-916.183299,-916.409525,7.328166077,-1.172239901,4.250202989,3.077963088,1.114518153,0.897248732
SIMDOI_spec_0_BA_2H,o1cccc1C(=O)NC(=S)Nc1nc(ccc1)C,2,0,-3.061547995,-129.6787109,-0.28742,-0.00823,-7.821100588,-0.223949822,-4.022525205,7.597150766,1.064919568,0.939038055,3.480882288,1.525427254,3.197279015,13.23935337,15.71635626,-1176.840015,-1176.555403,-1176.851782,7.744690977,0.320196544,3.712247217,4.03244376,2.190129285,0.45659405
SINMAE_spec_1_BA_1H,Oc1c(c2c(O)ccc3c2ccc(c3)C(=O)O)c2c(cc1)cc(cc2)C(=O)O,1,0,-77.79383087,11.71290016,-0.29773,-0.01387,-8.101650122,-0.377422118,-4.23953612,7.724228004,1.163460381,0.859504987,3.200332754,1.668628877,1.761328672,13.38255499,14.28040592,-1298.251325,-1297.961055,-1298.268567,7.898653078,0.469178959,3.71473706,4.183916018,2.356176624,0.4244164
SIQZOK_spec_0_LB_E,O(C1([C@@H]2C[C@](C#N)([C@H](c3ccc(cc3)Br)N2)C)OO1)C,8,0,-4.954311371,-34.51581192,-0.31837,0.02818,-8.663293418,0.766817252,-3.948238083,9.43011067,0.826532397,1.20987393,2.638689458,1.574842948,1.663327683,13.28876906,14.18240493,-3451.821518,-3451.505385,-3451.792376,8.602421516,-0.792994619,4.697708068,3.904713449,1.622789975,0.616222688
SISCUV_spec_0_LB_E,O(C(=O)[C@@]1(N[C@H](c2ccccc2)[C@@](C#N)(c2ccccc2)C1)C)C,8,0,-21.44095039,16.28125763,-0.32012,0.03382,-8.710913368,0.920289548,-3.89531191,9.631202916,0.787723767,1.269480549,2.591069508,1.672791925,1.781730351,13.38671804,14.3008076,-1034.153476,-1033.839774,-1034.124425,8.536270603,-0.790518381,4.663394492,3.872876111,1.608181486,0.621820366
SISDEG_spec_0_LB_E,[C@@H]1(C[C@H](N[C@H]1c1ccc(Br)cc1)C(=O)OC)C#N,8,0,5.456376553,-72.02745056,-0.3215,0.03396,-8.7484651,0.924099144,-3.912182978,9.672564244,0.791164332,1.263959913,2.553517776,1.524112546,1.638780029,13.23803866,14.15785727,-3337.39772,-3337.077303,-3337.369233,8.718995154,-0.775171152,4.747083153,3.971912001,1.661660902,0.601807504
SISSOE01_spec_0_BA_2H,O=C(Nc1nn(c(C)c1)C(=O)Nc1ccc(cc1)C)Nc1ccc(C)cc1,2,0,-67.3285675,-15.17927074,-0.28577,0.02998,-7.776201778,0.815797772,-3.480202003,8.59199955,0.704830459,1.418780909,3.525781098,1.704697856,1.864303157,13.41862397,14.3833804,-1199.078367,-1198.797125,-1199.054969,7.652988559,-0.636692337,4.144840448,3.508148111,1.484629303,0.673568815
SITKUC_spec_0_BA_2H,c1cc(ccc1C(=O)NC(=S)NCc1ncccc1)c1ccccc1,2,0,-61.55397797,-24.67783546,-0.29414,-0.01188,-8.003961196,-0.323271432,-4.163616314,7.680689764,1.128524999,0.886112404,3.29802168,1.662612496,3.223002407,13.37653861,15.74207965,-1410.106356,-1409.811749,-1410.124683,8.01666892,0.498703328,3.758982796,4.257686124,2.41127615,0.414718157
SIWBAD_spec_0_LB,S(=O)(=O)(c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1,6,0,26.25665855,-139.3214264,-0.31624,-0.04258,-8.605333136,-1.158661412,-4.881997274,7.446671724,1.600305362,0.624880741,2.69664974,1.50674253,1.770815156,13.22066865,14.2898924,-1194.357131,-1194.043028,-1194.361534,8.547182374,0.119811794,4.21368529,4.333497084,2.228357802,0.448760966
SIYVAY_spec_0_BA_2H,S=C(NC(=O)c1ccccc1C)Nc1ccc(cc1C)C,2,0,-21.48278618,-26.54614258,-0.29636,-0.00206,-8.064370504,-0.056055484,-4.060212994,8.00831502,1.029263304,0.97156869,3.237612372,1.633258099,2.687726609,13.34718421,15.20680386,-1241.649192,-1241.355289,-1241.657327,7.997512094,0.221364739,3.888073678,4.109438417,2.171703201,0.460468079
SIYVEC_spec_0_BA_2H,S=C(NC(=O)c1c(cccc1)C)Nc1ncccc1C,2,0,-30.14793015,-69.83364105,-0.30147,-0.00663,-8.203420758,-0.180411582,-4.19191617,8.023009176,1.095110375,0.913149964,3.098562118,1.595093026,2.903108491,13.30901914,15.42218574,-1218.371532,-1218.071627,-1218.383935,8.160834917,0.337502994,3.911665961,4.249168956,2.307896046,0.433295079
SIZKUK_spec_1_LB_C,N1([C]N([C@H]2[C@@H]1[C@@H]1c3c(cccc3)[C@H]2c2ccccc12)C)C,7,0,-30.17658806,10.26714802,-0.42226,-0.10316,-11.49028576,-2.807128024,-7.148706894,8.68315774,2.94270885,0.339822949,-0.188302888,2.367140569,1.597260383,14.08106668,14.11633763,-844.794496,-844.365332,-844.904469,11.67815327,2.992519292,4.342816989,7.335336281,6.194960379,0.161421533
SIZLAR_spec_1_LB_C,N1([C]N(C)[C@H]2[C@@H]1[C@H]1c3c([C@@H]2C1)cccc3)C,7,0,-3.50129962,-37.46306229,-0.43865,-0.10478,-11.93628061,-2.851210492,-7.393745551,9.085070118,3.008643443,0.33237571,-0.634297734,2.410037828,1.502078648,14.12396394,14.02115589,-653.039704,-652.591793,-653.148753,12.18828539,2.967375959,4.610454713,7.577830672,6.227532994,0.16057723
SIZMAP_spec_0_LB_E,N1C(=O)C[C@@H]([C@@H]1CC1CCCCC1)O,8,0,55.45812225,-11.61645412,-0.32915,0.08818,-8.95663231,2.399501252,-3.278565529,11.35613356,0.473268118,2.112967176,2.345350566,1.577114195,1.760348062,13.29104031,14.27942531,-635.895885,-635.561001,-635.814223,9.112662478,-2.222137347,5.667399912,3.445262565,1.047202803,0.95492487
SLFURE_spec_1_BA_2H,O=S(C1=C(N(C)C)C=C[NH+]=C1)(NC(NC(C)C)=O)=O,2,1,27.95707893,-38.38161469,-0.45133,-0.13876,-12.28132116,-3.775853864,-8.028587513,8.505467298,3.789222579,0.263906376,-0.979338286,2.129414209,1.542514509,13.84334032,14.06159175,-1273.336708,-1272.887913,-1273.480212,12.21234026,3.904944746,4.153697759,8.058642504,7.817338042,0.127920783
SOBPEE_spec_0_BA_2H,O=C(Nc1nc(cc(n1)O)c1ccccc1)NCCCC,2,0,21.62347412,-36.00509262,-0.31723,-0.00606,-8.632272422,-0.164901084,-4.398586753,8.467371338,1.142477674,0.875290627,2.669710454,1.635724146,1.841521795,13.34965026,14.36059904,-952.00886,-951.696641,-952.020778,8.495916097,0.324305465,4.085805316,4.410110781,2.380078785,0.420154159
SOCBOC_spec_0_LB_E,[C@@]1([C@@H]2[C@H](C(=O)N1)CN(Cc1ccccc1)O2)(C#N)C(=O)OCC,8,0,-33.07675171,-7.257312298,-0.33125,0.03832,-9.01377625,1.042740848,-3.985517701,10.0565171,0.789754106,1.266216905,2.288206626,1.631433493,1.772488316,13.34535961,14.29156556,-1085.095858,-1084.76969,-1085.060424,8.875487915,-0.964208748,4.919848331,3.955639584,1.590199887,0.628851762
SOCCAP_spec_0_LB_E,C(=O)([C@]1(C[C@@H](C)C(=O)N1)CNC(=O)OC(C)(C)C)OC(C)(C)C,8,0,27.21020508,11.99782085,-0.33087,0.05893,-9.003435918,1.603567802,-3.699934058,10.60700372,0.645305328,1.549654026,2.298546958,1.726289991,1.795350397,13.44021611,14.31442764,-1112.374726,-1112.048045,-1112.321064,8.889447363,-1.460218147,5.174832755,3.714614608,1.333218129,0.750064808
SODGAU_spec_1_LA,C=C[C@@H](C1)[C@H](C2)CC[N@+]1(CC(OCC)=O)[C@@H]2[C@@H](c3c4ccccc4ncc3)OC,5,1,43.03202438,85.65612793,-0.40042,-0.09667,-10.89598879,-2.630526038,-6.763257413,8.26546275,2.767035084,0.361397658,0.405994088,1.872775807,1.787355809,13.58670192,14.30643305,-1268.22786,-1267.832276,-1268.330287,10.76439446,2.787182068,3.988606195,6.775788263,5.755307034,0.173752676
SOLPIT_spec_0_BA_2H,C(=O)(NC(=S)Nc1cccc2c1cccn2)c1ccccc1,2,0,-61.1906662,-73.53707886,-0.30278,-0.01655,-8.239067692,-0.45034867,-4.344708181,7.788719022,1.211783936,0.825229623,3.062915184,1.601805225,2.625859876,13.31573134,15.14493712,-1293.368083,-1293.068154,-1293.389391,8.161487991,0.579820511,3.79083374,4.370654251,2.51958011,0.396891528
SOVMEY_spec_0_LB_E,O=C1Nc2c([C@@]31N[C@H]([C@H]([C@@H]3c1ccccc1)/C=C/1\N3CC[C@@H](C1=O)CC3)c1ccccc1)cccc2,8,0,1.85777998,99.60407257,-0.29625,0.01146,-8.06137725,0.311842644,-3.874767303,8.373219894,0.89653812,1.11540154,3.240605626,1.834048164,2.069296282,13.54797428,14.58837353,-1513.521101,-1513.232358,-1513.519071,7.85710127,-0.055239142,3.956170206,3.900931064,1.923231607,0.519958177
SOWQIE_spec_0_BA_2H,Clc1cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c(Cl)c1F,2,0,-0.262091726,-149.795639,-0.31697,-0.01415,-8.625197458,-0.38504131,-4.505119384,8.240156148,1.231536169,0.811994016,2.676785418,1.542889751,1.652851078,13.25681587,14.17192832,-2116.960426,-2116.647811,-2116.97745,8.506691811,0.463246874,4.021722469,4.484969342,2.500787928,0.399873971
SOWRON_spec_1_LB_C,S1[C]N(C(=C1C)C)c1c(CC)cccc1CC,7,0,-7.819718361,-22.20078278,-0.44466,-0.14779,-12.09982112,-4.021572806,-8.060696965,8.078248318,4.021591873,0.248657753,-0.797838248,2.571265011,1.542817922,14.28519113,14.06189517,-1036.4117,-1035.97269,-1036.565456,11.94607671,4.183916018,3.881080348,8.064996366,8.379646974,0.11933677
SOYHAQ_spec_0_BA_1H,c1(c(ccc2ccccc12)O)c1c(O)c(/C=N/CCO)cc2c1cccc2,1,0,-68.76222992,16.63173103,-0.27217,-0.00676,-7.406126738,-0.183949064,-3.795037901,7.222177674,0.997089335,1.002919162,3.895856138,1.701502043,1.851968508,13.41542816,14.37104575,-1168.354497,-1168.091468,-1168.369716,7.157387331,0.414130297,3.371628517,3.785758814,2.125377948,0.470504552
SOYXUA_spec_1_BB,O(c1cc2c([C@H]([C@H]3[N@@]4CC[C@H](C3)[C@H](C=C)C4)O)ccnc2cc1)C,4,0,29.17386055,42.37882996,-0.29385,0.00296,-7.99606989,0.080545744,-3.957762073,8.076615634,0.969705712,1.031240703,3.305912986,1.710945908,1.832430177,13.42487202,14.35150742,-1036.535713,-1036.244611,-1036.537827,7.921292963,0.057524899,3.931884032,3.989408931,2.02388772,0.494098556
SUCMAG_spec_0_BA_2H,n1c(c2cc(c3ncccc3)cc(NC(=O)Nc3cc(cc(c3)c3ncccc3)c3ncccc3)c2)cccc1,2,0,-53.65734482,40.71291733,-0.28625,0.0057,-7.78926325,0.15510498,-3.817079135,7.94436823,0.917007665,1.090503425,3.512719626,1.827998818,1.963943608,13.54192493,14.48302085,-1675.760496,-1675.483938,-1675.757806,7.525530361,-0.073198666,3.799364514,3.726165848,1.827188715,0.547288844
SUCYOG_spec_1_BA_2H,O(C)c1ccc(N(c2ccc(cc2)OC)c2ccc(NC(=O)Nc3ccc(cc3)N(c3ccc(cc3)OC)c3ccc(OC)cc3)cc2)cc1,2,0,-14.00967693,107.4898148,-0.23557,0.03799,-6.410189498,1.033761086,-2.688214206,7.443950584,0.485393847,2.060182688,4.891793378,1.951964783,2.062035136,13.6658909,14.58111238,-2180.416378,-2180.186045,-2180.384056,6.267683396,-0.879526871,3.573605133,2.694078263,1.015509187,0.984727675
SUDQOZ_spec_0_BA_2H,C(=S)(Nc1c(cccc1)F)NC(=O)c1ccco1,2,0,11.38564777,-140.078598,-0.30071,-0.01887,-8.182740094,-0.513479118,-4.348109606,7.669260976,1.232586634,0.811301999,3.119242782,1.509290074,1.924133059,13.22321619,14.4432103,-1220.72917,-1220.431583,-1220.751976,8.097758892,0.620583189,3.738587851,4.35917104,2.54138366,0.393486436
SUHKEO_spec_0_BA_2H,O=C(c1nc(ccc1)C(=O)NC(=O)NCC)NC(=O)NCC,2,0,-14.36894989,-63.01651382,-0.34373,-0.02538,-9.353374522,-0.690625332,-5.021999927,8.66274919,1.455685875,0.686961395,1.948608354,1.6633795,1.807488021,13.37730561,14.32656527,-1080.456836,-1080.11152,-1080.485861,9.396531802,0.789810885,4.303360459,5.093171344,3.013969499,0.331788361
SUHNOB_spec_0_BA_2H,O=C(NC(=O)NCCCC)c1cc(C(=O)NC(=O)NCCCC)ccc1,2,0,11.99044418,13.68464279,-0.34345,-0.01533,-9.34575533,-0.417150762,-4.881453046,8.928604568,1.334395742,0.749402871,1.956227546,1.764690335,1.796260925,13.47861645,14.31533817,-1221.672994,-1221.328378,-1221.693119,9.377483822,0.547629425,4.414927199,4.962556624,2.789057116,0.358544109
SUKWIF_spec_1_BA_1H,Oc1c(c2ccccc2cc1CN[C@H](C(O)(c1ccccc1)c1ccccc1)c1ccccc1)c1c(O)c(cc2ccccc12)CN[C@H](C(O)(c1ccccc1)c1ccccc1)c1ccccc1,1,0,73.87548065,137.2841797,-0.29354,-0.00094,-7.987634356,-0.025578716,-4.006606536,7.96205564,1.0080874,0.991977482,3.31434852,2.09164415,2.127688991,13.80557026,14.64676624,-2804.440084,-2804.160022,-2804.45276,7.620879107,0.344931706,3.6379737,3.982905407,2.180270775,0.458658627
SULKUF_spec_0_BA_PA,P1(=O)(Oc2c3c4c(cccc4)ccc3cc(c2-c2c(cc3ccc4ccccc4c3c2O1)c1ccccc1)c1ccccc1)N[C@@H](C)c1ccccc1,3,0,24.01632118,134.0208282,-0.27833,-0.00607,-7.573748962,-0.165173198,-3.86946108,7.408575764,1.010499827,0.989609274,3.728233914,1.960518167,2.039666982,13.67444428,14.55874423,-2471.582155,-2471.314325,-2471.59912,7.288029262,0.461641401,3.413193931,3.874835332,2.199457334,0.454657603
SUNDEM_spec_1_LB_C,N1(N=C2N([C]1)[C@@H]1[C@H](OC2)[C@]2(C([C@@H]1CC2)(C)C)C)c1ccccc1,7,0,32.30422211,41.69126892,-0.45212,-0.12914,-12.30281817,-3.514080196,-7.908449182,8.788737972,3.558165499,0.281043701,-1.000835292,2.270453192,1.654243502,13.98437931,14.17332075,-977.764131,-977.314782,-977.901494,12.22741538,3.737839538,4.24478792,7.982627458,7.505951103,0.13322762
SUNLAR_spec_0_BA_1H,Oc1c(c2c(cc1)ccc1c2C=CCO1)c1c2c(ccc3OCC=Cc23)ccc1O,1,0,-30.4874382,53.93907928,-0.26269,0.00085,-7.148162666,0.02312969,-3.562516488,7.171292356,0.884884,1.130091628,4.15382021,1.71252868,1.924622245,13.42645479,14.44369949,-1302.509882,-1302.255801,-1302.516081,6.913899723,0.168683469,3.372608127,3.541291596,1.859205946,0.537864029
SUVLUQ_spec_0_BA_PA,P1(=O)(Oc2ccccc2-c2ccccc2O1)NC1CCCCC1,3,0,1.498211145,2.36008215,-0.3136,0.01391,-8.53349504,0.378510574,-4.077492233,8.912005614,0.932783463,1.072060173,2.768487836,1.66851493,1.754127404,13.38244104,14.27320465,-1319.929386,-1319.621515,-1319.920606,8.377600929,-0.238916092,4.308258511,4.069342419,1.921837754,0.520335287
SUVZIS_spec_0_BA_2H,S=C(Nc1ncccc1)NC(C)(C)C,2,0,39.37902832,-80.97810364,-0.2855,0.01608,-7.7688547,0.437559312,-3.665647694,8.206414012,0.818687249,1.221467663,3.533128176,1.506365355,3.426083119,13.22029147,15.94516036,-952.604922,-952.31911,-952.591269,7.777344657,-0.371517244,4.074430951,3.702913706,1.682636187,0.594305535
SUXKON_spec_0_LB_E,O(C(=O)[C@]1(C[C@]2(NC1=O)C(=O)c1cc(Cl)ccc1O2)CCCC(F)(F)F)C,8,0,-35.61585999,-12.62712097,-0.32716,-0.03472,-8.902481624,-0.944779808,-4.923630716,7.957701816,1.523187221,0.656518113,2.399501252,1.686607652,1.725382304,13.40053377,14.24445955,-1847.630468,-1847.306212,-1847.66994,8.823459718,1.074088381,3.874685669,4.948774049,3.160303401,0.316425315
SUYJIH_spec_0_BA_2H,N1([C@@H](CCC1)C(NC(=S)Nc1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1,2,0,25.62418365,93.39345551,-0.27217,0.02813,-7.406126738,0.765456682,-3.320335028,8.17158342,0.674570896,1.482423873,3.895856138,1.83379941,2.509654289,13.54772552,15.02873153,-1762.470916,-1762.205837,-1762.451238,7.213170701,-0.535465929,3.874318315,3.338852386,1.438696352,0.695073702
SUYWOZ_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1,2,0,-51.52880096,-123.0031738,-0.30451,-0.02738,-8.286143414,-0.745048132,-4.515595773,7.541095282,1.351965757,0.739663704,3.015839462,1.552248718,1.873808402,13.26617483,14.39288565,-1682.55782,-1682.257059,-1682.590886,8.184127875,0.899772152,3.642177862,4.541950014,2.832001993,0.353107096
SUZNIL_spec_0_BA_2H,O=C(Nc1ccc(OC)cc1)Nc2sc([N+]([O-])=O)cn2,2,0,-9.211102486,-131.9920654,-0.29426,-0.03324,-8.007226564,-0.904506936,-4.45586675,7.102719628,1.397686346,0.715468104,3.294756312,1.552566456,1.662798195,13.26649257,14.18187544,-1343.253736,-1342.962179,-1343.285372,7.93367415,0.86085985,3.53640715,4.397267,2.73384204,0.365785581
SUZWOA_spec_0_BA_2H,c1(cc(OC)ccc1OC)NC(=O)Nc1ccc(CCO)cc1,2,0,-22.00776863,-16.58760262,-0.26667,0.0452,-7.256464038,1.22995528,-3.013254379,8.486419318,0.534954827,1.869316716,4.045518838,1.653795144,1.896510099,13.36772126,14.41558734,-1070.308118,-1070.045951,-1070.25316,7.133931104,-1.495484121,4.314707612,2.819223491,0.921038203,1.085731294
Sq1,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,39.88191986,19.49607468,-0.28956,-0.00345,-7.879332984,-0.09387933,-3.986606157,7.785453654,1.020687384,0.979731909,3.422649892,1.75079693,1.88891572,13.46472305,14.40799297,-1688.696904,-1688.414839,-1688.705669,7.675383541,0.238507921,3.71843781,3.956945731,2.10537601,0.474974539
Sq10,N(C1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)cccc2)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,2,0,18.85721207,81.10441589,-0.29463,-0.01567,-8.017294782,-0.426402638,-4.22184871,7.590892144,1.174038979,0.851760476,3.284688094,1.865009232,1.961841821,13.57893535,14.48091907,-2165.600793,-2165.316315,-2165.62381,7.741044649,0.626324794,3.557359928,4.183684722,2.460141538,0.406480678
Sq12,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,40.70176315,19.2519474,-0.28308,0.00343,-7.703003112,0.093335102,-3.804834005,7.796338214,0.928433414,1.077083165,3.598979764,1.719584733,1.887841148,13.43351085,14.40691839,-1351.596062,-1351.319976,-1351.598097,7.51268658,0.055375199,3.72865569,3.78403089,1.92011424,0.520802346
Sq14,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCCC1,2,0,28.44058609,57.05722046,-0.28245,0.00391,-7.68585993,0.106396574,-3.789731678,7.792256504,0.921560153,1.085116361,3.616122946,1.773828706,1.926114,13.48775482,14.44519125,-1468.347696,-1468.072786,-1468.349587,7.480685974,0.051456757,3.714614608,3.766071366,1.909120464,0.523801415
Sq15,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCCC1,2,0,27.69644165,57.00156784,-0.28884,-0.00303,-7.859740776,-0.082450542,-3.971095659,7.777290234,1.013823598,0.986364888,3.4422421,1.801494979,1.927266056,13.51542109,14.4463433,-1805.448589,-1805.167804,-1805.457227,7.640552949,0.235052073,3.702750438,3.937802511,2.093887892,0.477580487
Sq17,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)NC1=C(Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)C1=O,2,0,-37.21666718,73.39992523,-0.29068,-0.02481,-7.909809752,-0.675114834,-4.292462293,7.234694918,1.273393885,0.78530297,3.392173124,1.877772647,1.964661163,13.59169876,14.48373841,-2873.547564,-2873.266255,-2873.58086,7.654811723,0.906030774,3.374390474,4.280421249,2.714861574,0.368342905
Sq18,C1(=O)C(=O)C(=C1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]([C@@H](N(C)C)c1ccccc1)c1ccccc1,2,0,-35.42541122,73.36051178,-0.29227,-0.00577,-7.953075878,-0.157009778,-4.055042828,7.7960661,1.05459421,0.948232022,3.348906998,1.82233632,1.928190754,13.53626243,14.447268,-1994.726567,-1994.444267,-1994.739936,7.68177822,0.363789207,3.658994507,4.022783713,2.211371017,0.452208152
Sq19,C1(=O)C(=O)C(=C1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](CN(CC)CC)Cc1ccccc1,2,0,24.12391663,55.52216721,-0.29338,-0.00749,-7.983280532,-0.203813386,-4.093546959,7.779467146,1.077009928,0.928496547,3.318702344,1.816173934,1.932200354,13.53010005,14.4512776,-1881.632684,-1881.348322,-1881.64737,7.737888127,0.39962662,3.669130753,4.068757374,2.25595484,0.443271285
Sq2,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)N[C@H]1[C@@H](CCCC1)N1CCCC1,2,0,26.00279808,54.60816193,-0.28921,-0.00325,-7.869808994,-0.08843705,-3.979123022,7.781371944,1.017392572,0.982904759,3.432173882,1.780503456,1.910885775,13.49442957,14.42996302,-1766.123856,-1765.842468,-1766.132591,7.656961423,0.237691579,3.709634922,3.947326501,2.100123979,0.476162365
Sq20,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F,2,0,-69.26209259,-98.17427826,-0.2991,-0.01956,-8.13892974,-0.532254984,-4.335592362,7.606674756,1.235583335,0.809334321,3.163053136,1.629998945,1.775001504,13.34392506,14.29407875,-1551.074709,-1550.78225,-1551.101001,7.958218833,0.715442129,3.621388352,4.336830481,2.596807742,0.385088193
Sq21,c1c(cc(cc1C(C)(C)C)C(C)(C)C)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C,2,0,55.47727966,108.1547012,-0.27211,0.00805,-7.404494054,0.21905177,-3.592721142,7.623545824,0.846564414,1.181245022,3.897488822,1.918217317,2.042404138,13.63214343,14.56148138,-1505.944617,-1505.682498,-1505.94759,7.132624956,0.080899492,3.525862732,3.606762224,1.844758961,0.542076239
Sq22,C1(=C(C(=O)C1=O)NCCCCCCCCCCCC)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,19.53112221,54.85355759,-0.29286,-0.00457,-7.969130604,-0.124356098,-4.046743351,7.844774506,1.043760514,0.958074181,3.332852272,1.834710536,1.95054771,13.54863665,14.46962496,-1791.816312,-1791.529167,-1791.824769,7.813617453,0.23012681,3.791745322,4.021872131,2.132982844,0.468827024
Sq3,c1c(cccc1)NC1=C(C(=O)C1=O)Nc1ccccc1,2,0,-62.00959015,-77.29818726,-0.27824,0.00223,-7.571299936,0.060681422,-3.755309257,7.631981358,0.923898196,1.082370335,3.73068294,1.546922377,1.780275168,13.26084849,14.29935241,-876.866504,-876.593618,-876.870667,7.4256101,0.113281058,3.656164521,3.769445579,1.943118245,0.51463672
Sq4,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1ccccc1,2,0,-69.63041687,-98.50382996,-0.29407,-0.01558,-8.002056398,-0.423953612,-4.213005005,7.578102786,1.171098603,0.853899063,3.299926478,1.629899039,1.789011535,13.34382515,14.30808878,-1551.071129,-1550.783289,-1551.093043,7.832529376,0.59631062,3.618109378,4.214419998,2.45450511,0.407414104
Sq5,N(C1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,2,0,19.14674568,82.49454498,-0.29514,-0.01279,-8.031172596,-0.348033806,-4.189603201,7.68313879,1.142291937,0.87543295,3.27081028,1.886407907,1.976574735,13.60033402,14.49565198,-2280.139679,-2279.854389,-2280.158195,7.763140306,0.503846282,3.629647012,4.133493294,2.353640279,0.424873762
Sq6,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-73.19995117,-100.353775,-0.31102,-0.02932,-8.463289628,-0.797838248,-4.630563938,7.66545138,1.398620989,0.714989985,2.838693248,1.696334866,1.793574255,13.41026098,14.3126515,-2225.274658,-2224.971074,-2225.310904,8.260945658,0.986304404,3.637320627,4.623625031,2.938689027,0.340287792
Sq7,N(C1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,2,0,18.40273476,82.50492096,-0.28921,-0.00931,-7.869808994,-0.253338134,-4.061573564,7.61647086,1.082941176,0.92341119,3.432173882,1.867817875,1.974967951,13.58174399,14.4940452,-1943.039046,-1942.759471,-1943.05599,7.607627155,0.461069961,3.573278597,4.034348558,2.277455822,0.439086454
Sq8,N(C1=C(C(=O)C1=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1c2c(ncc1)ccc(c2)OC)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,2,0,23.93262863,96.56123352,-0.2944,-0.00886,-8.01103616,-0.241093004,-4.126064582,7.769943156,1.095529825,0.912800343,3.290946716,1.902614147,1.964145187,13.61654026,14.48322243,-2319.461542,-2319.17535,-2319.471723,7.787684989,0.277039263,3.755322863,4.032362126,2.164919623,0.461910913
Sq9,N(C1=C(C(=O)C1=O)Nc1ccc(cc1)C(F)(F)F)[C@H](c1c2c(ncc1)cccc2)[C@H]1C[C@@H]2[C@H](C[N@]1CC2)C=C,2,0,18.62685776,80.33659363,-0.28835,-0.01355,-7.84640719,-0.36871447,-4.10756083,7.47769272,1.12815922,0.886399705,3.455575686,1.845684249,1.959947528,13.55961036,14.47902477,-1828.500131,-1828.221391,-1828.521224,7.584905636,0.57397006,3.505467788,4.079437848,2.373693636,0.421284358
TADQAT_spec_1_LB,n1ccc(cc1)c1cc[n+]([O-])cc1,6,0,24.76486397,-138.3319244,-0.29685,-0.02647,-8.07770409,-0.720285758,-4.398994924,7.357418332,1.315077889,0.760411234,3.224278786,1.425312808,2.197950787,13.13923892,14.71702803,-570.544685,-570.251328,-570.572211,7.98265467,0.749020996,3.616816837,4.365837833,2.634988285,0.379508329
TADSIB_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCCO,2,0,12.79421616,-115.6184235,-0.29918,-0.0072,-8.141106652,-0.19592208,-4.168514366,7.945184572,1.093524755,0.91447404,3.160876224,1.495204506,3.01444702,13.20913062,15.53352427,-1046.502706,-1046.200019,-1046.512924,8.236537032,0.278046085,3.979245473,4.257291559,2.277382928,0.439100508
TADTEY_spec_0_BA_2H,c1ccccc1C(=O)NC(=S)NCCC(=O)O,2,0,10.05414391,-110.9801788,-0.30505,-0.01234,-8.30083757,-0.335788676,-4.318313123,7.965048894,1.1706035,0.854260217,3.001145306,1.527522033,2.923340984,13.24144815,15.44241823,-1159.873714,-1159.565943,-1159.889447,8.374879789,0.428116956,3.973381417,4.401498373,2.437871663,0.410193865
TADVAX_spec_0_LB_E,O=C1C[C@H]2[C@](c3ccc(F)cc3)(c3c(C2=C)cc(F)cc3)N1,8,0,-41.11668015,-22.35470772,-0.31656,-0.00218,-8.614040784,-0.059320852,-4.336680818,8.554719932,1.099206091,0.909747506,2.687942092,1.599120393,1.7912016,13.31304651,14.31027885,-1023.468192,-1023.156393,-1023.475085,8.484487309,0.18756818,4.148459564,4.336027744,2.26603831,0.441298806
TAGHOY_spec_0_LB_E,[C@H]1([C@H]([C@@H](NC1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)COCc1ccccc1)NC(=O)C)OCc1ccccc1,8,0,36.05228424,107.5889664,-0.30876,0.04243,-8.401791864,1.154579702,-3.623606081,9.556371566,0.687003479,1.455596704,2.900191012,1.946583478,2.03246719,13.66050959,14.55154444,-1920.916649,-1920.616459,-1920.879153,8.168590166,-1.020318654,4.59445441,3.574135756,1.39020276,0.719319533
TAHTUU_spec_0_LB_E,O=C1N(c2ccccc2)N=C(C)[C@@]13[C@@H](c4ccc([N+]([O-])=O)cc4)NC(C(OCC)=O)(C(OCC)=O)[C@H]3c5ccccc5,8,0,8.111890793,104.8379822,-0.29512,-0.02738,-8.030628368,-0.745048132,-4.38783825,7.285580236,1.321317169,0.75682056,3.271354508,1.884196131,1.978890418,13.59812225,14.49796766,-1944.964347,-1944.680185,-1944.993489,7.732445847,0.792994619,3.469725614,4.262720233,2.61847561,0.381901591
TAJNIF_spec_0_LB,o1c2c(c(=O)n(c(c2)c2ccccc2)c2[n+]([O-])cccc2)cc1,6,0,-69.02524567,-70.40721893,-0.27999,0.00344,-7.618919886,0.093607216,-3.762656335,7.712527102,0.917830337,1.089525983,3.68306299,1.580330828,1.802595278,13.29425694,14.32167252,-1028.274293,-1028.000309,-1028.276058,7.455488218,0.048028121,3.703730048,3.751758169,1.900204547,0.526259134
TAKNEC_spec_0_LB_E,O=C1N[C@@H]2CC[C@@H](C[C@@H]2C1)C(=O)OC,8,0,46.62708282,-34.61663437,-0.33074,0.07366,-8.999898436,2.004391724,-3.497753356,11.00429016,0.555886766,1.798927517,2.30208444,1.488544744,1.758110734,13.20247086,14.27718798,-670.616442,-670.279352,-670.540503,9.172690826,-2.066406505,5.619548665,3.553142161,1.123294767,0.890238279
TAKNIG_spec_0_LB_E,N1[C@H]2CC[C@H](C[C@H]2CC1=O)NC(=O)OC(C)(C)C,8,0,56.39143372,2.166075468,-0.33118,0.09142,-9.011871452,2.487666188,-3.262102632,11.49953764,0.46268441,2.161300398,2.290111424,1.655508702,1.84048356,13.36943482,14.35956081,-843.949289,-843.614783,-843.864334,9.102376568,-2.311744487,5.707060528,3.395316041,1.009992006,0.990106847
TANNEE_spec_0_LB_E,S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)[C@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1,8,0,-38.39803696,45.96897888,-0.29645,-0.00325,-8.06681953,-0.08843705,-4.07762829,7.97838248,1.042006479,0.959686931,3.235163346,1.732306467,3.04913864,13.44623258,15.56821589,-1622.925521,-1622.632789,-1622.935746,7.965647545,0.278236565,3.84370549,4.121942055,2.210159747,0.452455983
TAPRAD_spec_0_BA_2H,c1(ccccc1)NC(=O)Nc1c(c(F)nc(F)c1F)F,2,0,1.65338397,-146.914032,-0.31357,0.00554,-8.532678698,0.150751156,-4.190963771,8.683429854,1.011361733,0.988765906,2.769304178,1.486717052,1.66518011,13.20064317,14.18425736,-1100.430493,-1100.118676,-1100.389942,8.484977114,-1.103449481,4.794213298,3.690763816,1.42064367,0.703906279
TAQCIY_spec_1_LB_C,N1([C]SC(=C1C)CCO)Cc1c(nc(nc1)C)N,7,0,25.06966209,-63.87318039,-0.43719,-0.14144,-11.89655197,-3.848780416,-7.872666191,8.04777155,3.850685408,0.259694027,-0.59456909,2.476314245,1.525191209,14.19024036,14.04426846,-1159.775833,-1159.341143,-1159.921969,11.82852347,3.97656515,3.925979158,7.902544308,7.953456199,0.125731503
TAQSUB_spec_0_LB_E,S1(=O)(=O)N(C(=O)[C@H]2N[C@H]([C@H](C(=O)OC(C)(C)C)C2)[C@@H](NC(=O)C)[C@](OC)(C)CCC)[C@H]2[C@@]3(C1)C(C)(C)[C@@H](C2)CC3,8,0,62.72161102,110.082634,-0.30142,0.05087,-8.202060188,1.384243918,-3.408908135,9.586304106,0.606107137,1.649873329,3.099922688,1.958801513,2.295280488,13.67272763,14.81435773,-2223.8212,-2223.52921,-2223.782136,7.945456686,-1.06298613,4.504221408,3.441235278,1.314555743,0.760713272
TARWAL_spec_1_BA_1H,OC(c1ccc(F)cc1)(c1ccc(cc1)F)[C@@H]1OC(O[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)(C)C,1,0,8.557453156,109.8187714,-0.31532,0.02142,-8.580298648,0.582868188,-3.99871523,9.163166836,0.872499856,1.146131994,2.721684228,1.832940299,1.881875761,13.54686641,14.40095301,-1897.338701,-1897.028372,-1897.32154,8.444486551,-0.466974835,4.455730693,3.988755858,1.78536074,0.560110894
TATNUA_spec_1_LB,[O-][n+]1cc(OC(c2ccccc2)c2ccccc2)c(OC(c2ccccc2)c2ccccc2)cc1[C@@H](O)C(C)C,6,0,1.883414149,113.249649,-0.27681,0.02054,-7.532387634,0.558922156,-3.486732739,8.09130979,0.751256935,1.33110252,3.769595242,1.879238758,2.450781526,13.59316487,14.96985877,-1709.23004,-1708.965398,-1709.219528,7.201279319,-0.286046237,3.743662778,3.457616541,1.59671328,0.626286518
TAVREP_spec_2_LB_C,N1([C]N([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1[C@@H](c1ccccc1)C)c1ccccc1[C@H](C)c1ccccc1,7,0,33.34885025,126.9475937,-0.41166,-0.07907,-11.20184492,-2.151605398,-6.676725161,9.050239526,2.462844146,0.406034625,0.100137952,2.074844439,1.925737524,13.78877055,14.44481477,-1771.432643,-1771.028759,-1771.52932,10.99024908,2.630716518,4.17976628,6.810482798,5.548477215,0.180229631
TAXTIX_spec_0_LB,CC(C1=CC=CC=C1)N(C(C)C2=CC=CC=C2)P3OC4=CC=CC5=C4C6=C(O3)C=CC=C6OP(N(C(C)C7=CC=CC=C7)C(C8=CC=CC=C8)C)O5,6,0,34.87439346,122.2704239,-0.30101,0.02279,-8.190903514,0.620147806,-3.785377854,8.81105132,0.813131429,1.22981349,3.111079362,1.987828467,2.025684983,13.70175458,14.54476223,-2795.28154,-2794.989665,-2795.270697,7.942327375,-0.29505321,4.118690293,3.823637082,1.774860392,0.563424596
TAYDON_spec_0_BA_1H,Oc1c(cccc1C(C)C)[C@@H](OC)c1cc2c(c(c3c4ccccc4ccc3O)c1O)cccc2,1,0,-23.12219429,85.30538177,-0.28293,0.00331,-7.698921402,0.090069734,-3.804425834,7.788991136,0.929109796,1.07629906,3.603061474,1.823842671,1.920772162,13.53776879,14.43984941,-1499.142098,-1498.867778,-1499.146173,7.464631248,0.110886455,3.676872396,3.787758852,1.9509947,0.512559055
TAYROD_spec_0_LB_E,O=C([C@H]1N[C@@H](c2ccccc2)[C@@H]([C@H]1c3ccccc3)[N+]([O-])=O)OC(C)(C)C,8,0,12.71720314,37.58195114,-0.31971,-0.00022,-8.699756694,-0.005986508,-4.352871601,8.693770186,1.089716588,0.917669797,2.602226182,1.74043369,1.888200263,13.4543598,14.40727751,-1225.087298,-1224.773317,-1225.08482,8.543862583,-0.067429849,4.305646216,4.238216367,2.085921262,0.479404481
TAYZAU_spec_0_LB_E,O=C1N[C@@H]([C@H](C1=C)C)c1ccccc1,8,0,9.024603844,-74.31139374,-0.32714,0.02836,-8.901937396,0.771715304,-4.065111046,9.6736527,0.854130716,1.170780984,2.40004548,1.483605221,1.586750135,13.19753134,14.10582738,-595.108152,-594.781792,-595.080787,8.880712504,-0.744639961,4.812676232,4.068036271,1.719305258,0.581630281
TECDUD_spec_2_LA,C=C[C@@H]1[C@@H](CC2)C[C@@H]([C@@H](c(ccn3)c4c3ccc(OC)c4)O)[N@@+]2(Cc(c5)ccc6c5cccc6)C1,5,1,36.24306107,91.22478485,-0.39036,-0.09535,-10.6222421,-2.59460699,-6.608424547,8.027635114,2.720058546,0.367639146,0.679740772,1.940909553,1.848441401,13.65483567,14.36751865,-1460.939508,-1460.555902,-1461.040923,10.43845631,2.759644131,3.839406089,6.59905022,5.671119803,0.176332018
TEJXAI_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)c2ccc(cc2)C)cccc1,2,0,-52.98582458,-84.15512848,-0.29895,-0.01338,-8.13484803,-0.364088532,-4.249468281,7.770759498,1.161918644,0.860645455,3.167134846,1.578506857,2.100618612,13.29243297,14.61969586,-1622.621841,-1622.326735,-1622.641204,8.030247409,0.526894338,3.751676535,4.278570873,2.43973175,0.409881127
TEMCIZ_spec_0_BA_1H,c1(c(ccc2c1cccc2)[C@H](O)C(F)(F)F)c1c(ccc2ccccc12)[C@H](O)C(F)(F)F,1,0,-81.02335358,18.1403904,-0.30325,-0.00228,-8.25185705,-0.062041992,-4.156949521,8.189815058,1.054982878,0.947882682,3.050125826,1.713438866,1.792903184,13.42736498,14.31198043,-1673.871493,-1673.573174,-1673.879445,8.117677636,0.216385053,3.950646292,4.167031345,2.197634127,0.455034798
TEMVUC_spec_0_BB,Fc1c(F)c(N=[N+]=[N-])c(F)c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c1C#N,4,0,-60.65390015,24.97148323,-0.28988,-0.00663,-7.888040632,-0.180411582,-4.034226107,7.70762905,1.055770859,0.947175224,3.413942244,1.725140098,1.957677889,13.43906621,14.47675513,-1876.301026,-1876.024541,-1876.313545,7.523543929,0.340659517,3.591442206,3.932101723,2.15253693,0.464568104
TENPAG_spec_0_LB_E,O[C@@H]1[C@]23CN(C[C@@H]3C[C@H](N2)[C@@H](C1)c1ccccc1)C(=O)OC(C)(C)C,8,0,37.99578857,52.45335388,-0.30766,0.05011,-8.371859324,1.363563254,-3.504148035,9.735422578,0.630637928,1.585695936,2.930123552,1.744295966,1.98374018,13.45822208,14.50281743,-1114.272441,-1113.970101,-1114.224714,8.227094676,-1.298718488,4.762906582,3.464188094,1.259797872,0.793778131
TEPCAU_spec_0_LB_E,N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1C(=O)OCC)c1ccccc1)C(=O)OCC,8,0,-28.8071003,-7.017251968,-0.325,0.03208,-8.843705,0.872941712,-3.985381644,9.716646712,0.817322443,1.223507331,2.458277876,1.691946677,1.77747463,13.40587279,14.29655188,-1258.948486,-1258.627481,-1258.922997,8.734995457,-0.693591375,4.714293416,4.020702041,1.714577719,0.583233988
TETSER_spec_0_BA_2H,S=C(NC)NCc1cccc(c1)CNC(=S)NC,2,0,33.99215698,-41.24650955,-0.28728,0.04394,-7.817290992,1.195668916,-3.310811038,9.012959908,0.60809489,1.644480189,3.484691884,1.579410876,2.020680301,13.29333699,14.53975755,-1483.589132,-1483.300821,-1483.545882,7.845345945,-1.17689305,4.511119498,3.334226448,1.232184828,0.811566558
TETSOB_spec_0_BA_2H,S=C(NCc1cccc(CNC(=S)NCCCC)c1)NCCCC,2,0,49.65155029,33.95444107,-0.28022,0.03577,-7.625178508,0.973351778,-3.325913365,8.598530286,0.643232003,1.554649016,3.676804368,1.752120066,3.567157307,13.46604618,16.08623455,-1719.487737,-1719.204568,-1719.459257,7.705424927,-0.774980672,4.240202799,3.465222127,1.415942227,0.706243504
TETTES_spec_0_BA_2H,S=C(NCc1cc(cc(c1)CNC(=S)NC)CC)NC,2,0,41.84905624,-15.2737484,-0.28556,0.03869,-7.770487384,1.052809066,-3.358839159,8.82329645,0.639318908,1.564164595,3.531495492,1.643128208,3.316162269,13.35705432,15.83523951,-1562.224404,-1561.937142,-1562.19088,7.816801187,-0.912234973,4.36451808,3.452283107,1.365357919,0.732408686
TETTIW_spec_0_BA_2H,S=C(NC)NCc1cc(cc(c1)CNC(=S)NC)C(C)C,2,0,47.83007431,0.464080065,-0.28573,0.03837,-7.775113322,1.044101418,-3.365505952,8.81921474,0.642156396,1.557253039,3.526869554,1.671205004,3.326090408,13.38513112,15.84516765,-1601.541362,-1601.254046,-1601.508665,7.818270602,-0.889731146,4.354000874,3.464269728,1.378176658,0.725596384
TETTUI_spec_0_BA_2H,N(Cc1cc(cc(c1)CNC(=S)NC)C(C)(C)C)C(=S)NC,2,0,47.9568634,1.462401152,-0.27825,0.03971,-7.57157205,1.080564694,-3.245503678,8.652136744,0.608710567,1.642816889,3.730410826,1.697296445,3.537792295,13.41122256,16.05686954,-1640.852453,-1640.571758,-1640.818872,7.638103923,-0.913786023,4.275944973,3.36215895,1.321826272,0.75652907
TEVMOX_spec_0_BA_2H,c1nc(ccc1)C(=O)NC(=O)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1,2,0,-35.05146408,-89.6319046,-0.34894,-0.01802,-9.495145916,-0.490349428,-4.992747672,9.004796488,1.38412508,0.722478058,1.80683696,1.635699728,1.664893601,13.34962584,14.18397085,-1377.953442,-1377.606854,-1377.973516,9.431144703,0.546241644,4.44245153,4.988693174,2.80105021,0.357008952
TEVRAN_spec_1_BB,[N@]12C[C@]3(O[C@H]3C)[C@@H](CC2)C[C@@H]1[C@@H](O)c1ccnc2ccc(OC)cc12,4,0,26.69996834,41.45531464,-0.29611,0.00327,-8.057567654,0.088981278,-3.984293188,8.146548932,0.97431393,1.026363238,3.244415222,1.719467677,2.22872855,13.43339379,14.7478058,-1111.760949,-1111.468247,-1111.762628,7.964831203,0.045687941,3.959571631,4.005259572,2.025737344,0.493647413
TEWFIL_spec_0_LB_E,O=C(Nc1c(O)cccc1)[C@H]1NCCC1,8,0,26.72634888,-73.4578476,-0.28384,0.048,-7.723683776,1.3061472,-3.208768288,9.029830976,0.570121077,1.754013384,3.5782991,1.495069737,1.742406274,13.20899585,14.26148352,-687.606143,-687.323908,-687.559871,7.680009479,-1.259125901,4.46956769,3.210441789,1.153012684,0.867293147
TEWHUZ_spec_0_BA_1H,Oc1c(cc2ccccc2c1c1c2ccccc2cc(c1O)COCc1ccccc1)COCc1ccccc1,1,0,-17.91671753,103.8713455,-0.27428,0.00995,-7.463542792,0.27075343,-3.596394681,7.734296222,0.836149427,1.195958483,3.838440084,1.864343888,1.954562907,13.57827,14.47364015,-1690.83958,-1690.575623,-1690.838447,7.18263951,-0.030830516,3.606735013,3.575904497,1.77266876,0.564121184
TEWJOV_spec_0_BA_2H,c1(ccc(cc1)[C@H](C(=O)NC(=S)NC(=O)NC(C)(C)C)C(C)C)Cl,2,0,15.36210346,15.61583328,-0.32471,-0.00843,-8.835813694,-0.229392102,-4.532602898,8.606421592,1.193555812,0.837832625,2.466169182,1.728231446,2.331908615,13.44215756,14.85098586,-1835.519661,-1835.195521,-1835.497036,8.820303196,-0.615657925,4.717980561,4.102322635,1.78350152,0.560694784
TEYBIK_spec_1_LB,O=C(Nc1ccc(cc1)C(=O)O)c1cc[n+](cc1)[O-],6,0,-19.189394,-126.1452484,-0.31139,-0.03121,-8.473357846,-0.849267794,-4.66131282,7.624090052,1.42494626,0.701780852,2.82862503,1.545055494,1.963044069,13.25898161,14.48212132,-911.821083,-911.512883,-911.854708,8.38655348,0.914983325,3.735785078,4.650768402,2.89492654,0.345431909
TEZRUN_spec_0_BB,CC(C)c1cccc(C(C)C)c1N=P(C2=C(C)C(C)=C(C)[C@@H]2C)(c3ccccc3)c4ccccc4,4,0,42.90756226,107.3341904,-0.25706,0.02323,-6.994962484,0.632120822,-3.181420831,7.627083306,0.663519598,1.507114488,4.307020392,1.889197715,2.090001346,13.60312383,14.60907859,-1677.773026,-1677.532044,-1677.764707,6.557457595,-0.226371637,3.391914616,3.165542979,1.477139534,0.676984115
TIABUR_spec_0_BA_2H,S(Cc1nc[nH]c1)CCNC(=S)NC,2,0,36.93041992,-90.85404205,-0.26701,0.05591,-7.265715914,1.521389374,-2.87216327,8.787105288,0.469399283,2.13038246,4.036266962,1.472009601,3.843019759,13.18593572,16.362097,-1328.737869,-1328.464287,-1328.682065,7.444549235,-1.518504966,4.4815271,2.963022135,0.97952104,1.020907116
TIBLEW_spec_0_BA_2H,S=C(NCc1ccccc1)NC(=O)c1c(C)cccc1,2,0,-29.657547,-50.13308716,-0.29839,0.00065,-8.119609646,0.01768741,-4.050961118,8.137297056,1.00833765,0.991731292,3.18237323,1.600237831,3.04576292,13.31416395,15.56484017,-1202.327315,-1202.027967,-1202.331718,8.145678167,0.119811794,4.012933187,4.132744981,2.128066963,0.469910025
TIBLIA_spec_0_BA_2H,N(C(=S)NC(=O)c1c(C)cccc1)c1cc(ccc1)OC,2,0,-35.41301727,-51.29551315,-0.28683,-0.01206,-7.805045862,-0.328169484,-4.066607673,7.476876378,1.105896174,0.904244018,3.496937014,1.618715907,3.366269996,13.33264202,15.88534724,-1277.545677,-1277.243505,-1277.563889,8.222523161,0.495574017,3.863474572,4.359048589,2.459095336,0.406653612
TICTAD_spec_0_LB_E,S=C1N[C@@](C(=O)OC)(c2ccccc2)[C@H](C21C(=O)N(C(=O)N(C2=O)C)C)c1ccccc1,8,0,-28.53317833,36.87680817,-0.29744,0.00925,-8.093758816,0.25170545,-3.921026683,8.345464266,0.921126121,1.085627666,3.20822406,1.751715653,3.072317467,13.46564177,15.59139471,-1827.805843,-1827.511665,-1827.805153,8.004995229,-0.018775866,4.011885547,3.993109682,1.987210844,0.503217866
TIDNAW_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)C(C)(C)C,2,0,34.86122894,-63.19599533,-0.29603,-0.00714,-8.055390742,-0.194289396,-4.124840069,7.861101346,1.082183326,0.924057853,3.246592134,1.558950186,3.131771838,13.2728763,15.65084908,-1049.913599,-1049.616697,-1049.924528,8.079119083,0.297393391,3.890862846,4.188256237,2.254190266,0.443618276
TIDNIG_spec_0_LB_E,c1(c([C@H]2C3(C(=O)c4c(C3=O)cccc4)[C@@H]3[C@](C(=O)Oc4c3cccc4)(C(=O)OCC)N2)cc(cc1)Br)O,8,0,-23.97916985,55.40578461,-0.2935,-0.0353,-7.9865459,-0.96056242,-4.47355416,7.02598348,1.424191138,0.702152944,3.315436976,1.791360622,1.891587944,13.50528674,14.41066519,-4234.680702,-4234.393169,-4234.724828,7.824175476,1.200730236,3.31172262,4.512452856,3.07426574,0.325280924
TIFHIA_spec_0_LB_E,N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1,8,0,6.825026035,-104.4532166,-0.31142,0.02103,-8.474174188,0.572255742,-3.950959223,9.04642993,0.862775642,1.159049875,2.827808688,1.487090822,1.614796973,13.20101694,14.13387422,-3260.033605,-3259.72376,-3260.007247,8.431316233,-0.717238081,4.574277157,3.857039076,1.62613129,0.614956496
TIFHOG_spec_0_LB_E,N(C(=O)[C@H]1NC(=O)CC1)c1ccc(F)cc1,8,0,6.455163002,-104.3826218,-0.3118,0.03033,-8.48451452,0.825321762,-3.829596379,9.309836282,0.787651253,1.269597422,2.817468356,1.477772191,1.631785158,13.19169831,14.1508624,-785.673486,-785.361662,-785.644819,8.485167594,-0.780069204,4.632618399,3.852549195,1.601916456,0.62425228
TIFHUM_spec_0_LB_E,N1C(=O)CC[C@H]1C(=O)Nc1c(F)cc(cc1)F,8,0,5.673277855,-104.3203583,-0.31816,0.02327,-8.657579024,0.633209278,-4.012184873,9.290788302,0.866321938,1.154305295,2.644403852,1.487667048,1.611694727,13.20159316,14.13077197,-884.927867,-884.609635,-884.905754,8.659538245,-0.601725688,4.630631967,4.028906278,1.752685801,0.570552919
TIGSIM_spec_1_BA_1H,Oc1ccc2c(cccc2)c1c1c(O)c(cc2c1cccc2)/C=N/c1ccc(cc1)C,1,0,-69.64759064,33.44224167,-0.27186,-0.01866,-7.397691204,-0.507764724,-3.952727964,6.88992648,1.13383346,0.881963741,3.904291672,1.758997849,1.8924297,13.47292396,14.41150695,-1284.871266,-1284.609539,-1284.900771,7.121958088,0.802872357,3.159542865,3.962415222,2.484652854,0.402470711
TIHCET_spec_0_BA_2H,O=C(c1ccc([N+]([O-])=O)cc1)NC(Nc2ccccc2)=S,2,0,-30.53861427,-124.9034576,-0.3048,-0.05878,-8.29403472,-1.599486092,-4.946760406,6.694548628,1.827639164,0.547153957,3.007948156,1.574113621,2.917926843,13.28803974,15.43700409,-1328.210062,-1327.897748,-1328.269019,8.498501179,1.60430251,3.447099335,5.051401845,3.701178602,0.270184205
TIHJAW_spec_0_BA_2H,c1cc(ccc1C(=O)NC(=S)NCC(=O)O)C,2,0,10.86259937,-111.518959,-0.30329,-0.00768,-8.252945506,-0.208983552,-4.230964529,8.043961954,1.112701735,0.898713436,3.04903737,1.524768904,2.973836425,13.23869502,15.49291367,-1159.873583,-1159.567153,-1159.885666,8.338389302,0.328795346,4.004796978,4.333592324,2.344690946,0.426495441
TIHJIE_spec_0_BA_2H,S=C(NC(=O)c1ccc(c2ccccc2)cc1)Nc1c(Cl)cccc1,2,0,-60.00310898,-27.3589077,-0.29963,-0.02235,-8.153351782,-0.60817479,-4.380763286,7.545176992,1.271745314,0.786320963,3.148631094,1.653685082,2.171447979,13.3676112,14.69052522,-1814.355909,-1814.060693,-1814.385332,8.033240662,0.800641022,3.61629982,4.416940842,2.697421035,0.370724476
TILQIR_spec_0_LB_E,C(C)(C)(OC(=O)C[C@@H]([C@@H]1CCC(=O)N1)N)C,8,0,44.95075607,-25.80870056,-0.33314,0.07666,-9.065205796,2.086025924,-3.489589936,11.15123172,0.546004165,1.831487862,2.23677708,1.594261534,1.671969742,13.30818765,14.19104699,-766.500079,-766.163395,-766.426027,9.161642998,-2.015058593,5.588350795,3.573292202,1.142413713,0.875339633
TIMDUR_spec_1_BA_2H,FC(F)(F)c1cc(NS(=O)(=O)N[C@@H](c2c3c(ncc2)ccc(OC)c3)[C@H]2[N@]3CC[C@@H](C2)[C@H](C3)C=C)cc(c1)C(F)(F)F,2,0,22.10458374,93.51132202,-0.30787,-0.01208,-8.377573718,-0.328713712,-4.353143715,8.048860006,1.177176655,0.849490172,2.924409158,1.869591151,1.936506738,13.58351727,14.45558398,-2525.956938,-2525.657271,-2525.978239,8.154358604,0.579630031,3.787364286,4.366994318,2.517666368,0.397193215
TIQGEF_spec_0_BA_2H,c1(ccccc1)[C@H](NC(=S)N[C@@H](c1ccccc1)C)C,2,0,-12.96961021,-18.65922165,-0.28615,0.04231,-7.78654211,1.151314334,-3.317613888,8.937856444,0.615727159,1.624095974,3.515440766,1.621412179,3.277791894,13.33533829,15.79686914,-1167.598977,-1167.314905,-1167.559428,7.729996821,-1.076183658,4.403090239,3.326906581,1.256879464,0.795621242
TIQQUG_spec_1_LB_C,N1([C]N(C2=C1C(=O)c1c(C2=O)cccc1)c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C,7,0,-45.69331741,57.41513443,-0.42419,-0.17221,-11.54280377,-4.686075194,-8.11443948,6.856728572,4.801424424,0.208271528,-0.24082089,1.980903031,1.773603775,13.69482915,14.29268102,-1381.168318,-1380.748005,-1381.350247,11.43730517,4.950542791,3.243381189,8.193923979,10.35036992,0.096614904
TIRCUU_spec_0_LB_E,c1(ccccc1)N1C(=O)[C@@]2([C@H]([C@@H](C(=O)N3C(=O)OCC3)NC2=S)c2ccccc2)C(=N1)C,8,0,-35.59632111,42.13746643,-0.2926,0.00551,-7.96205564,0.149934814,-3.906060413,8.111990454,0.940417031,1.063358029,3.339927236,1.739214077,1.890428348,13.45314019,14.40950559,-1806.687979,-1806.403936,-1806.691138,7.72920769,0.085960813,3.821623439,3.907584251,1.997739302,0.500565814
TIRFEH_spec_0_BA_1H,FC(F)(F)C(O)([C@@H]1OC(O[C@H]1C(=O)O)(C)C)C(F)(F)F,1,0,17.41185188,-84.26354218,-0.35787,0.04538,-9.738143718,1.234853332,-4.251645193,10.97299705,0.823680475,1.214063014,1.563839158,1.516498126,1.5600343,13.23042424,14.07911155,-1324.350237,-1323.990946,-1324.300852,9.776811117,-1.343834989,5.560323053,4.216488064,1.598717505,0.625501377
TIRMAJ_spec_0_BA_2H,N(C(=S)Nc1ccccc1)c1cccnc1,2,0,-0.958983183,-133.4245453,-0.2993,0.00569,-8.14437202,0.154832866,-3.994769577,8.299204886,0.961428486,1.040118963,3.157610856,1.496254245,2.467780553,13.21018036,14.9868578,-1026.367046,-1026.06983,-1026.341451,8.087663462,-0.696475783,4.392069623,3.69559384,1.554781117,0.643177351
TIRMEN_spec_0_BA_2H,S=C(Nc1ncccn1)Nc1ccccc1,2,0,5.338792801,-133.7948608,-0.29116,-0.00334,-7.922871224,-0.090886076,-4.00687865,7.831985148,1.024968524,0.975639716,3.379111652,1.491215872,2.054184953,13.20514199,14.5732622,-1042.429059,-1042.141683,-1042.435027,7.819903286,0.162397635,3.828752826,3.991150461,2.080218119,0.48071882
TIRMIR_spec_0_BA_2H,S=C(Nc1ncccc1)Nc1ccccn1,2,0,5.979300976,-133.7554626,-0.29531,0.00333,-8.035798534,0.090613962,-3.972592286,8.126412496,0.970999779,1.029866352,3.266184342,1.47993893,3.185939762,13.19386505,15.70501701,-1042.429741,-1042.134407,-1042.430507,8.036451608,0.020843932,4.007803838,4.02864777,2.024800054,0.493875925
TIRMIS_spec_1_BA_1H,FC(C(F)(C(O)([C@@H]1OC(O[C@H]1C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C)C)C(F)(F)C(F)(F)F)F)(F)F,1,0,-75.04303741,-58.85773849,-0.37365,0.05769,-10.16753961,1.569825666,-4.298856972,11.73736528,0.787236779,1.270265855,1.134443266,1.718149615,1.730089711,13.43207573,14.24916696,-2875.773386,-2875.404331,-2875.722867,10.04250323,-1.374692717,5.708597972,4.333905255,1.645126777,0.607855889
TIRMOX_spec_0_BA_2H,S=C(Nc1sccn1)NC,2,0,46.71144104,-125.5231705,-0.29339,0.01615,-7.983552646,0.43946411,-3.772044268,8.423016756,0.844609382,1.18397927,3.31843023,1.304518009,2.410280809,13.01844412,14.92935806,-1155.426837,-1155.130642,-1155.411732,8.059880623,-0.411028197,4.23545441,3.824426213,1.726643052,0.5791585
TIRMUD_spec_0_BA_2H,S=C(Nc1ccncc1)Nc1ccccc1,2,0,-0.972153127,-133.3141479,-0.30181,0.0003,-8.212672634,0.00816342,-4.102254607,8.220836054,1.02352685,0.97701394,3.089310242,1.495457792,2.416960285,13.20938391,14.93603753,-1026.36891,-1026.068841,-1026.373269,8.165297587,0.118614493,4.023341547,4.14195604,2.132033738,0.46903573
TIRNAK_spec_0_BA_2H,S=C(Nc1ncccn1)NC,2,0,43.60096741,-125.7208023,-0.29072,0.00149,-7.910898208,0.040544986,-3.935176611,7.951443194,0.973761277,1.026945745,3.391084668,1.375947386,3.361578622,13.0898735,15.88065587,-850.69798,-850.402199,-850.697057,8.048615103,-0.025116122,4.036865613,4.011749491,1.993394817,0.501656767
TIRNEO_spec_0_BA_2H,S=C(Nc1cnccc1)Nc1cnccc1,2,0,5.650562763,-133.1273346,-0.30087,0.00534,-8.187093918,0.145308876,-4.020892521,8.332402794,0.970162933,1.030754697,3.114888958,1.473645443,2.648004312,13.18757156,15.16708156,-1042.393568,-1042.094867,-1042.367045,8.128072391,-0.721727962,4.424900177,3.703172215,1.549581223,0.645335646
TIVDAE_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)n(nc1C)c1ccccc1)Nc1ccccc1OC,2,0,-57.31126785,-33.51112366,-0.28261,-0.0053,-7.690213754,-0.14422042,-3.917217087,7.545993334,1.01673756,0.983537974,3.611769122,1.68150363,1.907105608,13.39542974,14.42618285,-1962.164599,-1961.887796,-1962.178104,7.532197154,0.367489957,3.582353598,3.949843555,2.177515938,0.459238889
TIVMAN_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(F)cc2,2,0,-24.70928001,-128.8299561,-0.30801,-0.02801,-8.381383314,-0.762191314,-4.571787314,7.619192,1.371617833,0.729066053,2.920599562,1.549211512,1.679525023,13.26313763,14.19860227,-991.1593,-990.853107,-991.185353,8.3319402,0.708938604,3.811500798,4.520439402,2.680620243,0.373047992
TIVMER_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(C#N)cc2,2,0,-26.98360252,-127.0878067,-0.32176,-0.03441,-8.755540064,-0.936344274,-4.845942169,7.81919579,1.501634959,0.665940809,2.546442812,1.56746026,1.682471424,13.28138638,14.20154867,-984.145859,-983.827215,-984.178748,8.670749342,0.894955735,3.887896803,4.782852538,2.941909155,0.339915323
TIVMIV_spec_0_BA_2H,O=C(Nc1cccc(I)c1)Nc2ccc([N+]([O-])=O)cc2,2,0,-23.30775261,-129.5905762,-0.31196,-0.02869,-8.488868344,-0.780695066,-4.634781705,7.708173278,1.393404162,0.717666867,2.813114532,1.550260588,1.695451117,13.2641867,14.21452836,-1189.086902,-1188.778829,-1189.113973,8.383097632,0.736639809,3.823228912,4.559868721,2.719220224,0.367752487
TIVMOB_spec_0_BA_2H,Brc1cccc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)c1,2,0,-23.28459167,-128.9295502,-0.31408,-0.02888,-8.546556512,-0.785865232,-4.666210872,7.76069128,1.402808275,0.712855789,2.755426364,1.550838217,1.69246526,13.26476433,14.21154251,-3465.519227,-3465.209153,-3465.546394,8.437547644,0.739252104,3.84914777,4.588399874,2.734814907,0.365655459
TIVMUH_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2cccc(C)c2,2,0,-39.73680878,-90.03691864,-0.30429,-0.02575,-8.280156906,-0.70069355,-4.490425228,7.579463356,1.330167967,0.751784756,3.02182597,1.582328299,1.750671207,13.29625441,14.26974845,-931.225221,-930.924717,-931.249143,8.177134546,0.650951111,3.763091717,4.414042828,2.588798726,0.386279547
TIVPIY_spec_1_BA_2H,Fc1cc(F)cc(NC(Nc2ccc([N+]([O-])=O)cc2)=O)c1,2,0,-25.46928787,-129.7122192,-0.31986,-0.03096,-8.703838404,-0.842464944,-4.773151674,7.86137346,1.449045578,0.690109418,2.598144472,1.553375161,1.678561179,13.26730128,14.19763842,-1090.415327,-1090.097934,-1090.444422,8.63670788,0.791715683,3.922496099,4.714211782,2.832863585,0.352999702
TIVPOE_spec_1_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2cc(O)ccc2,2,0,-23.90223312,-125.7225342,-0.30401,-0.02591,-8.272537714,-0.705047374,-4.488792544,7.56749034,1.33130388,0.751143308,3.029445162,1.558967043,1.758743613,13.27289316,14.27782086,-967.139408,-966.8377,-967.163464,8.209897071,0.654597438,3.777649816,4.432247255,2.600137213,0.384595088
TIVPUK_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(N(C)C)cc2,2,0,-23.69995689,-54.44417191,-0.26293,-0.02216,-7.154693402,-0.603004624,-3.878849013,6.551688778,1.148213092,0.870918479,4.147289474,1.627223913,1.965403354,13.34115003,14.4844806,-1025.879938,-1025.622196,-1025.900566,7.013520659,0.561316759,3.22610195,3.787418709,2.223200119,0.449802063
TIVQAR_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(c3ccc(I)cc3)cc2,2,0,-61.92105103,-30.32961845,-0.29334,-0.02855,-7.982192076,-0.77688547,-4.379538773,7.205306606,1.330988458,0.751321316,3.3197908,1.655155193,1.743267459,13.36908131,14.2623447,-1420.142088,-1419.854781,-1420.169553,7.8180257,0.747361101,3.535332299,4.2826934,2.594022458,0.385501674
TIVQEV_spec_0_BA_2H,O=C(Nc1ccc(C)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-39.72608948,-90.11972809,-0.29966,-0.0253,-8.154168124,-0.68844842,-4.421308272,7.465719704,1.309181674,0.763835929,3.147814752,1.58123003,1.726310272,13.29515614,14.24538752,-931.224551,-930.928617,-931.248066,8.052778448,0.639876071,3.706451188,4.346327259,2.548335279,0.392413042
TOBSUA_spec_0_BA_2H,S=C(NC(=O)C1=CCCC1)NCCc1ccccc1,2,0,-15.85453606,-26.15947151,-0.29864,-0.00514,-8.126412496,-0.139866596,-4.133139546,7.9865459,1.069476262,0.935037117,3.17557038,1.61620256,2.767801525,13.33012868,15.28687877,-1165.420705,-1165.121618,-1165.430663,8.138575992,0.270971121,3.933802435,4.204773557,2.247204957,0.444997238
TODPAG_spec_0_LB,FC(CC(F)C1)CN1P2OC3=CC=C4C(C=CC=C4)=C3C5=C(O2)C=CC6=C5C=CC=C6,6,0,-66.32862091,34.53977966,-0.28028,0.00257,-7.626811192,0.069933298,-3.778438947,7.69674449,0.927444122,1.078232075,3.675171684,1.736268354,1.857590074,13.45019447,14.37666732,-1711.0876,-1710.815664,-1711.092574,7.39975927,0.135349503,3.632204884,3.767554387,1.953973759,0.5117776
TOFQIQ_spec_0_BA_2H,N(C(=S)NC(=O)c1ccccc1)c1c(cccc1C(C)C)C(C)C,2,0,5.254077435,18.07003975,-0.29631,-0.01099,-8.063009934,-0.299053286,-4.18103161,7.763956648,1.125780714,0.888272456,3.238972942,1.720353209,2.837518835,13.43427932,15.35659608,-1359.59882,-1359.306384,-1359.615763,7.95759297,0.46104275,3.74827511,4.20931786,2.363534736,0.423095115
TOGCOJ_spec_1_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C,2,0,5.4967556,18.27250099,-0.29625,-0.01115,-8.06137725,-0.30340711,-4.18239218,7.75797014,1.12738281,0.887010154,3.240605626,1.720523575,2.870919771,13.43444969,15.38999702,-1359.59888,-1359.306321,-1359.616074,7.960939973,0.467872812,3.74653358,4.214406392,2.370353936,0.421877925
TOHBUN_spec_0_BA_2H,S(=O)(=O)(NC(=O)N[C@H]1CC[C@H](C)CC1)c1ccc(cc1)CCNC(=O)N1C(=O)C(=C(C)C1)CC,2,0,17.34391403,57.64065933,-0.33451,0.01077,-9.102485414,0.293066778,-4.404709318,9.395552192,1.032481316,0.968540529,2.199497462,1.857088233,1.89139705,13.57101435,14.4104743,-1928.560298,-1928.231,-1928.55287,8.960659597,-0.202126279,4.581392938,4.379266659,2.09302899,0.477776469
TOKBUT_spec_0_LB_E,Cl[C@@H]([C@H]1NC(=O)CC1)C(C)(C)C,8,0,52.7174263,-33.5293541,-0.33258,0.08197,-9.049967412,2.230518458,-3.409724477,11.28048587,0.515324479,1.940524933,2.252015464,1.536145929,1.747093275,13.25007204,14.26617052,-942.849645,-942.509744,-942.772438,9.249182071,-2.10091056,5.675046316,3.574135756,1.1254927,0.888499765
TOKCOO_spec_0_LB_E,O=C1N[C@@H]([C@@H](C1)c1ccccc1)[C@@H](Cl)c1ccccc1,8,0,-18.92508507,4.819664001,-0.32636,0.01978,-8.880712504,0.538241492,-4.171235506,9.418953996,0.923627276,1.082687818,2.421270372,1.59341574,1.67751455,13.30734186,14.1965918,-1247.687381,-1247.364353,-1247.671733,8.790044119,-0.425803987,4.607924053,4.182120066,1.897831653,0.526917126
TOKDEF_spec_0_LB_E,C1(=O)CC[C@H](N1)[C@H](c1ccccc1)OC(=O)C,8,0,4.803899288,-64.62657928,-0.33249,0.03613,-9.047518386,0.983147882,-4.032185252,10.03066627,0.810440577,1.233896758,2.25446449,1.545146701,1.630181092,13.25907282,14.14925834,-784.926606,-784.591999,-784.892948,9.10512492,-0.915881301,5.01050311,4.094621809,1.673078271,0.597700668
TOKDIJ_spec_0_LB_E,O=C1N[C@@H]([C@H](C1)Cc1ccccc1)[C@@H](c1ccccc1)Cl,8,0,-13.49670219,1.468796134,-0.32643,0.02341,-8.882617302,0.637018874,-4.122799214,9.519636176,0.89275856,1.120123677,2.419365574,1.624966087,1.741512679,13.3388922,14.26058993,-1287.004747,-1286.68018,-1286.984767,8.831922464,-0.543683772,4.687803118,4.144119346,1.831745566,0.545927348
TOLMOX_spec_0_BA_2H,C(c1ccccc1)NC(=O)Nc1ncccc1,2,0,-25.61300087,-91.93270111,-0.31035,0.02256,-8.44505799,0.613889184,-3.915584403,9.058947174,0.846224231,1.181719883,2.856924886,1.524955167,1.747067768,13.23888128,14.26614501,-742.750327,-742.441174,-742.728355,8.412485944,-0.597888881,4.505187412,3.907298532,1.694378104,0.590187041
TONMAN_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl,2,0,-55.28527832,-131.4171753,-0.30582,-0.01552,-8.321790348,-0.422320928,-4.372055638,7.89946942,1.209883189,0.826526072,2.980192528,1.543825439,2.794953251,13.25775155,15.3140305,-2502.517025,-2502.213477,-2502.537914,8.259966047,0.568418935,3.845773556,4.414192491,2.533312877,0.39474003
TONQAO_spec_1_LB_E,P(=O)(O)(O)[C@@]1(NC(=O)CC1)C,8,0,39.3438797,-112.8272934,-0.33663,0.07553,-9.160173582,2.055277042,-3.55244827,11.21545062,0.562611755,1.777424648,2.141809294,1.37877104,1.608497655,13.09269715,14.1275749,-893.753303,-893.412229,-893.682717,9.281101044,-1.92074388,5.600922462,3.680178582,1.209061051,0.827088094
TOPKIS_spec_0_BB,Fc1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(C#N)c(F)c(C#N)c1N=P(c5ccccc5)(c6ccccc6)c7ccccc7,4,0,-8.522053719,110.7524872,-0.27461,0.00006,-7.472522554,0.001632684,-3.735444935,7.474155238,0.933453241,1.07129094,3.829460322,1.930897518,2.184633789,13.64482363,14.70371103,-2796.202961,-2795.937412,-2796.210798,7.225960059,0.213255742,3.506352158,3.7196079,1.97291691,0.506863718
TOPKUE_spec_0_BB,Fc1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)c(C#N)c(F)c(C#N)c1N=P(c5ccccc5)(c6ccccc6)C,4,0,-9.335539818,107.9847107,-0.27669,0.00622,-7.529122266,0.169254908,-3.679933679,7.698377174,0.879530294,1.136970502,3.77286061,1.890874585,2.107573479,13.6048007,14.62665072,-2604.473453,-2604.211742,-2604.475346,7.121522705,0.05151118,3.535005763,3.586516943,1.819389365,0.549634959
TOQKAN_spec_0_BA_2H,n1ccccc1CNC1=C(NCc2ccccn2)C(=O)C1=O,2,0,-45.23969269,-68.8294754,-0.28352,0.02221,-7.714976128,0.604365194,-3.555305467,8.319341322,0.759687364,1.316330963,3.587006748,,,,,-987.582801,-987.304203,,,,,,,
TOQKIV_spec_0_BA_2H,O=C1C(=C(NCCN(C)C)C1=O)NCCN(C)C,2,0,46.147995,-14.47634029,-0.27289,0.04521,-7.425718946,1.230227394,-3.097745776,8.65594634,0.554302702,1.80406842,3.87626393,1.617685964,1.845388992,13.33161208,14.36446624,-839.973179,-839.703633,-839.927804,7.334724024,-1.234717275,4.28472065,3.050003375,1.08554575,0.921195629
TOQKOB_spec_1_BA_2H,O=C1C(=C(NCCc2ccc(O)cc2)C1=O)NCCc1ccc(cc1)O,2,0,-14.58676243,-9.507552147,-0.28089,0.03058,-7.643410146,0.832124612,-3.405642767,8.475534758,0.68422837,1.461500348,3.65857273,1.680212407,1.857414756,13.39413852,14.376492,-1184.60113,-1184.324362,-1184.575477,7.531244755,-0.698054044,4.1146494,3.416595356,1.41848341,0.704978284
TORSEB_spec_0_BA_2H,O=C(NC(Nc1ccc([N+]([O-])=O)cc1)=S)OCC(C)C,2,0,29.95964432,-58.71256256,-0.31799,-0.03448,-8.652953086,-0.938249072,-4.795601079,7.714704014,1.490516659,0.670908301,2.64902979,1.61005245,1.880441989,13.32397856,14.39951924,-1329.672223,-1329.358436,-1329.706473,8.538583572,0.93199045,3.803296561,4.735287011,2.947829957,0.339232593
TORSEM_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC(C)C)c1c(Nc2cc(ccc2)C)ccnc1,2,0,23.06790924,-36.79992676,-0.28344,0.01525,-7.712799216,0.41497385,-3.648912683,8.127773066,0.819078219,1.22088462,3.58918366,1.676507158,1.977197506,13.39043327,14.49627475,-1464.706296,-1464.431394,-1464.698712,7.480468283,-0.206371258,3.84341977,3.637048513,1.720879149,0.58109833
TOSBUR_spec_1_BA_2H,Cc1ccc(cc1)S(=O)(=O)[C@@H](c1ccccc1)NC(=O)N[C@H](c1ccccc1)S(=O)(=O)c1ccc(cc1)C,2,0,-5.831025124,89.40782928,-0.33053,0.00646,-8.994184042,0.175785644,-4.409199199,9.169969686,1.060038269,0.943362169,2.307798834,1.842045362,1.870213391,13.55597148,14.38929064,-2404.061671,-2403.737954,-2404.058849,8.808792774,-0.076790571,4.442791672,4.366001102,2.145268901,0.46614203
TOTBIP_spec_0_BA_2H,Clc1cc(NC(=O)NC(=O)c2c(cccc2F)F)cc(c1Oc1ncc(cc1Cl)C(F)(F)F)Cl,2,0,-69.89916229,-96.20742035,-0.31635,-0.0147,-8.60832639,-0.40000758,-4.504166985,8.20831881,1.235790221,0.809198829,2.693656486,1.680374904,1.76570138,13.39430102,14.28477863,-3037.489046,-3037.183153,-3037.507371,8.32377678,0.498648905,3.912563938,4.411212843,2.486706806,0.402138281
TOTFAL_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NC(C)C,2,0,11.65914917,-95.31846619,-0.29727,-0.00747,-8.089132878,-0.203269158,-4.146201018,7.88586372,1.089987317,0.917441868,3.212849998,1.521815304,3.097518471,13.23574142,15.61659572,-1010.599231,-1010.299375,-1010.61007,8.159501558,0.294944365,3.932278597,4.227222961,2.272144957,0.440112765
TRURET10_spec_0_BA_2H,C(=O)(N)NC(=O)NC(=O)N,2,0,48.92381287,-125.9163895,-0.37134,0.04172,-10.10468128,1.135259608,-4.484710834,11.23994088,0.894694708,1.117699692,1.1973016,1.291877589,1.360270059,13.0058037,13.8793473,-562.758053,-562.366989,-562.711973,10.64139893,-1.253901312,5.947650121,4.693748809,1.852099353,0.539927838
TUCHIK_spec_1_BA_2H,c1(cc(OCC(C)C)c2c(n1)c(NC(=S)NCCCC)ccc2)C(=O)Nc1c(c2c(c(c(c(c2F)F)F)F)F)cccc1,2,0,-6.961046696,54.29825592,-0.28566,-0.02437,-7.773208524,-0.663141818,-4.218175171,7.110066706,1.251254208,0.799198111,3.528774352,1.885734986,2.177487531,13.5996611,14.69656478,-2465.794587,-2465.515764,-2465.830262,7.587164182,0.970766695,3.308198744,4.278965439,2.767298256,0.361363289
TUCLOS_spec_0_LB_E,C(=O)(OCC(Cl)(Cl)Cl)[C@@H]1[C@H](CC(=O)N1)C(F)(F)F,8,0,35.89561081,-122.6980133,-0.35592,0.01465,-9.685081488,0.39864701,-4.643217239,10.0837285,1.069022551,0.935433962,1.616901388,1.452555908,1.555744824,13.16648202,14.07482207,-2269.783693,-2269.421438,-2269.76669,9.857465707,-0.462675434,5.160070571,4.697395136,2.138102645,0.467704393
TUCQUE_spec_0_LB_E,C1[C@@]2(C(C)(C)[C@@H](C[C@H]2O)C1)C(=O)NC[C@@H]1CCCN1,8,0,50.8224678,48.81386185,-0.29354,0.08824,-7.987634356,2.401133936,-2.79325021,10.38876829,0.37551356,2.663019677,3.31434852,1.684897534,2.036172444,13.39882365,14.55524969,-847.283204,-846.988463,-847.20552,8.020315247,-2.113890398,5.067102822,2.953212425,0.86059667,1.161984511
TUDLUZ_spec_0_BA_2H,O=C(Nc1c(c(c(c(c1F)F)F)F)F)Nc1c(c(c(c(c1F)F)F)F)F,2,0,4.412351608,-151.4827423,-0.33784,0.00925,-9.193099376,0.25170545,-4.470696963,9.444804826,1.058101872,0.945088584,2.1088835,1.501818749,1.565583618,13.21574486,14.08466086,-1679.850013,-1679.51225,-1679.84042,9.191004098,-0.26103896,4.726021529,4.464982569,2.109180969,0.474117686
TUHQOE_spec_0_BA_2H,O=C(OCC)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1NC(=O)N[C@H](c1ccccc1)C)CC2,2,0,25.45103264,41.73813629,-0.3171,0.05194,-8.62873494,1.413360116,-3.607687412,10.04209506,0.648042485,1.543108706,2.673247936,1.726572743,1.834518772,13.44049886,14.35359602,-1113.061811,-1112.74956,-1113.01243,8.496786861,-1.343726143,4.920256502,3.576530359,1.299888472,0.769296768
TUJKOA_spec_0_BA_2H,S=C(N[C@@H]1[C@H]2C([C@@H](C[C@@H]1COC(=O)n1cncc1)C2)(C)C)Nc1ccc(F)cc1,2,0,34.3861084,54.47159576,-0.29426,0.02019,-8.007226564,0.549398166,-3.728914199,8.55662473,0.812516707,1.230743923,3.294756312,1.753560492,2.623270339,13.46748661,15.14234758,-1682.874123,-1682.582026,-1682.859449,7.948368306,-0.399300084,4.173834195,3.774534111,1.706717024,0.585920212
TUJYII_spec_0_LB,[n+]1([O-])c2c(c3c4[n+]([O-])cccc4ccc3)cccc2ccc1,6,0,-68.42650604,-70.47515869,-0.26739,-0.00908,-7.276056246,-0.247079512,-3.761567879,7.028976734,1.006504463,0.993537571,4.02592663,1.575346361,1.844160519,13.28927248,14.36323776,-952.988604,-952.727142,-953.001501,7.114747067,0.350945426,3.38190082,3.732846246,2.060104929,0.485412168
TUKDAF_spec_0_BA_2H,C(=S)(Nc1c(ccc(c1)Cl)Cl)NC(=O)c1ccccc1,2,0,-53.45676804,-126.18927,-0.30676,-0.02062,-8.347369064,-0.561099068,-4.454234066,7.786269996,1.27405042,0.784898293,2.954613812,1.549314433,1.958666167,13.26324055,14.47774341,-2042.910974,-2042.608671,-2042.936926,8.226087854,0.706190253,3.759948801,4.466139054,2.652482667,0.377005291
TUQPAZ_spec_0_LB_E,O=C1O[C@H](C)C[C@]12N[C@H](c3ccccc3)[C@@H]([C@H]2c4ccccc4)[N+]([O-])=O,8,0,-26.66119576,26.41496468,-0.32205,-0.00376,-8.76343137,-0.102314864,-4.432873117,8.661116506,1.134401324,0.881522243,2.538551506,1.702582353,1.778435485,13.41650847,14.29751273,-1184.556442,-1184.239112,-1184.55834,8.634993562,0.051647237,4.291673162,4.3433204,2.197794587,0.455001576
TURBEO_spec_0_LB_E,Brc1ccc([C@H]2[C@H]([C@@H]([C@H](N2)C#N)C(=O)OC)C(=O)OC)cc1,8,0,-29.26948547,-30.42503166,-0.328,0.02497,-8.9253392,0.679468658,-4.122935271,9.604807858,0.884900328,1.130070776,2.376643676,1.60078165,1.679507372,13.31470777,14.19858462,-3565.293487,-3564.96792,-3565.274606,8.859133864,-0.513778443,4.686456154,4.17267771,1.857612522,0.538325398
TUSJIA_spec_0_LB_E,ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@H]1CCCC=C1,8,0,5.943096161,5.665569305,-0.33656,0.04265,-9.158268784,1.16056621,-3.998851287,10.31883499,0.774836095,1.29059553,2.143714092,1.639765218,1.735579526,13.35369133,14.25465677,-1399.579559,-1399.241729,-1399.539564,9.192827262,-1.088319943,5.140573603,4.05225366,1.59717193,0.626106671
TUTDIW_spec_0_BA_2H,S=C(NC(c1ccc([N+]([O-])=O)cc1)=O)Nc2nccs2,2,0,19.08252716,-134.4065704,-0.30899,-0.06147,-8.408050486,-1.672684758,-5.040367622,6.735365728,1.885963346,0.530232999,2.89393239,1.527979488,2.778390679,13.2419056,15.29746792,-1665.031778,-1664.710048,-1665.093539,8.754723722,1.680603275,3.537060223,5.217663499,3.848395372,0.259848561
TUWPEI_spec_0_BB,CC(C)c1c(N=P(/C(C(OC)=O)=C(C(OC)=O)\[Si](C)(C)C)(c2ccccc2)c3ccccc3)c(C(C)C)ccc1,4,0,41.96902466,106.7594376,-0.26669,-0.0035,-7.257008266,-0.0952399,-3.676124083,7.161768366,0.943474264,1.059912324,4.04497461,1.929895691,2.093577479,13.64382181,14.61265473,-2269.456521,-2269.207245,-2269.47854,6.783148946,0.599167817,3.091990565,3.691158382,2.203216651,0.453881827
TUWPOS_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)/C(C(OC)=O)=C(C(OC)=O)\P(c4ccccc4)c5ccccc5)c(C(C)C)ccc1,4,0,36.45529175,121.3411789,-0.26151,-0.01937,-7.116053214,-0.527084818,-3.821569016,6.588968396,1.108245545,0.90232711,4.185929662,1.981382626,2.124261552,13.69530874,14.6433388,-2664.824598,-2664.582747,-2664.866334,6.581104301,1.13569499,2.722704656,3.858399646,2.733907954,0.365776762
ThSq1,c1c(cccc1)NC1=C(C(=S)C1=S)Nc1ccccc1,2,0,-59.22917175,-79.07959747,-0.27032,-0.02076,-7.355785648,-0.564908664,-3.960347156,6.790876984,1.154810316,0.865943078,3.946197228,1.551178818,1.917715681,13.26510493,14.43679293,-1522.777858,-1522.514507,-1522.807762,7.166149401,0.813729706,3.176209848,3.989939553,2.50607145,0.399030921
ThSq2,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=S)C1=S)Nc1ccc(cc1)C(F)(F)F,2,0,-68.26231384,-98.82334137,-0.28875,-0.03873,-7.85729175,-1.053897522,-4.455594636,6.803394228,1.459001411,0.685400297,3.444691126,1.631756318,1.876452809,13.34568243,14.39553005,-2196.985257,-2196.704493,-2197.033516,7.63998151,1.313194953,3.163393278,4.476588231,3.167459817,0.315710398
ThSq3,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC1=C(C(=S)C1=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-73.54920959,-100.8159943,-0.29884,-0.04586,-8.131854776,-1.247914804,-4.68988479,6.883939972,1.597560368,0.625954437,3.1701281,1.695319539,2.075715501,13.40924565,14.59479275,-2871.186774,-2870.885194,-2871.242568,8.206414012,1.518232852,3.34409058,4.862323432,3.534920569,0.282891788
ThSq4,c1c(cc(cc1C(C)(C)C)C(C)(C)C)NC1=C(C(=S)C1=S)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C,2,0,55.35108566,108.057663,-0.26543,-0.01819,-7.222721902,-0.494975366,-3.858848634,6.727746536,1.106664223,0.903616453,4.079260974,1.920861293,2.127781511,13.63478741,14.64685876,-2151.855504,-2151.600965,-2151.886807,6.926362545,0.851798454,3.037282045,3.8890805,2.489881892,0.401625476
ThSqO1,c1c(ccc(c1)C(F)(F)F)NC1=C(C(=S)C1=O)Nc1ccc(cc1)C(F)(F)F,2,0,-68.83673859,-98.67988586,-0.29213,-0.03835,-7.949266282,-1.04355719,-4.496411736,6.905709092,1.463840876,0.68313436,3.352716594,1.655533336,1.906572452,13.36945945,14.4256497,-1874.030803,-1873.746103,-1874.077177,7.74708558,1.261901464,3.242592058,4.504493522,3.128741069,0.319617373
ThUr1,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,40.44340897,17.62226868,-0.30021,0.00921,-8.169134394,0.250616994,-3.9592587,8.419751388,0.93089028,1.074240457,3.132848482,1.715393269,2.950442923,13.42931938,15.46952017,-1822.15836,-1821.86151,-1822.154686,8.07770409,-0.099974684,4.088839387,3.988864703,1.945667231,0.513962503
ThUr10,S=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(c2c3ccccc3ccc2N(C)C)c2ccccc2cc1,2,0,-35.79788589,76.23158264,-0.27194,-0.00534,-7.399868116,-0.145308876,-3.772588496,7.25455924,0.980929612,1.019441138,3.90211476,1.831208205,2.131951108,13.54513432,14.65102835,-2356.847004,-2356.589303,-2356.860366,7.012404991,0.363598727,3.324403132,3.688001859,2.045684168,0.488834012
ThUr11,C1[C@H]([C@@H](CCC1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,0.645380318,48.61608505,-0.30561,-0.00304,-8.316075954,-0.082722656,-4.199399305,8.233353298,1.070946058,0.933753845,2.985906922,1.819576436,2.161260476,13.53350255,14.68033772,-3140.469457,-3140.170506,-3140.48092,8.134875241,0.311924278,3.911475482,4.22339976,2.280099366,0.438577377
ThUr12,[C@@H]1([C@@H](CCCC1)NC(=S)NC)N(C)C,2,0,51.32076263,-12.33537292,-0.27917,0.06924,-7.596606538,1.884117336,-2.856244601,9.480723874,0.430248435,2.324238552,3.705376338,1.560807051,3.583113124,13.27473317,16.10219037,-956.21859,-955.935313,-956.153823,7.708363758,-1.762400744,4.735382251,2.972981507,0.933252964,1.07152084
ThUr13,[C@@H]1([C@@H](CCCC1)NC(=S)NCC)N(C)C,2,0,51.82012177,-6.15179491,-0.27909,0.06766,-7.594429626,1.841123324,-2.876653151,9.43555295,0.43850813,2.280459432,3.70755325,1.596872009,3.550309972,13.31079812,16.06938722,-995.537632,-995.256055,-995.476124,7.662104378,-1.673718791,4.667911585,2.994192793,0.960299946,1.041341306
ThUr14,[C@@H]1([C@@H](CCCC1)NC(=S)NC(C)C)N(C)C,2,0,51.73702621,5.025657654,-0.27815,0.06854,-7.56885091,1.865069356,-2.851890777,9.433920266,0.431065812,2.319831385,3.733131966,1.62787244,3.563950939,13.34179855,16.08302818,-1034.857226,-1034.577742,-1034.795977,7.605150918,-1.666671039,4.635910978,2.96923994,0.950879542,1.051657918
ThUr15,[C@@H]1([C@@H](CCCC1)NC(=S)NCc1ccccc1)N(C)C,2,0,47.25460434,3.973598003,-0.28255,0.04879,-7.68858107,1.327644206,-3.180468432,9.016225276,0.560954232,1.782676631,3.613401806,1.670107345,3.43296097,13.38403346,15.95203822,-1187.269913,-1186.988421,-1187.223867,7.659791409,-1.252976124,4.456383767,3.203407642,1.151361851,0.868536681
ThUr16,[C@@H]1([C@@H](CCCC1)NC(=S)NC1CCCCC1)N(C)C,2,0,50.11149979,38.02922821,-0.2771,0.06984,-7.54027894,1.900444176,-2.819917382,9.440723116,0.421150686,2.374447038,3.761703936,1.693699151,3.579092189,13.40762527,16.09816943,-1151.603269,-1151.32634,-1151.542216,7.535625791,-1.661337604,4.598481697,2.937144093,0.938006933,1.066090202
ThUr17,[C@@H]1([C@@H](CCCC1)NC(=S)Nc1ccccc1)N(C)C,2,0,45.68989944,0.083884366,-0.28334,0.03609,-7.710078076,0.982059426,-3.364009325,8.692137502,0.650965239,1.536180336,3.5919048,1.647670472,3.107641159,13.36159659,15.6267184,-1147.950864,-1147.669864,-1147.92135,7.6464034,-0.80311726,4.22476033,3.42164307,1.385598281,0.721709902
ThUr18,[C@@H]1([C@@H](CCCC1)NC(=S)NC(C)(C)C)N(C)C,2,0,51.59076691,7.510071278,-0.27664,0.06738,-7.527761696,1.833504132,-2.847128782,9.361265828,0.432961869,2.309672216,3.77422118,1.657654394,3.586006328,13.37158051,16.10508357,-1074.170925,-1073.894536,-1074.111976,7.520931635,-1.604084819,4.562508227,2.958423408,0.959151044,1.042588658
ThUr19,[C@@H]1([C@@H](CCCC1)NC(=S)NC(CC)(CC)CC)N(C)C,2,0,53.04970169,41.820961,-0.27618,0.06639,-7.515244452,1.806564846,-2.854339803,9.321809298,0.436999699,2.288331097,3.786738424,1.73593654,3.572848989,13.44986265,16.09192623,-1192.119469,-1191.845729,-1192.063409,7.448848636,-1.525471084,4.48715986,2.961688776,0.977411178,1.02311087
ThUr2,NC(=S)N,2,0,52.12235641,-129.2988281,-0.29071,0.055,-7.910626094,1.496627,-3.206999547,9.407253094,0.546644488,1.829342512,3.391356782,0.988356998,3.301693686,12.70228311,15.82077093,-548.245774,-547.938183,-548.183275,8.369981737,-1.700685289,5.035333513,3.334648224,1.104184932,0.905645396
ThUr20,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H]1[C@@H](CCCC1)n1c(c2ccccc2)cnc1,2,0,2.098429918,50.81895447,-0.30184,0.0053,-8.213488976,0.14422042,-4.034634278,8.357709396,0.973847796,1.026854508,3.0884939,1.784116916,2.911827168,13.49804303,15.43090441,-2144.271464,-2143.973899,-2144.273396,8.097160241,0.052572425,4.022293908,4.074866333,2.064062947,0.484481349
ThUr21,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C,2,0,25.01234627,55.77946091,-0.3039,0.00728,-8.26954446,0.198098992,-4.035722734,8.467643452,0.961723181,1.039800246,3.032438416,1.799580301,2.820464039,13.51350642,15.33954128,-2128.462528,-2128.163107,-2128.461581,8.147664599,-0.025769196,4.086716898,4.060947702,2.017670498,0.495621064
ThUr22,S=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,2,0,-65.34427643,-46.70877457,-0.31165,0.00121,-8.48043281,0.032925794,-4.223753508,8.513358604,1.047770599,0.954407387,2.821550066,1.664028488,2.482872114,13.3779546,15.00194936,-1876.511517,-1876.203095,-1876.51704,8.392594411,0.150288562,4.121152924,4.271441487,2.213605356,0.451751708
ThUr23,N(C[C@@H]1CCCN1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,10.45913219,-43.52416611,-0.29663,0.01072,-8.071717582,0.291706208,-3.890005687,8.36342379,0.904662051,1.105385153,3.230265294,1.62900717,3.045675282,13.34293328,15.56475253,-1704.208484,-1703.912352,-1704.202324,8.058166305,-0.167622224,4.112894265,3.94527204,1.892240655,0.528474006
ThUr24,C(N(CC)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C,2,0,62.56644058,111.3573074,-0.2804,0.02912,-7.63007656,0.792395968,-3.418840296,8.422472528,0.693885847,1.44115924,3.671906316,1.979024749,3.471761111,13.69295086,15.99083836,-2019.76137,-2019.486291,-2019.744484,7.485284701,-0.4594917,3.9723882,3.5128965,1.553277424,0.643799997
ThUr25,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,2,0,24.8318615,54.10813904,-0.2998,0.00874,-8.15797772,0.237827636,-3.960075042,8.395805356,0.933930318,1.070743695,3.144005156,1.784962908,2.918622707,13.49888902,15.43769995,-2015.095267,-2014.799882,-2015.092311,8.037839389,-0.080436899,4.059138144,3.978701245,1.949929152,0.512839145
ThUr26,[C@@H]1([C@H](NC(=S)Nc2ccccc2)c2c3c(ncc2)ccc(c3)OC)[N@]2C[C@H]([C@@H](C1)CC2)C=C,2,0,17.52569771,75.99909973,-0.28715,0.00804,-7.81375351,0.218779656,-3.797486927,8.032533166,0.897656235,1.114012203,3.488229366,1.819915681,2.480550544,13.5338418,14.99962779,-1739.39463,-1739.113215,-1739.394992,7.657696131,0.009850527,3.823922802,3.833773329,1.921824616,0.520338845
ThUr27,c1c(ccc(c1)OC)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,47.43510056,3.225906372,-0.27364,0.04436,-7.446127496,1.207097704,-3.119514896,8.6532252,0.562297465,1.778418119,3.85585538,1.681678122,1.871139008,13.39560424,14.39021625,-1262.483805,-1262.214182,-1262.447452,7.336819302,-0.989216024,4.163017663,3.173801639,1.209821535,0.826568193
ThUr28,c1c(ccc(c1)C)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,47.42811203,3.517015219,-0.28015,0.03894,-7.62327371,1.059611916,-3.281830897,8.682885626,0.620209369,1.612358744,3.678709166,1.674838696,1.975241552,13.38876481,14.4943188,-1187.270191,-1186.993982,-1187.238729,7.516033583,-0.856125067,4.186079325,3.329954258,1.32446073,0.755024273
ThUr29,c1c(ccc(c1)Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,45.8601799,-0.784698784,-0.28808,0.02823,-7.839060112,0.768177822,-3.535441145,8.607237934,0.726094956,1.377230337,3.462922764,1.653042074,2.061472126,13.36696819,14.58054937,-1607.562143,-1607.277185,-1607.522494,7.754106121,-1.078904798,4.41650546,3.337600661,1.261130353,0.792939444
ThUr3,c1c(cccc1)NC(=S)Nc1ccccc1,2,0,-38.34989929,-131.8019104,-0.29087,0.01538,-7.914979918,0.418511332,-3.748234293,8.33349125,0.842939645,1.186324556,3.387002958,1.496584335,2.923282305,13.21051045,15.44235955,-1010.323676,-1010.035716,-1010.314459,7.835794744,-0.250807474,4.043301109,3.792493635,1.778621921,0.562233035
ThUr30,c1c(cccc1Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,45.20447159,-0.900917113,-0.28881,0.02792,-7.858924434,0.759742288,-3.549591073,8.618666722,0.730948138,1.368086117,3.443058442,1.650493981,3.151478041,13.3644201,15.67055529,-1607.562101,-1607.276312,-1607.541214,7.776718795,-0.568364512,4.172541653,3.604177141,1.55661632,0.642419064
ThUr31,c1c(c(ccc1)Cl)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,45.51608658,-1.302715182,-0.2877,0.02935,-7.82871978,0.79865459,-3.515032595,8.62737437,0.716061087,1.396528896,3.473263096,1.650464548,3.144822616,13.36439066,15.66389986,-1607.562865,-1607.278284,-1607.540457,7.743847423,-0.609753051,4.176800237,3.567047186,1.523154676,0.65653214
ThUr32,c1c(ccc(c1)Br)NC(=S)N[C@H]1[C@@H](CCCC1)N(C)C,2,0,45.069664,-0.454868585,-0.28876,0.02685,-7.857563864,0.73062609,-3.563468887,8.588189954,0.739289104,1.352650803,3.444419012,1.649943215,1.978020666,13.36386933,14.49709791,-3721.565631,-3721.280511,-3721.546552,7.758514368,-0.519166301,4.138840334,3.619674034,1.58281536,0.63178563
ThUr33,N(C(=S)N[C@H]1[C@@H](CCCC1)N(C)C)CCCC,2,0,51.72365952,6.426566124,-0.27723,0.07031,-7.543816422,1.913233534,-2.815291444,9.457049956,0.419045366,2.386376469,3.758166454,1.656444042,3.626146007,13.37037016,16.14522325,-1074.169487,-1073.890376,-1074.106054,7.595001065,-1.726100736,4.660550901,2.934450164,0.923817586,1.08246478
ThUr34,c1(ccc(cc1)C)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,2,0,18.23304558,76.47716522,-0.28369,0.00889,-7.719602066,0.241909346,-3.73884636,7.961511412,0.877909443,1.139069647,3.58238081,1.838701555,2.098872184,13.55262767,14.61794943,-1778.714049,-1778.436498,-1778.713674,7.552551281,-0.010204275,3.781377778,3.771173503,1.880498382,0.531773922
ThUr35,c1(ccc(cc1)Cl)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,2,0,17.22981644,75.89167023,-0.2899,0.00566,-7.88858486,0.154016524,-3.867284168,8.042601384,0.929791626,1.075509794,3.413398016,1.820748069,1.924868784,13.53467418,14.44394603,-2199.00572,-2198.722178,-2199.008598,7.715574779,0.078314409,3.818630185,3.896944594,1.988432557,0.502908684
ThUr37,c1c(ccc(c1)C)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,2,0,42.91508484,31.02220917,-0.2806,0.0389,-7.63551884,1.05852346,-3.28849769,8.6940423,0.621932623,1.607891215,3.666464036,1.750140042,2.23523913,13.46406616,14.75431638,-1380.207233,-1379.93073,-1380.176304,7.524033734,-0.841621391,4.182827563,3.341206172,1.334463173,0.749365003
ThUr38,c1c(cccc1)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,2,0,42.51045227,30.25120544,-0.28355,0.03595,-7.71579247,0.97824983,-3.36877132,8.6940423,0.652666494,1.532176096,3.586190406,1.727353357,3.125136347,13.44127947,15.64421359,-1340.887863,-1340.607806,-1340.859109,7.62074305,-0.782436596,4.201589823,3.419153227,1.391212527,0.718797438
ThUr39,c1c(ccc(c1)Cl)NC(=S)N[C@H](CN(CC)CC)Cc1ccccc1,2,0,42.40315247,29.98144722,-0.28826,0.02831,-7.843958164,0.770354734,-3.536801715,8.614312898,0.726057117,1.377302112,3.458024712,1.729151869,2.840155191,13.44307798,15.35923244,-1800.499091,-1800.214771,-1800.478542,7.736745248,-0.559167059,4.147956153,3.588789095,1.552500399,0.644122218
ThUr4,c1c(cccc1)NC(=S)Nc1cccc(c1)C(F)(F)F,2,0,-60.10867691,-107.7436066,-0.29881,0.00559,-8.131038434,0.152111726,-3.989463354,8.28315016,0.960734596,1.040870188,3.170944442,1.543357637,2.735098777,13.25728375,15.25417602,-1347.427534,-1347.132075,-1347.428001,8.039853033,0.012707724,4.013572654,4.026280378,2.019514169,0.495168598
ThUr40,N(C(=S)N[C@H](CN(CC)CC)Cc1ccccc1)CCCC,2,0,50.19940948,34.73223495,-0.27839,0.05535,-7.575381646,1.50615099,-3.034615328,9.081532636,0.507011898,1.972340304,3.72660123,1.74006739,3.538618622,13.4539935,16.05769587,-1267.106671,-1266.828234,-1267.05435,7.576660582,-1.423727659,4.500194121,3.076466461,1.051581958,0.950948229
ThUr41,c1c(ccc(c1)OC)NC(=S)NC1CCCCC1,2,0,34.68823242,-26.76176262,-0.276,0.045,-7.5103464,1.224513,-3.1429167,8.7348594,0.565431275,1.768561527,3.791636476,1.601735348,1.843461071,13.31566146,14.36253832,-1128.509577,-1128.236338,-1128.471008,7.435215725,-1.049516487,4.242366106,3.192849619,1.201486203,0.832302524
ThUr42,c1c(ccc(c1)C)NC(=S)NC1CCCCC1,2,0,35.33281708,-26.71360779,-0.28104,0.03959,-7.647491856,1.077299326,-3.285096265,8.724791182,0.618459356,1.616921129,3.65449102,1.593353531,2.167046727,13.30727965,14.68612397,-1053.295901,-1053.01666,-1053.262425,7.598538547,-0.910928826,4.254733687,3.34380486,1.313951914,0.761062859
ThUr43,c1c(cccc1)NC(=S)NC1CCCCC1,2,0,36.93761826,-30.71681023,-0.2839,0.03655,-7.72531646,0.99457667,-3.365369895,8.71989313,0.649418196,1.539839823,3.576666416,1.563812017,3.154526067,13.27773813,15.67360331,-1013.976503,-1013.693191,-1013.923332,7.709316157,-1.446857349,4.578086753,3.131229404,1.070818238,0.933865305
ThUr44,c1c(ccc(c1)Cl)NC(=S)NC1CCCCC1,2,0,36.93018723,-31.55114365,-0.28918,0.02831,-7.868992652,0.770354734,-3.549318959,8.639347386,0.729086614,1.371579152,3.432990224,1.568055256,2.710158429,13.28198137,15.22923568,-1473.58768,-1473.299933,-1473.549106,7.829998716,-1.049652544,4.43982563,3.390173086,1.294338394,0.772595485
ThUr45,c1c(cccc1Cl)NC(=S)NC1CCCCC1,2,0,36.73306656,-31.58154488,-0.28956,0.02793,-7.879332984,0.760014402,-3.559659291,8.639347386,0.73334094,1.363622219,3.422649892,1.563905124,3.142156424,13.27783124,15.66123367,-1473.587582,-1473.299226,-1473.565489,7.846570458,-0.60118146,4.223875959,3.622694499,1.553539398,0.643691432
ThUr46,N(C(=S)N[C@H]1[C@@H](CCCC1)N(C)C)CC(F)(F)F,2,0,51.35468292,-11.57012177,-0.29236,0.05643,-7.955524904,1.535539302,-3.209992801,9.491064206,0.542829211,1.842200052,3.346457972,1.600635041,3.200840257,13.31456116,15.7199175,-1293.325528,-1293.030493,-1293.275081,8.028315399,-1.372733496,4.700524447,3.327790952,1.177974154,0.84891506
ThUr47,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)Nc1cccc(c1)C(F)(F)F,2,0,-70.06260681,-102.5517044,-0.31528,-0.01221,-8.579210192,-0.332251194,-4.455730693,8.246958998,1.203688294,0.830779867,2.722772684,1.626094251,2.476070179,13.34002037,14.99514742,-2021.633333,-2021.322472,-2021.652026,8.458963015,0.5086627,3.975150157,4.483812858,2.528782178,0.395447267
ThUr5,c1c(cccc1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-67.05075073,-104.1775665,-0.30674,-0.0046,-8.346824836,-0.12517244,-4.235998638,8.221652396,1.091245628,0.916383969,2.95515804,1.585768887,2.403070507,13.299695,14.92214775,-1684.530124,-1684.226962,-1684.541007,8.249462447,0.296141666,3.97666039,4.272802057,2.295498688,0.435635187
ThUr6,c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)N[C@@H]([C@@H]1[N@]2C[C@H]([C@@H](C1)CC2)C=C)c1ccnc2c1cc(cc2)OC,2,0,20.7518158,80.54351807,-0.29539,0.00104,-8.037975446,0.028299856,-4.004837795,8.066275302,0.994184129,1.005849894,3.26400743,1.859987449,3.001450482,13.57391356,15.52052773,-2413.601678,-2413.304889,-2413.608829,8.076044195,0.194588721,3.940727737,4.135316458,2.169756876,0.46088113
ThUr7,c1c(cccc1C(F)(F)F)NC(=S)Nc1cccc(c1)C(F)(F)F,2,0,-66.67726898,-104.0761108,-0.30704,-0.00296,-8.354988256,-0.080545744,-4.217767,8.274442512,1.074970213,0.930258334,2.94699462,1.586520662,2.647593464,13.30044678,15.16667071,-1684.531079,-1684.228026,-1684.540235,8.246496404,0.249147579,3.998674413,4.247821991,2.256246672,0.44321395
ThUr8,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-72.05442047,-102.3982239,-0.32381,-0.02077,-8.811323434,-0.565180778,-4.688252106,8.246142656,1.332726629,0.750341427,2.490659442,1.663842069,2.35120572,13.37776818,14.87028297,-2358.735248,-2358.416421,-2358.762783,8.675729028,0.749265899,3.963231565,4.712497463,2.801707644,0.356925178
ThUr9,CCN(CC)C(=O)[C@@H](NC(=S)N[C@H]1[C@@H](CCCC1)n1c(ccc1C)C)C(C)(C)C,2,0,54.37711716,89.83555603,-0.26933,0.05955,-7.328846362,1.62043887,-2.854203746,8.949285232,0.455146909,2.197092807,3.973136514,1.84798735,2.187719212,13.56191347,14.70679646,-1593.116153,-1592.854993,-1593.069402,7.106529224,-1.272160162,4.189344693,2.917184531,1.015667868,0.984573827
UBABAC_spec_0_BA_2H,N(C1=C(NCc2ncccc2)C(=O)C1=O)Cc1ncccc1,2,0,-45.23932648,-68.82912445,-0.28354,0.0222,-7.715520356,0.60409308,-3.555713638,8.319613436,0.759836955,1.316071815,3.58646252,1.582049669,1.81031822,13.29597578,14.32939547,-987.582805,-987.304201,-987.55946,7.581204886,-0.635250133,4.108227509,3.472977376,1.467977592,0.681209308
UBADUY_spec_2_BA_2H,N([C@H]([C@H]1[N@@]2C[C@H](C=C)[C@@H](CC2)C1)c1ccnc2c1cc(OC)cc2)C1=C(Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)C1=O,2,0,19.27859497,82.75392914,-0.2951,-0.01296,-8.03008414,-0.352659744,-4.191371942,7.677424396,1.144107571,0.874043687,3.271898736,1.886385887,1.976856486,13.600312,14.49593373,-2280.139649,-2279.854351,-2280.158322,7.763357997,0.508118472,3.627619762,4.135738235,2.357514275,0.424175586
UBEDOU_spec_0_LB_E,N1C(=O)[C@@H](C[C@@H]1C(=O)NO)c1cc(ccc1)Oc1ccc(cc1)F,8,0,-33.42634201,-33.61978149,-0.29569,0.03625,-8.046138866,0.98641325,-3.529862808,9.032552116,0.68972375,1.449855829,3.25584401,1.616367116,1.763264343,13.33029323,14.28234159,-1167.116464,-1166.82466,-1167.081695,7.940395366,-0.946113167,4.443254266,3.497141099,1.37624308,0.726615825
UBIJIA_spec_0_LB_E,S1C(SCCC1)[C@]12OC(=O)[C@@]2(NC(=O)C1(C)C)CO,8,0,4.7967453,-22.60198784,-0.30829,0.05209,-8.389002506,1.417441826,-3.48578034,9.806444332,0.619524476,1.61414123,2.91298037,1.578639503,2.023472932,13.29256562,14.54255018,-1619.641778,-1619.332942,-1619.592788,8.40385993,-1.333086486,4.868473208,3.535386722,1.283663147,0.779020573
UBIJUM_spec_0_LB_E,[C@@]1(NC(=O)C([C@@]1(O)C#Cc1ccccc1)(C)C)(C(=O)OC)CO,8,0,-27.75646973,-4.470225334,-0.3188,0.01143,-8.67499432,0.311026302,-4.181984009,8.986020622,0.973122085,1.027620291,2.626988556,1.658899544,1.83522726,13.37282566,14.35430451,-1090.14981,-1089.814468,-1090.14242,9.125125299,-0.201092246,4.663108772,4.462016526,2.134798099,0.468428373
UBIKIZ_spec_0_BA_2H,s1c(ncc1)NC(=S)NCCC1=CCCCC1,2,0,37.28792572,-36.47640991,-0.29132,0.01615,-7.927225048,0.43946411,-3.743880469,8.366689158,0.837645615,1.193822283,3.374757828,1.570502971,2.62406744,13.28442909,15.14314469,-1428.206761,-1427.915592,-1428.193901,7.923116127,-0.349938604,4.136527365,3.786588761,1.73312699,0.576991764
UBIKOF_spec_0_BA_2H,o1c(ccc1)CNC(=S)Nc1sccn1,2,0,24.29242325,-129.682251,-0.29426,0.01429,-8.007226564,0.388850906,-3.809187829,8.39607747,0.864088735,1.157288551,3.294756312,1.436461562,2.460782942,13.15038768,14.97986019,-1384.264468,-1383.970011,-1384.253424,8.01258721,-0.300522702,4.156554956,3.856032254,1.788618809,0.559090621
UBIKUL_spec_0_BA_2H,s1c(ncc1)NC(=S)NCCCn1cncc1,2,0,34.95803833,-90.89798737,-0.29962,0.01061,-8.153079668,0.288712954,-3.932183357,8.441792622,0.915804655,1.091935922,3.148903208,1.52567858,2.312343507,13.2396047,14.83142075,-1459.083301,-1458.78286,-1459.075493,8.175420227,-0.212466611,4.193943419,3.981476808,1.889886914,0.529132189
UBILAS_spec_0_BA_2H,s1c(ncc1)NC(=S)NCCc1c2ccccc2[nH]c1,2,0,-23.16382217,-81.64660645,-0.27981,0.01668,-7.614021834,0.453886152,-3.580067841,8.067907986,0.794312836,1.258949818,3.687961042,1.576270131,1.813456661,13.29019625,14.33253391,-1557.37002,-1557.091746,-1557.319343,7.572225123,-1.378992118,4.47560862,3.096616503,1.071254725,0.933484797
UBIZEM_spec_0_LB,[n+]1(c([C@@](c2ccc[n+](c2)[O-])(c2cc[n+](cc2)[O-])c2ccccc2)cccc1)[O-],6,0,-38.89747238,13.7435627,-0.29071,-0.00418,-7.910626094,-0.113743652,-4.012184873,7.796882442,1.032311797,0.968699576,3.391356782,1.694029205,2.374497549,13.40795532,14.89357479,-1238.330834,-1238.04685,-1238.342429,7.727602218,0.315516183,3.706043017,4.0215592,2.181968521,0.458301754
UBUXIA_spec_0_LB_E,N1C(=O)[C@](O)([C@H]([C@H]1CC)c1ccccc1)COCc1ccccc1,8,0,13.65818691,23.77022743,-0.31996,0.03938,-8.706559544,1.071584932,-3.817487306,9.778144476,0.745192985,1.341934265,2.595423332,1.698648751,1.79735123,13.41257487,14.31642848,-1056.464773,-1056.146085,-1056.429194,8.671946643,-0.968154401,4.820050522,3.851896121,1.539102512,0.649729302
UCEKUJ_spec_0_BA_2H,S=C(NC(OC)=O)NC1=NC(OC)=CC(OC)=N1,2,0,18.24252129,-114.1653671,-0.29566,0.00163,-8.045322524,0.044354582,-4.000483971,8.089677106,0.989153942,1.010964985,3.256660352,1.530318962,3.119520916,13.24424508,15.63859816,-1268.37855,-1268.0824,-1268.381874,8.05865611,0.090450694,3.984102708,4.074553402,2.083528794,0.47995497
UCIMEZ_spec_0_LB_E,Brc1ccc([C@@H]2N[C@H](C(OC)=O)[C@@H](c3ccccc3)[C@@H]2[N+]([O-])=O)cc1,8,0,-34.67129517,-2.98165226,-0.31695,-0.00336,-8.62465323,-0.091430304,-4.358041767,8.533222926,1.112857839,0.898587371,2.677329646,1.666812705,1.75238101,13.38073882,14.27145826,-3680.735073,-3680.420633,-3680.736353,8.556352616,0.034830592,4.260761012,4.295591604,2.165353463,0.461818367
UCUNIP_spec_0_BB,Cc1cc(C)cc(C)c1N=P(c2ccccc2)(Cc3ccc(C(C)(C)C)cc3)c4ccccc4,4,0,7.467342854,95.42565155,-0.25193,0.02278,-6.855368002,0.619875692,-3.117746155,7.475243694,0.650168843,1.538062014,4.446614874,1.858616886,2.081856441,13.572543,14.60093369,-1637.266113,-1637.028681,-1637.252886,6.460857125,-0.359925188,3.410391156,3.050465968,1.364263247,0.732996364
UDAPIZ_spec_0_BA_2H,Clc1c([N+]([O-])=O)cc(NC(NC(c2cc([N+]([O-])=O)ccc2)=O)=S)cc1,2,0,-26.31926346,-123.5532913,-0.32068,-0.05502,-8.726151752,-1.497171228,-5.11166149,7.228980524,1.807245372,0.553328295,2.575831124,1.630826679,1.775111487,13.34475279,14.29418873,-1992.329143,-1992.013701,-1992.384799,8.583618439,1.514477678,3.53457038,5.049048059,3.606221345,0.277298564
UDEKAR_spec_1_BA_2H,Brc1ccc(NC(=O)Nc2ccccc2)cc1,2,0,-41.44139099,-133.1819611,-0.29267,0.03206,-7.963960438,0.872397484,-3.545781477,8.836357922,0.711411104,1.405657003,3.338022438,1.484943457,1.69732836,13.19886957,14.21640561,-3260.995469,-3260.704946,-3260.966928,7.905537562,-0.776640567,4.341089065,3.564448497,1.463376229,0.683351267
UDEKEV_spec_1_BA_2H,C(=O)(Nc1c(cccc1)C#N)Nc1ccccc1,2,0,-42.18534851,-123.7394409,-0.30058,0.0048,-8.179202612,0.13061472,-4.024293946,8.309817332,0.974446316,1.026223799,3.122780264,1.516305954,1.728194981,13.23023207,14.24727223,-779.617223,-779.318875,-779.613971,8.118466767,-0.088491473,4.10347912,4.014987647,1.964202246,0.509112543
UDUHAC_spec_0_LB_E,[S@](=O)(c1ccc(cc1)C)[C@]1(C(=O)OC)[C@H](N[C@@](C(=O)OCC)(C)C1)c1cc2c(cccc2)cc1,8,0,-6.97362709,75.15470123,-0.29032,0.0125,-7.900013648,0.3401425,-3.779935574,8.240156148,0.86696858,1.153444339,3.401969228,1.82101401,1.953818953,13.53494013,14.4728962,-1875.500039,-1875.215688,-1875.493662,7.737588801,-0.173527098,3.95555795,3.782030852,1.808058123,0.553079565
UDUHEG_spec_0_LB_E,[S@](=O)(c1ccc(C)cc1)[C@]1(C(=O)OC)[C@@H](c2cc3c(cccc3)cc2)N[C@@](C1)(C)C(=O)OC,8,0,-15.20551586,69.12266541,-0.29224,0.0125,-7.952259536,0.3401425,-3.806058518,8.292402036,0.873455085,1.144878561,3.34972334,1.801947653,1.939572254,13.51587377,14.4586495,-1836.173079,-1835.886472,-1836.166368,7.79897772,-0.182615705,3.990796713,3.808181007,1.816960826,0.550369598
UGEWEI_spec_2_LA,C=C[C@H]([C@H](C1)CC2)C[N@H+]2[C@@H]1[C@@H](c(ccn3)c4c3ccc(OCC(C)(C)C)c4)OC(NC(C)(C)C)=O,5,1,56.27476501,105.2544861,-0.38477,-0.09022,-10.47013038,-2.455012508,-6.462571443,8.01511787,2.605378382,0.383821408,0.831852498,1.955820044,1.904767997,13.66974616,14.42384524,-1520.216449,-1519.840426,-1520.314562,10.23211226,2.669792088,3.781160087,6.450952175,5.502912203,0.181721962
UGIJOK_spec_0_LB_E,O=C([C@H](Cc1ccccc1)NC2=O)C2=P(c3ccccc3)(c4ccccc4)c5ccccc5,8,0,-34.67824173,83.99825287,-0.28285,0.01804,-7.69674449,0.490893656,-3.602925417,8.187638146,0.792723819,1.261473386,3.605238386,1.775528286,2.313726009,13.4894544,14.83280326,-1666.166121,-1665.899121,-1666.154429,7.2654438,-0.318155689,3.791799744,3.473644056,1.591091808,0.628499245
UGITIO_spec_0_BA_2H,ClCCC(=O)NC(=S)Nc1ccc(cc1)F,2,0,13.9947567,-122.2343521,-0.2999,-0.00583,-8.16069886,-0.158642462,-4.159670661,8.002056398,1.081150841,0.924940316,3.141284016,1.486979419,3.047163685,13.20090553,15.56624093,-1530.139392,-1529.828074,-1530.149755,8.471398625,0.281991738,4.094703444,4.376695182,2.339053484,0.427523358
UHAHIX_spec_0_BB,O=C(Nc1c2ncccc2ccc1)CN=P(c3ccccc3)(c4ccccc4)c5ccccc5,4,0,-59.18751907,44.84623337,-0.27403,0.00546,-7.456739942,0.148574244,-3.654082849,7.605314186,0.877828393,1.139174818,3.845242934,1.78704514,1.99460901,13.50097125,14.51368626,-1700.431791,-1700.165929,-1700.43175,7.234477227,-0.001115667,3.617796447,3.61668078,1.807782728,0.55316382
UHAHOD_spec_0_BB,O=C(Nc1c2ncccc2ccc1)CN=P(C3CCCCC3)(C4CCCCC4)C5CCCCC5,4,0,56.83979416,103.7402039,-0.27595,0.00081,-7.50898583,0.022041234,-3.743472298,7.531027064,0.93039002,1.074818064,3.792997046,1.900188521,2.573788954,13.61411464,15.0928662,-1711.375922,-1711.114887,-1711.381442,7.103127799,0.150206928,3.476460435,3.626667364,1.89168213,0.52863004
UHEBIT_spec_0_BB,Cc1c(/N=C(c2ccccc2)\c3c(N=P(c4ccccc4)(c5ccccc5)c6ccccc6)cccc3)c(C)cc(C)c1,4,0,-5.152259827,111.2140884,-0.26332,0.01371,-7.165305848,0.373068294,-3.396118777,7.538374142,0.764994051,1.307199708,4.136677028,1.906851946,2.0129782,13.62077806,14.53205545,-1996.240559,-1995.989125,-1996.238843,6.841871148,-0.046694763,3.444282955,3.397588192,1.67576324,0.59674301
UHEPAY_spec_0_BA_PA,P1(=O)(Oc2c(-c3c(O1)ccc1ccccc31)c1c(cc2)cccc1)O,3,0,-82.9665451,8.209670067,-0.29722,-0.0123,-8.087772308,-0.33470022,-4.211236264,7.753072088,1.143708627,0.874348568,3.214210568,1.6294035,1.748845699,13.34332961,14.26792294,-1412.391297,-1412.100119,-1412.409828,7.923361029,0.504254453,3.709553288,4.213807741,2.393303762,0.417832461
UHINUV_spec_1_LA,FC(F)(c1cc(C(F)(F)F)cc(C[N@+]23[C@@H]([C@@H](O)c4ccnc5ccccc45)C[C@@H]([C@@H](C=C)C3)CC2)c1)F,5,1,32.19969177,83.52990723,-0.41218,-0.10787,-11.21599485,-2.935293718,-7.075644285,8.280701134,3.022977236,0.330799712,0.085988024,1.90688959,1.807876814,13.6208157,14.32695406,-1866.958034,-1866.550043,-1867.070684,11.1020063,3.06536421,4.018321044,7.083685254,6.243726699,0.160160758
UHUFEK_spec_0_LB_E,O1C(=O)[C@H]2[C@H](C(N[C@H]2c2c1cccc2)(C(=O)OCC)C(=O)OCC)c1ccccc1,8,0,-24.85505295,37.84949875,-0.31254,0.03619,-8.504650956,0.984780566,-3.759935195,9.489431522,0.744887227,1.342485095,2.79733192,1.745572829,1.827975846,13.45949894,14.34705309,-1396.509399,-1396.202764,-1396.478424,8.343967639,-0.842873115,4.593420377,3.750547262,1.53116889,0.653095819
UHUZED_spec_1_LB_E,C1(=O)C[C@]([C@@H](N1)c1ccc(cc1)Br)(c1ccccc1)O,8,0,-35.76619339,-27.41022682,-0.31942,0.02796,-8.691865388,0.760830744,-3.965517322,9.452696132,0.831790603,1.202225652,2.610117488,1.567641463,1.660883137,13.28156758,14.17996038,-3397.600064,-3397.283083,-3397.575719,8.625496783,-0.662461533,4.643979158,3.981517625,1.706777966,0.585899291
UJAXAF_spec_0_BB,Cc1c(N=P(c2ccccc2)(C/C(C)=N/c3c(C(C)C)cccc3C(C)C)c4ccccc4)c(C)ccc1,4,0,43.2273407,107.6358566,-0.26353,0.02074,-7.171020242,0.564364436,-3.303327903,7.735384678,0.705328545,1.417779002,4.130962634,1.910961537,2.101092878,13.62488765,14.62017012,-1809.353883,-1809.103933,-1809.342599,6.80148943,-0.307053438,3.554271434,3.247217996,1.483345449,0.674151797
UJEWIP_spec_0_LB_E,O=C(N[C@H](c1ccccc1)C)[C@@H]1C[C@@H](N[C@@H]1c1ccccc1)C(=O)OCC,8,0,11.75790691,37.89504623,-0.30464,0.04174,-8.289680896,1.135803836,-3.57693853,9.425484732,0.678717838,1.473366314,3.01230198,1.745907926,2.105566085,13.45983404,14.62464333,-1189.275479,-1188.975815,-1189.239059,8.15427697,-0.991039188,4.572658079,3.581618891,1.402684572,0.712918656
UJIBOE_spec_0_LB,c1cc(c2cc(cc(c3cc(cc(c4cccc[n+]4[O-])n3)c3ccccc3)n2)c2ccccc2)[n+]([O-])cc1,6,0,-54.25384903,40.04711151,-0.29199,-0.01181,-7.945456686,-0.321366634,-4.13341166,7.624090052,1.120467612,0.892484521,3.35652619,1.810234746,1.996526233,13.52416086,14.51560348,-1602.02571,-1601.734021,-1602.043645,7.937266055,0.488036459,3.724614798,4.212651257,2.382317578,0.419759317
UJIHAX_spec_0_BA_2H,O=C(Nc1n[nH]c(C)c1)Nc2cccc([N+]([O-])=O)c2,2,0,-8.066376686,-135.5114136,-0.30662,-0.022,-8.343559468,-0.5986508,-4.471105134,7.744908668,1.290575653,0.774848028,2.958423408,1.542430034,1.72728697,13.25635615,14.24636422,-925.202161,-924.899508,-925.220877,8.235611844,0.509288562,3.863161641,4.372450203,2.474439663,0.404131899
UJIKOP_spec_0_LB,c1(C(=O)Nc2cccc[n+]2[O-])c(cccc1)N1CCOCC1,6,0,-17.24951172,-31.70494843,-0.29121,-0.00333,-7.924231794,-0.090613962,-4.007422878,7.833617832,1.02503329,0.975578071,3.377751082,1.637221569,2.191063375,13.35114768,14.71014062,-1009.857768,-1009.574145,-1009.866063,7.717778902,0.225718563,3.74603017,3.971748733,2.10553403,0.474938892
UJOJUZ_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1)Nc1cc(c(cc1)Cl)Cl,2,0,-54.76040649,-129.9063416,-0.30397,-0.02178,-8.271449258,-0.592664292,-4.432056775,7.678784966,1.279051786,0.781829173,3.030533618,1.548289532,1.770292308,13.26221565,14.28936955,-2502.512773,-2502.213592,-2502.540866,8.141133863,0.76444986,3.688342002,4.452791862,2.687841225,0.372045786
UJOKAG_spec_0_BA_2H,Clc1cc(C(=O)NC(=S)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)ccc1,2,0,-58.64739227,-134.0931702,-0.31244,-0.02472,-8.501929816,-0.672665808,-4.587297812,7.829264008,1.343887573,0.744109864,2.80005306,1.550354135,2.396585902,13.26428025,14.91566315,-3421.72786,-3421.411965,-3421.75912,8.595945203,0.850628364,3.872658419,4.723286784,2.880377718,0.347176689
UJOLAH_spec_0_BA_2H,N(C(=O)NC(=O)C(C)(C)C)c1cccc(c1Cl)Cl,2,0,31.62308311,-64.54361725,-0.31057,0.02036,-8.451044498,0.554024104,-3.948510197,9.005068602,0.865664298,1.155182214,2.850938378,1.549491505,1.71492703,13.26341762,14.23400428,-1646.180151,-1645.874245,-1646.163581,8.324130528,-0.450892898,4.387511713,3.936618815,1.76603149,0.566241319
UJUVEC_spec_0_BA_2H,FC(F)(F)c1cc(cc(C(F)(F)F)c1)CNC(=S)Nc1cc(C(F)(F)F)cc(c1)C(F)(F)F,2,0,-73.50217438,-101.6946487,-0.31735,-0.0063,-8.63553779,-0.17143182,-4.403484805,8.46410597,1.145465244,0.873007719,2.666445086,1.682243287,2.515579978,13.3961694,15.03465722,-2398.055607,-2397.741225,-2398.06583,8.554774355,0.278182142,4.138296106,4.416478248,2.356680095,0.424325729
UKAJUN_spec_0_BB,O=[N+](c1c(non2)c2c(N=P(c3ccccc3)(c4ccccc4)c5ccccc5)cc1)[O-],4,0,-60.50968933,25.82656097,-0.28441,-0.03489,-7.739194274,-0.949405746,-4.34430001,6.789788528,1.389803416,0.719526221,3.562788602,1.743037423,2.033147432,13.45696354,14.55222468,-1710.679714,-1710.408337,-1710.72138,7.384548098,1.133790192,3.125378953,4.259169145,2.902131562,0.344574317
UKANUR_spec_0_BA_2H,O=C(NCCCCCC)Nc1c(C)c2c(C[C@H](C)/C2=C3[C@@H](C)Cc4c/3c(C)c(NC(NCCCCCC)=O)cc4C)c(C)c1,2,0,60.91281509,112.593071,-0.26318,0.02445,-7.161496252,0.66531873,-3.248088761,7.826814982,0.673970231,1.483745059,4.140486624,2.010165971,2.098118312,13.72409209,14.61719556,-1851.434121,-1851.182869,-1851.423199,6.836918673,-0.297202911,3.567060792,3.269857881,1.498708767,0.667241043
UKEWOW_spec_0_BA_2H,[C@@H](CCCC)(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1,2,0,-9.068892479,23.14041328,-0.29305,0.02383,-7.97430077,0.648447662,-3.662926554,8.622748432,0.778001994,1.28534375,3.327682106,1.784704235,2.024832023,13.49863035,14.54390927,-2005.722588,-2005.436139,-2005.708649,7.794678318,-0.379299704,4.086989011,3.707689307,1.681795566,0.59460259
UKEWUC_spec_0_BA_2H,[C@H](CCC)(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1,2,0,-9.971852303,21.6048336,-0.29315,0.02373,-7.97702191,0.645726522,-3.665647694,8.622748432,0.779158358,1.283436146,3.324960966,1.762834353,2.009595728,13.47676047,14.52867297,-1966.406188,-1966.119472,-1966.392166,7.801943763,-0.381558251,4.091751007,3.710192756,1.682107521,0.594492318
UKIJIK_spec_0_LB,[O-][n+]1c(c(c2c(c1C)cccc2)C)Cc1ccccc1,6,0,-45.28865051,-18.94108963,-0.27993,-0.00192,-7.617287202,-0.052245888,-3.834766545,7.565041314,0.971933519,1.028876955,3.684695674,1.611213116,2.374209934,13.32513923,14.89328718,-826.108089,-825.83665,-826.114925,7.386235205,0.18601713,3.600109037,3.786126168,1.990877389,0.502291103
UKIJOQ_spec_0_LB,c1(ccccc1)Cc1c(c2c(cccc2c([n+]1[O-])C)F)C,6,0,-45.22597504,-19.02051353,-0.28469,-0.0049,-7.746813466,-0.13333586,-3.940074663,7.613477606,1.019520195,0.980853547,3.55516941,1.613712097,2.252995108,13.32763821,14.77207235,-925.357655,-925.08062,-925.367765,7.538510199,0.275107254,3.631701473,3.906808727,2.1013779,0.475878232
UKIQIQ_spec_0_LB_E,N1[C@@H]([C@@](CC1)(O)c1ccccc1)C(=O)OCC,8,0,6.093100548,-25.1382885,-0.3056,0.04337,-8.31580384,1.180158418,-3.567822711,9.495962258,0.670251132,1.491978085,2.986179036,1.563664559,2.231253683,13.27759067,14.75033093,-786.096274,-785.788488,-786.055072,8.37528796,-1.121164103,4.748226032,3.627061929,1.385315078,0.721857443
UKOQUG_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)Cl)Nc1ccccc1C,2,0,-51.72739029,-83.4400177,-0.29628,-0.02239,-8.062193592,-0.609263246,-4.335728419,7.452930346,1.261150987,0.79292647,3.239789284,1.581152302,1.93081884,13.29507842,14.44989609,-1622.622603,-1622.330938,-1622.651055,7.936612981,0.774218753,3.581197114,4.355415867,2.648506459,0.37757129
ULANAW_spec_0_BA_1H,Oc1c(c2c(O)c(C(c3ccc([N+]([O-])=O)cc3)=O)cc4c2cccc4)c(cccc5)c5cc1C(c6ccc([N+]([O-])=O)cc6)=O,1,0,-55.79795074,84.75162506,-0.29057,-0.05566,-7.906816498,-1.514586524,-4.710701511,6.392229974,1.735756443,0.576117694,3.395166378,1.848158868,1.904286721,13.56208498,14.42336397,-2018.875868,-2018.597146,-2018.932421,7.584415831,1.538886304,3.022764763,4.561651067,3.441991371,0.290529491
ULANIE_spec_0_BA_1H,c1(c(O)c(S(=O)(=O)c2ccccc2)cc2c1cccc2)c1c(c(cc2c1cccc2)S(=O)(=O)c1ccccc1)O,1,0,-53.89422989,81.61560822,-0.30635,-0.01845,-8.33621239,-0.50205033,-4.41913136,7.83416206,1.246382308,0.802322043,2.965770486,1.826674903,1.876389105,13.54060102,14.39546635,-2480.440899,-2480.144575,-2480.464969,8.063390893,0.654978398,3.704206248,4.359184646,2.56498822,0.389865338
ULICOI_spec_0_BA_2H,S=C(Nc1ccc(C(=O)N)cc1)NC(=O)c1cc(F)c(F)c(F)c1F,2,0,-62.9034462,-110.8032379,-0.30844,-0.04181,-8.393084216,-1.137708634,-4.765396425,7.255375582,1.564977776,0.63898671,2.90889866,1.611865516,2.825095495,13.32579163,15.34417274,-1689.407137,-1689.094357,-1689.45395,8.511181692,1.273847268,3.618667212,4.89251448,3.307391442,0.302353083
ULOXAU_spec_1_BB,BrC(C(C(C)=C(C)C1=O)=O)=C1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,-61.44290543,31.70289993,-0.27727,-0.04379,-7.544904878,-1.191587206,-4.368246042,6.353317672,1.50170151,0.665911297,3.757077998,1.754821149,2.084447491,13.46874726,14.60352474,-4124.211867,-4123.949399,-4124.266115,7.142121735,1.476164027,2.832978854,4.309142881,3.277241611,0.305134659
UMALAV_spec_1_LB_E,O[C@]12c3c(N([C@H]1N[C@@H](C2)C(=O)OC)C(=O)OC(C)(C)C)cccc3,8,0,7.871146202,-1.350132942,-0.29213,0.04709,-7.949266282,1.281384826,-3.333940728,9.230651108,0.602078913,1.660911847,3.352716594,1.684180933,1.874901448,13.39810705,14.39397869,-1146.80307,-1146.518239,-1146.761072,7.750650273,-1.142824377,4.446737325,3.303912948,1.227398874,0.814731072
UMARAD_spec_0_BA_1H,[C@H]1(OC(=O)O[C@H]1[C@H](O)[C@@H](CO)O)CO,1,0,22.65696526,-84.95484924,-0.36432,0.06972,-9.913657248,1.897178808,-4.00823922,11.81083606,0.680137357,1.470291242,1.388325628,1.498880968,1.477639189,13.21280708,13.99671644,-800.611841,-800.243366,-800.546976,10.02672061,-1.765067461,5.895894038,4.130826577,1.447085726,0.691044063
UMEWUG_spec_0_LB_E,O=C(OC)[C@@](C)(N[C@H]1C(F)(F)F)[C@H]([N+]([O-])=O)[C@H]1c2ccccc2,8,0,-26.00133133,-33.71321869,-0.33448,0.00178,-9.101669072,0.048436292,-4.52661639,9.150105364,1.119673224,0.893117723,2.200313804,1.62686344,1.706160744,13.34078956,14.22523799,-1252.493741,-1252.161707,-1252.486959,9.035109988,-0.184547715,4.609828851,4.425281136,2.124060759,0.470796325
UMEXAN_spec_0_LB_E,[C@H]1(C(F)(F)F)N[C@@](C)(C(=O)OC)[C@H](C1)S(=O)(=O)c1ccccc1,8,0,-25.51852608,-34.21216583,-0.33261,0.01303,-9.050783754,0.354564542,-4.348109606,9.405348296,1.005069486,0.994956085,2.251199122,1.630657766,1.82209689,13.34458388,14.34117414,-1596.614037,-1596.28351,-1596.604431,8.994102408,-0.261392708,4.627747558,4.36635485,2.059863296,0.48546911
UMEXER_spec_0_LB_E,[C@H]1([C@@H](c2ccccn2)N[C@H](C1)C(F)(F)F)S(=O)(=O)c1ccccc1,8,0,-25.55493927,-36.99735641,-0.33768,0.01066,-9.188745552,0.290073524,-4.449336014,9.478819076,1.044254079,0.957621349,2.113237324,1.633243519,1.752206868,13.34716963,14.27128411,-1576.507485,-1576.173874,-1576.501144,9.078022365,-0.172547487,4.625284926,4.452737439,2.143313441,0.466567316
UMEXIV_spec_0_LB_E,[C@H]1([C@H]([C@@H]([C@@](C(=O)OC)(C)N1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F,8,0,-20.61429977,22.83433723,-0.3438,-0.00166,-9.35527932,-0.045170924,-4.700225122,9.310108396,1.186458592,0.842844417,1.946703556,1.751636775,1.882262143,13.46556289,14.40133939,-2376.316303,-2375.978874,-2376.324185,9.181915491,0.214480255,4.483717618,4.698197873,2.461468934,0.406261475
UMEXOB_spec_0_LB_E,O=C1N(C(=O)[C@H]2[C@](N[C@H]([C@@H]12)C(F)(F)F)(C(=O)OC)C)C,8,0,17.3262291,-77.40343475,-0.34563,0.03363,-9.405076182,0.915119382,-4.2449784,10.32019556,0.873037798,1.145425779,1.896906694,1.564061084,1.754963071,13.2779872,14.27404032,-1137.098898,-1136.753741,-1137.06642,9.39220519,-0.883771849,5.13798852,4.25421667,1.761230042,0.567785
UNECEW_spec_0_LB_E,N1[C@@]([C@H](C(=C)C1=O)C)(C(=O)OCc1ccccc1)C(C)C,8,0,5.822654724,2.430102348,-0.33423,0.03149,-9.094866222,0.856886986,-4.118989618,9.951753208,0.852416409,1.173135558,2.207116654,1.656876412,1.802957877,13.37080253,14.32203512,-940.953681,-940.622816,-940.924835,9.003299861,-0.784940044,4.894119953,4.109179908,1.725065965,0.579687977
UNECIA_spec_0_LB_E,N1[C@]([C@@H](C(=C)C1=O)c1ccccc1)(C(=O)OCc1ccccc1)CC(C)C,8,0,12.11904812,41.46075821,-0.32347,0.02657,-8.802071558,0.723006898,-4.03953233,9.525078456,0.856571498,1.167444869,2.499911318,1.743450274,1.810754294,13.45737639,14.32983154,-1172.003252,-1171.684526,-1171.981768,8.672980676,-0.584609718,4.628795197,4.044185479,1.766705535,0.566025283
UNIQAL_spec_0_BA_2H,S(c1c(cccc1)NC(=S)Nc1ccccc1)C(C)(C)C,2,0,-8.939476013,-19.86123085,-0.29065,0.01385,-7.90899341,0.37687789,-3.76605776,8.2858713,0.855866,1.168407204,3.392989466,1.646658776,2.255413421,13.36058489,14.77449067,-1565.80761,-1565.521785,-1565.800574,7.777698405,-0.19145941,3.984578908,3.793119497,1.805429865,0.553884711
UNIQEP_spec_0_BA_2H,S(C(C)(C)C)c1ccccc1NC(=S)NCCCSC,2,0,40.23355484,-15.38484859,-0.28961,0.02619,-7.880693554,0.712666566,-3.584013494,8.59336012,0.747388248,1.337992674,3.421289322,1.67012227,1.947632455,13.38404838,14.4667097,-1890.216694,-1889.930333,-1890.197905,7.792283716,-0.511274995,4.151779355,3.640504361,1.596095417,0.626528959
UNIQIT_spec_0_BA_2H,S=C(Nc1ccccc1)NCCSCc1ncccc1,2,0,-19.1698513,-44.20399094,-0.28522,0.01599,-7.761235508,0.435110286,-3.663062611,8.196345794,0.818537189,1.22169159,3.540747368,1.60385827,2.870635695,13.31778439,15.38971294,-1542.525414,-1542.240824,-1542.513004,7.744092326,-0.337693474,4.0408929,3.703199426,1.696863333,0.589322652
UNIQOZ_spec_0_BA_2H,S=C(NCCCSC)NCCSCc1ncccc1,2,0,40.51430893,-45.22033691,-0.29648,0.03547,-8.067635872,0.965188358,-3.551223757,9.03282423,0.698075699,1.432509399,3.234347004,1.628891866,3.0143648,13.34281798,15.53344205,-1866.932609,-1866.635472,-1866.898876,8.085513762,-0.917922156,4.501717959,3.583795803,1.426521216,0.701006048
UNOJUC_spec_1_BA_1H,Oc1c(cc2ccccc2c1c1c(O)ccc2ccccc12)c1c(O)c(c2c(c1)cccc2)c1c(O)ccc2ccccc12,1,0,-21.2094593,109.8008347,-0.28071,-0.01416,-7.638512094,-0.385313424,-4.011912759,7.25319867,1.109541095,0.901273513,3.663470782,1.873793853,1.942698337,13.58771997,14.46177558,-1840.905929,-1840.628418,-1840.931046,7.551462825,0.683468734,3.433997046,4.11746578,2.468482678,0.405107157
UNUBAH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)NCCC(=O)OC,2,0,5.378187656,-93.61322784,-0.30041,-0.00719,-8.174576674,-0.195649966,-4.18511332,7.978926708,1.097589572,0.911087373,3.127406202,1.560082225,3.025370085,13.27400834,15.54444733,-1199.176223,-1198.873312,-1199.186883,8.242632385,0.290073524,3.976279431,4.266352955,2.288793815,0.436911352
UNUFER_spec_0_LB_E,O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[C@@H](c1ccccc1)[C@H]1NC(=O)CC1,8,0,-73.85336304,-61.00447845,-0.337,0.03493,-9.1702418,0.950494202,-4.109873799,10.120736,0.834477979,1.198353972,2.131741076,1.629361201,1.687767383,13.34328732,14.20684463,-1682.834988,-1682.49964,-1682.797568,9.125288567,-1.018250588,5.071769577,4.05351899,1.619850424,0.61734095
UNUFIV_spec_0_LB_E,N1C(=O)CC[C@H]1[C@H](c1c2ccccc2n(c1)C)c1ccccc1,8,0,-20.45072746,15.19376278,-0.28027,0.03757,-7.626539078,1.022332298,-3.30210339,8.648871376,0.630364722,1.586383193,3.675443798,1.657548676,1.884194186,13.37147479,14.40327143,-958.964594,-958.690563,-958.932167,7.456767153,-0.882384068,4.169575611,3.287191543,1.295770751,0.771741451
UNUFOB_spec_0_LB_E,N1[C@@H](CCC1=O)[C@H](c1ccc(cc1)Br)OC(=O)C,8,0,4.663780212,-65.18320465,-0.32983,0.02345,-8.975136062,0.63810733,-4.168514366,9.613243392,0.903779885,1.106464103,2.326846814,1.548536814,1.625787911,13.26246293,14.14486516,-3358.540934,-3358.211709,-3358.523417,8.958673165,-0.476662094,4.717667629,4.241005536,1.906252132,0.524589577
UNUFUH_spec_0_LB_E,[C@H](OC(=O)c1ccccc1Cl)([C@@H]1CCC(=O)N1)C,8,0,4.117022038,-64.77046967,-0.33133,0.01351,-9.015953162,0.367626014,-4.324163574,9.383579176,0.996335741,1.003677736,2.286029714,1.550645996,1.648883889,13.26457211,14.16796113,-1244.532348,-1244.19992,-1244.521815,9.045831279,-0.286617676,4.666224478,4.379606802,2.055297149,0.486547651
UPACIY_spec_0_BA_2H,N(C(=S)NCCCC)CCCC,2,0,51.66249084,-21.47982788,-0.27762,0.07436,-7.554428868,2.023439704,-2.765494582,9.577868572,0.399251682,2.504685751,3.747554008,1.522499883,3.517784762,13.236426,16.03686201,-862.764837,-862.481612,-862.694561,7.706948765,-1.912308346,4.809628556,2.897320209,0.872672837,1.145904808
UPAVAK_spec_1_LB_E,O([C@@H]1C[C@@H](CC[C@H]1C(C)C)C)[C@@H]1OC[C@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccccc3)[C@H]2C1=O,8,0,46.16026306,90.5161438,-0.31807,0.03339,-8.655129998,0.908588646,-3.873270676,9.563718644,0.784330149,1.274973303,2.646852878,1.854286753,1.915785489,13.56821287,14.43486273,-1444.034108,-1443.721383,-1444.00822,8.509685065,-0.704448723,4.607066894,3.902618171,1.652941984,0.604981911
UPAVEO_spec_0_LB_E,N1[C@H]([C@@H]2[C@H]([C@H]1c1ccccc1)C(=O)[C@H](OC2)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)C(=O)OCC,8,0,45.93845749,90.76480865,-0.31782,0.03211,-8.648327148,0.873758054,-3.887284547,9.522085202,0.793470171,1.260286822,2.653655728,1.855591884,1.907817463,13.569518,14.42689471,-1444.034495,-1443.722217,-1444.010528,8.497521569,-0.652175624,4.574848596,3.922672973,1.681734699,0.594624111
UPOPOG_spec_0_LB_E,S=C1N[C@@H](CC1(C(=O)OC)C(=O)OC)/C=C/c1ccccc1,8,0,-39.12539291,-45.51719284,-0.29294,0.00324,-7.971307516,0.088164936,-3.94157129,8.059472452,0.96383382,1.037523253,3.33067536,1.630079315,3.18693968,13.34400543,15.70601693,-1373.841412,-1373.548519,-1373.843155,7.97002858,0.04742947,3.961299555,4.008729025,2.028363189,0.493008355
UQIBON_spec_0_BA_2H,O=C(Nc1c2c(nc3c1cccc3)cccc2)NC(C)(C)C,2,0,-11.42799377,-13.34200096,-0.27586,-0.0227,-7.506536804,-0.61769878,-4.062117792,6.888838024,1.197647622,0.834970138,3.795446072,1.658700065,1.858416239,13.37262618,14.37749348,-936.909482,-936.638439,-936.937684,7.37545949,0.767415903,3.304021794,4.071437697,2.508549573,0.398636731
UREHOQ_spec_0_BA_2H,Ic1c2nc(sc2ccc1NC(=O)Nc1sc(cc1C(=O)OCC)CC)N(C(=O)OC(C)(C)C)C,2,0,0.047517523,25.88986397,-0.27386,0.01773,-7.452114004,0.482458122,-3.484827941,7.934572126,0.76526028,1.306744941,3.849868872,1.812251674,1.952745369,13.52617779,14.47182262,-2582.208349,-2581.942063,-2582.197385,7.24601486,-0.29834579,3.772180325,3.473834535,1.599542617,0.625178716
URETUH_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1,2,0,2.51120019,21.00376129,-0.28756,-0.00257,-7.824910184,-0.069933298,-3.947421741,7.754976886,1.004654084,0.995367476,3.477072692,1.762589589,2.088037617,13.4765157,14.60711486,-2018.798395,-2018.516667,-2018.806676,7.666213299,0.225337603,3.720437848,3.945775451,2.092380595,0.477924524
URUJUP_spec_0_LB_C,O=C(O)[C@@H](N1[C]N(C(=C1c1ccccc1)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1,7,0,7.745509148,92.86010742,-0.27359,0.01198,-7.444766926,0.325992572,-3.559387177,7.770759498,0.815186539,1.226713093,3.85721595,1.838510587,2.02978747,13.5524367,14.54886472,-1422.490452,-1422.22271,-1422.487227,7.285634659,-0.087756765,3.686695712,3.598938947,1.756635556,0.569270044
URUTEJ_spec_0_LB_E,CS(=O)(=O)[C@@]1([C@H](c2ccccc2)N[C@@H](C1)C(=O)OCC)Br,8,0,5.189435959,-24.73949242,-0.33259,0.02564,-9.050239526,0.697700296,-4.176269615,9.747939822,0.894610975,1.117804306,2.25174335,1.628702183,1.737739851,13.3426283,14.2568171,-3872.447394,-3872.119962,-3872.429103,8.909883125,-0.497723717,4.703803421,4.206079704,1.880510822,0.531770404
USAZOF_spec_0_LB_E,S([C@@H]1[C@@]2([C@@H](NC1=O)c1ccc(cc1)C(C)(C)C)c1ccccc1N(C2=O)C)c1ccc(cc1)C,8,0,2.374981165,97.08655548,-0.29615,0.02458,-8.05865611,0.668856212,-3.694899949,8.727512322,0.782140725,1.278542298,3.243326766,1.8227408,2.252750716,13.53666691,14.77182796,-1781.430255,-1781.139268,-1781.413516,7.918163652,-0.455491625,4.186827638,3.731336014,1.662699023,0.60143176
USEZUQ_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)N[C@@H](C(=O)OCC)C,2,0,26.39542198,-57.5708046,-0.3005,-0.00636,-8.1770257,-0.173064504,-4.175045102,8.003961196,1.088898433,0.918359298,3.124957176,1.594117906,3.031924901,13.30804402,15.55100215,-1238.494809,-1238.192577,-1238.504964,8.224155845,0.276331767,3.973912039,4.250243806,2.272895353,0.439967462
USOJIW_spec_0_LB_E,c1cc(ccc1Br)[C@@H]1[C@H]([C@@H]([C@H](c2ccccn2)N1)C#N)C#N,8,0,-44.06486893,-25.99703217,-0.32584,0.00417,-8.866562576,0.113471538,-4.376545519,8.980034114,1.066485407,0.937659337,2.4354203,1.596354332,1.661892166,13.31028045,14.18096941,-3448.834194,-3448.511779,-3448.833387,8.773363531,-0.0219596,4.397661565,4.375701965,2.17692601,0.459363339
USOJOC_spec_0_LB_E,Brc1ccc([C@H]2N[C@@H](c3ncccc3)[C@H]([C@@H]2c4ccccc4)[N+]([O-])=O)cc1,8,0,-37.16235352,16.87905502,-0.32013,0.00029,-8.711185482,0.007891306,-4.351647088,8.719076788,1.085942517,0.920859055,2.590797394,1.690433455,1.751631719,13.40435957,14.27070896,-3699.93661,-3699.620439,-3699.935342,8.603455549,-0.034504055,4.318979802,4.284475747,2.125123671,0.470560849
USUKIF_spec_0_LB_E,s1c(ncc1)[C@@H]1N[C@](COC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC,8,0,25.99928856,16.66728973,-0.30946,0.03352,-8.420839844,0.912126128,-3.754356858,9.332965972,0.755129476,1.324276208,2.881143032,1.774576476,2.165194645,13.48850259,14.68427189,-1626.029339,-1625.72743,-1625.998505,8.215366563,-0.839036308,4.527201435,3.688165128,1.502314642,0.665639522
USUKOL_spec_0_LB_E,O(C(=O)[C@]1(N[C@@H](c2nccs2)[C@@H](C(=O)OC)C1)CC(C)C)C(C)(C)C,8,0,26.69984055,15.65152645,-0.31053,0.03204,-8.449956042,0.871853256,-3.789051393,9.321809298,0.770071024,1.298581519,2.852026834,1.744883856,2.159534142,13.45880997,14.67861139,-1511.494546,-1511.192033,-1511.465205,8.231802248,-0.798409687,4.515105968,3.71669628,1.529734998,0.653707996
USUKUR_spec_0_LB_E,s1c(ncc1)[C@@H]1N[C@@](C(=O)OC(C)(C)C)(CC(C)C)C[C@@H]1C(=O)C,8,0,27.20841789,15.50964069,-0.30861,0.02789,-8.397710154,0.758925946,-3.819392104,9.1566361,0.796567423,1.255386514,2.904272722,1.737487336,2.069152334,13.45141345,14.58822958,-1436.250325,-1435.948324,-1436.226484,8.217870011,-0.648746987,4.433308499,3.784561512,1.615374369,0.619051546
USULAY_spec_0_LB_E,s1c(ncc1)[C@@H]1N[C@@](C(=O)OC(C)(C)C)(Cc2ccccc2)C[C@@H]1C(=O)OC,8,0,12.38329411,36.54027939,-0.31175,0.03046,-8.48315395,0.828859244,-3.827147353,9.312013194,0.786460272,1.271520044,2.818828926,1.759306892,1.948059157,13.47323301,14.4671364,-1624.596041,-1624.291612,-1624.544583,8.283939291,-1.400244221,4.842091756,3.441847535,1.223264144,0.817484928
USUMED_spec_0_LB_E,O=C1N(Cc2c(OC)cc(OC)cc2)C(=O)[C@@]2(C[C@H]1N[C@@H]2c1ccccc1)c1ccc(cc1)Cl,8,0,-22.26180267,66.71152496,-0.288,0.02626,-7.8368832,0.714571364,-3.561155918,8.551454564,0.741501424,1.348615077,3.465099676,1.789246802,1.976105407,13.50317292,14.49518265,-1914.605805,-1914.3238,-1914.587506,7.673750857,-0.497941409,4.085846133,3.587904724,1.575323677,0.63479018
USUPOQ_spec_0_LB_E,Clc1c([C@H]2N[C@]([C@@H]3[C@H]2C(=O)N(C3=O)Cc2ccccc2)(/C=C/c2ccccc2)C)cccc1,8,0,-20.23158073,77.64269257,-0.29789,0.02348,-8.106003946,0.638923672,-3.733540137,8.744927618,0.796994702,1.254713486,3.19597893,1.783948451,1.907146265,13.49787457,14.42622351,-1802.278926,-1801.989092,-1802.263132,7.886788908,-0.429776852,4.15828288,3.728506028,1.671574254,0.598238456
UTALUY_spec_0_LB_E,Br[C@]1(C[C@@](N[C@H]1c1ccc(Br)cc1)(C)C1(OC)OO1)S(=O)(=O)c1ccccc1,8,0,-29.40982437,-2.775271893,-0.31577,0.0039,-8.592543778,0.10612446,-4.243209659,8.698668238,1.034918663,0.96625951,2.709439098,1.711765313,1.778299054,13.42569143,14.2973763,-6712.891012,-6712.579589,-6712.874123,8.474255822,-0.459573335,4.466914578,4.007341244,1.79752529,0.556320407
UTASUF_spec_0_LB_E,N1[C@H]([C@H]2C(=O)OC(=O)[C@H]2[C@@]1(C)C(=O)OC)c1ccc(cc1)C#N,8,0,-29.54736137,-28.76355362,-0.34209,-0.00249,-9.308747826,-0.067756386,-4.688252106,9.24099144,1.189250523,0.840865722,1.99323505,1.613250734,1.658595083,13.32717685,14.17767233,-1103.832833,-1103.493913,-1103.838084,9.222487688,0.142887061,4.539800313,4.682687375,2.415035854,0.414072528
UTASUG_spec_0_LB_E,N1C(=O)CC[C@@]21C(=O)C=Cc1c2cccc1,8,0,5.131218433,-76.04460144,-0.32419,-0.03023,-8.821663766,-0.822600622,-4.822132194,7.999063144,1.453480144,0.688003895,2.48031911,1.515336951,1.640203499,13.22926307,14.15928075,-707.246996,-706.925868,-707.280267,8.738342459,0.905350489,3.916495985,4.821846474,2.968240426,0.336899933
UTATAN_spec_1_LB_E,C1(=O)N[C@]2(CC1)C=CC(=O)c1cc(ccc21)Br,8,0,5.217910767,-76.31048584,-0.33403,-0.03122,-9.089423942,-0.849539908,-4.969481925,8.239884034,1.498549646,0.667311892,2.212558934,1.528355404,1.561216915,13.24228152,14.08029416,-3280.86011,-3280.527422,-3280.895821,9.052906243,0.971746305,4.040579969,5.012326274,3.108887199,0.321658502
UTATER_spec_0_LB_E,N1C(=O)CC[C@@]21c1ccccc1C=C[C@H]2O,8,0,6.60678339,-68.93863678,-0.30463,0.00916,-8.289408782,0.249256424,-4.020076179,8.538665206,0.946343023,1.05669929,3.012574094,1.51238544,1.67677836,13.22631155,14.19585561,-708.455352,-708.153787,-708.449651,8.206005841,-0.155132191,4.180569016,4.025436825,1.938030633,0.515987716
UTAXOF_spec_0_BA_2H,c1c(C[C@H](C[C@@H](C)C(=O)OCC)NC(=S)NCC)ccc(c2ccccc2)c1,2,0,16.26376152,50.88124847,-0.28692,0.02839,-7.807494888,0.772531646,-3.517481621,8.580026534,0.721016241,1.386931311,3.494487988,1.781865883,1.886583161,13.495792,14.40566041,-1552.775442,-1552.491732,-1552.753032,7.720146294,-0.609807474,4.164976884,3.55516941,1.517322891,0.659055502
UVESEU_spec_0_BA_2H,C(=S)(NCCCCCC)Nc1ccccc1,2,0,43.44208145,-45.31144714,-0.28563,0.03552,-7.772392182,0.966548928,-3.402921627,8.73894111,0.662544549,1.509332468,3.529590694,1.587594391,3.015399702,13.30152051,15.53447695,-1015.176177,-1014.890361,-1015.123593,7.777453502,-1.430884258,4.60416888,3.173284622,1.093545389,0.914456785
UXATAP_spec_0_BB,Cc1cccc(C)c1Nc2c(P(c3ccccc3)(c4ccccc4)=Nc5c(C)cc(C)cc5C)cccc2,4,0,7.870414257,97.43808746,-0.2604,0.02097,-7.08584856,0.570623058,-3.257612751,7.656471618,0.693011178,1.442978167,4.216134316,1.87709668,2.036358486,13.5910228,14.55543573,-1805.736874,-1805.491059,-1805.726658,6.688970291,-0.277991663,3.483480977,3.205489314,1.474841087,0.678039152
UXAYAU_spec_0_BA_2H,n1c(cccc1C#Cc1ccccc1)NC(=O)NCCCCCC,2,0,5.170133114,16.2871418,-0.29518,-0.0141,-8.032261052,-0.38368074,-4.207970896,7.648580312,1.157536323,0.863903776,3.269721824,1.711312019,1.876394348,13.42523813,14.39547159,-1015.488268,-1015.199098,-1015.508931,7.868720538,0.562269158,3.65322569,4.215494848,2.432151518,0.411158595
UXIBUA_spec_0_BA_2H,S=C(Nc1ccc(cc1)Cl)N[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2,2,0,67.2813797,22.55807495,-0.28701,0.02682,-7.809943914,0.729809748,-3.540067083,8.539753662,0.733749207,1.362863483,3.492038962,1.65023433,3.072702323,13.36416044,15.59177957,-1628.444721,-1628.161403,-1628.425342,7.709479425,-0.527329721,4.118404573,3.591074852,1.565632804,0.638719371
UXIDEM_spec_0_BA_2H,s1cc(nc1NC(=S)NCCC)C,2,0,35.80913544,-93.09902954,-0.28884,0.02121,-7.859740776,0.577153794,-3.641293491,8.43689457,0.785775985,1.272627337,3.4422421,1.461231807,2.3338408,13.17515792,14.85291805,-1273.38533,-1273.095727,-1273.367926,7.880503074,-0.473587206,4.17704514,3.703457934,1.641782673,0.609094015
UXIKAP_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ncc(Cl)cc1,2,0,19.38516617,-135.0576935,-0.30679,-0.02354,-8.348185406,-0.640556356,-4.494370881,7.70762905,1.310349102,0.763155405,2.95379747,1.50210271,1.839422811,13.21602882,14.35850006,-1597.134835,-1596.831474,-1597.16288,8.254877515,0.763143713,3.745866901,4.509010614,2.71381462,0.368485007
UYAFUX_spec_0_BA_2H,S=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cc1)Br,2,0,67.96198273,22.13226509,-0.28773,0.02546,-7.829536122,0.692802244,-3.568366939,8.522338366,0.747050989,1.338596715,3.472446754,1.650299983,3.050571948,13.3642261,15.56964919,-3742.448191,-3742.164493,-3742.430781,7.719819757,-0.473750474,4.096785115,3.623034642,1.602034235,0.624206386
UYEHAI_spec_0_BA_1H,FC(F)(F)C(O)(C(F)(F)F)[C@@H]1OC(O[C@H]1C(O)(C(F)(F)F)C(F)(F)F)(C)C,1,0,-76.34436035,-58.55715179,-0.37473,0.06793,-10.19692792,1.848470402,-4.17422876,12.04539832,0.723271463,1.38260674,1.105054954,1.621907306,1.608680531,13.33583342,14.12775778,-1924.496578,-1924.123993,-1924.435162,10.13855947,-1.671215342,5.904887406,4.233672063,1.51772404,0.658881308
UYOZUE_spec_0_BA_2H,n1nc(NC(=O)Nc2cccc(c2)Cl)sc1,2,0,24.77956963,-132.2044678,-0.31493,0.01574,-8.569686202,0.428307436,-4.070689383,8.997993638,0.920789274,1.086024814,2.732296674,1.425572554,1.614575361,13.13949867,14.13365261,-1499.834301,-1499.521439,-1499.819515,8.513413027,-0.40234776,4.457880393,4.055532633,1.844749465,0.54207903
UZEREY_spec_0_BB,Cc1c(/N=C(C(C)(C)C)\Nc2c(P(c3ccccc3)(c4ccccc4)=Nc5ccccc5)cccc2)c(C)ccc1,4,0,26.07581902,121.7503967,-0.266,0.01133,-7.2382324,0.308305162,-3.464963619,7.546537562,0.795462342,1.257130536,4.063750476,1.912665983,2.17287581,13.6265921,14.69195306,-1938.509508,-1938.25828,-1938.508774,6.836265599,-0.019973167,3.428119383,3.408146216,1.694144709,0.590268349
UZIVOQ_spec_0_BA_2H,c1(cc2c(cc1)cccc2)C(=O)NC(=O)NC,2,0,-37.20464325,-113.2658615,-0.30928,-0.01325,-8.415941792,-0.36055105,-4.388246421,8.055390742,1.195268316,0.836632233,2.886041084,1.531471943,1.693917445,13.24539806,14.21299469,-762.648194,-762.340466,-762.664759,8.373709699,0.450756841,3.961476429,4.41223327,2.457139753,0.406977258
UZOGIA_spec_0_LB_E,[C@@]12([C@H]([C@H](C(=O)OCC)NC1=S)C(=O)OCC)C(=O)N(c1ccc(cc21)Br)C,8,0,-30.39980316,-5.027098179,-0.29663,0.01344,-8.071717582,0.365721216,-3.852998183,8.437438798,0.879745344,1.136692574,3.230265294,1.687832657,1.817050845,13.40175877,14.33612809,-4155.531804,-4155.241494,-4155.52655,7.899741534,-0.142968696,4.021355115,3.878386419,1.8702503,0.53468779
Ur2,c1c(cccc1)NC(=O)Nc1ccccc1,2,0,-40.98056412,-131.614975,-0.28983,0.04086,-7.886680062,1.111857804,-3.387411129,8.998537866,0.637578812,1.568433552,3.415302814,1.482093716,1.733930343,13.19601983,14.25300759,-687.380914,-687.092659,-687.341437,7.843822107,-1.074224438,4.459023272,3.384798835,1.284683041,0.778402118
Ur3,c1c(cccc1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-66.98282623,-103.2208862,-0.30734,0.00462,-8.363151676,0.125716668,-4.118717504,8.488868344,0.999181115,1.000819556,2.9388312,1.584309337,1.741855142,13.29823545,14.26093239,-1361.587726,-1361.282949,-1361.586992,8.293408858,-0.019973168,4.156691013,4.136717845,2.058420325,0.485809428
Ur4,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,-71.7948761,-101.6840973,-0.33162,-0.00384,-9.023844468,-0.104491776,-4.564168122,8.919352692,1.167777044,0.856327845,2.278138408,1.657372948,1.732499689,13.37129906,14.25157693,-2035.793199,-2035.466006,-2035.800757,8.9033796,0.205663761,4.348857919,4.554521681,2.384955789,0.419294984
Ur6,c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)Nc1cccc(c1)C(F)(F)F,2,0,-69.78864288,-101.9415436,-0.32072,0.00086,-8.727240208,0.023401804,-4.351919202,8.750642012,1.082160641,0.924077223,2.574742668,1.621969775,1.730705511,13.33589589,14.24978276,-1698.691033,-1698.373937,-1698.69413,8.628626094,0.084273706,4.272176194,4.3564499,2.221193002,0.450208514
VADDIP_spec_0_LB_E,Clc1ccc([C@@H]2N[C@@H]([C@H]([C@@H]2C(=O)C)c2ccccc2)C(=O)OC)cc1,8,0,-24.18024445,20.00463867,-0.31146,0.03989,-8.475262644,1.085462746,-3.694899949,9.56072539,0.7139775,1.40060436,2.826720232,1.673410483,1.778303293,13.3873366,14.29738054,-1514.863119,-1514.555263,-1514.828441,8.377192758,-0.943636929,4.660414844,3.716777915,1.482103904,0.674716528
VAJFUI_spec_0_BA_2H,[Si](OCC)(OCC)(OCC)CCCNC(=O)Nc1ccc(/N=N/c2ccccc2)cc1,2,0,-0.238334969,26.96435165,-0.27934,-0.02177,-7.601232476,-0.592392178,-4.096812327,7.008840298,1.197335831,0.835187567,3.7007504,1.835974394,1.947390159,13.54990051,14.46646741,-1667.224913,-1666.952645,-1667.254768,7.408793455,0.812396347,3.298198554,4.110594901,2.561548397,0.390388876
VAKZUD_spec_0_BA_2H,c1(cccc(n1)N)NC(=S)Nc1c(cccc1)OC,2,0,-25.44345093,-85.67030334,-0.2783,0.01586,-7.57293262,0.431572804,-3.570679908,8.004505424,0.796411167,1.255632821,3.729050256,1.560014567,2.036376804,13.27394068,14.55545405,-1196.294166,-1196.021204,-1196.283872,7.427678167,-0.280114152,3.853896159,3.573782008,1.657013748,0.603495295
VALBAM_spec_0_BA_2H,c1(cccc(n1)N)NC(=S)Nc1ccc(cc1)Cl,2,0,-4.359572411,-134.707962,-0.28889,0.00577,-7.861101346,0.157009778,-3.852045784,8.018111124,0.925296276,1.080734924,3.44088153,1.519333145,2.092939497,13.23325926,14.61201674,-1541.370644,-1541.08594,-1541.33373,7.747194425,-1.004481619,4.375838022,3.371356403,1.298727688,0.769984354
VALBEQ_spec_0_BA_2H,Nc1nc(NC(Nc2ccc([N+]([O-])=O)cc2)=S)ccc1,2,0,-7.309474468,-135.5473328,-0.30072,-0.02976,-8.183012208,-0.809811264,-4.496411736,7.373200944,1.371027228,0.729380117,3.118970668,1.559316765,1.943602348,13.27324288,14.46267959,-1286.283797,-1285.986622,-1286.313893,8.086547795,0.818954294,3.63379675,4.452751045,2.728137156,0.366550486
VALRUY_spec_0_LB_E,OC(c1cc(OC)c2ccccc2c1OC)(c1cc(OC)c2c(c1OC)cccc2)[C@H]1N[C@@H]2[C@H](C1)CCCC2,8,0,32.77988052,108.0693436,-0.26005,0.02227,-7.07632457,0.605997878,-3.235163346,7.682322448,0.681192566,1.468013673,4.225658306,1.894545148,2.038943793,13.60847126,14.55802104,-1710.721062,-1710.471067,-1710.70764,6.802713943,-0.365231411,3.583972677,3.218741266,1.445364721,0.691866894
VAMKAY_spec_0_LB_E,[C@H]1([C@@]2([C@@H](C(=O)c3ccccc3)[C@]3(N1)C(=O)Nc1c3cc(cc1)OC)C(=O)Nc1ccccc21)c1ccc(cc1)F,8,0,-27.4520359,93.33440399,-0.27972,0.00308,-7.611572808,0.083811112,-3.763880848,7.69538392,0.920473831,1.086396991,3.690410068,1.828655071,1.924748189,13.54258119,14.44382543,-1798.970575,-1798.697666,-1798.976647,7.426235963,0.165227621,3.630504171,3.795731792,1.984239538,0.503971411
VAMNUV_spec_0_LB_E,Brc1ccccc1[C@H]2[C@@H](NC(C(OCC)=O)([C@@H]2[N+]([O-])=O)C(OCC)=O)C(F)(F)F,8,0,-29.57138062,-7.061554909,-0.32815,-0.00866,-8.92942091,-0.235650724,-4.582535817,8.693770186,1.207740374,0.827992523,2.372561966,1.712043342,1.780084689,13.42596946,14.29916193,-4093.318175,-4092.991705,-4093.324978,8.883705758,0.185119154,4.349293302,4.534412456,2.363705422,0.423064562
VANQIN_spec_0_BA_2H,O=C(NC1CCCCC1)Nc1nc(=O)n(c(=O)[nH]1)Cc1ccccc1,2,0,24.94199181,-20.18562317,-0.3201,0.02383,-8.71036914,0.648447662,-4.030960739,9.358816802,0.868092881,1.151950467,2.591613736,1.689561878,1.821063435,13.40348799,14.34014068,-1160.068288,-1159.749709,-1160.012138,8.668980601,-1.52792011,5.098450355,3.570530245,1.25025109,0.799839334
VANWOX_spec_0_LB_E,O(C(=O)[C@@H]1N[C@@H]([C@@H](C1)C(=O)OC(C)(C)C)c1ccc(cc1)Br)C,8,0,7.971261024,2.801122189,-0.30615,0.03928,-8.33077011,1.068863792,-3.630953159,9.399633902,0.701294379,1.425934714,2.971212766,1.673496681,1.887963615,13.3874228,14.40704086,-3591.023134,-3590.72125,-3590.991557,8.214686278,-0.859254378,4.536970328,3.67771595,1.490597649,0.670871848
VAPGOK_spec_0_BB,CCP(c1c(oc2c3cccc2P(CC)(CC)=NCc4ccccc4)c3ccc1)(CC)=NCc5ccccc5,4,0,32.69965363,94.93818665,-0.28196,0.00046,-7.672526344,0.012517244,-3.83000455,7.685043588,0.95438202,1.047798448,3.629456532,1.920206881,2.781176384,13.634133,15.30025363,-2187.237389,-2186.972176,-2187.246639,7.216817028,0.25170545,3.482555789,3.734261239,2.002079485,0.499480669
VAPRIO_spec_1_LB_C,N1([C]N(C(=C1C)C)Cc1ccccc1)Cc1ccccc1,7,0,-16.73223305,-1.509851217,-0.43809,-0.09394,-11.92104223,-2.556238916,-7.238640571,9.36480331,2.79759839,0.357449448,-0.61905935,,,,,-846.002549,,-846.105291,,,,,,
VAPSUC_spec_0_BB,O=C(C)OC[C@H]([C@@H](OC(C)=O)[C@@H]([C@H]1OC(C)=O)OC(C)=O)O[C@H]1N=P(c2ccccc2)(c3ccccc3)c4ccccc4,4,0,10.13338184,103.5735397,-0.30887,0.01321,-8.404785118,0.359462594,-4.022661262,8.764247712,0.923171284,1.083222602,2.897197758,1.904433394,2.381345311,13.61835951,14.90042256,-2313.195303,-2312.907523,-2313.19067,7.830896692,-0.126070416,3.978483554,3.852413138,1.865168824,0.536144496
VAQMIL_spec_0_BA_2H,Oc1c(C#Cc2ccccc2NC(NCCCCCC)=O)cc([N+]([O-])=O)cc1,2,0,-0.799759865,21.00382042,-0.29853,-0.03335,-8.123419242,-0.90750019,-4.515459716,7.215919052,1.412805237,0.707811646,3.178563634,1.755957973,1.85319073,13.46988409,14.37226798,-1279.195833,-1278.905097,-1279.23035,7.91133359,0.939255894,3.486038848,4.425294742,2.808808852,0.356022803
VARDOJ_spec_0_BA_2H,C(C)(NC1=C(C(=O)C1=O)NC(C)C)C,2,0,45.01319885,-76.11463928,-0.27841,0.03874,-7.575925874,1.054169636,-3.260878119,8.63009551,0.616060743,1.62321656,3.726057002,1.500227252,1.794967462,13.21415337,14.31404471,-650.673027,-650.396501,-650.6296,7.524659596,-1.181709468,4.353184532,3.171475064,1.155275409,0.865594465
VARGIF_spec_0_BA_2H,Clc1ccc(C(NC(=O)Nc2ccccc2)c2ccc(cc2)Cl)cc1,2,0,-56.3133049,-22.36286736,-0.29964,0.02461,-8.153623896,0.669672554,-3.741975671,8.82329645,0.793489259,1.260256505,3.14835898,1.638415009,1.825513449,13.35234112,14.34459069,-1876.968842,-1876.672755,-1876.948726,8.056941792,-0.547384522,4.302163157,3.754778635,1.638520214,0.610306782
VASPOW_spec_0_LB_E,[C@H]1([C@H](c2ccccc2)N[C@@]([C@H]1C)(C(=O)OCC)C#N)C=O,8,0,-0.595120311,-19.58140182,-0.3306,0.02752,-8.99608884,0.748857728,-4.123615556,9.744946568,0.872462724,1.146180774,2.305894036,1.624190991,1.693883329,13.33811711,14.21296057,-955.74589,-955.418573,-955.719055,8.906753814,-0.730217919,4.818485866,4.088267947,1.734355488,0.576583063
VATKAD_spec_1_BA_2H,S=C(Nc1ncccc1)Nc1ncccc1,2,0,5.976613045,-133.9841461,-0.29533,0.00333,-8.036342762,0.090613962,-3.9728644,8.126956724,0.971067773,1.02979424,3.265640114,1.479943625,2.41694782,13.19386974,14.93602507,-1042.429739,-1042.137156,-1042.43051,7.961593046,0.020979989,3.970306528,3.991286518,2.006188685,0.498457601
VATLIN_spec_0_BA_2H,O=C(NC(Nc1ccc(C)cc1)=O)c2sc(N)c(C(OCC)=O)c2c3cccc([N+]([O-])=O)c3,2,0,-42.50334549,1.182216644,-0.28757,-0.03724,-7.825182298,-1.013352536,-4.419267417,6.811829762,1.43352999,0.697578709,3.476800578,1.766307597,1.891274297,13.48023371,14.41035154,-1919.005035,-1918.722725,-1919.043476,7.682050334,1.046033427,3.318008453,4.364041881,2.869923601,0.348441331
VATLUZ_spec_1_BA_2H,Brc1ccc(cc1)[C@@H]1C(=C(N)S[C@H]1C(=O)NC(=O)Nc1ccc(C)cc1)C(=O)OCC,2,0,-43.02046585,1.444462538,-0.29505,0.00872,-8.02872357,0.237283408,-3.895720081,8.266006978,0.918014889,1.089306952,3.273259306,1.747138415,2.041729423,13.46106453,14.56080667,-4289.301563,-4289.01335,-4289.301315,7.842679228,-0.006748427,3.924713828,3.9179654,1.955614289,0.511348279
VATQUD_spec_0_BA_2H,Cc1cccc(n1)NC(=S)N[C@H]([C@H](OC)c1ccccc1)C,2,0,-8.817934036,-17.79491043,-0.2832,0.02056,-7.70626848,0.559466384,-3.573401048,8.265734864,0.772417411,1.294636793,3.595714396,1.661502301,2.964951315,13.37542842,15.48402856,-1298.195663,-1297.914573,-1298.180236,7.648852426,-0.419790268,4.034321347,3.614531079,1.61921099,0.617584741
VAVTET_spec_0_LB_E,OC[C@H]1NC(=O)C[C@@H]1NC(C)C,8,0,46.23839569,-78.04971313,-0.31216,0.08972,-8.494310624,2.441406808,-3.026451908,10.93571743,0.418784191,2.387864733,2.807672252,1.498929805,1.915536937,13.21285592,14.43461418,-574.49727,-574.181191,-574.411775,8.600952101,-2.326438643,5.463695372,3.137256729,0.900707224,1.110238681
VAWCII_spec_0_LB_E,N1=C([C@H]2[C@@H]([C@]3(N[C@@H]2c2ccc(Br)cc2)c2ccccc2N(Cc2ccccc2)C3=O)c2ccc(Br)cc2)C(c2c1cccc2)(C)C,8,0,25.5005703,124.8484192,-0.30062,0.01617,-8.180291068,0.440008338,-3.870141365,8.620299406,0.868762991,1.151061925,3.121691808,1.914194201,2.001192851,13.62812032,14.5202701,-6932.136808,-6931.848279,-6932.132455,7.851278031,-0.118451224,3.984864627,3.866413403,1.875741588,0.533122476
VAYFEJ_spec_0_BA_2H,S=C(Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F,2,0,4.43106699,-151.4785309,-0.31668,-0.0014,-8.617306152,-0.03809596,-4.327701056,8.579210192,1.091533837,0.916142007,2.684676724,1.504629858,2.494922307,13.21855597,15.01399955,-2002.796499,-2002.480958,-2002.800904,8.586312367,0.119866217,4.233223075,4.353089292,2.238174796,0.446792628
VEDSIJ_spec_0_LB_E,O=C(OCC)[C@@H]1[C@]23[C@H]4CC[C@](C4(C)C)([C@@H]3OC(=O)[C@H](N2)[C@H]1C)C,8,0,40.79968262,66.05472565,-0.32287,0.05796,-8.785744718,1.577172744,-3.604285987,10.36291746,0.62679634,1.595414549,2.516238158,1.717155238,1.9346175,13.43108135,14.45369475,-1057.932342,-1057.614956,-1057.87991,8.6365174,-1.426748125,5.031632763,3.604884638,1.291349534,0.774383676
VEDVAE_spec_0_LB_E,S(=O)(=O)(N1c2ccccc2[C@H]2NC(/C(=C/c3ccccc3)/[C@@H]12)(C(=O)OCC)C(=O)OCC)c1ccccc1,8,0,-12.75391865,80.05886841,-0.29443,0.01224,-8.011852502,0.333067536,-3.839392483,8.344920038,0.883228034,1.132210439,3.290130374,1.83943598,1.964256178,13.55336209,14.48333342,-2081.069801,-2080.786005,-2081.062808,7.722486474,-0.19028932,3.956387897,3.766098577,1.792480775,0.557886039
VEDVEI_spec_0_LB_E,S(=O)(=O)(N1c2ccccc2[C@H]2NC(C(=C)[C@@H]12)(C(=O)OCC)C(=O)OCC)c1c(cc(cc1C)C)C,8,0,-4.712309837,76.9729538,-0.29589,0.02056,-8.051581146,0.559466384,-3.746057381,8.61104753,0.81482223,1.227261559,3.25040173,1.832623644,1.97226526,13.54654976,14.49134251,-1967.965697,-1967.682642,-1967.955934,7.702322827,-0.265664898,3.983993862,3.718328964,1.735189707,0.576305862
VEFTOP_spec_1_BB,C1(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=Nc5nnnn5C(N=P(c6ccccc6)(c7ccccc7)c8ccccc8)=N1,4,0,-11.07811356,106.3942261,-0.27824,0.0096,-7.571299936,0.26122944,-3.655035248,7.832529376,0.852807696,1.172597298,3.73068294,1.91415359,2.170349319,13.62807971,14.68942656,-2624.973976,-2624.71086,-2624.973894,7.159754722,-0.002231335,3.580993029,3.578761694,1.788265875,0.559200963
VEGMEA_spec_0_BA_2H,O=C(NC(=S)Nc1cc(Cl)ccc1)c1ccccc1,2,0,-45.22797775,-122.8297119,-0.30227,-0.02112,-8.225189878,-0.574704768,-4.399947323,7.65048511,1.265248946,0.790358295,3.076792998,1.549291506,2.980966049,13.26321762,15.50004329,-1583.302706,-1582.995514,-1583.328915,8.359124389,0.713183583,3.822970403,4.536153986,2.691191771,0.371582587
VEHQUU_spec_0_LB_E,[Si]([C@@H]1[C@H](NC(=O)[C@H]1[C@H](O)C)CO)(C)(c1ccccc1)C,8,0,32.08633423,2.971570015,-0.33324,0.03326,-9.067926936,0.905051164,-4.081437886,9.9729781,0.835163531,1.19737029,2.23405594,1.661815905,1.732286093,13.37574202,14.25136334,-1155.494906,-1155.164736,-1155.466533,8.984387938,-0.772069052,4.878228495,4.106159443,1.728142233,0.578656074
VEHWIO_spec_0_LB_E,[Si]([C@H]1[C@@H](C(=O)N[C@@H]1CO)[C@H](O)/C=C/C)(C)(C)c1ccccc1,8,0,32.04708099,3.163593054,-0.3331,0.03343,-9.06411734,0.909677102,-4.077220119,9.973794442,0.833370088,1.199947076,2.237865536,1.698925696,1.750846374,13.41285181,14.26992362,-1232.891961,-1232.560678,-1232.863503,9.014674226,-0.774382021,4.894528124,4.120146103,1.734141012,0.576654374
VEJTIN_spec_0_LB_E,[C@@]12([C@@H]3[C@H]([C@]([C@H](C1)c1ccccc1)(N2)C(=O)OC)C(=O)N(C3=O)c1ccccc1)c1ccccc1,8,0,-23.64764023,74.00172424,-0.31756,0.03469,-8.641252184,0.943963466,-3.848644359,9.58521565,0.772651547,1.29424448,2.660730692,1.782618331,1.849467033,13.49654445,14.36854428,-1491.937202,-1491.619671,-1491.906964,8.640463053,-0.822818313,4.731640683,3.90882237,1.614544863,0.619369596
VEJXAM_spec_0_LB,O=C(N1[C@H](C(=O)Nc2[n+]([O-])cccc2)CCC1)[C@@H](NC(=O)OC(C)(C)C)C,6,0,13.54597092,18.59234428,-0.29767,0.00826,-8.100017438,0.224766164,-3.937625637,8.324783602,0.931249171,1.073826459,3.201965438,1.755143316,2.204277198,13.46906943,14.72335444,-1296.813737,-1296.519636,-1296.792223,8.002899951,-0.58542606,4.294163005,3.708736946,1.601561203,0.62439075
VELZUJ_spec_0_LB_E,O(C(=O)[C@@H]1N[C@@](/C=C/c2ccccc2)([C@@H]([C@H]1c1ccccc1)C(=O)C(=O)OC)C(=O)OC)C(C)(C)C,8,0,-4.875044346,75.36450958,-0.29644,-0.01598,-8.066547416,-0.434838172,-4.250692794,7.631709244,1.183770808,0.844758118,3.23543546,1.850994188,1.966746556,13.5649203,14.4858238,-1667.07817,-1666.789153,-1667.101701,7.864557194,0.640311453,3.61212287,4.252434324,2.503126046,0.399500457
VEMBAR_spec_0_BA_2H,O=C(NC(=S)Nc1ccccc1C)c1ccc(OCC)cc1,2,0,-20.03958321,-25.34568024,-0.28964,-0.00721,-7.881509896,-0.196194194,-4.038852045,7.685315702,1.061265827,0.942270989,3.42047298,1.649108438,2.03219635,13.36303455,14.5512736,-1316.869708,-1316.584928,-1316.884011,7.749262492,0.389204654,3.680028919,4.069233573,2.249800509,0.444483854
VEMGAX_spec_1_BB,[C@@]([C@@H]1[N@]2CC[C@@H](C1)[C@H](C2)C=C)(c1ccccc1)(O)c1ccnc2ccc(cc12)OC,4,0,32.24626923,79.19959259,-0.29112,0.00753,-7.921782768,0.204901842,-3.858440463,8.12668461,0.915967798,1.091741438,3.380200108,1.78604895,1.901839408,13.49997507,14.42091665,-1267.582302,-1267.29842,-1267.582624,7.724826655,0.008762071,3.858032292,3.866794363,1.937788167,0.516052279
VEMGEB_spec_1_BB,c1c2nccc(c2cc(c1)OC)[C@@]([C@H]1C[C@H]2[C@@H](C=C)C[N@@]1CC2)(O)C,4,0,35.45777893,53.14494324,-0.29134,0.00418,-7.927769276,0.113743652,-3.907012812,8.041512928,0.949121717,1.053605646,3.3742136,1.735120308,2.284381281,13.44904642,14.80345853,-1075.84923,-1075.565461,-1075.850836,7.721751767,0.043701508,3.839025129,3.882726637,1.963462811,0.509304273
VEPTUG_spec_0_BA_2H,N(CCc1ccccc1)C(=O)NCCc1ccccc1,2,0,-14.30910301,-18.81370163,-0.31277,0.0562,-8.510909578,1.52928068,-3.490814449,10.04019026,0.606850329,1.647852778,2.791073298,1.621693707,1.715023746,13.33561982,14.23410099,-844.647483,-844.334006,-844.589708,8.530148038,-1.572138635,5.051143336,3.479004701,1.198092482,0.834660108
VEPVAO_spec_0_BB,O=S(Cc1ccccc1)(/C=C(C(F)(C(F)(C(F)F)F)F)\N=P(c2ccccc2)(c3ccccc3)c4ccccc4)=O,4,0,-40.95855713,70.03651428,-0.30342,0.00228,-8.256482988,0.062041992,-4.097220498,8.31852498,1.00902599,0.99105475,3.045499888,1.838611618,2.130558635,13.55253773,14.64963588,-2701.584152,-2701.300092,-2701.591112,7.729670284,0.189391344,3.77013947,3.959530814,2.079218076,0.480950032
VERTOB_spec_0_LB_E,N1C(=O)CC[C@H]1C(=O)N[C@@H](C)C(=O)O,8,0,24.51453781,-90.95604706,-0.33797,0.05635,-9.196636858,1.53336239,-3.831637234,10.72999925,0.684130705,1.461708988,2.105346018,1.456538405,1.62574092,13.17046452,14.14481817,-722.595622,-722.251658,-722.537895,9.35974199,-1.570832488,5.465287239,3.894454751,1.387555415,0.720691937
VETHOS_spec_0_BA_2H,O=N(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1,2,0,-28.93959045,-127.6350479,-0.31961,-0.03968,-8.697035554,-1.079748352,-4.888391953,7.617287202,1.568562091,0.637526564,2.604947322,1.582905245,1.849849441,13.29683136,14.36892669,-1787.818387,-1787.504215,-1787.859776,8.549059961,1.126252635,3.711403663,4.837656298,3.152839273,0.31717443
VEWKOA_spec_0_BA_2H,c1(=O)c(cc2ccc(cc2o1)N(CC)CC)NC(=S)Nc1c2ccccc2ccc1,2,0,-46.23374939,39.06101227,-0.26121,-0.00676,-7.107889794,-0.183949064,-3.645919429,6.92394073,0.95991062,1.041763659,4.194093082,1.759233469,1.974562568,13.47315958,14.49363981,-1641.382575,-1641.13087,-1641.397696,6.849245437,0.411463579,3.218890929,3.630354508,2.047207275,0.488470323
VEYWIH_spec_0_BA_2H,CCCCCCNC(=S)Nc1ccc(cc1)C(=O)C,2,0,49.06869507,-45.878685,-0.29431,0.00088,-8.008587134,0.023946032,-3.992320551,8.032533166,0.992129323,1.007933116,3.293395742,1.648913036,2.93589625,13.36283915,15.4549735,-1167.833837,-1167.540224,-1167.836173,7.989620788,0.06356583,3.963027479,4.026593309,2.045589359,0.488856669
VEYWUT_spec_0_BA_2H,CCc1ccc(cc1)NC(=S)NCCCCCC,2,0,50.64569855,-46.07107925,-0.27899,0.0415,-7.591708486,1.1292731,-3.231217693,8.720981586,0.598600494,1.670563271,3.71027439,1.646807105,2.428966335,13.36073322,14.94804358,-1093.812719,-1093.53434,-1093.761645,7.575082321,-1.389795044,4.482438682,3.092643638,1.066879589,0.937312899
VEYXAA_spec_0_BA_2H,C(CCNC(=S)Nc1ccc(cc1)OC)CCC,2,0,48.37243652,-45.72769165,-0.27563,0.04393,-7.500278182,1.195396802,-3.15244069,8.695674984,0.571426734,1.750005629,3.801704694,1.623188435,1.81464053,13.33711455,14.33371778,-1129.708641,-1129.435538,-1129.670369,7.431514974,-1.041434701,4.236474837,3.195040137,1.204808463,0.83000745
VEYXEE_spec_0_BA_2H,c1(ccc(cc1)NC(=S)NCCCCCC)C(=O)C(F)(F)F,2,0,45.49908829,-47.90166473,-0.30082,-0.0347,-8.185733348,-0.94423558,-4.564984464,7.241497768,1.438865538,0.694991974,3.116249528,1.67376738,2.655668466,13.38769349,15.17474571,-1465.611708,-1465.313009,-1465.64973,8.128017969,1.034631851,3.546693059,4.58132491,2.958888404,0.337964757
VEYXII_spec_0_BA_2H,C(CCC)CCNC(=S)Nc1ccc(cc1)I,2,0,42.3168335,-44.93474579,-0.29056,0.02502,-7.906544384,0.680829228,-3.612857578,8.587373612,0.75999604,1.31579633,3.395438492,1.587161,1.857483194,13.30108711,14.37656044,-1312.358611,-1312.070575,-1312.340656,7.83786281,-0.488580687,4.163221748,3.674641062,1.621699221,0.616637159
VEYXOO_spec_0_BA_2H,CCCCCCNC(=S)Nc1ccc(cc1)OCC,2,0,50.13208008,-46.21901703,-0.27458,0.0448,-7.471706212,1.21907072,-3.126317746,8.690776932,0.562312364,1.778370997,3.830276664,1.652836314,1.829373127,13.36676243,14.34845037,-1169.029608,-1168.758391,-1168.990901,7.380194274,-1.05327166,4.216732967,3.163461307,1.186639932,0.842715615
VEZGIS_spec_0_BA_2H,c1(NC(=S)NCCCCCC)ccc(F)cc1,2,0,42.71926498,-45.52699661,-0.28859,0.03481,-7.852937926,0.947228834,-3.452854546,8.80016676,0.677385147,1.476265023,3.44904495,1.585732041,2.836044296,13.29965816,15.35512154,-1114.431068,-1114.142194,-1114.400823,7.860665963,-0.823008793,4.341837378,3.518828585,1.425911836,0.701305631
VEZGOY_spec_0_BA_2H,CCCCCCNC(=S)Nc1ccc(cc1)Br,2,0,42.83649063,-44.76831818,-0.29088,0.02605,-7.915252032,0.70885697,-3.603197531,8.624109002,0.752717321,1.32851998,3.386730844,1.586671566,1.847393337,13.30059768,14.36647058,-3588.790305,-3588.50103,-3588.770039,7.871577735,-0.551466232,4.211521983,3.660055751,1.590399879,0.628772684
VEZGUE_spec_0_BA_2H,C(NC(=S)Nc1ccc(cc1)C(F)(F)F)CCCCC,2,0,44.57717896,-47.28979111,-0.29326,0.01684,-7.980015164,0.458239976,-3.760887594,8.43825514,0.83810428,1.193168946,3.321967712,1.62160811,3.057802986,13.33553423,15.57688023,-1352.282016,-1351.987588,-1352.269078,8.011798079,-0.352061093,4.181929586,3.829868493,1.753723057,0.57021546
VEZHAL_spec_0_BA_2H,S=C(Nc1ccc(C(=O)OC)cc1)NCCCCCC,2,0,48.46880722,-46.44978714,-0.29332,0.00783,-7.981647848,0.213065262,-3.884291293,8.19471311,0.920576392,1.086275956,3.320335028,1.654347219,2.821208732,13.36827333,15.34028598,-1243.07585,-1242.783283,-1243.072086,7.961157664,-0.10242371,4.031790687,3.929366977,1.914772621,0.522255222
VEZHEP_spec_0_BA_2H,Cc1ccc(cc1)NC(=S)NCCCCCC,2,0,48.59644318,-45.11089325,-0.28251,0.03887,-7.687492614,1.057707118,-3.314892748,8.745199732,0.628259746,1.591698347,3.614490262,1.615550753,2.055040023,13.32947687,14.57411727,-1054.495596,-1054.214616,-1054.46226,7.645859172,-0.90711923,4.276489201,3.369369971,1.327333411,0.753390212
VEZHOZ_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)NCCCCCC,2,0,43.60690689,-43.99787903,-0.3036,-0.0263,-8.26138104,-0.71565982,-4.48852043,7.54572122,1.334982771,0.749073338,3.040601836,1.634728124,2.894471492,13.34865424,15.41354874,-1219.699578,-1219.396273,-1219.724568,8.253353677,0.680012886,3.786670396,4.466683281,2.634406675,0.379592114
VICZIR_spec_0_BA_2H,O=C(NCc1ccc(OC)cc1)Nc2ncc([N+]([O-])=O)s2,2,0,4.634698868,-109.9232178,-0.30982,-0.03074,-8.430635948,-0.836478436,-4.633557192,7.594157512,1.413576965,0.707425223,2.871346928,1.588866927,1.7010328,13.30279304,14.22011005,-1382.572126,-1382.264147,-1382.600633,8.380539761,0.77571538,3.80241219,4.57812757,2.75604682,0.362838538
VIGKOM_spec_0_BB,O[C@@H]([C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC[Si](CC)(CC)CC)c1ccnc2c1cccc2,4,0,52.9365921,93.72075653,-0.29011,-0.00215,-7.894299254,-0.05850451,-3.976401882,7.835794744,1.008945005,0.991134299,3.407683622,1.849069378,2.393447578,13.56299549,14.91252482,-1449.874325,-1449.592792,-1449.882068,7.660907076,0.21069787,3.725104603,3.935802473,2.079208876,0.48095216
VIHTEM_spec_0_LB_E,O=C1N[C@H]2[C@@](C[C@H]([C@@H](OS(=O)(c3ccc([N+]([O-])=O)cc3)=O)C2)O)(C(OC)=O)C1,8,0,5.450158596,-5.850191593,-0.33864,-0.05677,-9.214868496,-1.544791178,-5.379829837,7.670077318,1.886719512,0.53002049,2.08711438,1.717434731,1.815411579,13.43136085,14.33448882,-1805.295334,-1804.954334,-1805.351339,9.2790874,1.523974457,3.877556471,5.401530929,3.762232296,0.265799643
VIJDID_spec_2_BA_2H,c1(ccc2c(c(ccn2)[C@@H]([C@H]2[N@@]3C[C@@H]([C@@H](CC3)C2)C=C)NC(=O)N[C@H](C(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc23)c1)OC,2,0,63.411129,121.2193146,-0.28802,0.00763,-7.837427428,0.207622982,-3.814902223,8.04505041,0.90449893,1.105584503,3.464555448,2.001889544,2.091809215,13.71581566,14.61088646,-2165.486219,-2165.204992,-2165.483876,7.652580388,-0.06375631,3.858168349,3.794412039,1.865854651,0.535947427
VIKGEC_spec_0_BA_2H,S=C(NC(CCC)=O)Nc1ccc([N+]([O-])=O)cc1,2,0,9.650694847,-96.57802582,-0.31852,-0.0366,-8.667375128,-0.99593724,-4.831656184,7.671437888,1.521546666,0.657225981,2.634607748,1.567155208,1.850013944,13.28108132,14.36909119,-1215.115549,-1214.801211,-1215.152226,8.553577053,0.998032518,3.777772268,4.775804785,3.018751493,0.331262776
VILLUZ_spec_0_BA_2H,c1(ccc(cc1)OC)CNC(=O)Nc1nn2ccccc2c1C(=O)OC,2,0,-52.84138489,-36.61116409,-0.29024,0.00072,-7.897836736,0.019592208,-3.939122264,7.917428944,0.979906755,1.020505262,3.40414614,1.683038988,1.830245807,13.3969651,14.34932305,-1216.740813,-1216.453089,-1216.745586,7.829372854,0.129880012,3.849746421,3.979626433,2.056944122,0.486158077
VIMGUV_spec_0_BA_2H,c1(c(cc(cc1)C#N)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1ccc(cc1)C,2,0,2.504188538,0.458771378,-0.32963,-0.01383,-8.969693782,-0.376333662,-4.673013722,8.59336012,1.270577338,0.787043787,2.332289094,1.734121708,1.766829349,13.44804782,14.28590659,-1600.088355,-1599.765069,-1600.110073,8.79706466,0.590977185,4.103043738,4.694020923,2.685059414,0.372431237
VIMHUW_spec_0_LB_E,[C@@]1(N[C@@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C,8,0,-25.98831558,64.77140045,-0.29683,0.02845,-8.077159862,0.77416433,-3.651497766,8.851324192,0.753188768,1.327688412,3.224823014,1.77496433,1.923611074,13.48889045,14.44268832,-1487.117201,-1486.82897,-1487.096174,7.843169033,-0.572174108,4.207671571,3.635497463,1.57056481,0.636713616
VIMJAE_spec_0_LB_E,[C@@]1(N[C@@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccc(Cl)cc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C,8,0,-26.38581657,64.80536652,-0.29565,0.02871,-8.04505041,0.781239294,-3.631905558,8.826289704,0.74724139,1.338255633,3.256932466,1.774463605,1.921724797,13.48838972,14.44080204,-1946.729254,-1946.442296,-1946.708634,7.808528921,-0.561099068,4.184813994,3.623714927,1.568923958,0.637379521
VIMQEN_spec_0_BA_2H,N1(C(=O)[C@H](C(=O)N(c2c1cccc2)c1ccccc1)NC(=O)Nc1ccc(cc1)Br)C[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,2,0,30.37364769,101.587616,-0.29074,0.01981,-7.911442436,0.539057834,-3.686192301,8.45050027,0.80397688,1.243816862,3.39054044,1.88579717,1.987233962,13.59972328,14.50631121,-4296.457817,-4296.171543,-4296.44676,7.789916324,-0.30087645,4.045396387,3.744519937,1.73301059,0.577030519
VIMYEV_spec_0_BA_2H,N(c1cc(c(O)c(c1)CN1CCCC1)CN1CCCC1)C(=O)Nc1ccc(OC)cc1,2,0,17.01574707,56.04758835,-0.26184,0.05521,-7.125032976,1.502341394,-2.811345791,8.62737437,0.458057389,2.183132559,4.1769499,1.811019125,1.938108533,13.52494524,14.45718578,-1378.58568,-1378.330195,-1378.534092,6.952104529,-1.403781703,4.177943116,2.774161413,0.921023974,1.085748067
VINFEE_spec_0_BA_1H,Oc1c(c2c(O)c(C(C)(C)C)cc3c2ccc(c3)C(C)(C)C)c2c(cc1C(C)(C)C)cc(cc2)C(C)(C)C,1,0,54.72840881,109.3972931,-0.27709,0.01398,-7.540006826,0.380415372,-3.579795727,7.920422198,0.808980704,1.236123427,3.76197605,1.939297037,2.014069426,13.65322315,14.53314667,-1550.124586,-1549.858377,-1550.11973,7.243919583,-0.132138558,3.68802907,3.555890512,1.714243176,0.583347809
VINLAH_spec_0_LB,P(=O)(N1CCN(c2ccccc2)CC1)(N1CCN(c2ccccc2)CC1)N1CCN(CC1)c1ccccc1,6,0,50.86682129,87.81672668,-0.28079,0.05212,-7.640689006,1.418258168,-3.111215419,9.058947174,0.534259732,1.871748776,3.66129387,1.896025758,2.003228815,13.60995187,14.52230606,-1911.906715,-1911.628791,-1911.85261,7.562701133,-1.472272797,4.517486965,3.045214168,1.026381415,0.974296675
VINZOJ_spec_0_BA_2H,n1c2c(c(NC(=O)Nc3c4c(nccc4)ccc3)ccc2)ccc1,2,0,-64.65345001,-32.7784729,-0.29025,-0.01004,-7.89810885,-0.273202456,-4.085655653,7.624906394,1.094608986,0.913568235,3.403874026,1.622377413,1.785044341,13.33630353,14.30412159,-1026.729464,-1026.44321,-1026.739773,7.789372096,0.280522323,3.754424887,4.034947209,2.16821477,0.461208924
VINZUP_spec_0_BA_2H,c1c(cccc1)NC(=O)Nc1c2ccncc2ccc1,2,0,-61.13471222,-74.77734375,-0.28905,-0.00243,-7.86545517,-0.066123702,-3.965789436,7.799331468,1.008258587,0.991809059,3.436527706,1.568808145,1.748356088,13.28273426,14.26743333,-857.054953,-856.769226,-857.060218,7.775031688,0.143268021,3.815881833,3.959149854,2.05389845,0.486878988
VITGUD_spec_0_LB_E,Brc1c([C@@H]2N[C@@]3([C@H]4[C@@H]2C(=O)N(c2ccccc2)C4=O)c2c(N(C3=O)C)cccc2)cccc1,8,0,-39.83671951,43.13101196,-0.30367,0.02009,-8.263285838,0.546677026,-3.858304406,8.809962864,0.844868084,1.183616731,3.038697038,1.746234282,1.874345542,13.4601604,14.39342279,-3967.060998,-3966.765056,-3967.04892,8.052996139,-0.328659289,4.190827714,3.862168425,1.77964187,0.561910807
VIVQEX_spec_0_BA_2H,S=C(NC1=NC(OC)=CC(OC)=N1)NC(c2ccccc2)=O,2,0,-35.10098648,-86.04291534,-0.28772,-0.00649,-7.829264008,-0.176601986,-4.002932997,7.652662022,1.046921485,0.955181467,3.472718868,1.605680444,3.159823362,13.31960656,15.67890061,-1384.872421,-1384.587754,-1384.883968,7.746187604,0.314210036,3.715988784,4.03019882,2.185488637,0.457563578
VIXMOF_spec_0_BA_2H,O=C(Nc1ccccc1)NC1=NC(=O)C(C(=O)N1)(CC=C)CC=C,2,0,-18.26647949,-30.99103355,-0.32188,-0.00546,-8.758805432,-0.148574244,-4.453689838,8.610231188,1.151847885,0.868170192,2.543177444,1.677979726,1.764532906,13.39190584,14.28361015,-1103.400677,-1103.081456,-1103.366756,8.686450319,-0.923037899,4.804744109,3.88170621,1.567996418,0.637756559
VIXNAS_spec_0_BA_2H,O=C1N=C(NC(=O)C1(CC=C)CC=C)NC(=O)Nc1ccc2ccccc2c1,2,0,-40.95903015,1.260406733,-0.29906,-0.00861,-8.137841284,-0.234290154,-4.186065719,7.90355113,1.108561577,0.902069872,3.164141592,1.721577061,1.852338043,13.43550318,14.37141529,-1257.040098,-1256.745197,-1257.054413,8.024669071,0.389531191,3.81756894,4.207100131,2.318188851,0.43137124
VIYXUZ_spec_0_LB_E,N1C(=O)C[C@H]2[C@@H]1c1c(cccc1)C2,8,0,7.015616894,-77.84062195,-0.32383,0.04009,-8.811867662,1.090905026,-3.860481318,9.902772688,0.75248198,1.328935478,2.490115214,1.433067819,1.605912519,13.14699393,14.12498977,-555.81915,-555.494676,-555.780243,8.829391804,-1.05871394,4.944052872,3.885338932,1.526668404,0.655021089
VOCYIW_spec_2_BA_2H,c1(c2cc3ccccc3cc2ccc1NC(=O)NCCCC)NC(=O)NCCCC,2,0,17.72377777,53.35196304,-0.2581,-0.01197,-7.02326234,-0.325720458,-3.674491399,6.697541882,1.007973319,0.992089752,4.278720536,1.807648738,2.015330582,13.52157485,14.53440783,-1302.223567,-1301.973677,-1302.242443,6.799856746,0.513642386,3.14310718,3.656749566,2.127165353,0.470109199
VOCYUI_spec_1_BA_2H,O=C(NC[C@]12c3c(cccc3)[C@H]([C@]3(c4c([C@@H]1c1ccccc31)cccc4)CNC(=O)Nc1ccc(C(F)(F)F)cc1)c1c2cccc1)Nc1ccc(C(F)(F)F)cc1,2,0,31.23243332,128.5500336,-0.30497,0.0182,-8.298660658,0.49524748,-3.901706589,8.793908138,0.86556023,1.155321103,3.003322218,1.976734106,2.064737568,13.69066022,14.58381481,-2742.165982,-2741.861541,-2742.157202,8.284265827,-0.238916092,4.26159096,4.022674868,1.898576523,0.5267104
VOFCOK_spec_1_BA_2H,c1(ccc(cc1)NC(=O)NCCCCCC)O,2,0,44.66318893,-44.34349823,-0.27513,0.05298,-7.486672482,1.441659972,-3.022506255,8.928332454,0.511604161,1.954636176,3.815310394,1.59099481,1.780603473,13.30492092,14.29968072,-767.461315,-767.186006,-767.408861,7.491543323,-1.427346776,4.459445049,3.032098274,1.030803142,0.970117337
VOFCUQ_spec_0_BA_2H,c1cc(ccc1O)NC(=S)NC,2,0,26.35134506,-125.0981903,-0.28309,0.03038,-7.703275226,0.826682332,-3.438296447,8.529957558,0.69296256,1.443079406,3.59870765,1.395390802,2.285003713,13.10931692,14.80408096,-893.83115,-893.546556,-893.802464,7.744201172,-0.78058622,4.262393696,3.481807476,1.422086293,0.703192208
VOFDAX_spec_0_BA_2H,c1(ccc(cc1)CCNC(=O)Nc1ccccc1)O,2,0,-28.96735001,-52.72025299,-0.28922,0.03725,-7.870081108,1.01362465,-3.428228229,8.883705758,0.661477829,1.511766467,3.431901768,1.576511675,1.8339801,13.29043779,14.35305735,-841.248376,-840.960813,-841.212292,7.824991818,-0.981896158,4.403443988,3.42154783,1.329299247,0.75227606
VOFDEB_spec_0_BA_2H,c1cc(CCNC(=S)Nc2ccccc2)ccc1O,2,0,-28.50098228,-51.89228821,-0.28921,0.03102,-7.869808994,0.844097628,-3.512855683,8.713906622,0.708072486,1.412284787,3.432173882,1.575747932,2.877213866,13.28967405,15.39629111,-1164.194807,-1163.90656,-1164.169523,7.843604416,-0.688013038,4.265808727,3.577795689,1.500374585,0.666500226
VOFDIF_spec_0_BA_2H,O=C(NCCc1ccc(O)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-29.37170219,-53.87723541,-0.3027,-0.02317,-8.23689078,-0.630488138,-4.433689459,7.606402642,1.292174708,0.773889161,3.065092096,1.623943919,1.733268179,13.33787003,14.25234542,-1045.772719,-1045.469415,-1045.793449,8.253326466,0.564092322,3.844617072,4.408709394,2.527783412,0.395603514
VOFFAZ_spec_0_BA_2H,c1(ccc(cc1)O)NC(=O)Nc1ccccc1,2,0,-38.07769394,-116.6936722,-0.2789,0.04634,-7.58925946,1.260976276,-3.164141592,8.850235736,0.565622901,1.767962363,3.712723416,1.489529376,1.704908902,13.20345549,14.22398615,-762.612241,-762.334071,-762.564119,7.569395138,-1.309466991,4.439431064,3.129964074,1.103370563,0.90631383
VOHFEF_spec_0_LB_E,O=C1[C@]2([C@@H]([C@@H](N1)C)O2)C,8,0,37.92380142,-116.0676727,-0.3347,0.07077,-9.10765558,1.925750778,-3.590952401,11.03340636,0.584358934,1.711276995,2.194327296,1.29985551,1.625795444,13.01378162,14.14487269,-439.271252,-438.92865,-439.196735,9.322680063,-2.027711894,5.675195978,3.647484084,1.17213046,0.853147353
VOJFUY_spec_2_BA_2H,S=C(NCC1=CC=[NH+]C=C1)Nc2ccc([N+]([O-])=O)cc2,2,1,-26.4114933,-88.52778625,-0.41298,-0.16789,-11.23776397,-4.568521946,-7.903142959,6.669242026,4.682666215,0.213553551,0.064218904,2.349132551,1.521512752,14.06305867,14.04059,-1270.582389,-1270.174674,-1270.753415,11.09449595,4.653856896,3.220319527,7.874176424,9.626786073,0.103876828
VOJPOC_spec_2_BA_2H,S=C(NC1=[N+]([H])C=C(C)S1)Nc2ccccc2,2,1,7.920907497,-125.6295776,-0.41366,-0.14152,-11.25626772,-3.850957328,-7.553612526,7.405310396,3.852442311,0.259575594,0.045715152,1.987841581,1.449365741,13.7017677,13.96844299,-1386.845164,-1386.435295,-1386.992267,11.15310931,4.002878574,3.575115366,7.57799394,8.031348121,0.124512097
VOJSUK_spec_0_LB_E,[C@H]1([C@H](Cc2ccccc2)NC(=O)C1)N[C@@H](C)C(=O)OC(C)(C)C,8,0,37.0692749,28.62525177,-0.32025,0.0473,-8.71445085,1.28709922,-3.713675815,10.00155007,0.689462531,1.450405141,2.587532026,1.712916786,1.778157,13.4268429,14.29723425,-1036.864789,-1036.546572,-1036.818687,8.659130074,-1.254499963,4.956815018,3.702315055,1.382655669,0.723245868
VOKBEF_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc(C(O)=O)cc2,2,0,-29.74065018,-121.3712921,-0.3171,-0.03095,-8.62873494,-0.84219283,-4.735463885,7.78654211,1.439959991,0.69446374,2.673247936,1.587032822,1.711502734,13.30095894,14.23057998,-1080.504405,-1080.191347,-1080.533791,8.518746461,0.7996342,3.85955613,4.659190331,2.812247549,0.355587473
VOKLIQ_spec_0_BA_1H,c1(c2c3cc(OCc4ccccc4)ccc3cc(c2O)C#Cc2cccc(c2)C(=O)OC)c2c(cc(c1O)C#Cc1cccc(c1)C(=O)OC)ccc(c2)OCc1ccccc1,1,0,22.32941055,140.6587219,-0.2738,-0.01326,-7.45048132,-0.360823164,-3.905652242,7.089658156,1.075800772,0.92954014,3.851501556,2.021667783,2.073216133,13.7355939,14.59229338,-2682.426694,-2682.16147,-2682.447456,7.217116354,0.564963087,3.326076633,3.89103972,2.275983354,0.439370524
VOPDUA_spec_0_BA_2H,Brc1cc(NC(=O)Nc2cc(Br)ccc2)ccc1,2,0,-42.63724136,-137.7774353,-0.30366,0.02471,-8.263013724,0.672393694,-3.795310015,8.935407418,0.806028054,1.240651606,3.038969152,1.490533978,1.691951188,13.20446009,14.21102843,-5834.610329,-5834.31046,-5834.575328,8.159855307,-0.952426211,4.556140759,3.603714548,1.425192858,0.701659424
VOPFEM_spec_0_BA_2H,Ic1cc(NC(=O)Nc2cc(I)ccc2)ccc1,2,0,-41.70375824,-136.3505402,-0.30201,0.02501,-8.218114914,0.680557114,-3.7687789,8.898672028,0.798079441,1.253008095,3.083867962,1.49036946,1.69259224,13.20429557,14.21166949,-1281.745851,-1281.448286,-1281.725841,8.097160241,-0.544500114,4.320830177,3.776330063,1.65022324,0.605978619
VOQNAR_spec_1_LB_E,O=C1N(C)[C@](C)(c2ccccc2)[NH2+][C@H]1Cc3ccccc3,8,1,-10.71637058,7.656364441,-0.44546,-0.09561,-12.12159024,-2.601681954,-7.361636099,9.51990829,2.846334461,0.351329056,-0.819607368,1.775497689,1.606319833,13.4894238,14.12539708,-883.119485,-882.675304,-883.218618,12.08678686,2.697547716,4.694619574,7.39216729,5.819868509,0.171825188
VOQVIH_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1ncccc1,2,0,18.39805031,-135.4471588,-0.28869,-0.00923,-7.855659066,-0.251161222,-4.053410144,7.604497844,1.080290516,0.925676922,3.44632381,1.486226467,3.159145093,13.20015258,15.67822234,-1137.515429,-1137.229253,-1137.52784,7.787249606,0.337720686,3.72476446,4.062485146,2.215413315,0.451383041
VORBAF_spec_0_BA_2H,O=S(NC(NC1=NC(C(C)C)=NC(OC)=N1)=O)(c2ccccc2Cl)=O,2,0,-13.31286144,-59.75958252,-0.343,0.00531,-9.3335102,0.144492534,-4.594508833,9.478002734,1.113605472,0.897984093,1.968472676,1.656675359,1.706302504,13.37060147,14.22537975,-1976.297119,-1975.955807,-1976.29641,9.287577357,-0.019292883,4.65343512,4.634142237,2.307464671,0.433376083
VORDIP_spec_0_LB_E,O(C(=O)[C@@H]1[C@@H](N[C@@H]([C@H]1[C@@H](O)C)C(=O)OC)c1ccccc1)C,8,0,8.720824242,-0.696843863,-0.31245,0.05352,-8.50220193,1.456354128,-3.522923901,9.958556058,0.623132146,1.60479604,2.799780946,1.655460128,1.873909045,13.36938624,14.39298629,-1053.308503,-1053.000407,-1053.258439,8.383723494,-1.36231153,4.873017512,3.510705982,1.264622635,0.790749724
VORWOR_spec_0_BA_2H,S=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](CC)C,2,0,2.417807102,61.1800499,-0.27664,0.02693,-7.527761696,0.732803002,-3.397479347,8.260564698,0.698672932,1.431284875,3.77422118,1.742037667,3.527785505,13.45596378,16.04686275,-1437.964559,-1437.689923,-1437.943222,7.47323005,-0.580609642,4.026919846,3.446310204,1.474707031,0.678100788
VORWUX_spec_0_BA_2H,N(C(=S)N[C@H](C(C)C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1,2,0,7.482367992,69.51242828,-0.27668,0.02675,-7.528850152,0.72790495,-3.400472601,8.256755102,0.700227497,1.428107301,3.773132724,1.764993354,3.557287181,13.47891947,16.07636443,-1477.284525,-1477.009937,-1477.263637,7.471923903,-0.568391723,4.020157813,3.45176609,1.481868336,0.674823785
VORXAE_spec_0_BA_2H,N(C(=S)N[C@@H](C(C)(C)C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1,2,0,35.55028152,78.63895416,-0.27682,0.02592,-7.532659748,0.705319488,-3.41367013,8.237979236,0.70728169,1.413863831,3.769323128,1.787004707,3.643001753,13.50093082,16.162079,-1516.60185,-1516.327503,-1516.582014,7.465365956,-0.53976533,4.002565643,3.462800313,1.497912474,0.667595749
VORXEI_spec_0_BA_2H,C(=S)(N[C@@H](C)C1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1,2,0,30.45356178,87.62001801,-0.27618,0.02621,-7.515244452,0.713210794,-3.401016829,8.228455246,0.70286069,1.422757046,3.786738424,1.814320703,3.671070205,13.52824682,16.19014745,-1594.031695,-1593.758057,-1594.011898,7.446073073,-0.538704086,3.992388579,3.453684494,1.493834624,0.669418143
VORXIM_spec_1_BA_2H,N(C(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1[C@H](N)CCCC1,2,0,8.572263718,69.57598877,-0.27665,0.02487,-7.52803381,0.676747518,-3.425643146,8.204781328,0.715133682,1.398339954,3.773949066,1.788050138,3.523978807,13.50197625,16.04305605,-1570.753618,-1570.47984,-1570.735027,7.449882669,-0.505887137,3.977884903,3.471997766,1.515223389,0.659968693
VORXOS_spec_0_BA_2H,S=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H]1[C@H](NC(=S)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1,2,0,47.25013351,122.0229187,-0.27839,0.02653,-7.575381646,0.721918442,-3.426731602,8.297300088,0.707609062,1.413209713,3.72660123,1.992620811,2.379942268,13.70654693,14.89901951,-2794.910989,-2794.633884,-2794.892329,7.540414997,-0.507764724,4.024089861,3.516325136,1.536315402,0.650908009
VORYAF_spec_0_BA_2H,S=C(N[C@@H]1CCCC[C@H]1NC(=S)N[C@H](c1ccccc1)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1,2,0,40.93813705,111.4826279,-0.27768,0.02356,-7.556061552,0.641100584,-3.457480484,8.197162136,0.729165234,1.371431266,3.745921324,1.910514185,3.522971036,13.6244403,16.04204828,-2372.13897,-2371.866916,-2372.123501,7.402970216,-0.420933147,3.911951681,3.491018535,1.557689282,0.641976556
VORYEJ_spec_0_BA_2H,S=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C,2,0,52.35496902,-5.127929688,-0.2779,0.06849,-7.56204806,1.863708786,-2.849169637,9.425756846,0.430616223,2.322253429,3.739934816,1.597012593,3.546748158,13.31093871,16.0658254,-941.401276,-941.122414,-941.340208,7.588225427,-1.661745775,4.624985601,2.963239826,0.949277579,1.053432655
VOWNAZ_spec_0_LB,C1Cc2ccc[n+](c2C1)[O-],6,0,30.21283531,-122.2480621,-0.28918,0.02019,-7.868992652,0.549398166,-3.659797243,8.418390818,0.795527088,1.257028221,3.432990224,1.354278906,2.474928351,13.06820502,14.9940056,-440.20478,-439.91624,-440.161945,7.851577356,-1.165600319,4.508588837,3.342988518,1.239364759,0.806864963
VOYNUS_spec_0_BA_2H,O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1,2,0,11.42897129,122.8202286,-0.30419,0.03759,-8.277435766,1.022876526,-3.62727962,9.300312292,0.707350303,1.413726686,3.02454711,1.882775851,1.948284415,13.59670197,14.46736166,-1690.193293,-1689.889705,-1690.163576,8.261054503,-0.808641174,4.534847839,3.726206665,1.530880043,0.653219045
VOYTEL_spec_0_LB_E,C(=O)(O)[C@@H]1[C@@]2([C@](NC(=O)[C@H]2C(=O)O)(C)NC1=O)C,8,0,16.77964211,-69.44315338,-0.35302,0.03832,-9.606168428,1.042740848,-4.28171379,10.64890928,0.86079581,1.161715691,1.695814448,1.513628607,1.59894306,13.22755472,14.11802031,-949.305828,-948.948936,-949.26677,9.711530969,-1.062822861,5.387176915,4.324354054,1.735606448,0.576167484
VUDSIY_spec_1_LB_C,N1([C]N(C(=C1Cc1ccccc1)c1ccc(cc1)C)c1ccc(cc1)OC)c1ccc(cc1)OC,7,0,-19.28456688,91.90033722,-0.3974,-0.09061,-10.81381036,-2.465624954,-6.639717657,8.348185406,2.640445104,0.378724026,0.488172516,2.047271295,1.816549665,13.76119741,14.33562691,-1458.551138,-1458.15802,-1458.65695,10.69729115,2.879292657,3.908999244,6.788291901,5.894207706,0.169658086
VUDWOI_spec_0_BA_1H,s1c(nc2c1cccc2)c1cc2c(c(c3c(c(cc4ccccc34)c3sc4ccccc4n3)O)c1O)cccc2,1,0,-59.18929291,79.71246338,-0.27235,-0.02122,-7.41102479,-0.577425908,-3.994225349,6.833598882,1.167308501,0.856671564,3.890958086,1.815355876,1.905562241,13.52928199,14.42463949,-2364.107645,-2363.848647,-2364.135457,7.047698177,0.756803457,3.14544736,3.902250817,2.420571654,0.413125552
VUHDOT_spec_0_BA_2H,c1(ccccc1c1ccccc1)NC(=S)NC(=O)c1c(Cl)cc(cc1)Cl,2,0,-58.20868301,-26.7601223,-0.2961,-0.01733,-8.05729554,-0.471573562,-4.264434551,7.585721978,1.198659936,0.834264974,3.244687336,1.648411825,1.930007389,13.36233794,14.44908463,-2273.96105,-2273.671526,-2273.985787,7.878353374,0.673128402,3.602612486,4.275740888,2.537319821,0.394116655
VUJTUP_spec_0_LB_E,C1[C@H]2[C@H](C)c3ccccc3[C@H]2NC1=O,8,0,8.96404171,-70.79232025,-0.32381,0.04063,-8.811323434,1.105599182,-3.852862126,9.916922616,0.748445215,1.336103137,2.490659442,1.479028243,1.640888947,13.19295436,14.15996619,-595.138172,-594.815054,-595.099685,8.792493145,-1.047285152,4.919889148,3.872603997,1.524125977,0.656113743
VUJVEB_spec_0_LB_E,N1C(=O)C[C@H]2C[C@@H](c3ccccc3[C@@H]12)C,8,0,-1.142704964,-35.55964279,-0.32451,0.04032,-8.830371414,1.097163648,-3.866603883,9.927535062,0.752987801,1.328042764,2.471611462,1.520617547,1.659559744,13.23454366,14.17863699,-634.457407,-634.13309,-634.420018,8.825119614,-1.017407035,4.921263324,3.90385629,1.548392448,0.645831101
VUKHUF_spec_0_BA_2H,c1(c2c(ccc1)nccc2)NC(=O)Nc1ccccc1,2,0,-61.00483322,-75.06427002,-0.28919,-0.00572,-7.869264766,-0.155649208,-4.012456987,7.713615558,1.043596933,0.958224357,3.43271811,1.567440286,1.776356132,13.2813664,14.29543338,-857.055222,-856.770019,-857.063726,7.760772914,0.231405746,3.764683584,3.99608933,2.120859506,0.471506951
VUMWOS_spec_1_LB_E,C1(=O)C[C@@H]([C@H](C(=O)N/N=C/c2cnccc2)N1)c1ccccc1,8,0,-40.38923264,-26.03144646,-0.31419,-0.01266,-8.549549766,-0.344496324,-4.447023045,8.205053442,1.205111832,0.829798508,2.75243311,1.645730779,1.740625936,13.35965689,14.25970318,-1026.926953,-1026.617989,-1026.944467,8.40734299,0.47658046,3.965381265,4.441961725,2.48791007,0.401943789
VUSLEA_spec_0_BA_1H,O1[C@H]([C@@H](OC1(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1,1,0,18.62475395,122.0008774,-0.3045,0.03134,-8.2858713,0.852805276,-3.716533012,9.138676576,0.755723081,1.323236018,3.016111576,1.91161156,1.963825651,13.62553767,14.4829029,-1883.78813,-1883.491615,-1883.764421,8.068588271,-0.645155083,4.356871677,3.711716594,1.581047263,0.632492161
VUSQEG_spec_0_BA_2H,c1(ccc(I)cc1)NC(=O)Nc1ccncc1,2,0,0.980123818,-138.4742889,-0.30018,0.01971,-8.168318052,0.536336694,-3.815990679,8.704654746,0.83643667,1.195547775,3.133664824,1.48476199,1.644843615,13.19868811,14.16392086,-1000.602725,-1000.304795,-1000.574416,8.107092402,-0.770327523,4.438709962,3.66838244,1.51587171,0.659686432
VUTCOD_spec_0_LB_E,O(C(=O)[C@@]1(N[C@H]2[C@H]([C@@H]1C(=O)OCC)COc1c2cccc1)c1ccc(cc1)Cl)C,8,0,-22.17055321,32.75756454,-0.29649,0.02743,-8.067907986,0.746408702,-3.660749642,8.814316688,0.760188703,1.315462853,3.23407489,1.728353525,1.882556579,13.44227964,14.40163382,-1742.756732,-1742.464536,-1742.736396,7.951062234,-0.55337103,4.252216632,3.698845602,1.608744329,0.621602813
VUTCUJ_spec_0_LB_E,Brc1ccc([C@@H]2Oc3ccccc3[C@@H]4[C@]2([C@@H](c5ccccc5)NC4(C(OCC)=O)C(OCC)=O)[N+]([O-])=O)cc1,8,0,-9.057538986,80.50712585,-0.31143,-0.00511,-8.474446302,-0.139050254,-4.306748278,8.335396048,1.112609444,0.898787985,2.827536574,1.845992751,1.926409884,13.55991887,14.44548713,-4331.656501,-4331.355333,-4331.666962,8.195202915,0.284658455,3.95527223,4.239930685,2.272537915,0.440036663
VUVPEK_spec_0_LB_E,O=C1N[C@H](CC1(C)C)CC(=O)OCC,8,0,48.54007721,-34.09696198,-0.32463,0.06441,-8.833636782,1.752686274,-3.540475254,10.58632306,0.592035826,1.689086972,2.468346094,1.522539783,1.938697872,13.2364659,14.45777512,-671.829987,-671.501556,-671.763713,8.937067313,-1.803408324,5.370237819,3.566829495,1.18451669,0.84422618
VUWCIB_spec_0_LB_E,Brc1cc([C@]2(C(N3C)=O)[C@H]([N+]([O-])=O)[C@@H](c4ccccc4)[C@@H](N2)C(F)(F)F)c3c(C)c1,8,0,-40.33048248,10.03688622,-0.30238,-0.01335,-8.228183132,-0.36327219,-4.295727661,7.864910942,1.173139548,0.85241351,3.073799744,1.709246259,1.802882565,13.42317237,14.32195981,-4036.092623,-4035.797123,-4036.105662,8.0409687,0.354809445,3.843079627,4.197889072,2.292728017,0.436161635
VUWFOK_spec_0_BA_2H,N1C(=C([C@H](CC1=O)c1c(OC(=O)C)cccc1)C(=O)OCC)NC(=O)NC1CCCCC1,2,0,11.98579884,48.77742386,-0.29617,0.01352,-8.059200338,0.367898128,-3.845651105,8.427098466,0.877468828,1.139641624,3.242782538,1.808331647,2.102182902,13.52225776,14.62126015,-1509.723676,-1509.440313,-1509.719919,7.710703938,-0.10223323,3.906468584,3.804235354,1.852338796,0.539858044
VUXFIE01_spec_0_BA_2H,N(c1ccc(Br)cc1)C(=S)N[C@H](c1ccccc1)C,2,0,-26.61624718,-46.14689255,-0.2904,0.01633,-7.90219056,0.444362162,-3.728914199,8.346552722,0.832966709,1.200528172,3.399792316,1.569180096,2.714189496,13.28310621,15.23326674,-3662.582702,-3662.294274,-3662.572952,7.848529679,-0.26531115,4.056920415,3.791609265,1.771824358,0.564390029
VUXMEJ_spec_0_LB,[O-][n+]1c(C(C)(c2[n+]([O-])cccc2)c2[n+]([O-])cccc2)cccc1,6,0,-41.83593369,-12.69888878,-0.28444,0.01221,-7.740010616,0.332251194,-3.703879711,8.07226181,0.849744795,1.176823919,3.56197226,1.612232959,2.501706161,13.32615907,15.02078341,-1046.60482,-1046.327916,-1046.59517,7.534945506,-0.26259001,3.898767758,3.636177748,1.695636857,0.589748917
VUXNAG_spec_0_LB,[O-][n+]1c(Cc2cccc[n+]2[O-])cccc1,6,0,0.53519696,-127.582428,-0.29163,0.00831,-7.935660582,0.226126734,-3.854766924,8.161787316,0.910292529,1.098547959,3.366322294,1.445558763,2.423220561,13.15948488,14.94229781,-685.042473,-684.753388,-685.021787,7.866407569,-0.56289502,4.214651295,3.651756274,1.582019834,0.632103327
VUYPIR_spec_0_BA_2H,O(C(=O)NC(=S)Nc1c(cc(cc1)Cl)Cl)CC,2,0,16.80529976,-120.7918701,-0.30353,0.00264,-8.259476242,0.071838096,-4.093819073,8.331314338,1.005804962,0.994228541,3.042506634,1.493167824,1.878008508,13.20709394,14.39708575,-1965.734237,-1965.433273,-1965.737308,8.18965179,0.083566209,4.05304279,4.136608999,2.110949094,0.473720566
VUYPOX_spec_0_BA_2H,O=C(NC(Nc1ccc([N+]([O-])=O)cc1)=S)OCCCCC,2,0,30.08872986,-55.74685287,-0.31745,-0.03395,-8.63825893,-0.92382703,-4.78104298,7.7144319,1.481533072,0.674976495,2.663723946,1.640534949,2.620419066,13.35446106,15.13949631,-1368.986767,-1368.668636,-1369.02046,8.656789894,0.9168337,3.869978097,4.786811797,2.960425952,0.337789229
VUZFUS_spec_0_BA_2H,c1(c(ccc(c1)OC)OC)NC(=O)NCCc1ccc(cc1)O,2,0,-21.05698013,-15.77488041,-0.26754,0.04521,-7.280137956,1.230227394,-3.024955281,8.51036535,0.537600566,1.86011709,4.02184492,1.654559364,1.903738646,13.36848548,14.42281589,-1070.319026,-1070.055978,-1070.275482,7.157904347,-1.184893202,4.171398775,2.986505573,1.069091691,0.935373466
VUZZAS_spec_0_BA_2H,O=N(=O)c1ccc(cc1)NC(=O)Nc1cc(Cl)ccc1,2,0,-24.00304985,-129.7184753,-0.31386,-0.02871,-8.540570004,-0.781239294,-4.660904649,7.75933071,1.399865076,0.71435456,2.761412872,1.550698401,1.694281426,13.26462452,14.21335867,-1351.515937,-1351.205585,-1351.54286,8.445112413,0.732612522,3.856249945,4.588862468,2.730328563,0.366256286
WABKIW_spec_0_LB_E,Cc1c([N+]([O-])=O)c([C@@H]2[C@@H](c3c(Cl)cc(Cl)cc3)[C@H](c4ccccc4)N[C@]25c6ccccc6N(C)C5=O)on1,8,0,-32.19077682,65.01282501,-0.30517,-0.03345,-8.304102938,-0.91022133,-4.607162134,7.393881608,1.435372113,0.696683453,2.997879938,1.821670016,1.911357568,13.53559613,14.43043481,-2520.510497,-2520.214492,-2520.547724,8.054710457,1.012998788,3.520855834,4.533854622,2.919153567,0.342565054
WADCOU_spec_0_LB,C1(OP(N(C2=NC=CC=C2)CC3=CC=CC=C3)O4)=CC=C5C(C=CC=C5)=C1C6=C4C=CC7=C6C=CC=C7,6,0,-52.9245491,80.04534912,-0.27976,0.00262,-7.612661264,0.071293868,-3.770683698,7.683955132,0.9251782,1.080872853,3.689321612,1.802572096,1.902985485,13.51649821,14.42206273,-1834.664795,-1834.394671,-1834.671028,7.350452214,0.169608656,3.590421779,3.760030435,1.968825634,0.507916995
WADFUE_spec_0_LB_E,O=C(C)[C@H]1[C@@H](c2c([N+]([O-])=O)cccc2)NC(C(OCC)=O)(C1)C(OCC)=O,8,0,10.76738262,2.119852543,-0.32429,-0.02612,-8.824384906,-0.710761768,-4.767573337,8.113623138,1.400715509,0.713920845,2.47759797,1.735711829,1.820017006,13.44963794,14.33909425,-1335.256977,-1334.938758,-1335.282187,8.659184497,0.685999394,3.986592551,4.672591945,2.7383179,0.365187694
WADSAX_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(cc1)O)c1ccccc1,2,0,-38.32016754,-118.7189407,-0.28188,-0.01441,-7.670349432,-0.392116274,-4.031232853,7.278233158,1.116399953,0.895736333,3.631633444,1.552021855,1.78736925,13.26594797,14.3064465,-1198.924264,-1198.645222,-1198.943605,7.593123479,0.526295687,3.533413896,4.059709583,2.332198036,0.428780054
WAFFAM_spec_0_BA_2H,c1(cc(c(c(c1)OC)OC)OC)NC(=S)Nc1ccc(cc1)O,2,0,-39.73450851,-46.83916092,-0.28189,0.02139,-7.670621546,0.582051846,-3.54428485,8.252673392,0.761083985,1.313915442,3.63136133,1.642756323,1.856916411,13.35668244,14.37599366,-1429.154107,-1428.875672,-1429.140861,7.576606159,-0.360442205,3.968524182,3.608081977,1.640188513,0.609686016
WAFGAM_spec_0_LB_E,c1cc(C)ccc1S(=O)(=O)/N=C(\O)/[C@H]1NCCC1,8,0,30.10175323,-61.40912247,-0.32387,0.038,-8.812956118,1.0340332,-3.889461459,9.846989318,0.768149023,1.301830726,2.489026758,1.562521437,1.683158041,13.27644755,14.20223529,-1200.322925,-1200.002519,-1200.289236,8.718695828,-0.916724855,4.817710342,3.900985487,1.579348559,0.633172452
WAJSAC_spec_1_LB,CC(N(P1OC2=CC=C3C(C=CC=C3)=C2C4=C(C=CC5=C4C=CC=C5)O1)C(C)C6=CC=CC=C6)C7=CC=CC=C7,6,0,-13.32560635,102.3166046,-0.27901,0.00403,-7.592252714,0.109661942,-3.741295386,7.701914656,0.908689059,1.100486453,3.709730162,1.865864819,1.957398996,13.57979093,14.47647624,-1936.565773,-1936.296902,-1936.57075,7.316356329,0.135431138,3.590462596,3.725893734,1.933216646,0.5172726
WAKHOG_spec_0_BA_2H,c1ccccc1/C=C/C(=O)NC(=S)NCCN1CCOCC1,2,0,26.28206253,-23.38015938,-0.29352,-0.02736,-7.987090128,-0.744503904,-4.365797016,7.242586224,1.315840985,0.759970248,3.314892748,1.685475532,3.197875463,13.39940165,15.71695271,-1335.299555,-1335.005161,-1335.332775,8.010872892,0.903962708,3.553455092,4.4574178,2.795669697,0.357696047
WAMXEN_spec_0_BA_2H,O=C(Nc1c(N)cccc1)NC,2,0,25.29744911,-123.1422806,-0.27195,0.05539,-7.40014023,1.507239446,-2.946450392,8.907379676,0.487324568,2.052020491,3.901842646,1.395434227,1.804510014,13.10936034,14.32358726,-551.010809,-550.738178,-550.956543,7.418671193,-1.476653832,4.447662513,2.971008681,0.99230692,1.007752722
WANPEH_spec_2_BA_2H,c1(CNC(=O)NCc2ccncc2)ccncc1,2,0,-21.85622406,-83.88684082,-0.33637,0.02229,-9.153098618,0.606542106,-4.273278256,9.759640724,0.935531725,1.068910837,2.148884258,1.541601613,1.657715337,13.25552773,14.17679258,-798.086243,-797.750345,-798.063408,9.140254837,-0.621372319,4.880813578,4.259441259,1.858587667,0.538042955
WAPDUN_spec_0_LB_E,O=C1C[C@@H]2C(=O)N[C@H]([C@@H]2c2c1cc(OC)cc2)C(=O)OC,8,0,-30.48515701,-30.88598824,-0.31167,-0.00304,-8.480977038,-0.082722656,-4.281849847,8.398254382,1.091550534,0.916127993,2.821005838,1.603120523,1.722348054,13.31704664,14.2414253,-1011.589515,-1011.2823,-1011.596565,8.359750251,0.19184037,4.08395494,4.275795311,2.238323611,0.446762923
WAQMUX_spec_0_BA_2H,S=C(NC1CCN(CC1)Cc1ccccc1)NC(=O)c1ccc(OC)cc1,2,0,3.344015121,20.52834892,-0.2942,0.00012,-8.00559388,0.003265368,-4.001164256,8.008859248,0.999475388,1.000524888,3.296388996,1.749246114,3.140498498,13.46317223,15.65957574,-1528.272921,-1527.979333,-1528.279193,7.988940503,0.170669901,3.909135301,4.079805202,2.128963211,0.469712203
WAQNUX_spec_0_LB_E,C1(=O)[C@H]2[C@@H]([C@@H](N1)CC#N)OC(O2)(C)C,8,0,21.57090378,-87.25802612,-0.34306,0.06066,-9.335142884,1.650643524,-3.84224968,10.98578641,0.671908321,1.488298282,1.966839992,1.448952458,1.574677989,13.16287857,14.09375523,-685.400136,-685.054408,-685.33929,9.407742899,-1.655704844,5.531723872,3.876019027,1.357942284,0.736408323
WARHUV_spec_0_LB_E,O=C1N[C@@](OC)([C@H]([C@]21[C@H](C(=O)NC2=O)C#N)C)C,8,0,16.73874664,-69.61235809,-0.36404,0.01967,-9.906038056,0.535248238,-4.685394909,10.44128629,1.051255795,0.95124327,1.39594482,1.548925468,1.611532158,13.26285158,14.1306094,-892.24427,-891.880087,-892.225107,9.909929286,-0.521452058,5.215690672,4.694238614,2.112460032,0.473381737
WARWOB_spec_0_BA_2H,O=C(NCC(=O)N)NCC(=O)N,2,0,39.051651,-109.0120926,-0.33023,0.06856,-8.986020622,1.865613584,-3.560203519,10.85163421,0.584015682,1.712282789,2.315962254,1.411860972,1.525697273,13.12578709,14.04477452,-641.360728,-641.02375,-641.296316,9.169643149,-1.752740697,5.461191923,3.708451226,1.259121698,0.794204406
WARXES_spec_0_BA_2H,O=C(NCCC(=O)N)NCC(=O)O,2,0,37.92864609,-108.7268753,-0.32339,0.05837,-8.799894646,1.588329418,-3.605782614,10.38822406,0.625788786,1.597983252,2.50208823,1.429551938,1.894360732,13.14347805,14.41343798,-700.547393,-700.214331,-700.478913,9.063083307,-1.863436672,5.463259989,3.599823317,1.18598858,0.843178439
WARXIW_spec_0_BA_2H,O=C(NCCC(=O)O)NCC(=O)N,2,0,37.96445084,-108.8993378,-0.32766,0.06655,-8.916087324,1.81091867,-3.552584327,10.72700599,0.588274837,1.699885729,2.385895552,1.449966605,1.623082703,13.16389272,14.14215995,-700.548943,-700.214425,-700.480426,9.102703105,-1.864443494,5.4835733,3.619129806,1.194303407,0.83730817
WARXOC_spec_0_BA_2H,O=C(NCCC(=O)O)NCC(=O)O,2,0,37.6456604,-110.2002411,-0.34148,0.0696,-9.292148872,1.89391344,-3.699117716,11.18606231,0.611630415,1.634974283,2.009834004,1.435347326,1.577098956,13.14927344,14.0961762,-720.416176,-720.070568,-720.342894,9.404477531,-1.994105815,5.699291673,3.705185858,1.204395479,0.830292058
WARYAP_spec_0_BA_2H,O=C(N[C@H](C(=O)N)Cc1ccccc1)NCC(=O)O,2,0,20.42375946,-72.41924286,-0.32266,0.04471,-8.780030324,1.216621694,-3.781704315,9.996652018,0.715303859,1.398007277,2.521952552,1.565485346,1.676640024,13.27941146,14.19571727,-931.600761,-931.277378,-931.557104,8.799704166,-1.18796809,4.993836128,3.805868038,1.450250985,0.689535819
WARYET_spec_0_BA_2H,O=C(NCC(=O)N)N[C@@H](C(=O)O)Cc1ccccc1,2,0,20.39115906,-72.50019073,-0.32682,0.04522,-8.893229748,1.230499508,-3.83136512,10.12372926,0.724997593,1.379314924,2.408753128,1.56895726,1.668961371,13.28288337,14.18803862,-931.594715,-931.266595,-931.550415,8.928604568,-1.20546502,5.067034794,3.861569774,1.471444516,0.679604286
WASFIG_spec_0_LB,P1(=O)(N(C)Cc2ccccc2)N(CCN1c1ccc(cc1)C)c1ccc(cc1)C,6,0,1.689032078,57.10424042,-0.27665,0.04707,-7.52803381,1.280840598,-3.123596606,8.808874408,0.553808313,1.805678925,3.773949066,1.771202298,1.959929248,13.48512841,14.47900649,-1512.395305,-1512.1266,-1512.354348,7.311839237,-1.11449731,4.213168273,3.098670964,1.139494214,0.877582341
WASJUX_spec_1_BA_1H,Oc1ccc2ccccc2c1c1c2ccccc2cc(c1O)CNc1c2c(ccc1)cccc2,1,0,-55.42940903,80.07645416,-0.25835,0.00592,-7.03006519,0.161091488,-3.434486851,7.191156678,0.820153173,1.219284438,4.271917686,1.778780915,2.061077854,13.49270703,14.5801551,-1400.408932,-1400.158092,-1400.410069,6.825707576,0.030939362,3.397384107,3.428323469,1.729772295,0.578110774
WASKIM_spec_1_LA,COc(cc1)cc2c1nccc2[C@@H](OC(NC(C)(C)C)=O)[C@H]3[N@@H+]4C[C@H](C=C)[C@@H](CC4)C3,5,1,45.22442245,85.99156952,-0.38758,-0.09206,-10.54659441,-2.505081484,-6.525837948,8.041512928,2.647919695,0.377654958,0.755388464,1.896395117,1.831997474,13.61032123,14.35107472,-1362.939731,-1362.558244,-1363.038516,10.38079535,2.688078149,3.846358601,6.53443675,5.550556782,0.180162106
WATQIR_spec_0_LB_E,O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@@H](N[C@@H]2C(=O)OC)C(=O)OC,8,0,-31.90055847,-30.09102821,-0.32588,0.03093,-8.867651032,0.841648602,-4.013001215,9.709299634,0.82931722,1.20581121,2.434331844,1.63583677,1.730052088,13.34976289,14.24912933,-1180.306648,-1179.984403,-1180.281665,8.768737593,-0.679822406,4.72428,4.044457593,1.731230709,0.577623765
WAVSAO_spec_0_BA_2H,O(c1c(cc(OC)cc1)CCNC(=S)NCCc1c(ccc(OC)c1)OC)C,2,0,2.17105937,27.82429123,-0.27029,0.04227,-7.354969306,1.150225878,-3.102371714,8.505195184,0.565813602,1.767366489,3.94701357,1.764399033,3.790067425,13.47832515,16.30914467,-1625.739915,-1625.467562,-1625.691016,7.411106424,-1.330610249,4.370858337,3.040248088,1.057356213,0.945755071
WAVSIW_spec_1_BA_2H,Clc1ccc(nc1)NC(=S)NCCc1ccc(O)cc1,2,0,-24.07821274,-64.44969177,-0.29211,0.00405,-7.948722054,0.11020617,-3.919257942,8.058928224,0.95301648,1.049299798,3.353260822,1.577905263,2.764660698,13.29183138,15.28373794,-1639.866757,-1639.575592,-1639.86878,7.923007281,0.055048662,3.933979309,3.989027972,2.022423468,0.494456288
WAWWAU_spec_0_LB_E,N1CCC[C@H]1C(c1[nH]ccc1)(C)C,8,0,40.40229034,-21.08003998,-0.28291,0.09853,-7.698377174,2.681139242,-2.508618966,10.37951642,0.303153291,3.298661207,3.603605702,1.528178347,2.038652134,13.24210446,14.55772938,-539.535328,-539.252945,-539.439508,7.684036766,-2.607396348,5.145716557,2.538320209,0.626061445,1.597287308
WEBSIH_spec_0_LB_C,N1(c2c(cc(cc2C)C)C)[C@@H]([C@@H](N(c2c(cc(cc2C)C)C)[C]1)C)c1ccccc1,7,0,7.750454903,92.85107422,-0.41134,-0.10101,-11.19313728,-2.748623514,-6.970880395,8.444513762,2.877203759,0.347559674,0.1088456,2.181156704,1.801341234,13.89508282,14.32041848,-1196.226592,-1195.82332,-1196.342685,10.9735957,3.15905306,3.90727132,7.066324381,6.389745702,0.156500751
WEBSON_spec_0_LB_C,N1(c2c(cc(cc2C)C)C)C([C@H](N(c2c(cc(cc2C)C)C)[C]1)c1ccccc1)(C)C,7,0,27.78323746,89.52960968,-0.41324,-0.09648,-11.24483894,-2.625355872,-6.935097404,8.619483064,2.7899339,0.358431431,0.05714394,2.180036332,1.820491571,13.89396245,14.33956882,-1235.54745,-1235.144272,-1235.660189,10.97103783,3.067786025,3.951625902,7.019411927,6.234414013,0.160399999
WEBTII_spec_1_LB_C,N1([C]N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C,7,0,8.662934303,96.97558594,-0.40754,-0.09954,-11.08973396,-2.708622756,-6.899178356,8.3811112,2.839639092,0.352157428,0.21224892,1.919926301,1.848827447,13.63385242,14.36790469,-1387.956135,-1387.557221,-1388.028684,10.85500842,1.974159858,4.440424281,6.414584139,4.633216003,0.215832804
WECCAK_spec_0_BA_2H,O=C1C(=O)C(=C1NC)NC,2,0,44.78655624,-124.2023849,-0.27907,0.04006,-7.593885398,1.090088684,-3.251898357,8.683974082,0.60887117,1.64238356,3.708097478,1.292897411,1.702335496,13.00682353,14.22141274,-493.392416,-493.110369,-493.345335,7.674893736,-1.281139923,4.47801683,3.196876906,1.141132598,0.87632235
WEDGET_spec_0_LB,[O-][n+]1c([C@H]2[C@@H]3c4ccccc4[C@H]([C@@H]2C(=O)OCC)c2c3cccc2)cccc1c1c2c(cccc2)ccc1,6,0,-20.30478477,99.94668579,-0.28966,0.00249,-7.882054124,0.067756386,-3.907148869,7.94981051,0.960136865,1.04151818,3.419928752,1.83674579,2.441317802,13.5506719,14.96039505,-1592.330958,-1592.05584,-1592.336491,7.486345945,0.150560676,3.667892635,3.818453311,1.987597122,0.503120068
WEFQEE_spec_0_BA_2H,S=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1,2,0,-36.19329834,-54.81523895,-0.27348,0.03166,-7.441773672,0.861512924,-3.290130374,8.303286596,0.651847781,1.534100491,3.860209204,1.583346474,1.751699815,13.29727259,14.27077706,-1239.389805,-1239.11856,-1239.340782,7.380956193,-1.333984462,4.357470328,3.023485865,1.048941942,0.95334161
WEFTAD_spec_0_BA_2H,S=C(NC(=O)c1ccccc1)Nc1nc(ccc1)C,2,0,-29.64827347,-90.58191681,-0.28878,-0.00785,-7.858108092,-0.21360949,-4.035858791,7.644498602,1.065351505,0.938657331,3.443874784,1.562514354,3.138646441,13.27644047,15.65772369,-1179.052696,-1178.766693,-1179.064382,7.782542034,0.31799242,3.732274807,4.050267227,2.197676412,0.455026042
WEGDUI_spec_0_LB,C1[C@@H]2CCC[N@@]2[P@](=O)(N1c1cc(cc(c1)C)C)N1CCCCC1,6,0,40.99033356,36.94051361,-0.28079,0.05929,-7.640689006,1.613363906,-3.01366255,9.254052912,0.490712667,2.037852429,3.66129387,1.723246919,1.982536374,13.43717303,14.50161362,-1283.784401,-1283.513671,-1283.733043,7.366942322,-1.397523081,4.382232702,2.98470962,1.016432961,0.983832716
WEGQOQ_spec_0_BA_2H,Fc1c(NC(=O)Nc2cccc3[nH]cnc23)c(F)c(c(F)c1F)F,2,0,-1.839371204,-148.6575165,-0.29072,0.02317,-7.910898208,0.630488138,-3.640205035,8.541386346,0.775699176,1.28915955,3.391084668,1.530036384,1.75750803,13.2439625,14.27658528,-1331.249419,-1330.962107,-1331.227041,7.818161757,-0.608936709,4.213549233,3.604612524,1.541839282,0.64857603
WEGQUW_spec_1_BA_2H,c1n(c2c(c(ccc2)NC(=O)Nc2cccc3n(cnc23)C)n1)C,2,0,-59.7355423,-38.4567337,-0.2653,0.03431,-7.21918442,0.933623134,-3.142780643,8.152807554,0.605746554,1.650855449,4.082798456,1.62637337,1.859724247,13.34029948,14.37880149,-1061.269788,-1061.008844,-1061.238031,7.100651562,-0.86415243,3.982401996,3.118249566,1.220805982,0.81913098
WEJDEV_spec_0_BA_2H,S=C(Nc1cc(Br)ccc1)NC(=O)[C@@H](C)c1ccc(cc1)CC(C)C,2,0,3.955175161,17.62054062,-0.30194,-0.00233,-8.216210116,-0.063402562,-4.139806339,8.152807554,1.051048759,0.951430646,3.08577276,1.720682725,1.987025994,13.43460884,14.50610324,-3933.212151,-3932.916128,-3933.222356,8.055200262,0.277692337,3.888753962,4.1664463,2.231984195,0.448031846
WEJWEQ_spec_0_LB_E,[C@H]12[C@@H](c3ccc(C)cc3)N[C@H]([C@H]1C(=O)N(C2=O)c1ccccc1)C(=O)OC,8,0,-34.3433609,16.5679512,-0.31472,0.03485,-8.563971808,0.94831729,-3.807827259,9.512289098,0.762148221,1.312080737,2.738011068,1.694993339,1.797107554,13.40891945,14.3161848,-1222.781217,-1222.472282,-1222.75264,8.406553859,-0.777620178,4.592087018,3.814466841,1.584264107,0.631207887
WEJWIR_spec_0_BA_2H,S=C(NC)NC,2,0,47.72750092,-123.3289719,-0.28022,0.07473,-7.625178508,2.033507922,-2.795835293,9.65868643,0.404645862,2.471296743,3.676804368,1.277394158,3.631219338,12.99132027,16.15029658,-626.86147,-626.569663,-626.781605,7.940477,-2.173238461,5.05685773,2.883619269,0.82217659,1.216283718
WENJIJ_spec_0_BB,n1ccc(c2c(c(O)ccc12)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]([C@@H]1[N@]2CC[C@@H](C1)[C@H](C2)CC)O,4,0,51.79302597,106.0065613,-0.28409,0.00651,-7.730486626,0.177146214,-3.776670206,7.90763284,0.901865206,1.10881315,3.57149625,1.924563043,2.040158769,13.63848916,14.55923601,-1800.903751,-1800.629037,-1800.90529,7.47535254,0.041878345,3.716737098,3.758615442,1.900482826,0.526182077
WEQHAC_spec_0_BB,C1(c2c(c3ccccc31)cccc2)P(c4ccccc4)(c5ccccc5)=Nc6ccccc6,4,0,-35.58058167,85.52427673,-0.25612,0.01581,-6.969383768,0.430212234,-3.269585767,7.399596002,0.722349645,1.384371138,4.332599108,1.776980441,2.195673264,13.49090656,14.71475051,-1591.895468,-1591.653572,-1591.887949,6.582328814,-0.204602517,3.393465665,3.188863149,1.498298375,0.667423803
WERHIL_spec_0_BA_2H,N(C(=O)OCC)C(=S)Nc1cnccc1,2,0,17.32980537,-116.7285309,-0.30248,0.00549,-8.230904272,0.149390586,-4.040756843,8.380294858,0.974173113,1.026511599,3.071078604,1.480095124,2.044938272,13.19402124,14.56401552,-1062.549374,-1062.247092,-1062.547506,8.225516415,-0.050830895,4.138173655,4.08734276,2.018568121,0.49540067
WERSAO_spec_0_BB,c1(N=P(c2ccccc2)(CP(c3ccccc3)(c4ccccc4)=Nc5ccccc5)c6ccccc6)ccccc1,4,0,-7.391669273,108.1936188,-0.2621,0.01521,-7.13210794,0.413885394,-3.359111273,7.545993334,0.747656938,1.33751183,4.169874936,1.879027354,2.030404753,13.59295347,14.549482,-2221.47105,-2221.215998,-2221.464296,6.940321993,-0.183785796,3.562053894,3.378268099,1.601982407,0.62422658
WESVEW_spec_1_BA_2H,[C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(Cc1ccccc1)C,2,0,26.56162262,56.70026779,-0.31019,0.01158,-8.440704166,0.315108012,-4.062798077,8.755812178,0.942592639,1.060903681,2.86127871,1.79138599,2.196401014,13.50531211,14.71547826,-1730.267267,-1729.966547,-1730.261665,8.183012208,-0.152438263,4.167725236,4.015286972,1.934212137,0.517006372
WESVIA_spec_0_BA_2H,[C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(CC=C)CC=C,2,0,26.93303871,54.88172531,-0.31334,0.0113,-8.526420076,0.30748882,-4.109465628,8.833908896,0.955845705,1.046193957,2.7755628,1.778870044,2.185687546,13.49279616,14.70476479,-1654.001473,-1653.69746,-1653.994903,8.272619348,-0.178778898,4.225699123,4.046920225,1.937852511,0.516035144
WESVUM_spec_0_BA_2H,C[C@@H]([C@H](c1ccccc1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(C)C,2,0,37.6049118,19.47859001,-0.31259,0.01191,-8.506011526,0.324087774,-4.090961876,8.8300993,0.947665961,1.055224142,2.79597135,1.741068444,1.8319654,13.45499456,14.35104265,-1613.514156,-1613.206428,-1613.470247,8.373709699,-1.194825363,4.784267531,3.589442168,1.346506544,0.742662562
WESWEX_spec_0_BA_2H,[C@H]1(CCCC[C@H]1NC(=O)Nc1c(cc(C)cc1C)C)N(C)C,2,0,47.6036377,35.98768997,-0.28941,0.06487,-7.875251274,1.765203518,-3.055023878,9.640454792,0.48406279,2.065847695,3.426731602,1.723013958,1.853709546,13.43694007,14.37278679,-942.960149,-942.677048,-942.901562,7.703574551,-1.594234292,4.648904422,3.05467013,1.003570815,0.99644189
WESWOH_spec_0_BA_2H,[C@@H]1([C@H](NC(=O)N[C@H](C)c2ccccc2)CCCC1)N(C)C,2,0,46.1924324,32.462677,-0.30071,0.05719,-8.182740094,1.556219966,-3.313260064,9.73896006,0.563596738,1.774318288,3.119242782,1.700954098,2.164109718,13.41488021,14.68318696,-903.636137,-903.338597,-903.579156,8.096479956,-1.550532783,4.82350637,3.272973586,1.110432461,0.900550043
WETDOP_spec_2_BA_2H,S=C(NC1=CC=CC=[NH+]1)Nc2ccccc2,2,1,-2.757594347,-133.4661102,-0.4204,-0.15623,-11.43967256,-4.251237022,-7.845454791,7.188435538,4.28126263,0.233575953,-0.137689684,2.098951013,1.440973364,13.81287713,13.96005061,-1026.760696,-1026.343588,-1026.919417,11.35009263,4.319020619,3.515536006,7.834556625,8.729860455,0.114549368
WEVLOY_spec_0_LB_E,ClC1=C[C@]2(NC(=O)C[C@@H]12)C#N,8,0,43.60073471,-130.3897858,-0.35991,0.021,-9.793654974,0.5714394,-4.611107787,10.36509437,1.025669148,0.974973267,1.508327902,1.314757171,1.360845227,13.02868329,13.87992247,-914.655026,-914.29042,-914.634555,9.921439708,-0.557044569,5.239242139,4.68219757,2.092189433,0.477968192
WEVLUF_spec_0_BA_2H,S=C(NC(=O)CCCCC)Nc1nc(ccc1)C,2,0,41.89707184,-43.73372269,-0.30301,0.00051,-8.245326314,0.013877814,-4.11572425,8.259204128,1.025473268,0.9751595,3.056656562,1.615791608,1.947981345,13.32971772,14.46705859,-1144.592974,-1144.293224,-1144.59792,8.15661715,0.134587584,4.011014783,4.145602367,2.142352985,0.466776487
WEVMUG_spec_0_BA_1H,C(=O)(c1cc2ccccc2c(c1O)c1c(ccc2ccc(cc12)O)O)OC,1,0,-76.68584442,11.50859165,-0.27235,-0.00681,-7.41102479,-0.185309634,-3.798167212,7.225715156,0.998245423,1.001757661,3.890958086,1.67528847,1.808298952,13.38921458,14.3273762,-1224.182191,-1223.918213,-1224.196672,7.183210949,0.394048283,3.394581333,3.788629616,2.114209819,0.472989952
WEVZED_spec_0_BA_2H,O=C(N[C@H]1[C@H](N(C)C)CCCC1)N[C@H](c1ccccc1)C,2,0,46.23991394,32.46778488,-0.30089,0.05111,-8.187638146,1.390774654,-3.398431746,9.5784128,0.602883723,1.658694641,3.11434473,1.702676263,2.177049602,13.41660238,14.69612685,-903.635958,-903.338296,-903.586333,8.099799747,-1.350365725,4.725082736,3.374717011,1.205133914,0.829783303
WEWBAE_spec_0_BA_2H,c1(cc(cc(c1)C)C)NC(=S)NC(=O)C,2,0,8.972550392,-92.74769592,-0.29237,0.0032,-7.955797018,0.08707648,-3.934360269,8.042873498,0.962292316,1.03918527,3.346185858,1.519192674,3.22943916,13.23311879,15.74851641,-1010.599732,-1010.297012,-1010.601002,8.237435008,0.034558478,4.101438265,4.135996743,2.085423204,0.479518976
WEWWUR_spec_0_BA_2H,S=C(Nc1ccc(Cl)cc1)NC(c2ccc([N+]([O-])=O)cc2)=O,2,0,-28.90974808,-127.2554245,-0.3057,-0.06148,-8.31852498,-1.672956872,-4.995740926,6.645568108,1.877749727,0.532552334,2.983457896,1.576342374,1.77245927,13.29026849,14.29153652,-1787.820754,-1787.519195,-1787.882787,8.205842573,1.688004776,3.258918898,4.946923675,3.754627625,0.266337997
WEXBAC_spec_0_BB,O=C(OC(C)(C)OC/1=O)C1=C/c2ccc(N=P(c3ccccc3)(c4ccccc4)c5ccccc5)o2,4,0,-58.17364883,49.00006866,-0.25342,-0.01247,-6.895912988,-0.339326158,-3.617619573,6.55658683,0.998017087,1.001986853,4.406069888,1.813455624,2.225215147,13.52738174,14.74429239,-1891.844732,-1891.60539,-1891.867588,6.512830899,0.621943758,2.94544357,3.567387328,2.160328665,0.462892529
WEYGEP_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)CCl)Nc1nc(cc(n1)C)C,2,0,-28.55979156,-68.67149353,-0.29167,-0.01459,-7.936749038,-0.397014326,-4.166881682,7.539734712,1.151426649,0.868487802,3.365233838,1.615925461,3.104551619,13.32985158,15.62362886,-1733.353007,-1733.064597,-1733.372162,7.848039874,0.521234367,3.663402754,4.184637121,2.390016742,0.418407111
WEZPAV_spec_0_LB_E,FC(F)(F)[C@@H]1[C@@](c2ccccc2)(C(=O)OC)NC[C@H]1C(=O)c1ccc(Br)cc1,8,0,-41.28276062,8.237051964,-0.32472,-0.01651,-8.836085808,-0.449260214,-4.642673011,8.386825594,1.285016151,0.778200336,2.465897068,1.698282881,1.74557067,13.412209,14.26464792,-3926.650538,-3926.330865,-3926.673335,8.698749872,0.620338286,4.039205793,4.659544079,2.687576734,0.3720824
WIBCIV_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(c(cc1)Cl)Cl)C(C)(C)C,2,0,32.37003708,-64.87924957,-0.30236,-0.00904,-8.227638904,-0.245991056,-4.23681498,7.981647848,1.12449218,0.889290311,3.074343972,1.567633986,1.800356291,13.2815601,14.31943354,-1969.127794,-1968.829598,-1969.143552,8.114330634,0.428797241,3.842766697,4.271563938,2.374104378,0.421211472
WIBCOB_spec_0_BA_2H,N(c1c(cccc1Cl)Cl)C(=S)NC(=O)C(C)(C)C,2,0,31.99813843,-65.66509247,-0.30093,0.01626,-8.188726602,0.442457364,-3.873134619,8.631183966,0.869010082,1.150734635,3.113256274,1.549005622,2.952046209,13.26293174,15.47112346,-1969.126894,-1968.826181,-1969.11789,8.182821728,-0.245011446,4.213916587,3.968905141,1.869069747,0.535025513
WIBCUH_spec_0_BA_2H,C(=O)(NC(=S)Nc1cc(cc(c1)Cl)Cl)C(C)(C)C,2,0,32.909729,-65.14967346,-0.31002,-0.00903,-8.436078228,-0.245718942,-4.340898585,8.190359286,1.150340288,0.869307987,2.865904648,1.570562038,2.788495582,13.28448815,15.30757283,-1969.130681,-1968.818397,-1969.146319,8.497684838,0.425531873,4.036076482,4.461608356,2.466002466,0.405514598
WICBEP_spec_0_BA_2H,O=C(Nc1ccc(cc1)Cl)Nc1cnccc1,2,0,0.777217448,-138.0796814,-0.29862,0.02517,-8.125868268,0.684910938,-3.720478665,8.810779206,0.785512903,1.273053564,3.176114608,1.480298781,1.668176485,13.1942249,14.18725373,-1163.026319,-1162.729444,-1163.001762,8.078384375,-0.66823035,4.373307363,3.705077012,1.569475288,0.63715562
WICGEW_spec_0_LB_E,N1[C@@]([C@@H]2[C@H]([C@@H]1c1ccc[nH]1)C(=O)N(C2=O)c1ccccc1)(C(C)C)C(=O)OC,8,0,-25.0613842,30.94868088,-0.28649,0.04409,-7.795793986,1.199750626,-3.29802168,8.995544612,0.604574124,1.654056899,3.50618889,1.725478654,2.080056753,13.43940477,14.599134,-1279.346772,-1279.062503,-1279.310363,7.735357467,-0.990739863,4.363048665,3.372308802,1.303270664,0.767300322
WICWEN_spec_0_LB_E,S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)[C@H]([C@@]21C(=O)c1c(cccc1)OC2)c1ccccc1,8,0,-33.90874481,59.99058151,-0.29298,-0.00287,-7.972395972,-0.078096718,-4.025246345,7.894299254,1.026222063,0.974447964,3.329586904,1.747857008,3.041134907,13.46178312,15.56021215,-1736.257248,-1735.969439,-1736.268364,7.831685823,0.302481922,3.76460195,4.067083873,2.196934954,0.455179612
WIDQIJ_spec_0_BA_2H,c1(c(ccc(C)c1)O)NC(=S)NC,2,0,11.79763794,-117.9187164,-0.28038,0.02798,-7.629532332,0.761374972,-3.43407868,8.390907304,0.702718786,1.423044354,3.672450544,1.445524377,2.241775995,13.15945049,14.76085324,-933.15043,-932.87,-933.125828,7.630892902,-0.669454863,4.150173882,3.48071902,1.459626179,0.685106923
WIDQOP_spec_0_BA_2H,c1(c(O)cc(cc1)C)NC(=S)NC,2,0,11.96444607,-117.840065,-0.27764,0.03035,-7.554973096,0.82586599,-3.364553553,8.380839086,0.6753632,1.480684763,3.74700978,1.444660589,2.946006203,13.1585867,15.46508345,-933.148968,-932.867569,-933.122187,7.657260749,-0.728748503,4.193004626,3.464256123,1.431082428,0.698771769
WIFQOS_spec_0_LB_E,Oc1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)[C@H]1NCCC1,8,0,-35.71142578,55.9577713,-0.27037,0.00618,-7.357146218,0.168166452,-3.594489883,7.52531267,0.858459846,1.164876848,3.944836658,1.733968316,1.912313775,13.44789443,14.43139102,-1225.944812,-1225.684281,-1225.946148,7.089413253,0.03635443,3.526529411,3.562883842,1.799806522,0.555615277
WIGXAM_spec_0_BA_1H,Fc1cc(cc(F)c1F)c1cc2c(c(c3c4c(cccc4)cc(c3O)c3cc(F)c(F)c(c3)F)c1O)cccc2,1,0,-60.18098068,83.12024689,-0.30182,-0.01349,-8.212944748,-0.367081786,-4.290013267,7.845862962,1.17286103,0.852615932,3.089038128,1.782803611,1.845000799,13.49672973,14.36407805,-1978.661959,-1978.364992,-1978.68105,8.080887824,0.519492837,3.780697493,4.300190331,2.44553246,0.408908905
WIKSAK_spec_0_LB_E,O([C@@H]1[C@@H]([C@@H]2N[C@H](C1)CC2)C(=O)OC)C(=O)c1ccccc1,8,0,2.320531607,-17.05107498,-0.3111,0.00992,-8.46546654,0.269937088,-4.097764726,8.735403628,0.96112764,1.040444534,2.836516336,1.639031406,2.208989146,13.35295752,14.72806639,-976.879442,-976.568969,-976.871499,8.448404992,-0.21614015,4.332272571,4.116132421,1.955387828,0.5114075
WILSAM_spec_1_LB_E,N1CCC[C@H]1CNc1ccc(Cl)cc1,8,0,36.54756165,-65.08233643,-0.27199,0.05087,-7.401228686,1.384243918,-3.008492384,8.785472604,0.515113235,1.941320728,3.90075419,1.491113724,1.932646957,13.20503984,14.4517242,-997.934683,-997.664637,-997.885751,7.348329724,-1.331508225,4.339918975,3.00841075,1.042707858,0.959041396
WIPBIJ_spec_0_LB_E,N1/C(=C\C(=O)/C(=C/C(=O)c2ccccc2)/O)/[C@]2(CC1(C)C)C=C(OC)C(=O)C=C2OC,8,0,-20.61170387,47.98832321,-0.29508,-0.02613,-8.029539912,-0.711033882,-4.370286897,7.31850603,1.304870658,0.766359481,3.272442964,1.789833673,2.232108466,13.50375979,14.75118571,-1435.744629,-1435.462447,-1435.779596,7.678567275,0.951501024,3.363533125,4.315034149,2.767851396,0.361291073
WIRSEV_spec_0_BA_2H,S=C(NC(c1ccccc1)=O)Nc2ccc([N+]([O-])=O)cc2,2,0,-30.56648827,-124.8471909,-0.31765,-0.03974,-8.64370121,-1.081381036,-4.862541123,7.562320174,1.563297085,0.63967368,2.658281666,1.586038228,1.869125774,13.29996434,14.38820302,-1328.214983,-1327.902849,-1328.256437,8.493603128,1.128021376,3.682790876,4.810812252,3.142170612,0.318251338
WIRZAY_spec_0_BA_2H,S=C(Nc1ccc(OC)cc1)NC(=O)c1ccccc1,2,0,-47.23797989,-87.80558777,-0.27852,-0.01346,-7.578919128,-0.366265444,-3.972592286,7.212653684,1.094014087,0.914065012,3.723063748,1.585773215,1.786651779,13.29969933,14.30572902,-1238.224926,-1237.950595,-1238.243593,7.464930573,0.507955204,3.478487685,3.986442889,2.284286786,0.437773403
WITTEA_spec_0_LB,O=C(Nc1cccc[n+]1[O-])c1c(Oc2ccccc2)cccc1Oc1ccccc1,6,0,-62.16086578,13.72344208,-0.29075,0.00883,-7.91171455,0.240276662,-3.835718944,8.151991212,0.902401599,1.108154064,3.390268326,1.71287935,1.839839711,13.42680546,14.35891696,-1335.771848,-1335.478432,-1335.768861,7.984260142,-0.081280452,4.032770297,3.951489845,1.9359238,0.516549257
WIWJOE_spec_0_BA_2H,c1(cccc2ccccc12)C(=O)NC(=S)NC(C)C,2,0,-27.27509308,-51.49011612,-0.29676,-0.01462,-8.075255064,-0.397830668,-4.236542866,7.677424396,1.168900827,0.85550457,3.226727812,1.596274123,3.051781253,13.31020024,15.5708585,-1164.235037,-1163.936765,-1164.25464,8.116398701,0.533425074,3.791486813,4.324911888,2.466692324,0.405401189
WIYPUQ_spec_0_BA_2H,[C@@H](Cc1ccccc1)(CO)NC(=S)NC(=O)c1ccc(cc1)Cl,2,0,-18.87511635,-28.58206177,-0.3017,-0.01495,-8.20967938,-0.40681043,-4.308244905,7.80286895,1.189368569,0.840782265,3.092303496,1.648925001,2.811294719,13.36285112,15.33037197,-1776.48194,-1776.181998,-1776.502638,8.161841739,0.563221557,3.799310091,4.362531648,2.504623461,0.399261612
WIZMEY_spec_0_BB,COc1c(C(OCC)=O)ccc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)n1,4,0,-61.34357071,46.87674713,-0.265,0.01305,-7.211021,0.35510877,-3.427956115,7.56612977,0.776545175,1.287755088,4.090961876,1.783167103,2.14966988,13.49709322,14.66874713,-1720.535011,-1720.283373,-1720.529461,6.847422273,-0.15102327,3.499222772,3.348199501,1.601847129,0.624279297
WIZMIC_spec_0_BB,O=C(OCC)c1c(SC)nc(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)cc1,4,0,-61.62743759,46.36241531,-0.26447,0.01291,-7.196598958,0.351299174,-3.422649892,7.547898132,0.776012877,1.288638411,4.105383918,1.783046787,2.115871639,13.4969729,14.63494889,-2043.514226,-2043.261626,-2043.508694,6.87359964,-0.150533465,3.512066552,3.361533088,1.608725878,0.621609942
WIZVEH_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1c2c(cccc2)ccc1,2,0,-63.59079742,-77.36838531,-0.29179,-0.01341,-7.940014406,-0.364904874,-4.15245964,7.575109532,1.138130148,0.878634137,3.36196847,1.575378892,1.755933928,13.28930501,14.27501117,-1275.118229,-1274.830027,-1275.136192,7.842379903,0.488798378,3.676790762,4.16558914,2.359684574,0.423785455
WOGTAP_spec_0_BA_2H,S=C(NC(=O)c1ccc(Cl)cc1)NC(C)(CC(=O)C)C,2,0,24.19923592,-40.600811,-0.30308,-0.01385,-8.247231112,-0.37687789,-4.312054501,7.870353222,1.181256641,0.846556087,3.054751764,1.629822938,2.957219223,13.34374905,15.47629647,-1662.178011,-1661.875851,-1662.158554,8.222196624,-0.52945221,4.375824417,3.846372207,1.690490493,0.591544291
WOGTUI_spec_0_BA_2H,c1ccccc1C(=O)NC(=S)NCC(=O)OCCC,2,0,26.98724174,-57.46941757,-0.3009,-0.00656,-8.18791026,-0.178506784,-4.183208522,8.009403476,1.09241803,0.91540049,3.114072616,1.594259876,3.044155501,13.30818599,15.56323275,-1238.49173,-1238.187747,-1238.501684,8.271803006,0.270862276,4.000470365,4.271332641,2.280267177,0.438545101
WOGXUM_spec_0_BA_2H,Clc1c(NC(=O)NC(=O)c2c(F)cccc2F)cc(cc1Cl)Cl,2,0,-58.32949829,-136.0937653,-0.317,-0.01271,-8.6260138,-0.345856894,-4.485935347,8.280156906,1.215171172,0.822929332,2.675969076,1.541738119,1.67173249,13.25566423,14.19080974,-2378.071889,-2377.760627,-2378.087689,8.469874787,0.42994012,4.019967333,4.449907453,2.462915081,0.406022931
WOHRER_spec_0_LB_E,O=C1N[C@@](C(=O)OC)(CC1)[C@H](c1ccccc1)C=C,8,0,0.531056106,-24.57572937,-0.32904,0.03761,-8.953639056,1.023420754,-3.965109151,9.97705981,0.787912014,1.269177246,2.34834382,1.58987138,1.666108451,13.30379749,14.1851857,-862.313133,-861.986838,-862.278266,8.878943763,-0.948779884,4.913861823,3.96508194,1.599747343,0.62509871
WOHRIV_spec_0_LB_E,O=C1N[C@@](C(=O)O)(CC1)[C@H](C)C=C,8,0,25.85047722,-84.86995697,-0.33642,0.04714,-9.154459188,1.282745396,-3.935856896,10.43720458,0.742103376,1.347521158,2.147523688,1.454766011,1.624646292,13.16869213,14.14372354,-631.277085,-630.936156,-631.22755,9.277155391,-1.347916699,5.312536045,3.964619346,1.47935058,0.675972291
WOHROB_spec_0_LB_E,O=C1N[C@](CC1)(C(=O)O)CC=C,8,0,27.75200462,-100.4220047,-0.33648,0.05403,-9.156091872,1.470231942,-3.842929965,10.62632381,0.694883338,1.439090486,2.145891004,1.406029593,1.578256124,13.11995571,14.09733337,-591.960909,-591.619594,-591.905428,9.287658991,-1.509715683,5.398687337,3.888971654,1.400720173,0.713918468
WOHWUN_spec_0_BA_2H,O=C(NC(=S)Nc1ccc(cc1)C)c1c(nn(c1)c1ccccc1)c1ccc(C)cc1,2,0,-51.83146667,35.36502075,-0.28889,-0.00725,-7.861101346,-0.19728265,-4.029191998,7.663818696,1.059157895,0.944146293,3.44088153,1.757971692,3.262288095,13.47189781,15.78136534,-1658.397626,-1658.100194,-1658.414764,8.093541125,0.466348973,3.813596076,4.279945049,2.40166096,0.416378505
WOJWOJ_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1cccc(S(=O)(=O)N)c1,2,0,-12.57641983,-128.3815765,-0.31105,-0.0282,-8.46410597,-0.76736148,-4.615733725,7.69674449,1.384026574,0.722529479,2.837876906,1.582275565,2.017779136,13.29620168,14.53685638,-1725.499249,-1725.192257,-1725.532253,8.353682109,0.898085046,3.727798531,4.625883577,2.870165688,0.348411942
WOKNOB_spec_0_BA_2H,S(=O)(=O)(NC(=O)Nc1nc(c2ccccc2)cc(n1)C)c1n(ncc1C(=O)OCC)C,2,0,-51.81814575,-35.88816452,-0.32213,-0.00996,-8.765608282,-0.271025544,-4.518316913,8.494582738,1.201659243,0.832182672,2.536374594,1.748619348,1.85167735,13.46254546,14.3707546,-1839.006067,-1838.690177,-1839.024507,8.595809146,0.501778216,4.047015465,4.548793681,2.556392993,0.391176162
WOLQEU_spec_1_BA_2H,c12c(c(ccc2)NC(=S)Nc2c3c(ccc2)cc[nH]3)[nH]cc1,2,0,-65.18955231,-36.30119705,-0.27731,0.0127,-7.545993334,0.34558478,-3.600204277,7.891578114,0.821221728,1.217697932,3.755989542,1.592263796,1.799729166,13.30618991,14.31880641,-1273.480036,-1273.203601,-1273.47421,7.522183359,-0.158533617,3.840358488,3.681824871,1.764917836,0.566598614
WOLVEZ_spec_1_LB_C,N12C(=NN([C]2)CC)C=CC=C1,7,0,27.78260994,-126.9131775,-0.47578,-0.15809,-12.94663989,-4.301850226,-8.624245059,8.644789666,4.301874638,0.232456797,-1.644657016,1.791124505,1.232404684,13.50505062,13.75148193,-474.890734,-474.412432,-475.046061,13.01526704,4.226665128,4.394300957,8.620966085,8.45652778,0.118251844
WOLWIG_spec_0_LB,Oc1c(C(=O)Nc2[n+](cccc2)[O-])ccc(c1)C,6,0,-35.92533875,-116.7994385,-0.28483,0.00252,-7.750623062,0.068572728,-3.841025167,7.81919579,0.943413794,1.059980261,3.551359814,1.531214213,2.261252534,13.24514033,14.78032978,-837.788907,-837.508938,-837.790149,7.618348447,0.033796559,3.792275944,3.826072503,1.930085127,0.518111862
WOMDEH_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1sccn1,2,0,21.83231354,-132.534256,-0.29339,0.00224,-7.983552646,0.060953536,-3.961299555,8.044506182,0.975317428,1.025307219,3.31843023,1.454343256,2.041804368,13.16826937,14.56088161,-1347.157881,-1346.867994,-1347.108835,7.888231112,-1.334610324,4.611420718,3.276810394,1.164227579,0.858938594
WOMFEJ_spec_0_BA_2H,S(=O)(=O)(NCc1ccc(F)cc1)NCc1ccc(F)cc1,2,0,-39.74408722,-74.88678741,-0.33733,0.02589,-9.179221562,0.704503146,-4.237359208,9.883724708,0.908322196,1.10093093,2.122761314,1.588525082,1.641282686,13.3024512,14.16035993,-1399.810024,-1399.471353,-1399.783759,9.215712049,-0.714707421,4.965209735,4.250502314,1.819336029,0.549651073
WOMFIN_spec_0_BA_2H,S(=O)(=O)(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,2,0,-39.91763306,-75.16153717,-0.33179,0.02171,-9.028470406,0.590759494,-4.218855456,9.6192299,0.925164568,1.080888778,2.27351247,1.590332414,1.660649851,13.30425853,14.1797271,-2120.522068,-2120.190369,-2120.503555,9.025994168,-0.503764648,4.764879408,4.26111476,1.905305197,0.524850298
WOMFUZ_spec_0_BA_2H,N(Cc1ccc(cc1)C)S(=O)(=O)NCc1ccc(C)cc1,2,0,-12.49864006,-21.09307671,-0.32623,0.03977,-8.877175022,1.082197378,-3.897488822,9.9593724,0.762619295,1.311270258,2.424807854,1.645165983,1.737974377,13.3590921,14.25705162,-1279.939135,-1279.614557,-1279.899938,8.832221789,-1.066605246,4.949413517,3.882808272,1.523028943,0.65658634
WOMGAG_spec_0_BA_2H,S(=O)(=O)(NCc1ccc(C(=O)OC)cc1)NCc1ccc(cc1)C(=O)OC,2,0,-23.18167305,-16.09451485,-0.34457,-0.00321,-9.376232098,-0.087348594,-4.731790346,9.288883504,1.205195429,0.82974095,1.925750778,1.703588472,1.737842232,13.41751459,14.25691948,-1657.097438,-1656.752295,-1657.100198,9.39182423,0.075103464,4.658360383,4.733463847,2.404889076,0.415819594
WOMGUC_spec_0_BA_2H,O=C(Nc1ncccc1)Nc1ccc(F)cc1,2,0,-0.428510457,-138.6943817,-0.29071,0.01322,-7.910626094,0.359734708,-3.775445693,8.270360802,0.861751411,1.160427459,3.391356782,1.484627891,1.710819017,13.19855401,14.22989626,-802.691481,-802.402702,-802.679503,7.858080881,-0.325938149,4.092009515,3.766071366,1.733047477,0.577018237
WOMHAJ_spec_0_BA_2H,n1ccccc1NC(=O)Nc1ccc(F)cc1F,2,0,1.2744385,-142.5292969,-0.29578,0.01416,-8.048587892,0.385313424,-3.831637234,8.433901316,0.870382717,1.148919872,3.253394984,1.484719802,1.690667022,13.19864592,14.20974427,-901.945201,-901.651371,-901.93219,7.995525662,-0.354047525,4.174786594,3.820739068,1.748358473,0.571965084
WOMHEN_spec_0_BA_2H,O=C(Nc1ncccc1)Nc2c([N+]([O-])=O)cccc2,2,0,-11.33025455,-135.1087646,-0.31118,-0.02472,-8.467643452,-0.672665808,-4.57015463,7.794977644,1.33972888,0.746419678,2.834339424,1.535876201,1.698839627,13.24980232,14.21791687,-907.955706,-907.647799,-907.979381,8.37858054,0.644229895,3.867175322,4.511405217,2.631478449,0.380014513
WOMHIR_spec_0_BA_2H,N(C(=O)Nc1ccc(cc1)F)c1cccnc1,2,0,0.29069072,-139.1876831,-0.29839,0.02806,-8.119609646,0.763551884,-3.678028881,8.88316153,0.761434789,1.313310102,3.18237323,1.476678366,1.677540822,13.19060448,14.19661807,-802.669699,-802.372142,-802.641737,8.09694255,-0.760885167,4.428913858,3.668028692,1.518931606,0.65835749
WOMHOX_spec_0_BA_2H,Fc1ccc(NC(=O)Nc2cccnc2)c(F)c1,2,0,1.896172404,-142.4209442,-0.3024,0.02539,-8.22872736,0.690897446,-3.768914957,8.919624806,0.796262189,1.255867745,3.073255516,1.48217101,1.667934123,13.19609713,14.18701137,-901.924235,-901.622737,-901.898736,8.204182677,-0.693863489,4.449023083,3.755159594,1.584755048,0.631012346
WOMHUD_spec_0_BA_2H,O=C(Nc1c([N+]([O-])=O)cccc1)Nc2cnccc2,2,0,-11.17246151,-134.8387756,-0.30886,-0.04741,-8.404513004,-1.290092474,-4.847302739,7.11442053,1.651318174,0.605576815,2.897469872,1.565010658,1.704109976,13.27893677,14.22318722,-907.940174,-907.633981,-907.98691,8.3319402,1.27175199,3.530094105,4.801846095,3.265879781,0.306196207
WONNIX_spec_0_BB,CC(C)(C)N=P(c1ccccc1)(C([C@@H](c2ccccc2)P3(OCC(C)(C)CO3)=O)=C)c4ccccc4,4,0,32.3421936,94.4719162,-0.29001,0.02003,-7.891578114,0.545044342,-3.673266886,8.436622456,0.799661813,1.250528641,3.410404762,1.879032643,2.544891471,13.59295876,15.06396872,-2128.779589,-2128.510506,-2128.768341,7.322125146,-0.306073827,3.814099487,3.508025659,1.613256821,0.619864108
WORCIR_spec_0_BA_2H,S=C(Nc1ccccc1)NCCCNC(=S)Nc1ccccc1,2,0,-7.53796196,-13.10248947,-0.27725,0.01599,-7.54436065,0.435110286,-3.554625182,7.979470936,0.791741726,1.263038144,3.757622226,1.662719285,2.789778599,13.3766454,15.30885584,-1675.328532,-1675.053154,-1675.318279,7.493420909,-0.278998484,3.886209697,3.607211212,1.674121283,0.597328288
WOSJIA_spec_0_BA_2H,N(c1ccccc1)C(=O)Nc1ccccc1C(=O)O,2,0,-36.05915451,-118.4842377,-0.29043,-0.00529,-7.903006902,-0.143948306,-4.023477604,7.759058596,1.043191763,0.958596526,3.398975974,1.54928911,1.775047781,13.26321522,14.29412503,-875.986885,-875.69947,-875.994889,7.820964531,0.217800046,3.801582243,4.019382288,2.124830261,0.470625828
WOYDUL_spec_0_LB_E,N1[C@@H](C(C[C@@H]1c1c(c(ccc1)OC)OC)(C(=O)OC)C(=O)OC)c1ccccc1Br,8,0,-21.65058517,33.9098587,-0.29403,0.04233,-8.000967942,1.151858562,-3.42455469,9.152826504,0.640653181,1.560906946,3.301014934,1.747976464,1.889300256,13.46190258,14.4083775,-3933.168454,-3932.880248,-3933.133992,7.842488749,-0.937759267,4.390124008,3.452364741,1.3574585,0.736670771
WOYQOQ_spec_0_BA_2H,C(C)(C)(C)c1nc(sc1C(=O)OCC)NC(=O)Nc1ccccc1,2,0,24.86104012,-23.68419266,-0.29812,-0.00647,-8.112262568,-0.176057758,-4.144160163,7.93620481,1.082007324,0.924208162,3.189720308,1.692321392,1.846212309,13.40624751,14.36528955,-1448.701534,-1448.407707,-1448.716187,7.995444028,0.398728644,3.798357692,4.197086336,2.318835552,0.431250935
WUDMAK_spec_1_BA_2H,S=C(N[C@H](COc1c(NC(=O)NCC)cc(C(F)(F)F)cc1)C(C)(C)C)NCC,2,0,46.01255035,45.29214478,-0.29637,0.02573,-8.064642618,0.700149322,-3.682246648,8.76479194,0.773489004,1.292843201,3.237340258,1.785623762,1.892850082,13.49954988,14.41192733,-1808.87753,-1808.588688,-1808.860098,7.859795199,-0.474349125,4.167072162,3.692723037,1.63618518,0.611177764
WUFXUT_spec_1_LB_E,C1(=O)[C@]2(c3c(cccc3)N1)[C@]1(C(=O)N(c3c1cccc3)CC=C)[C@H]([C@H](C(F)(F)F)N2)C(=O)c1ccccc1,8,0,-28.357687,92.39161682,-0.30211,-0.00296,-8.220836054,-0.080545744,-4.150690899,8.14029031,1.058207649,0.944994114,3.081146822,1.806200044,1.90720503,13.52012616,14.42628228,-1807.939649,-1807.64584,-1807.949726,7.994954223,0.274209278,3.860372472,4.13458175,2.214134306,0.451643786
WUGLAN_spec_1_BA_2H,S=C(N[C@H]1[C@H](NC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCCC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,0.469227821,48.45610428,-0.31488,-0.00399,-8.568325632,-0.108573486,-4.338449559,8.459752146,1.112452484,0.898914798,2.733657244,1.823374168,1.994673006,13.53730028,14.51375025,-3140.493015,-3140.183797,-3140.5063,8.414254685,0.361503449,4.026375618,4.387879067,2.390919841,0.41824907
WUGLER_spec_0_BA_2H,N([C@H]1[C@@H](CCCC1)NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,0.266965836,48.88212967,-0.31074,-0.01393,-8.455670436,-0.379054802,-4.417362619,8.076615634,1.207999327,0.82781503,2.84631244,1.807832564,2.789341071,13.52175868,15.30841832,-2762.175734,-2761.868994,-2762.196867,8.346824836,0.575058516,3.88588316,4.460941676,2.560550565,0.390541009
WUHFEN_spec_0_BA_2H,N(c1c(NC(=O)Nc2sccc2)cccc1)C(=O)Nc1sccc1,2,0,-42.87822723,-67.57085419,-0.28327,0.03062,-7.708173278,0.833213068,-3.437480105,8.541386346,0.691706767,1.445699316,3.593809598,1.606475797,1.771332718,13.32040191,14.29040996,-1784.061135,-1783.783305,-1784.025541,7.560143262,-0.968562572,4.264352917,3.295790345,1.273608706,0.785170512
WUJWAC_spec_0_BA_1H,O[C@H](CC#C)[C@@H]1OC(O[C@@H]1CO)(C)C,1,0,19.28945732,-13.88136673,-0.33113,0.08169,-9.010510882,2.222899266,-3.393805808,11.23341015,0.512663462,1.95059737,2.291471994,1.551531372,1.629716861,13.26545749,14.14879411,-691.566495,-691.235811,-691.493004,8.998374598,-1.999792997,5.499083798,3.4992908,1.113370568,0.898173554
WUKWOQ_spec_1_LB_C,[Si](OC([C@H]1N2C(=NN([C]2)c2c(cc(cc2C)C)C)c2ccccc2C1)(c1ccccc1)c1ccccc1)(C)(C)C,7,0,23.31587219,121.3263245,-0.41184,-0.09909,-11.20674298,-2.696377626,-6.951560301,8.51036535,2.839137254,0.352219675,0.0952399,2.027307929,1.893758058,13.74123404,14.4128353,-1885.547843,-1885.145787,-1885.650333,10.94050664,2.788896386,4.075805126,6.864701512,5.780959269,0.172981672
WULZOU_spec_0_BA_2H,O=C(NC(=S)N[C@@H](CC(=O)OC)C(=O)OC)c1ccccc1,2,0,-38.99292755,-56.85282516,-0.30308,-0.00667,-8.247231112,-0.181500038,-4.214365575,8.065731074,1.101008516,0.908258188,3.054751764,1.627040901,2.917637444,13.34096702,15.43671469,-1427.069073,-1426.765458,-1427.079939,8.261789211,0.295679072,3.983055069,4.278734142,2.298181363,0.435126668
WUMCOW_spec_0_LB_E,O1[C@H]([C@@]2([C@@H]([C@H](N[C@H]2c2ccc(OC)cc2)C(=O)OC)c2ccc(cc2)OC)C(=O)c2ccccc12)c1ccccc1,8,0,13.31604958,116.9733124,-0.28759,-0.00139,-7.825726526,-0.037823846,-3.931775186,7.78790268,0.992491608,1.007565194,3.47625635,1.880989951,1.95778284,13.59491607,14.47686009,-1820.452374,-1820.173274,-1820.465856,7.59470174,0.366864095,3.613918823,3.980782917,2.192444464,0.456111895
WUMKUM_spec_0_BA_2H,S=C(Nc1c(C(C)C)cccc1C(C)C)Nc1ccccc1,2,0,30.56910706,27.18354607,-0.28802,0.02446,-7.837427428,0.665590844,-3.585918292,8.503018272,0.756132092,1.322520245,3.464555448,1.690784552,2.477768889,13.40471067,14.99684614,-1246.239169,-1245.955038,-1246.208225,7.731602293,-0.842029562,4.286815927,3.444786366,1.38407542,0.722503981
WUNBUD_spec_0_BA_2H,Clc1c(n(nc1CC)C)C(=O)NC(=S)Nc1ccc(F)cc1,2,0,-26.49572372,-81.0683136,-0.29809,-0.02283,-8.111446226,-0.621236262,-4.366341244,7.490209964,1.272656972,0.785757688,3.19053665,1.615074702,1.899736941,13.32900082,14.41881419,-1794.467835,-1794.173599,-1794.49817,8.006573491,0.825457819,3.590557836,4.416015655,2.715621799,0.36823979
WUNLID_spec_0_LB_E,O=N(=O)[C@@H]1[C@@H](N[C@@]2([C@H]1c1ccc(Cl)cc1)Cc1c(cccc1)C2=O)c1ccc(cc1)C,8,0,-30.97330475,58.83961868,-0.31818,-0.01718,-8.658123252,-0.467491852,-4.562807552,8.1906314,1.27091623,0.786833921,2.643859624,1.757361633,1.799184326,13.47128775,14.31826157,-1760.666375,-1760.350779,-1760.667059,8.587808995,0.018612597,4.284598199,4.303210796,2.160952124,0.46275898
WUNVAE_spec_0_LB_E,O=C1[C@]2([C@H]([C@@](C(=O)OC)(N[C@@H]2c2ccc(cc2)F)C)c2c(O1)cccc2)C(=O)OC,8,0,-25.54359245,35.31616974,-0.31802,0.0295,-8.653769428,0.8027363,-3.925516564,9.456505728,0.814766085,1.227346129,2.648213448,1.721599616,1.804461087,13.43552573,14.32353833,-1456.444365,-1456.131151,-1456.42188,8.52299144,-0.611848329,4.567419884,3.955571555,1.712842997,0.583824671
WURFAT_spec_0_LB,n1(O)c2c(nn1)ccc[n+]2[O-],6,0,49.12636566,-128.6902008,-0.31785,-0.03474,-8.64914349,-0.945324036,-4.797233763,7.703819454,1.493639091,0.669505777,2.652839386,1.338443009,1.685914735,13.05236912,14.20499198,-562.247525,-561.926109,-562.278155,8.746179342,0.833485182,3.95634708,4.789832262,2.899454046,0.344892516
WUSFOH_spec_0_BB,CC(C)P(C(C)C)c1c(N=P(C(C)C)(C(C)C)C2=C(CCC2)Nc3c(C(C)C)cccc3C(C)C)cccc1,4,0,67.26242828,116.5916672,-0.25301,0.05167,-6.884756314,1.406013038,-2.739371638,8.290769352,0.452560954,2.209647102,4.417226562,1.984579499,2.256028472,13.69850561,14.77510572,-2159.823787,-2159.588362,-2159.781432,6.406243845,-1.152538847,3.779391346,2.626852499,0.912892238,1.095419544
WUTCAQ_spec_0_LB_E,N1C(=O)[C@@](C)(CC=C)C(=O)[C@@H]1CC(=O)O,8,0,20.54849815,-86.06271362,-0.33379,0.03219,-9.082893206,0.875934966,-4.10347912,9.958828172,0.845407743,1.18286118,2.21908967,1.488161285,1.611736809,13.2020874,14.13081406,-744.618956,-744.281792,-744.588841,9.17470447,-0.819471311,4.99708789,4.177616579,1.746265091,0.572650742
WUTMII_spec_0_LB,CC(C1=CC=CC=C1)N(C(C)C2=CC=CC=C2)P3OC4=CC=CC5=C4C6=C(O3)C=CC=C6OP(N(C(C)C7=CC=CC=C7)C(C8=CC=CC=C8)C)O5,6,0,34.87460709,122.2704086,-0.30101,0.02279,-8.190903514,0.620147806,-3.785377854,8.81105132,0.813131429,1.22981349,3.111079362,1.987828134,2.025702225,13.70175425,14.54477947,-2795.281539,-2794.989662,-2795.270699,7.942381798,-0.294971576,4.118676687,3.823705111,1.774929411,0.563402687
WUTMOO_spec_0_LB,CC(C1=CC=CC=C1)N(C(C)C2=CC=CC=C2)P3OC4=C(CC)C=C(CC)C5=C4C6=C(O3)C(CC)=CC(CC)=C6OP(N(C(C)C7=CC=CC=C7)C(C8=CC=CC=C8)C)O5,6,0,63.84619141,128.2017212,-0.29353,0.02545,-7.987362242,0.69253013,-3.647416056,8.679892372,0.766348436,1.304889464,3.314620634,2.082134851,2.145457196,13.79606097,14.66453444,-3109.835311,-3109.558066,-3109.825646,7.544224593,-0.262998181,3.903611387,3.640613206,1.697667006,0.589043668
WUVXUG_spec_0_BA_2H,S=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,2,0,48.28977203,-26.9328022,-0.29601,0.01173,-8.054846514,0.319189722,-3.867828396,8.374036236,0.893242881,1.119516339,3.247136362,1.618289296,3.05162704,13.33221541,15.57070429,-1239.959336,-1239.660674,-1239.951612,8.127011147,-0.210180854,4.168596,3.958415146,1.879415812,0.532080231
WUWTAM_spec_0_LB_E,N1C(=O)CC[C@@]21c1ccccc1CCC2,8,0,-1.246801734,-35.68558884,-0.31905,0.0431,-8.68179717,1.17281134,-3.754492915,9.85460851,0.715209388,1.398191937,2.620185706,1.518643482,1.646232221,13.2325696,14.16530947,-634.458591,-634.141324,-634.418517,8.633279244,-1.090469644,4.861874444,3.7714048,1.462758277,0.683639953
XACTUU_spec_3_LA,O=C(C[N@+]12C[C@H](C=C)[C@@H](CC2)C[C@H]1[C@@H](c3ccnc4c3cccc4)O)Nc5c(c6ccccc6)cccc5,5,1,40.20635223,116.2918777,-0.39948,-0.09647,-10.87041007,-2.625083758,-6.747746915,8.245326314,2.761084686,0.362176504,0.431572804,1.931630515,1.865223441,13.64555663,14.38430069,-1592.545321,-1592.153413,-1592.649471,10.66436535,2.83406731,3.915149021,6.749216331,5.817393008,0.171898305
XAHBUG_spec_1_BA_2H,c1(c(c(ccc1)NC1=C(C(=O)C1=O)N[C@@H](c1oc(C)cc1)CC)O)C(=O)N(C)C,2,0,-1.363508701,22.50652122,-0.26718,0.00413,-7.270341852,0.112383082,-3.578979385,7.382724934,0.867504448,1.152731842,4.031641024,1.742805448,1.934796547,13.45673156,14.45387379,-1354.513001,-1354.25412,-1354.514954,7.044514444,0.053143864,3.49568529,3.548829154,1.801390474,0.555126728
XALGIC_spec_1_LB_C,c1cc(c(N2N=C3COC([C@@H](N3[C]2)Cc2ccccc2)(C)C)c(c1)OC)OC,7,0,10.62539959,24.63196373,-0.4104,-0.09263,-11.16755856,-2.520591982,-6.844075271,8.646966578,2.708543273,0.36920215,0.134424316,2.039633843,1.735420482,13.75355996,14.25449773,-1243.740646,-1243.318309,-1243.844896,11.49238104,2.83678845,4.327796296,7.164584746,5.930417131,0.168622203
XALGUO_spec_2_LB_C,C1OC([C@H](Cc2ccccc2)N2C1=NN(c1c(cccc1OC)OC)[C]2)(c1ccccc1)c1ccccc1,7,0,-17.12954903,90.41864014,-0.40748,-0.08859,-11.08810127,-2.410657926,-6.749379599,8.677443346,2.62485868,0.380972891,0.213881604,2.058784847,1.836663659,13.77271096,14.3557409,-1627.205432,-1626.802666,-1627.308375,10.95982673,2.80122315,4.079301791,6.880524941,5.80266255,0.172334681
XASHEG_spec_2_LA,Oc(c1)ccc2c1c([C@H]([C@H]3[N@@+]4(Cc5cc(F)c(F)c(F)c5)CC[C@@H](C3)[C@@H](C=C)C4)Oc(cc6c7cccc6)c8c7cccc8)ccn2,5,1,42.44828796,117.8756104,-0.37241,-0.09735,-10.13379747,-2.64902979,-6.391413632,7.484767684,2.72888685,0.366449785,1.168185402,1.978379305,1.932161405,13.69230542,14.45123865,-2104.067994,-2103.705182,-2104.173777,9.872622457,2.878503526,3.497059465,6.375562991,5.811711791,0.172066344
XATHAC_spec_0_LB_E,[nH]1cc(c2c1cccc2)[C@@H]1NC(=O)CC1,8,0,7.206795216,-76.91989136,-0.28791,0.03638,-7.834434174,0.989950732,-3.422241721,8.824384906,0.663600836,1.506929989,3.467548702,1.470887903,1.714763264,13.18481402,14.23384051,-649.284085,-648.996972,-649.249017,7.812746688,-0.954249375,4.383498032,3.429248656,1.341365533,0.745508942
XAYHUA_spec_0_BA_2H,O([C@@H]1Cc2ccccc2[C@@H]1NC(=O)NC(=O)CCl)C(=O)CCl,2,0,1.751568079,-65.78709412,-0.32792,0.03188,-8.923162288,0.867499432,-4.027831428,9.79066172,0.828515297,1.206978318,2.378820588,1.592747334,1.706335145,13.30667345,14.22541239,-1872.871097,-1872.546802,-1872.842643,8.824520963,-0.774273176,4.799397069,4.025123894,1.687881012,0.592458825
XAZGEM_spec_0_BA_2H,O=N(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1,2,0,-24.75986862,-128.8301239,-0.31332,-0.02854,-8.525875848,-0.776613356,-4.651244602,7.749262492,1.395879696,0.716394115,2.776107028,1.550472094,1.696872451,13.26439821,14.2159497,-991.160944,-990.849987,-991.187587,8.46157531,0.72499333,3.86829099,4.59328432,2.727077784,0.366692878
XEBKUM_spec_0_BA_2H,N(c1c(c(C)ccc1)C)C(=S)NC(=O)C,2,0,10.11960316,-91.91146851,-0.29806,0.01463,-8.110629884,0.398102782,-3.856263551,8.508732666,0.87385332,1.144356813,3.191352992,1.511052647,2.583770388,13.22497876,15.10284763,-1010.599201,-1010.300831,-1010.588664,8.119065418,-0.286726522,4.20289597,3.916169448,1.824501874,0.548094806
XEBPUS_spec_0_LB_E,C(C)(C)(OC(=O)C[C@H]1[C@@H](NC(=O)[C@@H]1O)c1ccccc1)C,8,0,6.898186207,2.808218241,-0.33309,0.03283,-9.063845226,0.893350262,-4.085247482,9.957195488,0.83804958,1.193246825,2.23813765,1.654853418,1.726066905,13.36877953,14.24514415,-978.111991,-977.781415,-978.08342,8.995435766,-0.777456909,4.886446338,4.108989428,1.72761481,0.578832732
XEBQOM_spec_0_BA_2H,O=C(/N=C/1\NCCN1CCNC(=S)NC(=O)c1ccc(cc1)Cl)c1ccc(Cl)cc1,2,0,-32.44516754,10.74088573,-0.30533,-0.01576,-8.308456762,-0.428851664,-4.368654213,7.879605098,1.211046708,0.825731983,2.993526114,1.729726242,1.913852632,13.44365236,14.43292988,-2516.53186,-2516.233138,-2516.556138,8.128643831,0.660638369,3.734002731,4.3946411,2.586081451,0.386685423
XECBEP_spec_0_LB,Clc1cc(c2c(c3[n+]([O-])cccc3)cccc2)cc(Cl)c1,6,0,-69.06665039,-72.384552,-0.29546,0.00056,-8.039880244,0.015238384,-4.01232093,8.055118628,0.99928505,1.000715461,3.262102632,1.552267018,2.275238727,13.26619313,14.79431597,-1704.784457,-1704.497942,-1704.789898,7.796474271,0.148057227,3.824208522,3.972265749,2.063027564,0.484724498
XECZOV_spec_0_BA_2H,C(NC(=S)Nc1cccc(c1)C)Cc1ccccn1,2,0,-19.4788475,-46.57692719,-0.27619,0.01584,-7.515516566,0.431028576,-3.542243995,7.946545142,0.789493566,1.266634769,3.78646631,1.588865702,2.813286132,13.30279182,15.33236338,-1144.331924,-1144.056437,-1144.318394,7.496386952,-0.368170242,3.932278597,3.564108355,1.615204525,0.619116641
XEHLUS_spec_0_BA_2H,Clc1c(NC(=S)NC(=O)c2ccccc2)c(Cl)ccc1,2,0,-53.63532639,-127.3388214,-0.30181,-0.01223,-8.212672634,-0.332795422,-4.272734028,7.879877212,1.158409933,0.863252266,3.089310242,1.540200742,2.935428059,13.25412686,15.4545053,-2042.908162,-2042.607892,-2042.925377,8.170767078,0.468444251,3.851161413,4.319605665,2.422515067,0.41279413
XEHPAC_spec_0_BA_2H,Clc1cc(NC(=S)NC(=O)c2ccccc2)ccc1Cl,2,0,-51.73584747,-125.7533569,-0.30231,-0.02449,-8.226278334,-0.666407186,-4.44634276,7.559871148,1.307559584,0.764783504,3.075704542,1.552324785,1.783603688,13.2662509,14.30268093,-2042.909247,-2042.611842,-2042.93927,8.092806417,0.816967862,3.637919277,4.454887139,2.727660774,0.366614503
XEHSAG_spec_1_LB_C,N1([C@@H]2[C@]3(CC[C@@H]([C@@H]2N([C]1)c1ccccc1)C3(C)C)C)c1ccccc1,7,0,37.24235916,70.26843262,-0.41799,-0.12588,-11.37409309,-3.425371032,-7.399732059,7.948722054,3.444329426,0.290332276,-0.07211021,2.358163844,1.713678526,14.07208996,14.23275577,-1002.043738,-1001.633143,-1002.182115,11.17286478,3.765431898,3.703716443,7.46914834,7.531377981,0.132777827
XEKHED_spec_0_BA_2H,c1c(C(=O)NC(=S)Nc2c3ccccc3ccc2)cccc1C(=O)NC(=S)Nc1cccc2c1cccc2,2,0,-52.8887558,38.54540253,-0.28538,-0.03324,-7.765589332,-0.904506936,-4.335048134,6.861082396,1.369510031,0.730188153,3.536393544,1.820616632,1.942420854,13.53454275,14.4614981,-2322.410921,-2322.118283,-2322.452069,7.963089673,1.119694687,3.421697493,4.54139218,3.013744344,0.331813149
XELBEV_spec_0_LB_E,c1(c(cc(cc1C(C)C)C(C)C)C(C)C)[C@@H](C)O[C@H]1CC(=O)N[C@H]1CCC=C,8,0,53.01153564,94.60753632,-0.30791,0.05369,-8.378662174,1.460980066,-3.458841054,9.83964224,0.607927664,1.644932547,2.923320702,1.839747422,1.931615648,13.55367354,14.45069289,-1181.436835,-1181.14222,-1181.395391,8.016886611,-1.127749262,4.572317936,3.444568675,1.297487786,0.770720164
XELBOH_spec_0_BA_2H,S=C(Nc1ccc(cc1)C)NC(=O)c1ccc(F)cc1,2,0,-52.32953262,-85.77169037,-0.2914,-0.0168,-7.92940196,-0.45715152,-4.19327674,7.47225044,1.176591307,0.84991279,3.372580916,1.58136836,1.845950309,13.29529447,14.36502756,-1262.266828,-1261.980314,-1262.288873,7.79644706,0.599875313,3.598285873,4.198161186,2.449021279,0.408326383
XELBUN_spec_0_BA_2H,S=C(NC(=O)c1c(F)cccc1)Nc1ccccc1C,2,0,-53.60174561,-85.83805084,-0.29635,-0.01828,-8.06409839,-0.497424392,-4.280761391,7.566673998,1.210896498,0.825834414,3.237884486,1.579969012,2.969652977,13.29389513,15.48873022,-1262.265178,-1261.970357,-1262.287968,8.022492159,0.620147806,3.701172177,4.321319983,2.522688151,0.396402544
XELDIB_spec_0_LB,c1([nH]c2ccccc2n1)c1cccc[n+]1[O-],6,0,2.894732952,-140.6616364,-0.28813,-0.01717,-7.840420682,-0.467219738,-4.15382021,7.373200944,1.170063211,0.854654681,3.461562194,1.472886559,1.747499263,13.18681267,14.26657651,-702.150035,-701.865684,-702.171279,7.737588801,0.578078982,3.57975491,4.157833892,2.414632161,0.414141755
XELHAZ_spec_0_BA_1H,[C@H]([C@H]1COC(O1)(C)C)([C@H]1[C@H](OC(O1)(C)C)[C@@H](O)c1ccccc1)O,1,0,21.11748505,7.840492725,-0.31894,0.05498,-8.678803916,1.496082772,-3.591360572,10.17488669,0.633809061,1.577762234,2.62317896,1.72055956,1.831277143,13.43448568,14.35035439,-1152.991882,-1152.675216,-1152.938635,8.616925192,-1.448925416,5.032925304,3.583999888,1.276102309,0.783636228
XENDEA_spec_0_BA_2H,S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1,2,0,-56.03356552,-130.7302856,-0.29943,-0.00915,-8.147909502,-0.24898431,-4.198446906,7.898925192,1.115781957,0.896232452,3.154073374,1.548708507,1.79993,13.26263462,14.31900725,-2502.514264,-2502.218794,-2502.481601,8.040152358,-0.888805958,4.464479158,3.5756732,1.431907103,0.698369327
XEQDAY01_spec_0_BA_2H,Clc1ccccc1C(=O)NC(=S)Nc1ccc(cc1)C,2,0,-53.22172928,-84.37385559,-0.28949,-0.01355,-7.877428186,-0.36871447,-4.123071328,7.508713716,1.131999289,0.883392781,3.42455469,1.573843678,1.867780651,13.28776979,14.3868579,-1622.616359,-1622.331806,-1622.635671,7.743085504,0.525506557,3.608789473,4.134296031,2.368163036,0.422268224
XEQVAR_spec_0_LB_E,N1C(=O)[C@@H]2[C@H]([C@H]1CO)C12CC1,8,0,27.42681694,-100.5897217,-0.3275,0.08171,-8.9117335,2.223443494,-3.344145003,11.13517699,0.502161115,1.991392741,2.390249376,1.419133131,1.671275049,13.13305925,14.19035229,-516.650086,-516.317295,-516.571684,9.055709017,-2.133428183,5.5945686,3.461140417,1.07063599,0.934024271
XETJEN_spec_0_LB,c1([n+](c(ccc1)Cn1ccnn1)[O-])Cn1nncc1,6,0,-7.798763752,-136.7246094,-0.31886,-0.00269,-8.676627004,-0.073198666,-4.374912835,8.603428338,1.112339265,0.899006293,2.625355872,1.552579569,2.008078065,13.26650568,14.52715531,-884.167122,-883.853754,-884.154532,8.527181995,-0.342591526,4.434886761,4.092295235,1.888084318,0.529637363
XEWXUT_spec_0_BA_2H,c1cc(NC(=S)Nc2ccccc2)c(n2c(=S)scc2C)cc1,2,0,-29.64156342,-43.544384,-0.28366,0.01487,-7.718785724,0.404633518,-3.657076103,8.123419242,0.823188194,1.214789046,3.583197152,1.615153768,2.369200771,13.32907988,14.88827802,-2015.737276,-2015.457844,-2015.73227,7.603735925,-0.136220268,3.869978097,3.733757828,1.801166205,0.555195849
XEXBEK_spec_0_LB_E,O=C(OC)[C@H](N1)[C@@H](c2ccccc2)[C@H]([N+]([O-])=O)[C@H]1c3ccc(Br)cc3,8,0,-33.71775818,-2.421141863,-0.32015,-0.00434,-8.71172971,-0.118097476,-4.414913593,8.593632234,1.134064241,0.881784262,2.590253166,1.664515846,1.734164575,13.37844196,14.25324182,-3680.7403,-3680.423607,-3680.741721,8.6176599,0.038667399,4.28949625,4.32816365,2.183589807,0.457961471
XEXQEW_spec_0_BB,[N@@]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](O)c1ccnc2c1cccc2)CC,4,0,36.26876831,46.92537308,-0.30329,0.00365,-8.252945506,0.09932161,-4.076811948,8.352267116,0.99496313,1.005062369,3.04903737,1.694771056,1.903595556,13.40869717,14.4226728,-923.243236,-922.939397,-923.243754,8.267884565,0.014095505,4.12689453,4.140990035,2.077566842,0.481332287
XEYBAH_spec_0_LB_E,O(C(=O)[C@@H]1NC(=O)[C@@H]([C@@H]1c1ccccc1)N1CCCCC1)C,8,0,28.6014576,30.21435356,-0.28538,0.04393,-7.765589332,1.195396802,-3.285096265,8.960986134,0.602157916,1.660693937,3.536393544,1.662828477,2.357575339,13.37675459,14.87665259,-996.317659,-996.039875,-996.277623,7.558891538,-1.08943561,4.324163574,3.234727964,1.209883116,0.826526122
XEYYEG_spec_0_BA_2H,S=C(Nc1c(c(ccc1)C)C)NC(=O)c1c(C)cccc1,2,0,-21.32863617,-26.46854782,-0.29594,-0.00474,-8.052941716,-0.128982036,-4.090961876,7.92395968,1.056035729,0.946937658,3.24904116,1.635071345,2.759140684,13.34899746,15.27821793,-1241.649208,-1241.355536,-1241.660063,7.991226261,0.295379747,3.847923257,4.143303004,2.230678555,0.448294084
XEZDAI_spec_0_BA_2H,O=C(NC(=S)Nc1c(ccc(Cl)c1)Cl)C(C)C,2,0,11.60143375,-100.3848648,-0.30745,-0.00525,-8.36614493,-0.14285985,-4.25450239,8.22328508,1.100581484,0.908610598,2.935837946,1.527627226,1.93621939,13.24155334,14.45529664,-1929.812768,-1929.508293,-1929.82399,8.285191015,0.305366331,3.989912342,4.295278673,2.312008046,0.432524446
XIBZEQ_spec_0_LB_E,S1(=O)(=O)[C@@H]2[C@H](c3c1cccc3)[C@@H](N[C@@H]2C(=O)OC)c1ccc(cc1)Cl,8,0,-35.86172485,-5.521800041,-0.3222,0.0122,-8.76751308,0.33197908,-4.217767,9.09949216,0.977502818,1.023014953,2.534469796,1.65441117,1.796699423,13.36833728,14.31577667,-1909.654377,-1909.337509,-1909.648267,8.622421895,-0.166261654,4.394341775,4.228080121,2.034054521,0.491628907
XICBAN_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2c(/N=C/c3ccc([N+]([O-])=O)cc3)cccc2,2,0,-56.752491,-18.49695396,-0.29144,-0.0592,-7.930490416,-1.61091488,-4.770702648,6.319575536,1.800722503,0.55533265,3.37149246,1.693050542,1.877600969,13.40697666,14.39667821,-1539.358005,-1539.075851,-1539.422205,7.677805356,1.74697188,2.965416738,4.712388618,3.744264036,0.267075182
XIDVIS_spec_1_BA_2H,C1(=C(C(=O)C1=O)Nc1cc(c(c(c1)OC)OC)OC)Nc1cc(c(c(c1)OC)OC)OC,2,0,-3.035780907,24.94543457,-0.26773,0.00392,-7.285308122,0.106668688,-3.589319717,7.39197681,0.87143239,1.147535956,4.016674754,1.77015429,1.915666836,13.48408041,14.43474408,-1564.050579,-1563.789383,-1564.056481,7.107508834,0.160601683,3.473453576,3.634055259,1.901041332,0.52602749
XIFPOS_spec_0_BA_2H,FC(F)(F)c1cc(Cl)c(c(Cl)c1)n1nc(cc1NC(=S)NC(=O)C)C#N,2,0,-56.91433334,-114.6313934,-0.32254,-0.02028,-8.776764956,-0.551847192,-4.664306074,8.224917764,1.322551287,0.756114345,2.52521792,1.591169345,1.757748758,13.30509546,14.276826,-2505.520542,-2505.205292,-2505.548852,8.57839385,0.770354734,3.904019558,4.674374292,2.798369052,0.357351007
XIMVAR_spec_0_LB,Brc1[n+]([O-])c(ccc1O)C,6,0,46.20324707,-129.9389648,-0.29868,0.00981,-8.127500952,0.266943834,-3.930278559,8.394444786,0.920078096,1.086864261,3.174481924,1.293064234,2.206440767,13.00699035,14.72551801,-3011.61746,-3011.321484,-3011.608425,8.053921326,-0.245854999,4.149888163,3.904033164,1.83637177,0.544552043
XIQMIW_spec_0_LB_E,Brc1c(cccc1)[C@@H]1N[C@]([C@H]([C@@]1(C(=O)OCC)C(F)(F)F)c1ccccc1)(C)C(=O)OCC,8,0,-16.16147232,64.52947998,-0.31667,0.02661,-8.617034038,0.724095354,-3.946469342,9.341129392,0.833658309,1.199532217,2.684948838,1.785765182,1.881175622,13.4996913,14.40025287,-4159.159275,-4158.848964,-4159.140858,8.443996745,-0.501152354,4.47257455,3.971422196,1.763212003,0.567146774
XITBOU_spec_0_LB_E,O(C(=O)[C@]12N[C@H](c3ccccc3)[C@@H]([C@H]1CCC2)C(=O)OCc1ccc(Br)cc1)C,8,0,-20.63898849,60.08959961,-0.30792,0.03079,-8.378934288,0.837839006,-3.770547641,9.216773294,0.771258501,1.296582143,2.923048588,1.750018117,2.109976265,13.46394423,14.62905351,-3820.855991,-3820.555942,-3820.821459,8.164753358,-0.939664065,4.552208711,3.612544647,1.433422724,0.69763091
XITGAK_spec_0_LB_E,Brc1ccccc1[C@H]2[C@H]([N+]([O-])=O)[C@@]3(C)c4c(C[C@@]2(N3)C(OC)=O)cccc4,8,0,-27.58277512,25.66729546,-0.32456,-0.00516,-8.831731984,-0.140410824,-4.486071404,8.69132116,1.157754746,0.863740791,2.470250892,1.702655368,1.78244103,13.41658148,14.30151828,-3758.174899,-3757.856313,-3758.156433,8.66917108,-0.502485713,4.585828397,4.083342684,1.817958069,0.550067692
XIVBUC_spec_0_LB_E,O=C1C(c2ccccc2)=[N+]([O-])[C@H]3C(C(OCC)=O)(C(OCC)=O)N[C@@H](c4c(O)cccc4)[C@@]13C(OCC)=O,8,0,-6.623544216,71.06286621,-0.28836,-0.02499,-7.846679304,-0.680012886,-4.263346095,7.166666418,1.268101434,0.78858045,3.455303572,1.849472506,1.980972474,13.56339862,14.50004972,-1832.357695,-1832.074763,-1832.396244,7.698975825,1.048972259,3.325001783,4.373974042,2.876938144,0.347591762
XIWGEQ_spec_0_BB,Cc1c(N=P(c2ccccc2)(c3ccccc3)C4c5ccccc5c6ccccc64)c(C)cc(C)c1,4,0,-6.441579819,106.7817917,-0.25866,0.0172,-7.038500724,0.46803608,-3.285232322,7.506536804,0.718890195,1.391033022,4.263482152,1.837841564,2.027984717,13.55176768,14.54706196,-1709.855276,-1709.611413,-1709.84682,6.635853638,-0.230099598,3.432976618,3.20287702,1.494100069,0.669299213
XIYWAG_spec_0_LB_E,c1cc(ccc1[C@@H]1[C@]23[C@](c4cc(ccc4NC2=O)Cl)(N[C@@H](C3)Cc2ccccc2)C(=O)O1)C,8,0,-21.23048019,76.71859741,-0.30853,0.01284,-8.395533242,0.349394376,-4.023069433,8.744927618,0.925398606,1.080615416,2.906449634,1.772814536,1.852645498,13.48674065,14.37172274,-1838.217151,-1837.914075,-1838.212247,8.247122266,-0.133444706,4.190283486,4.05683878,1.963821892,0.509211148
XIZGUK_spec_0_LB_E,O1c2ccccc2[C@H]2NC([C@@H]([C@@]2(NC(=O)c2ccccc2)C1=O)c1c(Br)cccc1)(C(=O)OCC)C(=O)OCC,8,0,-9.671774864,79.33544159,-0.31578,0.01769,-8.592815892,0.481369666,-4.055723113,9.074185558,0.906356271,1.103318896,2.709166984,1.846986502,1.920704212,13.56091262,14.43978146,-4369.888691,-4369.581322,-4369.879485,8.363940806,-0.250508148,4.307224477,4.056716329,1.910388867,0.523453637
XOCCEY_spec_0_BA_1H,Oc1c(c2c(cc(cc2)CCCC)cc1)c1c(O)ccc2cc(ccc12)CCCC,1,0,7.614687443,78.11930084,-0.28086,0.01215,-7.642593804,0.33061851,-3.655987647,7.973212314,0.838197025,1.193036924,3.659389072,1.798918626,1.889603865,13.51284474,14.40868111,-1235.591594,-1235.318302,-1235.581921,7.436657929,-0.263215872,3.849936901,3.586721028,1.670750465,0.598533426
XOFTUH_spec_0_LB_E,[C@H]1(NC(C)(C)[C@H]2[C@@H]1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O)c1ccc(C#N)cc1,8,0,-19.45780182,78.17443848,-0.32462,0.00361,-8.833364668,0.098233154,-4.367565757,8.931597822,1.067873354,0.936440634,2.468618208,1.790228815,1.840606276,13.50415493,14.35968352,-1396.815834,-1396.496859,-1396.817642,8.679756315,0.049198211,4.315279052,4.364477263,2.20711819,0.453079497
XOGBEB_spec_0_BA_2H,N(CCCC)C(=S)NC(=O)OCC,2,0,42.28022385,-78.26364136,-0.29524,0.0367,-8.033893736,0.99865838,-3.517617678,9.032552116,0.684946733,1.459967544,3.26808914,1.498356851,3.22844328,13.21228297,15.74752053,-972.734871,-972.43359,-972.7005,8.198277803,-0.935283029,4.566780416,3.631497387,1.443880816,0.692577939
XOGVOE_spec_0_BA_2H,c1(cccc(C)n1)NC(=S)Nc1cc(C)ccc1,2,0,-26.24834824,-75.90562439,-0.28479,0.00711,-7.749534606,0.193473054,-3.778030776,7.94300766,0.898495706,1.112971374,3.55244827,1.566138821,3.455702717,13.28006494,15.97477996,-1105.027497,-1104.739399,-1105.025419,7.839549917,-0.056545289,3.948047603,3.891502314,1.917883443,0.52140812
XOGVUK_spec_0_BA_2H,c1(ccc(cc1)C)NC(=S)Nc1cccc(C)n1,2,0,-27.05798912,-76.22452545,-0.28138,0.00831,-7.656743732,0.226126734,-3.715308499,7.882870466,0.875538759,1.142153891,3.645239144,1.564749544,3.519864231,13.27867566,16.03894148,-1105.02713,-1104.739647,-1105.023992,7.822814906,-0.085389373,3.95410214,3.868712766,1.892583694,0.528378218
XOHKAH_spec_1_LB,CC(C1=CC=CC=C1)N(C(C2=CC=CC=C2)C)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=C6C=CC=C7,6,0,-13.43390083,102.3986053,-0.27901,0.00404,-7.592252714,0.109934056,-3.741159329,7.70218677,0.908590868,1.100605383,3.709730162,1.865862314,1.957393664,13.57978843,14.47647091,-1936.565773,-1936.296902,-1936.570747,7.316356329,0.135349504,3.590503413,3.725852916,1.933152313,0.517289814
XOHMAI_spec_0_LB_E,N1[C@H]2CC(=O)O[C@]3([C@H]2CCCC3)[C@H]1C(=O)OCC,8,0,6.764092922,5.855651379,-0.32066,0.06896,-8.725607524,1.876498144,-3.42455469,10.60210567,0.553077624,1.808064468,2.576375352,1.588446595,2.036260564,13.30237271,14.55533781,-862.578426,-862.257877,-862.511505,8.722587059,-1.821014099,5.271800579,3.45078648,1.1293985,0.885427066
XOHWUP_spec_0_LB_E,O(C(=O)[C@]12[C@](NC(=O)[C@]1([C@@H]2c1ccccc1)C#N)(C(C#N)C#N)C)CC,8,0,-33.63940811,8.294456482,-0.34218,0.02214,-9.311196852,0.602460396,-4.354368228,9.913657248,0.956282943,1.045715608,1.990786024,1.65072803,1.722033848,13.36465414,14.24111109,-1178.324197,-1177.986412,-1178.307094,9.191602749,-0.465396574,4.828499662,4.363103087,1.97128196,0.507284103
XOHYIE_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1sc(cn1)C,2,0,8.972564697,-126.4072189,-0.2907,0.00524,-7.91035398,0.142587736,-3.883883122,8.052941716,0.936586197,1.067707386,3.391628896,1.49462365,2.144727861,13.20854976,14.66380511,-1386.478703,-1386.191539,-1386.428316,7.81413447,-1.371100812,4.592617641,3.221516829,1.129875323,0.885053403
XOJGUA_spec_0_BA_2H,s1c(NC(=S)Nc2ccccc2)nc(c1)C,2,0,9.164351463,-126.2171783,-0.29214,0.00451,-7.949538396,0.122723414,-3.913407491,8.07226181,0.948603907,1.054180772,3.35244448,1.495657063,2.080189197,13.20958318,14.59926644,-1386.481783,-1386.193283,-1386.432621,7.8504889,-1.337766847,4.594127873,3.256361027,1.154069655,0.866498825
XOJHEL_spec_1_BA_2H,S=C(Nc1ccccc1)NC2=[N+]([H])C(C)=CS2,2,1,7.066895962,-124.8817139,-0.4135,-0.14134,-11.2519139,-3.846059276,-7.548986588,7.405854624,3.847442422,0.259912921,0.050068976,1.990470625,1.449574034,13.70439674,13.96865128,-1386.847512,-1386.437733,-1386.994411,11.15066028,3.997327449,3.576666416,7.573993865,8.019392416,0.124697726
XOJHIP_spec_1_BA_2H,CC(S1)=C[N+]([H])=C1NC(Nc2ccccc2)=S,2,1,7.411416054,-125.8635712,-0.41364,-0.14153,-11.2557235,-3.851229442,-7.553476469,7.404494054,3.852728245,0.259556329,0.04625938,1.987657584,1.449392315,13.7015837,13.96846956,-1386.845164,-1386.435312,-1386.99228,11.15264671,4.003232322,3.574707195,7.577939518,8.032149795,0.12449967
XOJHOV_spec_2_BA_2H,S=C(NC1=[N+]([H])C(C)=CS1)Nc2ccccc2,2,1,7.704792976,-124.8927231,-0.4135,-0.14133,-11.2519139,-3.845787162,-7.548850531,7.406126738,3.84716238,0.259931841,0.050068976,1.990522398,1.449574172,13.70444851,13.96865142,-1386.847512,-1386.437727,-1386.994405,11.15082355,3.99716418,3.576829684,7.573993865,8.019026362,0.124703418
XOJHUB_spec_1_BA_2H,S=C(Nc1ccccc1)NC2=[N+]([H])C=C(C)S2,2,1,6.821637154,-126.2104187,-0.41367,-0.14152,-11.25653984,-3.850957328,-7.553748583,7.40558251,3.852439533,0.259575781,0.045443038,1.987822374,1.449352487,13.70174849,13.96842973,-1386.845163,-1386.435288,-1386.992265,11.15327258,4.002851363,3.575210606,7.578061969,8.031278368,0.124513179
XOJJOX_spec_2_BA_2H,CC1=CSC(NC(Nc2ccccc2)=S)=[N+]1[H],2,1,6.649144173,-125.3628311,-0.41353,-0.14132,-11.25273024,-3.845515048,-7.549122645,7.407215194,3.84687438,0.259951301,0.049252634,1.99073648,1.449534668,13.70466259,13.96861191,-1386.847518,-1386.437706,-1386.994397,11.15155826,3.996783221,3.577387518,7.574170739,8.018150408,0.124717042
XOJJUD_spec_1_BA_2H,S=C(Nc1ccccc1)NC2=[N+]([H])C=C(C)S2,2,1,7.529934883,-126.5014038,-0.41366,-0.14152,-11.25626772,-3.850957328,-7.553612526,7.405310396,3.852442311,0.259575594,0.045715152,1.987802267,1.449365861,13.70172838,13.96844311,-1386.845165,-1386.435296,-1386.992271,11.15310931,4.002960208,3.575074549,7.578034757,8.031526336,0.124509335
XOKFAE_spec_0_LB_E,C1(=O)c2ccccc2C[C@@]21[C@@H]1[C@H]([C@@H](C(=O)OC)N2)C(=O)N(C1=O)C,8,0,-39.00592804,-11.51930046,-0.31644,-0.01367,-8.610775416,-0.371979838,-4.491377627,8.238795578,1.224236771,0.816835455,2.69120746,1.653644999,1.792232725,13.36757111,14.31130997,-1143.186252,-1142.877312,-1143.204716,8.406689916,0.50243129,3.952129313,4.454560603,2.510432806,0.398337688
XOKFEI_spec_0_LB_E,C1(=O)[C@@]2([C@H]3[C@@H]([C@H](Cc4ccccc4)N2)C(=O)N(C3=O)c2ccccc2)Cc2c1cccc2,8,0,-41.6775589,58.38651276,-0.31964,-0.01189,-8.697851896,-0.323543546,-4.510697721,8.37430835,1.214810411,0.823173716,2.60413098,1.770375837,1.840327885,13.48430195,14.35940513,-1377.390593,-1377.07504,-1377.409394,8.586638904,0.511601531,4.037518686,4.549120218,2.562773867,0.3902022
XOKWIF_spec_1_BB,[C@H]1(C[C@@H](C[C@@H](C1)C2)C3)CC32N=P(c4ccccc4)(c5ccccc5)CP(c6ccccc6)(c7ccccc7)=N[C@@]89C[C@H]%10C[C@H](C[C@@H](C9)C%10)C8,4,0,65.23298645,125.1912231,-0.27657,0.02318,-7.525856898,0.630760252,-3.447548323,8.15661715,0.728585713,1.37252211,3.776125978,2.014779824,2.227082741,13.72870594,14.74615999,-2538.467196,-2538.204041,-2538.45284,7.160815967,-0.390646858,3.775731413,3.385084554,1.517427511,0.659010063
XOLHIS_spec_0_LB_E,[C@H]1(C[C@](N[C@@H]1c1ccc(cc1)Br)(C)C(=O)OC)S(=O)(=O)C,8,0,3.723367929,-22.26161385,-0.32448,0.02628,-8.829555072,0.715115592,-4.05721974,9.544670664,0.862315348,1.159668562,2.472427804,1.62795335,1.723957217,13.34187946,14.24303446,-3872.451336,-3872.130758,-3872.431865,8.723376189,-0.529833169,4.626604679,4.09677151,1.813807097,0.551326545
XOLHOY_spec_0_LB_E,c1(ccccc1)[C@@H]1[C@H](C[C@@](C(=O)OC)(C)N1)S(=O)(=O)C,8,0,3.340446472,-21.81459045,-0.31768,0.03716,-8.644517552,1.011175624,-3.816670964,9.655693176,0.754320637,1.325696198,2.657465324,1.623648879,1.942356869,13.33757499,14.46143411,-1298.84361,-1298.531341,-1298.809906,8.497276667,-0.917133026,4.707204846,3.79007182,1.525814669,0.655387591
XOLPEU_spec_0_LB_E,O[C@@H]1[C@]2(NC(CC2)(C)C)CC=C1,8,0,54.47727203,-31.31424141,-0.29575,0.06348,-8.04777155,1.727379672,-3.160195939,9.775151222,0.51082782,1.957606773,3.254211326,1.489677614,2.382163067,13.20360373,14.90124031,-521.29238,-520.997995,-521.228364,8.010627989,-1.741964982,4.876296486,3.134331503,1.007325334,0.992727936
XOMNET_spec_0_LB_E,O=C1N[C@H]([C@@H](C1=C)C)c1ccc(Br)cc1,8,0,8.395400047,-75.32663727,-0.32523,0.02291,-8.849963622,0.623413174,-4.113275224,9.473376796,0.892977944,1.119848488,2.452019254,1.486045469,1.570105311,13.19997158,14.08918256,-3168.72249,-3168.398226,-3168.700911,8.823677409,-0.5871948,4.705436105,4.118241305,1.802161486,0.554889231
XOPWEF_spec_0_BA_2H,C1(=C(C(=O)C1=O)NCc1ccccc1)NCc1ccccc1,2,0,-49.24514389,-29.84514618,-0.28357,0.02469,-7.716336698,0.671849466,-3.522243616,8.388186164,0.739504337,1.352257114,3.585646178,1.602550903,1.820385547,13.31647702,14.33946279,-955.498814,-955.220742,-955.478008,7.566728421,-0.566160388,4.066444405,3.500284016,1.506474327,0.663801555
XOPZUX_spec_0_LB_E,O=C(OC)C1=C(c2ccccc2)[C@@]2(c3ccccc3)NCC(=C)[C@@]2(C(=O)OC)C1=O,8,0,-27.20674324,37.00917435,-0.31623,-0.02102,-8.605061022,-0.571983628,-4.588522325,8.033077394,1.310490121,0.763073284,2.696921854,1.749790689,1.813058293,13.4637168,14.33213554,-1358.108683,-1357.798995,-1358.140931,8.427044043,0.877513227,3.774765408,4.652278635,2.866892927,0.348809678
XOQNIB_spec_0_LB_E,N1[C@@H]([C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1C(=O)OC)c1ccccc1,8,0,-28.89616966,-30.88542747,-0.32301,0.03935,-8.789554314,1.07076859,-3.859392862,9.860322904,0.75529541,1.323985273,2.512428562,1.599815249,1.699769358,13.31374136,14.2188466,-991.730839,-991.410985,-991.694589,8.703675136,-0.98641325,4.845044193,3.858630943,1.536521873,0.650820543
XOXZIW_spec_0_LB_E,[Si](OC[C@H]1NC(=O)[C@@H]([C@@]1(O)C)CC=C)(C)(C)C(C)(C)C,8,0,29.48702049,14.53059387,-0.3306,0.0681,-8.99608884,1.85309634,-3.57149625,10.84918518,0.587859146,1.701087764,2.305894036,1.708983588,1.921081005,13.4229097,14.44015825,-1159.141105,-1158.811864,-1159.071986,8.959108547,-1.880824757,5.419966652,3.539141895,1.155498378,0.865427437
XUBPIT_spec_0_BA_2H,S=C(Nc1ncccc1)Nc1ccc(cc1)Cl,2,0,1.142001152,-135.3119965,-0.29066,-0.00068,-7.909265524,-0.018503752,-3.963884638,7.890761772,0.995618793,1.004400486,3.392717352,1.496825865,1.888854583,13.21075198,14.40793183,-1485.994997,-1485.708994,-1486.000188,7.782542034,0.141254377,3.820643829,3.961898206,2.054187474,0.486810485
XUBPOZ_spec_0_BA_2H,c1(ccc(cc1)NC(=S)Nc1ncccc1)Br,2,0,1.227190852,-134.8123016,-0.29124,-0.00146,-7.925048136,-0.039728644,-3.98238839,7.885319492,1.005629341,0.994402171,3.37693474,1.497323186,3.283053307,13.2112493,15.80213055,-3599.998482,-3599.701824,-3600.004828,8.072479501,0.172683544,3.949897978,4.122581523,2.151407265,0.46481204
XUBPUF_spec_0_BA_2H,S=C(Nc1ccccn1)Nc1ccc(OC)cc1,2,0,-25.67097664,-94.21240997,-0.27331,0.00851,-7.437147734,0.231569014,-3.60278936,7.668716748,0.846301383,1.181612155,3.864835142,1.539134245,1.780339639,13.25306036,14.29941688,-1140.917029,-1140.648406,-1140.912772,7.309607902,-0.11583893,3.712723416,3.596884486,1.742329896,0.573944121
XUBQAM_spec_0_BA_2H,S=C(Nc1ccccn1)Nc2ccc([N+]([O-])=O)cc2,2,0,-10.51517487,-135.7771606,-0.3079,-0.03084,-8.37839006,-0.839199576,-4.608794818,7.539190484,1.408704935,0.709871866,2.923592816,1.537095468,2.09930972,13.25102158,14.61838697,-1230.907832,-1230.604782,-1230.939056,8.24641477,0.849648754,3.698383008,4.548031762,2.79643737,0.357597853
XUBQOA_spec_0_BA_2H,c1(c(cccn1)C)NC(=S)Nc1ccccc1,2,0,-23.15042305,-92.13780975,-0.2869,0.00683,-7.80695066,0.185853862,-3.810548399,7.992804522,0.908334431,1.1009161,3.495032216,1.530737335,3.397751685,13.24466345,15.91682893,-1065.70474,-1065.414602,-1065.70302,7.895061173,-0.046803608,3.970932391,3.924128783,1.938938414,0.515746139
XUBRER_spec_0_BA_2H,n1c(NC(=S)Nc2ccccc2)cccc1C,2,0,-22.69700813,-92.84004211,-0.28691,0.00626,-7.807222774,0.170343364,-3.818439705,7.977566138,0.913842739,1.094280183,3.494760102,1.530215718,3.378622115,13.24414183,15.89769936,-1065.707765,-1065.417701,-1065.706222,7.89304753,-0.04198719,3.96751736,3.92553017,1.941993659,0.51493474
XUBRIV_spec_0_BA_2H,N(c1cc(C)cc(n1)C)C(=S)Nc1ccccc1,2,0,-26.5500412,-76.30934906,-0.28523,0.00909,-7.761507622,0.247351626,-3.757077998,8.008859248,0.88125129,1.134750112,3.540475254,1.566067865,3.443529809,13.27999398,15.96260705,-1105.029758,-1104.741919,-1105.026612,7.832502165,-0.085607064,3.959054614,3.87344755,1.894845788,0.527747433
XUBSAP_spec_0_LB_E,O=C1CC(=O)N[C@H]1[C@H](CC)C,8,0,47.33978271,-89.05064392,-0.33873,0.02465,-9.217317522,0.67076101,-4.273278256,9.888078532,0.923379957,1.082977806,2.084665354,1.439205675,1.581738096,13.15313179,14.10081534,-517.942402,-517.594029,-517.914365,9.479717052,-0.762926022,5.121321537,4.358395515,1.854561496,0.539211022
XUCPUG_spec_0_BA_2H,S=C(NCCc1ccc(s1)Br)Nc1ncccc1,2,0,-14.92761421,-97.59777069,-0.29151,0.01459,-7.932395214,0.397014326,-3.767690444,8.32940954,0.852130707,1.173528887,3.369587662,1.522405284,2.774850717,13.2363314,15.29392796,-3999.407671,-3999.116841,-3999.397142,7.913891462,-0.286508831,4.100200146,3.813691316,1.773601402,0.563824543
XUGRUO_spec_0_BA_PA,P1(=O)(Oc2c(-c3c(O1)cccc3)cccc2)NCc1ccccc1,3,0,-42.97743225,-15.36408329,-0.313,0.0154,-8.5171682,0.41905556,-4.04905632,8.93622376,0.917325792,1.09012524,2.784814676,1.639456725,1.734970295,13.35338284,14.25404754,-1355.597006,-1355.289482,-1355.586552,8.368158574,-0.284467976,4.326313275,4.041845299,1.88804097,0.529649524
XUHTUR_spec_0_BA_2H,C(=O)(C1CCCCC1)NC(=S)Nc1c(cccc1)C,2,0,33.71185303,-25.51079559,-0.29743,0.01678,-8.093486702,0.456607292,-3.818439705,8.550093994,0.85265038,1.172813645,3.208496174,1.625979416,2.910455128,13.33990553,15.42953237,-1166.660196,-1166.36302,-1166.650419,8.086575006,-0.266045858,4.176310432,3.910264574,1.830583393,0.546273939
XUHVAZ_spec_0_BA_2H,C1CCC(C(=O)NC(=S)NCc2ccccc2)CC1,2,0,33.67033386,-25.8481617,-0.29951,0.01933,-8.150086414,0.525996362,-3.812045026,8.676082776,0.837456699,1.194091589,3.151896462,1.625496277,2.995743664,13.33942239,15.51482091,-1166.658306,-1166.35753,-1166.645457,8.184536046,-0.349639279,4.267087663,3.917448384,1.798229033,0.556102689
XURFUO_spec_0_LB_E,I[C@@H]1[C@H]([C@@H](N[C@H]1c1ccccc1)C(F)(F)F)c1ccc(cc1)C,8,0,-35.23397827,-22.87153244,-0.31478,0.02582,-8.565604492,0.702598348,-3.931503072,9.26820284,0.833857258,1.199246023,2.736378384,1.637027851,1.719581057,13.35095397,14.2386583,-1348.316987,-1348.006844,-1348.298176,8.43942523,-0.511873645,4.475649438,3.963775792,1.755222203,0.569728436
XUWBAU_spec_0_BA_1H,Oc1c(c2c3-c4nc5c(c(c6ccccc6)c4CCc3ccc2O)cccc5)c2-c3nc4c(c(c5ccccc5)c3CCc2cc1)cccc4,1,0,30.57348251,129.4657288,-0.27395,-0.00336,-7.45456303,-0.091430304,-3.772996667,7.363132726,0.966674402,1.034474481,3.847419846,1.93131381,2.00192172,13.64523993,14.52099897,-2032.224893,-2031.965326,-2032.2384,7.063181464,0.36754438,3.347818542,3.715362922,2.061629307,0.485053252
XUXMAE02_spec_0_LB,O=N(=O)c1cc([n+](cc1)[O-])Br,6,0,49.58950424,-129.7196503,-0.33314,-0.06152,-9.065205796,-1.674045328,-5.369625562,7.391160468,1.950497408,0.512689735,2.23677708,1.368883244,1.706491316,13.08280936,14.22556856,-3101.580726,-3101.250958,-3101.63847,8.973448955,1.571295082,3.701076937,5.272372019,3.755380822,0.266284579
XUXMIM_spec_0_LB_E,[C@H]1(C[C@@H]([C@H](c2ccccc2)N1)c1ccccc1)C,8,0,-14.99333572,5.069486618,-0.30748,0.05603,-8.366961272,1.524654742,-3.421153265,9.891616014,0.59162677,1.690254821,2.935021604,1.589070313,1.724426032,13.30299643,14.24350328,-714.023675,-713.719958,-713.970277,8.264564774,-1.453034337,4.858799556,3.405765218,1.193631944,0.837779187
XUYVEU_spec_0_BA_2H,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNC(=S)Nc1ccccc1,2,0,-73.51267242,-103.3530426,-0.29978,0.01625,-8.157433492,0.44218525,-3.857624121,8.599618742,0.865228117,1.155764567,3.144549384,1.688441303,2.438077709,13.40236742,14.95715495,-2820.460286,-2820.160657,-2820.434555,8.153324571,-0.700176533,4.426750552,3.726574019,1.568571998,0.637522537
YACVUW_spec_0_LB,[O-][n+]1cccc2c1[C@@H]1c3c([C@H]2Cc2ccccc2C1)cccc3,6,0,-39.13388824,13.80221844,-0.28875,0.01976,-7.85729175,0.537697264,-3.659797243,8.394989014,0.797744693,1.25353388,3.444691126,1.628789962,2.48489867,13.34271608,15.00397592,-940.421552,-940.140957,-940.407693,7.635382783,-0.377122793,4.006252788,3.629129995,1.643753555,0.608363703
YAFSIJ_spec_0_BA_2H,c1(ccccc1)NC(=S)NCCNC(=S)Nc1ccccc1,2,0,-17.73871994,-47.14264679,-0.29063,0.02308,-7.908449182,0.628039112,-3.640205035,8.536488294,0.776144255,1.288420282,3.393533694,1.632097209,1.997958302,13.34602332,14.51703555,-1636.005527,-1635.713523,-1635.969855,7.945837646,-0.970685061,4.458261353,3.487576292,1.364117919,0.733074455
YAGGAQ_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)Nc1c(OC)cccc1,2,0,-35.91457748,-54.0478363,-0.27962,0.01902,-7.608851668,0.517560828,-3.54564542,8.126412496,0.773502542,1.292820574,3.693131208,1.592622257,1.824115782,13.30654837,14.34319303,-1239.39945,-1239.122503,-1239.386652,7.536115596,-0.348251497,3.942183547,3.593932049,1.638222501,0.610417693
YAHYUE_spec_2_BA_2H,O=C(Nc1ccc(cc1)I)Nc1ccc(cc1)I,2,0,-42.11561584,-136.2082825,-0.29251,0.02378,-7.959606614,0.647087092,-3.656259761,8.606693706,0.776618519,1.287633472,3.342376262,1.495416255,1.667180149,13.20934237,14.18625739,-1281.745673,-1281.455423,-1281.719771,7.89810885,-0.704829683,4.301469266,3.596639584,1.503650903,0.665047983
YAHZAL_spec_1_BA_2H,N(c1ccc(cc1)Br)C(=O)Nc1ccc(cc1)Br,2,0,-42.90687561,-137.5850983,-0.29555,0.02482,-8.04232927,0.675386948,-3.683471161,8.717716218,0.778183153,1.285044524,3.259653606,1.487789744,1.673225222,13.20171586,14.19230247,-5834.609818,-5834.316648,-5834.589047,7.977566138,-0.56520799,4.271387064,3.706179074,1.607880897,0.621936613
YAHZEP_spec_2_BA_2H,c1(ccc(cc1)CC)NC(=O)Nc1ccc(cc1)CC,2,0,-15.35293674,-19.82227325,-0.28019,0.04532,-7.624362166,1.233220648,-3.195570759,8.857582814,0.576436749,1.734795712,3.67762071,1.623882546,1.812304426,13.33780866,14.33138167,-844.65172,-844.375243,-844.610119,7.523326238,-1.132021451,4.327673845,3.195652393,1.179871056,0.847550243
YAJNOP_spec_0_LB_E,O=C(c1ccccc1)[C@]12[C@](C(=O)c3ccccc3)([C@H]1c1ccccc1)[C@@H]1N[C@H]2[C@H]2C(=O)NC(=O)[C@@H]12,8,0,-26.73172951,86.91822052,-0.32916,-0.01258,-8.956904424,-0.342319412,-4.649611918,8.614585012,1.254784238,0.796949762,2.345078452,1.789923705,1.848754775,13.50384982,14.36783202,-1528.79204,-1528.471186,-1528.814007,8.730886536,0.597752824,4.066566856,4.66431968,2.674968695,0.373836151
YAJNUV_spec_0_LB_E,O=C1N(C(=O)[C@@H]2[C@@H]3N[C@@H]([C@@]4(C(=O)c5ccccc5)[C@@H](c5ccccc5)[C@@]34C(=O)c3ccccc3)[C@H]12)C,8,0,-26.50857925,87.25585175,-0.32785,-0.01161,-8.92125749,-0.315924354,-4.618590922,8.605333136,1.239428025,0.806823777,2.380725386,1.810117181,1.873254306,13.5240433,14.39233155,-1568.10645,-1567.787282,-1568.127667,8.685008115,0.577344274,4.053831921,4.631176194,2.645372744,0.378018562
YALVOX_spec_0_BA_2H,c1(c2c(cccc2)ccc1)[C@H](C)NC(=O)N[C@H](C[C@@](c1ccccc1)(O)C[C@H](c1ccccc1)O)c1ccccc1,2,0,26.13005257,102.9398727,-0.27864,0.02402,-7.582184496,0.653617828,-3.464283334,8.235802324,0.728602906,1.372489722,3.71979838,1.901320509,2.038342516,13.61524662,14.55741976,-1728.80042,-1728.526301,-1728.780877,7.459161757,-0.53179239,3.995477073,3.463684683,1.501336557,0.66607317
YALWIU_spec_0_LB_E,c1c([C@H]2[C@H]([C@H]3[C@@H](C(=O)Nc4c3cccc4)N2)C#N)ccc(c1)Br,8,0,-43.45016098,-24.86673737,-0.3142,0.02693,-8.54982188,0.732803002,-3.908509439,9.282624882,0.82285163,1.215285919,2.752160996,1.5987698,1.746829726,13.31269592,14.26590697,-3508.069717,-3507.759485,-3508.042812,8.441847045,-0.732122717,4.586984881,3.854862164,1.619796303,0.617361577
YAMWEP_spec_0_BA_2H,O(c1ccc(cc1)C(=O)NC(=S)Nc1cccc(c1)CO)C,2,0,-36.68629837,-51.77511978,-0.29615,-0.01245,-8.05865611,-0.33878193,-4.19871902,7.71987418,1.141808856,0.875803332,3.243326766,1.633991305,1.951569057,13.34791742,14.4706463,-1352.770042,-1352.479006,-1352.78912,7.91949701,0.519139089,3.700178961,4.21931805,2.405646456,0.41568868
YAPHII_spec_0_LB_E,O=C1N[C@H](C/C/1=C\c1cccc(c1)Br)C,8,0,8.0499506,-78.65441895,-0.30999,-0.00795,-8.435261886,-0.21633063,-4.325796258,8.218931256,1.138378743,0.878442264,2.86672099,1.493671266,1.667345212,13.20759738,14.18642246,-3168.728377,-3168.423218,-3168.741481,8.303803613,0.356578186,3.973612713,4.330190899,2.359383585,0.423839517
YARPOX_spec_1_LB_E,ClC[C@]1(O)[C@@H]2N[C@H](c3cnccc13)CC2,8,0,11.85713387,-68.18358612,-0.33314,0.02314,-9.065205796,0.629671796,-4.217767,9.694877592,0.917472051,1.089951458,2.23677708,1.491260243,1.589456334,13.20518636,14.10853358,-1071.963509,-1071.630032,-1071.943263,9.074376038,-0.550922004,4.812649021,4.261727017,1.886935561,0.529959804
YASYUP_spec_1_LB_E,Brc1c([C@@H]2N[C@]3([C@@H](c4ccccc4)[C@@H]2C(=O)c2ccccc2)C(=O)N(c2c3cccc2)Cc2ccccc2)cccc1,8,0,12.13899422,122.4633789,-0.29631,0.00173,-8.063009934,0.047075722,-4.007967106,8.110085656,0.990359474,1.009734371,3.238972942,1.873803948,1.979413784,13.58773006,14.49849103,-4261.650052,-4261.365512,-4261.657536,7.742731756,0.203650118,3.769540819,3.973190937,2.093921644,0.477572789
YASZAW_spec_0_LB_E,N1(C(=O)[C@]2(N[C@H](c3ccccc3)[C@H]([C@@H]2C(=O)c2ccc(cc2)Br)c2ccccc2)c2c1cccc2)Cc1ccccc1,8,0,12.77722168,123.1296158,-0.30155,-0.00496,-8.20559767,-0.134968544,-4.170283107,8.070629126,1.077441481,0.928124653,3.096385206,1.874518417,1.962759144,13.58844453,14.48183639,-4261.65427,-4261.365044,-4261.670843,7.870244376,0.450974532,3.709634922,4.160609454,2.333204129,0.428595161
YAVCAZ_spec_0_LB,P1(=O)(N(C(=O)N(C(=O)N1C)C)C)N(CCCl)CCCl,6,0,47.90644073,-69.44283295,-0.3411,0.05504,-9.28180854,1.497715456,-3.892046542,10.779524,0.702629647,1.423224887,2.020174336,1.594902916,1.735285991,13.30882903,14.25436324,-2059.865439,-2059.531574,-2059.790345,9.084934061,-2.043412872,5.564173466,3.520760595,1.113890072,0.897754657
YAWGUA_spec_0_BA_2H,S=C(NC(=O)CC)Nc1c(C)cccc1C,2,0,27.23202324,-66.92205811,-0.29788,0.01759,-8.105731832,0.478648526,-3.813541653,8.584380358,0.847067542,1.180543405,3.196251044,1.547814699,2.828687596,13.26174081,15.34776484,-1049.918257,-1049.620034,-1049.906047,8.115065342,-0.332251194,4.223658268,3.891407074,1.792646097,0.55783459
YAWQEU_spec_0_BA_2H,S=C(Nc1c(cccc1)C(F)(F)F)NC(=O)CCCCl,2,0,8.590636253,-101.9373703,-0.30604,-0.00369,-8.327776856,-0.100410066,-4.214093461,8.22736679,1.079238604,0.926579161,2.97420602,1.560726587,2.423334056,13.2746527,14.9424113,-1807.303845,-1806.998365,-1807.312565,8.312538472,0.237283408,4.037627532,4.27491094,2.263069513,0.441877722
YAXHOW_spec_0_BA_2H,S=C(Nc1c(OC)cccc1)NC(=O)C(C)(C)C,2,0,24.8831749,-40.58436966,-0.28412,0.00978,-7.731302968,0.266127492,-3.732587738,7.99743046,0.871042974,1.148048983,3.570679908,1.597750913,1.84877081,13.31167703,14.36784806,-1164.443862,-1164.163949,-1164.440349,7.616824608,-0.095593648,3.856209128,3.76061548,1.833695777,0.545346732
YAXNUI_spec_0_BA_2H,S=C(Nc1c(cccc1)C)NC(=O)C,2,0,11.22540569,-116.8005142,-0.30021,0.01365,-8.169134394,0.37143561,-3.898849392,8.540570004,0.889930448,1.123683319,3.132848482,1.469563271,2.79525648,13.18348939,15.31433373,-971.280279,-970.978726,-971.270232,8.205679304,-0.273392936,4.23953612,3.966143184,1.855190204,0.539028288
YAXTIC_spec_0_BA_2H,S=C(Nc1cccc(c1)Cl)NC(=O)C,2,0,25.56118393,-126.9354553,-0.30399,-0.00633,-8.271993486,-0.172248162,-4.222120824,8.099745324,1.10042375,0.908740837,3.02998939,1.445230898,2.936984571,13.15915701,15.45606182,-1391.570681,-1391.258833,-1391.58086,8.485820667,0.276984841,4.104417913,4.381402754,2.338539897,0.42761725
YAYJIT_spec_0_BA_2H,ClCCCC(=O)NC(=S)Nc1ccccc1Br,2,0,10.77913475,-101.5655441,-0.30382,-0.00182,-8.267367548,-0.049524748,-4.158446148,8.2178428,1.052141954,0.950442092,3.034615328,1.523532599,2.063328309,13.23745871,14.58240556,-4043.815432,-4043.513891,-4043.823005,8.205352768,0.206071932,3.999640418,4.20571235,2.211200823,0.452242958
YAYLAN_spec_0_BA_2H,S=C(N[C@H]1[C@@]2(CC[C@H]([C@@H]1CC1CCCCC1)C2(C)C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,2,0,57.53694916,89.41054535,-0.29976,0.00826,-8.156889264,0.224766164,-3.96606155,8.381655428,0.938337561,1.065714559,3.145093612,1.859084962,2.929573114,13.57301108,15.44865036,-2118.242375,-2117.947652,-2118.238649,8.019825442,-0.101389676,4.060607559,3.959217883,1.930179907,0.518086421
YAZBOR_spec_0_LB,[P@@]1(=O)([N@]2CCC[C@H]2CN1c1ccccc1)N1CCCCC1,6,0,45.51482773,9.477219582,-0.28047,0.06114,-7.631981358,1.663704996,-2.984138181,9.295686354,0.47898995,2.087726475,3.670001518,1.669790126,1.962515612,13.38371624,14.48159286,-1205.140402,-1204.86733,-1205.082605,7.430671421,-1.572737286,4.501704353,2.928967068,0.952844457,1.049489234
YAZRUP_spec_0_LB_E,c1cc(C)ccc1[C@@H]1C(C#N)(C#N)[C@](C(=O)OC)(N[C@H]1C(=O)OCC)CC(=O)OC,8,0,-19.84684944,31.04542732,-0.32603,0.03311,-8.871732742,0.900969454,-3.985381644,9.772702196,0.812634343,1.230565763,2.430250134,1.741230307,1.81583547,13.45515642,14.33491272,-1429.758699,-1429.438102,-1429.723747,8.723893206,-0.951092853,4.837493029,3.886400177,1.561150191,0.64055336
YAZSAW_spec_0_LB_E,c1c(cccc1[C@@H]1C(C#N)(C#N)[C@@](C(=O)OC)(CC(=O)OC)N[C@H]1C(=O)OCC)OC,8,0,-19.35780716,31.28532982,-0.30926,0.03088,-8.415397564,0.840288032,-3.787554766,9.255685596,0.77495994,1.290389282,2.886585312,1.751277435,1.8792792,13.46520355,14.39835645,-1504.973488,-1504.668432,-1504.948868,8.301000838,-0.669944668,4.485472753,3.815528085,1.622822763,0.616210238
YAZSEA_spec_0_LB_E,c1cc(ccc1[C@H]1[C@H](C(=O)OCC)N[C@](C1(C#N)C#N)(C(=O)OC)CC(=O)OC)OC,8,0,-19.42498207,30.9427948,-0.30809,0.039,-8.383560226,1.0612446,-3.661157813,9.444804826,0.709600504,1.409243644,2.91842265,1.748914513,1.852810199,13.46284063,14.37188744,-1504.973533,-1504.670294,-1504.939793,8.251557725,-0.918112636,4.58483518,3.666722544,1.466230921,0.68202081
YAZTAX_spec_0_LB_E,c1cc(ccc1[C@H]1[C@](C#N)(C(=O)N)[C@@](C(=O)OC)(N[C@@H]1C(=O)OCC)CC(=O)OC)OC,8,0,-17.25837708,32.16971588,-0.29808,0.04579,-8.111174112,1.246010006,-3.432582053,9.357184118,0.629602849,1.588302852,3.190808764,1.768935539,1.888829595,13.48286165,14.40790684,-1581.468698,-1581.175733,-1581.43059,7.971987801,-1.036972031,4.504479916,3.467507885,1.334628099,0.749272401
YEBREE_spec_1_BA_2H,S=C(Nc1cc(c(cc1C(C)C)O)C)NC(=O)c1ccc(cc1)Cl,2,0,-14.04486752,-15.49082279,-0.28337,-0.01907,-7.710894418,-0.518921398,-4.114907908,7.19197302,1.177178157,0.849489089,3.591088458,1.677925306,1.826250602,13.39185142,14.34532785,-1815.808928,-1815.531958,-1815.83482,7.536741458,0.704557569,3.416091945,4.120649514,2.485259865,0.402372409
YEBXUA_spec_0_BA_2H,c1c(OC)ccc(NC(=S)Nc2ccc(cc2)Cl)c1,2,0,-45.86558533,-94.31789398,-0.2854,0.01789,-7.76613356,0.486811946,-3.639660807,8.252945506,0.802569869,1.245997437,3.535849316,1.544017242,1.757804689,13.25794336,14.27688193,-1584.467247,-1584.184886,-1584.456182,7.683438115,-0.301094141,3.992266128,3.691171987,1.706393086,0.586031441
YEBYEL_spec_0_LB_E,O=C1N[C@@H]([C@H](O)Cc2ccccc2)CC1,8,0,10.01733875,-61.63276672,-0.32584,0.03867,-8.866562576,1.052264838,-3.907148869,9.918827414,0.769537146,1.299482429,2.4354203,1.517818862,1.63263445,13.23174498,14.1517117,-671.572859,-671.24229,-671.534091,8.995245287,-1.054931555,5.025088421,3.970156866,1.568345093,0.637614773
YECTOP_spec_1_LB,P1(=O)(N(C(=O)N(C(=O)N1C)C)C)N(CC)CC,6,0,47.98878479,-69.57173157,-0.33002,0.05956,-8.980306228,1.620710984,-3.679797622,10.60101721,0.638660907,1.565776124,2.321676648,1.583548165,1.826226442,13.29747428,14.34530369,-1140.646671,-1140.323025,-1140.590677,8.806860764,-1.523675132,5.165267948,3.641592816,1.283689285,0.77900471
YEFCUK_spec_1_BA_2H,S=C(NCSCCSCNC(=S)Nc1ccccc1)Nc1ccccc1,2,0,-6.459361553,-11.7160635,-0.29483,0.01689,-8.022737062,0.459600546,-3.781568258,8.482337608,0.842943252,1.18631948,3.279245814,1.709180933,2.468108751,13.42310705,14.987186,-2511.028216,-2510.735407,-2511.015862,7.967742823,-0.336169636,4.151956229,3.815786594,1.753417729,0.570314753
YEGWAJ_spec_1_BA_1H,Oc1c(c2c(O)c(cc3ccccc23)C(c2cc(ccc2C)C)c2cc(ccc2C)C)c2ccccc2cc1C(c1cc(ccc1C)C)c1cc(C)ccc1C,1,0,39.51525879,132.7265015,-0.27933,0.00716,-7.600960362,0.194833624,-3.703063369,7.795793986,0.879492091,1.137019889,3.701022514,2.038178147,2.096475409,13.75210426,14.61555265,-2238.457513,-2238.191215,-2238.4613,7.246341397,0.103049572,3.571645913,3.674695485,1.890359128,0.529000011
YEHHUQ_spec_0_BA_2H,C(=O)(Nc1ccc(cc1)Cl)Nc1cc(Cl)c(Cl)cc1,2,0,-46.32806396,-135.3596344,-0.29804,0.02129,-8.110085656,0.579330706,-3.765377475,8.689416362,0.815823925,1.225754687,3.19189722,1.498036679,1.672717694,13.21196279,14.19179494,-2066.209276,-2065.913599,-2066.177606,8.045785118,-0.861785038,4.453785078,3.59200004,1.448483039,0.690377432
YEJCAT_spec_0_BA_2H,Clc1c(n2c(NC(=S)NC(=O)Cc3ccccc3)cc(n2)C#N)c(Cl)cc(c1)C(F)(F)F,2,0,-70.62128448,-29.83268356,-0.32332,-0.022,-8.797989848,-0.5986508,-4.698320324,8.199339048,1.346097151,0.742888431,2.503993028,1.689009873,1.852433075,13.40293599,14.37151032,-2736.571576,-2736.254415,-2736.601447,8.630394835,0.812831729,3.908781553,4.721613282,2.851736748,0.350663504
YEJQUZ_spec_0_BA_2H,N(C(=O)NC(C)(C)C)c1nc2nc(C)cc(C)c2cc1,2,0,23.97550774,-33.27647018,-0.30362,-0.01064,-8.261925268,-0.289529296,-4.275727282,7.972395972,1.146571486,0.872165419,3.040057608,1.64913853,1.82683303,13.36306465,14.34591028,-877.983233,-877.685379,-877.999004,8.105024336,0.429150989,3.837936673,4.267087663,2.372112761,0.42156512
YEKHII_spec_0_BA_2H,O=C(Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)C(=O)O,2,0,-33.14057541,-119.8240509,-0.30813,-0.00478,-8.384648682,-0.130070492,-4.257359587,8.25457819,1.097882305,0.910844446,2.917334194,1.57545764,1.738574329,13.28938375,14.25765157,-1064.580959,-1064.276576,-1064.586479,8.282687566,0.150206928,4.066240319,4.216447247,2.186101409,0.457435321
YEKPAH_spec_0_BA_2H,S=C(N[C@H]1[C@H](N(C)C)CCCC1)N[C@H]1[C@H](Oc2ccc(cc2NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(F)(F)F)Cc2c1cccc2,2,0,29.28917694,98.50604248,-0.30054,0.0106,-8.178114156,0.28844084,-3.944836658,8.466554996,0.919012294,1.088124725,3.12386872,1.947735199,2.032844397,13.66166131,14.55192164,-3037.450309,-3037.159863,-3037.431766,7.903442284,-0.50458099,4.204011637,3.699430647,1.627705665,0.614361688
YEKQEM_spec_0_BA_2H,S=C(N[C@H]1[C@H](Oc2c(NC(=O)Nc3cc(cc(C(F)(F)F)c3)C(F)(F)F)cc(C(F)(F)F)cc2)Cc2c1cccc2)N[C@@H]1[C@@H](N(C)C)CCCC1,2,0,29.2767334,98.51430511,-0.30271,0.00886,-8.237162894,0.241093004,-3.998034945,8.478255898,0.942663421,1.06082402,3.064819982,1.949081347,2.025100531,13.66300746,14.54417778,-3037.449952,-3037.157759,-3037.451627,7.9509806,0.045579095,3.952700753,3.998279848,2.02219226,0.494512821
YELFUQ_spec_0_BA_PA,COc1c2c(c3c(SC)ccc(OC)c3OP(O2)(N[C@@H](C)c4ccccc4)=S)c(SC)cc1,3,0,-18.51796722,57.38590622,-0.27713,0.02138,-7.541095282,0.581779732,-3.479657775,8.122875014,0.745303739,1.34173485,3.760887594,1.788091838,1.991585144,13.50201795,14.51066239,-2821.954429,-2821.684353,-2821.944944,7.349146066,-0.258100129,3.803623098,3.545522969,1.652468291,0.605155334
YEPKEK_spec_1_LA,C=C[C@@H]1[C@H]2CC[N@@+]([C@@H]([C@H](c(cc(C)n3)c4c3ccc(OC)c4)OC)C2)(CC(CCC/C=C/C(C5CCCCC5)=O)=O)C1,5,1,61.27919006,111.5960846,-0.3709,-0.09831,-10.09270826,-2.675152734,-6.383930497,7.417555526,2.747169768,0.364010995,1.209274616,2.121349931,1.980905466,13.83527605,14.49998271,-1811.588777,-1811.226233,-1811.695971,9.865329802,2.916898812,3.474215495,6.391114307,5.878498634,0.170111463
YEQHAD_spec_0_LB,[O-][n+]1cccc(c1[C@@H]([C@@H](O)C(=O)OCC)O)OC,6,0,21.65654755,-81.39274597,-0.3125,0.00287,-8.5035625,0.078096718,-4.212732891,8.581659218,1.0340144,0.96710452,2.798420376,1.56595625,2.028883329,13.27988236,14.54796057,-934.30015,-933.991321,-934.300043,8.403669451,-0.00291162,4.203290535,4.200378915,2.098734656,0.476477575
YEQHUX_spec_0_LB,c1(cccc[n+]1[O-])[C@@H](NC(=O)OCc1ccccc1)[C@H](O)C(=O)OCC,6,0,-24.07130432,-15.09489918,-0.29748,0.01455,-8.094847272,0.39592587,-3.849460701,8.490773142,0.872614745,1.145981093,3.207135604,1.689022883,1.904544077,13.402949,14.42362132,-1258.85962,-1258.523274,-1258.8473,9.152445544,-0.335244448,4.743844996,4.408600548,2.048523804,0.488156397
YETPIX_spec_0_BB,CC(C)c1c(N=P(c2ccccc2)(c3ccccc3)c4cc5ccccc5c6ccccc46)c(C(C)C)ccc1,4,0,25.09851646,121.7312775,-0.26172,-0.00243,-7.121767608,-0.066123702,-3.593945655,7.055643906,0.915327187,1.092505516,4.180215268,1.902089246,2.083476638,13.61601536,14.60255388,-1865.909485,-1865.665017,-1865.92516,6.652316535,0.426538695,3.11288892,3.539427615,2.012206051,0.496966998
YEWQOJ_spec_0_BA_1H,c1(c(O)c2c(-c3c([C@H]2c2ccccc2)cccc3)c2ccccc12)c1c2c(c3-c4c([C@@H](c5ccccc5)c3c1O)cccc4)cccc2,1,0,19.72766495,137.3219452,-0.26784,-0.00825,-7.288301376,-0.22449405,-3.756397713,7.063807326,0.998790251,1.001211215,4.0136815,1.913925493,1.993373505,13.62785161,14.51245075,-1921.494748,-1921.23834,-1921.512992,6.977220651,0.496444782,3.240387935,3.736832717,2.154667748,0.464108678
YEXLEV_spec_0_LB_E,[C@@H]1([C@H]2C(=O)N(C(=O)[C@H]2[C@H](C=C)N1)C)c1cccnc1,8,0,-15.0600071,-38.54707718,-0.32827,0.02869,-8.932686278,0.780695066,-4.075995606,9.713381344,0.855198596,1.169319038,2.369296598,1.566666183,1.698712601,13.2805923,14.21778985,-857.269657,-856.94444,-857.24336,8.849609874,-0.715578186,4.78259403,4.067015844,1.729251717,0.57828481
YEXSAW_spec_1_LB_C,O=S(O)(c1ccccc1N2[C]N(c3c(C)cc(C)cc3C)[C@@H](c4ccccc4)[C@@H]2c5ccccc5)=O,7,0,-16.96846581,88.96442413,-0.3068,0.01421,-8.34845752,0.386673994,-3.980891763,8.735131514,0.907112801,1.10239873,2.953525356,1.832289013,1.911930702,13.54621513,14.43100795,-1893.501347,-1893.18657,-1893.50094,8.565522858,-0.01107504,4.288298949,4.277223909,2.133088736,0.468803751
YEYNUM_spec_0_BA_2H,Brc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,2,0,-44.47971344,-138.490448,-0.30126,0.00197,-8.197706364,0.053606458,-4.072049953,8.251312822,1.004785007,0.99523778,3.104276512,1.506991897,2.509621509,13.22091801,15.02869875,-6157.552267,-6157.255424,-6157.558393,8.07751361,0.166697036,3.955408287,4.122105323,2.147913826,0.465568026
YEYQUP_spec_0_BA_2H,N(c1c(C)cccc1)C(=S)Nc1ccccc1C,2,0,-26.4072876,-48.19369888,-0.28761,0.02147,-7.826270754,0.584228758,-3.621020998,8.410499512,0.779489556,1.282890825,3.475712122,1.567233613,2.60990185,13.28115973,15.1289791,-1088.971696,-1088.686677,-1088.955839,7.755766017,-0.43149117,4.093628593,3.662137423,1.638063909,0.610476792
YEZGOC_spec_0_LB_E,[C@]123c4c(ccc(c4OC)OC)CC[C@]1([C@H](CC2)C(=O)OC)NC(=O)C3,8,0,16.26650238,37.5616188,-0.2919,0.05119,-7.94300766,1.392951566,-3.275028047,9.335959226,0.57443528,1.740840151,3.358975216,1.701242085,1.847739953,13.4151682,14.3668172,-1168.841681,-1168.556329,-1168.798543,7.764827413,-1.173845373,4.469336393,3.29549102,1.214974675,0.823062423
YEZHAP_spec_0_LB_E,C1(=O)N[C@@]23[C@](CC[C@H]2C(=O)OC)(C1)c1c(c(OC)ccc1CC3)OC,8,0,16.2543087,37.63349152,-0.294,0.04938,-8.0001516,1.343698932,-3.328226334,9.343850532,0.592747631,1.68705862,3.301831276,1.70201321,1.844915598,13.41593932,14.36399284,-1168.842441,-1168.555069,-1168.80104,7.819794441,-1.126579171,4.473186806,3.346607635,1.251879605,0.798798859
YIBZOZ_spec_0_BA_2H,N(c1cccc(O)c1)C(=S)NC(=O)c1ccccc1,2,0,-38.30010223,-118.7264557,-0.29171,-0.01584,-7.937837494,-0.431028576,-4.184433035,7.506808918,1.166239877,0.857456531,3.364145382,1.554328418,1.887225255,13.26825453,14.4063025,-1198.925378,-1198.636795,-1198.946052,7.852747446,0.562568484,3.645089481,4.207657965,2.428525505,0.411772492
YICMAZ_spec_0_BA_2H,Clc1cc([N+]([O-])=O)ccc1NC(NC(CCCCCCC)=O)=S,2,0,47.28922272,-46.3402977,-0.31869,-0.04086,-8.672001066,-1.111857804,-4.891929435,7.560143262,1.582706357,0.631829142,2.62998181,1.689920555,2.000110769,13.40384667,14.51918801,-1831.987335,-1831.672186,-1832.028912,8.575645499,1.131368378,3.72213856,4.853506938,3.16438107,0.316017565
YIFGIE_spec_0_BA_2H,S=C(Nc1cc(C)cc(C)c1)Nc1ccccc1,2,0,-26.86795616,-49.86288452,-0.28797,0.01435,-7.836066858,0.39048359,-3.722791634,8.226550448,0.842344409,1.187162863,3.465916018,1.573117345,1.954765969,13.28704346,14.47384322,-1088.969989,-1088.687055,-1088.961656,7.699030248,-0.226752596,3.962891422,3.736138826,1.761180391,0.567801007
YIFMOQ_spec_0_BA_2H,S=C(N[C@H]1[C@@H](CCCC1)N1C(=O)c2c3c(cccc3ccc2)C1=O)Nc1ccccc1,2,0,-25.14123344,67.35793304,-0.27978,-0.0426,-7.613205492,-1.15920564,-4.386205566,6.453999852,1.490455509,0.670935827,3.688777384,1.787465316,3.316149351,13.50139143,15.8352266,-1679.550251,-1679.272037,-1679.598746,7.57059244,1.319616843,3.125487798,4.445104641,3.160939435,0.316361645
YIFVIT_spec_0_BA_2H,Fc1cc(NC(=O)NC(=O)c2c(cccc2Cl)Cl)c(Cl)c(F)c1,2,0,-58.33516312,-135.8832397,-0.31852,0.00636,-8.667375128,0.173064504,-4.247155312,8.840439632,1.020216697,0.980183919,2.634607748,1.530348085,1.669423,13.2442742,14.18850025,-2378.072221,-2377.756532,-2378.071048,8.590339655,-0.031918972,4.311129313,4.279210341,2.123763846,0.470862145
YIHKAB_spec_0_BA_1H,O1C(O[C@H]([C@@H]1[C@](O)(c1ccccc1)C)[C@](O)(c1ccccc1)C)(C)C,1,0,9.756772041,39.88678741,-0.31409,0.04102,-8.546828626,1.116211628,-3.715308499,9.663040254,0.714242975,1.400083773,2.75515425,1.726967986,1.842302909,13.4408941,14.36138016,-1116.860827,-1116.551239,-1116.824388,8.424322903,-0.991556205,4.707939554,3.716383349,1.466831195,0.681741705
YIHRUC_spec_0_BA_2H,S(=O)(=O)(NC(=O)NC(=O)CCl)c1ccc(C)cc1,2,0,15.42301083,-118.1300888,-0.34386,0.01002,-9.356912004,0.272658228,-4.542126888,9.629570232,1.071227281,0.933508713,1.945070872,1.518813449,1.620712134,13.23273956,14.13978938,-1656.58183,-1656.232027,-1656.57432,9.518629354,-0.204357614,4.861493484,4.65713587,2.230684314,0.448292927
YIJVIX_spec_1_BA_1H,c1(ccc2ccccc2c1c1c2ccccc2cc(c1O)/C=N/O)O,1,0,-78.29258728,8.46469593,-0.27463,-0.00459,-7.473066782,-0.124900326,-3.798983554,7.348166456,0.982032466,1.018296273,3.828916094,1.644397683,1.787765224,13.3583238,14.30684247,-1089.688624,-1089.421937,-1089.699972,7.256926632,0.308794967,3.474065832,3.7828608,2.05955162,0.485542576
YINCAB_spec_0_BA_2H,[C@H](C(=O)OC)(Cc1ccccc1)NC(=O)Nc1ccccn1,2,0,-19.36601448,-34.00235748,-0.30976,0.02351,-8.429003264,0.639740014,-3.894631625,9.068743278,0.836287622,1.195760853,2.872979612,1.628024185,1.831080583,13.3419503,14.35015783,-1009.963477,-1009.655847,-1009.941988,8.371042982,-0.584745775,4.477894378,3.893148604,1.692380924,0.590883521
YINFOS_spec_0_BA_2H,c1(ccccn1)NC(=O)N[C@H](C)C(=O)OC,2,0,13.94964123,-107.6492462,-0.31296,0.02023,-8.516079744,0.550486622,-3.982796561,9.066566366,0.874789187,1.143132556,2.785903132,1.513995197,1.740664354,13.22792131,14.2597416,-778.912547,-778.600069,-778.89259,8.502963849,-0.54305791,4.52301088,3.97995297,1.751048811,0.571086308
YIPNUG_spec_0_LB_E,O=C(O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1)[C@H]1C[C@H](N[C@H]1c1cc2ccccc2cc1)C(=O)OC,8,0,45.91684723,89.67190552,-0.29305,0.01226,-7.97430077,0.333611764,-3.820344503,8.307912534,0.878381426,1.138457588,3.327682106,1.847423862,1.963605326,13.56134998,14.48268257,-1405.747274,-1405.460325,-1405.741434,7.808284019,-0.158914576,3.983599297,3.824684721,1.836054799,0.544646053
YIPTUP_spec_2_BA_2H,O=C(Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1,2,0,-58.39599228,-31.09094048,-0.27966,0.02746,-7.609940124,0.747225044,-3.43135754,8.357165168,0.704438307,1.419570727,3.692042752,1.668131966,1.797425629,13.38205808,14.31650288,-2061.737647,-2061.46322,-2061.713251,7.467542868,-0.663849314,4.065696091,3.401846777,1.42319559,0.702644111
YIRGEL_spec_0_LB_E,N1C(=O)[C@H](C[C@H]1C(=O)OC(C)(C)C)C,8,0,48.50881577,-33.92255783,-0.33328,0.06462,-9.069015392,1.758400668,-3.655307362,10.82741606,0.617011106,1.620716371,2.232967484,1.525870114,1.808469354,13.23979623,14.3275466,-671.827883,-671.48448,-671.76479,9.344476394,-1.71684886,5.530662627,3.813813767,1.314957757,0.760480703
YIRPEV_spec_0_BA_2H,S=C(Nc1c(cccc1C)C)NC(=O)c1c(nn(c1Cl)c1ccccc1)C,2,0,-53.73077774,-32.97291183,-0.29473,-0.00479,-8.020015922,-0.130342606,-4.075179264,7.889673316,1.05245714,0.950157457,3.281966954,1.699162433,1.904900538,13.41308855,14.42397778,-1926.272929,-1925.962059,-1926.286613,8.459207918,0.372360798,4.04342356,4.415784358,2.411218019,0.414728155
YITFEN_spec_1_BA_2H,s1c(n2ncnc2)c(nc1NC(=O)Nc1c(cc(Cl)cc1)Cl)c1ccc(c(c1Cl)Cl)Cl,2,0,-68.94685364,-92.6780777,-0.30206,-0.00628,-8.219475484,-0.170887592,-4.195181538,8.048587892,1.093331425,0.914635743,3.082507392,1.642114688,1.744604096,13.3560408,14.26368134,-3794.358518,-3794.0657,-3794.373207,7.967987725,0.399708255,3.784139735,4.18384799,2.312888163,0.432359859
YIWDUG_spec_0_LB_E,FC(F)([C@@H]1[C@@]2(C(=O)N(c3cc(ccc23)F)C(=O)OC(C)(C)C)[C@@]2(C(=O)N(c3c2cccc3)C)N[C@H]1C(F)(F)F)F,8,0,-29.67864227,89.39710999,-0.30267,0.00745,-8.236074438,0.20272493,-4.016674754,8.438799368,0.955922482,1.046109929,3.065908438,1.814490019,1.930252656,13.52841613,14.4493299,-2168.357618,-2168.063642,-2168.35924,7.999498526,0.044136891,3.977680818,4.021817708,2.033222174,0.491830166
YIWGIX_spec_0_LB_E,Clc1c2c(NC(=O)[C@]32C(N[C@H](C(F)(F)F)[C@@H]3C(F)(F)F)(C(=O)OCC)C(=O)OCC)ccc1,8,0,-39.95349121,6.989251137,-0.31651,0.01068,-8.612680214,0.290617752,-4.161031231,8.903297966,0.972346482,1.028439984,2.689302662,1.728207944,1.924196235,13.44213406,14.44327348,-2279.395817,-2279.070852,-2279.392861,8.842752601,-0.080436898,4.46159475,4.381157851,2.151085564,0.464881554
YOCROY_spec_0_BA_2H,S=C(NC(=O)c1occc1)Nc1cc(C#N)ccc1,2,0,10.39366341,-139.905838,-0.31152,-0.02917,-8.476895328,-0.793756538,-4.635325933,7.68313879,1.398272704,0.715168076,2.825087548,1.536848162,2.756595429,13.25077428,15.27567267,-1213.720047,-1213.40775,-1213.753684,8.498038586,0.915309862,3.791364362,4.706674224,2.921478937,0.342292387
YOCVOC_spec_0_BA_2H,ClC1=NC(NC(NS(=O)(c2ccccc2C(OCC)=O)=O)=O)=NC(OC)=C1,2,0,-35.57588196,-82.06337738,-0.33375,0.00589,-9.08180475,0.160275146,-4.460764802,9.242079896,1.076512151,0.928925883,2.220178126,1.662447867,1.791978828,13.37637398,14.31105607,-2109.504503,-2109.175832,-2109.504342,8.943598049,-0.004381035,4.473989542,4.469608507,2.232615881,0.447905082
YOFMUC_spec_0_LB_E,FC1([C@H](CN[C@@H]1CO)n1c(=O)[nH]c(=O)cc1)F,8,0,22.27568245,-92.13951874,-0.32788,0.01215,-8.922073832,0.33061851,-4.295727661,9.252692342,0.997184141,1.00282381,2.379909044,1.504118333,1.663774432,13.21804445,14.18285168,-939.309977,-938.981522,-939.297638,8.937720387,-0.335761465,4.636740926,4.300979461,1.994765787,0.501311987
YOFXEX_spec_0_LB,Fc1c(c(c(c(c1F)C#Cc1cc[n+]([O-])cc1)F)F)Br,6,0,2.382344246,-150.8016663,-0.29401,-0.04304,-8.000423714,-1.171178656,-4.585801185,6.829245058,1.539670368,0.64948967,3.301559162,1.500141244,2.077931144,13.21406736,14.59700839,-3601.26163,-3600.973727,-3601.309497,7.834243694,1.302528084,3.265857805,4.568385889,3.195201824,0.312969276
YOGNUF_spec_2_LB_C,[C@]12([C@@]3(CC[C@H](C1)C3(C)C)C)OCC1=NN([C]N1C2)c1c(cc(C)cc1C)C,7,0,40.12609482,70.33098602,-0.43246,-0.1122,-11.76784204,-3.05311908,-7.410480562,8.714722964,3.150715312,0.317388244,-0.465859168,2.256384929,1.763427189,13.97031104,14.28250443,-1135.0403,-1134.613659,-1135.162558,11.60949891,3.326811341,4.141343783,7.468155124,6.733725076,0.148506211
YOGSIY_spec_0_BA_1H,N1(Cc2c(O)c(c3c(c2)cccc3)c2c3ccccc3cc(c2O)C=O)CCOCC1,1,0,-23.10883904,49.85974884,-0.27304,-0.02184,-7.429800656,-0.594296976,-4.012048816,6.83550368,1.177421332,0.849313642,3.87218222,1.773441755,1.905680106,13.48736787,14.42475735,-1360.329838,-1360.066581,-1360.357769,7.16359153,0.760041613,3.201774958,3.961816572,2.451138939,0.407973609
YOGYOK_spec_0_LB,Ic1c(c2[n+](ccc3ccccc23)[O-])c2c(cc1)cccc2,6,0,-67.87685394,-70.01084137,-0.28468,-0.00828,-7.746541352,-0.225310392,-3.985925872,7.52123096,1.056183831,0.946804875,3.555441524,1.582920243,2.396726776,13.29684636,14.91580402,-1158.969118,-1158.696056,-1158.984148,7.430399307,0.408987342,3.510705982,3.919693324,2.188163269,0.457004289
YOJDUY_spec_0_LB_E,O=C(N)[C@@H]1NCCC1,8,0,43.06845856,-109.4934998,-0.31964,0.08375,-8.697851896,2.27895475,-3.209448573,10.97680665,0.469196574,2.13130286,2.60413098,1.329930288,1.625819248,13.0438564,14.14489649,-381.326231,-380.997384,-381.24491,8.948387256,-2.212858259,5.580622758,3.367764498,1.016180291,0.984077342
YOJJEP_spec_0_BA_2H,O=C(Nc1sc(c2ccccc2F)nn1)N/C=C/c3ccccc3,2,0,-58.79909134,-73.61539459,-0.28414,-0.00494,-7.731847196,-0.134424316,-3.933135756,7.59742288,1.01807923,0.982241824,3.57013568,1.616100738,1.779194369,13.33002685,14.29827161,-1447.938512,-1447.658763,-1447.948092,7.612361939,0.260685212,3.675838363,3.936523575,2.107848105,0.474417486
YONVIG_spec_1_BA_1H,[C@@H]1([C@H](C(c2ccccc2)(O)c2ccccc2)O[C@@](O1)(C)c1ccccc1)C(c1ccccc1)(c1ccccc1)O,1,0,15.23590088,115.1613007,-0.31363,0.03782,-8.534311382,1.029135148,-3.752588117,9.56344653,0.73623654,1.358259126,2.767671494,1.871838938,1.930106769,13.58576505,14.44918402,-1692.047952,-1691.742193,-1692.014107,8.320130453,-0.920969833,4.620550143,3.69958031,1.481089269,0.675178749
YOTCAN_spec_0_LB_E,O(C(=O)[C@@H]1N[C@@H](C([C@H]1c1c(cccc1)Br)(C(=O)OCC)C(=O)OCC)c1ccccc1)C,8,0,-10.98026466,71.81712341,-0.31783,0.03306,-8.648599262,0.899608884,-3.874495189,9.548208146,0.786101054,1.272101081,2.653383614,1.785257494,1.881669166,13.49918361,14.40074641,-4010.645386,-4010.335084,-4010.620865,8.443751843,-0.667250739,4.555501291,3.888250552,1.659366488,0.602639626
YOVWUE_spec_0_LB_E,C\1(=C(\C)/O)/C(=O)N[C@@]2([C@]1(C(=O)c1c2cccc1)O)O,8,0,-13.89369774,-111.8812637,-0.31731,-0.02009,-8.634449334,-0.546677026,-4.59056318,8.087772308,1.302785829,0.767585874,2.667533542,1.54974447,1.694361376,13.26367058,14.21343862,-932.961485,-932.648222,-932.984881,8.524324798,0.636637914,3.943843442,4.580481356,2.659944514,0.375947692
YOWRAF_spec_0_BA_2H,O=C(NCN(C)[N+]([O-])=O)NCN(C)[N+]([O-])=O,2,0,35.02232742,-103.9315796,-0.35991,0.00858,-9.793654974,0.233473812,-4.780090581,10.02712879,1.139372319,0.877676228,1.508327902,1.497683314,1.542771336,13.21160943,14.06184858,-902.273519,-901.913195,-902.259733,9.804920494,-0.37513636,5.090028427,4.714892067,2.183701675,0.45793801
YOXDEX_spec_0_LB_E,c12ccccc1c(=O)c1cc(ccc1s2)[C@@H]1N[C@H](C(=O)N1C)Cc1ccccc1,8,0,-49.05750656,25.71846581,-0.29726,-0.02404,-8.088860764,-0.654162056,-4.37151141,7.434698708,1.285197475,0.778090542,3.213122112,1.735512259,1.949764381,13.44943837,14.46884163,-1584.81811,-1584.525703,-1584.848326,7.95680384,0.822219662,3.567292089,4.389511751,2.700621779,0.370285098
YOXDIB_spec_0_LB_E,c12ccccc1c(=O)c1cc(ccc1s2)[C@H]1N(C(=O)[C@H](C(C)(C)C)N1)C,8,0,7.694792271,22.06467247,-0.29632,-0.02059,-8.063282048,-0.560282726,-4.311782387,7.502999322,1.238935695,0.807144394,3.238700828,1.726822015,1.970378531,13.44074813,14.48945578,-1471.720191,-1471.428961,-1471.746859,7.924776022,0.725673615,3.599551204,4.325224819,2.59859753,0.384822963
YUBDAD_spec_1_LB_C,Brc1cc2[C@@H]3[C@H](Cc2cc1)OCC1=NN([C]N31)c1c(Cl)cc(cc1Cl)Cl,7,0,-69.50150299,-68.15319061,-0.42101,-0.1292,-11.45627151,-3.51571288,-7.485992197,7.940558634,3.52872397,0.283388559,-0.154288638,2.308735977,1.575385235,14.02266209,14.09446248,-4887.240433,-4886.821427,-4887.380486,11.40173987,3.811038204,3.795350832,7.606389036,7.622108829,0.131197287
YUBYAX_spec_0_BA_1H,[Si](C#Cc1c2ccc(O)c(c3c(O)ccc4c(c5ccccc5c(c34)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)c2c(c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C,1,0,83.50325012,130.8752747,-0.24902,-0.03628,-6.776182828,-0.987229592,-3.88170621,5.788953236,1.301413441,0.768395322,4.525800048,2.258303861,2.30595463,13.97222998,14.82503188,-4111.302953,-4111.067843,-4111.351202,6.397672254,1.312922839,2.542374708,3.855297546,2.923117337,0.342100533
YUGBOS_spec_1_BB,Cc1cc(P(c2ccccc2)(c3ccccc3)=Nc4ccccc4)c(c5c1)[nH]c6c5cc(C)cc6P(c7ccccc7)(c8ccccc8)=Nc9ccccc9,4,0,26.78632545,131.3780975,-0.2511,0.00307,-6.83278254,0.083538998,-3.374621771,6.916321538,0.823275207,1.214660652,4.469200336,1.997461629,2.29781039,13.71138774,14.81688764,-2777.079471,-2776.845692,-2777.089001,6.361453881,0.259324642,3.051064619,3.310389261,1.795877575,0.55683083
YUHKOE_spec_0_BA_2H,O=C(NC(=S)Nc1c(NC(=S)NC(=O)c2c(cc(C)cc2C)C)cccc1)c1c(cc(cc1C)C)C,2,0,-4.853391647,56.29094696,-0.29414,-0.00282,-8.003961196,-0.076736148,-4.040348672,7.927225048,1.029642611,0.971210777,3.29802168,1.846164012,2.04705373,13.56009013,14.56613098,-2251.059584,-2250.77316,-2251.072488,7.793998034,0.351135906,3.721431064,4.07256697,2.228417165,0.448749012
YUHKUK_spec_0_BA_2H,N(C(=S)Nc1ccc(NC(=S)NC(=O)c2c(C)cc(cc2C)C)cc1)C(=O)c1c(C)cc(cc1C)C,2,0,-13.03197479,50.09501266,-0.27966,-0.01137,-7.609940124,-0.309393618,-3.959666871,7.300546506,1.073821098,0.931253821,3.692042752,1.848211222,1.953429581,13.56213734,14.47250683,-2251.051222,-2250.780348,-2251.068733,7.370860764,0.476498825,3.447180969,3.923679794,2.23302218,0.447823586
YUHLUL_spec_0_BA_2H,N(C(=S)NCCNC(=S)NC(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12,2,0,-30.87721634,63.30070496,-0.30079,-0.02059,-8.184917006,-0.560282726,-4.372599866,7.62463428,1.253806339,0.797571338,3.11706587,1.777962843,1.848507958,13.49188896,14.3675852,-2170.011908,-2169.708279,-2170.038238,8.262170171,0.716476162,3.772847004,4.489323166,2.670930264,0.374401389
YUHPEZ_spec_0_LB_E,O=C1N(c2c(cccc2C)[C@]21N[C@H](C(F)(F)F)[C@@H](c1ccccc1)[C@]12CN(Cc2ccccc2)C(=O)C1=O)Cc1ccccc1,8,0,20.41989708,113.6224594,-0.3062,-0.01009,-8.33213068,-0.274563026,-4.303346853,8.057567654,1.149155361,0.870204355,2.969852196,1.896515262,1.974276047,13.61044138,14.49335329,-2079.52999,-2079.236469,-2079.551615,7.987117339,0.588446525,3.699335407,4.287781932,2.484915785,0.402428125
YUMFIY_spec_0_LB_E,[P@@]1(=O)(Oc2c([C@H]3N[C@@]4(C[C@@H]13)C(=O)Nc1c4cccc1)cccc2)OCC,8,0,-39.22907257,-2.352444649,-0.29791,0.03214,-8.106548174,0.874574396,-3.615986889,8.98112257,0.727935794,1.373747531,3.195434702,1.675410997,1.840010718,13.38933711,14.35908796,-1487.408294,-1487.114316,-1487.379247,7.999552949,-0.790409536,4.394981242,3.604571707,1.47815616,0.676518508
YUPYEO_spec_0_BA_2H,Clc1c(C(=O)NC(=S)NCc2ccccc2)cccc1,2,0,-53.2442131,-82.89269257,-0.29786,-0.00613,-8.105187604,-0.166805882,-4.135996743,7.938381722,1.077453167,0.928114586,3.196795272,1.567907196,3.072601118,13.28183331,15.59167836,-1622.615351,-1622.316392,-1622.626388,8.135092933,0.300332222,3.917380355,4.217712577,2.270535124,0.44042481
YURFUO_spec_0_BA_2H,O=C(Nc1c2c(ccc1)CC[C@@H](N2)C)NCc1ccc(cc1)Br,2,0,-11.65576363,-10.40788174,-0.2678,0.03657,-7.28721292,0.995120898,-3.146046011,8.282333818,0.597513075,1.673603543,4.014769956,1.653343581,2.041564065,13.3672697,14.56064131,-3511.739809,-3511.479543,-3511.70903,7.082202232,-0.837539681,3.959870957,3.122331276,1.230968471,0.812368491
YUSGEZ_spec_1_BA_1H,O=C1N[C@@H]([N@@]2[C@H]1CCC2)c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)[C@@H]1[N@]2CCC[C@H]2C(=O)N1,1,0,3.037039995,87.20002747,-0.29652,0.00105,-8.068724328,0.02857197,-4.020076179,8.097296298,0.997926462,1.002077847,3.233258548,1.867044412,1.944985772,13.58097053,14.46406302,-1757.514091,-1757.22687,-1757.516472,7.815685519,0.064790343,3.875447588,3.940237931,2.003055725,0.499237234
YUSQIO_spec_0_BA_2H,O=C(Nc1cc(O)c(cc1)C(=O)O)NCCCC,2,0,30.0988903,-57.90986252,-0.30246,0.0088,-8.230360044,0.23946032,-3.995449862,8.469820364,0.942382419,1.06114034,3.071622832,1.575334858,1.832326519,13.28926097,14.35140376,-877.442206,-877.142789,-877.435196,8.147555754,-0.190751914,4.169153834,3.97840192,1.898188753,0.526817999
YUSQOU_spec_0_BA_2H,CCCNC(=O)Nc1cc(O)c(cc1)C(=O)O,2,0,8.23538208,-96.30386353,-0.30173,0.00826,-8.210495722,0.224766164,-3.992864779,8.435261886,0.945019216,1.058179541,3.091487154,1.540161267,1.803690062,13.25408738,14.32276731,-838.125284,-837.826437,-838.118814,8.132045256,-0.176057758,4.154051507,3.977993749,1.904698851,0.52501738
YUVJEG_spec_2_LB_C,C1=C(C=C(c2ccccc2)N2[C]N3C(=CC(=CC3=C12)C(C)(C)C)c1ccccc1)C(C)(C)C,7,0,10.01949215,79.83392334,-0.37608,-0.11362,-10.23366331,-3.091759268,-6.66271129,7.141904044,3.107835212,0.321767382,1.068319564,1.952977006,1.856457334,13.66690312,14.37553458,-1310.526214,-1310.164032,-1310.650553,9.855479275,3.383438265,3.236020505,6.61945877,6.770234356,0.147705374
YUVQIR_spec_2_LB_C,c1(c(cc(cc1C)C)C)N1C(=C(c2cc(c3ccccc3)sc2C)N([C]1)c1c(cc(cc1C)C)C)c1cc(c2ccccc2)sc1C,7,0,27.09708595,125.7713013,-0.36658,-0.0844,-9.975155012,-2.29664216,-6.135898586,7.678512852,2.451597867,0.407897239,1.326827864,2.120420642,1.967217154,13.83434676,14.4862944,-2569.077097,-2568.718504,-2569.18166,9.75781756,2.845305618,3.456255971,6.301561589,5.744609021,0.174076251
YUXTAN_spec_1_LB_C,C1=C(C=CN2C1=C1N([C]2)C=CC(=C1)C(C)(C)C)C(C)(C)C,7,0,29.80056,25.15010643,-0.39747,-0.12523,-10.81571516,-3.407683622,-7.11169939,7.408031536,3.413610483,0.292944964,0.486267718,1.892317927,1.683989319,13.60624404,14.20306656,-848.406733,-848.017654,-848.537664,10.5873843,3.562815813,3.512284244,7.075100057,7.125995128,0.140331278
YUYSAM_spec_0_BA_2H,c1(ccccc1)NC(=O)NC#N,2,0,29.77487755,-131.4053497,-0.31792,0.03096,-8.651048288,0.842464944,-3.904291672,9.493513232,0.802837321,1.245582354,2.650934588,1.351199575,1.562670417,13.06512569,14.08174766,-548.55459,-548.23629,-548.515169,8.66138862,-1.072700599,4.86704461,3.79434401,1.479033749,0.676117094
YUZHUW_spec_0_BA_2H,C/C(C)=N\OC1=NC(N(C)C)=NC(NC(NS(=O)(c2c(Cl)cccc2)=O)=O)=N1,2,0,-14.61262703,-59.63510132,-0.32181,0.01386,-8.756900634,0.377150004,-4.189875315,9.134050638,0.960967694,1.040617709,2.545082242,1.695782269,1.953148469,13.40970838,14.47222571,-2125.072122,-2124.759016,-2125.063781,8.520052608,-0.226970287,4.373511448,4.14654116,1.965674927,0.508731116
ZAJPEI_spec_0_BA_2H,S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)NC1CCCCC1,2,0,12.52260494,15.43410778,-0.29454,-0.00247,-8.014845756,-0.067212158,-4.041028957,7.947633598,1.027344481,0.973383338,3.28713712,1.714339805,3.066740895,13.42826592,15.58581814,-1470.93751,-1470.64338,-1470.947928,8.003689082,0.283488365,3.860100359,4.143588723,2.223948332,0.449650734
ZAJXAM_spec_0_BA_2H,S=C(NC(=O)c1ccc(cc1)C)Nc1cccc(c1)C,2,0,-32.02402115,-50.61581039,-0.2917,-0.01256,-7.93756538,-0.341775184,-4.139670282,7.595790196,1.128050512,0.886485126,3.364417496,1.610226106,3.244691464,13.32415222,15.76376871,-1202.332461,-1202.034116,-1202.351072,8.118385133,0.506431365,3.805976884,4.312408249,2.443113224,0.409313817
ZAMQIN_spec_0_BA_2H,S=C(NC1CCCCC1)Nc1ccccc1C,2,0,35.54951096,-26.08519554,-0.28361,0.04158,-7.717425154,1.131450012,-3.292987571,8.848875166,0.612720088,1.632066615,3.584557722,1.592384474,3.357355775,13.30631059,15.87643302,-1053.297562,-1053.014797,-1053.261168,7.694431521,-0.990331692,4.342381606,3.352049915,1.293787563,0.772924419
ZAMVAN_spec_0_BA_1H,O[C@@]1(c2c(-c3c([C@]1(O)C)ccc1c3cccc1)c1ccccc1cc2)C,1,0,-29.81353188,52.23232269,-0.27519,-0.00793,-7.488305166,-0.215786402,-3.852045784,7.272518764,1.020159398,0.980238973,3.81367771,1.701278043,1.851770215,13.41520416,14.37084746,-1077.098,-1076.830968,-1077.113865,7.266314565,0.431708861,3.417302852,3.849011713,2.16762924,0.461333507
ZAPFIH_spec_0_LB_E,N1C([C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC)c1ccccc1)(C(=O)OCC)C(=O)OCC,8,0,-10.29631615,72.59153748,-0.31897,0.00547,-8.679620258,0.148846358,-4.26538695,8.828466616,1.030389909,0.970506398,2.622362618,1.802641842,1.920222358,13.51656796,14.4392996,-1550.358825,-1550.048344,-1550.359138,8.448622683,0.008517168,4.220052758,4.228569926,2.118552142,0.47202048
ZAQCUP_spec_0_LB_E,O=C(N)C[C@H]1C[C@@H](C[C@H]2NC(=O)CC2)C[C@H](C1)C,8,0,54.29549408,9.84754467,-0.32639,0.0871,-8.881528846,2.37011294,-3.255707953,11.25164179,0.471026117,2.12302453,2.42045403,1.665716955,1.850625445,13.37964307,14.36970269,-808.029283,-807.697168,-807.945109,9.037314111,-2.290492384,5.663903247,3.373410864,1.004598804,0.995422248
ZAQLAG_spec_0_BA_2H,Clc1cc([N+]([O-])=O)ccc1NC(NC(c2ccc(c3ccccc3)cc2)=O)=S,2,0,-62.00388718,-28.85875893,-0.31725,-0.04295,-8.63281665,-1.16872963,-4.90077314,7.46408702,1.608875761,0.621552033,2.669166226,1.686349898,2.033206929,13.40027601,14.55228417,-2018.876454,-2018.565125,-2018.921933,8.471697951,1.23754726,3.617075345,4.854622605,3.257792331,0.306956337
ZAQSER_spec_0_BA_2H,c1(ccc(cc1)F)NC(=S)N[C@@]12C[C@@H]3C[C@@H](C[C@H](C1)C3)C2,2,0,67.38922882,23.8197937,-0.28515,0.02493,-7.75933071,0.678380202,-3.540475254,8.437710912,0.742794175,1.346267963,3.542652166,1.652239086,3.214581356,13.3661652,15.7336586,-1268.09497,-1267.811715,-1268.073459,7.707765107,-0.585344425,4.146554766,3.561210341,1.52924775,0.65391628
ZAQTUI_spec_0_BA_2H,ClCCCC(=O)NC(=S)Nc1c(Cl)cccc1,2,0,11.25480461,-101.3729477,-0.30369,-0.00237,-8.263830066,-0.064491018,-4.164160542,8.199339048,1.057416514,0.945701138,3.03815281,1.524279461,2.015772488,13.23820558,14.53484973,-1929.812028,-1929.510467,-1929.819787,8.205896995,0.211133253,3.997381871,4.208515124,2.215399994,0.451385755
ZARBID_spec_0_LB_E,N1[C@@]2(C(=O)O[C@@H]([C@@]1(c1ccccc1)[C@H]1[C@@H]2C(=O)N(C1=O)C)C)C,8,0,-26.41056252,3.166321039,-0.32996,0.03356,-8.978673544,0.913214584,-4.03272948,9.891888128,0.8220325,1.216496914,2.323309332,1.647470532,1.739472378,13.36139665,14.25854962,-1069.160495,-1068.834447,-1069.130415,8.872222547,-0.818518912,4.845370729,4.026851818,1.673301845,0.597620808
ZARBOL_spec_0_BA_2H,S=C(NC(C)=O)Nc1ccccc1[N+]([O-])=O,2,0,22.26842308,-126.5717087,-0.30926,-0.0342,-8.415397564,-0.93062988,-4.673013722,7.484767684,1.458766535,0.685510653,2.886585312,1.487687623,2.302420897,13.20161374,14.82149814,-1136.47534,-1136.166413,-1136.508876,8.406336168,0.91256151,3.746887329,4.659448839,2.897133217,0.345168801
ZARJUX_spec_0_LB_E,Ic1c([C@H]2N[C@@]([C@@H]3[C@H]2C(=O)O[C@H]3O[C@H]2[C@H](C(C)C)CC[C@H](C2)C)(C)C(=O)OC)cccc1,8,0,45.80599213,88.83195496,-0.3112,0.03306,-8.46818768,0.899608884,-3.784289398,9.367796564,0.76436578,1.308274162,2.833795196,1.840393336,1.936621997,13.55431945,14.45569924,-1701.938019,-1701.628977,-1701.912976,8.409465479,-0.68145509,4.545460285,3.864005194,1.642356902,0.608881053
ZARKAE_spec_0_LB_E,N1[C@](C)(C(=O)OC)[C@H]2[C@@H]([C@@H]1c1cc3ccccc3cc1)C(=O)N([C@@H]2OC(C)C)C(=O)C,8,0,-3.689168692,78.54115295,-0.29091,0.01403,-7.916068374,0.381775942,-3.767146216,8.297844316,0.855125143,1.16941948,3.385914502,1.793753834,1.927463164,13.50767995,14.44654041,-1417.177923,-1416.892017,-1417.169261,7.779902528,-0.235705147,4.007803838,3.772098691,1.775127864,0.563339701
ZAVCEH_spec_0_LB_E,O=C(OC)[C@@H]1N[C@@H]([C@@]2(CCC/C(=C\c3ccccc3)/C2=O)[C@H]1c1ccccc1)c1cc2ccccc2cc1,8,0,14.43688488,118.9014053,-0.28951,-0.00332,-7.877972414,-0.090341848,-3.984157131,7.787630566,1.019148758,0.981211027,3.424010462,1.861524788,1.954489454,13.5754509,14.4735667,-1594.778109,-1594.49621,-1594.792775,7.670866449,0.399082392,3.635892028,4.03497442,2.238930426,0.446641838
ZAZJUH_spec_0_BA_2H,N([C@@H](C)C1CCCCC1)C(=S)Nc1ccccc1,2,0,44.9601059,-2.886957645,-0.28435,0.03575,-7.73756159,0.97280755,-3.38237702,8.71036914,0.656715813,1.522728675,3.564421286,1.630126429,3.070688132,13.34405254,15.58976538,-1092.609325,-1092.326008,-1092.556478,7.709452214,-1.438040856,4.573746535,3.135705679,1.074901072,0.930318172
ZAZKAO_spec_0_BA_2H,N(C(=S)N[C@@H](C)c1ccc(Br)cc1)c1ccccc1,2,0,-26.85131836,-46.63261414,-0.29041,0.02219,-7.902462674,0.603820966,-3.649320854,8.50628364,0.782806174,1.277455434,3.399520202,1.568961402,2.865036972,13.28288752,15.38411422,-3662.582631,-3662.294621,-3662.550269,7.837155314,-0.880615327,4.35888532,3.478269994,1.387781653,0.720574449
ZAZKES_spec_0_BA_2H,N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=S)N[C@H](c1cc(Cl)ccc1)C,2,0,-65.70119476,-48.2048645,-0.30585,0.00456,-8.32260669,0.124083984,-4.099261353,8.446690674,0.994705755,1.005322424,2.979376186,1.643309463,2.706280434,13.35723558,15.22535768,-2222.779605,-2222.477272,-2222.780961,8.226904196,0.036898658,4.095002769,4.131901427,2.084566283,0.479716096
ZAZKOC_spec_0_LB_E,N1[C@@H](N(C)C(=O)[C@@H]1Cc1ccccc1)c1ccc(cc1)F,8,0,-17.29148865,4.206906319,-0.31747,0.0338,-8.638803158,0.91974532,-3.859528919,9.558548478,0.779195895,1.283374317,2.663179718,1.613120616,1.790881098,13.32704673,14.30995834,-942.684024,-942.368293,-942.65269,8.591482533,-0.852642008,4.722062271,3.869420263,1.585368036,0.630768363
ZEBVEJ_spec_0_BA_2H,S=C(Nc1c(cc(O)c(c1)C)C(C)C)NC(=O)c1c(F)cccc1,2,0,-14.56766224,-15.24927044,-0.27938,-0.01814,-7.602320932,-0.493614796,-4.047967864,7.108706136,1.152533493,0.867653744,3.699661944,1.67919505,1.843854141,13.39312116,14.36293139,-1455.451237,-1455.177816,-1455.474942,7.440168199,0.645046237,3.397560981,4.042607218,2.405059572,0.415790117
ZEBVIN_spec_0_BA_2H,Fc1cccc(c1C(=O)NC(=S)Nc1c(cc(O)c(c1)C)C(C)C)F,2,0,-15.12098503,-15.29313087,-0.28146,-0.00974,-7.658920644,-0.265039036,-3.96197984,7.393881608,1.061504977,0.942058701,3.643062232,1.673344074,1.830680077,13.38727019,14.34975732,-1554.699233,-1554.423601,-1554.714491,7.500332605,0.415191541,3.542570532,3.957762073,2.210807165,0.452323484
ZEBWAG_spec_0_BA_2H,O=C(NC(=S)Nc1c(cc(O)c(c1)C)C(C)C)c1ccccc1,2,0,-14.34900284,-15.8768301,-0.28872,-0.00914,-7.856475408,-0.248712196,-4.052593802,7.607763212,1.079391936,0.926447536,3.445507468,1.674564645,1.870015276,13.38849076,14.38909252,-1356.198924,-1355.914249,-1356.213427,7.746405295,0.394646934,3.67587918,4.070526115,2.253771416,0.44370072
ZECPOO_spec_0_BA_PA,c12c(c3ccccc3cc1-c1cc3ccccc3c(c1OP(=O)(O)O2)c1c2ccccc2ccc1c1ccccc1)c1c2ccccc2ccc1c1ccccc1,3,0,23.28880882,136.7097626,-0.27971,-0.00824,-7.611300694,-0.224221936,-3.917761315,7.387078758,1.038898746,0.962557712,3.690682182,1.975967326,2.030749507,13.68989344,14.54982675,-2643.895107,-2643.614294,-2643.91541,7.641314868,0.552473054,3.544420907,4.096893961,2.36774082,0.422343523
ZELCIF_spec_0_LB_E,[Si](O[C@@H]([C@]1(C[C@H](C(=O)OC)N[C@@H]1c1ccccc1)C(=O)OC)c1ccc(cc1)C)(c1ccccc1)(c1ccccc1)C(C)(C)C,8,0,35.99543381,118.5612946,-0.30005,0.03309,-8.16478057,0.900425226,-3.632177672,9.065205796,0.727656654,1.374274521,3.137202306,1.956769704,2.276038138,13.67069582,14.79511538,-2194.508631,-2194.21876,-2194.484864,7.887795729,-0.646733344,4.267264536,3.620531193,1.535907372,0.65108093
ZELKUW_spec_0_LB_E,N1[C@@H]([C@H]2[C@@H](C1=O)CC2)C,8,0,42.63859558,-98.76327515,-0.32719,0.08861,-8.903297966,2.411202154,-3.246047906,11.31450012,0.465633784,2.147610492,2.39868491,1.342040904,1.880622937,13.05596702,14.39970018,-403.367894,-403.033564,-403.277886,9.097587362,-2.449243691,5.773415527,3.324171835,0.956982772,1.044950891
ZENRUF_spec_0_LB_E,C(C)(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1C(=O)N[C@H]([C@H]1O)Cc1ccccc1,8,0,12.37213039,48.83618546,-0.32213,0.04715,-8.765608282,1.28301751,-3.741295386,10.04862579,0.696477879,1.43579578,2.536374594,1.798790486,1.858546901,13.5127166,14.37762415,-1343.1755,-1342.855902,-1343.13115,8.696709017,-1.20682559,4.951767304,3.744941714,1.416119496,0.706155097
ZEPSAR_spec_0_BA_2H,Clc1cc(c(NC(=O)Nc2ccccc2)cc1)Cl,2,0,-45.32778168,-135.6239014,-0.29611,0.02558,-8.057567654,0.696067612,-3.680750021,8.753635266,0.773845397,1.292247785,3.244415222,1.490489038,1.69601575,13.20441515,14.215093,-1606.603423,-1606.309907,-1606.582075,7.986981282,-0.580908967,4.283945125,3.703036158,1.600449631,0.624824412
ZEPSEV_spec_0_BA_2H,Clc1cc(Cl)ccc1NC(Nc2cc([N+]([O-])=O)ccc2)=O,2,0,-26.52149773,-131.4152679,-0.30924,-0.02975,-8.414853336,-0.80953915,-4.612196243,7.605314186,1.398519092,0.71504208,2.88712954,1.544997996,1.666356807,13.25892411,14.18543405,-1811.124184,-1810.818628,-1811.15148,8.314606538,0.742762374,3.785922082,4.528684456,2.708584918,0.369196474
ZEPTAS01_spec_0_BA_2H,Clc1cc(Cl)ccc1NC(Nc2ccccc2[N+]([O-])=O)=O,2,0,-26.60032272,-131.4576874,-0.30544,-0.04728,-8.311450016,-1.286554992,-4.799002504,7.024895024,1.639200654,0.610053441,2.99053286,1.575002551,1.679639721,13.28892867,14.19871697,-1811.127169,-1810.826066,-1811.174297,8.193434174,1.282418859,3.455507658,4.737926517,3.248140346,0.30786847
ZEPTOG_spec_0_BA_2H,Clc1c(NC(=O)Nc2ccc(cc2)C(F)(F)F)ccc(c1)Cl,2,0,-60.62703705,-113.2952423,-0.30733,0.01177,-8.362879562,0.320278178,-4.021300692,8.68315774,0.931162357,1.073926574,2.939103314,1.545699476,1.683825876,13.25962559,14.20290312,-1943.708401,-1943.404586,-1943.679135,8.267231491,-0.796368832,4.531800162,3.735431329,1.539503808,0.649559939
ZEWKOE_spec_0_LB_E,FC(F)(F)[C@]1(NC(=O)CC1)c1ccccc1,8,0,-1.771893859,-104.6196365,-0.34501,0.03302,-9.388205114,0.898520428,-4.244842343,10.28672554,0.875822264,1.141784173,1.913777762,1.467986899,1.565970418,13.18191301,14.08504766,-854.809549,-854.464833,-854.77783,9.380204962,-0.863118397,5.121661679,4.258543283,1.770440145,0.564831295
ZEYBAG_spec_0_BA_2H,N(C(=S)NCC)CC,2,0,46.19710159,-108.2217255,-0.27894,0.07239,-7.590347916,1.969833246,-2.810257335,9.560181162,0.413043757,2.421050998,3.71163496,1.330715746,3.501441141,13.04464186,16.02051839,-705.499386,-705.212385,-705.428725,7.809699011,-1.922784735,4.866241873,2.943457138,0.890208517,1.123332321
ZEYBEK_spec_0_BA_2H,S=C(NC(C)C)NC(C)C,2,0,44.20726776,-79.62684631,-0.27788,0.07069,-7.561503832,1.923573866,-2.818964983,9.485077698,0.41889818,2.387214953,3.740479044,1.438258458,3.543670803,13.15218457,16.06274805,-784.138271,-783.854607,-784.071704,7.71889457,-1.811381264,4.765137917,2.953756653,0.915469659,1.092335492
ZEYBIO_spec_0_BA_2H,S=C(Nc1ccccc1)Nc1ccccc1,2,0,-38.37055969,-131.7735291,-0.28715,0.01868,-7.81375351,0.508308952,-3.652722279,8.322062462,0.801627007,1.247462961,3.488229366,1.492662631,2.872183011,13.20658875,15.39126026,-1010.322784,-1010.037484,-1010.309352,7.76341242,-0.365503525,4.064457972,3.698954448,1.683159735,0.594120676
ZIBQIN_spec_0_LB_E,N1=C(C(c2c1cccc2)(C)C)[C@@H]1[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)N[C@@H]([C@H]1c1ccccc1)c1ccccc1,8,0,25.41340637,125.0386047,-0.29719,0.02097,-8.086955966,0.570623058,-3.758166454,8.657579024,0.815690799,1.225954739,3.21502691,1.913244853,2.00866873,13.62717097,14.52774598,-1784.900213,-1784.615844,-1784.892169,7.738078607,-0.218888502,3.978483554,3.759595053,1.776374687,0.562944297
ZIFHEE_spec_0_LB,C=CCN(C(C1=CC=CC=C1)C2=CC=CC=C2)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=C6C=CC=C7,6,0,-19.41863441,99.6136322,-0.27872,0.00357,-7.584361408,0.097144698,-3.743608355,7.681506106,0.912230188,1.096214545,3.717621468,1.853824547,1.946095851,13.56775066,14.4651731,-1935.323993,-1935.055292,-1935.329445,7.311730391,0.148356553,3.581686919,3.730043472,1.94227254,0.514860803
ZIGQIO_spec_0_LB_E,N1C(=O)[C@]2(C(=C(c3ccccc3)c3ccccc3)CC[C@H]2C1(c1ccccc1)c1ccccc1)C(=O)N,8,0,1.066701531,99.91702271,-0.29691,0.02552,-8.079336774,0.694434928,-3.692450923,8.773771702,0.776985901,1.287024641,3.222646102,1.830038698,1.924803436,13.54396481,14.44388068,-1534.410192,-1534.125537,-1534.395548,7.745861067,-0.398483742,4.072172404,3.673688663,1.657099338,0.603464124
ZIHRAJ_spec_1_LB_E,O=C1N[C@@]2(O)[C@@]3(O[C@@H]([C@]2([C@]1(C3)C)O)C)C,8,0,17.48499298,-15.81838799,-0.32812,0.07048,-8.928604568,1.917859472,-3.505372548,10.84646404,0.566435138,1.765427202,2.373378308,1.511115995,1.595410008,13.22504211,14.11448725,-745.818661,-745.491334,-745.750729,8.907025928,-1.848524825,5.377775376,3.529250552,1.15806338,0.863510597
ZIHROA_spec_1_BA_2H,C(N1CCOCC1)NC(=S)NCN1CCOCC1,2,0,48.29880524,-8.764035225,-0.2849,0.06014,-7.75252786,1.636493596,-3.058017132,9.389021456,0.498000182,2.008031396,3.549455016,1.619252234,3.380314525,13.33317835,15.89939177,-1200.111657,-1199.823373,-1200.058062,7.844611238,-1.458394983,4.65150311,3.193108127,1.095983306,0.912422657
ZIHSAN_spec_0_BA_2H,C(=S)(NCN1CCCCC1)NCN1CCCCC1,2,0,50.11728287,11.09005451,-0.27746,0.06739,-7.550075044,1.833776246,-2.858149399,9.38385129,0.435270005,2.297424563,3.751907832,1.657102602,3.55072525,13.37102872,16.0698025,-1128.321152,-1128.040883,-1128.260614,7.626511867,-1.647323733,4.6369178,2.989594067,0.963751469,1.037611907
ZIKSUK_spec_0_BA_2H,N(C(=S)NC(=O)c1cccc(c1)C)c1cccc(c1F)F,2,0,-53.94634247,-87.40106201,-0.30561,-0.01884,-8.316075954,-0.512662776,-4.414369365,7.803413178,1.248598302,0.800898094,2.985906922,1.582951079,1.996470445,13.29687719,14.51554769,-1361.512885,-1361.210544,-1361.537162,8.227121887,0.660611158,3.783255365,4.443866522,2.609914976,0.383154244
ZIKTOF_spec_0_BA_2H,N(C(=O)c1ccc(cc1)Br)C(=S)Nc1ccc(c(c1)C(F)(F)F)Cl,2,0,-61.23567963,-110.8310776,-0.31088,-0.03419,-8.459480032,-0.930357766,-4.694918899,7.529122266,1.46380034,0.683153278,2.842502844,1.593930198,1.805901204,13.30785631,14.32497845,-4494.01332,-4493.70788,-4494.054339,8.311450016,1.116184417,3.5976328,4.713817216,3.088151847,0.323818274
ZIKTUL_spec_0_BA_2H,S=C(Nc1cc(C(F)(F)F)c(cc1)Cl)NC(=O)c1ccc(Cl)cc1,2,0,-61.09266663,-111.3203049,-0.31063,-0.03346,-8.452677182,-0.910493444,-4.681585313,7.542183738,1.452977135,0.688242076,2.849305694,1.594576183,1.807248651,13.3085023,14.3263259,-2380.010187,-2379.704898,-2380.049856,8.307341095,1.079449027,3.613946034,4.693395061,3.047632282,0.328123575
ZIKWIC_spec_0_BA_2H,Fc1c(F)c(F)ccc1NC(=S)NC(=O)c1cccc(c1)C,2,0,-62.01460266,-105.6387863,-0.30556,-0.01547,-8.314715384,-0.420960358,-4.367837871,7.893755026,1.208424103,0.827524044,2.987267492,1.578699272,2.727609437,13.29262539,15.24668668,-1460.759085,-1460.454447,-1460.780001,8.289626473,0.569153642,3.860236415,4.429390058,2.541229885,0.393510247
ZIKWOI_spec_0_BA_2H,Clc1c(C(F)(F)F)cc(NC(=S)NC(=O)c2cc(ccc2)C)cc1,2,0,-60.41127396,-88.75349426,-0.3071,-0.02553,-8.35662094,-0.694707042,-4.525663991,7.661913898,1.336587361,0.748174065,2.945361936,1.621745809,1.852312628,13.33567192,14.37138987,-1959.720314,-1959.418467,-1959.751908,8.213679456,0.859716971,3.676981242,4.536698214,2.798713037,0.357307086
ZIKXIA_spec_0_LB_E,N1C(=O)C[C@@H]2CS[C@H](C)[C@H]12,8,0,42.73003387,-99.74494934,-0.31263,0.0765,-8.507099982,2.0816721,-3.212713941,10.58877208,0.487380916,2.051783252,2.794882894,1.376329278,2.524329585,13.09025539,15.04340683,-801.601123,-801.281627,-801.524525,8.693933454,-2.084338817,5.389136136,3.304797319,1.013305755,0.986868964
ZIKXOJ_spec_0_BA_2H,N(C(=S)Nc1cccc(F)c1F)C(=O)c1cccc(OC)c1,2,0,-51.83753967,-89.10922241,-0.30462,-0.01766,-8.289136668,-0.480553324,-4.384844996,7.808583344,1.231136609,0.812257545,3.012846208,1.591183018,2.013251293,13.30510913,14.53232854,-1436.726837,-1436.42552,-1436.750314,8.199257414,0.638842038,3.780207688,4.419049726,2.58292693,0.387157681
ZILZUS_spec_0_LB_E,S1C(=S)N(C(=O)[C@]21[C@]1(N[C@@H]([C@H]2C(=O)OCC)C(F)(F)F)c2c(N(C1=O)Cc1ccccc1)cccc2)c1ccc(cc1)Br,8,0,-28.61011505,91.34456635,-0.31043,-0.02161,-8.447234902,-0.588038354,-4.517636628,7.859196548,1.298417757,0.770168149,2.854747974,1.856902709,2.663066335,13.57082882,15.18214358,-5292.533714,-5292.22395,-5292.567955,8.42911211,0.931745547,3.748683281,4.680428828,2.921881148,0.342245269
ZIRLUK_spec_0_LB_E,O(C(C)(C)C)C(=O)[C@@H]1NC(=O)C[C@H]1c1ccccc1,8,0,1.942618847,-19.53017426,-0.32852,0.0415,-8.939489128,1.1292731,-3.905108014,10.06876223,0.757286162,1.320504785,2.362493748,1.604695104,1.715948401,13.31862122,14.23502565,-863.559173,-863.232279,-863.519743,8.895243392,-1.072945502,4.984094447,3.911148945,1.534590308,0.651639721
ZIRQEZ_spec_0_LB,O(C)C(=O)C(=C)[C@@H]1[C@H](C=C(O1)c1[n+]([O-])cccc1)c1c(cccc1)C,6,0,-37.67551041,-1.534484267,-0.28731,-0.00021,-7.818107334,-0.005714394,-3.911910864,7.81239294,0.979408404,1.021024524,3.483875542,1.680352881,1.947794557,13.394279,14.4668718,-1129.172067,-1128.894259,-1129.178167,7.559544611,0.16598954,3.696777536,3.862767076,2.018104868,0.495514389
ZISNUN_spec_0_LB_E,c1(cccc(c1)[C@H]1C[C@@]2(C(=O)[C@@H]3CC[C@H]2C3)[C@@H](C(=O)OC)N1)Cl,8,0,23.50572586,34.60974884,-0.31244,0.03194,-8.501929816,0.869132116,-3.81639885,9.371061932,0.777121114,1.286800708,2.80005306,1.656871312,1.875319466,13.37079743,14.39439671,-1438.657465,-1438.349843,-1438.630077,8.370825291,-0.745265823,4.558045557,3.812779734,1.594684511,0.627083284
ZISPEZ_spec_0_LB_E,Brc1ccc(cc1)[C@@H]1[C@@H](c2ccc(cc2)Cl)N[C@H]([C@@]21[C@@H]1CC[C@H](C2=O)C1)C(=O)OC,8,0,-16.77670288,74.75614166,-0.30991,0.02426,-8.433084974,0.660148564,-3.886468205,9.093233538,0.83054257,1.204032202,2.868897902,1.74465566,1.825219059,13.45858177,14.3442963,-4243.318505,-4243.014386,-4243.302384,8.275503756,-0.438674979,4.357089368,3.918414389,1.761952765,0.567552104
ZISZEI_spec_0_LB_E,Brc1ccc([C@H]2[C@H]3C(=O)CO[C@@H]([C@H]3[C@@H](C(=O)OC)N2)OC(=O)C(C)(C)C)cc1,8,0,12.74436378,33.19002533,-0.32041,0.02775,-8.718804674,0.75511635,-3.981844162,9.473921024,0.836775127,1.195064203,2.583178202,1.736901909,1.793001736,13.45082802,14.31207898,-3856.994962,-3856.678192,-3856.968629,8.619755178,-0.716557796,4.668156487,3.951598691,1.672515934,0.597901628
ZIVGEQ_spec_0_BA_2H,Clc1c(NC(=S)Nc2ccccc2Cl)cccc1,2,0,-46.52894211,-138.0548096,-0.29817,0.00222,-8.113623138,0.060409308,-4.026606915,8.174032446,0.991772626,1.008295625,3.188359738,1.508983722,2.60217258,13.22290984,15.12124983,-1929.551068,-1929.256098,-1929.554922,8.026546658,0.104872735,3.960836961,4.065709697,2.086679596,0.479230258
ZIVMUO_spec_0_BA_2H,n1cccc2c1c(ccc2)Nc1c(NC(=S)NC(=O)c2ccccc2)cccc1,2,0,-64.06311035,-16.9798851,-0.26103,-0.01257,-7.102991742,-0.342047298,-3.72251952,6.760944444,1.024794072,0.975805801,4.198991134,1.708868972,2.050243636,13.42279509,14.56932088,-1579.78539,-1579.534558,-1579.804362,6.825489885,0.516254681,3.154617602,3.670872283,2.135806144,0.468207287
ZIYKOJ_spec_0_LB_E,S=C1N[C@](P(=O)(Oc2ccccc2)Oc2ccccc2)([C@H]([C@]21c1c(N(C2=O)C)ccc(c1)F)C(=O)OCC)c1ccccc1,8,0,-11.56180763,89.60413361,-0.2979,0.01342,-8.10627606,0.365176988,-3.870549536,8.471453048,0.884213937,1.130948018,3.195706816,1.876656048,1.955474798,13.59058216,14.47455204,-2674.854157,-2674.564447,-2674.853756,7.883414694,-0.010911771,3.947163233,3.936251461,1.962684928,0.509506129
ZIYXOW_spec_0_LB_E,O1[C@@H]([C@@H](Nc2c(OC)cccc2)[C@H]2NC(=O)CC2)COC1(CC)CC,8,0,26.36839867,15.46021843,-0.28472,0.04923,-7.747629808,1.339617222,-3.204006293,9.08724703,0.56483863,1.770417154,3.554353068,1.741370182,1.930084522,13.4552963,14.44916177,-1151.373469,-1151.095347,-1151.32895,7.568088991,-1.211424317,4.389756654,3.178332337,1.150610073,0.869104159
ZOBHOQ_spec_0_BA_2H,O=C(NC(=O)NC(=O)c1ccccc1)N,2,0,22.3230381,-127.3294067,-0.35806,-0.01228,-9.743313884,-0.334155992,-5.038734938,9.409157892,1.349156326,0.741203952,1.558668992,1.469982554,1.511947914,13.18390867,14.03102516,-738.429814,-738.071024,-738.443381,9.763178206,0.369177064,4.697000571,5.066177635,2.732185726,0.366007329
ZOBPUE_spec_1_BA_1H,O=C(OC)c1cc2c(c(c1O)c1c3c(cc(C(=O)OC)c1O)cccc3)cccc2,1,0,-74.82678223,12.94842148,-0.27611,-0.00985,-7.513339654,-0.26803229,-3.890685972,7.245307364,1.044637347,0.957270006,3.788643222,1.718711961,1.827964315,13.43263808,14.34704156,-1376.856226,-1376.589636,-1376.869901,7.254287126,0.372115895,3.441085615,3.813201511,2.112778842,0.473310306
ZOBQEP_spec_0_BA_1H,O(c1c2c(c(c3c4cc(OC)cc(OC)c4c(O)c(c3O)C(=O)OCC)c(O)c(c2O)C(=O)OCC)cc(OC)c1)C,1,0,-44.3204689,84.98435211,-0.25561,0.01369,-6.955505954,0.372524066,-3.291490944,7.32803002,0.739210443,1.352794741,4.346476922,1.874481011,1.976072596,13.58840713,14.49514984,-2064.103859,-2063.861401,-2064.096231,6.597621621,-0.207568559,3.40259509,3.195026531,1.50006014,0.666639939
ZOBQIT_spec_0_BA_1H,c1(c2c(c(c(c3c2cccc3)O)C(=O)OCC)O)c2c(c(c(C(=O)OCC)c1O)O)cccc2,1,0,-18.84887886,44.2240448,-0.26536,-0.00508,-7.220817104,-0.138233912,-3.679525508,7.082583192,0.955788841,1.046256199,4.081165772,1.777567169,1.880322903,13.49149328,14.39940015,-1605.975566,-1605.720661,-1605.984504,6.936321917,0.243215493,3.346553212,3.589768705,1.925330114,0.51939145
ZOBQUF_spec_1_BA_1H,o1c2c3c(c(c(O)c2c(=O)cc1C)c1c2c(c4oc(cc(=O)c4c1O)C)c(OC)cc(OC)c2)cc(OC)cc3OC,1,0,-44.52923965,84.98757172,-0.25834,0.00517,-7.029793076,0.140682938,-3.444555069,7.170476014,0.827348115,1.208681065,4.2721898,1.855798969,1.963039808,13.56972508,14.48211705,-1987.398134,-1987.15236,-1987.396531,6.687854624,-0.043619874,3.365737249,3.322117375,1.639531406,0.609930372
ZOCNIQ_spec_0_BA_2H,N(c1cc2ccccc2nc1)C(=O)Nc1cc2ccccc2nc1,2,0,-64.1620636,-33.09305954,-0.29038,-0.00349,-7.901646332,-0.094967786,-3.998307059,7.806678546,1.02389635,0.976661358,3.400336544,1.620181011,1.771204852,13.33410713,14.2902821,-1026.736814,-1026.44961,-1026.741294,7.815222926,0.121907072,3.846657927,3.968564999,2.047167756,0.488479753
ZOFRUJ_spec_0_LB_E,c1cc(C(=O)/C=C\2/CC[C@H](N2)C(=O)OC)ccc1,8,0,-1.166934252,-59.34130859,-0.28858,0.01342,-7.852665812,0.365176988,-3.743744412,8.2178428,0.852755557,1.172668993,3.449317064,1.563992191,2.291672173,13.27791831,14.81074942,-822.998075,-822.716242,-822.989695,7.669070496,-0.228031532,3.948551014,3.720519482,1.752828464,0.570506482
ZOHGIO_spec_0_BA_2H,Clc1c(NC(=S)NCC(OCC)OCC)c(cc(Cl)c1)Cl,2,0,27.8710804,-54.78804398,-0.29279,0.00185,-7.967225806,0.05034109,-3.958442358,8.017566896,0.977183359,1.023349396,3.33475707,1.61881287,3.213234733,13.33273899,15.73231198,-2544.451261,-2544.157672,-2544.457951,7.988967715,0.182044266,3.903461724,4.08550599,2.138020093,0.467722452
ZOHGOU_spec_0_BA_2H,N(C(=S)Nc1cc(OC)c(OC)c(OC)c1)CC(OCC)OCC,2,0,14.86235046,11.67773914,-0.28369,0.03194,-7.719602066,0.869132116,-3.425234975,8.588734182,0.683001382,1.464125881,3.58238081,1.719092117,1.961933566,13.43301823,14.48101081,-1509.218975,-1508.939226,-1509.195389,7.612361939,-0.64180808,4.12708501,3.485276929,1.471638607,0.679514655
ZOHGUA_spec_0_BA_2H,CCOC(OCC)CNC(Nc1c([N+]([O-])=O)cc(OC)cc1)=S,2,0,14.97378826,-24.95663834,-0.29595,-0.04497,-8.05321383,-1.223696658,-4.638455244,6.829517172,1.575167505,0.634853117,3.248769046,1.706448312,1.87241683,13.42037443,14.39149408,-1484.676021,-1484.384287,-1484.723416,7.938490568,1.289684303,3.324403132,4.614087435,3.202048911,0.312300039
ZONFUF_spec_0_BA_2H,O(C)C(=O)c1ccccc1NC(=S)NC(=O)OCC,2,0,4.670351505,-95.02836609,-0.29473,-0.00097,-8.020015922,-0.026395058,-4.02320549,7.993620864,1.012443715,0.987709227,3.281966954,1.566948823,2.29037046,13.28087494,14.80944771,-1274.410378,-1274.117515,-1274.41617,7.969212238,0.157608429,3.905801905,4.063410334,2.113689319,0.473106426
ZOWRIO_spec_0_BA_2H,O=C(Nc1c(OC)cccc1)Nc1ccccc1OC,2,0,-38.10523224,-54.75393295,-0.27289,0.04576,-7.425718946,1.245193664,-3.090262641,8.67091261,0.550675784,1.815950565,3.87626393,1.58110338,1.807460168,13.2950295,14.32653741,-916.452603,-916.183296,-916.409529,7.3282205,-1.172103844,4.250162172,3.078058328,1.11459783,0.897184592
ZOYQUZ_spec_0_LB_E,S1C[C@@]2(N[C@@H](c3c(O)cccc3)C[C@@]2(C1)C(=O)OC)C(=O)OC,8,0,4.684530735,-6.263631821,-0.2919,0.04929,-7.94300766,1.341249906,-3.300878877,9.284257566,0.58678905,1.704189946,3.358975216,1.640235642,2.314776827,13.35416176,14.83385407,-1450.313234,-1450.000842,-1450.267223,8.500623669,-1.252023725,4.876323697,3.624299972,1.346870214,0.742462035
ZOZREL_spec_0_BA_2H,S=C(Nc1ccccc1)NC1CCCCC1,2,0,36.89400101,-29.90370178,-0.28436,0.02775,-7.737833704,0.75511635,-3.491358677,8.492950054,0.717629642,1.393476442,3.564149172,1.564029102,3.007268631,13.27795522,15.52634588,-1013.983607,-1013.699484,-1013.959923,7.731384602,-0.644474798,4.1879297,3.543454902,1.499078727,0.667076373
ZUBCEE_spec_0_BB,O=C(OC)c1c(N=P(c2ccccc2)(c3ccccc3)c4ccccc4)nccn1,4,0,-60.94023514,26.92577744,-0.2774,0.0159,-7.54844236,0.43266126,-3.55789055,7.98110362,0.793034759,1.260978777,3.753540516,1.722522009,2.111305904,13.43644812,14.63038315,-1582.697431,-1582.433233,-1582.689314,7.189197457,-0.220874934,3.705036196,3.484161262,1.63822687,0.610416065
ZUCPOF_spec_0_LB_E,O([C@@H]1C[C@H]2N[C@@H](C1)CC2)C(=O)c1cc(c(OC)cc1)OC,8,0,6.86966753,0.725610554,-0.29056,0.02349,-7.906544384,0.639195786,-3.633674299,8.54574017,0.772524594,1.29445717,3.395438492,1.651425167,1.794651294,13.36535128,14.31372854,-978.04714,-977.760597,-978.029204,7.79723619,-0.48806367,4.14264993,3.65458626,1.61201175,0.620342873
ZUGHOB_spec_0_LB_E,O=C1N[C@@H]2c3c(C[C@@H]2/C/1=C\O[C@@H]1OC(=O)C(=C1)C)cccc3,8,0,-33.67808151,-33.082901,-0.32091,-0.00275,-8.732410374,-0.07483135,-4.403620862,8.657579024,1.119936454,0.892907805,2.569572502,1.616301305,1.720189988,13.33022742,14.23926723,-1012.541665,-1012.226724,-1012.5452,8.569985527,0.096192299,4.236896614,4.333088913,2.215732556,0.451318006
ZUGJAP_spec_0_LB_E,Fc1ccc(/C=C\2/C(=O)N[C@H]3c4c(C[C@@H]23)cccc4)cc1,8,0,-41.99139786,-22.18227386,-0.30461,-0.00389,-8.288864554,-0.105852346,-4.19735845,8.183012208,1.076487332,0.9289473,3.013118322,1.594468622,1.736434377,13.30839474,14.25551162,-924.213459,-923.914469,-924.223435,8.135936486,0.271460926,3.93223778,4.203698706,2.246949931,0.445047745
ZUGJIX_spec_0_LB_E,O=C1N[C@H]2[C@@H](C1)CC1=C2CC=CC1,8,0,9.617546082,-72.80117035,-0.31393,0.06894,-8.542474802,1.875953916,-3.333260443,10.41842872,0.533219811,1.875399187,2.759508074,1.44416336,1.631337373,13.15808947,14.15041462,-557.000493,-556.686622,-556.933757,8.540869329,-1.81597999,5.17842466,3.36244467,1.09164803,0.916046173
ZUHCIR_spec_0_LB,FC(F)(F)c1[n+]([O-])c2c(c(c1)C)cccc2,6,0,21.20248985,-143.2662048,-0.29392,-0.0277,-7.997974688,-0.75375578,-4.375865234,7.244218908,1.321619128,0.756647645,3.304008188,1.462945624,2.086259326,13.17687174,14.60533657,-853.513527,-853.223959,-853.542934,7.879550675,0.80020564,3.539672518,4.339878157,2.660492225,0.375870296
ZUHGOB_spec_0_BB,CC(/C=N/N=C(N=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)\C#N)=C\C4=CC=CC=C4,4,0,-58.74054337,45.16055679,-0.26319,-0.01146,-7.161768366,-0.311842644,-3.736805505,6.849925722,1.01926035,0.981103601,4.14021451,1.810069451,1.968997155,13.52399557,14.4880744,-1718.56333,-1718.313457,-1718.585581,6.799394152,0.605480861,3.096956646,3.702437507,2.213147464,0.451845174
ZUMCUH_spec_0_BA_1H,Oc1c(c2c(c(cc3ccccc23)C2(NCCN2)C(F)(F)F)O)c2c(cc1C1(NCCN1)C(F)(F)F)cccc2,1,0,-36.42988968,73.38605499,-0.27495,0.00448,-7.48177443,0.121907072,-3.679933679,7.603681502,0.890483898,1.122984933,3.820208446,1.82995134,1.958772933,13.54387746,14.47785018,-2050.140147,-2049.875381,-2050.145533,7.204653532,0.1465606,3.529046466,3.675607066,1.91412715,0.522431334
ZUQPOS_spec_0_BB,c1(P(c2ccccc2)(c3ccccc3)=Nc4ccc(C(c5ccccc5)(c6ccccc6)c7ccccc7)cc4)cccc8c9cccc(P(c%10ccccc%10)(c%11ccccc%11)=Nc%12ccc(C(c%13ccccc%13)(c%14ccccc%14)c%15ccccc%15)cc%12)c9oc18,4,0,75.61034393,138.4827576,-0.25355,-0.00949,-6.89945047,-0.258236186,-3.578843328,6.641214284,0.964290491,1.0370319,4.402532406,2.20251225,2.339726357,13.91643836,14.8588036,-4183.196509,-4182.963926,-4183.219837,6.328909046,0.634787539,2.847060754,3.481848293,2.129084797,0.469685379
ZUQPUY_spec_0_BB,CC(C)P(c1cccc2c1oc3c2cccc3P(C(C)C)(C(C)C)=Nc4cc(C)cc(C)c4)(C(C)C)=Nc5cc(C)cc(C)c5,4,0,58.10610199,114.8410034,-0.254,-0.00871,-6.9116956,-0.237011294,-3.574353447,6.674684306,0.957049201,1.04487836,4.390287276,2.005342684,2.109973629,13.7192688,14.62905088,-2423.174305,-2422.925313,-2423.195156,6.775420909,0.567384901,3.104018004,3.671402905,2.171250179,0.460564153
ZUQQAF_spec_1_BB,CC(C)P(c1cccc2c1oc3c2cccc3P(C(C)C)(C(C)C)=Nc4ccc(C(c5ccccc5)(c6ccccc6)c7ccccc7)cc4)(C(C)C)=Nc8ccc(C(c9ccccc9)(c%10ccccc%10)c%11ccccc%11)cc8,4,0,77.89653778,132.7643433,-0.25621,-0.01056,-6.971832794,-0.287352384,-3.629592589,6.68448041,0.985412594,1.014803348,4.330150082,2.191487636,2.247217411,13.90541375,14.76629466,-3730.806406,-3730.55856,-3730.830375,6.744236644,0.652230047,3.046003299,3.698233346,2.245061567,0.445422083
ZURCAS_spec_2_LA,C=C[C@@H]1[C@@H](CC2)C[C@H]([C@@H](O)c3c4ccccc4ncc3)[N@@+]2(CC(c5cc6ccc5CCc7ccc(CC6)cc7)=O)C1,5,1,45.59611511,118.7346497,-0.38426,-0.12204,-10.45625256,-3.320879256,-6.88856591,7.135373308,3.325147701,0.300738521,0.845730312,2.043712926,1.916708443,13.75763904,14.43578569,-1693.173464,-1692.798158,-1693.308594,10.21260169,3.677076482,3.267762603,6.944839085,7.379787912,0.135505249
ZURGOI_spec_0_BB,Cc1ccc(N=P(c2ccccc2)(C(C)P(c3ccccc3)(c4ccccc4)=Nc5ccc(C)cc5)c6ccccc6)cc1,4,0,-4.449745655,111.3323669,-0.24564,0.01558,-6.684208296,0.423953612,-3.130127342,7.108161908,0.68918641,1.450986243,4.61777458,1.926278205,2.078695528,13.64020432,14.59777277,-2339.415162,-2339.179271,-2339.40859,6.418924357,-0.178833321,3.298878839,3.120045518,1.475453406,0.677757763
ZURTUD_spec_0_BA_2H,S=C(Nc1ccccc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-21.32123947,-133.4178467,-0.30729,-0.03148,-8.361791106,-0.856614872,-4.609202989,7.505176234,1.415339995,0.706544013,2.94019177,1.548706197,2.427173906,13.26263231,14.94625115,-1214.846838,-1214.543488,-1214.878118,8.25457819,0.851172592,3.701702799,4.552875391,2.799883655,0.357157698
ZURVAL_spec_0_BA_2H,O=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-24.59225464,-122.1556931,-0.3277,-0.03889,-8.91717578,-1.058251346,-4.987713563,7.858924434,1.582741175,0.631815243,2.384807096,1.574247846,1.679060086,13.28817396,14.19813733,-1096.428172,-1096.104453,-1096.463994,8.808847197,0.974766771,3.917040213,4.891806984,3.05457364,0.327377931
ZURVEP_spec_0_BA_2H,S=C(Nc1ccc([N+]([O-])=O)cc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-23.48130989,-123.4082184,-0.32431,-0.04587,-8.824929134,-1.248186918,-5.036558026,7.576742216,1.673998932,0.597371946,2.477053742,1.579605942,2.309242478,13.29353206,14.82831972,-1419.368629,-1419.049892,-1419.414133,8.673280002,1.238227546,3.717526228,4.955753774,3.303204061,0.302736368
ZURVOZ_spec_2_BA_2H,S=C(Nc1ccccc1)Nc2ccc([N+]([O-])=O)cc2,2,0,-21.32178307,-133.4222412,-0.30727,-0.03146,-8.361246878,-0.856070644,-4.608658761,7.505176234,1.415005785,0.706710892,2.940735998,1.548676156,2.428948112,13.26260227,14.94802536,-1214.846841,-1214.54351,-1214.878099,8.254061173,0.850573941,3.701743616,4.552317557,2.799166729,0.357249173
ZUVLIN_spec_0_BA_2H,N(C(=O)Nc1ncccc1)CCCC,2,0,31.92453766,-73.99905396,-0.30857,0.02376,-8.396621698,0.646542864,-3.875039417,9.043164562,0.830236494,1.204476083,2.905361178,1.510981302,1.769858775,13.22490742,14.28893602,-629.651054,-629.342774,-629.6273,8.388730392,-0.646379596,4.517554994,3.871175398,1.658640458,0.602903417
ZUVLOT_spec_0_BA_2H,N(c1ccccn1)C(=O)Nc1ccccc1,2,0,-0.965089738,-136.5736389,-0.29014,0.01572,-7.895115596,0.427763208,-3.733676194,8.322878804,0.837470919,1.194071313,3.40686728,1.482629572,1.764401253,13.19655569,14.2834785,-703.436727,-703.149449,-703.42227,7.817236569,-0.39339521,4.105315889,3.71192068,1.678111442,0.59590798
ZUVSUG_spec_0_LB_E,[C@@H]1([C@H](C[C@@](N1)(Cc1ccccc1)C(=O)OC)C#N)c1ccccn1,8,0,-35.3752594,3.75015831,-0.31235,0.02746,-8.49948079,0.747225044,-3.876127873,9.246705834,0.812417284,1.23089454,2.802502086,1.662015788,1.912568686,13.3759419,14.43164593,-1050.196752,-1049.890791,-1050.170917,8.325627155,-0.703006519,4.514316837,3.811310318,1.608890876,0.621546194
ZUVWEV_spec_0_LB_E,O=S1([C@@H]2[C@@H]([C@@H](C(OC)=O)N[C@H]2c3sccc3)CO1)=O,8,0,19.22228432,-86.47869873,-0.31937,0.02667,-8.690504818,0.725728038,-3.98238839,9.416232856,0.842131749,1.187462652,2.611478058,1.541254425,1.706696661,13.25518054,14.22577391,-1654.311459,-1653.994521,-1654.287025,8.624326693,-0.664883348,4.64460502,3.979721673,1.705008771,0.586507247
ZUVWIZ_spec_0_LB_E,O=S1([C@H]2[C@H](c3sccc3)N[C@H](C(OC)=O)[C@H]2c4ccccc4O1)=O,8,0,-31.63537979,-31.99892044,-0.31423,0.03356,-8.550638222,0.913214584,-3.818711819,9.463852806,0.770434635,1.297968647,2.751344654,1.622548625,1.841027595,13.33647474,14.36010484,-1846.053881,-1845.743561,-1846.02326,8.444241648,-0.833240279,4.638740963,3.805500684,1.560966173,0.640628873
ZUXPUG_spec_0_LB_E,O[C@@]1(CC(=O)N[C@@H]1C)c1ccccc1,8,0,13.23174858,-75.23809052,-0.327,0.03749,-8.8981278,1.020155386,-3.938986207,9.918283186,0.78217228,1.278490719,2.403855076,1.481125485,1.773565206,13.1950516,14.29264245,-632.25266,-631.914029,-632.215985,9.214623593,-0.997978095,5.106300844,4.108322749,1.652695006,0.605072319
ZUXQAN_spec_0_LB_E,O=C1N[C@H]([C@@](O)(C1)c1ccccc1)CC,8,0,9.917974472,-60.78063202,-0.32627,0.03767,-8.878263478,1.025053438,-3.92660502,9.903316916,0.778437523,1.28462461,2.423719398,1.521822534,1.622074809,13.23574865,14.14115205,-671.568744,-671.239602,-671.532328,8.956414619,-0.990930342,4.973672481,3.982742138,1.594619972,0.627108664
ZUXQER_spec_0_LB_E,O[C@]1(CC(=O)N[C@H]1C(C)C)c1ccccc1,8,0,1.584657669,-29.49466896,-0.32423,0.03792,-8.822752222,1.031856288,-3.895447967,9.85460851,0.769919721,1.298836714,2.479230654,1.558156154,1.65372909,13.27208227,14.17280634,-710.885594,-710.55972,-710.849655,8.867487764,-0.977950505,4.922719134,3.94476863,1.580549196,0.632691474
ZUXQIV_spec_0_LB_E,O[C@]1(CC(=O)NC1(C)C)c1ccccc1,8,0,0.715052128,-37.2411232,-0.32788,0.03748,-8.922073832,1.019883272,-3.95109528,9.941957104,0.785114729,1.273699197,2.379909044,1.514621123,1.609286522,13.22854724,14.12836377,-671.570974,-671.240692,-671.535596,8.987435615,-0.962684909,4.975060262,4.012375353,1.617986027,0.618052309
ZUXQOB_spec_0_LB_E,O[C@@]1(c2c([N+]([O-])=O)cccc2)CC(N[C@H]1C)=O,8,0,15.6507616,-75.64073181,-0.34009,-0.0118,-9.254325026,-0.32109452,-4.787709773,8.933230506,1.282971757,0.779440385,2.04765785,1.523351637,1.634005712,13.23727775,14.15308296,-836.763783,-836.419761,-836.772762,9.361320251,0.244331161,4.558494545,4.802825706,2.530126397,0.395237171
ZUXXOH_spec_0_LB_E,N1CCC[C@]21CCC[C@H]2n1cc(c2ccccc2)nn1,8,0,37.35003662,-2.7297616,-0.29512,0.03067,-8.030628368,0.834573638,-3.598027365,8.865202006,0.730146979,1.36958726,3.271354508,1.630773401,1.752862268,13.34469952,14.27193951,-840.753935,-840.462068,-840.727752,7.942109684,-0.712476086,4.327292885,3.614816799,1.509823906,0.662328896
ZUYBUS_spec_1_LB_E,Clc1cc([C@H]2N([C@H](C[C@H]2C(=O)O[C@@H]2[C@@H](C(C)C)CC[C@H](C)C2)C(=O)OC)C(=O)[C@@H]2[C@@H](N[C@@H](C2)C(=O)OC)c2ccc(OC)cc2)ccc1,8,0,63.36102295,118.7779922,-0.29693,0.03415,-8.079881002,0.92926931,-3.575305846,9.009150312,0.709434933,1.40957254,3.222101874,1.988579653,2.049176948,13.70250577,14.56825419,-2609.981081,-2609.692564,-2609.956909,7.850951494,-0.657753961,4.254352727,3.596598767,1.520269183,0.657778248
ZUZBON_spec_1_LB,[n+]1(c(cccc1)C)[O-],6,0,45.61006546,-128.5669708,-0.29233,0.01856,-7.954708562,0.505043584,-3.724832489,8.459752146,0.820022669,1.219478482,3.347274314,1.250115419,2.405175563,12.96404153,14.92425281,-362.780859,-362.486633,-362.758363,8.006301376,-0.612147654,4.309224515,3.697076861,1.585943975,0.630539297
ZUZFIL_spec_0_LB_E,C1([C@@H](C[C@H](C)N1)c1c(OC)cccc1OC)(C(=O)OC)C(=O)OC,8,0,10.76811314,3.533468485,-0.29137,0.05334,-7.928585618,1.451456076,-3.238564771,9.380041694,0.559075435,1.788667392,3.373397258,1.687762396,1.824883702,13.40168851,14.34396095,-1167.826754,-1167.541839,-1167.780051,7.752936031,-1.270854014,4.511895023,3.241041008,1.164072609,0.859052943
bronsted_acid_cpa_1,O=P1(O)OC2=C(C3=CC=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC=C6)=CC7=CC=CC=C75,3,0,-55.59568024,82.40370178,-0.28953,-0.01155,-7.878516642,-0.31429167,-4.096404156,7.564224972,1.109203327,0.901547963,3.423466234,1.796755284,1.915070835,13.5106814,14.43414808,-1874.497486,-1874.217714,-1874.519239,7.612987801,0.591929584,3.510529108,4.102458693,2.397098387,0.417171029
bronsted_acid_cpa_10,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=C5CCCC7,3,0,67.8182373,131.8806458,-0.3012,0.01211,-8.19607368,0.329530054,-3.933271813,8.525603734,0.907303907,1.102166531,3.105909196,2.114667545,2.169454382,13.82859366,14.68853163,-3452.920112,-3452.635603,-3452.923629,7.741888203,0.095702494,3.823092854,3.918795348,2.008446769,0.497897189
bronsted_acid_cpa_100,O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2,3,0,-10.76352119,-113.3526993,-0.32152,0.03899,-8.749009328,1.060972486,-3.844018421,9.809981814,0.753134812,1.327783531,2.552973548,1.485577746,1.593893225,13.19950386,14.11297047,-1106.317665,-1105.997774,-1106.279511,8.704681957,-1.038223756,4.871452857,3.833229101,1.508137898,0.66306934
bronsted_acid_cpa_101,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(N)=O)O1,3,0,10.78792858,110.5005112,-0.32394,0.03598,-8.814860916,0.979066172,-3.917897372,9.793927088,0.783644787,1.276088371,2.48712196,1.850386176,1.944665109,13.56431229,14.46374236,-1971.783652,-1971.458922,-1971.756369,8.836357922,-0.742408626,4.789383274,4.046974648,1.709823882,0.584855558
bronsted_acid_cpa_102,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C45C[C@@H](C[C@H]6C5)C[C@@H](C6)C4)C=C3C(C)C)C=C7C(C=CC=C7)=[C@]2[C@]8=C(O1)C(C9=C(C(C)C)C=C(C%10%11C[C@@H](C[C@H]%12C%11)C[C@@H](C%12)C%10)C=C9C(C)C)=CC%13=CC=CC=C%138,3,0,80.09784698,130.9530792,-0.29337,-0.01242,-7.983008418,-0.337965588,-4.160487003,7.64504283,1.132083396,0.88332715,3.318974458,2.186027695,2.226849629,13.89995381,14.74592687,-3991.277655,-3990.99778,-3991.304725,7.615790575,0.736612598,3.439588989,4.176201587,2.535282522,0.394433359
bronsted_acid_cpa_103,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C3)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC([N+]([O-])=O)=C(C)C([N+]([O-])=O)=C6)=CC7=CC=CC=C75,3,0,-55.60050583,87.4772644,-0.31631,-0.0407,-8.607237934,-1.10750398,-4.857370957,7.499733954,1.572992639,0.635730883,2.694744942,1.935861466,1.963090886,13.64978758,14.48216813,-3637.034888,-3636.729391,-3637.084756,8.313001066,1.356978095,3.478011485,4.834989581,3.360702566,0.297556829
bronsted_acid_cpa_11,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C=CC=C4)C4=CC=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=CC8=C7C=CC=C8)=CC9=C6CCCC9,3,0,-2.075512648,119.9930573,-0.28402,0.00806,-7.728581828,0.219323884,-3.754628972,7.947905712,0.886852413,1.127583333,3.573401048,1.945199501,2.045386535,13.65912562,14.56446378,-3052.477949,-3052.202092,-3052.478175,7.50645517,0.006149777,3.750152696,3.756302473,1.881231167,0.531566783
bronsted_acid_cpa_12,O=P1(O)OC2=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=C5CCCC7,3,0,-42.70174408,102.1574478,-0.3204,-0.00782,-8.71853256,-0.212793148,-4.465662854,8.505739412,1.172275787,0.853041589,2.583450316,1.916914539,1.950318583,13.63084065,14.46939583,-3227.771083,-3227.45828,-3227.787998,8.511807554,0.460280831,4.025763361,4.486044193,2.499475341,0.400083963
bronsted_acid_cpa_13,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC7=CC=CC=C7[C@@]([C@@]8=C(C=CC=C9)C9=CC(C%10=C(C(C)C)C=C(C(C)C)C=C%10C(C)C)=C8O%11)=C6O[P@@]%11(O)=O)=CC%12=CC=CC=C%125,3,0,70.21743774,134.3608551,-0.28061,-0.01574,-7.635790954,-0.428307436,-4.032049195,7.207483518,1.127815323,0.886669989,3.666191922,2.183279233,2.230682948,13.89720535,14.74976019,-3993.430962,-3993.164066,-3993.460307,7.262613814,0.798518533,3.232047641,4.030566174,2.51318444,0.397901556
bronsted_acid_cpa_14,O=[P@]1(O)OC2=C(C3=C(C)C=C(C)C=C3C)C=C4C(C=CC=C4)=[C@]2[C@]5=C(O1)C(C6=CC7=CC=CC=C7[C@@]([C@@]8=C(C=CC=C9)C9=CC(C%10=C(F)C(F)=C(F)C(F)=C%10F)=C8O%11)=C6O[P@@]%11(O)=O)=CC%12=CC=CC=C%125,3,0,24.09487915,138.2919769,-0.2894,-0.0203,-7.87497916,-0.55239142,-4.21368529,7.32258774,1.212354454,0.82484128,3.427003716,2.033822601,2.079884065,13.74774872,14.59896131,-3899.901669,-3899.623999,-3899.933965,7.555789438,0.878819374,3.338485032,4.217304406,2.663731645,0.375413192
bronsted_acid_cpa_15,C1CC23CCC4=C2C(=C(C=C4)C5=C6C=CC=CC6=CC7=CC=CC=C75)OP(=O)(OC8=C(C=CC1=C38)C9=C1C=CC=CC1=CC1=CC=CC=C19)O,3,0,21.00930595,136.8007507,-0.25329,-0.01957,-6.892375506,-0.532527098,-3.712451302,6.359848408,1.083539558,0.922901238,4.40960737,1.931988763,2.115199529,13.64591488,14.63427677,-2375.934959,-2375.690816,-2375.963668,6.64347283,0.781212083,2.931130374,3.712342456,2.350882553,0.425372164
bronsted_acid_cpa_16,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC6=CC=CC=C65)OP(=O)(OC7=C(C=CC1=C37)C8=CC=CC9=CC=CC=C98)O,3,0,-20.09176445,106.8595657,-0.27365,0.00219,-7.44639961,0.059592966,-3.693403322,7.505992576,0.908689155,1.100486338,3.855583266,1.860098309,1.994941027,13.57402442,14.51401827,-2068.670908,-2068.404398,-2068.676598,7.252110214,0.154832866,3.548638674,3.70347154,1.932530008,0.517456389
bronsted_acid_cpa_17,C1CCC(CC1)C2=CC(=C(C(=C2)C3CCCCC3)C4=C5C6=C(CCC67CCC8=C7C(=C(C=C8)C9=C(C=C(C=C9C1CCCCC1)C1CCCCC1)C1CCCCC1)OP(=O)(O5)O)C=C4)C1CCCCC1,3,0,82.4302063,130.2400513,-0.29485,0.03064,-8.02328129,0.833757296,-3.594761997,8.857038586,0.729494045,1.370813109,3.278701586,2.192226509,2.216795683,13.90615262,14.73587293,-3169.566228,-3169.275181,-3169.551099,7.919796336,-0.411681271,4.165738803,3.754057533,1.691530437,0.591180613
bronsted_acid_cpa_18,C12=CC=CC=C1C=CC3=C2C4=C(C=CC=C5)C5=CC=C4OP(C6C7=CC=CC=C7C=CC8=C6C=CC=C8)O3,3,0,-50.72735977,82.50857544,-0.27865,0.0014,-7.58245661,0.03809596,-3.772180325,7.62055257,0.933616314,1.071103819,3.719526266,1.811136099,1.891531679,13.52506221,14.41060892,-1839.453031,-1839.181727,-1839.460414,7.382561665,0.200901766,3.590829949,3.791731716,2.001936823,0.499516263
bronsted_acid_cpa_19,OP1(OC2=C(C3=C(CC)C=C(CC)C=C3CC)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(CC)C=C(CC)C=C6CC)=CC7=CC=CC=C75)=NP8(OC9=[C@]([C@]%10=C(C=CC=C%11)C%11=C[C@]([C@]%12=C(CC)C=C(CC)C=C%12CC)=C%10O8)C%13=CC=CC=C%13C=C9C%14=C(CC)C=C(CC)C=C%14CC)=O,3,0,81.54805756,132.3275909,-0.28511,-0.00627,-7.758242254,-0.170615478,-3.964428866,7.587626776,1.035679317,0.965549841,3.543740622,2.278553427,2.314153187,13.99247954,14.83323043,-4596.31609,-4596.047454,-4596.339028,7.30996165,0.624175093,3.342893279,3.967068372,2.353893791,0.424828004
bronsted_acid_cpa_2,O=P1(O)OC2=CC=C3C(C=CC=C3)=C2C4=C(O1)C=CC5=CC=CC=C54,3,0,-83.36997223,7.983296394,-0.29212,-0.00627,-7.948994168,-0.170615478,-4.059804823,7.77837869,1.059476265,0.943862579,3.352988708,1.625567196,1.747779932,13.33949331,14.26685718,-1412.392943,-1412.106823,-1412.405248,7.785725768,0.334836277,3.725444746,4.060281022,2.212605891,0.45195577
bronsted_acid_cpa_20,C[C@H](C1=CC=CC=C1)N([C@H](C)C2=CC=CC=C2)P3OC4=CC=C5C(C=CC=C5)=C4C6=C(O3)C=CC7=CC=CC=C76,3,0,-13.35352612,102.3314362,-0.27901,0.00403,-7.592252714,0.109661942,-3.741295386,7.701914656,0.908689059,1.100486453,3.709730162,1.865864976,1.95739368,13.57979109,14.47647093,-1936.565772,-1936.296898,-1936.570748,7.316437964,0.135403926,3.590517019,3.725920945,1.933215581,0.517272885
bronsted_acid_cpa_21,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(O)=O)O1,3,0,9.831138611,110.9431152,-0.32265,0.03275,-8.77975821,0.89117335,-3.94429243,9.67093156,0.804340444,1.243254653,2.522224666,1.843106429,1.889998597,13.55703254,14.40907584,-1991.666085,-1991.342184,-1991.640131,8.813799671,-0.706244676,4.760022174,4.053777498,1.726159186,0.579320846
bronsted_acid_cpa_22,O=[P@]1(O)OC2=C(CC)C=C3C(CCCC3)=C2C4=C(O1)[C@@]([C@@]5=C(C)C=C(C)C=C5C)=CC6=C4CCCC6,3,0,1.396299481,116.9656982,-0.30218,0.02373,-8.222740852,0.645726522,-3.788507165,8.868467374,0.809203323,1.235783358,3.079242024,1.869048693,1.976538847,13.58297481,14.49561609,-1844.898404,-1844.607566,-1844.886154,7.914109153,-0.33333965,4.123724401,3.790384751,1.741995241,0.574054381
bronsted_acid_cpa_23,O=P1(O)OC(C2=CC=CC=C2)(C3=CC=CC=C3)[C@@H]4OCO[C@H]4C(C5=CC=CC=C5)(C6=CC=CC=C6)O1,3,0,-11.62918854,77.59954834,-0.32096,0.04073,-8.733770944,1.108320322,-3.812725311,9.842091266,0.738505359,1.354086314,2.568211932,1.802615273,1.874867247,13.51654139,14.39394449,-1913.016117,-1912.70077,-1912.97883,8.581033356,-1.014631472,4.797832414,3.783200942,1.491570373,0.670434341
bronsted_acid_cpa_24,O=P1(O)OC2=C(C3=CC=C(C4=CC=C(C=CC=C5)C5=C4)C=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC=C(C9=CC(C=CC=C%10)=C%10C=C9)C=C8)=CC%11=CC=CC=C%117,3,0,22.19738007,140.3709412,-0.27643,-0.01562,-7.522047302,-0.425042068,-3.973544685,7.097005234,1.112374646,0.8989777,3.779935574,1.977058448,2.057421548,13.69098456,14.57649879,-2643.885167,-2643.617019,-2643.91159,7.296682487,0.719006822,3.288837833,4.007844655,2.442020494,0.409496973
bronsted_acid_cpa_25,O=P1(O)OC2=C(C3=CC(C4=C(C)C=C(C)C=C4C)=CC(C5=C(C)C=C(C)C=C5C)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=C(C)C=C(C)C=C9C)=CC(C%10=C(C)C=C(C)C=C%10C)=C8)=CC%11=CC=CC=C%117,3,0,68.92123413,135.6189728,-0.28903,-0.00751,-7.864910942,-0.204357614,-4.034634278,7.660553328,1.062473757,0.941199717,3.437071934,2.140393097,2.195640338,13.85431921,14.71471758,-3270.556877,-3270.280186,-3270.577471,7.529149477,0.560391572,3.484378953,4.044770525,2.347644848,0.425958808
bronsted_acid_cpa_26,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4OP(=O)(OC3=C7C(=C2)C=CC8=CC=CC=C87)O)C9=CC=CC=C9,3,0,-23.77235794,109.3749466,-0.28235,-0.00798,-7.68313879,-0.217146972,-3.950142881,7.465991818,1.044980303,0.956955837,3.618844086,1.872817106,1.951277942,13.58674322,14.47035519,-2181.78279,-2181.509112,-2181.800264,7.447161529,0.475492004,3.485834763,3.961326766,2.250839586,0.444278662
bronsted_acid_cpa_27,O=P1(O)OC2=C(C3=CC(C4=CC=CC=C4)=CC(C5=CC=CC=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC=CC=C9)=CC(C%10=CC=CC=C%10)=C8)=CC%11=CC=CC=C%117,3,0,23.8180809,139.4659882,-0.29129,-0.0155,-7.926408706,-0.4217767,-4.174092703,7.504632006,1.160819736,0.861460198,3.37557417,2.012073481,2.073142307,13.7259996,14.59221955,-2798.720239,-2798.439649,-2798.74912,7.635246726,0.785892443,3.424677141,4.210569585,2.58840403,0.38633845
bronsted_acid_cpa_28,O=P1(O)OC2=C(C3=C(C(F)(F)F)C=C(C(F)(F)F)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C(F)(F)F)C=C6C(F)(F)F)=CC7=CC=CC=C75,3,0,-51.79138947,92.70608521,-0.30242,-0.02108,-8.229271588,-0.573616312,-4.40144395,7.655655276,1.265254779,0.790354652,3.072711288,1.87640743,1.930174566,13.59033354,14.44925181,-3222.909225,-3222.61752,-3222.940454,7.937701437,0.849784811,3.543958313,4.393743124,2.723646405,0.367154855
bronsted_acid_cpa_29,O=[P@]1(O)OC2=C(C3=C(C)C=C(C)C=C3C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C)C=C(C)C=C6C)=CC7=CC=CC=C75,3,0,-16.20705795,105.6580048,-0.28872,-0.00552,-7.856475408,-0.150206928,-4.003341168,7.70626848,1.039850905,0.961676328,3.445507468,1.902916505,1.977425945,13.61684262,14.49650319,-2110.422776,-2110.145056,-2110.439845,7.557150008,0.464471387,3.546339311,4.010810697,2.268057431,0.440905943
bronsted_acid_cpa_3,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=CC=CC=C75,3,0,63.75429153,131.3851013,-0.29067,-0.00999,-7.909537638,-0.271841886,-4.090689762,7.637695752,1.095470628,0.912849669,3.392445238,2.065264797,2.122871891,13.77919091,14.64194914,-2582.218613,-2581.940648,-2582.242325,7.563816801,0.645236717,3.459290042,4.104526759,2.435057441,0.410667931
bronsted_acid_cpa_30,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C([N+]([O-])=O)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C([N+]([O-])=O)C=C6)=CC7=CC=CC=C75,3,0,-55.0464859,86.17273712,-0.30838,-0.04108,-8.391451532,-1.117844312,-4.754647922,7.27360722,1.554021009,0.643491944,2.910531344,1.872220538,1.929214036,13.58614665,14.44829128,-3149.382911,-3149.085576,-3149.427506,8.090901619,1.213492383,3.438704618,4.652197001,3.146960751,0.317766912
bronsted_acid_cpa_31,O=[P@]1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=CC=CC=C75,3,0,64.06907654,130.4676208,-0.29479,-0.01342,-8.021648606,-0.365176988,-4.193412797,7.656471618,1.148356042,0.870810065,3.28033427,2.091754895,2.138754251,13.80568101,14.6578315,-3448.064416,-3447.782609,-3448.091883,7.668363,0.747415524,3.460473738,4.207889262,2.558368215,0.390874149
bronsted_acid_cpa_32,O=P1(O)OC2=C(C3=CC=C(C=CC=C4)C4=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC(C=CC=C8)=C8C=C7)=CC9=C6CCCC9,3,0,-1.741838694,119.2745514,-0.28019,0.00677,-7.624362166,0.184221178,-3.720070494,7.808583344,0.886135415,1.128495694,3.67762071,1.910921764,2.022372188,13.62484788,14.54144943,-2186.633509,-2186.361689,-2186.630202,7.396602748,-0.0899881,3.743295424,3.653307324,1.78274126,0.560933896
bronsted_acid_cpa_33,O=P1(O)OC2=C(CC3=CC=CC=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC=CC=C6)=CC7=C5CCCC7,3,0,0.638164639,116.3072052,-0.30328,0.02063,-8.252673392,0.561371182,-3.845651105,8.814044574,0.838946995,1.191970417,3.049309484,1.874587975,1.968035616,13.58851409,14.48711286,-1957.992365,-1957.701448,-1957.982925,7.916258854,-0.256875616,4.086567235,3.829691619,1.794481414,0.557264061
bronsted_acid_cpa_34,O=P1(O)OC2=C(C3=C(C=CC=C4)C4=C(C=CC=C5)C5=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C=CC=C9)=C9C%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,3,0,19.89479637,139.2805176,-0.27756,-0.0081,-7.552796184,-0.22041234,-3.886604262,7.332383844,1.030066961,0.970810673,3.749186692,1.934893812,2.026566965,13.64881993,14.54564421,-2489.062684,-2488.795404,-2489.082653,7.273062992,0.543384447,3.364839273,3.908223719,2.269679382,0.440590864
bronsted_acid_cpa_35,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)(C)C)C=C3C(C)C)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)(C)C)C=C6C(C)C)=CC7=CC=CC=C75,3,0,66.03382874,131.8975983,-0.29046,-0.00997,-7.903823244,-0.271297658,-4.087560451,7.632525586,1.094536157,0.913629024,3.398159632,2.087116008,2.142445571,13.80104212,14.66152282,-2660.850207,-2660.572552,-2660.874027,7.555381267,0.648175548,3.453602859,4.101778407,2.435802087,0.410542386
bronsted_acid_cpa_36,BrC1=CC2=CC=CC=C2C(C3=C(C=CC=C4)C4=CC(Br)=C3O5)=C1OP5(O)=O,3,0,-84.33887482,6.640372753,-0.30361,-0.02257,-8.261653154,-0.614161298,-4.437907226,7.647491856,1.287678426,0.776591407,3.040329722,1.635610766,1.743076492,13.34953688,14.26215374,-6559.611067,-6559.314659,-6559.642377,8.065676651,0.851988934,3.606843859,4.458832793,2.756036947,0.362839838
bronsted_acid_cpa_37,O=P1(O)OC2=C([Si](C3=CC=C(C(C)(C)C)C=C3)(C4=CC=C(C(C)(C)C)C=C4)C5=CC=C(C(C)(C)C)C=C5)C=C6C(CCCC6)=C2C7=C(O1)C([Si](C8=CC=C(C(C)(C)C)C=C8)(C9=CC=C(C(C)(C)C)C=C9)C%10=CC=C(C(C)(C)C)C=C%10)=CC%11=C7CCCC%11,3,0,81.59910583,131.3717804,-0.29806,0.02477,-8.110629884,0.674026378,-3.718301753,8.784656262,0.786927087,1.270765763,3.191352992,2.271469148,2.300278388,13.98539526,14.81935563,-4328.652846,-4328.370011,-4328.643878,7.696336319,-0.244031835,3.970184077,3.726152242,1.748560049,0.571899147
bronsted_acid_cpa_38,O=P1(O)OC2=C(C3=CC=C(C4CCCCC4)C=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=C(C8CCCCC8)C=C7)=CC9=C6CCCC9,3,0,45.51718521,129.1720734,-0.28798,0.02151,-7.836338972,0.585317214,-3.625510879,8.421656186,0.78038861,1.281412859,3.465643904,2.004533824,2.048780256,13.71845994,14.5678575,-2348.744726,-2348.462742,-2348.734672,7.673179418,-0.273583416,3.973381417,3.699798001,1.722525956,0.580542776
bronsted_acid_cpa_39,O=P1(O)OC2=C(CC)C=C3C(CCCC3)=C2C4=C(O1)C(CC)=CC5=C4CCCC5,3,0,9.063236237,77.52761078,-0.30692,0.02486,-8.351722888,0.676475404,-3.837623742,9.028198292,0.815630955,1.226044689,2.950259988,1.784163799,1.902347292,13.49808991,14.42142454,-1574.519917,-1574.224506,-1574.505315,8.038546885,-0.397340863,4.217943874,3.820603011,1.730346326,0.577918989
bronsted_acid_cpa_4,O=[P@]1(O)OC2=C(C3=C(C=CC=C4)C4=CC5=C3C=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)[C@@]([C@@]8=C(C=CC=C9)C9=CC%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,3,0,20.27086258,138.6416473,-0.25695,-0.02452,-6.99196923,-0.667223528,-3.829596379,6.324745702,1.159399059,0.862515794,4.310013646,1.938876368,2.111119367,13.65280248,14.63019661,-2489.042245,-2488.795387,-2489.076677,6.717351781,0.936942925,2.890204428,3.827147353,2.533913643,0.394646441
bronsted_acid_cpa_40,O=P1(O)OC2=C(C3=CC=C(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C=C3)C=C5C(C=CC=C5)=C2C6=C(O1)C(C7=CC=C(C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8)C=C7)=CC9=CC=CC=C96,3,0,18.62516594,140.3934479,-0.29737,-0.02234,-8.091854018,-0.607902676,-4.349878347,7.483951342,1.264134464,0.791055088,3.210128858,1.979234082,2.038154757,13.6931602,14.557232,-3685.02416,-3684.737245,-3685.055666,7.807358831,0.857322368,3.475018231,4.3323406,2.700586561,0.370289927
bronsted_acid_cpa_41,O=P1(O)OC2=C(CC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=C5CCCC7,3,0,-42.41015244,103.0499344,-0.31768,0.00205,-8.644517552,0.05578337,-4.294367091,8.700300922,1.059824762,0.943552213,2.657465324,1.946777651,1.986324583,13.66070377,14.50540183,-3306.406461,-3306.101892,-3306.410673,8.287748887,0.114614417,4.086567235,4.201181652,2.159505308,0.463069017
bronsted_acid_cpa_42,O=P1(O)OC2=C(C3=CC(COC)=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC(COC)=C6)=CC7=CC=CC=C75,3,0,-19.56450844,104.2756348,-0.28296,-0.00228,-7.699737744,-0.062041992,-3.880889868,7.637695752,0.985984953,1.014214261,3.602245132,1.87989832,1.9780035,13.59382444,14.49708075,-2182.194097,-2181.921569,-2182.20686,7.415868419,0.347299098,3.534284661,3.881583759,2.13150523,0.469152027
bronsted_acid_cpa_43,O=P1(O)OC2=C(C3=CC(C)=C(OC(C)C)C(C)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C)=C(OC(C)C)C(C)=C6)=CC7=CC=CC=C75,3,0,1.141674042,121.6862106,-0.27937,-0.00545,-7.602048818,-0.14830213,-3.875175474,7.453746688,1.007344734,0.992708817,3.699934058,1.973550003,2.049230371,13.68747612,14.56830762,-2418.123789,-2417.855156,-2418.141126,7.309880016,0.471764042,3.419057987,3.890822029,2.213840204,0.451703785
bronsted_acid_cpa_44,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C4=CC=C(C(C)(C)C)C=C4)C=C3C(C)C)C=C5C(C=CC=C5)=C2C6=C(O1)[C@@]([C@@]7=C(C(C)C)C=C(C8=CC=C(C(C)(C)C)C=C8)C=C7C(C)C)=CC9=CC=CC=C96,3,0,70.25579071,133.7007599,-0.28248,-0.0112,-7.686676272,-0.30476768,-3.995721976,7.381908592,1.081413696,0.924715494,3.615306604,2.152814411,2.204247394,13.86674053,14.72332464,-3122.958862,-3122.690262,-3122.984753,7.30898204,0.704530357,3.302225841,4.006756199,2.430799105,0.411387349
bronsted_acid_cpa_45,O=[P@]1(O)OC2=C(C3=C(Cl)C=C(Cl)C=C3Cl)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(Cl)C=C(Cl)C=C6Cl)=CC7=C5CCCC7,3,0,-24.54870987,84.15487671,-0.31504,0.00504,-8.572679456,0.137145456,-4.217767,8.709824912,1.021235137,0.979206418,2.72930342,1.844820141,1.917815715,13.55874626,14.43689296,-4637.010544,-4636.709473,-4637.015513,8.192563409,0.135213447,4.028674981,4.163888428,2.151820005,0.464722885
bronsted_acid_cpa_46,O=P1(O)OC2=C(CC3=CC=C(OC)C=C3)C=C4C(CCCC4)=C2C5=C(O1)C(CC6=CC=C(OC)C=C6)=CC7=C5CCCC7,3,0,0.690236568,118.4195404,-0.28591,0.02332,-7.780011374,0.634569848,-3.572720763,8.414581222,0.758465176,1.318452095,3.521971502,1.91686495,2.012739597,13.63079106,14.53181684,-2187.055037,-2186.774833,-2187.044125,7.624743126,-0.296930797,3.960836961,3.663906164,1.694617642,0.590103617
bronsted_acid_cpa_47,O=[P@]1(O)OC2=C(C3=C(C=CC=C4)C4=C(C5=CC(C=CC=C6)=C6C=C5)C7=C3C=CC=C7)C=C8C(C=CC=C8)=C2C9=C(O1)[C@@]([C@@]%10=C(C=CC=C%11)C%11=C(C%12=CC=C(C=CC=C%13)C%13=C%12)C%14=C%10C=CC=C%14)=CC%15=CC=CC=C%159,3,0,28.12796021,138.4288177,-0.2537,-0.02489,-6.90353218,-0.677291746,-3.790411963,6.226240434,1.153763897,0.866728455,4.398450696,2.074442283,2.187260608,13.7883684,14.70633785,-3258.425196,-3258.186017,-3258.464229,6.508395441,1.062142576,2.723126432,3.785269008,2.630847634,0.380105631
bronsted_acid_cpa_48,O=P1(O)OC2=C(C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC(C(F)(F)F)=CC(C(F)(F)F)=C9)=CC(C%10=CC(C(F)(F)F)=CC(C(F)(F)F)=C%10)=C8)=CC%11=CC=CC=C%117,3,0,25.935606,141.4416656,-0.3105,-0.034,-8.4491397,-0.9251876,-4.68716365,7.5239521,1.459970956,0.684945133,2.852843176,2.110326348,2.139897852,13.82425246,14.6589751,-5495.551489,-5495.253514,-5495.599195,8.108316915,1.298147048,3.405084933,4.703231982,3.24814087,0.307868421
bronsted_acid_cpa_49,O=P1(O)OC2=C(C3=CC=C(S(F)(F)(F)(F)F)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(S(F)(F)(F)(F)F)C=C6)=CC7=CC=CC=C75,3,0,-60.03305817,85.29511261,-0.30445,-0.02449,-8.28451073,-0.666407186,-4.475458958,7.618103544,1.314614114,0.760679495,3.017472146,1.866814486,1.923786203,13.5807406,14.44286345,-3668.178404,-3667.884153,-3668.212638,8.006981661,0.931555068,3.537713297,4.469268365,2.823060836,0.354225452
bronsted_acid_cpa_5,O=P1(O)OC2=C([Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)C([Si](C8=CC=CC=C8)(C9=CC=CC=C9)C%10=CC=CC=C%10)=CC%11=CC=CC=C%117,3,0,25.87432289,136.1770782,-0.28625,-0.00445,-7.78926325,-0.12109073,-3.95517699,7.66817252,1.020023023,0.980370029,3.512719626,2.033421444,2.086052025,13.74734756,14.60512927,-3380.179119,-3379.906755,-3380.197142,7.41140575,0.490431062,3.460487344,3.950918406,2.255427444,0.443374937
bronsted_acid_cpa_50,O=P1(O)OC2=C(C3=C(C4=CC(C=CC=C5)=C5C=C4)C=CC=C3)C=C6C(CCCC6)=C2C7=C(O1)C(C8=CC=CC=C8C9=CC=C(C=CC=C%10)C%10=C9)=CC%11=C7CCCC%11,3,0,37.30759811,131.3312073,-0.28245,0.00937,-7.68585993,0.254970818,-3.715444556,7.940830748,0.869211842,1.150467528,3.616122946,2.005547464,2.081576858,13.71947358,14.6006541,-2648.752289,-2648.479975,-2648.752188,7.41004518,-0.002748351,3.706396765,3.703648414,1.85045105,0.540408783
bronsted_acid_cpa_51,O=P1(O)OC2=C(C3=C(OCC)C=CC(C)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C)=CC=C6OCC)=CC7=CC=CC=C75,3,0,-16.82516098,105.5533981,-0.28368,-0.00379,-7.719329952,-0.103131206,-3.911230579,7.616198746,1.004288698,0.995729617,3.582652924,1.913527744,2.000875314,13.62745386,14.51995256,-2260.848262,-2260.574912,-2260.863174,7.43823619,0.405776397,3.516229897,3.922006293,2.187304843,0.457183645
bronsted_acid_cpa_52,O=[P@]1(O)OC2=C(C3=C(F)C=C(OC)C=C3F)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(F)C=C(OC)C=C6F)=CC7=CC=CC=C75,3,0,-53.31638336,86.40298462,-0.28978,-0.00797,-7.885319492,-0.216874858,-4.051097175,7.668444634,1.070059778,0.93452723,3.416663384,1.846861221,1.944125532,13.56078734,14.46320278,-2500.585172,-2500.305378,-2500.60411,7.613586452,0.515329493,3.549128479,4.064457972,2.327306366,0.429681289
bronsted_acid_cpa_53,O=[P@]1(O)OC2=C(C3=C(OC)C=CC=C3OC)C=C4C(C=CC=C4)=C2C5=C(O1)[C@@]([C@@]6=C(OC)C=CC=C6OC)=CC7=CC=CC=C75,3,0,-19.87269974,104.4981766,-0.27803,0.0052,-7.565585542,0.14149928,-3.712043131,7.707084822,0.8939349,1.118649691,3.736397334,1.888968638,2.047221703,13.60289475,14.56629895,-2332.639696,-2332.362994,-2332.646173,7.529448803,0.176248238,3.676600283,3.85284852,2.018772858,0.495350428
bronsted_acid_cpa_54,O=[P@]1(O)OC2=C(C3=C(C4CCCCC4)C=C(C5CCCCC5)C=C3C6CCCCC6)C=C7C(C=CC=C7)=C2C8=C(O1)[C@@]([C@@]9=C(C%10CCCCC%10)C=C(C%11CCCCC%11)C=C9C%12CCCCC%12)=CC%13=CC=CC=C%138,3,0,81.26937866,130.7401581,-0.28885,-0.00782,-7.86001289,-0.212793148,-4.036403019,7.647219742,1.065259655,0.938738264,3.441969986,2.198729117,2.238494579,13.91265523,14.75757183,-3282.669356,-3282.394938,-3282.692254,7.467297965,0.623086637,3.422105664,4.045192301,2.390864333,0.41825878
bronsted_acid_cpa_55,O=P1(O)OC2=C(C3=CC(C4=CC=C(OC)C=C4)=CC(C5=CC=C(OC)C=C5)=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC(C9=CC=C(OC)C=C9)=CC(C%10=CC=C(OC)C=C%10)=C8)=CC%11=CC=CC=C%117,3,0,25.90352058,138.9816284,-0.27473,-0.00435,-7.475787922,-0.11836959,-3.797078756,7.357418332,0.979814279,1.020601579,3.826194954,2.071319126,2.137134212,13.78524524,14.65621146,-3256.856493,-3256.586124,-3256.873594,7.357119007,0.465342151,3.445888428,3.911230579,2.2197069,0.45050993
bronsted_acid_cpa_56,O=P1(O)OC2=C(C3=C(OC(F)(F)F)C=CC=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=CC=C6OC(F)(F)F)=CC7=CC=CC=C75,3,0,-53.49225235,87.02294159,-0.29348,-0.01369,-7.986001672,-0.372524066,-4.179262869,7.613477606,1.147060452,0.871793634,3.315981204,1.849057068,1.924337096,13.56298318,14.44341434,-2699.164274,-2698.88105,-2699.188821,7.706921553,0.667958236,3.519481659,4.187439895,2.491084565,0.401431575
bronsted_acid_cpa_57,O=P1(O)OC2=C(C3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=CC7=C5CCCC7,3,0,65.45851135,132.7979584,-0.28783,0.01721,-7.832257262,0.468308194,-3.681974534,8.300565456,0.816627285,1.224548846,3.469725614,2.069231012,2.134625602,13.78315713,14.65370285,-2508.4312,-2508.157684,-2508.427049,7.442753282,-0.112954521,3.777853902,3.664899381,1.77766105,0.562536936
bronsted_acid_cpa_58,O=P1(O)OC2=C(C3=CC=C(C)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C)C=C6)=CC7=CC=CC=C75,3,0,-49.88487244,84.28113556,-0.28481,-0.00492,-7.750078834,-0.133880088,-3.941979461,7.616198746,1.020141582,0.980256092,3.551904042,1.832557327,1.943192318,13.54648344,14.46226956,-1953.13989,-1952.86422,-1953.155009,7.501366638,0.411409157,3.544978741,3.956387897,2.207771377,0.45294545
bronsted_acid_cpa_59,O=P1(O)OC2=C(C3=CC=C(C(C)(C)C)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(C(C)(C)C)C=C6)=CC7=CC=CC=C75,3,0,0.306741059,119.9124146,-0.28475,-0.00488,-7.74844615,-0.132791632,-3.940618891,7.615654518,1.019510352,0.980863017,3.553536726,1.934555627,2.025127873,13.64848174,14.54420512,-2189.037642,-2188.762775,-2189.053356,7.479515884,0.42759994,3.525957972,3.953557912,2.216506873,0.451160342
bronsted_acid_cpa_6,O=P1(O)OC2=C(C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=CC7=CC=CC=C75,3,0,-52.52780914,92.93792725,-0.31055,-0.03121,-8.45050027,-0.849267794,-4.649884032,7.601232476,1.422231301,0.703120511,2.851482606,1.883529651,1.934742212,13.59745577,14.45381946,-3222.911282,-3222.611174,-3222.952903,8.166358831,1.132565679,3.516896576,4.649462255,3.073377166,0.325374969
bronsted_acid_cpa_60,O=P1(O)OC2=C(C3=CC=C(OC)C=C3)C=C4C(C=CC=C4)=C2C5=C(O1)C(C6=CC=C(OC)C=C6)=CC7=CC=CC=C75,3,0,-50.04148102,84.89645386,-0.27879,-0.00313,-7.586266206,-0.085171682,-3.835718944,7.501094524,0.9807062,1.019673374,3.71571667,1.843808634,1.905930064,13.55773475,14.42500731,-2103.568962,-2103.287784,-2103.582586,7.651247029,0.370728114,3.640259458,4.010987571,2.209735526,0.452542844
bronsted_acid_cpa_61,O=P1(O)OC2=C(C3=CC(COC)=CC=C3)C=C4C(CCCC4)=C2C5=C(O1)C(C6=CC=CC(COC)=C6)=CC7=C5CCCC7,3,0,0.448152035,118.172142,-0.29597,0.01674,-8.053758058,0.455518836,-3.799119611,8.509276894,0.848092617,1.179116502,3.248224818,1.920635182,1.992205521,13.6345613,14.51128277,-2187.042474,-2186.758068,-2187.03641,7.739085428,-0.16500993,3.952047679,3.787037749,1.814458741,0.551128542
bronsted_acid_cpa_62,O=P1(O)OC2=C([Si](C)(C3=CC=CC=C3)C4=CC=CC=C4)C=C5C(C=CC=C5)=C2C6=C(O1)C([Si](C)(C7=CC=CC=C7)C8=CC=CC=C8)=CC9=CC=CC=C96,3,0,-14.828969,112.4496841,-0.28591,-0.00267,-7.780011374,-0.072654438,-3.926332906,7.707356936,1.000089279,0.999910729,3.521971502,1.97287954,2.036656787,13.68680565,14.55573403,-2996.722416,-2996.449391,-2996.737446,7.429392485,0.408987342,3.510202571,3.919189913,2.18791498,0.457056151
bronsted_acid_cpa_63,O=P1(O)OC2=C(C3=C(C=CC4=C5C(C=C6)=CC=C4)C5=C6C=C3)C=C7C(C=CC=C7)=C2C8=C(O1)C(C9=CC=C(C=C%10)C%11=C9C=CC%12=C%11C%10=CC=C%12)=CC%13=CC=CC=C%138,3,0,21.36205482,138.8305054,-0.26119,-0.02213,-7.107345566,-0.602188282,-3.854766924,6.505157284,1.142111358,0.875571364,4.19463731,1.960710235,2.097714687,13.67463635,14.61679193,-2641.52207,-2641.269163,-2641.552958,6.88195354,0.840505723,3.020723908,3.861229631,2.467801547,0.40521897
bronsted_acid_cpa_64,O=P1(O)OC2=C(CC3=C(C=CC=C4)C4=CC5=C3C=CC=C5)C=C6C(C=CC=C6)=C2C7=C(O1)C(CC8=C(C=CC=C9)C9=CC%10=C8C=CC=C%10)=CC%11=CC=CC=C%117,3,0,22.49207878,137.4694366,-0.25868,-0.02114,-7.039044952,-0.575248996,-3.807146974,6.463795956,1.121196289,0.891904486,4.262937924,1.965977689,2.132474193,13.6799038,14.65155144,-2567.677253,-2567.427382,-2567.707881,6.799339729,0.833430759,2.982954485,3.816385244,2.441337339,0.409611562
bronsted_acid_cpa_65,O=P1(O)OC2=C(C3=CC(C4=CC(C=CC=C5)=C5C=C4)=CC=C3)C=C6C(C=CC=C6)=C2C7=C(O1)C(C8=CC=CC(C9=CC=C(C=CC=C%10)C%10=C9)=C8)=CC%11=CC=CC=C%117,3,0,21.75473595,139.7365723,-0.28291,-0.00813,-7.698377174,-0.221228682,-3.959802928,7.477148492,1.048530683,0.953715534,3.603605702,1.973795571,2.055239884,13.68772169,14.57431713,-2643.888676,-2643.610908,-2643.908268,7.558456155,0.533125749,3.512665203,4.045790952,2.329915247,0.429200161
bronsted_acid_cpa_66,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC=C5C(F)(F)F)OP(=O)(OC6=C(C=CC1=C36)C7=CC=CC=C7C(F)(F)F)O,3,0,-48.56617355,78.24494171,-0.31128,0.02045,-8.470364592,0.55647313,-3.956945731,9.026837722,0.867270466,1.153042838,2.831618284,1.819511989,1.898034659,13.5334381,14.41711191,-2435.591008,-2435.289821,-2435.574916,8.195719932,-0.437885849,4.31680289,3.878917042,1.742724627,0.573814121
bronsted_acid_cpa_67,C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=C7C8CCC(C7=CC9=C6C1CCC9CC1)CC8)O)C1=C2C3CCC(C2=CC2=C1C1CCC2CC1)CC3,3,0,74.13800812,132.3936005,-0.2843,0.01919,-7.73620102,0.522186766,-3.607007127,8.258387786,0.787714306,1.269495795,3.565781856,2.096098377,2.214727544,13.81002449,14.73380479,-2813.319171,-2813.052255,-2813.314699,7.263158042,-0.121689381,3.692423712,3.570734331,1.726527703,0.579197193
bronsted_acid_cpa_68,O=P1(NC2=NC=CC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,3,0,-48.66016769,96.14445496,-0.30606,-0.02727,-8.328321084,-0.742054878,-4.535187981,7.586266206,1.355602972,0.737679115,2.973661792,1.934699495,1.980648639,13.64862561,14.49972589,-3450.133842,-3449.838705,-3450.172194,8.031090962,1.043611613,3.493739675,4.537351287,2.94634956,0.339403041
bronsted_acid_cpa_69,S=P1(NC2=NC=CC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,3,0,-48.95616531,95.70199585,-0.3035,-0.02297,-8.2586599,-0.625045858,-4.441852879,7.633614042,1.292314288,0.773805574,3.043322976,1.931695956,1.983080425,13.64562207,14.50215767,-3773.078616,-3772.786432,-3773.112426,7.950735698,0.920017434,3.515359132,4.435376566,2.798087555,0.357386958
bronsted_acid_cpa_7,O=P1(O)OC2=[C@]([C@]3=C(C=CC(CCCCCCCC)=C4)C4=CC(C5=CN(C6=CC=C(C=C7)C8=C6C=CC9=CC=CC7=C89)N=N5)=C3O1)C%10=CC=C(CCCCCCCC)C=C%10C=C2C%11=CN(C%12=C(C=CC%13=C%14C(C=C%15)=CC=C%13)C%14=C%15C=C%12)N=N%11,3,0,68.05488586,135.5321808,-0.27088,-0.0201,-7.371024032,-0.54694914,-3.958986586,6.824074892,1.1484029,0.870774534,3.930958844,2.18013329,2.253596198,13.89405941,14.77267344,-3752.67236,-3752.407674,-3752.700802,7.20247662,0.773946639,3.214264991,3.98821163,2.474256486,0.404161818
bronsted_acid_cpa_71,O=P1(NC2=NC=CC=N2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,3,0,-50.12103271,95.06473541,-0.30365,-0.02621,-8.26274161,-0.713210794,-4.487976202,7.549530816,1.333985573,0.749633294,3.039241266,1.929058833,1.985569559,13.64298495,14.50464681,-3466.169303,-3465.877262,-3466.20664,7.946844468,1.015992042,3.465426213,4.481418255,2.897639185,0.34510853
bronsted_acid_cpa_72,O=P1(NC2=CC=NC=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,3,0,-48.14691544,96.56047058,-0.3096,-0.03013,-8.42464944,-0.819879482,-4.622264461,7.604769958,1.404732087,0.711879517,2.877333436,1.934832888,1.974108899,13.648759,14.49318614,-3450.124313,-3449.825688,-3450.165395,8.126004325,1.117898735,3.504052795,4.62195153,3.048246872,0.328057419
bronsted_acid_cpa_73,O=P1(NC2=NC=CC(C(F)(F)F)=C2)OC3=[C@]([C@]4=C(C=CC=C5)C5=CC(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=C4O1)C7=CC=CC=C7C=C3C8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8,3,0,-49.71773911,95.85371399,-0.30635,-0.03102,-8.33621239,-0.844097628,-4.590155009,7.492114762,1.406113205,0.711180292,2.965770486,1.951985502,2.001757752,13.66591162,14.520835,-3787.224396,-3786.929893,-3787.26667,8.013838934,1.150334724,3.431752105,4.582086829,3.05900879,0.326903278
bronsted_acid_cpa_74,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C(OC)C=C3)C=C4C(C=CC=C4)=[C@@]2[C@@]5=C(O1)C(C6=CC=C(OC)C=C6)=CC7=CC=CC=C75,3,0,-50.33248138,85.5246582,-0.28109,-0.01152,-7.648852426,-0.313475328,-3.981163877,7.335377098,1.080357942,0.92561915,3.65313045,1.888597686,1.971791751,13.6025238,14.490869,-2969.402779,-2969.130238,-2969.425892,7.416222168,0.628937088,3.39364254,4.022579628,2.384038194,0.419456367
bronsted_acid_cpa_75,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=CC=C3)C=C4C(CCCC4)=[C@@]2[C@@]5=C(O1)C(C6=CC=CC=C6)=CC7=C5CCCC7,3,0,-11.84898186,99.81479645,-0.29974,0.00762,-8.156345036,0.207350868,-3.974497084,8.363695904,0.944356852,1.058921739,3.14563784,1.885236587,1.956430254,13.5991627,14.4755075,-2745.199136,-2744.910392,-2745.202322,7.857128481,0.086695521,3.88521648,3.971912001,2.030271032,0.492545076
bronsted_acid_cpa_76,O=S1(OC2=C(C3=C(C=CC=C4)C4=CC(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=C3OS(N1)(=O)=O)C6=CC=CC=C6C=C2C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)=O,3,0,-52.5312767,91.76521301,-0.31702,-0.03372,-8.626558028,-0.917568408,-4.772063218,7.70898962,1.477015049,0.677041172,2.675424848,1.905256169,1.942579548,13.61918228,14.46165679,-3882.990446,-3882.683538,-3883.036504,8.351396351,1.253302661,3.549046845,4.802349506,3.249120367,0.307775609
bronsted_acid_cpa_77,O=S(C1=[C@]([C@]2=C(C=CC=C3)C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=C2S5(=O)=O)C6=CC=CC=C6C=C1C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)(N5)=O,3,0,-52.96134567,92.19710541,-0.32189,-0.04203,-8.759077546,-1.143695142,-4.951386344,7.615382404,1.609651717,0.621252405,2.54290533,1.891083525,1.932969974,13.60500964,14.45204722,-3732.521471,-3732.209095,-3732.576665,8.500188286,1.501906012,3.499141137,5.001047149,3.573801628,0.279814076
bronsted_acid_cpa_78,S=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=C(C(C)(C)C)C=C3)C=C4C(CCCC4)=[C@@]2[C@@]5=C(O1)C(C6=CC=C(C(C)(C)C)C=C6)=CC7=C5CCCC7,3,0,43.20993805,127.9903107,-0.29435,0.01534,-8.00967559,0.417422876,-3.796126357,8.427098466,0.855014058,1.169571413,3.292307286,2.001542212,2.057177687,13.71546833,14.57625493,-3382.678305,-3382.396636,-3382.676068,7.664607827,-0.060871902,3.862739864,3.801867962,1.870977662,0.534479925
bronsted_acid_cpa_79,S=P1(NS(=O)(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-83.10279846,10.82097054,-0.29561,-0.01065,-8.043961954,-0.28980141,-4.166881682,7.754160544,1.119586244,0.893187109,3.258020922,1.695037253,1.794716991,13.40896337,14.31379424,-2601.185231,-2600.8973,-2601.203728,7.835005613,0.503329266,3.665838174,4.16916744,2.370802572,0.421798091
bronsted_acid_cpa_8,O=[P@]1(O)OC2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C=C4C(CCCC4)=C2C5=C(O1)[C@@]([C@@]6=C(C(C)C)C=C(C(C)C)C=C6C(C)C)=CC7=C5CCCC7,3,0,67.23022461,131.9638672,-0.29286,0.01812,-7.969130604,0.493070568,-3.738030018,8.462201172,0.825604836,1.211233216,3.332852272,2.08948891,2.145025363,13.80341502,14.66410261,-2587.075027,-2586.797466,-2587.071791,7.552823395,-0.08805609,3.820439743,3.732383652,1.823178569,0.548492625
bronsted_acid_cpa_80,O=P1(NS(=O)(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-82.82236481,11.00810337,-0.30394,-0.01871,-8.270632916,-0.509125294,-4.389879105,7.761507622,1.241449438,0.805510051,3.03134996,1.700687985,1.784478648,13.4146141,14.30355589,-2278.230938,-2277.933753,-2278.256964,8.086819909,0.708203897,3.689308006,4.397511903,2.620831725,0.381558263
bronsted_acid_cpa_81,O=S(C1=[C@]([C@]2=C(C=CC=C3)C3=CC=C2S4(=O)=O)C5=CC=CC=C5C=C1)(N4)=O,3,0,-84.42236328,9.551094055,-0.31214,-0.02902,-8.493766396,-0.789674828,-4.641720612,7.704091568,1.398319974,0.7151439,2.80821648,1.655005845,1.745524373,13.36893196,14.26460162,-1922.017876,-1921.711828,-1922.055268,8.327994547,1.017488669,3.655252939,4.672741608,2.986730946,0.334814223
bronsted_acid_cpa_82,O=S(C(C=C1)=[C@]([C@]2=C(CCCC3)C3=CC=C2S4(=O)=O)C5=C1CCCC5)(N4)=O,3,0,-4.626089096,35.66369247,-0.33423,0.00246,-9.094866222,0.066940044,-4.513963089,9.161806266,1.112000307,0.899280327,2.207116654,1.713540506,1.761744672,13.42746662,14.28082192,-1926.878908,-1926.554007,-1926.886068,8.841011071,0.194833624,4.323088724,4.517922348,2.360768382,0.423590899
bronsted_acid_cpa_83,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)OP(OC2(C5=CC=CC=C5)C6=CC=CC=C6)(NS(=O)(C(F)(F)F)=O)=O)O1,3,0,10.65511227,111.6479797,-0.3245,0.0217,-8.8300993,0.59048738,-4.11980596,9.42058668,0.900835676,1.110080369,2.471883576,1.888158159,1.947955003,13.60208427,14.46703225,-2857.50903,-2857.192363,-2857.497496,8.616952404,-0.313856288,4.465404346,4.151548058,1.929875768,0.518168069
bronsted_acid_cpa_84,O=P1(NP(C2=CC=C(C(F)(F)F)C=C2)(C3=CC=C(C(F)(F)F)C=C3)=O)OC4=CC=C5C(C=CC=C5)=[C@@]4[C@@]6=C(O1)C=CC7=CC=CC=C76,3,0,-52.97477341,84.10174561,-0.30171,-0.01747,-8.209951494,-0.475383158,-4.342667326,7.734568336,1.219121655,0.820262683,3.092031382,1.862581521,1.925887891,13.57650764,14.44496514,-2946.070831,-2945.777565,-2946.09765,7.980178432,0.729782537,3.625197948,4.354980485,2.615837162,0.382286793
bronsted_acid_cpa_85,O=P1(NP(C2=CC=CC=C2)(C3=CC=CC=C3)=O)OC4=CC=C5C(C=CC=C5)=[C@@]4[C@@]6=C(O1)C=CC7=CC=CC=C76,3,0,-52.80263138,80.45191956,-0.29503,-0.01021,-8.028179342,-0.277828394,-4.153003868,7.750350948,1.112687751,0.898724731,3.273803534,1.821771163,1.900892888,13.53569728,14.41997013,-2271.864646,-2271.578057,-2271.883877,7.798487915,0.523302433,3.637592741,4.160895174,2.379739828,0.420214003
bronsted_acid_cpa_86,O=P1(S)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-83.51184845,7.44621563,-0.29392,-0.00827,-7.997974688,-0.225038278,-4.111506483,7.77293641,1.08739379,0.919630045,3.304008188,1.627088896,1.744231477,13.34101501,14.26330872,-1735.337961,-1735.050595,-1735.352967,7.819631172,0.408334268,3.705648452,4.11398272,2.283656159,0.437894293
bronsted_acid_cpa_87,O=P1(O)OC2=CC=CC=C2C3=C(O1)C=CC=C3,3,0,-11.50444412,-114.038208,-0.3174,0.01153,-8.63689836,0.313747442,-4.161575459,8.950645802,0.967455907,1.033638839,2.665084516,1.474634186,1.597678796,13.1885603,14.11675604,-1105.118729,-1104.804785,-1105.110257,8.542855761,-0.230534981,4.386695371,4.15616039,1.968870383,0.507905451
bronsted_acid_cpa_88,O=P1(NS(=O)(C2=CC=CC=C2)=O)OC3=CC=C4C(C=CC=C4)=[C@@]3[C@@]5=C(O1)C=CC6=CC=CC=C65,3,0,-70.15908051,28.93081856,-0.29853,-0.0131,-8.123419242,-0.35646934,-4.239944291,7.766949902,1.157283607,0.864092427,3.178563634,1.753830446,1.838267062,13.46775656,14.35734431,-2172.203535,-2171.912441,-2172.224495,7.921075272,0.570350944,3.675362164,4.245713108,2.452286195,0.407782747
bronsted_acid_cpa_89,O=P1(NC(C(F)(F)F)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-82.20133972,11.17538738,-0.30127,-0.01499,-8.197978478,-0.407898886,-4.302938682,7.790079592,1.188388455,0.841475694,3.104004398,1.689518462,1.775542679,13.40344458,14.29461992,-1842.942307,-1842.647488,-1842.964149,8.022437737,0.594351399,3.714043169,4.308394568,2.498929456,0.40017136
bronsted_acid_cpa_9,O=P1(O)OC2=C(C3=C(C=CC=C4)C4=CC=C3)C=C5C(CCCC5)=C2C6=C(O1)C(C7=CC=CC8=C7C=CC=C8)=CC9=C6CCCC9,3,0,-1.679851413,119.5796127,-0.28164,0.01119,-7.663818696,0.304495566,-3.679661565,7.968314262,0.84960939,1.177011474,3.63816418,1.908729975,2.023081616,13.62265609,14.54215886,-2186.628915,-2186.354987,-2186.62857,7.453964379,-0.009387933,3.731676156,3.722288223,1.856461954,0.538659033
bronsted_acid_cpa_90,O=P1(NS(=O)(C)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-74.82371521,9.979107857,-0.29849,-0.01341,-8.122330786,-0.364904874,-4.24361783,7.757425912,1.160713134,0.861539316,3.17965209,1.695725573,1.791772844,13.40965169,14.31085009,-1980.468746,-1980.177238,-1980.489448,7.932340791,0.563330403,3.684505194,4.247835597,2.448647282,0.408388749
bronsted_acid_cpa_91,O=P1(NC(C2=CC=CC=C2)=O)OC3=CC=C4C(C=CC=C4)=[C@@]3[C@@]5=C(O1)C=CC6=CC=CC=C65,3,0,-69.96465302,29.57618523,-0.29529,-0.00909,-8.035254306,-0.247351626,-4.141302966,7.78790268,1.101091716,0.908189559,3.26672857,1.743251399,1.83441154,13.45717751,14.35348879,-1736.904401,-1736.616594,-1736.92113,7.8316314,0.455219511,3.688205945,4.143425455,2.327415383,0.429661163
bronsted_acid_cpa_92,O=P1(NC(C)=O)OC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(O1)C=CC5=CC=CC=C54,3,0,-74.93361664,10.20772457,-0.29515,-0.00902,-8.03144471,-0.245446828,-4.138445769,7.785997882,1.099841898,0.90922159,3.270538166,1.684920744,1.788579081,13.39884686,14.30765633,-1545.171936,-1544.883474,-1545.18773,7.849454867,0.429776852,3.709839008,4.139615859,2.309590716,0.432977147
bronsted_acid_cpa_93,C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC=C5)OP(=O)(OC6=C(C=CC1=C36)C7=CC=CC=C7)NS(=O)(=O)C(F)(F)F,3,0,-48.18779373,76.84277344,-0.30309,0.01916,-8.247503226,0.521370424,-3.863066401,8.76887365,0.85092354,1.175193719,3.05447965,1.82760683,1.908086562,13.54153294,14.42716381,-2627.236382,-2626.941616,-2627.227544,8.020995532,-0.240494353,4.130744943,3.89025059,1.831878978,0.54588759
bronsted_acid_cpa_94,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4OP(=O)(OC3=C7C(=C2)C=CC8=CC=CC=C87)NS(=O)(=O)C(F)(F)F)C9=CC=CC=C9,3,0,-24.41691208,109.7303772,-0.28768,-0.0139,-7.828175552,-0.37823846,-4.103207006,7.449937092,1.129963081,0.884984666,3.473807324,1.915194064,1.976015205,13.62912018,14.49509245,-3047.617897,-3047.338425,-3047.642401,7.604824381,0.666788146,3.469018118,4.135806263,2.465379665,0.405617039
bronsted_acid_cpa_95,O=S(OC1=C(C2(C3=C(OS4(=O)=O)C(C5=CC=CC=C5)=CC=C3CC2)CC6)C6=CC=C1C7=CC=CC=C7)(N4)=O,3,0,-47.67158508,75.83039856,-0.30032,0.01233,-8.172127648,0.335516562,-3.918305543,8.50764421,0.90231314,1.108262703,3.129855228,1.809175845,1.896936057,13.52310196,14.4160133,-2421.482018,-2421.191,-2421.480216,7.919007205,-0.049034943,3.984021074,3.934986131,1.943277353,0.514594583
bronsted_acid_cpa_96,O=P1(NS(=O)(C(F)(F)F)=O)OC2=C(C3=CC=CC=C3)C=C4C(OCO4)=[C@@]2[C@@]5=C(O1)C(C6=CC=CC=C6)=CC7=C5OCO7,3,0,-71.26969147,27.7855072,-0.2933,0.0056,-7.98110362,0.15238384,-3.91435989,8.13348746,0.941921496,1.061659602,3.320879256,1.795654204,1.892231244,13.50958032,14.41130849,-2810.158318,-2809.874105,-2810.163826,7.733833628,0.149880391,3.791976618,3.94185701,2.048830761,0.488083261
bronsted_acid_cpa_97,C1=CC=C(C=C1)C2=C3C4=C(C=C5C=CC6=CC=CC=C6C5=C4S(=O)(=O)NS(=O)(=O)C3=C7C(=C2)C=CC8=CC=CC=C87)C9=CC=CC=C9,3,0,-24.65812492,109.2398987,-0.2758,-0.06224,-7.50490412,-1.693637536,-4.599270828,5.811266584,1.820024245,0.54944323,3.797078756,1.910639157,1.986587139,13.62456527,14.50566438,-2691.325067,-2691.061361,-2691.405952,7.175809448,2.200994089,2.48740768,4.688401769,4.418477784,0.226322288
bronsted_acid_cpa_98,O=S(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)C42C5=C6C(C7=CC=CC=C7)=CC=C5CC4)(NS(=O)6=O)=O,3,0,-47.78051376,75.76068115,-0.31042,0.00584,-8.446962788,0.158914576,-4.144024106,8.605877364,0.997744626,1.002260472,2.855020088,1.797322437,1.851881082,13.51124855,14.37095833,-2271.00706,-2270.700516,-2271.009396,8.341491402,0.06356583,4.138962786,4.202528616,2.133535342,0.468705617
bronsted_acid_cpa_99,O=P1(NS(C2=C(F)C(F)=C(F)C(F)=C2F)(=O)=O)OC3=C(C4=CC=CC=C4)C=C5C(C=CC=C5)=C3C6=C(O1)C(C7=CC=CC=C7)=CC8=CC=CC=C86,3,0,-52.17509842,88.7529068,-0.29401,-0.01413,-8.000423714,-0.384497082,-4.192460398,7.615926632,1.153945215,0.866592267,3.301559162,1.884806651,1.973387923,13.59873277,14.49246517,-3130.54165,-3130.257822,-3130.566745,7.723357239,0.682870083,3.520243578,4.203113661,2.509224725,0.39852947
bronsted_acid_diol_1,O=S(N[C@H](C1=CC=CC=C1)[C@H](NS(=O)(C(F)(F)F)=O)C2=CC=CC=C2)(C(F)(F)F)=O,1,0,-26.82777977,-36.43297577,-0.33891,0.01802,-9.222215574,0.490349428,-4.365933073,9.712565002,0.981273824,1.019083538,2.079767302,1.679866573,1.736587725,13.39379269,14.25566497,-2424.124645,-2423.79084,-2424.103715,9.083301377,-0.569534602,4.82641799,4.256883388,1.877277954,0.532686168
bronsted_acid_diol_10,OC1=C(C2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(O)C(C5=CC=CC=C5)=CC6=CC=CC=C64,1,0,-56.65891266,81.27046204,-0.27608,0.00092,-7.512523312,0.025034488,-3.743744412,7.5375578,0.929719055,1.075593745,3.789459564,1.775899663,1.942502864,13.48982578,14.46158011,-1383.154815,-1382.890139,-1383.149158,7.202204506,-0.15393489,3.678069698,3.524134808,1.688321207,0.592304353
bronsted_acid_diol_100,O=C(C(C(C1=CC=CC=C1)=C2)=[C@@]([C@@]3=C(CCCC4)C4=CC(C5=CC=CC=C5)=C3C(NS(=O)(C(F)(F)F)=O)=O)C6=C2CCCC6)NS(=O)(C(F)(F)F)=O,1,0,9.66118145,119.4459991,-0.30943,-0.00344,-8.420023502,-0.093607216,-4.256815359,8.326416286,1.088131819,0.919006303,2.881959374,1.934985452,1.987771888,13.64891157,14.50684913,-3346.425649,-3346.128679,-3346.444243,8.080969458,0.505968772,3.787500343,4.293469115,2.4335149,0.410928242
bronsted_acid_diol_101,O=C(C1=C(C2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(C(O)=O)C(C5=CC=CC=C5)=CC6=CC=CC=C64)O,1,0,-51.04901886,82.24437714,-0.30324,-0.015,-8.251584936,-0.408171,-4.329877968,7.843413936,1.195132845,0.836727067,3.05039794,1.807541132,1.870332005,13.52146725,14.38940925,-1609.852715,-1609.553971,-1609.874005,8.129242482,0.579330706,3.774955888,4.354286594,2.511262688,0.398206052
bronsted_acid_diol_102,O=C(C1=C(C2=CC=CC=C2)C=C3C(CCCC3)=C1C4=C(C(O)=O)C(C5=CC=CC=C5)=CC6=C4CCCC6)O,1,0,0.605332315,115.3537674,-0.30829,0.00587,-8.389002506,0.159730918,-4.114635794,8.548733424,0.990218485,1.009878138,2.91298037,1.855480663,1.922385378,13.56940678,14.44146262,-1614.707553,-1614.408875,-1614.710778,8.127446529,0.087756765,4.019844882,4.107601647,2.09863711,0.476499722
bronsted_acid_diol_103,O=C(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)[C@@]42C5=C(C(NS(=O)(C(F)(F)F)=O)=O)C(C6=CC=CC=C6)=CC=C5CC4)NS(=O)(C(F)(F)F)=O,1,0,-28.94643974,100.1870728,-0.3074,-0.0009,-8.36478436,-0.02449026,-4.19463731,8.3402941,1.054817849,0.948030981,2.937198516,1.885890615,1.956860205,13.59981673,14.47593745,-3228.464255,-3228.167599,-3228.477756,8.072425078,0.367381111,3.852521984,4.219903095,2.311159054,0.432683332
bronsted_acid_diol_104,O=C(C1=C(C(CC2)=CC=C1C3=CC=CC=C3)[C@@]42C5=C(C(O)=O)C(C6=CC=CC=C6)=CC=C5CC4)O,1,0,-25.18646812,85.15937805,-0.29774,0.00679,-8.101922236,0.184765406,-3.958578415,8.286687642,0.945513077,1.057626831,3.20006064,1.795634136,1.89336238,13.50956025,14.41243963,-1496.762337,-1496.473454,-1496.765362,7.860910866,0.082314485,3.889298191,3.971612675,2.027834647,0.493136855
bronsted_acid_diol_105,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC(C(F)(F)F)=O,1,0,11.60614204,111.7310562,-0.32273,0.03665,-8.781935122,0.99729781,-3.892318656,9.779232932,0.77460802,1.290975531,2.520047754,1.860683327,1.918972262,13.57460944,14.43804951,-1950.753245,-1950.43647,-1950.724046,8.619891235,-0.794545668,4.707218452,3.912672783,1.626120443,0.614960598
bronsted_acid_diol_106,OC(C1=CC=CC(C)=C1)(C2=CC=CC(C)=C2)[C@@H]3OC(C)(C)O[C@H]3C(C4=CC=CC(C)=C4)(C5=CC=CC(C)=C5)O,1,0,35.08118057,117.9415207,-0.30553,0.03658,-8.313899042,0.995393012,-3.659253015,9.309292054,0.719181037,1.390470477,2.988083834,1.900636687,2.018390309,13.6145628,14.53746755,-1657.581506,-1657.283951,-1657.553591,8.096888127,-0.759606231,4.428247179,3.668640948,1.519667474,0.658038694
bronsted_acid_diol_107,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,1,0,13.6888628,111.9542847,-0.30983,0.03158,-8.430908062,0.859336012,-3.785786025,9.290244074,0.771356259,1.29641782,2.871074814,1.873782309,1.93683588,13.58770842,14.45591313,-2366.158206,-2365.857053,-2366.133966,8.194794744,-0.659604336,4.42719954,3.767595204,1.603132352,0.623778816
bronsted_acid_diol_108,CC1(C)O[C@@H]2[C@H](C(C3=CC=CC=C3)(C4=CC=CC=C4)NS(NC2(C5=CC=CC=C5)C6=CC=CC=C6)(=O)=O)O1,1,0,13.18512249,108.7468338,-0.32259,0.03592,-8.778125526,0.977433488,-3.900346019,9.755559014,0.779693867,1.282554657,2.52385735,1.851805682,1.899651241,13.5657318,14.41872849,-2008.001491,-2007.685447,-2007.972192,8.599999702,-0.797266809,4.698633255,3.901366447,1.619690166,0.617402032
bronsted_acid_diol_109,NC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)N[S@@](C(F)(F)F)=O,1,0,16.68374634,110.2581787,-0.31754,0.03663,-8.640707956,0.996753582,-3.821977187,9.637461538,0.757850475,1.319521505,2.66127492,1.872008019,1.932607231,13.58593413,14.45168448,-2271.067405,-2270.752843,-2271.036814,8.559672407,-0.832423937,4.696048172,3.863624235,1.589378098,0.62917691
bronsted_acid_diol_11,OC(C=C1)=C(C2=C(CCCC3)C3=CC=C2OC)C4=C1CCCC4,1,0,-4.406699181,34.05533218,-0.27973,0.05415,-7.611844922,1.47349731,-3.069173806,9.085342232,0.518407981,1.928982647,3.690137954,1.687781941,1.875041992,13.40170806,14.39411924,-965.198324,-964.926493,-965.150923,7.396902073,-1.289847571,4.343374822,3.053527251,1.073362196,0.931651966
bronsted_acid_diol_110,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)N[S@](C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)NCNC(C)C)O1,1,0,62.48272324,120.58741,-0.27977,0.03349,-7.612933378,0.911309786,-3.350811796,8.524243164,0.658588656,1.518398459,3.689049498,1.987117301,2.871777387,13.70104342,15.39085463,-2601.619331,-2601.355075,-2601.592958,7.190775718,-0.717646252,3.954210985,3.236564733,1.324581732,0.754955301
bronsted_acid_diol_111,OC(C1=C(F)C(F)=C(F)C(F)=C1F)(C2=C(F)C(F)=C(F)C(F)=C2F)[C@@H]3OC(C)(C)O[C@H]3C(C4=C(F)C(F)=C(F)C(F)=C4F)(C5=C(F)C(F)=C(F)C(F)=C5F)O,1,0,-49.70583725,91.71634674,-0.34362,-0.00726,-9.350381268,-0.197554764,-4.773968016,9.152826504,1.245012708,0.803204653,1.951601608,1.839062531,1.857105889,13.55298865,14.37618313,-3485.255481,-3484.90318,-3485.270422,9.586603431,0.406565527,4.590018952,4.996584479,2.719580978,0.367703704
bronsted_acid_diol_112,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,1,0,16.27115631,111.9179153,-0.30907,0.02952,-8.410227398,0.803280528,-3.803473435,9.213507926,0.78506527,1.27377944,2.891755478,1.872555867,2.064865043,13.58648198,14.58394229,-2689.109243,-2688.806278,-2689.080663,8.244101801,-0.777701812,4.510901807,3.733199994,1.544788913,0.647337634
bronsted_acid_diol_113,NC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NS(=O)(C(F)(F)F)=O,1,0,18.65381813,112.3757935,-0.31237,0.03741,-8.500025018,1.017978474,-3.741023272,9.518003492,0.735199096,1.360175775,2.801957858,1.876543574,1.933295487,13.59046969,14.45237273,-2346.269847,-2345.966334,-2346.24122,8.259013648,-0.778980748,4.518997198,3.74001645,1.547657858,0.646137643
bronsted_acid_diol_114,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)NS(=O)(C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)SC)O1,1,0,17.38144112,112.2467804,-0.2998,0.01841,-8.15797772,0.500961874,-3.828507923,8.658939594,0.846378056,1.181505113,3.144005156,1.894706779,2.546001643,13.60863289,15.06507889,-2728.406432,-2728.116883,-2728.398835,7.879033659,-0.206725006,4.042879332,3.836154327,1.819999907,0.549450578
bronsted_acid_diol_115,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O,1,0,16.42709541,112.544426,-0.31437,0.03336,-8.554447818,0.907772304,-3.823337757,9.462220122,0.772435613,1.294606286,2.747535058,1.868124479,1.92149554,13.58205059,14.44057279,-2253.825959,-2253.519847,-2253.800631,8.329736077,-0.689210339,4.509473208,3.820262869,1.618194378,0.617972732
bronsted_acid_diol_116,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O,1,0,16.30625153,113.4981689,-0.31241,0.02971,-8.501113474,0.808450694,-3.84633139,9.309564168,0.794573457,1.258536881,2.800869402,1.867963054,1.926806025,13.58188917,14.44588327,-1930.866926,-1930.562758,-1930.845248,8.276837115,-0.589888729,4.433362922,3.843474193,1.666037062,0.600226743
bronsted_acid_diol_117,CC1(C)O[C@@H](C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(C(F)(F)F)=O)[C@@H](C(C4=CC=CC=C4)(C5=CC=CC=C5)NC(C(F)(F)F)=O)O1,1,0,19.95656586,113.0701141,-0.32731,0.02077,-8.906563334,0.565180778,-4.170691278,9.471744112,0.918239847,1.089040083,2.395419542,1.905042805,1.949166118,13.61896892,14.46824336,-2361.435395,-2361.117876,-2361.423743,8.640136517,-0.317067233,4.478601875,4.161534642,1.933457255,0.517208228
bronsted_acid_diol_118,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)O,1,0,15.19961834,111.4855728,-0.30566,0.03546,-8.317436524,0.964916244,-3.67626014,9.282352768,0.72798831,1.37364843,2.984546352,1.829045111,2.376959357,13.54297123,14.8960366,-1823.249758,-1822.951113,-1823.222077,8.126548553,-0.753238763,4.439893658,3.686654895,1.53060246,0.65333751
bronsted_acid_diol_119,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC,1,0,15.36946201,112.6886215,-0.31189,0.0405,-8.486963546,1.1020617,-3.692450923,9.589025246,0.710926996,1.40661419,2.81501933,1.847867603,1.908663812,13.56179372,14.42774106,-1862.556356,-1862.251968,-1862.520999,8.282823623,-0.96211347,4.622468546,3.660355077,1.44924721,0.690013404
bronsted_acid_diol_12,OC(C(Br)=C1)=C(C2=C(CCCC3)C3=CC(Br)=C2OC)C4=C1CCCC4,1,0,-4.796138763,34.59952927,-0.30026,0.0334,-8.170494964,0.90886076,-3.630817102,9.079355724,0.72597843,1.377451393,3.131487912,1.695053388,1.829215627,13.4089795,14.34829287,-6112.428839,-6112.138291,-6112.405093,7.906217847,-0.646161904,4.276189876,3.630027972,1.540752803,0.64903338
bronsted_acid_diol_120,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OC(C)C,1,0,32.716465,116.2090225,-0.29745,0.04087,-8.09403093,1.112129918,-3.490950506,9.206160848,0.661879346,1.510849382,3.207951946,1.882122432,2.158606186,13.59604855,14.67768343,-1941.19337,-1940.903071,-1941.16002,7.899442209,-0.90750019,4.403471199,3.495971009,1.387747614,0.720592124
bronsted_acid_diol_121,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)OCC6=CC=CC=C6,1,0,33.96434402,118.1792068,-0.30099,0.03557,-8.190359286,0.967909498,-3.611224894,9.158268784,0.711976551,1.40454064,3.11162359,1.904020376,1.997374628,13.61794649,14.51645187,-2093.613731,-2093.320556,-2093.585882,7.977702195,-0.757810279,4.367756237,3.609945958,1.491808278,0.670327424
bronsted_acid_diol_122,SC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)N(C)C,1,0,32.7077446,116.2014618,-0.28756,0.03826,-7.824910184,1.041108164,-3.39190101,8.866018348,0.648825212,1.541247137,3.477072692,1.869488479,1.988962854,13.58341459,14.5080401,-1881.981559,-1881.685014,-1881.951042,8.069404613,-0.830410294,4.449907453,3.61949716,1.472026084,0.679335788
bronsted_acid_diol_123,O=S(N[C@H]1[C@H](NS(=O)(C(F)(F)F)=O)CCCC1)(C(F)(F)F)=O,1,0,49.74116516,-88.25632477,-0.37881,0.06691,-10.30795043,1.820714774,-4.24361783,12.12866521,0.742385579,1.347008924,0.994032442,1.614100471,1.568780955,13.32802659,14.0878582,-2118.085485,-2117.711379,-2118.023878,10.17994801,-1.67641272,5.928180364,4.251767644,1.524711378,0.655861834
bronsted_acid_diol_124,O=S(N[C@@H](C1=CC=CC=C1)[C@@H](NS(=O)(C(F)(F)F)=O)C2=CC=CC=C2)(C(F)(F)F)=O,1,0,-26.54747009,-36.42383575,-0.33527,0.02424,-9.123166078,0.659604336,-4.231780871,9.782770414,0.91528108,1.09256055,2.178816798,1.674181355,1.756994328,13.38810747,14.27607157,-2424.111727,-2423.781019,-2424.092762,8.999027671,-0.516064201,4.757545936,4.241481735,1.890698225,0.528905135
bronsted_acid_diol_125,OC1=CC=CC=C1,1,0,47.65990448,-131.8171539,-0.30432,0.05225,-8.280973248,1.42179565,-3.429588799,9.702768898,0.60611973,1.649839051,3.021009628,1.190623207,1.583617841,12.90454932,14.10269509,-307.479404,-307.167497,-307.422139,8.48742614,-1.558260821,5.02284348,3.464582659,1.194874283,0.836908129
bronsted_acid_diol_126,CS(=O)(O)=O,1,0,52.77791977,-129.8563385,-0.4085,0.08665,-11.1158569,2.35786781,-4.378994545,13.47372471,0.711592141,1.405299388,0.186125976,1.182866131,0.980372078,12.89679225,13.49944932,-664.412778,-663.984337,-664.32937,11.65847943,-2.269648451,6.964063939,4.694415488,1.582232513,0.632018361
bronsted_acid_diol_127,OC1=C(C2(O)C3=C(C=CC=C3)C4=C2C=CC=C4)C=C5C(C=CC=C5)=C1C6=C(O)C(C7(O)C8=C(C=CC=C8)C9=C7C=CC=C9)=CC%10=CC=CC=C%106,1,0,20.30047798,137.234375,-0.27836,-0.00487,-7.574565304,-0.132519518,-3.853542411,7.442045786,0.997695361,1.002309963,3.727417572,1.922911816,2.038403858,13.63683793,14.5574811,-2071.948748,-2071.683296,-2071.962245,7.223320553,0.367272266,3.428024144,3.795296409,2.100958778,0.475973165
bronsted_acid_diol_128,OC1=C(C(C2=CC=CC=C2)(O)C3=CC=CC=C3)C=C4C(C=CC=C4)=C1C5=C(O)C(C(C6=CC=CC=C6)(O)C7=CC=CC=C7)=CC8=CC=CC=C85,1,0,22.80898094,134.7601318,-0.29043,0.00664,-7.903006902,0.180683696,-3.861161603,8.083690598,0.922138765,1.084435487,3.398975974,1.941582473,2.0321708,13.65550859,14.55124805,-2074.33203,-2074.05457,-2074.333636,7.550075044,0.043701508,3.753186768,3.796888276,1.920549319,0.520684364
bronsted_acid_diol_129,OC1=C(C(C2=CC=CC=C2)(O)C3=CC=CC=C3)C=C4C(CCCC4)=C1C5=C(O)C(C(C6=CC=CC=C6)(O)C7=CC=CC=C7)=CC8=C5CCCC8,1,0,40.15090179,129.3572083,-0.28509,0.02643,-7.757698026,0.719197302,-3.519250362,8.476895328,0.730522357,1.368883499,3.54428485,1.977176968,2.086035333,13.69110308,14.60511258,-2079.198317,-2078.92909,-2079.180712,7.326043588,-0.479056697,3.902550143,3.423493446,1.501621625,0.665946723
bronsted_acid_diol_13,OC1=C(C2=C(C)C=C(C)C=C2C)C=C3C(CCCC3)=C1C4=C(O)[C@@]([C@@]5=C(C)C=C(C)C=C5C)=CC6=C4CCCC6,1,0,40.68686295,126.16185,-0.27866,0.03836,-7.582728724,1.043829304,-3.26944971,8.626558028,0.619557729,1.614054595,3.719254152,1.926175015,2.04973726,13.64010113,14.56881451,-1623.932897,-1623.668435,-1623.907314,7.196381267,-0.696149246,3.946265256,3.25011601,1.33838622,0.747168482
bronsted_acid_diol_130,OC1=C(C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)(O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C=C4C(C=CC=C4)=C1C5=C(O)C(C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)(O)C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)=CC8=CC=CC=C85,1,0,26.05603981,141.6954651,-0.30638,-0.02152,-8.337028732,-0.585589328,-4.46130903,7.751439404,1.283844021,0.778910821,2.964954144,2.053673028,2.086186306,13.76759914,14.60526355,-4771.169864,-4770.875855,-4771.201432,8.000396503,0.859009475,3.570693514,4.429702989,2.747683117,0.363942987
bronsted_acid_diol_131,Oc1c(cc2c(cccc2)c1c1c(O)c(cc2ccccc12)I)I,1,0,-82.9576416,5.014120579,-0.28632,-0.00621,-7.791168048,-0.168982794,-3.980075421,7.622185254,1.039137716,0.962336353,3.510814828,1.603300519,1.773767434,13.31722663,14.29284468,-1515.41073,-1515.119744,-1515.426997,7.918136441,0.442647844,3.737744298,4.180392142,2.337730603,0.427765286
bronsted_acid_diol_132,Oc1c(c2ccc(cc2)c2ccccc2)cc2c(cccc2)c1c1c(O)c(c2ccc(cc2)c2ccccc2)cc2ccccc12,1,0,-19.32486725,110.4643631,-0.27511,-0.00477,-7.486128254,-0.129798378,-3.807963316,7.356329876,0.985585534,1.014625282,3.815854622,1.902807696,2.035963744,13.61673381,14.55504099,-1845.264001,-1845.00092,-1845.263922,7.158802323,-0.002149701,3.580476012,3.578326311,1.788088951,0.559256294
bronsted_acid_diol_133,Oc1c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc2c(cccc2)c1c1c(O)c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc2ccccc12,1,0,-52.97031021,93.40291595,-0.29388,-0.02307,-7.996886232,-0.627766998,-4.312326615,7.369119234,1.261762786,0.792541998,3.305096644,1.866602288,1.961613538,13.5805284,14.48069078,-2731.567959,-2731.285889,-2731.60039,7.675519598,0.882492913,3.396513342,4.279006256,2.695395644,0.371003048
bronsted_acid_diol_134,Oc1c(c2c3ccccc3cc(c3ccc4ccccc4c3)c2O)c2c(cccc2)cc1c1cc2ccccc2cc1,1,0,-20.40517235,109.5114822,-0.27321,-0.00896,-7.434426594,-0.243814144,-3.839120369,7.19061245,1.024867166,0.975736206,3.867556282,1.859582651,2.005971637,13.57350877,14.52504888,-1690.433325,-1690.170695,-1690.450406,7.146529982,0.464797923,3.340866029,3.805663953,2.167563439,0.461347512
bronsted_acid_diol_135,Oc1c(c2c3CCCCc3cc(Br)c2O)c2c(CCCC2)cc1Br,1,0,-5.9842453,35.20311737,-0.29113,0.0263,-7.922054882,0.71565982,-3.603197531,8.637714702,0.751531678,1.3306159,3.379927994,1.67217466,1.838555343,13.38610077,14.35763259,-6073.132699,-6072.850622,-6073.117285,7.675710078,-0.41943652,4.047573299,3.628136779,1.626082533,0.614974935
bronsted_acid_diol_14,OC1=C(C2=CC(C)=CC(C)=C2)C=C3C(CCCC3)=C1C4=C(O)C(C5=CC(C)=CC(C)=C5)=CC6=C4CCCC6,1,0,1.218078613,119.2260208,-0.27056,0.0258,-7.362316384,0.70205412,-3.330131132,8.064370504,0.687578364,1.454379678,3.939666492,1.894283206,2.024873532,13.60820932,14.54395078,-1545.289979,-1545.032002,-1545.274621,7.019915338,-0.417912681,3.718914009,3.301001328,1.465025777,0.682581847
bronsted_acid_diol_15,OC1=C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=C3C(CCCC3)=C1C4=C(O)C(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=CC6=C4CCCC6,1,0,-42.6730957,102.2281342,-0.29744,-0.01139,-8.093758816,-0.309937846,-4.201848331,7.78382097,1.13411713,0.881743141,3.20822406,1.908047538,1.993796456,13.62197365,14.5128737,-2736.425841,-2736.14173,-2736.445632,7.731058065,0.538540817,3.596258624,4.134799441,2.376993455,0.420699518
bronsted_acid_diol_16,OC(C1=CC(C)=CC(C)=C1)(C2=CC(C)=CC(C)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(C)=CC(C)=C6)(C7=CC(C)=CC(C)=C7)O)C8=C3CCCC8,1,0,74.83937836,135.4938812,-0.28519,0.04023,-7.760419166,1.094714622,-3.332852272,8.855133788,0.62720138,1.594384247,3.54156371,2.064806359,2.131843069,13.77873247,14.65092031,-2243.280454,-2243.00965,-2243.250522,7.368955965,-0.814491625,4.091723795,3.27723217,1.312435936,0.761941953
bronsted_acid_diol_17,OC(C1=CC(C)=C(F)C(C)=C1)(C2=CC(C)=C(F)C(C)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(C)=C(F)C(C)=C6)(C7=CC(C)=C(F)C(C)=C7)O)C8=C3CCCC8,1,0,75.00843048,135.7036133,-0.29029,0.03005,-7.899197306,0.81770257,-3.540747368,8.716899876,0.71911414,1.390599828,3.40278557,2.065415817,2.114253044,13.77934193,14.63333029,-2640.303994,-2640.028774,-2640.285186,7.489121508,-0.511792011,4.00045676,3.488664748,1.521174013,0.657386986
bronsted_acid_diol_18,O[C@@H](C(OC)=O)[C@@H](O)C(OC)=O,1,0,36.22422028,-112.2196808,-0.35577,0.05341,-9.680999778,1.453360874,-4.113819452,11.13436065,0.759967771,1.315845275,1.620983098,1.382595676,1.446144301,13.09652179,13.96522155,-686.07044,-685.70783,-686.011708,9.867125754,-1.598179945,5.732652849,4.134472905,1.490921101,0.670726304
bronsted_acid_diol_19,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3OC(C)(C)O[C@H]3C(C4=CC=CC=C4)(C5=CC=CC=C5)O,1,0,10.13905334,109.7117615,-0.31137,0.04608,-8.472813618,1.253901312,-3.609456153,9.72671493,0.669710885,1.493181644,2.829169258,1.829664395,1.903197623,13.54359051,14.42227487,-1500.308419,-1500.004046,-1500.266829,8.282415452,-1.131722126,4.707068789,3.575346663,1.357862434,0.736451628
bronsted_acid_diol_2,FC(C(C(C(F)(S(N[C@H](C1=CC=CC=C1)[C@H](NS(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(=O)=O)C2=CC=CC=C2)(=O)=O)F)(F)F)(F)F)(F)F,1,0,-63.47319031,1.216194034,-0.33691,0.01877,-9.167792774,0.510757978,-4.328517398,9.678550752,0.967916755,1.033146699,2.134190102,1.814648653,1.854322208,13.52857477,14.37339945,-3851.043585,-3850.713114,-3851.030819,8.992578569,-0.347380733,4.669979651,4.322598918,2.000529211,0.499867732
bronsted_acid_diol_20,OC(C1=CC=CC2=C1C=CC=C2)(C3=CC=CC4=C3C=CC=C4)[C@@H]5OC(C)(C)O[C@H]5C(C6=CC=CC7=C6C=CC=C7)(C8=CC=CC9=C8C=CC=C9)O,1,0,35.89940262,130.1035614,-0.28217,0.0066,-7.678240738,0.17959524,-3.749322749,7.857835978,0.894484252,1.117962667,3.623742138,1.965243538,2.054614199,13.67916965,14.57369144,-2114.837854,-2114.566291,-2114.84149,7.389609418,0.09894065,3.645334384,3.744275034,1.922950552,0.520034173
bronsted_acid_diol_21,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN([H])C4=CN=CC=C4)=CC5=CC=CC=C53,1,0,-68.31214142,31.15182877,-0.27724,0.00077,-7.544088536,0.020952778,-3.761567879,7.565041314,0.935182792,1.069309668,3.75789434,1.729261589,2.134198859,13.4431877,14.6532761,-1262.805496,-1262.53322,-1262.811466,7.409011146,0.162452058,3.623279544,3.785731602,1.977733651,0.505629259
bronsted_acid_diol_22,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(CC)C4=CN=CC=C4)=CC5=CC=CC=C53,1,0,-44.87751007,59.69966125,-0.268,0.00995,-7.2926552,0.27075343,-3.510950885,7.56340863,0.814895553,1.227151132,4.009327676,1.771331002,2.308851991,13.48525712,14.82792924,-1341.430792,-1341.173036,-1341.427461,7.013901618,-0.090641173,3.552271396,3.461630223,1.686650943,0.592890903
bronsted_acid_diol_23,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C(C)(C)C)C4=CN=CC=C4)=CC5=CC=CC=C53,1,0,-16.88602257,86.66292572,-0.26898,0.01052,-7.319322372,0.286263928,-3.516529222,7.6055863,0.812953616,1.23008248,3.982660504,1.813149512,2.541618967,13.52707563,15.06069621,-1420.056731,-1419.800675,-1420.052651,6.967642238,-0.111022512,3.539332375,3.428309863,1.660384964,0.602269968
bronsted_acid_diol_24,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(CC4=CC=CC=C4)C5=CN=CC=C5)=CC6=CC=CC=C63,1,0,-20.30548286,97.40429687,-0.27916,0.0005,-7.596334424,0.0136057,-3.791364362,7.609940124,0.944451828,1.058815251,3.705648452,1.824298646,1.953409401,13.53822476,14.47248665,-1533.162989,-1532.894127,-1533.169991,7.316111427,0.190534223,3.562788602,3.753322825,1.97702331,0.505810931
bronsted_acid_diol_25,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CN(C(C)C)C4=CN=CC=C4)=CC5=CC=CC=C53,1,0,-19.14118958,84.9161377,-0.2634,0.0043,-7.16748276,0.11700902,-3.52523687,7.28449178,0.852996706,1.172337469,4.134500116,1.793989472,2.395765296,13.50791559,14.91484254,-1380.745063,-1380.49325,-1380.747895,6.852184268,0.077062685,3.387560792,3.464623476,1.77171962,0.564423394
bronsted_acid_diol_26,OC1=[C@@]([C@@]2=C(C)C(Cl)=C(C)C=C2O)C(C)=C(Cl)C(C)=C1,1,0,-37.75124359,-32.15190887,-0.2907,0.03267,-7.91035398,0.888996438,-3.510678771,8.799350418,0.700328141,1.427902068,3.391628896,1.589019963,1.785236239,13.30294608,14.30431348,-1690.269497,-1689.984735,-1690.24529,7.748772687,-0.65870636,4.203739523,3.545033163,1.494771508,0.668998569
bronsted_acid_diol_27,OC1=CC=C2C(C=CC=C2)=C1C3=C(O)C=CC4=C3CCCC4,1,0,-50.05869293,7.92032814,-0.28049,0.00831,-7.632525586,0.226126734,-3.703199426,7.85865232,0.872521485,1.146103582,3.66945729,1.636719111,1.848224346,13.35064523,14.36730159,-923.473979,-923.199976,-923.471051,7.456005234,-0.079674979,3.767840107,3.688165127,1.80508748,0.553989771
bronsted_acid_diol_28,OC1=CC=C2C(C=CC(Br)=C2)=C1C3=C(O)C=CC4=CC(Br)=CC=C43,1,0,-82.45443726,5.854439735,-0.28545,-0.00679,-7.76749413,-0.184765406,-3.976129768,7.582728724,1.042474847,0.959255758,3.534488746,1.602662438,1.771914483,13.31658855,14.29099173,-6068.276667,-6067.99905,-6068.291526,7.554347234,0.404334193,3.575006521,3.979340713,2.214702605,0.451527893
bronsted_acid_diol_29,OC1=CC=C2C(C=CC=C2)=C1C3=C(O)C(Br)=CC4=C3CCCC4,1,0,-49.97748947,7.883841515,-0.287,0.00333,-7.8096718,0.090613962,-3.859528919,7.900285762,0.942748397,1.060728401,3.492311076,1.639928102,1.816490926,13.35385422,14.33556817,-3497.087136,-3496.808439,-3497.089809,7.583735546,0.072736072,3.755499737,3.828235809,1.951190312,0.51250767
bronsted_acid_diol_3,CC(C)(C)C1=CC(C2=[NH+][C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N2)=CC(C5=[NH+][C@H](C6=CC=CC=C6)[C@@H](C7=CC=CC=C7)N5)=C1,1,2,24.05804253,104.6832962,-0.49171,-0.2304,-13.38011749,-6.26950656,-9.824812027,7.110610934,6.787527279,0.147329058,-2.078134618,2.817629288,1.904289519,14.5315554,14.42336677,-1766.947255,-1766.458632,-1767.19143,13.2961159,6.644343595,3.325886154,9.970229749,14.94420985,0.066915549
bronsted_acid_diol_30,OC1=C(Br)C=C2C(C=CC=C2)=C1C3=C(O)C(Br)=CC4=CC=CC=C43,1,0,-83.27639771,5.736469746,-0.28791,-0.0064,-7.834434174,-0.17415296,-4.004293567,7.660281214,1.046591275,0.955482836,3.467548702,1.603258833,1.790633296,13.31718495,14.30971054,-6068.274174,-6067.994972,-6068.289215,7.597477303,0.409286667,3.594095318,4.003381985,2.229638602,0.448503179
bronsted_acid_diol_31,OC1=C(SC2=CC=CC=C2)C=C3C(C=CC=C3)=C1C4=C(O)C(SC5=CC=CC=C5)=CC6=CC=CC=C64,1,0,-57.17867279,80.37493896,-0.27625,-0.00636,-7.51714925,-0.173064504,-3.845106877,7.344084746,1.006581991,0.993461048,3.784833626,1.79402356,2.216365733,13.50794968,14.73544298,-2179.549418,-2179.280584,-2179.567717,7.315349508,0.497941409,3.40870405,3.906645458,2.238662922,0.446695208
bronsted_acid_diol_32,OC(C1=CC(CC)=C(F)C(CC)=C1)(C2=CC(CC)=C(F)C(CC)=C2)C(C=C3)=[C@@]([C@@]4=C(CCCC5)C5=CC=C4C(C6=CC(CC)=C(F)C(CC)=C6)(C7=CC(CC)=C(F)C(CC)=C7)O)C8=C3CCCC8,1,0,78.82715607,132.1296692,-0.29753,0.03309,-8.096207842,0.900425226,-3.597891308,8.996633068,0.71942591,1.389997199,3.205775034,2.146990471,2.189402272,13.86091659,14.70847952,-2954.846156,-2954.558846,-2954.823684,7.818107334,-0.611494581,4.214800957,3.603306377,1.540264531,0.649239127
bronsted_acid_diol_33,OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3C(C4=CC=CC=C4)(C5=CC=CC=C5)O,1,0,-28.52840042,96.44078064,-0.31519,0.03106,-8.576761166,0.845186084,-3.865787541,9.42194725,0.793058638,1.260940808,2.72522171,1.796613708,1.868952127,13.51053982,14.38802937,-1385.526967,-1385.218708,-1385.50169,8.388158953,-0.687822558,4.537990755,3.850168197,1.633299399,0.612257618
bronsted_acid_diol_34,OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3C4=C(C(O)(C5=CC=CC=C5)C6=CC=CC=C6)C=CC=C4,1,0,13.07075405,123.4302979,-0.30914,0.03257,-8.412132196,0.886275298,-3.762928449,9.298407494,0.761400838,1.313368663,2.88985068,1.861703395,1.917689006,13.57562951,14.43676625,-1616.587449,-1616.2886,-1616.564421,8.132099679,-0.626624119,4.379361899,3.75273778,1.60788731,0.621934133
bronsted_acid_diol_35,CC(C=CC(C(C1=CC=CC=C1)(C2=CC=CC=C2)O[H])=C3)=C3/N=N\C4=CC(C(C5=CC=CC=C5)(C6=CC=CC=C6)O[H])=CC=C4C,1,0,16.61442947,122.6775894,-0.27817,-0.00993,-7.569395138,-0.270209202,-3.91980217,7.299185936,1.052504292,0.95011489,3.732587738,1.913115362,1.992251855,13.62704148,14.5113291,-1804.666527,-1804.401653,-1804.690102,7.207592363,0.641508755,3.283041804,3.924550559,2.345705296,0.426311013
bronsted_acid_diol_36,CC(C=CC(C(C1=CC=CC2=C1C=CC=C2)(C3=C(C=CC=C4)C4=CC=C3)O[H])=C5)=C5/N=N\C6=CC(C(C7=C(C=CC=C8)C8=CC=C7)(C9=CC=CC%10=C9C=CC=C%10)O[H])=CC=C6C,1,0,36.38008499,133.2831421,-0.27841,-0.00892,-7.575925874,-0.242725688,-3.909325781,7.333200186,1.042029924,0.959665339,3.726057002,2.024138967,2.083359169,13.73806508,14.60243641,-2419.215544,-2418.951379,-2419.240153,7.188299481,0.669645343,3.259327069,3.928972412,2.3680999,0.422279482
bronsted_acid_diol_37,CC(C=CC(C(C1=CC(C)=C(F)C(C)=C1)(C2=CC(C)=C(F)C(C)=C2)O[H])=C3)=C3/N=N\C4=CC(C(C5=CC(C)=C(F)C(C)=C5)(C6=CC(C)=C(F)C(C)=C6)O[H])=CC=C4C,1,0,38.90522385,132.469986,-0.29498,-0.01988,-8.026818772,-0.540962632,-4.283890702,7.48585614,1.225759566,0.815820678,3.275164104,2.027980118,2.071464093,13.74190623,14.59054134,-2516.26829,-2515.975007,-2516.302793,7.980641026,0.938874934,3.520883046,4.45975798,2.824496154,0.354045446
bronsted_acid_diol_38,OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,1,0,-40.31291962,-19.57062531,-0.31828,0.03661,-8.660844392,0.996209354,-3.832317519,9.657053746,0.760410885,1.315078492,2.641138484,1.585951015,1.699356934,13.29987713,14.21843418,-808.886627,-808.572677,-808.852432,8.54301903,-0.930493823,4.736756426,3.806262604,1.529278023,0.653903335
bronsted_acid_diol_39,CC1COC2=C(C=C3C=C(C=CC3=C2)C4=C(C=CC=C4O)O)C5=CC=CC6=C5C(=CC=C6)C(=[NH+]1)N,1,1,-25.43377304,89.37737274,-0.36487,-0.12583,-9.928623518,-3.424010462,-6.67631699,6.504613056,3.426276718,0.291862007,1.373359358,1.920897243,1.814577028,13.63482336,14.33365427,-1493.282978,-1492.922413,-1493.418566,9.811478441,3.689539303,3.060969569,6.750508872,7.443616966,0.134343291
bronsted_acid_diol_4,O=C(N1C(C=CC=C2)=C2CC1)[C@@]3([H])CCCN3C4=CC=C(O[C@@]([H])(C5=C(C=C(OC)C=C6)C6=NC=C5)[C@@]7([H])[N@@+]8([H])C[C@H](CC)[C@@H](C7)CC8)N=N4,1,1,49.29361343,116.774559,-0.37506,-0.09549,-10.20590768,-2.598416586,-6.402162135,7.607491098,2.693902594,0.37120867,1.096075192,2.012797482,1.968780288,13.7267236,14.48785753,-1989.899642,-1989.52753,-1989.996884,10.12568848,2.646090959,3.739798759,6.385889718,5.452109875,0.183415232
bronsted_acid_diol_40,O[C@@H](C(O)=O)C1=CC=CC=C1,1,0,34.01354218,-119.6499863,-0.34079,0.02767,-9.273373006,0.752939438,-4.260216784,10.02631244,0.905090837,1.104861478,2.02860987,1.356942358,1.463515392,13.07086847,13.98259264,-535.380603,-535.036837,-535.35114,9.354354132,-0.801729478,5.078041805,4.276312327,1.8005806,0.555376416
bronsted_acid_diol_41,OC1=C(F)C=C2C(C=CC=C2)=C1C3=C(O)C(F)=CC4=CC=CC=C43,1,0,-82.01368713,6.920711994,-0.28785,-0.00018,-7.83280149,-0.004898052,-3.918849771,7.827903438,0.980938488,1.019431914,3.469181386,1.597878232,1.79090482,13.31180435,14.30998207,-1119.551044,-1119.269154,-1119.556833,7.670621546,0.157526795,3.756547376,3.91407417,2.039103341,0.490411633
bronsted_acid_diol_42,OC1=C(Cl)C=C2C(C=CC=C2)=C1C3=C(O)C(Cl)=CC4=CC=CC=C43,1,0,-82.14196014,5.033425808,-0.28759,-0.00523,-7.825726526,-0.142315622,-3.984021074,7.683410904,1.032902191,0.968145879,3.47625635,1.602195938,1.773593052,13.31612205,14.2926703,-1840.266765,-1839.972438,-1840.279548,8.009049728,0.347843326,3.830603201,4.178446527,2.278938129,0.438800855
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bronsted_acid_diol_72,C1(C2=[NH+]CCN2)=CC=CC=C1,1,1,11.1409359,-120.24617,-0.48045,-0.15141,-13.07371713,-4.120078074,-8.596897602,8.953639056,4.127184931,0.242295903,-1.771734254,1.920122766,1.260922736,13.63404888,13.77999998,-458.887248,-458.405336,-459.039916,13.1135002,4.154310015,4.479595091,8.633905106,8.320430292,0.120186092
bronsted_acid_diol_73,CC1=C(C(O)=O)C=CC=C1,1,0,34.07540512,-119.6982117,-0.33881,0.01021,-9.219494434,0.277828394,-4.47083302,9.497322828,1.05231486,0.950285924,2.082488442,1.339736603,1.477019665,13.05366272,13.99609691,-460.152974,-459.812269,-460.140687,9.271060037,-0.334346472,4.802703254,4.468356783,2.078643139,0.481083059
bronsted_acid_diol_74,ClC1=C(C(O)=O)C=CC=C1,1,0,47.19138718,-132.6290588,-0.35315,-0.0067,-9.60970591,-0.18231638,-4.896011145,9.42738953,1.27134479,0.786568685,1.692276966,1.300661297,1.358417722,13.01458741,13.87749497,-880.442377,-880.085879,-880.44725,9.700809677,0.132601152,4.784104263,4.916705415,2.526490938,0.395805892
bronsted_acid_diol_75,OC(C1=C([N+]([O-])=O)C=CC=C1)=O,1,0,45.534832,-132.4807739,-0.36856,-0.05493,-10.02903358,-1.494722202,-5.761877893,8.534311382,1.945044853,0.514126961,1.272949292,1.403082366,1.366474469,13.11700848,13.88555171,-625.348365,-624.976149,-625.397501,10.12851846,1.33705935,4.395729556,5.732788906,3.738272365,0.267503248
bronsted_acid_diol_76,OC(C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O,1,0,44.87393951,-133.3489227,-0.39798,-0.07092,-10.82959297,-1.929832488,-6.37971273,8.899760484,2.286619656,0.437326775,0.472389904,1.493343994,1.312621443,13.20727011,13.83169869,-829.867227,-829.433744,-829.934927,11.79567931,1.84221178,4.976733763,6.818945543,4.671539662,0.214062188
bronsted_acid_diol_77,OC(C1=C(F)C(F)=C(F)C(F)=C1F)=O,1,0,50.16233063,-133.6687927,-0.36543,-0.01592,-9.943861902,-0.433205488,-5.188533695,9.510656414,1.415300939,0.706563511,1.358120974,1.314963716,1.318460685,13.02888983,13.83753793,-917.066787,-916.694781,-917.078479,10.12280407,0.318155689,4.90232419,5.220479879,2.779641769,0.359758589
bronsted_acid_diol_78,OC(C(F)(F)F)=O,1,0,52.38776779,-130.8533936,-0.40893,0.02265,-11.1275578,0.61633821,-5.255609796,11.74389601,1.175991098,0.850346573,0.174425074,1.116267744,0.929857556,12.83019386,13.4489348,-526.872153,-526.439746,-526.829233,11.76639984,-1.167913288,6.467156564,5.299243276,2.171122581,0.460591221
bronsted_acid_diol_79,OC1=CC=C(C(N2[C@H](C(NCC(C)C)=O)C[C@@]3(C(N(CC4=CC=CC=C4)[C@@H](CC5=CC=C(C(O)=O)C=C5)C(N3CC6=CC=CC=C6)=O)=O)C2)=O)C=C1,1,0,37.32286835,113.7483826,-0.31685,0.01015,-8.62193209,0.27619571,-4.17286819,8.8981278,0.978454644,1.02201978,2.680050786,1.987991703,2.045192473,13.70191782,14.56426972,-2333.451537,-2333.142742,-2333.44659,8.402744263,-0.134614796,4.268679529,4.134064734,2.001847539,0.499538542
bronsted_acid_diol_8,OC1=C(Br)C=C2C(CCCC2)=C1C3=C(O)C(Br)=CC4=C3CCCC4,1,0,-6.226937771,35.1426239,-0.29443,0.04212,-8.011852502,1.146144168,-3.432854167,9.15799667,0.643398778,1.554246036,3.290130374,1.663774906,1.766117421,13.37770102,14.28519467,-6073.132735,-6072.844569,-6073.098559,7.841400292,-0.929976806,4.385688549,3.455711743,1.361467363,0.734501632
bronsted_acid_diol_80,OC1=CC=C(C(C)(C)C)C=C1,1,0,15.71328259,-61.83673859,-0.29449,0.05431,-8.013485186,1.477851134,-3.267817026,9.49133632,0.562546082,1.777632149,3.28849769,1.434837233,1.671136392,13.14876335,14.19021364,-464.746977,-464.451424,-464.692881,8.042410904,-1.472027894,4.757219399,3.285191505,1.134326832,0.881580133
bronsted_acid_diol_81,OC1=CC=C(Br)C=C1,1,0,48.26148605,-132.0159607,-0.30475,0.03709,-8.29267415,1.009270826,-3.641701662,9.301944976,0.712861183,1.402797661,3.009308726,1.203806472,1.465332976,12.91773259,13.98441022,-2881.093641,-2880.783876,-2881.05522,8.429139321,-1.0454892,4.73731426,3.691825061,1.438533685,0.6951523
bronsted_acid_diol_82,OC1=CC=C([N+]([O-])=O)C=C1,1,0,46.50172424,-131.7427673,-0.33672,-0.02477,-9.162622608,-0.674026378,-4.918324493,8.48859623,1.424847829,0.701829332,2.139360268,1.321920935,1.987965446,13.03584705,14.50704269,-512.004015,-511.613731,-512.021991,10.62017404,0.489152126,5.065510956,5.554663082,3.045525143,0.328350597
bronsted_acid_diol_83,OC1=C(F)C(F)=C(F)C(F)=C1F,1,0,50.26476288,-133.4781952,-0.33515,0.03355,-9.11990071,0.91294247,-4.10347912,10.03284318,0.83917094,1.191652323,2.182082166,1.189573991,1.368146196,12.90350011,13.88722344,-803.713913,-803.370027,-803.667585,9.3576195,-1.260649739,5.30913462,4.048484881,1.543587703,0.647841388
bronsted_acid_diol_84,C[Si](O)(C(C)(C)C)C,1,0,45.75590134,-86.33983612,-0.33624,0.08656,-9.149561136,2.355418784,-3.397071176,11.50497992,0.501525976,1.993914667,2.15242174,1.461672986,1.529142385,13.1755991,14.04821963,-603.11739,-602.781117,-603.034033,9.150459112,-2.26826067,5.709359891,3.441099221,1.036995747,0.964324109
bronsted_acid_diol_85,O[Si](C1=C(C=CC=C2)C2=CC=C1)(O)C3=CC=CC4=C3C=CC=C4,1,0,-79.73021698,4.073337078,-0.28975,0.00491,-7.88450315,0.133607974,-3.875447588,8.018111124,0.936573077,1.067722343,3.417479726,1.628419338,1.815420562,13.34234545,14.33449781,-1211.871323,-1211.585693,-1211.871513,7.772392182,0.005170166,3.883611008,3.888781174,1.946979111,0.513616193
bronsted_acid_diol_86,O,1,0,52.89517975,-130.3066406,-0.40004,0.1024,-10.88564846,2.78644736,-4.049600548,13.67209582,0.599734847,1.667403527,0.41633442,0.83144125,0.675935469,12.54536737,13.19501272,-76.437561,-75.9754,-76.333509,12.57604784,-2.831400593,7.703724214,4.872323621,1.540783186,0.649020582
bronsted_acid_diol_87,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(COCC4=C(O)[C@@]([C@@]5=C(O)C=CC6=CC=CC=C65)=C(C=CC=C7)C7=C4)=CC8=CC=CC=C83,1,0,-17.61460114,111.2700272,-0.27569,0.00713,-7.501910866,0.194017282,-3.653946792,7.695928148,0.867428002,1.152833431,3.80007201,1.905179104,2.010730543,13.61910522,14.52980779,-1994.757751,-1994.492576,-1994.760041,7.215782995,0.062314106,3.576734445,3.63904855,1.851224149,0.5401831
bronsted_acid_diol_88,OC1=[C@]([C@]2=C(C3=CC=CC=C3)C=C(C=CC=C4)C4=C2O)C(C5=CC=CC=C5)=CC6=C1C=CC=C6,1,0,-36.83668137,86.94960022,-0.2687,0.00193,-7.31170318,0.052518002,-3.629592589,7.364221182,0.894455913,1.117998087,3.990279696,1.774586655,2.001065084,13.48851277,14.52014233,-1383.156295,-1382.898571,-1383.16297,7.013030854,0.181636095,3.415697379,3.597333474,1.894314204,0.52789553
bronsted_acid_diol_89,C1CC2(CCC3=C2C(=CC=C3)O)C4=C1C=CC=C4O,1,0,-36.42185974,-18.41579437,-0.28848,0.04684,-7.849944672,1.274581976,-3.287681348,9.124526648,0.592296404,1.688343865,3.452038204,1.572659187,1.843192183,13.2865853,14.36226943,-807.943282,-807.658481,-807.901804,7.749833931,-1.128674449,4.43925419,3.310579741,1.234434632,0.810087448
bronsted_acid_diol_9,OC1=C(C2=CC=CC=C2)C=C3C(CCCC3)=C1C4=C(O)C(C5=CC=CC=C5)=CC6=C4CCCC6,1,0,-12.02449131,98.36891174,-0.27907,0.03072,-7.593885398,0.835934208,-3.378975595,8.429819606,0.677207616,1.476652029,3.708097478,1.821271481,1.910080437,13.5351976,14.42915768,-1388.009838,-1387.740618,-1387.983327,7.325853108,-0.721401425,4.023627267,3.302225841,1.355082713,0.737962333
bronsted_acid_diol_90,O=S(C1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2S(=O)(O)=O)C4=CC=CC=C4C=C1)(O)=O,1,0,-84.75357819,10.04378414,-0.31088,-0.01709,-8.459480032,-0.465042826,-4.462261429,7.994437206,1.245352021,0.802985809,2.842502844,1.671074508,1.770376157,13.38500062,14.2894534,-2018.36572,-2018.059808,-2018.392089,8.324293797,0.717537407,3.803378195,4.520915602,2.68691106,0.372174582
bronsted_acid_diol_91,OC(C(C=CC=C1)=C1B2C[C@@H](C3=CC=CC=C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C2)=O,1,0,-21.49894714,80.3092804,-0.29942,-0.0179,-8.147637388,-0.48708406,-4.317360724,7.660553328,1.216596427,0.821965261,3.154345488,1.795586888,1.874326205,13.509513,14.39340345,-1295.518496,-1295.227798,-1295.542572,7.910299557,0.655141666,3.627578945,4.282720612,2.528090514,0.395555458
bronsted_acid_diol_92,CC1(C)[C@@]2(CS(=O)(O)=O)CC[C@@H]1CC2=O,1,0,58.25174713,-28.93401146,-0.33857,0.03876,-9.212963698,1.054713864,-4.079124917,10.26767756,0.810273793,1.234150738,2.089019178,1.530419553,1.700343095,13.24434567,14.21942034,-1089.857475,-1089.518453,-1089.820755,9.225263251,-0.999202608,5.112232929,4.113030321,1.654562562,0.604389355
bronsted_acid_diol_93,OC([C@@H](O)C1=C2C(C=CC=C2)=CC=C1)=O,1,0,-11.2936039,-112.0033722,-0.30654,-0.00365,-8.341382556,-0.09932161,-4.220352083,8.242060946,1.080516865,0.92548301,2.96060032,1.466562107,1.66093944,13.18048822,14.18001669,-689.014737,-688.708973,-689.020097,8.32026651,0.145853104,4.087206703,4.233059807,2.19205886,0.45619213
bronsted_acid_diol_94,O=C(C1=CC2=CC=CC=C2C=C1)O,1,0,23.31557846,-143.1454163,-0.31221,-0.01367,-8.495671194,-0.371979838,-4.433825516,8.123691356,1.209967726,0.826468325,2.806311682,1.417957234,1.606988955,13.13188335,14.1260662,-574.474015,-574.161523,-574.488126,8.503344809,0.383980065,4.059682372,4.443662437,2.431980392,0.411187526
bronsted_acid_diol_95,O=S(C1=[C@@]([C@@]2=C(C=CC=C3)C3=CC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=C2S(=O)(O)=O)C5=CC=CC=C5C=C1C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)(O)=O,1,0,-51.97787476,91.58660126,-0.32615,-0.04057,-8.87499811,-1.103966498,-4.989482304,7.771031612,1.601777917,0.624306272,2.426984766,1.901674056,1.926517918,13.61560017,14.44559516,-3828.865752,-3828.54849,-3828.918663,8.633143187,1.439782385,3.596680401,5.036462786,3.526301279,0.283583256
bronsted_acid_diol_96,O[Si]1(O)C2=CC=C3C(C=CC=C3)=C2C4=C1C=CC5=CC=CC=C54,1,0,-80.86310577,4.745304108,-0.27186,-0.0135,-7.397691204,-0.3673539,-3.882522552,7.030337304,1.072066724,0.932777762,3.904291672,1.614418207,1.82138703,13.32834432,14.34046428,-1210.651869,-1210.387042,-1210.673258,7.206313428,0.582024635,3.312144397,3.894169031,2.289234802,0.436827187
bronsted_acid_diol_97,O[Si]1(O)CC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,1,0,-71.75637817,16.7917347,-0.28239,0.007,-7.684227246,0.1904798,-3.746873723,7.874707046,0.891402221,1.121828033,3.61775563,1.665215371,1.838313013,13.37914149,14.35739026,-1289.313865,-1289.03927,-1289.31387,7.472114383,0.000136057,3.735989163,3.73612522,1.868130641,0.535294469
bronsted_acid_diol_98,O[Si](C)(C)C1=CC2=CC=C1CCC3=CC=C(CC2)C([Si](C)(C)O)=C3,1,0,8.765862465,44.63168335,-0.29242,0.02466,-7.957157588,0.671033124,-3.643062232,8.628190712,0.769101128,1.30021913,3.344825288,1.736126402,1.835574869,13.45005252,14.35465211,-1508.63441,-1508.351384,-1508.616998,7.701533696,-0.473804897,4.087669297,3.6138644,1.597489297,0.625982285
bronsted_acid_diol_99,O=C(C1=[C@@]([C@@]2=C(C=CC=C3)C3=CC(C4=CC=CC=C4)=C2C(NS(=O)(C(F)(F)F)=O)=O)C5=CC=CC=C5C=C1C6=CC=CC=C6)NS(=O)(C(F)(F)F)=O,1,0,-51.77284622,89.2269516,-0.2971,-0.01297,-8.08450694,-0.352931858,-4.218719399,7.731575082,1.150968152,0.868833771,3.217475936,1.892766935,1.9807016,13.60669305,14.49977885,-3341.572185,-3341.285446,-3341.598774,7.802569625,0.723523915,3.539522855,4.26304677,2.567234131,0.38952427
bronsted_base_1,O=C([C@H](CC1=CC=CC=C1)N2)N[C@@H](CC3=NC=CN3)C2=O,4,0,-16.06032181,-40.18078613,-0.31773,0.04134,-8.645878122,1.124919276,-3.760479423,9.770797398,0.723646439,1.381890307,2.656104754,1.599151087,1.783183232,13.3130772,14.30226048,-950.77759,-950.456008,-950.738088,8.750696435,-1.074904723,4.912800579,3.837895856,1.499088388,0.667072074
bronsted_base_10,CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,4,0,69.4594574,126.1738358,-0.28312,-0.00207,-7.704091568,-0.056327598,-3.880209583,7.64776397,0.984341728,1.015907353,3.597891308,2.062265975,2.552242421,13.77619209,15.07131967,-2491.086013,-2490.815064,-2491.096987,7.372901619,0.298617904,3.537141858,3.835759761,2.079794017,0.480816846
bronsted_base_11,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,4,0,68.30989838,126.5559769,-0.28462,-0.00615,-7.744908668,-0.16735011,-3.956129389,7.577558558,1.032717835,0.968318708,3.557074208,2.06248728,2.130242389,13.77641339,14.64931964,-2491.077653,-2490.803127,-2491.092709,7.470236796,0.409694838,3.530270979,3.939965817,2.198603271,0.454834218
bronsted_base_12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,4,0,74.44610596,128.9952393,-0.28454,-0.00201,-7.742731756,-0.054694914,-3.898713335,7.688036842,0.98854662,1.01158608,3.55925112,2.111894153,2.169744561,13.82582027,14.68882181,-2799.615867,-2799.342836,-2799.628532,7.429555753,0.344632381,3.542461686,3.887094067,2.132627199,0.468905208
bronsted_base_13,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,4,0,73.31415558,129.2716064,-0.28122,-0.00206,-7.652389908,-0.056055484,-3.854222696,7.596334424,0.97777637,1.022728746,3.649592968,2.112110082,2.156603613,13.8260362,14.67568086,-2799.596534,-2799.321941,-2799.608919,7.47205996,0.337013189,3.567523386,3.904536575,2.136693192,0.468012911
bronsted_base_14,CC(C)(C)[C@H]1CN2C[C@H](C(C)(C)C)NC2=N1,4,0,51.17506027,8.906032562,-0.28896,0.09057,-7.863006144,2.464536498,-2.699234823,10.32754264,0.352739702,2.834951649,3.438976732,1.649272981,2.183749833,13.3631991,14.70282708,-674.753245,-674.470399,-674.668878,7.696635644,-2.295744184,4.996189914,2.70044573,0.729796832,1.37024437
bronsted_base_15,CN(C(N(C)C)=NC(C)(C)C)C,4,0,48.46314621,-13.52732086,-0.28787,0.09317,-7.833345718,2.535286138,-2.64902979,10.36863186,0.338393673,2.955137997,3.468637158,1.555660024,2.014254856,13.26958614,14.5333321,-519.86386,-519.582279,-519.774367,7.662213223,-2.43522982,5.048721522,2.613491702,0.676442427,1.478322413
bronsted_base_16,C12=NCCCN1CCCCN2,4,0,42.1484375,-81.53089142,-0.28033,0.10377,-7.628171762,2.823726978,-2.402222392,10.45189874,0.276058569,3.622419704,3.673811114,1.456906588,2.237498109,13.1708327,14.75657536,-478.163412,-477.885554,-478.06204,7.560905181,-2.758474041,5.159689611,2.40121557,0.558738669,1.789745466
bronsted_base_17,C12=NCCCN1CCCN2,4,0,39.76185989,-88.33274078,-0.2782,0.09022,-7.57021148,2.455012508,-2.557599486,10.02522399,0.326242842,3.065201351,3.731771396,1.410934417,2.362058389,13.12486053,14.88113564,-438.850527,-438.573607,-438.763265,7.535380888,-2.374521187,4.954951037,2.580429851,0.671915642,1.488282066
bronsted_base_18,CC(N=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C)(C)C,4,0,53.41942215,84.52121735,-0.23107,0.08964,-6.287738198,2.439229896,-1.924254151,8.726968094,0.212144355,4.713771428,5.014244678,1.789268172,2.404795288,13.50319429,14.92387253,-910.548874,-910.329648,-910.464209,5.965446376,-2.303853181,4.134649779,1.830796598,0.405332539,2.4671101
bronsted_base_19,CC(N=P(N(C)C)(N(C)C)N(C)C)(C)C,4,0,47.78144836,-10.74595165,-0.27429,0.0936,-7.463814906,2.54698704,-2.458413933,10.01080195,0.301863882,3.312751412,3.83816797,1.658963232,2.508654423,13.37288935,15.02773167,-957.755808,-957.49092,-957.664756,7.207973323,-2.477652393,4.842812858,2.365160465,0.577555255,1.73143607
bronsted_base_2,O=C([C@H](CC1=CC=CC=C1)N2)N[C@@H](CCNC(N)=N)C2=O,4,0,24.91396904,-29.97245407,-0.32107,0.0468,-8.736764198,1.27349352,-3.731635339,10.01025772,0.695541648,1.437728427,2.565218678,1.629871627,1.895258682,13.34379774,14.41433593,-969.244392,-968.923092,-969.199706,8.74302282,-1.21596862,4.97949572,3.7635271,1.422246049,0.70311322
bronsted_base_20,C1CCC(CC1)N(C2CCCCC2)C3=C(C3=N[C@@H](CC4=CC=CC=C4)CO)N(C5CCCCC5)C6CCCCC6,4,0,71.90518188,121.7381744,-0.23927,0.06717,-6.510871678,1.827789738,-2.34154097,8.338661416,0.328758648,3.041745076,4.791111198,1.983407277,2.342015741,13.69733339,14.86109299,-1644.503823,-1644.281156,-1644.443159,6.059080804,-1.65075237,3.854916587,2.204164217,0.630148511,1.586927498
bronsted_base_21,OC[C@@H](CC1=CC=CC=C1)/N=C2N([C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N\2C)C,4,0,7.347195625,66.98997498,-0.29232,0.03696,-7.954436448,1.005733344,-3.474351552,8.960169792,0.67359877,1.48456328,3.347546428,1.785345199,2.123776008,13.49927131,14.64285325,-1247.743665,-1247.449452,-1247.710933,8.005947628,-0.890683545,4.448315586,3.557632042,1.422644763,0.702916164
bronsted_base_22,C[C@@H](C1=CC=CC=C1)/N=C2C(N(C3CCCCC3)C4CCCCC4)=C\2N(C5CCCCC5)C6CCCCC6,4,0,72.28552246,121.7001266,-0.25309,0.06,-6.886933226,1.632684,-2.627124613,8.519617226,0.405052454,2.46881605,4.41504965,1.965996451,2.213314278,13.67992257,14.73239152,-1529.928859,-1529.692307,-1529.876084,6.436911093,-1.436081635,3.936496364,2.500414729,0.794116549,1.259261
bronsted_base_23,CC(C)N(C1=C(C1=N[C@@H](CC2=CC=CC=C2)CO)N(C(C)C)C(C)C)C(C)C,4,0,52.08829498,85.26112366,-0.23923,0.07083,-6.509783222,1.927383462,-2.29119988,8.437166684,0.311099513,3.214405548,4.792199654,1.83274018,2.297487959,13.54666629,14.8165652,-1177.513729,-1177.287537,-1177.447145,6.155000989,-1.811843858,3.983422423,2.171578565,0.591922343,1.689410802
bronsted_base_24,C[C@@H](C1=CC=CC=C1)N/C(N(CC)CC)=N/C(C2=CC=CC=C2)C3=CC=CC=C3,4,0,7.804524422,68.35413361,-0.29204,0.05165,-7.946817256,1.40546881,-3.270674223,9.352286066,0.571908825,1.748530458,3.35516562,1.790728061,2.123897407,13.50465418,14.64297465,-1173.726897,-1173.450008,-1173.680605,7.534537335,-1.259670129,4.397103732,3.137433603,1.119315146,0.893403438
bronsted_base_25,C[C@@H](C1=CC=CC=C1)N/C(N2CCCC2)=N/C(C3=CC=CC=C3)C4=CC=CC=C4,4,0,7.099947929,66.15254974,-0.28668,0.05328,-7.800964152,1.449823392,-3.17557038,9.250787544,0.54504804,1.834700662,3.501018724,1.775444597,2.210560482,13.48937071,14.72963773,-1172.512526,-1172.241822,-1172.464277,7.366234826,-1.312922839,4.339578832,3.026655994,1.055476448,0.947439426
bronsted_base_26,CCN(/C(NC1=CC=CC=C1)=N\C(C2=CC=CC=C2)C3=CC=CC=C3)CC,4,0,1.414025307,56.77286911,-0.27873,0.04914,-7.584633522,1.337168196,-3.123732663,8.921801718,0.546846145,1.828667916,3.717349354,1.746153135,2.019147444,13.46007925,14.53822469,-1095.089994,-1094.821098,-1095.046507,7.317036614,-1.183342152,4.250189383,3.066847231,1.106486217,0.903761823
bronsted_base_27,CCN(/C(NC1CCCCC1)=N\C(C2=CC=CC=C2)C3=CC=CC=C3)CC,4,0,47.48613739,77.63372803,-0.28716,0.05166,-7.814025624,1.405740924,-3.20414235,9.219766548,0.556767254,1.796082642,3.487957252,1.792100549,2.13748814,13.50602666,14.65656539,-1098.729633,-1098.457248,-1098.682184,7.411977189,-1.291153719,4.351565454,3.060411735,1.076178227,0.929214116
bronsted_base_28,OC[C@H](CC1=CC=CC=C1)/N=C2N(C)[C@H](C3=CC(C)=CC(C)=C3)[C@@H](C4=CC(C)=CC(C)=C4)N/2C,4,0,26.36052895,89.55311584,-0.28488,0.04536,-7.751983632,1.234309104,-3.258837264,8.986292736,0.590901088,1.692330612,3.549999244,1.861411964,2.279528553,13.57533808,14.7986058,-1405.026241,-1404.757795,-1404.987054,7.304791484,-1.066333132,4.185562308,3.119229176,1.162279992,0.860377884
bronsted_base_29,OC[C@@H](C1=CC=CC=C1)/N=C2N(C)[C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N/2C,4,0,0.805769444,57.28868866,-0.2863,0.04576,-7.79062382,1.245193664,-3.272715078,9.035817484,0.592678194,1.687256271,3.511359056,1.762685505,2.108901699,13.47661162,14.62797894,-1208.427893,-1208.134493,-1208.384159,7.98382476,-1.190063368,4.586944064,3.396880696,1.257787135,0.795047089
bronsted_base_3,C1([C@H]2N=C(N[C@H](C3=CC=CC=C3)C4)N4C2)=CC=CC=C1,4,0,-47.37515259,-21.89634132,-0.29356,0.04291,-7.988178584,1.167641174,-3.410268705,9.155819758,0.635111489,1.574526705,3.313804292,1.592980807,2.099156375,13.30690692,14.61823362,-822.312315,-822.026761,-822.271835,7.770324116,-1.101517472,4.435920794,3.334403322,1.253206046,0.79795338
bronsted_base_31,OC[C@@H](CC1=CC=CC=C1)/N=C2N(C)[C@@H](C3=CC=CC=C3C)[C@H](C4=C(C)C=CC=C4)N\2C,4,0,28.82953644,89.71525574,-0.29086,0.03973,-7.914707804,1.081108922,-3.416799441,8.995816726,0.648885964,1.541102837,3.387275072,1.828428673,2.199294271,13.54235479,14.71837152,-1326.389051,-1326.113761,-1326.357559,7.491026306,-0.856941409,4.173983857,3.317042449,1.318017868,0.758715056
bronsted_base_32,OC[C@@H](CC1=CC=CC=C1)/N=C2N(CC3=CC=CC=C3)[C@@H](C4=CC=CC=C4)[C@H](C5=CC=CC=C5)N\2CC6=CC=CC=C6,4,0,26.92805672,121.9364624,-0.2889,0.03502,-7.86137346,0.952943228,-3.454215116,8.814316688,0.676830802,1.477474129,3.440609416,1.90973846,2.218016955,13.62366457,14.7370942,-1709.853857,-1709.584687,-1709.824921,7.324492538,-0.78738907,4.055940804,3.268551734,1.317010153,0.759295589
bronsted_base_33,C/N=C1NCC2=C(C3=C(C=CC=C4)C4=CC(C5=CC(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=CC(C7=CC(C(C)(C)C)=CC(C(C)(C)C)=C7)=C5)=C3CN\1)C8=CC=CC=C8C=C2C9=CC(C%10=CC(C(C)(C)C)=CC(C(C)(C)C)=C%10)=CC(C%11=CC(C(C)(C)C)=CC(C(C)(C)C)=C%11)=C9,4,0,82.53162384,131.8222961,-0.27464,0.00769,-7.473338896,0.209255666,-3.632041615,7.682594562,0.858546301,1.164759546,3.82864398,2.316163526,2.663888323,14.03008964,15.18296557,-3735.97034,-3735.712132,-3735.976578,7.026201171,0.169744713,3.428228229,3.597972942,1.888061183,0.529643853
bronsted_base_34,CC(C1=CC(C2=CC3=CC=CC=C3C(C4=C(C=CC=C5)C5=CC(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)=C4CN/7)=C2CNC7=N/C(C8=CC=CC=C8)C9=CC=CC=C9)=CC(C(C)(C)C)=C1)(C)C,4,0,77.29854584,131.4341431,-0.27587,0.01,-7.506808918,0.272114,-3.617347459,7.778922918,0.841067766,1.188964838,3.795173958,2.14292949,2.206867835,13.85685561,14.72594508,-2644.779877,-2644.519208,-2644.782925,7.093168427,0.082940347,3.50511404,3.588054387,1.836478662,0.544520348
bronsted_base_35,C12=N[C@@H](CC3=CC=CC=C3)CN1C[C@H](CC4=CC=CC=C4)N2,4,0,-11.42548275,-8.371131897,-0.28729,0.04335,-7.817563106,1.17961419,-3.318974458,8.997177296,0.6121693,1.633535037,3.48441977,1.657770543,2.127671249,13.37169666,14.64674849,-900.946595,-900.666296,-900.904445,7.627328209,-1.14696051,4.387144359,3.240183849,1.196540451,0.835742744
bronsted_base_36,[H]/C(C1=CC2=CC=C1CCC3=CC=C(CC2)C=C3C(OC)=O)=N\[C@@H]4O[C@H](COC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H]4OC(C(C)(C)C)=O,4,0,66.75457001,128.3107452,-0.29468,0.00179,-8.018655352,0.048708406,-3.984973473,8.067363758,0.98421331,1.016039907,3.283327524,2.084142273,2.143640095,13.79806839,14.66271734,-2633.986572,-2633.703862,-2633.994723,7.692934894,0.221800121,3.735567386,3.957367508,2.09616853,0.477060878
bronsted_base_37,NC(N1CC2=C(C3=CC=C(C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)C=C3)C=C5C(C=CC=C5)=[C@@]2[C@@]6=C(C1)C(C7=CC=C(C8=CC(C(C)(C)C)=CC(C(C)(C)C)=C8)C=C7)=CC9=CC=CC=C96)=N,4,0,70.58282471,132.9022827,-0.27478,0.00094,-7.477148492,0.025578716,-3.725784888,7.502727208,0.925095145,1.080969893,3.824834384,2.135254295,2.201856833,13.84918041,14.72093408,-2605.475326,-2605.210794,-2605.487268,7.198286065,0.324958539,3.436663763,3.761622302,2.058653874,0.485754314
bronsted_base_38,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC(C3=CC=C(Cl)C=C3)=O)C4=CC=NC5=CC=C(OC)C=C54,4,0,13.62104797,78.79795074,-0.29054,-0.00282,-7.906000156,-0.076736148,-3.991368152,7.829264008,1.017402128,0.982895526,3.39598272,1.816767918,1.942487216,13.53069403,14.46156446,-1841.790617,-1841.506681,-1841.797909,7.726296071,0.198425529,3.763935271,3.9623608,2.08562342,0.479472943
bronsted_base_39,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC(C3=CC=C(Cl)C=C3)=O)C4=CC=NC5=C4C=C(OC)C=C5,4,0,13.44341564,78.05154419,-0.28723,0.00067,-7.815930422,0.018231638,-3.898849392,7.83416206,0.970175653,1.030741183,3.486052454,1.815644734,1.949283943,13.52957085,14.46836119,-1841.785412,-1841.504626,-1841.790981,7.64058016,0.151540286,3.744519937,3.896060223,2.026866664,0.493372365
bronsted_base_4,O=C(OC12CCN(C)CC2)C3=C1C(/N=N/C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)=CC=C3,4,0,45.95858765,85.20309448,-0.29299,-0.04413,-7.972668086,-1.200839082,-4.586753584,6.771829004,1.553369734,0.643761738,3.32931479,1.873989286,2.534511242,13.5879154,15.05358849,-1364.716048,-1364.428823,-1364.772072,7.815794365,1.524491474,3.145651446,4.670142919,3.466727841,0.288456448
bronsted_base_40,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC3=CC(C)=C(C=CC=C4)C4=N3)C5=CC=NC6=CC=C(OC)C=C65,4,0,27.44930458,92.35690308,-0.2871,0.00316,-7.81239294,0.085988024,-3.863202458,7.898380964,0.944771675,1.058456796,3.489589936,1.852568452,2.013017235,13.56649457,14.53209448,-1477.823981,-1477.540751,-1477.826804,7.707084822,0.076817782,3.81513352,3.891951302,1.985157906,0.503738265
bronsted_base_41,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC3=CC(C)=C(C=CC=C4)C4=N3)C5=CC=NC6=C5C=C(OC)C=C6,4,0,23.54610062,88.56726837,-0.28493,0.00675,-7.753344202,0.18367695,-3.784833626,7.937021152,0.902414477,1.108138251,3.548638674,1.852621052,1.953604383,13.56654717,14.47268163,-1477.831825,-1477.554388,-1477.830674,7.549449182,-0.031320321,3.790384752,3.75906443,1.864001456,0.536480268
bronsted_base_42,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(OC3=CC(C=CC=C4)=C4C5=C3C=CC=C5)C6=CC=NC7=CC=C(OC)C=C76,4,0,27.66320038,102.4272308,-0.27747,-0.00061,-7.550347158,-0.016598954,-3.783473056,7.533748204,0.950036289,1.052591372,3.751635718,1.876832162,1.992589592,13.59075828,14.51166684,-1576.092745,-1575.825521,-1576.102122,7.271539154,0.255161298,3.508188928,3.763350226,2.018535092,0.495408776
bronsted_base_43,CC[C@]1([H])[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(OC3=CC(C=CC=C4)=C4C5=C3C=CC=C5)C6=CC=NC7=C6C=C(OC)C=C7,4,0,27.13527298,102.5174484,-0.27502,-0.00097,-7.483679228,-0.026395058,-3.755037143,7.45728417,0.945404763,1.057748003,3.818303648,1.877068355,2.002436665,13.59099447,14.52151391,-1576.101579,-1575.83642,-1576.110946,7.215347613,0.254889184,3.480229215,3.735118398,2.00433773,0.498917914
bronsted_base_44,[H][C@@]1(C=C)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=C(OC)C=C4,4,0,28.3163414,41.49893951,-0.28871,0.00003,-7.856203294,0.000816342,-3.927693476,7.857019636,0.981719326,1.01862108,3.445779582,1.712000566,1.863670122,13.42592668,14.38274737,-1036.531836,-1036.245684,-1036.536924,7.786596533,0.138451603,3.824072465,3.962524068,2.052994175,0.487093442
bronsted_base_45,[H][C@]([C@@]1([N@](C[C@]2([H])C=C)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=C(OC)C=C43,4,0,30.31629181,43.08845139,-0.2879,0.00439,-7.83416206,0.119458046,-3.857352007,7.953620106,0.93537058,1.069094989,3.467820816,1.710423777,1.87082023,13.42434989,14.38989748,-1036.53051,-1036.247527,-1036.531183,7.700363606,0.018313272,3.841025167,3.859338439,1.938869513,0.515764467
bronsted_base_46,[H][C@@]1(C=C)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=CC=C4,4,0,29.5890274,37.37670135,-0.29375,-0.00035,-7.99334875,-0.00952399,-4.00143637,7.98382476,1.002745771,0.997261748,3.308634126,1.678195715,2.228440551,13.39212183,14.7475178,-921.994194,-921.707164,-921.998908,7.810488142,0.12827454,3.841106801,3.969381341,2.050969817,0.487574216
bronsted_base_47,[H][C@]([C@@]1([N@](C[C@]2([H])C=C)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=CC=C43,4,0,30.48106766,39.74861526,-0.29915,0.00214,-8.14029031,0.058232396,-4.041028957,8.198522706,0.995905947,1.004110884,3.161692566,1.677859867,2.216469059,13.39178598,14.73554631,-921.997415,-921.704637,-921.999077,7.966899269,0.045225347,3.960836961,4.006062308,2.025902022,0.493607287
bronsted_base_48,[H][C@@]1(CC)[C@@H]2C[C@@]([N@](C1)CC2)([H])[C@]([H])(O)C3=CC=NC4=C3C=C(OC)C=C4,4,0,37.72867584,50.89056015,-0.28942,0.00236,-7.875523388,0.064218904,-3.905652242,7.939742292,0.960618045,1.040996476,3.426459488,1.727946704,1.878580072,13.44187282,14.39765732,-1037.768789,-1037.484288,-1037.771484,7.741670511,0.073334723,3.834167894,3.907502617,1.991119993,0.502229903
bronsted_base_49,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=C(OC)C=C43,4,0,38.01169205,51.02640152,-0.28928,0.0025,-7.871713792,0.0680285,-3.901842646,7.939742292,0.958744974,1.04303024,3.430269084,1.727865465,1.878025927,13.44179158,14.39710317,-1037.768157,-1037.483752,-1037.770753,7.739058217,0.070640794,3.834208711,3.904849506,1.988395887,0.502917958
bronsted_base_5,O=C(OC12CCN(C(C)(C)C)CC2)C3=C1C(/N=N/C4=CC(C5=C(C)C=CC=C5C)=CC(C6=C(C)C=CC=C6C)=C4)=CC=C3,4,0,44.38129807,116.4314575,-0.27642,-0.04697,-7.521775188,-1.278119458,-4.399947323,6.24365573,1.550336636,0.645021202,3.780207688,1.962016486,2.127223784,13.6759426,14.64630103,-1787.514608,-1787.201231,-1787.575823,8.527426898,1.665745851,3.430840523,5.096586375,3.785543586,0.264162855
bronsted_base_50,[H][C@]([C@@]1([N@](C[C@]2([H])CC)CC[C@H]2C1)[H])(O)C3=CC=NC4=CC=CC=C43,4,0,35.92672348,47.14413834,-0.29622,0.00005,-8.060560908,0.00136057,-4.029600169,8.061921478,1.007060015,0.99298948,3.241421968,1.696232085,2.278759405,13.4101582,14.79783665,-923.235031,-922.945355,-923.23877,7.882489506,0.101743425,3.890373041,3.992116465,2.048260373,0.48821918
bronsted_base_51,CC[C@@H]1[C@]2([H])C[C@@H](CO)[N@](C1)CC2,4,0,54.81245041,-9.7977314,-0.30093,0.09552,-8.188726602,2.599232928,-2.794746837,10.78795953,0.362005895,2.762385957,3.113256274,1.544859731,2.146181486,13.25878585,14.66525873,-522.512494,-522.213416,-522.420056,8.138331089,-2.515367393,5.326849241,2.811481848,0.741942359,1.347813598
bronsted_base_52,CC[C@@H]1[C@@H]2C[C@H](CO)[N@](C1)CC2,4,0,54.78059006,-9.914194107,-0.30118,0.09528,-8.195529452,2.592702192,-2.80141363,10.78823164,0.363725891,2.749323119,3.106453424,1.540659767,2.146332838,13.25458588,14.66541008,-522.512361,-522.213051,-522.420768,8.144644134,-2.49237376,5.318508947,2.826135187,0.750872112,1.331784712
bronsted_base_53,CC[C@@H]1[C@@H]2C[C@@H](CN)[N@](C1)CC2,4,0,54.13337708,-9.216292381,-0.29171,0.09688,-7.937837494,2.636240432,-2.650798531,10.57407793,0.332262203,3.009671251,3.364145382,1.554274319,2.296354902,13.26820043,14.81543215,-502.638593,-502.349154,-502.544766,7.876040405,-2.553164028,5.214602216,2.661438188,0.679174838,1.472374923
bronsted_base_6,O=C(OC12CCN(C(C)(C)C)CC2)C3=C1C(/N=N/C4=CC(C(C)(C)C)=CC(C(C)(C)C)=C4)=CC=C3,4,0,56.45563507,104.7867203,-0.2796,-0.03924,-7.60830744,-1.067775336,-4.338041388,6.540532104,1.438614075,0.695113455,3.693675436,1.918362425,2.815794905,13.63228854,15.33487215,-1482.66571,-1482.397309,-1482.717857,7.303566971,1.418992876,2.942287048,4.361279924,3.232309129,0.30937635
bronsted_base_7,OC[C@H](CC1=CC=CC=C1)/N=C2N([C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N\2C)C,4,0,7.333229542,67.3571167,-0.29193,0.03995,-7.943824002,1.08709543,-3.428364286,9.030919432,0.65074668,1.536696276,3.358158874,1.788647154,2.174368615,13.50257327,14.69344586,-1247.748325,-1247.471476,-1247.71419,7.533448879,-0.928861139,4.231155009,3.30229387,1.288672334,0.775992449
bronsted_base_8,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,4,0,73.33017731,130.6377106,-0.27789,-0.03547,-7.561775946,-0.965188358,-4.263482152,6.596587588,1.377779027,0.725805793,3.74020693,2.094908102,2.156592244,13.80883422,14.67566949,-2761.910964,-2761.630724,-2761.959246,7.625722736,1.313820815,3.155950961,4.469771776,3.165267771,0.315929037
bronsted_base_9,CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,4,0,69.27515411,129.5363922,-0.28456,-0.04008,-7.743275984,-1.090632912,-4.416954448,6.652643072,1.466295906,0.681990583,3.558706892,2.095141086,2.136584853,13.8090672,14.6556621,-2761.900202,-2761.618437,-2761.952853,7.667220121,1.432707421,3.11725635,4.549963771,3.320575531,0.301152614
carbene_1,O=C(OC)[C@H](CC1=CS[C]N1CC2=CC=CC=C2)NS(=O)(C(F)(F)F)=O,7,0,-25.71734619,-35.32012177,-0.31629,0.0306,-8.606693706,0.83266884,-3.887012433,9.439362546,0.800311757,1.249513069,2.69528917,1.642529544,2.719294628,13.35645566,15.23837187,-2087.00742,-2086.700069,-2086.971514,8.363451001,-0.977052528,4.670251765,3.693199236,1.4602768,0.684801676
carbene_10,FC1=C(F)C(F)=C(F)C(F)=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,7,0,-70.71253204,-67.08355713,-0.33165,0.01999,-9.02466081,0.543955886,-4.240352462,9.568616696,0.939560522,1.064327392,2.277322066,1.605463839,1.655204338,13.31938995,14.17428158,-1430.617568,-1430.273081,-1430.600064,9.373973552,-0.476308346,4.925140949,4.448832603,2.00929392,0.497687267
carbene_100,C12=NN(C3=CC=CC=C3)[C]N1[C@H]4[C@H](CC5=C4C=CC=C5)OC2,7,0,-47.14305878,-27.80430603,-0.30389,0.03478,-8.269272346,0.946412492,-3.661429927,9.215684838,0.727350671,1.374852653,3.03271053,1.598900775,1.757252459,13.31282689,14.2763297,-934.391227,-934.092356,-934.361468,8.132698329,-0.809784053,4.471241191,3.661457138,1.499166317,0.667037399
carbene_101,CC(C=C(C)C=C1C)=C1N2[C]N3C(CO[C@@H]4[C@H]3C5=C(C=CC=C5)C4)=N2,7,0,-50.32628632,21.98281097,-0.30935,0.04528,-8.41784659,1.232132192,-3.592857199,9.649978782,0.668842033,1.495121345,2.884136286,1.687447818,2.595664597,13.40137393,15.11474184,-1052.348582,-1052.045288,-1052.307151,8.253054352,-1.127395513,4.690224933,3.562829419,1.353213721,0.73898157
carbene_102,CC(C=C(C)C=C1C)=C1N2C(C3=CC=CC=C3)=NN(C4=CC=CC=C4)[C]2,7,0,-51.13105392,23.60490227,-0.29612,0.01427,-8.057839768,0.388306678,-3.834766545,8.446146446,0.870541054,1.148710903,3.244143108,1.700982986,1.817837604,13.4149091,14.33691485,-1053.334229,-1053.045728,-1053.328095,7.850516111,-0.166914728,4.008715419,3.841800692,1.840917976,0.543207255
carbene_103,CC(C=C(C)C=C1C)=C1N2C(C3=CC=CC=C3)=NN(C4=C(C)C=C(C)C=C4C)[C]2,7,0,-45.21603394,54.40566635,-0.30398,0.02027,-8.271721372,0.551575078,-3.860073147,8.82329645,0.84436496,1.184322003,3.030261504,1.77125487,2.867100045,13.48518098,15.38617729,-1171.291749,-1170.998115,-1171.280376,7.990192228,-0.309475252,4.14983374,3.840358488,1.776981228,0.562752146
carbene_11,C[C@H]1C2=C(N(C3=CC=CC=C3C(C)(C)C)[C]S2)[C@H](C(C)C)CC1,7,0,38.52556229,72.9701767,-0.30014,0.04305,-8.167229596,1.17145077,-3.497889413,9.338680366,0.655083474,1.526523016,3.13475328,1.734592445,3.040081725,13.44851856,15.55915897,-1270.662046,-1270.376716,-1270.627365,7.764228762,-0.943718563,4.353973663,3.410255099,1.335543201,0.748759006
carbene_12,O=C(C1CCCCC1)OC(C2=CC=CC=C2)CN3[C]SC=C3C,7,0,26.26693535,35.49417114,-0.3079,0.0401,-8.37839006,1.09117714,-3.64360646,9.4695672,0.700975438,1.426583508,2.923592816,1.683938802,2.942409571,13.39786492,15.46148682,-1341.298581,-1340.99994,-1341.262322,8.126439707,-0.986658153,4.55654893,3.569890777,1.398439955,0.715082543
carbene_13,CC1=CS[C]N1[C@H](C)C2=CC=C(C=CC=C3)C3=C2,7,0,-23.03435326,-40.82401276,-0.29444,0.01028,-8.012124616,0.279733192,-3.866195712,8.291857808,0.901334154,1.109466446,3.28985826,1.562413155,1.770729797,13.27633927,14.28980704,-1071.660813,-1071.369517,-1071.654178,7.926571974,-0.180547639,4.053559807,3.873012168,1.850253107,0.540466597
carbene_14,CC1=CS[C]N1[C@H]2[C@@H](C(C)C)CC[C@H](C)C2,7,0,54.19662857,11.08774376,-0.29726,0.05777,-8.088860764,1.572002578,-3.258429093,9.660863342,0.549503692,1.819823987,3.213122112,1.614105649,3.030908635,13.32803176,15.54998588,-1000.301259,-1000.014179,-1000.249171,7.811848712,-1.417387403,4.614618058,3.197230655,1.107598043,0.902854611
carbene_15,[C@H]1(N2C=CS[C]2)CCCC[C@@H]1N3[C]SC=C3,7,0,12.99987888,-65.99220276,-0.31141,0.04908,-8.473902074,1.335535512,-3.569183281,9.809437586,0.649327201,1.540055613,2.828080802,1.506891864,1.881042529,13.22081798,14.40011977,-1371.528447,-1371.219053,-1371.478022,8.419043892,-1.372134845,4.895589368,3.523454523,1.267950684,0.788674207
carbene_16,C1C2CC3CC1CC(C2)(C3)N4[C]N(C=C4)C56CC7CC(C5)CC(C7)C6,7,0,58.33176041,88.38350677,-0.28224,0.09325,-7.680145536,2.53746305,-2.571341243,10.21760859,0.323549084,3.090721164,3.62183734,1.782125643,3.596802428,13.49605176,16.11587967,-1005.295626,-1005.025281,-1005.203319,7.356465933,-2.5118027,4.934134316,2.422331617,0.594601817,1.681797753
carbene_17,CC(C=C1)=CC=C1N2C=CN(C3=CC=C(C)C=C3)[C]2,7,0,-32.17619705,-48.65977478,-0.29555,0.0406,-8.04232927,1.10478284,-3.468773215,9.14711211,0.657715106,1.520415133,3.259653606,1.571094842,2.230244665,13.28502096,14.74932191,-766.915597,-766.624169,-766.871527,7.930163879,-1.199206398,4.564685139,3.365478741,1.240660288,0.806022414
carbene_18,ClC(C=C1)=CC=C1N2C=CN(C3=CC=C(Cl)C=C3)[C]2,7,0,-54.71660233,-124.1508255,-0.30875,0.02129,-8.40151975,0.579330706,-3.911094522,8.980850456,0.851626493,1.174223686,2.900463126,1.506209411,1.65050684,13.22013553,14.16958409,-1607.498426,-1607.192848,-1607.471074,8.315205189,-0.744286213,4.529745701,3.785459488,1.581733775,0.632217643
carbene_19,CC(C=C1C)=CC(C)=C1N2C=CN(C3=C(C)C=C(C)C=C3C)[C]2,7,0,-3.589627743,14.75055313,-0.29897,0.05343,-8.135392258,1.453905102,-3.340743578,9.58929736,0.581928333,1.718424664,3.166590618,1.689760113,3.217702986,13.40368623,15.73678023,-924.195286,-923.90888,-924.138791,7.793508228,-1.537308043,4.665408136,3.128100093,1.048676762,0.953582683
carbene_2,C[C@@H](C1=CC=CC2=C1C=CC=C2)NC([C@@H](NC([C@H](OCC3=CC=CC=C3)NC(OC(C)(C)C)=O)=O)CC4=CS[C]N4CC)=O,7,0,36.49032593,108.4825745,-0.29306,0.0101,-7.974572884,0.27483514,-3.849868872,8.249408024,0.898336601,1.113168492,3.327409992,1.941251731,2.035290607,13.65517785,14.55436785,-2313.172771,-2312.886314,-2313.169404,7.79489601,-0.091620784,3.943258397,3.851637613,1.881072809,0.531611533
carbene_20,N1(C2CCCCC2)C=CN(C3CCCCC3)[C]1,7,0,47.58830261,6.493139744,-0.2898,0.09812,-7.88586372,2.669982568,-2.607940576,10.55584629,0.322160529,3.104042581,3.416119156,1.647734103,3.488634417,13.36166022,16.00771166,-695.565667,-695.282653,-695.462669,7.70120716,-2.802719777,5.251963468,2.449243691,0.571100189,1.751006249
carbene_21,CC(C)C1=C(C(C(C)C)=CC(C(C)C)=C1)N2CCN(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)[C]2,7,0,59.28619003,113.7449188,-0.29384,0.05701,-7.995797776,1.551321914,-3.222237931,9.54711969,0.543767001,1.839022961,3.3061851,1.939519366,2.955640134,13.65344548,15.47471738,-1397.205445,-1396.927633,-1397.160198,7.559653457,-1.231234216,4.395443836,3.164209621,1.138931914,0.878015611
carbene_22,CN1[C]N(C)C=C1,7,0,45.87057114,-124.8074112,-0.29606,0.09203,-8.056207084,2.504265142,-2.775970971,10.56047223,0.364851811,2.740838801,3.245775792,1.211767678,3.335773496,12.92569379,15.85485074,-304.806407,-304.507333,-304.712122,8.138222244,-2.565626849,5.351924546,2.786297697,0.725295619,1.378748159
carbene_23,CC(C)(C)N1C=CN(C(C)(C)C)[C]1,7,0,47.49495697,-18.33464432,-0.28564,0.102,-7.772664296,2.7755628,-2.498550748,10.5482271,0.295914934,3.379349558,3.52931858,1.531497665,3.554523359,13.24542378,16.0736006,-540.717267,-540.437898,-540.618882,7.602021607,-2.677193589,5.139607598,2.462414009,0.589877985,1.695265843
carbene_24,C[C@@H](C(C)(C)C)N1C=NN(C2=CC=CC=C2)[C]1,7,0,37.52688217,-22.56962204,-0.30313,0.03899,-8.248591682,1.060972486,-3.593809598,9.309564168,0.693666599,1.441614749,3.053391194,1.588059331,1.760394895,13.30198545,14.27947214,-709.16826,-708.868685,-709.113735,8.151855155,-1.483701585,4.81777837,3.334076785,1.153650828,0.866813403
carbene_25,C[Si](C(C)(C)C)(C)OC[C@H]1CCC2=CS[C]N21,7,0,37.01580429,-10.47558594,-0.3064,0.05135,-8.33757296,1.39730539,-3.470133785,9.73487835,0.618488904,1.616843881,2.964409916,1.628224121,2.933101052,13.34215024,15.4521783,-1326.983721,-1326.682829,-1326.934004,8.187692569,-1.352869174,4.770280871,3.417411698,1.224110595,0.816919651
carbene_26,C[Si](C)(C(C)(C)C)OC[C@H]1COCC2=CS[C]N21,7,0,37.1268692,-10.38869286,-0.31379,0.0455,-8.538665206,1.2381187,-3.650273253,9.776783906,0.681435478,1.467490368,2.76331767,1.641786693,2.783521688,13.35571281,15.30259893,-1402.197682,-1401.890655,-1402.155238,8.354634508,-1.154960662,4.754797585,3.599836923,1.362710572,0.733831542
carbene_27,N12C(COC[C@@H]2CC3=CC=CC=C3)=NN(C4=CC=CC=C4)[C]1,7,0,-48.11676025,-20.64447021,-0.30352,0.03527,-8.259204128,0.959746078,-3.649729025,9.218950206,0.722453298,1.384172518,3.042778748,1.620282392,1.775103517,13.33420851,14.29418076,-935.595899,-935.297016,-935.565474,8.133024866,-0.827906845,4.480465856,3.652559011,1.488816984,0.671674229
carbene_28,C1(C2=CC=CC=C2)=NN(C3=CC=CC=C3)[C]N1C4=CC=CC=C4,7,0,-57.16057205,-24.72684669,-0.29804,0.0135,-8.110085656,0.3673539,-3.871365878,8.477439556,0.88396229,1.131269978,3.19189722,1.614914676,1.751779157,13.32884079,14.2708564,-935.370707,-935.079188,-935.364299,7.932640117,-0.174370651,4.053505384,3.879134733,1.856132514,0.538754638
carbene_29,CC1=CC=CC(CN2C(C)=C(CCO)S[C]2)=[C@@]1[C@@]3=C(C)C=CC=C3CN4C(C)=C(CCO)S[C]4,7,0,30.13067627,89.43806458,-0.30625,0.03142,-8.33349125,0.854982188,-3.739254531,9.188473438,0.760845887,1.314326616,2.968491626,1.836967568,2.864865027,13.55089368,15.38394227,-2142.579906,-2142.286179,-2142.559068,7.992722888,-0.567031153,4.279877021,3.712845867,1.61046969,0.620936865
carbene_3,C[C@H](C1=CC=CC=C1)N2[C]N([C@H](C)C3=CC=CC=C3)C=C2,7,0,-16.63195801,-1.52979362,-0.29788,0.04771,-8.105731832,1.298255894,-3.403737969,9.403987726,0.615985075,1.623415958,3.196251044,1.637175042,3.189623114,13.35110116,15.70870036,-845.546165,-845.258465,-845.50083,7.82871978,-1.233628819,4.531174299,3.29754548,1.199888316,0.833410899
carbene_30,CCCCN1[C]SC(C)=C1C,7,0,44.76016235,-81.50991058,-0.29847,0.05976,-8.121786558,1.626153264,-3.247816647,9.747939822,0.541053452,1.848246226,3.180196318,1.447846544,3.161257613,13.16177266,15.68033486,-804.92216,-804.629836,-804.865716,7.954545294,-1.535920262,4.745232778,3.209312516,1.085266762,0.921432439
carbene_31,CCCCN1[C]SC=C1,7,0,45.50780487,-104.8042374,-0.30779,0.05349,-8.375396806,1.455537786,-3.45992951,9.830934592,0.608849144,1.642442977,2.92658607,1.349044802,2.950419632,13.06297092,15.46949688,-726.280866,-725.974532,-726.225475,8.335777008,-1.507266657,4.921521832,3.414255175,1.184302214,0.844379069
carbene_32,CCN1[C]N(C)C=C1,7,0,46.55979538,-113.2126541,-0.29537,0.09408,-8.037431218,2.560048512,-2.738691353,10.59747973,0.353878022,2.825832457,3.264551658,1.285562172,3.349338579,12.99948829,15.86841582,-344.125618,-343.82892,-344.03058,8.073567957,-2.586117033,5.329842495,2.743725462,0.706214998,1.415999382
carbene_33,CCN1[C]SC2=CC=CC=C21,7,0,29.76562881,-122.7380524,-0.31156,0.02356,-8.477983784,0.641100584,-3.9184416,9.119084368,0.841870957,1.1878305,2.823999092,1.371534928,1.646978406,13.08546104,14.16605565,-801.296899,-800.975838,-801.273769,8.736519295,-0.629399682,4.682959489,4.053559807,1.754376388,0.570003112
carbene_34,CC1=C(CCO)S[C]N1CC2=CC=CC=C2,7,0,9.826357841,-64.13687897,-0.30861,0.03848,-8.397710154,1.047094672,-3.675307741,9.444804826,0.715096142,1.398413361,2.904272722,1.523967524,1.709219394,13.23789364,14.22829664,-1032.565186,-1032.252138,-1032.528549,8.518474347,-0.996944062,4.757709204,3.760765143,1.486361803,0.672783705
carbene_35,CC1=C(CCO)S[C]N1C,7,0,46.10704422,-103.9797897,-0.30708,0.0525,-8.356076712,1.4285985,-3.463739106,9.784675212,0.613075464,1.631120569,2.945906164,1.36900453,1.624456904,13.08293064,14.14353415,-801.512918,-801.195728,-801.461966,8.631183966,-1.386475253,5.008829609,3.622354357,1.309832047,0.76345666
carbene_36,CC1=C(CCO)S[C]N1CC,7,0,43.40400314,-94.79173279,-0.30616,0.05207,-8.331042224,1.416897598,-3.457072313,9.747939822,0.613019222,1.631270217,2.970940652,1.421251802,1.65777042,13.13517792,14.17684767,-840.831896,-840.516843,-840.782685,8.573033204,-1.339100205,4.956066705,3.616966499,1.319841664,0.757666641
carbene_37,C12=NN(C3=CC=CC=C3)[C]N1[C@@H]4[C@@H](CC5=CC=CC=C54)OC2,7,0,-46.77353668,-27.69051361,-0.30239,0.03233,-8.228455246,0.879744562,-3.674355342,9.108199808,0.741139164,1.349274264,3.07352763,1.600952246,1.764836004,13.31487836,14.28391325,-934.387415,-934.090117,-934.358118,8.089894797,-0.797212386,4.443553592,3.646341206,1.496077848,0.668414415
carbene_38,C[C@@H](C1=CC=CC=C1)N2[C]SC(C)=C2C,7,0,9.216662407,-64.32608032,-0.29888,0.04509,-8.132943232,1.226962026,-3.452990603,9.359905258,0.636926538,1.570039777,3.169039644,1.507255751,1.753882807,13.22118187,14.27296005,-957.341094,-957.0356,-957.298358,8.312919432,-1.16290639,4.737912911,3.575006521,1.348765993,0.741418456
carbene_39,CC1=CS[C]N1CC2=CC=CC=C2,7,0,7.154186249,-83.45292664,-0.30615,0.04074,-8.33077011,1.108592436,-3.611088837,9.439362546,0.690722627,1.447759145,2.971212766,1.41891479,1.664662828,13.1328409,14.18374007,-878.703181,-878.383487,-878.663352,8.699321312,-1.083802851,4.891562081,3.80775923,1.482045011,0.674743339
carbene_4,CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1CCC2=NN(C3=CC=CC=C3)[C]N21,7,0,49.57182693,58.65494919,-0.29867,0.03892,-8.127228838,1.059067688,-3.534080575,9.186296526,0.679802,1.47101656,3.174754038,1.79050799,1.911322715,13.50443411,14.43039996,-1349.166322,-1348.872511,-1349.110031,7.995008645,-1.531756917,4.763382781,3.231625864,1.096217353,0.912227851
carbene_40,C[C@H](C1=C(C)C=C(C)C=C1C)N2[C]N([C@H](C)C3=C(C)C=C(C)C=C3C)C=C2,7,0,10.3701086,62.86858749,-0.29139,0.05613,-7.929129846,1.527375882,-3.200876982,9.456505728,0.541723008,1.845961839,3.37285303,1.782621313,3.349573379,13.49654743,15.86865062,-1081.455378,-1081.177024,-1081.401488,7.574402035,-1.466422346,4.520412191,3.053989845,1.031637556,0.969332683
carbene_41,C[C@@H](C1=CC=CC2=C1C=CC=C2)NC([C@@H](NC([C@H]([C@H](OCC3=CC=CC=C3)C)NC(OC(C)(C)C)=O)=O)CC4=CS[C]N4CC)=O,7,0,50.54131699,107.0201492,-0.28915,0.01431,-7.86817631,0.389395134,-3.739390588,8.257571444,0.846680048,1.181083696,3.433806566,1.969108397,2.065077992,13.68303451,14.58415524,-2391.820211,-2391.53624,-2391.811361,7.727248469,-0.24082089,3.984034679,3.74321379,1.758474838,0.568674614
carbene_42,CN1[C]N(C)C2=CC=CC=C21,7,0,28.403265,-124.0360718,-0.30549,0.03965,-8.312810586,1.07893201,-3.616939288,9.391742596,0.696476169,1.435799305,2.98917229,1.374264483,1.70586388,13.0881906,14.22494113,-458.457862,-458.147616,-458.41839,8.442228004,-1.074088381,4.758158193,3.684069812,1.426221011,0.701153603
carbene_43,COC(C=C1)=CC=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,7,0,-49.86185837,-19.30967522,-0.28078,0.03489,-7.640416892,0.949405746,-3.345505573,8.589822638,0.651492354,1.534937431,3.661565984,1.638700246,1.786465916,13.35262636,14.30554316,-1048.920538,-1048.644533,-1048.889602,7.510482457,-0.84181187,4.176147164,3.334335293,1.33110633,0.751254785
carbene_44,CC1(C)N2[C]N3C(OC[C@@H]3C4=CC=CC=C4)=C2OC1,7,0,-15.33507252,-35.80674744,-0.2682,0.04887,-7.29809748,1.329821118,-2.984138181,8.627918598,0.516061932,1.93775192,4.003885396,1.566218427,1.84573933,13.28014454,14.36481658,-841.125023,-840.861256,-841.078637,7.177469344,-1.262228,4.219848672,2.957620672,1.036473191,0.96481029
carbene_45,CC1=CC(C)=CC(C)=C1N2[C]N3C(CCC3)=N2,7,0,-18.80559349,-50.14525223,-0.30444,0.05686,-8.284238616,1.547240204,-3.368499206,9.83147882,0.577064097,1.732909749,3.01774426,1.555339503,1.755178604,13.26926562,14.27425585,-707.961504,-707.663164,-707.910721,8.118249076,-1.381876526,4.750062801,3.368186275,1.194160926,0.837408073
carbene_46,C12=NN(C3=CC=CC=C3)[C]N1CCC2,7,0,-2.929575443,-123.887764,-0.2979,0.03946,-8.10627606,1.073761844,-3.516257108,9.180037904,0.673421187,1.484954764,3.195706816,1.442838576,1.680480782,13.15676469,14.19955803,-590.003785,-589.708736,-589.945319,8.028696359,-1.590941712,4.809819035,3.218877323,1.077085348,0.928431532
carbene_47,CC1=CC(C)=CC(C)=C1N2[C]N3C(CO[C@H]4[C@@H]3C5=CC=CC=C5C4)=N2,7,0,-50.12584305,22.20471954,-0.30839,0.03549,-8.391723646,0.965732586,-3.71299553,9.357456232,0.736649762,1.357497215,2.91025923,1.689525218,1.834154679,13.40345133,14.35323192,-1052.344759,-1052.044336,-1052.313593,8.174930422,-0.848070492,4.511500457,3.663429965,1.487389754,0.672318737
carbene_48,CC(C=C1C)=CC(C)=C1N2CCN(C3=C(C)C=C(C)C=C3C)[C]2,7,0,2.53269577,13.63990784,-0.28954,0.05665,-7.878788756,1.54152581,-3.168631473,9.420314566,0.532902874,1.876514556,3.42319412,1.70587788,1.87292053,13.419804,14.39199778,-925.401551,-925.122158,-925.348335,7.60267468,-1.448081862,4.525378271,3.077296409,1.046294102,0.955754217
carbene_49,C[C@H](C1CCCCC1)N2C=CN([C@H](C)C3CCCCC3)[C]2,7,0,51.89526367,73.15158081,-0.29069,0.09729,-7.910081866,2.647397106,-2.63134238,10.55747897,0.327917429,3.049548184,3.39190101,1.737466004,3.387155929,13.45139212,15.90623317,-852.833221,-852.552018,-852.74238,7.651927314,-2.471910787,5.061919051,2.590008263,0.662608661,1.509186432
carbene_5,C12=NN(C3=CC=CC=C3)[C]N1[C@@H](CC4=CC=CC=C4)CC2,7,0,-47.77280426,-21.28184509,-0.29788,0.0371,-8.105731832,1.00954294,-3.548094446,9.115274772,0.690542771,1.448136223,3.196251044,1.608447918,1.784480993,13.32237403,14.30355824,-860.376744,-860.083612,-860.343177,7.976532105,-0.913405064,4.444968584,3.531563521,1.402927902,0.712795004
carbene_50,C[C@H](C1=CC=C(C=CC=C2)C2=C1)N3C=CN([C@H](C)C4=CC(C=CC=C5)=C5C=C4)[C]3,7,0,-44.86859131,50.31513596,-0.29386,0.01465,-7.996342004,0.39864701,-3.798847497,8.394989014,0.859515259,1.163446478,3.305640872,1.748199041,3.332388648,13.46212516,15.85146589,-1152.826511,-1152.539273,-1152.812286,7.816148113,-0.387082165,4.101615139,3.714532974,1.681990478,0.594533687
carbene_51,C[C@H](C1=C(C=CC=C2)C2=CC3=C1C=CC=C3)N4C=CN([C@H](C)C5=C(C=CC=C6)C6=CC7=C5C=CC=C7)[C]4,7,0,-16.57753181,98.66003418,-0.26615,-0.01543,-7.24231411,-0.419871902,-3.831093006,6.822442208,1.075661264,0.929660696,4.059668766,1.838699942,2.023712886,13.55262606,14.54279013,-1460.072537,-1459.813545,-1460.09033,7.047534909,0.48417244,3.281681234,3.765853675,2.160729956,0.462806561
carbene_52,C[C@H](C1=CC=CC2=C1C=C3C(C=CC=C3)=C2)N4C=CN([C@H](C)C5=CC=CC6=C5C=C7C(C=CC=C7)=C6)[C]4,7,0,-16.4765377,98.76237488,-0.26392,-0.01521,-7.181632688,-0.413885394,-3.797759041,6.767747294,1.065566806,0.938467672,4.120350188,1.839994852,2.043705783,13.55392097,14.56278303,-1460.092618,-1459.835851,-1460.110265,6.986989544,0.480199576,3.253394984,3.73359456,2.142335684,0.466780256
carbene_53,C[C@H](C1=C(C=CC2=CC=CC(C=C3)=C24)C4=C3C=C1)N5C=CN([C@@H](C6=CC=C7C8=C6C=CC9=C8C(C=C7)=CC=C9)C)[C]5,7,0,-16.03203392,99.78490448,-0.2645,-0.01369,-7.1974153,-0.372524066,-3.784969683,6.824891234,1.049540206,0.952798182,4.104567576,1.867227151,2.030544786,13.58115327,14.54962203,-1612.568586,-1612.31087,-1612.589743,7.012813162,0.57571159,3.218550786,3.794262376,2.236476591,0.447131888
carbene_54,CC(C=C1C)=CC(C)=C1N2C(C3=CC=CC=C3)=C(C4=CC=CC=C4)N(C5=C(C)C=C(C)C=C5C)[C]2,7,0,-1.965993881,98.58905029,-0.27857,0.02069,-7.580279698,0.563003866,-3.508637916,8.143283564,0.755870769,1.322977472,3.721703178,1.843546573,1.976058867,13.55747269,14.49513611,-1386.314538,-1386.051204,-1386.304262,7.165686808,-0.279624347,3.722655577,3.443031231,1.592205323,0.628059701
carbene_55,C[C@H](C1=CC=CC=C1)N2C(C3=CC=CC=C3)=C(C4=CC=CC=C4)N([C@@H](C5=CC=CC=C5)C)[C]2,7,0,-18.91232109,91.71058655,-0.27941,0.02612,-7.603137274,0.710761768,-3.446187753,8.313899042,0.714238288,1.400092963,3.698845602,1.802609694,1.958943307,13.51653581,14.47802055,-1307.661974,-1307.39679,-1307.644296,7.216027898,-0.481043129,3.848535513,3.367492384,1.473288335,0.678753762
carbene_56,CC(C)C1=C(C(C(C)C)=CC(C(C)C)=C1)N2C(C)=C(C)N(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)[C]2,7,0,59.78468704,114.3799286,-0.29152,0.05541,-7.932667328,1.507783674,-3.212441827,9.440451002,0.546572536,1.829583329,3.369315548,1.957796723,2.072039115,13.67172284,14.59111636,-1474.645963,-1474.370505,-1474.603214,7.495597821,-1.163260139,4.32942898,3.166168841,1.157730636,0.863758779
carbene_57,C[C@H](C1=C(C=CC=C2)C2=CC=C1)N3C=CN([C@H](C)C4=C(C=CC=C5)C5=CC=C4)[C]3,7,0,-43.8200264,51.12680817,-0.29086,0.01199,-7.914707804,0.326264686,-3.794221559,8.24097249,0.873447718,1.144888216,3.387275072,1.747603162,3.392191661,13.46152928,15.91126891,-1152.825068,-1152.537358,-1152.813872,7.828991894,-0.304658834,4.066825364,3.76216653,1.740165329,0.574658041
carbene_58,CC(C=CC=C1)=C1N2[C]N(CCCS(=O)(O)=O)[C@H](C3=CC=CC=C3)[C@H]2C4=CC=CC=C4,7,0,-19.37717438,67.68850708,-0.2892,0.02493,-7.86953688,0.678380202,-3.595578339,8.547917082,0.756218355,1.322369383,3.432445996,1.777557022,1.93992759,13.49148314,14.45900484,-1701.717436,-1701.441388,-1701.698501,7.511652547,-0.515247859,4.013450203,3.498202344,1.524551075,0.655930796
carbene_59,CC1=CC(C)=CC(C)=C1CN2[C]N(C[C@H]3CCCN3S(=O)(O)=O)CC2,7,0,38.61585999,30.18470573,-0.29309,0.0516,-7.975389226,1.40410824,-3.285640493,9.379497466,0.575480376,1.737678716,3.32659365,1.730934082,1.99989102,13.4448602,14.51896827,-1490.336225,-1490.052061,-1490.291555,7.73250027,-1.215533238,4.474016754,3.258483516,1.186597571,0.8427457
carbene_6,C12=NN(C3=CC=CC=C3)[C]N1[C@@H]4[C@@H](CCC5=CC=CC=C54)C2,7,0,-50.69456863,-16.82496452,-0.29714,0.03526,-8.085595396,0.959473964,-3.563060716,9.04506936,0.701785755,1.424936303,3.21638748,1.61828502,1.792995551,13.33221113,14.3120728,-898.491275,-898.199531,-898.459671,7.938762682,-0.859989086,4.399375884,3.539386798,1.4237541,0.702368478
carbene_60,COC(C=C1)=CC=C1N2[C]N3[C@H]4[C@H](CC5=C4C=CC=C5)OCC3=N2,7,0,-50.10064316,-19.51572418,-0.28192,0.04167,-7.671437888,1.133899038,-3.268769425,8.805336926,0.606725991,1.648190475,3.630544988,1.635424476,1.784462056,13.34935059,14.3035393,-1048.924396,-1048.647193,-1048.888102,7.543081714,-0.987610552,4.265346133,3.277735581,1.259399613,0.794029146
carbene_61,CN1C(C2=C(C)SC(C3=CC=CC=C3)=C2)=C(C4=C(C)SC(C5=CC=CC=C5)=C4)N(C)[C]1,7,0,-46.89095306,50.49931335,-0.27231,0.00912,-7.409936334,0.248167968,-3.580884183,7.658104302,0.83720011,1.194457559,3.892046542,1.76538484,1.887342306,13.47931096,14.40641955,-1949.218865,-1948.958168,-1949.218497,7.093930346,-0.010013795,3.55197207,3.541958275,1.765986356,0.566255791
carbene_62,CC1=CC(C)=CC(C)=C1N2[C]N3[C@H](C4=CC=CC=C4)[C@H](C5=CC=CC=C5)OCC3=N2,7,0,-43.77436447,54.50901413,-0.30514,0.03602,-8.303286596,0.980154628,-3.661565984,9.283441224,0.722095672,1.384858044,2.99869628,1.759359873,2.585916488,13.47328599,15.10499373,-1245.278406,-1244.983721,-1245.247842,8.018791409,-0.83168923,4.425240319,3.59355109,1.459085666,0.685360718
carbene_65,CC1=CC(=C(C(=C1)C)N2[C]N3[C@@H]4[C@H]5CC[C@@]([C@@H]4OCC3=N2)(C5(C)C)C)C,7,0,39.37641907,69.44390106,-0.30781,0.0551,-8.375941034,1.49934814,-3.438296447,9.875289174,0.598558799,1.670679642,2.926041842,1.758944172,2.689836981,13.47287029,15.20891423,-1095.282953,-1094.98246,-1095.225693,8.17683522,-1.558124764,4.867479992,3.309355228,1.12500021,0.888888723
carbene_66,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5)[C]N43,7,0,-38.97260666,71.22566223,-0.3107,-0.01147,-8.45458198,-0.312114758,-4.383348369,8.142467222,1.179847729,0.847567,2.847400896,1.815553821,1.89575572,13.52947994,14.41483297,-2515.068744,-2514.765146,-2515.08665,8.261326617,0.487247328,3.887039644,4.374286973,2.46130581,0.4062884
carbene_67,CC(C=C1C)=CC(C)=C1N2C(Cl)=C(Cl)N(C3=C(C)C=C(C)C=C3C)[C]2,7,0,-4.356141567,14.60518456,-0.3043,0.04585,-8.28042902,1.24764269,-3.516393165,9.52807171,0.648873207,1.541133136,3.021553856,1.690474302,1.817585715,13.40440042,14.33666296,-1843.408689,-1843.113885,-1843.365851,8.022029566,-1.165681953,4.593855759,3.428173806,1.279140689,0.781774834
carbene_68,CC(C)C(C=CC=C1C(C)C)=C1N2C(C)=C(C)S[C]2,7,0,31.42634201,25.93210793,-0.30219,0.04868,-8.223012966,1.324650952,-3.449181007,9.547663918,0.623024109,1.605074322,3.07896991,1.645158815,2.967910851,13.35908493,15.4869881,-1114.613371,-1114.323902,-1114.570949,7.876856747,-1.154362011,4.515609379,3.361247368,1.250992161,0.799365521
carbene_69,CC1=NN(C2=CC=CC=C2)[C]O1,7,0,28.20954323,-131.9990082,-0.31679,0.0283,-8.620299406,0.77008262,-3.925108393,9.390382026,0.820332754,1.219017521,2.68168347,1.36505852,1.558201906,13.07898463,14.07727915,-532.446955,-532.13032,-532.401186,8.616081639,-1.245438567,4.930760103,3.685321536,1.377231354,0.726094419
carbene_7,CC(O[C@H]1C2=CC=CC=C2)(C)OC[C@@H]1N3C=NN(C4=CC=CC=C4)[C]3,7,0,-25.07944107,16.56750298,-0.30116,0.04154,-8.194985224,1.130361556,-3.532311834,9.32534678,0.66899533,1.494778745,3.106997652,1.685293905,1.830648225,13.39922002,14.34972547,-1089.458608,-1089.162274,-1089.422087,8.063663008,-0.993787539,4.528725273,3.534937734,1.379613912,0.724840472
carbene_70,CC1=CC(C)=CC(C)=C1CN2C(C)=C(CCO)S[C]2,7,0,33.19474411,-6.110077858,-0.30491,0.04292,-8.297027974,1.167913288,-3.564557343,9.464941262,0.671217533,1.489829974,3.004954902,1.624436999,1.762303838,13.33836311,14.28138108,-1150.521105,-1150.213191,-1150.483495,8.37877102,-1.023420754,4.701095887,3.677675133,1.438525687,0.695156165
carbene_71,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5)[C]N43,7,0,-46.00722122,26.90912056,-0.29324,0.03665,-7.979470936,0.99729781,-3.491086563,8.976768746,0.678845904,1.473088361,3.32251194,1.712225315,1.855609236,13.42615143,14.37468648,-1166.648608,-1166.361789,-1166.617441,7.804746537,-0.848097704,4.32642212,3.478324416,1.398238592,0.715185524
carbene_72,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(CC5=CC=CC=C5)[C]N43,7,0,-37.87907791,55.85832596,-0.29854,0.03853,-8.123691356,1.048455242,-3.537618057,9.172146598,0.682214429,1.465814789,3.17829152,1.735806192,2.745077407,13.44973231,15.26415465,-1205.965116,-1205.676185,-1205.932334,7.862217013,-0.892044115,4.377130564,3.485086449,1.387418924,0.720762837
carbene_73,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=C(F)C(F)=C(F)C(F)=C5F)[C]N43,7,0,-45.07790756,17.00420952,-0.3166,0.02183,-8.61512924,0.594024862,-4.010552189,9.209154102,0.873290244,1.145094666,2.686853636,1.716086904,2.015867845,13.43001302,14.53494509,-1662.88249,-1662.574362,-1662.863874,8.384594259,-0.506567422,4.445580841,3.939013419,1.745084306,0.573038218
carbene_74,OC(C1=CC=C(C=CC=C2)C2=C1)(C3=CC=C(C=CC=C4)C4=C3)[C@@H]5CCC6=NN(C7=CC=CC=C7)[C]N65,7,0,-22.0002327,90.08345795,-0.28836,0.0042,-7.846679304,0.11428788,-3.866195712,7.960967184,0.938797318,1.065192647,3.455303572,1.811220129,1.924135547,13.52514624,14.44321279,-1473.928269,-1473.642656,-1473.930684,7.771929588,0.065715531,3.853107029,3.91882256,1.992829441,0.50179909
carbene_75,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H]3CCC4=NN(C5=C(C)C=C(C)C=C5C)[C]N43,7,0,-0.998097897,61.4817276,-0.30259,0.03883,-8.233897526,1.056618662,-3.588639432,9.290516188,0.693090282,1.442813477,3.06808535,1.779770851,2.643366452,13.49369697,15.1624437,-1284.609661,-1284.318983,-1284.57619,7.909755329,-0.910792769,4.410274049,3.49948128,1.388390958,0.72025822
carbene_76,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=C(C)C=C(C)C=C5C)[C]N43,7,0,-37.66388702,74.46273041,-0.30834,-0.01565,-8.390363076,-0.42585841,-4.408110743,7.964504666,1.219877515,0.819754432,2.9116198,1.87646497,1.950898842,13.59039109,14.46997609,-2633.020843,-2632.721993,-2633.04358,8.13212689,0.618705602,3.756710644,4.375416246,2.548009301,0.392463246
carbene_77,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=C(OC)C=C5)[C]N43,7,0,-38.85475922,71.59588623,-0.28771,-0.01033,-7.828991894,-0.281093762,-4.055042828,7.547898132,1.0892683,0.918047463,3.472990982,1.83908585,1.923898914,13.55301196,14.44297616,-2629.602327,-2629.320997,-2629.619369,7.655383162,0.463736679,3.595823242,4.05955992,2.291551286,0.436385607
carbene_78,OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]3CCC4=NN(C5=CC=CC=C5C(C)C)[C]N43,7,0,-41.31432343,96.97042084,-0.31328,-0.01835,-8.524787392,-0.49932919,-4.512058291,8.025458202,1.26838054,0.788406924,2.777195484,1.873074499,1.976976863,13.58700061,14.49605411,-2633.012367,-2632.708841,-2633.037008,8.259367396,0.670516107,3.794425644,4.464941752,2.626972659,0.380666314
carbene_79,CC1=C(CCO)S[C]N1CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,7,0,-26.17989159,-40.24741364,-0.32108,-0.00316,-8.737036312,-0.085988024,-4.411512168,8.651048288,1.124802392,0.889045051,2.564946564,1.623833889,1.722495017,13.33776,14.24157226,-1706.771444,-1706.447341,-1706.778683,8.819296374,0.196983324,4.311156525,4.508139849,2.357061821,0.42425701
carbene_8,CC(C)(C)[C@H]1COC2=NN(C3=CC=CC=C3)[C]N21,7,0,29.96425056,-31.52409363,-0.29492,0.03983,-8.025186088,1.083830062,-3.470678013,9.10901615,0.661191377,1.512421417,3.276796788,1.574230159,1.750703916,13.28815627,14.26978116,-783.173296,-782.882315,-783.138771,7.918000383,-0.939473585,4.428736984,3.489263399,1.374540768,0.727515708
carbene_80,O=C(C1=C(C=CC=C2)C2=CC=C1)N[C@@H]3C4=C(C=CC=C4)C[C@H]3N5C=NN(C6=CC=CC=C6)[C]5,7,0,-52.64587784,45.46413422,-0.30316,-0.00356,-8.249408024,-0.096872584,-4.173140304,8.15253544,1.068078767,0.936260537,3.052574852,1.771069935,1.887402883,13.48499605,14.40648013,-1374.465198,-1374.165444,-1374.474158,8.156725996,0.243814144,3.956455926,4.20027007,2.229554555,0.448520086
carbene_81,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC[C@@H]2CCC3=NN(C4=CC=CC=C4)[C]N32,7,0,-61.27743912,-6.319019794,-0.30165,0.00546,-8.20831881,0.148574244,-4.029872283,8.356893054,0.971645234,1.029182221,3.093664066,1.731296116,2.222396915,13.44522223,14.74147416,-2081.621043,-2081.324844,-2081.623216,8.059989469,0.059130372,4.000429548,4.05955992,2.059782149,0.485488235
carbene_82,N1(C2=CC=CC=C2)COC=N1,7,0,28.5702095,-131.6726685,-0.26895,0.04962,-7.31850603,1.350229668,-2.984138181,8.668735698,0.513632033,1.946919069,3.983476846,1.31987112,1.927816629,13.03379724,14.44689387,-494.354594,-494.085927,-494.303302,7.310805204,-1.395727129,4.353266166,2.957539038,1.004652234,0.995369309
carbene_83,COC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,7,0,-16.11603928,-91.40763855,-0.27681,0.04852,-7.532387634,1.320297128,-3.106045253,8.852684762,0.544892164,1.835225511,3.769595242,1.492659403,1.699511639,13.20658552,14.21858888,-704.538014,-704.264334,-704.494192,7.447215952,-1.192457971,4.319836961,3.127378991,1.132044964,0.883357139
carbene_84,CC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,7,0,-16.91576576,-91.6618042,-0.28943,0.04309,-7.875795502,1.172539226,-3.351628138,9.048334728,0.620744674,1.610968313,3.426187374,1.481968652,1.70067164,13.19589477,14.21974889,-629.324212,-629.038816,-629.285415,7.766024714,-1.055720686,4.4108727,3.355152014,1.276056441,0.783664396
carbene_85,FC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,7,0,-2.378750801,-124.5048676,-0.2982,0.0385,-8.11443948,1.0476389,-3.53340029,9.16207838,0.681336542,1.467703459,3.187543396,1.443375733,1.636456533,13.15730185,14.15553378,-689.260144,-688.963845,-689.213478,8.062710609,-1.269847192,4.6662789,3.396431708,1.236075746,0.80901191
carbene_86,ClC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,7,0,-1.829629302,-124.496254,-0.29831,0.03018,-8.117432734,0.821240052,-3.648096341,8.938672786,0.744439764,1.343292028,3.184550142,1.448489656,1.626260478,13.16241577,14.14533772,-1049.615362,-1049.319871,-1049.571704,8.040723797,-1.187995301,4.614359549,3.426364248,1.272112829,0.786093794
carbene_87,BrC(C=C1)=CC=C1N2[C]N3C(CCC3)=N2,7,0,-1.868261695,-123.9947815,-0.29849,0.029,-8.122330786,0.7891306,-3.666600093,8.911461386,0.754307047,1.325720082,3.17965209,1.449008745,1.622967647,13.16293486,14.14204489,-3163.619958,-3163.324763,-3163.578589,8.032669223,-1.125708406,4.579188815,3.453480408,1.302253239,0.767899799
carbene_88,FC(C(F)=C1F)=C(F)C(F)=C1N2[C]N3C(CCC3)=N2,7,0,4.808289051,-147.8294067,-0.32651,0.02296,-8.884794214,0.624773744,-4.130010235,9.509567958,0.89683278,1.115035068,2.417188662,1.448844766,2.431605669,13.16277088,14.95068291,-1086.235238,-1085.911118,-1086.213365,8.819758968,-0.595194952,4.70747696,4.112282008,1.796170587,0.556739993
carbene_89,C12=NN(C3=CC=CC=C3)[C]N1[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)CC2,7,0,-46.6120224,26.14731407,-0.29611,0.0372,-8.057567654,1.01226408,-3.522651787,9.069831734,0.684085217,1.461806184,3.244415222,1.703823112,1.847563245,13.41774923,14.36664049,-1091.422927,-1091.13297,-1091.389732,7.89013591,-0.903282423,4.396709166,3.493426743,1.387859641,0.720533958
carbene_90,C12=NN(C3=CC=CC=C3)[C]N1CCOC2,7,0,-3.819616318,-125.6684875,-0.30346,0.03628,-8.257571444,0.987229592,-3.635170926,9.244801036,0.714697245,1.399193864,3.044411432,1.460013091,1.670446494,13.17393921,14.18952374,-665.223567,-664.922957,-665.169639,8.180018954,-1.467456379,4.823737667,3.356281287,1.167624035,0.856440061
carbene_91,COC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,7,0,-15.31238747,-91.22614288,-0.28159,0.04517,-7.662458126,1.229138938,-3.216659594,8.891597064,0.581835798,1.718697962,3.63952475,1.508048003,1.700095271,13.22197412,14.21917252,-779.756806,-779.478313,-779.716492,7.57818442,-1.09700038,4.3375924,3.24059202,1.21051446,0.826095047
carbene_92,FC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,7,0,-3.316693544,-126.1518478,-0.30358,0.03497,-8.260836812,0.951582658,-3.654627077,9.21241947,0.724907236,1.37948685,3.041146064,1.461460258,1.630363372,13.17538637,14.14944062,-764.478692,-764.176954,-764.436214,8.210713413,-1.155885849,4.683299631,3.527413782,1.328406142,0.752781825
carbene_93,ClC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,7,0,-3.095966339,-126.098999,-0.3033,0.02693,-8.25321762,0.732803002,-3.760207309,8.986020622,0.786730835,1.271082759,3.048765256,1.466227532,1.622047996,13.18015365,14.14112524,-1124.834932,-1124.534367,-1124.795419,8.178794441,-1.075204048,4.626999245,3.551795196,1.363221437,0.73355654
carbene_94,N#CC(C=C1)=CC=C1N2[C]N3C(COCC3)=N2,7,0,-4.021329403,-126.589592,-0.32011,-0.00244,-8.710641254,-0.066395816,-4.388518535,8.644245438,1.113983578,0.897679301,2.591341622,1.49490279,1.633635324,13.2088289,14.15271257,-757.46508,-757.148578,-757.470303,8.612462523,0.142125142,4.23516869,4.377293832,2.262094228,0.442068234
carbene_95,CC(C=C1C)=CC(C)=C1N2[C]N3C(COCC3)=N2,7,0,-18.65919304,-50.20882416,-0.30874,0.05458,-8.401247636,1.485198212,-3.458024712,9.886445848,0.604764093,1.653537325,2.90073524,1.573288464,1.757543741,13.28721458,14.27662099,-783.180417,-782.877984,-783.122428,8.229625336,-1.577961875,4.903793605,3.325831731,1.127816298,0.886669222
carbene_96,C[C@@H](CC)[C@H]1COCC2=NN(C3=CC=CC=C3)[C]N21,7,0,26.7446785,-30.30007172,-0.3033,0.03608,-8.25321762,0.981787312,-3.635715154,9.235004932,0.715669606,1.397292817,3.048765256,1.61120396,1.765865709,13.32513007,14.28494295,-822.491001,-822.192463,-822.438497,8.123636933,-1.428707346,4.776172139,3.347464794,1.17306498,0.852467696
carbene_97,CC(C)(C)[C@H]1COCC2=NN(C3=C(C)C=C(C)C=C3C)[C]N21,7,0,32.64476395,28.02710915,-0.30793,0.05471,-8.379206402,1.488735694,-3.445235354,9.867942096,0.60142462,1.662718764,2.922776474,1.693867102,2.646445858,13.40779322,15.1655231,-940.450838,-940.15042,-940.394198,8.174794365,-1.541253696,4.858024031,3.316770335,1.132246916,0.883199579
carbene_98,CC(C)[C@H]1COCC2=NN(C3=C(C)C=C(C)C=C3C)[C]N21,7,0,8.372828484,15.05251598,-0.30775,0.05507,-8.37430835,1.498531798,-3.437888276,9.872840148,0.598565135,1.670661956,2.927674526,1.666553961,1.795346401,13.38048008,14.31442365,-901.133386,-900.83232,-901.076168,8.192427352,-1.556981885,4.874704619,3.317722734,1.129020628,0.88572341
carbene_99,CC(C=C(C)C=C1C)=C1N2[C]N3C(COC[C@@H]3CC4=CC=CC=C4)=N2,7,0,-2.284466743,15.09523106,-0.30914,0.04637,-8.412132196,1.261792618,-3.575169789,9.673924814,0.660633573,1.513698428,2.88985068,1.704507459,1.836898036,13.41843357,14.35597528,-1053.552966,-1053.251233,-1053.509031,8.210577356,-1.195532859,4.703055108,3.507522249,1.307948987,0.764555812
enamine_iminium_1,O=C([C@H]1NCCC1)O,8,0,41.93137741,-113.1944275,-0.35257,0.06509,-9.593923298,1.771190026,-3.911366636,11.36511332,0.673059235,1.48575333,1.708059578,1.303822154,1.5505567,13.01774827,14.06963395,-401.190443,-400.829094,-401.121303,9.832812179,-1.881396196,5.857104187,3.975707991,1.349323277,0.741112243
enamine_iminium_10,N[C@H]1CCC[C@H]1C(O)=O,8,0,45.26663589,-98.31252289,-0.34167,0.07386,-9.297319038,2.009834004,-3.643742517,11.30715304,0.587100019,1.70328729,2.004663838,1.393374515,1.703295235,13.10730063,14.22237248,-440.522679,-440.169965,-440.452554,9.59784174,-1.908199425,5.753020582,3.844821157,1.284772888,0.778347683
enamine_iminium_100,N[C@@H](C1=CC=NC2=C1C=C(OC)C=C2)[C@H]3[N@@](CC4)C[C@H](CC)[C@@H]4C3,8,0,42.20580673,50.99028778,-0.28207,0.00438,-7.675519598,0.119185932,-3.778166833,7.79470553,0.915656439,1.092112672,3.626463278,1.734685047,1.847304108,13.44861116,14.36638135,-1017.89663,-1017.62025,-1017.89837,7.520686732,0.047347836,3.736669448,3.784017284,1.915982535,0.521925426
enamine_iminium_101,O=C1CN[C@H](C2=C(C)C=CC=C2C)N1C,8,0,9.780913353,-57.82152176,-0.31762,0.0403,-8.642884868,1.09661942,-3.773132724,9.739504288,0.730865254,1.368241265,2.659098008,1.524302386,1.680753036,13.2382285,14.19983028,-651.683297,-651.368443,-651.647073,8.567618136,-0.985705754,4.776661945,3.790956191,1.504329698,0.664747895
enamine_iminium_102,O=C(NC12C[C@H](C[C@@H]3C2)C[C@H](C3)C1)[C@H]4NC[C@H](OC(C)=O)C4,8,0,49.74802017,48.91468811,-0.33035,0.07559,-8.98928599,2.056909726,-3.466188132,11.04619572,0.54382796,1.83881682,2.312696886,1.707323522,1.84796026,13.42124964,14.36703751,-998.779134,-998.453101,-998.704024,8.871814376,-2.043848254,5.457831315,3.413983061,1.067757473,0.936542263
enamine_iminium_103,O=C(NC1CCCCC1)[C@H]2N[C@H](C(NC3CCCCC3)=O)CC2,8,0,51.77384186,74.78514099,-0.32772,0.06593,-8.917720008,1.794047602,-3.561836203,10.71176761,0.59218411,1.68866402,2.384262868,1.759095095,1.875519129,13.47302121,14.39459637,-1019.436415,-1019.110686,-1019.376272,8.863542111,-1.63657523,5.25005867,3.61348344,1.24353492,0.804159163
enamine_iminium_104,CN1CCC[C@H]1CN2CCCC2,8,0,51.1591301,-13.40786457,-0.28705,0.10428,-7.81103237,2.837604792,-2.486713789,10.64863716,0.290353844,3.444073569,3.490950506,1.543407628,1.894159274,13.25733374,14.41323652,-502.624797,-502.34071,-502.523211,7.730404992,-2.76429728,5.247351136,2.483053856,0.587492269,1.702150058
enamine_iminium_105,OC[C@H]1N(CCC1)C,8,0,44.81160736,-92.41455841,-0.28702,0.10223,-7.810216028,2.781821422,-2.514197303,10.59203745,0.298393397,3.351280588,3.491766848,1.381888845,2.662747493,13.09581496,15.18182474,-366.447819,-366.157246,-366.350633,7.906898132,-2.64456712,5.275732626,2.631165506,0.65612043,1.524110444
enamine_iminium_106,CN1CC[C@@H](N(C)C)C1,8,0,47.73099136,-79.64793396,-0.28648,0.10116,-7.795521872,2.752705224,-2.521408324,10.5482271,0.301353956,3.318356965,3.506461004,1.451619243,2.188587297,13.16554536,14.70766454,-385.879141,-385.590656,-385.780224,7.850080729,-2.691670054,5.270875391,2.579205338,0.631043202,1.584677556
enamine_iminium_107,C[C@@H](N1C(C2=CC=CC=C2)=N[C@@H](C(C)(C)C)C1)C3=CC4=CC=CC=C4C=C3,8,0,10.17521,65.92583466,-0.28403,0.01141,-7.728853942,0.310482074,-3.709185934,8.039336016,0.85567143,1.168672886,3.573128934,1.764905045,2.126054204,13.47883116,14.64513145,-1079.073903,-1078.801626,-1079.067443,7.409038358,-0.175785644,3.792412001,3.616626357,1.724494359,0.579880122
enamine_iminium_108,C12=CC=CC=C1CC3[C@@H](CCN3)CN2,8,0,31.92433929,-33.15812683,-0.30541,0.05509,-8.310633674,1.499076026,-3.405778824,9.8097097,0.591216751,1.691427041,2.991349202,1.509956219,1.706427114,13.22388233,14.22550436,-576.422299,-576.118894,-576.369759,8.256074817,-1.429686956,4.842880887,3.41319393,1.202785396,0.83140351
enamine_iminium_109,OC[C@@H](N)[C@H](O)C1=CC=C([N+]([O-])=O)C=C1,8,0,23.68525505,-89.99324036,-0.33162,-0.03368,-9.023844468,-0.916479952,-4.97016221,8.107364516,1.523461314,0.656399996,2.278138408,1.514849847,1.939229551,13.22877596,14.4583068,-760.528512,-760.185667,-760.558597,9.329292433,0.818654969,4.255318732,5.073973701,3.025062368,0.330571697
enamine_iminium_11,O=C([C@H]1NC2=CC=CC=C2C1)O,8,0,25.76325989,-104.3108444,-0.29448,0.03593,-8.013213072,0.977705602,-3.517753735,8.990918674,0.688171687,1.453125752,3.288769804,1.380583215,1.724770556,13.09450933,14.2438478,-553.61682,-553.32181,-553.581408,8.027635114,-0.963610097,4.495622605,3.532012509,1.387473266,0.720734607
enamine_iminium_110,O=C(NS(=O)(=O)C)[C@H]1NCCC1,8,0,40.32592392,-104.0844193,-0.34905,0.04773,-9.49813917,1.298800122,-4.099669524,10.79693929,0.778335867,1.284792392,1.803843706,1.429353388,1.665978247,13.1432795,14.18505549,-969.284687,-968.930303,-969.237357,9.643284778,-1.287915562,5.46560017,4.177684608,1.596626916,0.626320395
enamine_iminium_111,O=C(NS(=O)(=O)c1ccccc1)[C@H]1NCCC1,8,0,25.52588272,-74.75315094,-0.34557,0.01242,-9.403443498,0.337965588,-4.532738955,9.741409086,1.054555981,0.948266396,1.898539378,1.543793364,1.587600747,13.25771948,14.10667799,-1161.012377,-1160.664093,-1161.001864,9.477295238,-0.286073448,4.881684343,4.595610895,2.163150873,0.462288605
enamine_iminium_112,O=C(NS(=O)(=O)c1ccc(cc1)Cl)[C@H]1NCCC1,8,0,25.36522865,-74.98530579,-0.34517,0.00281,-9.392558938,0.076464034,-4.658047452,9.469022972,1.145704585,0.872825345,1.909423938,1.561240533,1.595333409,13.27516665,14.11441065,-1620.623063,-1620.278518,-1620.60082,9.375551813,-0.60526317,4.990407492,4.385144321,1.926645344,0.519036886
enamine_iminium_113,O=C([C@H]1NCCC1)NS(=O)(c2ccc([N+]([O-])=O)cc2)=O,8,0,24.39559174,-75.3307724,-0.35513,-0.04986,-9.663584482,-1.356760404,-5.510172443,8.306824078,1.827533608,0.54718556,1.638398394,1.588850856,1.689266291,13.30277697,14.20834354,-1365.531139,-1365.172515,-1365.579134,9.758661114,1.306011143,4.226324985,5.532336128,3.620964212,0.276169534
enamine_iminium_114,O=C(NS(=O)(=O)c1cccs1)[C@H]1NCCC1,8,0,16.10360146,-97.73213959,-0.3403,0.00446,-9.26003942,0.121362844,-4.569338288,9.381402264,1.112778868,0.898651141,2.041943456,1.50933019,1.632443967,13.22325631,14.15152121,-1481.781682,-1481.443041,-1481.777946,9.214895707,-0.10166179,4.658278749,4.556616958,2.228586912,0.448714831
enamine_iminium_115,O=C(Nc1c(c(c(c(c1F)F)F)F)F)[C@H]1NCCC1,8,0,2.630671024,-104.5313644,-0.33453,0.02312,-9.103029642,0.629127568,-4.236951037,9.73215721,0.922290593,1.084256966,2.198953234,1.495866993,1.588640636,13.20979311,14.10771788,-1108.601726,-1108.253262,-1108.578795,9.482193289,-0.623984613,5.053088951,4.429104338,1.941086475,0.515175399
enamine_iminium_116,O=C(Nc1ccc(cc1)C(F)(F)F)[C@H]1NCCC1,8,0,26.96972466,-72.05715179,-0.31597,0.02048,-8.597986058,0.557289472,-4.020348293,9.15527553,0.882726049,1.132854299,2.703996818,1.542465248,1.705449594,13.25639136,14.22452684,-949.47314,-949.160174,-949.43662,8.516243012,-0.993760328,4.75500167,3.761241342,1.487584802,0.672230584
enamine_iminium_117,O=C(Nc1cccc(n1)C)[C@H]1NCCC1,8,0,31.77074051,-72.15406036,-0.3055,0.03287,-8.3130827,0.894438718,-3.709321991,9.207521418,0.747164682,1.338393026,2.988900176,1.519608849,1.753500375,13.23353496,14.27257762,-667.737277,-667.433886,-667.706575,8.255693857,-0.835444403,4.54556913,3.710124727,1.514114635,0.660451974
enamine_iminium_118,O=C(Nc1ccccc1)[C@H]1NCCC1,8,0,27.25242233,-72.93495178,-0.29785,0.0434,-8.10491549,1.18097476,-3.461970365,9.28589025,0.645346783,1.549554481,3.197067386,1.482606367,1.73854691,13.19653248,14.25762416,-612.367682,-612.07103,-612.325912,8.072316233,-1.136620178,4.604468205,3.467848027,1.305902159,0.765754152
enamine_iminium_119,O=S(=O)(NC[C@H]1NCCC1)c1ccc(C)cc1,8,0,37.9190712,-35.22449493,-0.33157,0.02204,-9.022483898,0.599739256,-4.211372321,9.622223154,0.921598707,1.085070967,2.279498978,1.591305357,1.656841588,13.30523147,14.17591883,-1126.299336,-1125.96877,-1126.267559,8.995163652,-0.864696658,4.929930155,4.065233497,1.676101169,0.596622697
enamine_iminium_12,O=C([C@H]1NCCCC1)O,8,0,44.79734421,-97.71753693,-0.31972,0.07309,-8.700028808,1.988881226,-3.355573791,10.68891003,0.526708309,1.898584059,2.601954068,1.335771877,1.865927077,13.04969799,14.38500432,-440.50545,-440.178728,-440.425004,8.890563031,-2.189048284,5.539805658,3.350757373,1.013354589,0.986821405
enamine_iminium_120,[C@H]1([C@H](OCCCC)c2ccnc3c2cc(O)cc3)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,40.43890381,61.67346573,-0.29385,0.00274,-7.99606989,0.074559236,-3.960755327,8.070629126,0.971893425,1.028919401,3.305912986,1.781218073,2.262312542,13.49514419,14.78138979,-1154.490588,-1154.204478,-1154.493237,7.785453654,0.072082999,3.856685328,3.928768326,2.001099293,0.499725328
enamine_iminium_121,[C@H]1([C@H](OCc2c3ccccc3ccc2)c2ccnc3c2cc(O)cc3)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,13.94900799,80.28773499,-0.29299,0.00045,-7.972668086,0.01224513,-3.980211478,7.984913216,0.992000976,1.008063524,3.32931479,1.829324139,2.290468486,13.54325025,14.80954573,-1421.228081,-1420.940942,-1421.233986,7.813454185,0.160683317,3.826385434,3.987068751,2.077249861,0.481405737
enamine_iminium_122,Oc1ccc2c(c1)c(ccn2)[C@H](OCc1ccccc1)[C@H]1[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,12.35490608,73.7624054,-0.28575,0.00392,-7.77565755,0.106668688,-3.834494431,7.882326238,0.93267819,1.072181177,3.526325326,1.787397584,2.399283919,13.5013237,14.91836116,-1267.585739,-1267.308954,-1267.587959,7.531707349,0.060409308,3.735649021,3.796058329,1.928722259,0.518477969
enamine_iminium_123,[C@H]12[C@@H](O[C@]3([C@H](CC[N@@]1C3)C2)CC)c1c2cc(ccc2ncc1)C(=O)Nc1c(cccc1)OC,8,0,14.11671257,78.67993927,-0.28517,-0.01004,-7.759874938,-0.273202456,-4.016538697,7.486672482,1.077420118,0.928143055,3.542107938,1.821017633,1.935684816,13.53494375,14.45476206,-1436.318357,-1436.040244,-1436.336583,7.567844088,0.495954976,3.535944556,4.031899532,2.298708815,0.435026826
enamine_iminium_124,O[C@H]([C@@H]1[N@@]2C[C@H](CC)[C@@H](CC2)C1)c1ccnc2c1cc(O)cc2,8,0,34.9447403,47.26698685,-0.29364,0.00051,-7.990355496,0.013877814,-3.988238841,8.00423331,0.993602287,1.006438907,3.31162738,1.703368949,2.305059525,13.41729506,14.82413677,-998.472787,-998.185802,-998.476284,7.809263629,0.095158266,3.857052682,3.952210947,2.024858443,0.493861684
enamine_iminium_125,O[C@H]([C@@H]1[N@@]2C[C@H](CC)[C@@H](CC2)C1)c1cc[n+](c2c1cc(O)cc2)[O-],8,0,35.05668259,47.89330673,-0.27988,-0.01346,-7.615926632,-0.366265444,-3.991096038,7.249661188,1.098592553,0.910255579,3.686056244,1.715380836,2.315874366,13.42930695,14.83495161,-1073.646615,-1073.373525,-1073.664467,7.431161226,0.485777913,3.472691657,3.958469569,2.256100294,0.443242706
enamine_iminium_126,[C@H]1([C@H](OCc2ccccc2)c2ccnc3c2cc(cc3)NC(=O)c2ccccc2)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,26.82274055,96.08634949,-0.28422,-0.00109,-7.734024108,-0.029660426,-3.881842267,7.704363682,0.977932767,1.022565184,3.567958768,1.873518671,1.973195474,13.58744479,14.49227272,-1592.123567,-1591.849924,-1592.131527,7.44620913,0.216602744,3.614803193,3.831405937,2.030493871,0.492491021
enamine_iminium_127,[C@H]1([C@H](OCc2ccccc2)c2ccnc3c2cc(cc3)NS(=O)(=O)C)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,30.71439362,89.60139465,-0.29301,-0.00415,-7.973212314,-0.11292731,-4.043069812,7.860285004,1.039810484,0.961713712,3.328770562,1.836534828,1.908165807,13.55046094,14.42724305,-1835.690354,-1835.405346,-1835.703338,7.755466691,0.353312818,3.701076937,4.054389754,2.220715289,0.450305361
enamine_iminium_128,[C@H]1([C@H](OCc2ccccc2)c2ccnc3c2cc(cc3)NS(=O)(=O)c2c(cc(cc2C)C)C)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,40.97004318,116.9464722,-0.29444,-0.00123,-8.012124616,-0.033470022,-4.022797319,7.978654594,1.014137038,0.986060032,3.28985826,1.926793069,1.997443509,13.64071918,14.51652075,-2145.376337,-2145.092933,-2145.388021,7.711819606,0.317937998,3.696940804,4.014878802,2.18007978,0.45869881
enamine_iminium_129,[C@H]1([C@H](OCc2ccccc2)c2ccnc3c2cc(cc3)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,23.31593895,98.42311859,-0.29895,-0.02161,-8.13484803,-0.588038354,-4.361443192,7.546809676,1.260280008,0.793474461,3.167134846,1.920594571,1.970900636,13.63452069,14.48997788,-2701.625869,-2701.336427,-2701.65713,7.876122039,0.850655575,3.512733232,4.363388807,2.710021033,0.369000826
enamine_iminium_13,O=C(N)[C@H]1NCCC1,8,0,43.11240768,-109.4531937,-0.33303,0.08205,-9.062212542,2.23269537,-3.414758586,11.29490791,0.516187307,1.937281266,2.239770334,1.315849348,1.645032698,13.02977546,14.16410994,-381.322,-380.980605,-381.238504,9.289835903,-2.272043054,5.780939479,3.508896424,1.064909446,0.939046981
enamine_iminium_130,[C@H]1([C@H](OCc2ccccc2)c2ccnc3c2cc(cc3)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)[N@@]2C[C@H](C=C)[C@@H](CC2)C1,8,0,23.50801277,98.79692841,-0.29585,-0.01578,-8.05049269,-0.429395892,-4.239944291,7.621096798,1.179431784,0.847865907,3.251490186,1.896700868,1.959354271,13.61062698,14.47843152,-2364.524226,-2364.238039,-2364.547943,7.787548932,0.645372774,3.571088079,4.216460853,2.489233215,0.401730137
enamine_iminium_131,C1CCNC1,8,0,43.69348526,-115.672226,-0.3127,0.10207,-8.50900478,2.777467598,-2.865768591,11.28647238,0.36382624,2.748564809,2.792978096,1.224865307,2.297946305,12.93879142,14.81702355,-212.596726,-212.270971,-212.497751,8.864249607,-2.693248315,5.778748961,3.085500646,0.823734886,1.21398282
enamine_iminium_132,C[C@H]1NCCC1,8,0,44.35018539,-105.3766022,-0.3116,0.10415,-8.47907224,2.83406731,-2.822502465,11.31313955,0.352091483,2.840170944,2.822910636,1.303712761,2.305498125,13.01763888,14.82457537,-251.917603,-251.596217,-251.816262,8.745363,-2.757630487,5.751496744,2.993866256,0.779208923,1.283352861
enamine_iminium_133,CC(C)[C@@H]1NCCC1,8,0,48.93577194,-79.80576324,-0.30943,0.09996,-8.420023502,2.720051544,-2.849985979,11.14007505,0.364558589,2.743043314,2.881959374,1.415021691,2.310745396,13.12894781,14.82982264,-330.549515,-330.234311,-330.454068,8.577142126,-2.597246496,5.587194311,2.989947815,0.800024792,1.249961263
enamine_iminium_134,CC1(C)NCCC1,8,0,45.23368073,-91.36477661,-0.31013,0.09692,-8.439071482,2.637328888,-2.900871297,11.07640037,0.379864126,2.632520243,2.862911394,1.383218208,2.320898224,13.09714432,14.83997547,-291.236994,-290.91995,-291.142439,8.627211102,-2.572973927,5.600092514,3.027118587,0.818151389,1.222267679
enamine_iminium_135,[C@H]1(Cc2ccccc2)NCCC1,8,0,13.70253086,-62.76213074,-0.31435,0.05402,-8.55390359,1.469959828,-3.541971881,10.02386342,0.625784904,1.597993167,2.748079286,1.468058866,2.20742452,13.18198498,14.72650177,-482.967617,-482.648389,-482.913338,8.686640799,-1.477007581,5.08182419,3.604816609,1.278547063,0.78213781
enamine_iminium_136,CN(C)C[C@H]1NCCC1,8,0,47.68791199,-79.21284485,-0.29336,0.10294,-7.982736304,2.801141516,-2.590797394,10.78387782,0.311216023,3.213202168,3.319246572,1.458353601,1.99604061,13.17227972,14.51511786,-385.88736,-385.590201,-385.787805,8.086112413,-2.709030927,5.39757167,2.688540743,0.669583636,1.493465411
enamine_iminium_137,[N-]=[N+]=NC[C@H]1NCCC1,8,0,43.11458206,-108.063591,-0.32725,0.04078,-8.90493065,1.109680892,-3.897624879,10.01461154,0.758465749,1.318451098,2.397052226,1.342346784,1.895646682,13.0562729,14.41472393,-415.501352,-415.166642,-415.448781,9.107927694,-1.430530509,5.269229102,3.838698592,1.398269709,0.715169608
enamine_iminium_138,COC[C@H]1NCCC1,8,0,44.46101379,-94.6499939,-0.30045,0.10441,-8.17566513,2.841142274,-2.667261428,11.0168074,0.322883176,3.097095404,3.126317746,1.397309415,2.469955891,13.11123553,14.98903314,-366.444126,-366.135777,-366.343618,8.390607979,-2.734963391,5.562785685,2.827822294,0.718756697,1.391291385
enamine_iminium_139,FC([C@H]1NCCC1)(F)F,8,0,37.79724121,-122.1311264,-0.3235,0.10607,-8.8028879,2.886313198,-2.958287351,11.6892011,0.374339699,2.67137042,2.499094976,1.309964407,2.039434278,13.02389052,14.55851152,-549.708512,-549.373817,-549.604938,9.107519523,-2.818393544,5.962956533,3.14456299,0.829142083,1.20606591
enamine_iminium_14,O=C(NC1=NC(C)=CC=C1)[C@H]2NCCC2,8,0,31.80088806,-72.20289612,-0.30375,0.03584,-8.26546275,0.975256576,-3.645103087,9.240719326,0.718925445,1.390964816,3.036520126,1.515929218,1.767955461,13.22985533,14.28703271,-667.725494,-667.423815,-667.69142,8.209107941,-0.927201244,4.568154592,3.640953349,1.450973366,0.689192527
enamine_iminium_140,O=C(OC)[C@H]1NCCC1,8,0,44.4956131,-103.4136047,-0.31141,0.0719,-8.473902074,1.95649966,-3.258701207,10.43040173,0.509047198,1.964454384,2.828080802,1.3386039,2.315347227,13.05253002,14.83442447,-440.496254,-440.176389,-440.420178,8.703974461,-2.070134466,5.387054464,3.316919997,1.021147859,0.97929011
enamine_iminium_141,O=C(N(C)C)[C@H]1NCCC1,8,0,41.61933899,-87.56729889,-0.31975,0.08445,-8.70084515,2.29800273,-3.20142121,10.99884788,0.465916879,2.146305584,2.601137726,1.406504252,1.708266381,13.12043037,14.22734363,-459.933773,-459.611707,-459.850209,8.763866752,-2.27389343,5.518880091,3.244986661,0.953992319,1.048226469
enamine_iminium_142,O=C(NCCC)[C@H]1NCCC1,8,0,45.24351501,-77.95626068,-0.32865,0.08266,-8.94302661,2.249294324,-3.346866143,11.19232093,0.500410641,1.998358785,2.358956266,1.469167615,1.621361463,13.18309373,14.14043871,-499.266241,-498.935023,-499.186002,9.012905485,-2.183415525,5.598160505,3.41474498,1.041456678,0.960193565
enamine_iminium_143,O=C1c2ccccc2C(=O)N1C[C@H]1NCCC1,8,0,29.10244179,-62.34490585,-0.31396,-0.02274,-8.543291144,-0.618787236,-4.58103919,7.924503908,1.324115699,0.755221013,2.758691732,1.552818334,2.184557435,13.26674445,14.70363468,-763.834392,-763.517801,-763.858465,8.614884337,0.655060032,3.979912153,4.634972185,2.698924792,0.37051792
enamine_iminium_144,[C@H]1(Cn2cc(c3ccccc3)nn2)NCCC1,8,0,30.48871231,-41.65911484,-0.29802,0.03105,-8.109541428,0.84491397,-3.632313729,8.954455398,0.736711639,1.357383197,3.192441448,1.553229497,1.713847264,13.26715561,14.23292451,-724.009148,-723.713371,-723.981154,8.048506258,-0.761755932,4.405131095,3.643375163,1.50667282,0.663714103
enamine_iminium_145,[C@H]1(Cn2cncc2)NCCC1,8,0,40.27143097,-88.04251862,-0.30686,0.08119,-8.350090204,2.209293566,-3.070398319,10.55938377,0.446396591,2.240160476,2.951892672,1.440945962,1.811018913,13.15487208,14.33009616,-476.940329,-476.62759,-476.8612,8.510066025,-2.153210871,5.331638448,3.178427577,0.94740125,1.055518979
enamine_iminium_146,N(C[C@@H]1CCCN1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,8,0,10.38262844,-43.1921196,-0.31754,0.01093,-8.640707956,0.297420602,-4.171643677,8.938128558,0.973504177,1.027216959,2.66127492,1.635950689,1.774572487,13.3498768,14.29364973,-1381.262635,-1380.949313,-1381.254879,8.525930271,-0.211051619,4.368490945,4.157439326,1.978292043,0.50548654
enamine_iminium_147,[C@H]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)NCCC1,8,0,-10.7563839,59.89033127,-0.3052,0.04102,-8.30491928,1.116211628,-3.594353826,9.421130908,0.685659692,1.45844945,2.997063596,1.69502701,1.977912415,13.40895313,14.49698966,-945.056833,-944.757444,-945.020597,8.146793835,-0.98603229,4.566413063,3.580380772,1.403631942,0.712437477
enamine_iminium_148,[N-]=[N+]=NC(c1ccccc1)([C@H]2NCCC2)c3ccccc3,8,0,-13.35394573,7.548068523,-0.29722,0.02985,-8.087772308,0.81226029,-3.637756009,8.900032598,0.743439343,1.345099649,3.214210568,1.618083415,2.324267134,13.33200953,14.84334438,-877.600553,-877.306724,-877.573508,7.995498451,-0.735932313,4.365715382,3.629783069,1.508953742,0.662710839
enamine_iminium_149,[C@H]1([Si](c2ccccc2)(c2ccccc2)c2ccccc2)NCCC1,8,0,-12.88418484,17.65864372,-0.31166,0.03365,-8.480704924,0.91566361,-3.782520657,9.396368534,0.761329362,1.313491966,2.821277952,1.695895473,2.287430213,13.40982159,14.80650746,-1196.4837,-1196.176682,-1196.45552,8.354389605,-0.766817252,4.560603429,3.793786177,1.577950569,0.633733413
enamine_iminium_15,O=C(NS(=O)(C1=CC=C(C)C=C1)=O)[C@H]2NCCC2,8,0,30.03799057,-61.51757813,-0.34032,0.01639,-9.260583648,0.445994846,-4.407294401,9.706578494,1.000571105,0.999429221,2.041399228,1.576068327,1.647431255,13.28999444,14.1665085,-1200.33296,-1199.995773,-1200.320406,9.175330332,-0.341611916,4.758471124,4.416859208,2.049885852,0.487832042
enamine_iminium_150,CN1C(=O)[C@H](Cc2ccccc2)N[C@H]1c1ccc(C)o1,8,0,-15.9639225,-32.80920792,-0.30598,0.05422,-8.326144172,1.475402108,-3.425371032,9.80154628,0.598536515,1.670741842,2.975838704,1.601753803,1.709904528,13.31567992,14.22898177,-880.53126,-880.225672,-880.480128,8.315477303,-1.391373305,4.853425304,3.462051999,1.234777842,0.809862281
enamine_iminium_16,O=C(N[C@@H](C(OCC)=O)[C@@H](O)C(OCC)=O)[C@H]1NCCC1,8,0,15.60878086,-24.33459091,-0.34054,0.05545,-9.266570156,1.50887213,-3.878849013,10.77544229,0.698136989,1.432383638,2.03541272,1.655913884,1.748479361,13.36984,14.26755661,-1069.598477,-1069.254425,-1069.546448,9.362136593,-1.415781931,5.388959262,3.973177331,1.464674099,0.682745739
enamine_iminium_17,[C@H]1(C2=NN=NN2)NCCC1,8,0,42.30944061,-108.4057465,-0.34968,0.04909,-9.515282352,1.335807626,-4.089737363,10.85108998,0.77070376,1.297515403,1.786700524,1.336271581,1.632278978,13.0501977,14.15135622,-469.675048,-469.318536,-469.620422,9.701190637,-1.486449936,5.593820287,4.10737035,1.507957919,0.663148479
enamine_iminium_18,[C@H]1(CC2=NN=NN2)NCCC1,8,0,38.10881042,-95.37618256,-0.33345,0.04873,-9.07364133,1.326011522,-3.873814904,10.39965285,0.721487636,1.386025137,2.228341546,1.392926624,1.91674198,13.10685274,14.43581923,-508.991849,-508.651647,-508.936696,9.257372703,-1.500790344,5.379081524,3.878291179,1.398114381,0.715249062
enamine_iminium_19,O=C(N(CCCCCCCCCC)CCCCCCCCCC)[C@H]1NCCC1,8,0,58.63816452,99.53738403,-0.30469,0.08422,-8.291041466,2.291744108,-2.999648679,10.58278557,0.425119272,2.352281032,3.01094141,1.906595639,2.086116723,13.62052175,14.60519397,-1167.636654,-1167.331126,-1167.559446,8.313844619,-2.100937771,5.207391195,3.106453424,0.926572684,1.079246148
enamine_iminium_2,[H]O[C@H]1CN[C@H](C(O)=O)C1,8,0,40.62705231,-112.9595718,-0.3435,0.06965,-9.3471159,1.89527401,-3.725920945,11.24238991,0.617417071,1.619650715,1.954866976,1.336826892,1.469739054,13.05075301,13.9888163,-476.427064,-476.072365,-476.35665,9.651856369,-1.91606352,5.783959944,3.867896425,1.293285474,0.773224489
enamine_iminium_20,NC[C@H]1NCCC1,8,0,43.71848679,-106.2088776,-0.30882,0.10151,-8.403424548,2.762229214,-2.820597667,11.16565376,0.356260877,2.806931844,2.898558328,1.343261139,2.079434118,13.05718725,14.59851136,-307.269793,-306.953369,-307.172709,8.610340034,-2.641791558,5.626065796,2.984274238,0.791484943,1.263447914
enamine_iminium_21,CCCCCCCCCCN(CCCCCCCCCC)C[C@H]1NCCC1,8,0,60.77048874,102.3261261,-0.29158,0.09436,-7.934300012,2.567667704,-2.683316154,10.50196772,0.342801739,2.917138064,3.367682864,1.914745051,2.18304493,13.62867117,14.70212218,-1093.588834,-1093.304858,-1093.502608,7.727384526,-2.346330176,5.036857351,2.690527175,0.718596535,1.391601478
enamine_iminium_22,CN(C)CCNC[C@H]1NCCC1,8,0,50.87383652,-15.98917484,-0.29978,0.10268,-8.157433492,2.794066552,-2.68168347,10.95150004,0.328330649,3.04571018,3.144549384,1.561319849,1.792422506,13.27524596,14.31149975,-519.863641,-519.562765,-519.764202,8.187257186,-2.705874405,5.446565796,2.740691391,0.689552792,1.450215287
enamine_iminium_23,[C@H]1(CN2CCCC2)NCCC1,8,0,50.30278778,-17.23806763,-0.28889,0.09904,-7.861101346,2.695017056,-2.583042145,10.5561184,0.316030309,3.164253463,3.44088153,1.51161908,2.097673508,13.22554519,14.61675075,-463.309236,-463.017459,-463.214103,7.939660658,-2.588702116,5.264181387,2.675479271,0.679895771,1.470813678
enamine_iminium_24,CC(C)(C)O[C@H]1CN[C@H](CN2CCCC2)C1,8,0,52.44645691,9.546599388,-0.29411,0.08781,-8.003144854,2.389433034,-2.80685591,10.39257789,0.379041667,2.63823238,3.298838022,1.661417339,2.345897571,13.37534345,14.86497482,-695.79342,-695.50111,-695.713089,7.954164334,-2.185918973,5.070041654,2.88412268,0.82032498,1.219029073
enamine_iminium_25,[C@H]1(CN2CCCCC2)NCCC1,8,0,52.14323425,-12.18006992,-0.28728,0.10152,-7.817290992,2.762501328,-2.527394832,10.57979232,0.301883272,3.312538634,3.484691884,1.549628414,2.166333456,13.26355453,14.6854107,-502.633833,-502.348465,-502.536013,7.765262795,-2.661819148,5.213540972,2.551721824,0.624458914,1.601386381
enamine_iminium_26,[C@H]1(CN2CCCCCC2)NCCC1,8,0,52.5920105,-6.590033531,-0.29234,0.10381,-7.954980676,2.824815434,-2.565082621,10.77979611,0.30518429,3.276708636,3.3470022,1.583373717,1.909365009,13.29729983,14.42844225,-541.943083,-541.651559,-541.843964,7.932776174,-2.697166757,5.314971465,2.617804708,0.644679048,1.551159453
enamine_iminium_27,C[N+](C)(C)C[C@H]1NCCC1,8,1,51.35198593,-15.50689125,-0.45889,-0.05781,-12.48703935,-1.573091034,-7.03006519,10.91394831,2.264158449,0.441665202,-1.18505647,1.809328746,1.438613846,13.52325486,13.95769109,-425.586978,-425.123283,-425.646706,12.61779012,1.625282499,5.496253812,7.121536311,4.613713373,0.216745151
enamine_iminium_28,CCCC[N+](C=C1)=CN1C[C@H]2NCCC2,8,1,43.79800797,-13.61314106,-0.45063,-0.0975,-12.26227318,-2.6531115,-7.457692341,9.609161682,2.893966034,0.345546557,-0.960290306,2.097460619,1.551929492,13.81138673,14.07100674,-634.609572,-634.155571,-634.711232,12.35400281,2.766310924,4.793845944,7.560156868,5.961390138,0.167746109
enamine_iminium_29,O=S(NC[C@H]1NCCC1)(C(F)(F)F)=O,8,0,41.35129166,-102.381073,-0.32447,0.09,-8.829282958,2.449026,-3.190128479,11.27830896,0.451172235,2.216448449,2.472699918,1.459642075,2.064797695,13.17356819,14.58387494,-1193.012297,-1192.682389,-1192.929822,8.977258551,-2.244260215,5.610759383,3.366499168,1.009962812,0.990135466
enamine_iminium_3,C[Si](C)(C)O[C@H]1CN[C@H](C(O)=O)C1,8,0,45.80728149,-85.53804016,-0.34198,0.06672,-9.305754572,1.815544608,-3.745104982,11.12129918,0.630583311,1.585833279,1.996228304,1.541819699,1.590727832,13.25574581,14.10980508,-885.160374,-884.813849,-885.094669,9.429430385,-1.787925037,5.608677711,3.820752674,1.301389717,0.76840933
enamine_iminium_31,[H]C(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,8,0,-13.33573627,3.295325994,-0.30524,0.04925,-8.306007736,1.34016145,-3.482923143,9.646169186,0.62878607,1.590366021,2.99597514,1.592135315,1.732824285,13.30606143,14.25190153,-714.015792,-713.714279,-713.969648,8.204590848,-1.255642842,4.730116845,3.474474003,1.2760752,0.783652876
enamine_iminium_32,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,8,0,-16.22384262,8.807085991,-0.29219,0.04134,-7.950898966,1.124919276,-3.412989845,9.075818242,0.641732755,1.558281064,3.35108391,1.603281954,2.415633226,13.31720807,14.93471047,-789.242144,-788.951596,-789.20298,7.906217847,-1.06570727,4.485962558,3.420255289,1.303861333,0.766952723
enamine_iminium_33,C[Si](C)(C)OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,8,0,8.368252754,43.2109375,-0.31207,0.04775,-8.491861598,1.29934435,-3.596258624,9.791205948,0.660443471,1.514134129,2.810121278,1.71895975,2.069149361,13.43288587,14.58822661,-1197.981183,-1197.673497,-1197.939735,8.37256682,-1.127858107,4.750212464,3.622354357,1.3811436,0.724037674
enamine_iminium_34,COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NCCC3,8,0,-14.97492599,10.01647758,-0.31313,0.05062,-8.520705682,1.377441068,-3.571632307,9.89814675,0.644391201,1.551852352,2.781277194,1.634722939,1.978612372,13.34864905,14.49768962,-828.543423,-828.233549,-828.497333,8.432105364,-1.254173426,4.843139395,3.588965969,1.329785876,0.752000768
enamine_iminium_35,C[Si](C)(C)OC(C1=CC=C(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)C=C1)(C2=CC=C(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)C=C2)[C@H]3NCCC3,8,0,-43.85095978,100.2083817,-0.33054,0.00843,-8.994456156,0.229392102,-4.382532027,9.223848258,1.04113741,0.960488011,2.30752672,2.005654281,2.153411723,13.7195804,14.67248897,-5201.70958,-5201.385208,-5201.708949,8.826616241,-0.017170393,4.421893317,4.404722924,2.193809602,0.455828071
enamine_iminium_36,C[Si](C)(C)OC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@H]3NCCC3,8,0,-13.94144249,64.67247772,-0.31287,-0.01018,-8.513630718,-0.277012052,-4.395321385,8.236618666,1.172741562,0.852702789,2.788352158,1.822633527,2.224460399,13.53655964,14.74353764,-2546.39836,-2546.092177,-2546.415155,8.331668086,0.457015463,3.937326312,4.394341775,2.452202091,0.407796732
enamine_iminium_37,CC1=CC(C(C2=CC(C)=CC(C)=C2)[C@H]3NCCC3)=CC(C)=C1,8,0,17.97891808,47.9467659,-0.29126,0.04787,-7.925592364,1.302609718,-3.311491323,9.228202082,0.59415554,1.683060971,3.376390512,1.707571042,2.014383866,13.42149716,14.53346111,-871.296234,-871.00814,-871.25446,7.839441072,-1.136729024,4.488085048,3.351356024,1.251267198,0.799189815
enamine_iminium_38,[C@H]1(CC2=NC=CC(N3CCCC3)=C2)NCCC1,8,0,42.75574112,-12.18279839,-0.28168,0.0601,-7.664907152,1.63540514,-3.014751006,9.300312292,0.488624647,2.046560699,3.637075724,1.601504988,2.172822717,13.3154311,14.69189996,-710.421672,-710.146939,-710.366981,7.475869556,-1.488218677,4.482044117,2.993825439,0.99987757,1.000122445
enamine_iminium_39,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CC=CC=C2)C1=O,8,0,44.30643463,5.379042149,-0.30684,0.04551,-8.349545976,1.238390814,-3.555577581,9.58793679,0.659272803,1.51682277,2.9524369,1.626309251,1.896235788,13.34023537,14.41531303,-769.637722,-769.334956,-769.5938,8.238686732,-1.195179111,4.716932922,3.521753811,1.314704927,0.760626951
enamine_iminium_4,CC(C)(C)O[C@H]1CN[C@H](C(O)=O)C1,8,0,48.59100723,-32.12197113,-0.33668,0.07559,-9.161534152,2.056909726,-3.552312213,11.21844388,0.562418558,1.778035212,2.140448724,1.536649614,1.596199056,13.25057573,14.1152763,-633.687763,-633.34718,-633.612745,9.267740246,-2.041344805,5.654542526,3.613197721,1.154399114,0.866251531
enamine_iminium_40,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)C1=O,8,0,39.79496002,52.31215668,-0.29751,0.04127,-8.095663614,1.123014478,-3.486324568,9.218678092,0.659230037,1.516921172,3.206319262,1.752203809,1.877390651,13.46612992,14.3964679,-1115.227614,-1114.937541,-1115.188266,7.893292432,-1.070714167,4.4820033,3.411289133,1.29817994,0.770309238
enamine_iminium_41,CC(C)(C)[C@@H](N1C)NCC1=O,8,0,50.36732864,-78.13226318,-0.3178,0.08655,-8.64778292,2.35514667,-3.146318125,11.00292959,0.449849182,2.222967254,2.654199956,1.509127289,1.711412825,13.2230534,14.23049007,-499.26715,-498.943424,-499.185475,8.809037676,-2.222491095,5.515764386,3.293273291,0.983150132,1.017138652
enamine_iminium_42,CC(C)(C)[C@H](N1C)N[C@@H](CC2=CN(CC3=CC=CC=C3)C4=C2C=CC=C4)C1=O,8,0,36.24220276,77.97945404,-0.27632,0.03408,-7.519054048,0.927364512,-3.295844768,8.44641856,0.643029508,1.555138587,3.782928828,1.771441377,1.957824318,13.48536749,14.47690156,-1171.589797,-1171.321944,-1171.560079,7.288655124,-0.808668385,4.048661755,3.239993369,1.296423074,0.771353133
enamine_iminium_43,CN1C(C)(C)N[C@@H](CC2=CC=CC=C2)C1=O,8,0,30.81222534,-30.87121773,-0.31093,0.04547,-8.460840602,1.237302358,-3.611769122,9.69814296,0.672545056,1.48688923,2.841142274,1.56294866,1.800731355,13.27687477,14.3198086,-691.009204,-690.701313,-690.964621,8.378145157,-1.213165846,4.795655502,3.582489656,1.338110309,0.747322544
enamine_iminium_44,CN1C2(CCCC2)N[C@@H](CC3=CC=CC=C3)C1=O,8,0,35.76723099,-4.841014385,-0.30968,0.05994,-8.426826352,1.631051316,-3.397887518,10.05787767,0.573960032,1.742281594,2.875156524,1.604528555,1.724390289,13.31845467,14.24346753,-768.426558,-768.119153,-768.368251,8.364920417,-1.5866151,4.975767758,3.389152659,1.154229488,0.866378836
enamine_iminium_45,CN1[C@@H](C2=CC=C(C)O2)N[C@@H](CC3=CC=CC=C3)C1=O,8,0,-15.66901207,-32.49977493,-0.30112,0.05778,-8.193896768,1.572274692,-3.310811038,9.76617146,0.561195847,1.781909124,3.108086108,1.600065786,1.776981417,13.3139919,14.29605866,-880.526852,-880.228069,-880.473066,8.130303726,-1.46359236,4.796948043,3.333355683,1.158159314,0.863439069
enamine_iminium_46,CN1C(C(O)=O)N[C@@H](CC2=CC=CC=C2)C1=O,8,0,18.26593208,-73.63991547,-0.3112,0.04412,-8.46818768,1.200566968,-3.633810356,9.668754648,0.682847905,1.464454959,2.833795196,1.522869469,1.687048194,13.23679558,14.20612544,-800.955112,-800.644819,-800.90792,8.44350694,-1.284160389,4.863833664,3.579673276,1.317279912,0.759140097
enamine_iminium_47,CN1C(C2=NN=NN2)N[C@@H](CC3=CC=CC=C3)C1,8,0,31.83428383,-38.94538879,-0.31368,0.04314,-8.535671952,1.173899796,-3.680886078,9.709571748,0.697709573,1.433261114,2.766310924,1.561470413,1.704099486,13.27539653,14.22317673,-795.381577,-795.070006,-795.335087,8.478283109,-1.265057986,4.871670548,3.606612562,1.335030155,0.749046751
enamine_iminium_48,CC1(C)[C@@H](C(O)=O)NCS1,8,0,44.50254822,-100.3630676,-0.33314,0.05379,-9.065205796,1.463701206,-3.800752295,10.528907,0.686002735,1.457720135,2.23677708,1.372887635,1.70832341,13.08681375,14.22740066,-838.708535,-838.370383,-838.653617,9.201589333,-1.494395665,5.347992499,3.853596834,1.38839093,0.720258235
enamine_iminium_49,CC1(C)SC[C@@H](C(NC2=CC=CC3=C2C=CC=C3)=O)N1,8,0,-13.94072819,-31.03008461,-0.28202,0.0091,-7.674159028,0.24762374,-3.713267644,7.921782768,0.87028116,1.149053945,3.627823848,1.616326689,1.823967314,13.3302528,14.34304456,-1203.527053,-1203.249683,-1203.521653,7.547626018,-0.14694156,3.847283789,3.700342229,1.779506447,0.56195357
enamine_iminium_5,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3CN[C@H](C(O)=O)C3,8,0,7.550141811,42.53704834,-0.33401,0.02476,-9.088879714,0.673754264,-4.207562725,9.762633978,0.90670121,1.102899157,2.213103162,1.750431875,1.787925501,13.46435799,14.30700275,-1386.567748,-1386.240308,-1386.550522,8.910100816,-0.468743576,4.689422196,4.22067862,1.899394773,0.526483496
enamine_iminium_50,N[C@@H](C)C(O)=O,8,0,46.99103928,-122.4036026,-0.34526,0.06866,-9.395007964,1.868334724,-3.76333662,11.26334269,0.628707787,1.590564043,1.906974912,1.249645718,1.460313579,12.96357183,13.97939083,-323.782702,-323.421408,-323.712825,9.831315552,-1.901450998,5.866383275,3.964932277,1.339896085,0.746326533
enamine_iminium_51,N[C@@H](C)C(N[C@@H](C)C(O)=O)=O,8,0,39.41397476,-104.7135391,-0.34125,0.05607,-9.28589025,1.525743198,-3.880073526,10.81163345,0.696239409,1.436287557,2.016092626,1.426108531,1.536498229,13.14003465,14.05557548,-571.136889,-570.788563,-571.081106,9.478438116,-1.517933526,5.498185821,3.980252295,1.440694153,0.694109848
enamine_iminium_52,N[C@@H](C)C(NC(C1=CC=CC=C1)C2=CC=CC=C2)=O,8,0,-14.29580593,-31.83866501,-0.31704,0.03793,-8.627102256,1.032128402,-3.797486927,9.659230658,0.746483207,1.339614864,2.67488062,1.594874283,1.681060887,13.3088004,14.20013813,-805.315612,-804.998564,-805.279514,8.627319947,-0.982277117,4.804798532,3.822521415,1.520528891,0.657665899
enamine_iminium_53,O=C(C1=CC=C(C)C=C1)N[C@H]2[C@H](NC([C@@H]3CCCN3)=O)CCCC2,8,0,44.87132645,32.17619324,-0.32082,0.02748,-8.729961348,0.747769272,-3.991096038,9.47773062,0.840330255,1.190008325,2.572021528,1.731589361,1.824046197,13.44551548,14.34312344,-1055.10467,-1054.787712,-1055.081355,8.624870921,-0.634433791,4.629652356,3.995218565,1.723862847,0.580092553
enamine_iminium_54,[C@@H]1(C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)NCN1,8,0,-19.6367321,-39.78996277,-0.30835,0.03996,-8.39063519,1.087367544,-3.651633823,9.478002734,0.703440902,1.42158353,2.911347686,1.552140346,1.690293224,13.26606646,14.20937047,-690.735666,-690.429231,-690.697682,8.338525359,-1.033597818,4.686061588,3.652463771,1.423422563,0.70253207
enamine_iminium_55,S=C(N[C@H](C)C1=CC=CC2=C1C=CC=C2)N[C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N,8,0,5.699776649,68.9858551,-0.27753,0.00844,-7.551979842,0.229664216,-3.661157813,7.781644058,0.861262506,1.161086187,3.750003034,1.78626763,3.429224016,13.50019374,15.94830126,-1607.642626,-1607.368738,-1607.640639,7.452875923,-0.054069052,3.753472488,3.699403436,1.823056626,0.548529314
enamine_iminium_56,CN1C(C(O)=O)N[C@@H](C2=CC=CC=C2)[C@@H]1C3=CC=CC=C3,8,0,-16.34809875,4.081490993,-0.31226,0.03145,-8.497031764,0.85579853,-3.820616617,9.352830294,0.780357971,1.281463172,2.804951112,1.620004138,1.880771134,13.33393025,14.39984838,-918.633608,-918.327186,-918.604313,8.338171611,-0.797157963,4.567664787,3.770506824,1.556235229,0.64257638
enamine_iminium_57,CC(C)N(CCC1)[C@@H]1[C@H]2NCCC2,8,0,53.05475235,-6.991240501,-0.28646,0.09927,-7.794977644,2.701275678,-2.546850983,10.49625332,0.308988823,3.236363014,3.507005232,1.582682034,2.576141619,13.29660815,15.09521886,-541.95056,-541.670003,-541.854753,7.63434875,-2.6070426,5.120695675,2.513653075,0.616952479,1.620870382
enamine_iminium_58,CC(C)N(CCOC1)[C@H]1[C@H]2COCCN2,8,0,54.14133453,-7.1978755,-0.27694,0.09979,-7.535925116,2.715425606,-2.410249755,10.25135072,0.283343339,3.529287134,3.76605776,1.59734311,2.497571627,13.31126923,15.01664887,-692.371655,-692.098917,-692.277017,7.421582813,-2.575232473,4.998407643,2.42317517,0.587364849,1.702519313
enamine_iminium_59,N[C@H](CN[C@@H](CC(C)C)CN1CCCC1)CC2=CC=CC=C2,8,0,51.95832825,41.12089157,-0.30139,0.06588,-8.201243846,1.792687032,-3.204278407,9.993930878,0.513681765,1.946730579,3.10073903,1.753659063,1.964303502,13.46758518,14.48338075,-908.194215,-907.898854,-908.129737,8.037186315,-1.754536649,4.895861482,3.141324833,1.007781954,0.992278137
enamine_iminium_6,CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3CN[C@@H](C(O)=O)C3,8,0,7.208489418,42.8888092,-0.31993,0.02412,-8.705743202,0.656338968,-4.024702117,9.36208217,0.865097466,1.155939115,2.596239674,1.749738333,2.032860314,13.46366445,14.55193756,-1386.562666,-1386.244421,-1386.54681,8.659891993,-0.431463958,4.545677976,4.114214017,1.861851749,0.537099691
enamine_iminium_60,[C@@H]1(C2=CC=CC=C2)CC[C@@H](C3=CC=CC=C3)N1,8,0,-10.73223019,-31.96370888,-0.30431,0.0499,-8.280701134,1.35784886,-3.461426137,9.638549994,0.621539075,1.608909302,3.021281742,1.560712078,2.09608175,13.27463819,14.615159,-674.703439,-674.40373,-674.65484,8.155501483,-1.322446829,4.738974156,3.416527327,1.231559679,0.811978516
enamine_iminium_61,O=C([C@H](C(C)(C)C)NC(N[C@H]1[C@H](N)CCCC1)=S)N(CC2=CC=CC=C2)C,8,0,50.51676941,75.88449097,-0.28353,0.05157,-7.715248242,1.403291898,-3.155978172,9.11854014,0.546150923,1.830995716,3.586734634,1.799231269,3.33385426,13.51315738,15.85293151,-1513.263929,-1512.981828,-1513.214972,7.676363151,-1.33218851,4.504275831,3.172087321,1.116954018,0.895292003
enamine_iminium_62,[H][C@]1([C@H](O)C2=CC=NC3=C2C=C(O)C=C3)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,8,0,28.49786377,37.66501999,-0.29449,-0.00031,-8.013485186,-0.008435534,-4.01096036,8.005049652,1.004853418,0.995170024,3.28849769,1.686223202,2.238788984,13.40014932,14.75786623,-997.233437,-996.945544,-997.237825,7.83397158,0.119403623,3.857283978,3.976687602,2.049893704,0.487830173
enamine_iminium_63,[H][C@]1([C@H](OCC2=CC=CC=C2)C3=CC=NC4=C3C=C(O)C=C4)[N@@]5C[C@H](C=C)[C@@H](CC5)C1,8,0,32.38048935,79.11736298,-0.28595,0.00843,-7.78109983,0.229392102,-3.775853864,8.010491932,0.889899929,1.123721856,3.520883046,1.785474952,1.887275616,13.49940107,14.40635286,-1267.588037,-1267.308101,-1267.586484,7.61745047,-0.042259304,3.829854887,3.787595583,1.872901288,0.533930969
enamine_iminium_64,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(O)C=C3)OC4=C(C=CC=C5)C5=C(C=CC=C6)C6=C4)[N@@]7C[C@H](C=C)[C@@H](CC7)C1,8,0,3.04168272,100.7485733,-0.28082,0.00195,-7.641505348,0.05306223,-3.794221559,7.694567578,0.935472793,1.068978177,3.660477528,1.845664767,1.965548363,13.55959088,14.48462561,-1535.559995,-1535.288636,-1535.565398,7.384058292,0.147023194,3.618517549,3.765540743,1.959268803,0.510394489
enamine_iminium_65,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)O,8,0,27.522089,30.34367371,-0.27283,0.00071,-7.424086262,0.019320094,-3.702383084,7.443406356,0.920790821,1.086022989,3.877896614,1.674010991,1.939237588,13.38793711,14.45831483,-1013.250515,-1012.983257,-1013.254207,7.272464341,0.100464489,3.585999926,3.686464415,1.894871746,0.527740203
enamine_iminium_66,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)OCC5=CC=CC=C5,8,0,11.13450623,72.00147247,-0.266,0.00032,-7.2382324,0.008707648,-3.614762376,7.246940048,0.901518913,1.109239069,4.063750476,1.779350458,2.015122161,13.49327657,14.53419941,-1283.605066,-1283.346548,-1283.611228,7.034636705,0.167676647,3.433480029,3.601156676,1.888510971,0.529517708
enamine_iminium_67,OC(C=C1)=CC(C1=NC=C2)=C2[C@@H]([C@]3([H])[N@](C[C@@H]4C=C)CC[N@]4C3)OC5=C(C=CC=C6)C6=C(C=CC=C7)C7=C5,8,0,2.815772533,88.42960358,-0.27199,-0.00258,-7.401228686,-0.070205412,-3.735717049,7.331023274,0.951816776,1.050622373,3.90075419,1.840960934,2.026154696,13.55488705,14.54523194,-1551.574634,-1551.310775,-1551.585042,7.179972793,0.283216251,3.448378271,3.731594522,2.019035701,0.495285943
enamine_iminium_68,[H]C1([C@@H](O2)C3=C(C=C(O)C=C4)C4=NC=C3)N5CCC(C2(CC)C5)C1,8,0,28.16511726,39.7432251,-0.29012,0.00687,-7.894571368,0.186942318,-3.853814525,8.081513686,0.918880235,1.088281107,3.407411508,1.683698076,2.178242575,13.39762419,14.69731982,-997.246531,-996.954245,-997.244436,7.95351126,-0.057007883,4.005259572,3.948251689,1.946027607,0.513867325
enamine_iminium_69,O=S(NC1=CC2=CC=CC=C2[C@@]3=C1CNCC4=CC=C5C(C=CC=C5)=[C@]34)(C(F)(F)F)=O,8,0,-44.83779526,16.56367493,-0.2889,-0.00771,-7.86137346,-0.209799894,-4.035586677,7.651573566,1.064222914,0.939652762,3.440609416,1.717291529,1.841177681,13.43121764,14.36025493,-1844.447582,-1844.166059,-1844.464052,7.660634962,0.448171758,3.606231602,4.05440336,2.279136287,0.438762704
enamine_iminium_7,O[C@@H]1[C@@H](C(O)=O)NCC1,8,0,41.01111221,-112.7208633,-0.34935,0.0594,-9.50630259,1.61635716,-3.944972715,11.12265975,0.69959929,1.429389673,1.795680286,1.320842852,1.492182485,13.03476897,14.01125973,-476.413394,-476.055552,-476.349403,9.737381799,-1.741284697,5.739333248,3.998048551,1.392530414,0.71811717
enamine_iminium_70,CC(C)(C)[C@H](N1C)N[C@@H](C2=C(C=CC=C3)C3=CC=C2)C1=O,8,0,29.39593697,29.26991463,-0.29202,0.00988,-7.946273028,0.268848632,-3.838712198,8.21512166,0.896865071,1.114994922,3.355709848,1.666482729,1.826117455,13.38040884,14.3451947,-883.9566,-883.668392,-883.950814,7.842543171,-0.15744516,3.999994166,3.842549005,1.845650549,0.541814376
enamine_iminium_71,CN1[C@@H](C2=CC=CO2)N[C@@H](CC3=CC=CC=C3)C1=O,8,0,-15.94255066,-37.3351593,-0.30825,0.05325,-8.38791405,1.44900705,-3.4694535,9.8369211,0.611833086,1.634432695,2.914068826,1.568651441,1.69616177,13.28257756,14.21523902,-841.20237,-840.895224,-841.150961,8.357872664,-1.398910863,4.878391764,3.479480901,1.240858456,0.80589369
enamine_iminium_72,CN1[C@](C)(C2=CC=CC=C2)N[C@@H](CC3=CC=CC=C3)C1=S,8,0,-11.31101608,7.159559727,-0.28556,0.03188,-7.770487384,0.867499432,-3.451493976,8.637986816,0.689559438,1.45020131,3.531495492,1.635918536,3.379600031,13.34984465,15.89867728,-1205.695251,-1205.410444,-1205.668842,7.7499972,-0.718625862,4.234311531,3.515685669,1.45951067,0.685161144
enamine_iminium_73,F[C@H]1CN[C@H](C(O)=O)C1,8,0,41.46434402,-115.0007629,-0.35036,0.06743,-9.533786104,1.834864702,-3.849460701,11.36865081,0.651719713,1.534401952,1.768196772,1.323458544,1.427172994,13.03738466,13.94625024,-500.455078,-500.092803,-500.384906,9.858009935,-1.909478361,5.883744148,3.974265787,1.34223958,0.745023478
enamine_iminium_74,C[C@]1(C(O)=O)NCCC1,8,0,44.47473907,-98.39820862,-0.34817,0.07096,-9.474193138,1.930920944,-3.771636097,11.40511408,0.62363422,1.603504054,1.827789738,1.362843262,1.592712013,13.07676938,14.11178926,-440.509296,-440.155129,-440.434897,9.637379904,-2.024500949,5.830940426,3.806439478,1.242422357,0.80487927
enamine_iminium_75,S=C(N[C@H]1C2=CC=CC=C2CC1)[C@H]3NCCC3,8,0,31.44766998,-31.96905899,-0.27991,0.03355,-7.616742974,0.91294247,-3.351900252,8.529685444,0.65859611,1.518381274,3.685239902,1.57140815,3.264581243,13.28533426,15.78365849,-1052.064787,-1051.783849,-1052.034981,7.644716293,-0.811062988,4.227889641,3.416826652,1.380677521,0.72428209
enamine_iminium_76,O=C([C@@H]1CCCN1)NC2=CC=C3C(C=CC=C3)=[C@]2[C@]4=C(NS(=O)(C(F)(F)F)=O)C=CC5=CC=CC=C54,8,0,-36.30004883,56.94986725,-0.28901,-0.00478,-7.864366714,-0.130070492,-3.997218603,7.734296222,1.032915995,0.968132941,3.437616162,1.79221976,1.909263974,13.50614587,14.42834122,-2091.813122,-2091.534886,-2091.827416,7.57119109,0.388959752,3.591115669,3.980075421,2.205582027,0.453395062
enamine_iminium_77,O=C(N[C@H](C(O)(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3)[C@H]4NCCC4,8,0,-20.00997734,67.30179596,-0.31602,0.03917,-8.599346628,1.065870538,-3.766738045,9.665217166,0.733988448,1.362419262,2.702636248,1.761075027,1.844656627,13.47500114,14.36373387,-1228.327597,-1228.017384,-1228.29338,8.441330028,-0.931092474,4.686211251,3.755118777,1.504511457,0.664667587
enamine_iminium_78,N[C@H](C(O)=O)CC1=CC=CC=C1,8,0,26.77968407,-101.0307922,-0.33605,0.03322,-9.14439097,0.903962708,-4.120214131,10.04835368,0.844723675,1.183819076,2.157591906,1.42461786,1.518238772,13.13854398,14.03731602,-554.82702,-554.489011,-554.793502,9.197698103,-0.912071705,5.054884904,4.142813199,1.697654994,0.589047836
enamine_iminium_79,OC[C@H]1NCCC1,8,0,43.84290314,-104.6653671,-0.31915,0.09733,-8.68451831,2.648485562,-3.018016374,11.33300387,0.401853866,2.488466791,2.617464566,1.317724425,2.122602724,13.03165054,14.64167997,-327.140138,-326.811717,-327.04751,8.936795199,-2.520537559,5.728666379,3.20812882,0.898297251,1.113217254
enamine_iminium_8,O=C([C@H]1CNCC1)O,8,0,41.4522934,-113.5562515,-0.32246,0.06828,-8.774588044,1.857994392,-3.458296826,10.63258244,0.562413553,1.778051034,2.527394832,1.318006969,2.072199943,13.03193308,14.59127719,-401.186683,-400.853765,-401.114989,9.059164865,-1.950894112,5.505029488,3.554135377,1.147303416,0.871609015
enamine_iminium_80,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NC[C@H](OCC4=CC=CC=C4)C3,8,0,-24.48723984,47.82940292,-0.30328,0.04598,-8.252673392,1.251180172,-3.50074661,9.503853564,0.644750403,1.550987786,3.049309484,1.734108617,2.095972695,13.44803473,14.61504994,-1134.820196,-1134.521487,-1134.778386,8.128290083,-1.137708634,4.632999358,3.495290724,1.31848251,0.758447679
enamine_iminium_81,C[Si](C)(C)OC(C1=CC=C(C=CC=C2)C2=C1)(C3=CC=C(C=CC=C4)C4=C3)[C@H]5NCCC5,8,0,3.424243689,78.35334778,-0.29096,0.00905,-7.917428944,0.24626317,-3.835582887,8.163692114,0.901044275,1.109823377,3.384553932,1.815688165,2.459603243,13.52961428,14.97868049,-1505.261885,-1504.975091,-1505.258474,7.804066252,-0.092818085,3.948442168,3.855624083,1.88249396,0.531210204
enamine_iminium_82,[C@@H]1(CC2=CC=CC=C2)CC[C@@H](CC3=CC=CC=C3)N1,8,0,-9.713850021,4.908082962,-0.29902,0.05364,-8.136752828,1.459619496,-3.338566666,9.596372324,0.580741712,1.721935896,3.165230048,1.626231679,2.126558672,13.34015779,14.64563592,-753.339349,-753.043689,-753.286819,8.045322524,-1.429414842,4.737368683,3.307953841,1.154919465,0.86586124
enamine_iminium_83,[C@H]1(OCC2=CC=CC=C2)CN[C@H](CN3CCCCCC3)C1,8,0,45.67436218,33.08057785,-0.28279,0.04736,-7.695111806,1.288731904,-3.203189951,8.98384371,0.571048773,1.751163905,3.60687107,1.707113411,2.612753751,13.42103953,15.131831,-887.521315,-887.243403,-887.474783,7.562374597,-1.266200865,4.414287731,3.148086866,1.122542471,0.890834891
enamine_iminium_84,[C@H]1(CSC2=NC=CC=C2)NCCC1,8,0,13.92298603,-94.66000366,-0.29313,0.03282,-7.976477682,0.893078148,-3.541699767,8.86955583,0.707117554,1.414192018,3.325505194,1.470300808,2.239653961,13.18422692,14.75873121,-897.204501,-896.910471,-897.172676,8.000967942,-0.866002805,4.433485373,3.567482568,1.435319033,0.696709217
enamine_iminium_85,CN1C=CN=C1SC[C@H]2NCCC2,8,0,40.56824875,-81.54481506,-0.29016,0.06494,-7.895659824,1.767108316,-3.064275754,9.66276814,0.485874532,2.058144509,3.406323052,1.470576024,1.772434325,13.18450214,14.29151157,-914.458538,-914.167076,-914.397398,7.931089067,-1.663704996,4.797397031,3.133692035,1.023474366,0.977064041
enamine_iminium_86,O=C(N1[C@H](C(N[C@H](C(C)(C)C)C(N[C@@H](C)C2=CC=CC3=C2C=CC=C3)=O)=O)CCC1)[C@@H](NC(OC(C)(C)C)=O)C([H])C4=CN(CC5=CC=CC=C5)C=N4,8,0,64.14766693,120.6505661,-0.29311,0.00919,-7.975933454,0.250072766,-3.862930344,8.22600622,0.907015534,1.10251695,3.326049422,2.030811645,2.104539164,13.74473776,14.62361641,-2298.57578,-2298.289078,-2298.573293,7.801562803,-0.067674752,3.934618777,3.866944026,1.900216634,0.526255787
enamine_iminium_87,O=C(N1[C@H](C(N[C@H](C(C)(C)C)C(N[C@@H](C)C2=CC=CC3=C2C=CC=C3)=O)=O)CCC1)[C@@H](NC(OC(C)(C)C)=O)[C@H](C)C4=CN(CC5=CC=CC=C5)C=N4,8,0,65.06504822,120.7474289,-0.28963,0.01131,-7.881237782,0.307760934,-3.786738424,8.188998716,0.875527545,1.142168519,3.420745094,2.042278739,2.11386772,13.75620485,14.63294497,-2337.900634,-2337.619334,-2337.897875,7.65456682,-0.075076253,3.864821536,3.789745284,1.858063714,0.538194677
enamine_iminium_88,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=C(OC)C=C3)(O)C4=CC=C(OC)C=C4,8,0,15.07366371,40.59622192,-0.29819,0.03871,-8.114167366,1.053353294,-3.530407036,9.16752066,0.679778879,1.471066593,3.18781551,1.741889797,1.829951439,13.45581591,14.34902868,-1644.39155,-1644.098397,-1644.35804,7.977103544,-0.911854014,4.444478779,3.532624765,1.403925899,0.712288306
enamine_iminium_89,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=C(OC)C=C3)(OC)C4=CC=C(OC)C=C4,8,0,34.09523773,60.26612854,-0.29936,0.03868,-8.146004704,1.052536952,-3.546733876,9.198541656,0.683767148,1.462486174,3.155978172,1.766088718,1.862681867,13.48001483,14.38175911,-1683.678255,-1683.384889,-1683.644916,7.982899572,-0.907200865,4.445050219,3.537849354,1.407900635,0.710277398
enamine_iminium_9,C[C@@H]1C[C@@H](C(O)=O)CN1,8,0,44.33216476,-99.25688171,-0.32016,0.06581,-8.712001824,1.790782234,-3.460609795,10.50278406,0.570125982,1.753998294,2.589981052,1.37535731,2.124650085,13.08928342,14.64372733,-440.506533,-440.179098,-440.437529,8.909964759,-1.877695446,5.393830102,3.516134657,1.146050459,0.87256193
enamine_iminium_90,[H][C@@]1(CS(C2)(=O)=O)[C@]2(CNC1)C(C3=CC=CC=C3)(OC)C4=CC=CC=C4,8,0,15.35338306,41.05418396,-0.31621,0.03073,-8.604516794,0.836206322,-3.884155236,9.440723116,0.799020462,1.251532404,2.697466082,1.704568153,2.089214203,13.41849427,14.60829145,-1454.618241,-1454.303161,-1454.594294,8.573767912,-0.651631396,4.612699654,3.961068258,1.700746084,0.587977247
enamine_iminium_91,CN(C1=CC(C[C@H]2NCCC2)=NC=C1)C,8,0,38.94496536,-29.64069366,-0.27987,0.0658,-7.615654518,1.79051012,-2.912572199,9.406164638,0.450931763,2.217630429,3.686328358,1.552678877,2.162342382,13.26660499,14.68141963,-632.989333,-632.713891,-632.927893,7.495162439,-1.671868416,4.583515427,2.911647011,0.924801984,1.08131256
enamine_iminium_92,OC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@H]3NC3,8,0,-35.34788513,-27.33848763,-0.31908,0.0404,-8.682613512,1.09934056,-3.791636476,9.781954072,0.734848429,1.360824846,2.619369364,1.543880685,1.662683369,13.2578068,14.18176061,-710.579208,-710.261449,-710.54136,8.646667253,-1.029897067,4.83828216,3.808385093,1.498858121,0.667174555
enamine_iminium_93,N[C@@H]1CCCC[C@H]1NC2CCCCC2,8,0,53.14720917,8.566353798,-0.29091,0.10061,-7.916068374,2.737738954,-2.58916471,10.65380733,0.314618694,3.178450674,3.385914502,1.613201383,2.427797037,13.3271275,14.94687428,-581.29124,-581.003355,-581.196736,7.833753889,-2.571586146,5.202670017,2.631083872,0.665293236,1.503096599
enamine_iminium_94,C=C[C@@H]1[C@@H]2C[C@H]([C@H](N)C3=CC=NC4=C3C=C(OC)C=C4)[N@](C1)CC2,8,0,33.68861771,45.62827301,-0.28882,0.00189,-7.859196548,0.051429546,-3.903883501,7.910626094,0.963280669,1.038119037,3.442786328,1.719818606,1.868250525,13.43374472,14.38732777,-1016.660735,-1016.377336,-1016.664614,7.711683549,0.105553021,3.803065264,3.908618285,2.00855045,0.497871487
enamine_iminium_95,N[C@@H](C1=CC=NC2=C1C=C(OC)C=C2)[C@H]3[N@@](CC4)C[C@H](C=C)[C@@H]4C3,8,0,33.54299927,45.38840866,-0.28845,0.00197,-7.84912833,0.053606458,-3.897760936,7.902734788,0.961220433,1.040344093,3.452854546,1.719764567,1.874006777,13.43369068,14.39308402,-1016.659921,-1016.376605,-1016.663606,7.709425002,0.100274009,3.804575497,3.904849506,2.003883176,0.499031087
enamine_iminium_96,CC(C)(C)C(C=C1)=CC=C1C2=CC3=CC=CC=C3C(C4=C(C=CC=C5)C5=CC(C6=CC=C(C(C)(C)C)C=C6)=C4[NH2+]C)=C2NC,8,1,43.09777451,126.5465088,-0.37508,-0.10165,-10.20645191,-2.76603881,-6.486245361,7.440413102,2.827220633,0.353704266,1.095530964,2.042034026,1.970551948,13.75596014,14.48962919,-1736.958606,-1736.595546,-1737.073354,9.879370884,3.122453727,3.378458579,6.500912305,6.254606919,0.15988215
enamine_iminium_97,[NH3+][C@H]1CCCC[C@@H]1N,8,1,50.13549805,-80.03663635,-0.47164,-0.09421,-12.8339847,-2.563585994,-7.698785345,10.2703987,2.885540158,0.346555565,-1.53200182,2.091740276,1.328767726,13.80566639,13.84784497,-346.978149,-346.493134,-347.078158,13.19793717,2.721384903,5.238276134,7.959661037,6.047428791,0.165359533
enamine_iminium_98,[NH3+]C1=CC=C2C(C=CC=C2)=C1C3=C(N)C=CC4=CC=CC=C43,8,1,-52.87197495,-15.62590885,-0.39916,-0.11819,-10.86170242,-3.216115366,-7.038908895,7.645587058,3.240185355,0.308624319,0.440280452,1.819574029,1.60800485,13.53350014,14.1270821,-881.690667,-881.297266,-881.815423,10.70499197,3.394785418,3.655103276,7.049888695,6.798840806,0.147083897
enamine_iminium_99,C=C[C@@H]1[C@@H]2C[C@H]([C@H](N)C3=CC=NC4=C3C=CC=C4)[N@](C1)CC2,8,0,31.57309914,38.0287323,-0.29256,0.00244,-7.960967184,0.066395816,-3.947285684,8.027363,0.970497053,1.030399832,3.341015692,1.686126985,2.231287325,13.4000531,14.75036457,-902.123924,-901.838583,-902.125621,7.764528087,0.046177746,3.859175171,3.905352917,1.976041606,0.506062219
lewis_acid_1,C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N@+]1(C[C@@H]2C=C)CC3=CC=CC=C3F)C4=CC=NC5=CC=CC=C45,5,1,36.00572586,90.28036499,-0.4051,-0.10377,-11.02333814,-2.823726978,-6.923532559,8.199611162,2.923022943,0.342111581,0.278644736,1.913361968,1.818457064,13.62728808,14.33753431,-1408.710833,-1408.31205,-1408.822056,10.85144373,3.026533542,3.912455092,6.938988634,6.153369449,0.162512589
lewis_acid_10,FC1=C(F)C(F)=CC(C2=CC3=CC=CC=C3[C@@]4=C2C[N+]5(CC6=CC=C7C(C=CC=C7)=[C@]6[C@]8=C(C5)C=CC9=CC=CC=C98)CC%10=C(C%11=CC(F)=C(F)C(F)=C%11)C=C%12C(C=CC=C%12)=[C@]4%10)=C1,5,1,34.98462296,133.0344543,-0.38105,-0.10834,-10.36890397,-2.948083076,-6.658493523,7.420820894,2.987239325,0.334757243,0.933078906,2.050801695,2.002465962,13.76472781,14.52154321,-2808.175337,-2807.798584,-2808.28555,10.25197658,2.999050028,3.626463278,6.625513306,6.052374339,0.165224413
lewis_acid_100,CCCCCCN1CC2(C(=O)C3C(CO2)OC(O3)(C)C)OC1=O,5,0,16.06073952,5.277632713,-0.33494,0.00833,-9.114186316,0.226670962,-4.443757677,9.340857278,1.057021947,0.94605415,2.18779656,1.716795399,1.752955662,13.43072151,14.27203291,-1130.955914,-1130.608076,-1130.948737,9.465158953,-0.195296218,4.830227585,4.634931368,2.223765693,0.449687664
lewis_acid_101,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@@H]1CO[Si](C)(C)C(C)(C)C,5,0,24.1193409,11.52643299,-0.33833,0.03032,-9.206432962,0.825049648,-4.190691657,10.03148261,0.875339032,1.142414496,2.095549914,1.756554575,1.790015501,13.47048069,14.30909275,-1406.876041,-1406.533931,-1406.84771,9.309292054,-0.770926173,5.040109114,4.26918294,1.808088135,0.553070384
lewis_acid_102,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@]1(C)CO[Si](C)(C)C(C)(C)C,5,0,23.51931763,12.3491888,-0.33442,0.02783,-9.100036388,0.757293262,-4.171371563,9.85732965,0.882609253,1.133004211,2.201946488,1.778733616,1.852456639,13.49265973,14.37153388,-1446.194032,-1445.86175,-1446.170095,9.041858415,-0.651359282,4.846608848,4.195249566,1.81571481,0.550747284
lewis_acid_103,O=C1[C@@H]2[C@]([C@@H](OC(C)(C)O3)[C@@H]3O2)([H])OC[C@H]1CO[Si](C)(C)C(C)(C)C,5,0,23.6739006,11.69332218,-0.3312,0.02908,-9.01241568,0.791307512,-4.110554084,9.803723192,0.861746836,1.16043362,2.289567196,1.756871791,1.79634662,13.47079791,14.31542387,-1406.875802,-1406.549049,-1406.850297,8.891406584,-0.694026757,4.792716671,4.098689914,1.752582112,0.570586675
lewis_acid_104,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OCC3=CC=CC=C3,5,0,13.95542908,-6.631188393,-0.32212,0.03029,-8.765336168,0.824233306,-3.970551431,9.589569474,0.822001379,1.216542971,2.536646708,1.60655697,1.706381343,13.32048308,14.22545859,-958.583236,-958.260491,-958.553019,8.782343293,-0.822246874,4.802295083,3.98004821,1.649293044,0.606320389
lewis_acid_105,O=C1[C@@H]2[C@@H](OC(C3=CC=CC=C3)(C4=CC=CC=C4)O2)CO[C@@H]1OCC5=CC=CC=C5,5,0,-20.39469528,44.79086304,-0.3169,0.02789,-8.62329266,0.758925946,-3.932183357,9.382218606,0.824009043,1.213578914,2.678690216,1.736725616,1.821789511,13.45065173,14.34086676,-1342.041999,-1341.72887,-1342.016127,8.520678471,-0.704013341,4.612345906,3.908332565,1.655888755,0.603905303
lewis_acid_106,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OC,5,0,21.9881134,-82.46670532,-0.32737,0.03556,-8.908196018,0.967637384,-3.970279317,9.875833402,0.798065197,1.253030459,2.393786858,1.490148748,1.61594258,13.20407486,14.13501983,-727.530733,-727.200436,-727.4927,8.987843786,-1.034931176,5.011387481,3.976456305,1.577627434,0.633863217
lewis_acid_107,O=C1[C@@H]2[C@@H](OC(C)(C)O2)CO[C@@H]1OCC3=CC=C(C)C=C3,5,0,13.28910732,-5.615878582,-0.31862,0.03303,-8.670096268,0.898792542,-3.885651863,9.56888881,0.788926003,1.267546001,2.631886608,1.64516789,1.706895036,13.359094,14.22597228,-997.903092,-997.584239,-997.862261,8.676436524,-1.111068673,4.893752599,3.782683925,1.46193513,0.684024879
lewis_acid_108,O=C1[C@@H](OC(C2=CC=CC=C2)=O)CO[C@H]3[C@@H]1OC(C)(C)O3,5,0,14.63547993,-10.22957706,-0.34018,0.00962,-9.256774052,0.261773668,-4.497500192,9.51854772,1.062531206,0.941148829,2.045208824,1.613072607,1.67483999,13.32699872,14.19391724,-1032.635107,-1032.295224,-1032.626863,9.248692266,-0.224330782,4.736511524,4.512180742,2.14923736,0.465281322
lewis_acid_109,O=C1[C@@H](OC(C(C)(C)C)=O)CO[C@H]2[C@@H]1OC(C)(C)O2,5,0,17.55364418,-4.727905273,-0.34884,0.02507,-9.492424776,0.682189798,-4.405117489,10.17461457,0.953601729,1.048655817,1.8095581,1.629082707,1.684916146,13.34300882,14.20399339,-958.853029,-958.504274,-958.828514,9.490111807,-0.667087471,5.078599639,4.411512168,1.916024199,0.521914076
lewis_acid_11,FC(C(C=C1)=CC=C1CO[C@@H](C2)[C@@H](OCC3=CC=C(C(F)(F)F)C=C3)C[N+]42C[C@H](OCC5=CC=C(C(F)(F)F)C=C5)[C@@H](OCC6=CC=C(C(F)(F)F)C=C6)C4)(F)F,5,1,42.70476151,121.0704117,-0.43958,-0.07902,-11.96158721,-2.150244828,-7.05591602,9.811342384,2.537163057,0.394141006,-0.659604336,2.025911009,1.959130536,13.73983712,14.47820778,-3099.796814,-3099.35546,-3099.882183,12.00986024,2.323010006,4.843425115,7.166435121,5.301805141,0.188615004
lewis_acid_110,O=C1[C@@H](OC(C2=CC=CC=C2)=O)CO[C@H](OCC3=CC=CC=C3)[C@@H]1OCC4=CC=CC=C4,5,0,-20.07507515,45.25362778,-0.31962,0.00778,-8.697307668,0.211704692,-4.242801488,8.90901236,1.010289566,0.989815231,2.604675208,1.776757244,1.837935825,13.49068336,14.35701307,-1456.59684,-1456.280326,-1456.591584,8.61278906,-0.143023118,4.377906089,4.234882971,2.048266159,0.488217801
lewis_acid_111,C[C@@]1(OC)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OC)=O,5,0,17.75083351,4.071029186,-0.32866,0.04091,-8.943298724,1.113218374,-3.915040175,10.0565171,0.76206998,1.312215447,2.358684152,1.713624618,1.80993338,13.42755073,14.32901063,-1226.967511,-1226.639042,-1226.926542,8.938101346,-1.114823846,5.026462596,3.91163875,1.522036364,0.657014526
lewis_acid_112,C[C@@]1(OCC(C)C)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OCC(C)C)=O,5,0,43.6072731,93.31111145,-0.32992,0.04151,-8.977585088,1.129545214,-3.924019937,10.1071303,0.761736121,1.312790574,2.324397788,1.842727032,1.889563055,13.55665315,14.4086403,-1462.884063,-1462.557491,-1462.843391,8.886481321,-1.106742061,4.996611691,3.88986963,1.514134645,0.660443246
lewis_acid_113,C[C@@]1(OCC(C)(C)C)O[C@H]2C(CO[C@H](OCC3=CC=CC=C3)[C@@H]2O[C@@]1(C)OCC(C)(C)C)=O,5,0,44.66366577,93.98503876,-0.33037,0.04093,-8.989830218,1.113762602,-3.938033808,10.10359282,0.767455229,1.303007606,2.312152658,1.878798972,1.92187591,13.59272509,14.44095316,-1541.522307,-1541.195962,-1541.482488,8.880304333,-1.083530737,4.981917535,3.898386798,1.525258048,0.655626765
lewis_acid_114,CC(O1)(C)OC[C@]21[C@@](O)(C(C)=O)[C@H]3[C@H](OC(C)(C)O3)CO2,5,0,18.48603249,1.051997542,-0.32553,0.04754,-8.858127042,1.293629956,-3.782248543,10.151757,0.704577742,1.419289797,2.443855834,1.658400796,1.729771195,13.37232691,14.24884844,-1073.383223,-1073.060743,-1073.336401,8.775132272,-1.274092171,5.024612221,3.750520051,1.399749874,0.714413352
lewis_acid_115,CC1(OC[C@]2(O1)[C@]([C@H]3[C@@H](CO2)OC(O3)(C)C)(C=O)OCC4=CC=CC=C4)C,5,0,13.70333481,31.1494236,-0.32449,0.02714,-8.829827186,0.738517396,-4.045654895,9.568344582,0.855285018,1.169200886,2.47215569,1.750939216,1.837792779,13.46486533,14.35687002,-1304.40506,-1304.082029,-1304.378568,8.790125753,-0.720884409,4.755505081,4.034620672,1.711507368,0.584280278
lewis_acid_116,CC1(OC[C@]2(O1)[C@]([C@H]3[C@@H](CO2)OC(O3)(C)C)(C=O)O)C,5,0,18.05629158,-1.693982959,-0.33896,0.02937,-9.223576144,0.799198818,-4.212188663,10.02277496,0.88511083,1.129802016,2.078406732,1.641894108,1.693759098,13.35582022,14.21283634,-1034.058625,-1033.716384,-1034.026762,9.312856747,-0.867036838,5.089946793,4.222909955,1.751783389,0.570846833
lewis_acid_117,O=C1[C@H]2[C@H](OC(C)(C)O2)C[C@@]3(COC(C)(C)O3)C1,5,0,18.41156578,-3.185617208,-0.33716,0.02819,-9.174595624,0.767089366,-4.203753129,9.94168499,0.888759822,1.125163374,2.127387252,1.617490997,1.670387593,13.33141711,14.18946484,-883.612682,-883.274665,-883.584621,9.197915794,-0.763579095,4.980747445,4.217168349,1.785325303,0.560122011
lewis_acid_118,O=C1[C@H]2[C@H](OC(C)(C)O2)C[C@@]3(C(C)(C)OC(C)(C)O3)C1,5,0,22.95617104,8.756126404,-0.33635,0.02806,-9.15255439,0.763551884,-4.194501253,9.916106274,0.88713454,1.127224738,2.149428486,1.677552925,1.726448966,13.39147904,14.24552621,-962.252663,-961.918198,-962.226956,9.101260901,-0.69952346,4.90039218,4.200868721,1.80060058,0.555370253
lewis_acid_119,C1CCC2(CC1)OC[C@@]3(O2)C[C@@H]4[C@H](C(=O)C3)OC5(O4)CCCCC5,5,0,38.21657181,58.45492554,-0.33117,0.03206,-9.011599338,0.872397484,-4.069600927,9.883996822,0.837801347,1.193600372,2.290383538,1.738932433,1.793721345,13.45285855,14.31279859,-1117.105211,-1116.776938,-1117.074828,8.932767912,-0.826763966,4.879765939,4.053001973,1.683157061,0.59412162
lewis_acid_12,C1(C=CC=C2)=C2C[N+]3(C1)CC[C@]4(CC[N+]5(CC(C=CC=C6)=C6C5)C4)C3,5,2,38.19326782,70.71748352,-0.53015,-0.17463,-14.42612371,-4.751926782,-9.589025246,9.674196928,4.752301708,0.21042435,-3.124140834,2.220061852,1.678518077,13.93398797,14.19759532,-1002.308371,-1001.780341,-1002.486096,14.36843554,4.836146065,4.766144738,9.602290803,9.672806192,0.103382615
lewis_acid_120,C1C[C@H]2[C@@H]3CCC[C@@H]3C(=O)[C@H]2C1,5,0,58.10280228,-30.17233658,-0.32179,0.04339,-8.756356406,1.180702646,-3.78782688,9.937059052,0.721925491,1.385184499,2.54562647,1.485559957,1.859437601,13.19948607,14.37851485,-504.073155,-503.749087,-504.030624,8.818343975,-1.157328053,4.987836014,3.830507961,1.470857422,0.679875551
lewis_acid_121,CC1(O[C@H]2[C@H]3[C@@H](C(=O)[C@H]2O1)OC(O3)(C)C)C,5,0,16.953619,-12.64459515,-0.32355,0.00816,-8.80424847,0.222045024,-4.291101723,9.026293494,1.019995306,0.980396668,2.497734406,1.547955029,1.650489376,13.26188114,14.16956662,-804.965333,-804.640334,-804.957803,8.843677789,-0.204901842,4.524289815,4.319387973,2.061882994,0.484993573
lewis_acid_122,O=C1C[C@H](C(C)(C)F)CC[C@@]1(F)C,5,0,58.02200317,-33.41054535,-0.34005,0.03308,-9.25323657,0.900153112,-4.176541729,10.15338968,0.858998884,1.164145866,2.048746306,1.509167698,1.688212277,13.22309381,14.20728952,-665.699275,-665.354639,-665.663524,9.37802805,-0.972834761,5.175431406,4.202596645,1.706313655,0.586058722
lewis_acid_123,O=C1C[C@H](C(C)(C)Cl)CC[C@@]1(F)C,5,0,57.48506927,-33.23681259,-0.3416,0.02989,-9.29541424,0.813348746,-4.241032747,10.10876299,0.889641927,1.124047743,2.006568636,1.509813831,1.677580479,13.22373995,14.19665772,-1026.051524,-1025.706232,-1026.019889,9.395878729,-0.860832639,5.128355684,4.267523045,1.775593783,0.56319188
lewis_acid_124,O=C1C[C@H](C(C)(C)O)CC[C@@]1(F)C,5,0,56.83869553,-33.78349304,-0.33531,0.03536,-9.124254534,0.962195104,-4.081029715,10.08644964,0.82560287,1.2112361,2.177728342,1.520022965,1.681574213,13.23394908,14.20065146,-641.667449,-641.327761,-641.629763,9.243386043,-1.02548882,5.134437432,4.108948611,1.644139101,0.608221044
lewis_acid_125,O=C1C[C@H](C(C)(C)OCC)CC[C@@]1(F)C,5,0,57.80254745,2.20953393,-0.33067,0.0423,-8.997993638,1.15104222,-3.923475709,10.14903586,0.758380493,1.318599317,2.303989238,1.588200808,1.814686746,13.30212692,14.33376399,-720.287417,-719.953533,-720.243626,9.085451078,-1.191614417,5.138532748,3.94691833,1.515818335,0.659709661
lewis_acid_126,O=C1C[C@H](C(C)C)CC[C@@]1(F)C,5,0,57.39077759,-33.98173141,-0.33352,0.0391,-9.075546128,1.06396574,-4.005790194,10.13951187,0.79127848,1.263777577,2.226436748,1.503707917,1.738001498,13.21763403,14.25707874,-566.437252,-566.099456,-566.395751,9.191902074,-1.129300311,5.160601193,4.031300882,1.57456333,0.635096716
lewis_acid_127,C[C@@]1(F)C(C[C@H](C(C)(F)C)CC1)=O,5,0,58.04845047,-32.22463608,-0.33593,0.03852,-9.141125602,1.048183128,-4.046471237,10.18930873,0.803485786,1.244577088,2.160857274,1.509643407,1.767006111,13.22356952,14.28608336,-665.692967,-665.35276,-665.652999,9.25750876,-1.087585235,5.172546997,4.084961762,1.613026678,0.619952549
lewis_acid_128,O=C1C[C@](C)(C2=CC=CC=C2)CC[C@@]1(C)F,5,0,3.37356472,-30.84991455,-0.3255,0.03992,-8.8573107,1.086279088,-3.885515806,9.943589788,0.759144001,1.317273137,2.444672176,1.551308747,1.667382948,13.26523486,14.18646019,-718.849124,-718.52304,-718.808875,8.873202158,-1.095231639,4.984216898,3.888985259,1.517209891,0.659104588
lewis_acid_129,C[C@@]1(F)C(C[C@H]([C@@]2(C)CO2)CC1)=O,5,0,56.9104538,-31.90662956,-0.33801,0.03752,-9.197725314,1.020971728,-4.088376793,10.21869704,0.817854993,1.222710637,2.104257562,1.498700271,1.73561778,13.21262639,14.25469503,-640.412308,-640.070147,-640.373332,9.310679835,-1.060591526,5.185635681,4.125044154,1.640684993,0.609501522
lewis_acid_13,O=C1C[C@@H](N2C(OCC)=O)CC[C@@H]2[C@@]1([H])F,5,0,17.62520599,-78.45106506,-0.3371,0.024,-9.17296294,0.6530736,-4.25994467,9.82603654,0.923420573,1.082930172,2.129019936,1.512956856,1.748193122,13.22688297,14.26727037,-769.846324,-769.512999,-769.819186,9.070239905,-0.738462973,4.904351439,4.165888466,1.769309044,0.565192386
lewis_acid_130,O=C1[C@@](F)(C)C[C@@]2([H])CCCC[C@]2(C)C1,5,0,62.94397736,11.80460835,-0.33244,0.03798,-9.046157816,1.033488972,-4.006334422,10.07964679,0.796194343,1.255974762,2.25582506,1.556634737,1.763412427,13.27056085,14.28248967,-643.869244,-643.534123,-643.830618,9.119111579,-1.051067536,5.085089558,4.034022021,1.600102956,0.624959785
lewis_acid_131,[H][C@]1(C2)CCCC[C@]1(C)C[C@@](F)(C)C2=O,5,0,63.1196785,12.02810192,-0.33041,0.04629,-8.990918674,1.259615706,-3.865651484,10.25053438,0.728901579,1.371927333,2.311064202,1.553182719,1.824410101,13.26710883,14.34348735,-643.862316,-643.52867,-643.814769,9.078974764,-1.293820436,5.1863976,3.892577164,1.460759293,0.684575484
lewis_acid_132,C[C@H](CCC(O)=O)C1CCC2C3[C@H](O)CC4CC(CC[C@]4(C)C3CC[C@@]21C)=O,5,0,66.94028473,103.1967087,-0.32704,0.04885,-8.899216256,1.32927689,-3.784969683,10.22849315,0.700298436,1.427962635,2.40276662,1.840136887,2.036812841,13.554063,14.55589009,-1238.475893,-1238.146215,-1238.427764,8.970999929,-1.309657471,5.1403287,3.830671229,1.427344721,0.700601603
lewis_acid_133,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](O)[C@@]21C)=O,5,0,67.54197693,103.9397964,-0.33058,0.04576,-8.995544612,1.245193664,-3.875175474,10.24073828,0.733198357,1.363887399,2.306438264,1.842864777,2.026533719,13.55679089,14.54561096,-1238.481996,-1238.148935,-1238.437111,9.063056095,-1.221383689,5.142219892,3.920836203,1.494778214,0.668995568
lewis_acid_134,C[C@H](CCC(O)=O)C1CCC([C@]21C)C3CCC4CC(CC[C@]4(C)C3CC2=O)=O,5,0,67.31322479,102.3240128,-0.32597,0.04322,-8.870100058,1.176076708,-3.847011675,10.04617677,0.736573682,1.357637429,2.431882818,1.822773811,1.94596043,13.53669993,14.46503768,-1237.286847,-1236.957403,-1237.252164,8.964632462,-0.943772986,4.954202724,4.010429738,1.623222502,0.616058488
lewis_acid_135,C[C@H](CCC(O)=O)C1CCC2C3C(CC4CC(CC[C@]4(C)C3C[C@H](O)[C@@]21C)=O)=O,5,0,67.86265564,102.2970352,-0.33521,0.02992,-9.121533394,0.814165088,-4.153684153,9.935698482,0.868237501,1.15175859,2.180449482,1.83713755,1.95564731,13.55106367,14.47472456,-1312.503716,-1312.171882,-1312.476558,9.029667708,-0.739007201,4.884337454,4.145330253,1.759067946,0.568482873
lewis_acid_136,C[C@H](CCC(O)=O)C1CCC([C@]21C)C3C(CC4CC(CC[C@]4(C)C3CC2=O)=O)=O,5,0,67.53830719,101.3666992,-0.32767,0.03272,-8.916359438,0.890357008,-4.013001215,9.806716446,0.821079045,1.217909537,2.385623438,1.820695071,1.988363383,13.53462119,14.50744063,-1311.30647,-1310.985008,-1311.276058,8.747431067,-0.827553097,4.787492082,3.959938985,1.637717253,0.610606011
lewis_acid_137,C[C@H](CCC(O)=O)C1CCC2C3[C@H](OC(C(O)=O)=O)CC4CC(CC[C@]4(C)C3CC[C@@]21C)=O,5,0,67.7625351,103.3622818,-0.33435,-0.0085,-9.09813159,-0.2312969,-4.664714245,8.86683469,1.227019548,0.814982941,2.203851286,1.876308586,2.017563426,13.5902347,14.53664067,-1540.408042,-1540.07146,-1540.413577,9.158867435,0.150615099,4.504126168,4.654741267,2.405196419,0.41576646
lewis_acid_138,C[C@H](CCC(O)=O)C1CCC2C3[C@H](OC(C4=CC=CC=C4C(O)=O)=O)CC5CC(CC[C@]5(C)C3CC[C@@]21C)=O,5,0,68.52980804,104.969368,-0.33065,-0.01059,-8.99744941,-0.288168726,-4.642809068,8.709280684,1.237511847,0.808073072,2.304533466,1.931512732,1.982593429,13.64543885,14.50167067,-1771.459241,-1771.108037,-1771.475455,9.556752526,0.44120564,4.557773443,4.998979083,2.741447352,0.364770821
lewis_acid_139,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](OC(C(O)=O)=O)[C@@]21C)=O,5,0,68.39789581,103.241272,-0.32656,-0.00525,-8.886154784,-0.14285985,-4.514507317,8.743294934,1.165508911,0.857994298,2.415828092,1.874754635,2.049493068,13.58868075,14.56857031,-1540.420674,-1540.09165,-1540.427603,8.953203674,0.18854779,4.382327942,4.570875732,2.383767855,0.419503937
lewis_acid_14,O=C1C[C@@H](O2)CC[C@@H]2[C@H]1OC(C)=O,5,0,19.54891968,-83.40537262,-0.34243,0.02912,-9.317999702,0.792395968,-4.262801867,10.11039567,0.898653245,1.112776263,1.983983174,1.453858963,1.625130494,13.16778508,14.14420774,-651.132401,-650.785229,-651.100841,9.447036161,-0.858791784,5.152913972,4.294122188,1.789228917,0.558899977
lewis_acid_140,C[C@H](CCC(O)=O)C1CCC2C3CCC4CC(CC[C@]4(C)C3C[C@H](OC(C5=C(C(O)=O)C=CC=C5)=O)[C@@]21C)=O,5,0,68.76394653,104.89328,-0.32848,-0.00859,-8.938400672,-0.233745926,-4.586073299,8.704654746,1.208093194,0.827750711,2.363582204,1.930517433,2.084146683,13.64444355,14.60322393,-1771.475977,-1771.145467,-1771.491331,8.993639814,0.417803836,4.287917989,4.705721825,2.582117702,0.387279015
lewis_acid_141,O=C(C(F)(F)F)CN1[C@@H](CC2=CC=CC=C2)COC1=O,5,0,4.1008358,-68.7675705,-0.33842,-0.00485,-9.208881988,-0.13197529,-4.670428639,9.076906698,1.201560421,0.832251115,2.093100888,1.573306339,1.617505927,13.28723245,14.13658317,-1082.677566,-1082.339221,-1082.675798,9.206841133,-0.048109755,4.627475444,4.579365689,2.265878054,0.441330017
lewis_acid_142,C[N+]12C(O2)C3=CC=CC=C3CC1,5,1,8.039298058,-82.00482941,-0.46831,-0.11791,-12.74337073,-3.208496174,-7.975933454,9.53487456,3.33593872,0.299765698,-1.441387858,1.688002619,1.333129991,13.40192873,13.85220724,-517.961413,-517.492718,-518.080105,12.75384712,3.229775489,4.762035817,7.991811306,6.706065473,0.149118735
lewis_acid_143,C[N@+]12[C@@H](O2)C3=CC=CC=C3[C@H](C4=CC=CC=C4)[C@H]1C,5,1,-16.94500542,5.288467884,-0.44662,-0.10866,-12.15315547,-2.956790724,-7.554973096,9.196364744,3.103270698,0.322240661,-0.851172592,1.763451281,1.548081035,13.4773774,14.06715828,-788.340786,-787.897804,-788.454227,12.05416039,3.086888427,4.483635984,7.570524411,6.391335076,0.156461833
lewis_acid_144,C[C@H]1[C@H]([N+]2=CC3=CC=CC=C3CC2)C[C@@H]4C[C@H]1C4(C)C,5,1,41.73340988,48.86814117,-0.45946,-0.16573,-12.50254984,-4.509745322,-8.506147583,7.992804522,4.526230218,0.220934409,-1.200566968,2.380418451,1.627705797,14.09434457,14.14678304,-794.235474,-793.778167,-794.408375,12.4439637,4.704878271,3.869542714,8.574420986,9.499920361,0.10526404
lewis_acid_145,O[C@@H](C1=CC=CC=C1)[C@@H](C)[N+]2=CC3=CC=CC=C3CC2,5,1,-15.34429836,9.101932526,-0.44397,-0.16092,-12.08104526,-4.378858488,-8.229951873,7.70218677,4.396940106,0.22743089,-0.779062382,2.289161372,1.583886504,14.00308749,14.10296375,-827.755189,-827.314714,-827.923945,11.98594141,4.592087018,3.696927198,8.289014217,9.292549325,0.107613096
lewis_acid_146,CC(OC1)(C)O[C@@H](C2=CC=CC=C2)[C@H]1[N+]3=CC4=CC=CC=C4CC3,5,1,12.79477692,38.71459579,-0.43207,-0.16512,-11.7572296,-4.493146368,-8.125187983,7.26408323,4.544185252,0.220061451,-0.455246722,2.431539989,1.671681908,14.1454661,14.19075915,-1019.70817,-1019.280934,-1019.881762,11.62568969,4.723681349,3.451004171,8.174685519,9.682034567,0.103284077
lewis_acid_147,CC(OC1)(C)O[C@@H](C2=CC=C(S(=O)(C)=O)C=C2)[C@H]1[N+]3=CC4=CC=CC=C4CC3,5,1,12.08658981,39.75276184,-0.44951,-0.17436,-12.23179641,-4.744579704,-8.488188059,7.48721671,4.811489991,0.207835827,-0.929813538,2.485513731,1.714921182,14.19943985,14.23399843,-1607.655312,-1607.213889,-1607.838786,12.01173782,4.992584404,3.509576709,8.502161113,10.29849888,0.09710153
lewis_acid_148,CC(OC1)(C)O[C@H](C2=CC=C(OC)C=C2)[C@@H]1[N+]3=CC4=CC=CC=C4CC3,5,1,11.5711689,40.62125778,-0.40246,-0.15691,-10.95150004,-4.269740774,-7.610620409,6.68175927,4.334303338,0.230717585,0.350482832,2.303633265,1.725067422,14.01755938,14.24414467,-1134.251422,-1133.85482,-1134.417866,10.79209566,4.529174262,3.131460701,7.660634962,9.37028014,0.106720395
lewis_acid_149,C[N+]1=CC2=CC=CC=C2[C@@H](C3=CC=C(SC)C=C3)[C@@H]1CO,5,1,-14.53143501,2.935040951,-0.37922,-0.16759,-10.31910711,-4.560358526,-7.439732817,5.758748582,4.805698981,0.208086275,0.982875768,2.489086036,1.661302895,14.20301215,14.18038014,-1225.941759,-1225.564265,-1226.116988,10.27214023,4.768226411,2.751956911,7.520183321,10.27508043,0.097322839
lewis_acid_15,C[C@@H]1CCC[C@@]2(O1)C[C@H]3[C@@H]([C@H]([C@H]4[N+]3=C(N2)N[C@]5(C4)CCC[C@H](O5)C)OC)OC,5,1,47.45523453,86.38987732,-0.4343,-0.05221,-11.81791102,-1.420707194,-6.619309107,10.39720383,2.107069063,0.474592892,-0.515928144,1.965484704,1.79781794,13.67941082,14.31689519,-1286.988627,-1286.541963,-1287.053697,12.15435277,1.770645798,5.191853486,6.962499284,4.668505805,0.214201297
lewis_acid_150,C[N+]1=CC2=CC=C3C(C=CC=C3)=[C@]2[C@]4=C(C1)C=CC5=CC=CC=C54,5,1,-71.83933258,18.2708168,-0.39809,-0.16563,-10.83258623,-4.507024182,-7.669805204,6.325562044,4.649856523,0.215060399,0.46939665,2.293188363,1.640887935,14.00711448,14.15996518,-941.838649,-941.446753,-942.01575,10.66403881,4.819166151,2.922436332,7.741602483,10.2538434,0.097524407
lewis_acid_151,CC(OC1)(C)O[C@@H](C2=CC=CC=C2)[C@H]1[N+]3=CC4=CC=C5C(C=CC=C5)=[C@@]4[C@@]6=C(C3)C=CC7=CC=CC=C76,5,1,-11.5595808,102.1819229,-0.39323,-0.15925,-10.70033882,-4.33341545,-7.516877136,6.366923372,4.437264168,0.22536409,0.601644054,2.272053985,1.840619286,13.9859801,14.35969653,-1518.705367,-1518.320085,-1518.880635,10.48406261,4.769287655,2.85738748,7.626675135,10.17820895,0.098249113
lewis_acid_152,CC(C)(C)[N+]1=CC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(C1)C=CC5=CC=CC=C54,5,1,-12.96667767,56.61691284,-0.39335,-0.15631,-10.70360419,-4.253413934,-7.478509062,6.450190256,4.335383576,0.230660098,0.598378686,2.180189883,1.726428551,13.894116,14.2455058,-1059.79788,-1059.411519,-1059.96771,10.51342372,4.621312062,2.946055827,7.567367889,9.718936119,0.10289192
lewis_acid_153,CC(C)[N+]1=CC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(C1)C=CC5=CC=CC=C54,5,1,-42.9433403,50.93931961,-0.3951,-0.15932,-10.75122414,-4.335320248,-7.543272194,6.415903892,4.434367811,0.225511289,0.550758736,2.199643556,1.699535943,13.91356967,14.21861319,-1020.479913,-1020.091576,-1020.652088,10.56719344,4.685122795,2.941035323,7.626158118,9.887383396,0.101138993
lewis_acid_154,C[C@@H](C(C)(C)C)[N+]1=CC2=CC=C3C(C=CC=C3)=[C@@]2[C@@]4=C(C1)C=CC5=CC=CC=C54,5,1,11.80392551,76.5200119,-0.39276,-0.1559,-10.68754946,-4.24225726,-7.464903362,6.445292204,4.322905808,0.231325882,0.614433412,2.20196081,1.773253589,13.91588692,14.29233083,-1138.431777,-1138.046306,-1138.602208,10.48920557,4.637666113,2.925769728,7.563435841,9.776155857,0.102289695
lewis_acid_155,C[C@H]1[C@H]([N+](CC2=CC=CC=C23)=CC4=C3C=CC=C4)C[C@@H]5C[C@H]1C5(C)C,5,1,37.44688797,71.01124573,-0.43193,-0.16058,-11.75342,-4.369606612,-8.061513307,7.38381339,4.400706882,0.227236221,-0.451437126,2.318141109,1.713889324,14.03206722,14.23296657,-985.968222,-985.542184,-986.140123,11.59309043,4.677666871,3.457711781,8.135378652,9.570546941,0.104487236
lewis_acid_156,CC(OC1)(C)O[C@@H](C2=CC=CC=C2)[C@H]1[N+]3=CC4=CC=CC=C4C5=C(C3)C=CC=C5,5,1,-18.0895443,71.49194336,-0.42993,-0.16281,-11.6989972,-4.430288034,-8.064642618,7.268709168,4.473865927,0.223520333,-0.397014326,2.343668787,1.731462243,14.0575949,14.25053949,-1211.42893,-1211.002055,-1211.603873,11.61586638,4.76044395,3.427711212,8.188155163,9.779978652,0.102249712
lewis_acid_157,CC(OC1)(C)O[C@H](C2=CC=C(OC)C=C2)[C@@H]1[N+]3=CC4=CC=CC=C4C5=C(C3)C=CC=C5,5,1,1.208000302,79.34962463,-0.40174,-0.15054,-10.93190784,-4.096404156,-7.514155996,6.83550368,4.130093624,0.242125262,0.37007504,2.247077814,1.779073242,13.96100393,14.29815049,-1325.988519,-1325.593842,-1326.151885,10.73971372,4.445417572,3.147148073,7.592565645,9.158617857,0.109186781
lewis_acid_158,CC(OC1)(C)O[C@@H](C2=CC=CC=C2)[C@H]1[N+]3=CC4=CC=CC=C4C5=C(C3)C=CC=C5,5,1,-18.09047508,71.92770386,-0.42897,-0.16005,-11.67287426,-4.35518457,-8.014029414,7.317689688,4.388315861,0.227877854,-0.370891382,2.323020959,1.731930272,14.03694707,14.25100752,-1211.431315,-1211.007573,-1211.604015,11.53061306,4.69940878,3.415602139,8.115010919,9.640086804,0.103733506
lewis_acid_159,ClC(C=CC=C1)=C1/C=[N+]2[C@@H](C)CCC/2,5,1,13.16958046,-62.44116592,-0.46542,-0.16956,-12.66472979,-4.613964984,-8.639347386,8.050764804,4.635480297,0.215727376,-1.362746912,2.530514782,1.421149662,14.2444409,13.94022691,-981.057799,-980.592568,-981.233308,12.65958683,4.775845603,3.941870615,8.717716218,9.639912553,0.103735381
lewis_acid_16,O[C@H](C(C)C)C[N+](C[C@@H](C(C)C)O)(CC1=CC=CC=C1)C[C@H](O)C(C)C,5,1,56.37197113,92.26928711,-0.43784,-0.06947,-11.91423938,-1.890375958,-6.902307667,10.02386342,2.376421602,0.420800753,-0.6122565,1.904016121,1.811222968,13.61794224,14.33030021,-1142.728273,-1142.294631,-1142.803225,11.80000592,2.039548853,4.880228533,6.919777386,4.90584803,0.203838357
lewis_acid_160,OC[C@H](CCC/1)[N+]1=C2CCCCC/2,5,1,54.97298431,-11.18414116,-0.50547,-0.13169,-13.75454636,-3.583469266,-8.669007812,10.17107709,3.694382402,0.270681237,-2.452563482,2.530274199,1.466175232,14.24420031,13.98525248,-561.019645,-560.504691,-561.157734,14.01261928,3.757595015,5.12751213,8.885107145,7.698190367,0.129900659
lewis_acid_161,O=P1(C)C(C)(C)[C@@H](C)C1(C)C,5,0,54.74176788,-33.66866302,-0.3279,0.08739,-8.92261806,2.378004246,-3.272306907,11.30062231,0.473778886,2.110689247,2.379364816,1.560506877,1.696218808,13.27443299,14.21529605,-771.062681,-770.736719,-770.977535,8.869882367,-2.316941864,5.593412116,3.276470251,0.959634038,1.042063913
lewis_acid_162,O=C(OC1=CC=CC=C1)C2=CC=CC=C2B(O)O,5,0,-11.73086643,-112.9175186,-0.32369,-0.00211,-8.808058066,-0.057416054,-4.43273706,8.750642012,1.122726642,0.890688759,2.49392481,1.522426665,1.655384056,13.23635278,14.1744613,-827.919117,-827.596784,-827.9246,8.771132196,0.149200106,4.310966045,4.460166151,2.307264995,0.433413588
lewis_acid_163,CB1N2[C@@](CCC2)([H])C(C3=CC=CC=C3)(C4=CC=CC=C4)O1,5,0,-15.52815723,6.605660915,-0.30798,0.04666,-8.380566972,1.269683924,-3.555441524,9.650250896,0.654965584,1.52679778,2.921415904,1.635068971,2.08703482,13.34899509,14.60611207,-852.908697,-852.609545,-852.865705,8.140344733,-1.169872509,4.655108621,3.485236112,1.304681775,0.766470429
lewis_acid_164,CB1N2[C@](CCC2)([H])C(C3=CC=CC=C3)(C4=CC=CC=C4)O1,5,0,-15.52825356,6.605870724,-0.30798,0.04666,-8.380566972,1.269683924,-3.555441524,9.650250896,0.654965584,1.52679778,2.921415904,1.635061646,2.087043721,13.34898776,14.60612097,-852.908696,-852.609548,-852.865708,8.140235887,-1.169763663,4.654999775,3.485236112,1.304712282,0.766452508
lewis_acid_165,[H][C@]1(CCC2)N2B(C3=CC=CC=C3C)OC1(C4=CC=CC=C4)C5=CC=CC=C5,5,0,-37.35217285,50.91119766,-0.30719,0.04311,-8.359069966,1.173083454,-3.592993256,9.53215342,0.677160762,1.476754202,2.94291291,1.725743069,2.102009003,13.43966918,14.62108625,-1083.958123,-1083.662318,-1083.919682,8.049268177,-1.046033427,4.547650802,3.501617375,1.348094299,0.741787871
lewis_acid_166,[H][C@@]1(CCC2)N2B(C3=CC=CC=C3C)OC1(C4=CC=CC=C4)C5=CC=CC=C5,5,0,-37.41294098,50.89161301,-0.30129,0.0345,-8.198522706,0.9387933,-3.629864703,9.137316006,0.72099497,1.386972228,3.10346017,1.728949545,2.166127412,13.44287566,14.68520466,-1083.959807,-1083.669938,-1083.932515,7.887741307,-0.742653529,4.315197418,3.572543889,1.478851209,0.676200549
lewis_acid_167,FC1=C(F)C(F)=CC(C2=CC3=CC=CC=C3[C@@]4=C2C[N+](CCCC)(CCCC)CC5=C(C6=CC(F)=C(F)C(F)=C6)C=C7C(C=CC=C7)=[C@]45)=C1,5,1,43.57730103,118.0354691,-0.39367,-0.11407,-10.71231184,-3.104004398,-6.908158118,7.60830744,3.136219781,0.318855205,0.589671038,2.006435067,1.939213722,13.72036118,14.45829097,-2275.88877,-2275.497823,-2276.015509,10.6382152,3.448745625,3.594734786,7.04348041,6.900455701,0.144917965
lewis_acid_168,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@+]3(C[C@@H]4C=C)Cc5ccccc5)c2c1,5,1,35.89614105,89.39191437,-0.38306,-0.0957,-10.42359888,-2.60413098,-6.513864932,7.819467904,2.71312811,0.368578246,0.878383992,1.882176479,1.816643926,13.59610259,14.33572117,-1307.293114,-1306.917264,-1307.395552,10.22740469,2.787481393,3.719961648,6.507443042,5.691834882,0.175690269
lewis_acid_169,O[C@H]([C@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc3ccccc3)c4ccnc5ccccc45,5,1,35.82049561,88.36642456,-0.4045,-0.10701,-11.0070113,-2.911891914,-6.959451607,8.095119386,2.991553574,0.334274475,0.294971576,1.874949167,1.769915453,13.58887528,14.2889927,-1192.745986,-1192.347843,-1192.860343,10.83402843,3.11181407,3.86110718,6.97292125,6.296332695,0.158822611
lewis_acid_17,C[N+]1=CC2=CC=CC=C2[C@H](C3=CC=CC=C3)[C@H]1C,5,1,-17.40690231,2.079746962,-0.43531,-0.17057,-11.84539453,-4.641448498,-8.243421516,7.203946036,4.716442763,0.212024199,-0.543411658,2.403324453,1.542017575,14.11725057,14.06109482,-713.203237,-712.771212,-713.380761,11.75600508,4.830676574,3.462664256,8.293340829,9.931586927,0.100688843
lewis_acid_170,O[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc3ccccc3)c4ccnc5ccccc45,5,1,33.65821457,83.18375397,-0.41162,-0.11098,-11.20075647,-3.019921172,-7.11033882,8.180835296,3.08996064,0.323628718,0.101226408,1.887617974,1.765635807,13.60154409,14.28471305,-1192.75256,-1192.346016,-1192.870196,11.0626314,3.20104025,3.930795576,7.131835826,6.469820329,0.154563798
lewis_acid_171,C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc3ccccc3)c4ccnc5ccccc45,5,1,36.29985809,90.34960175,-0.4077,-0.10477,-11.09408778,-2.850938378,-6.972513079,8.243149402,2.948869192,0.339113041,0.207895096,1.913371649,1.817032133,13.62729776,14.33610938,-1309.450462,-1309.049846,-1309.563217,10.90132222,3.068221407,3.916550408,6.984771815,6.228317298,0.16055701
lewis_acid_172,OC(C1CC2CC[N+]1(CC2C=C)Cc3c4ccccc4cc5ccccc35)c6ccnc7ccccc67,5,1,40.16876602,114.2212601,-0.37745,-0.13013,-10.27094293,-3.541019482,-6.905981206,6.729923448,3.543322356,0.282221006,1.031039946,2.028349736,1.872627621,13.74227585,14.39170487,-1500.019797,-1499.651187,-1500.159723,10.03039415,3.807582356,3.111405899,6.918988255,7.693049386,0.129987467
lewis_acid_173,[H][C@@]12CC[N+](C[C@@H]1C=C)(Cc3c4ccccc4cc5ccccc35)[C@@]([H])(C2)[C@H](OCC=C)c6ccnc7ccccc67,5,1,42.47201538,116.3690567,-0.37258,-0.12255,-10.13842341,-3.33475707,-6.736590241,6.803666342,3.335087716,0.299842189,1.163559464,2.037627452,1.91610631,13.75155357,14.43518356,-1616.72951,-1616.364867,-1616.860818,9.92244653,3.573074511,3.17468601,6.747760521,7.17114573,0.139447731
lewis_acid_174,O[C@H]([C@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc3ccc(cc3)C(F)(F)F)c4ccnc5ccccc45,5,1,32.31644821,82.37732697,-0.41096,-0.10601,-11.18279694,-2.884680514,-7.033738729,8.29811643,2.981006649,0.335457152,0.119185932,1.88886153,1.787820261,13.60278765,14.30689751,-1529.85992,-1529.453222,-1529.971188,11.06682196,3.027758055,4.019531951,7.047290006,6.177870588,0.161868072
lewis_acid_18,O=S(C(C=C1)=CC=C1[C@H](OC(C)(C)OC2)[C@H]2[N+]3=CC4=CC=CC=C4CC3)(C)=O,5,1,11.36415863,40.71654129,-0.44928,-0.16516,-12.22553779,-4.494234824,-8.359886308,7.731302968,4.519787892,0.221249321,-0.923554916,2.421277826,1.714040021,14.13520394,14.23311727,-1607.677742,-1607.234649,-1607.852674,12.05718086,4.760144625,3.648518118,8.408662742,9.689633823,0.103203074
lewis_acid_19,O=C1C[C@@H]2C[C@@H](C2(C)C)[C@H]1C,5,0,57.58163071,-30.21489334,-0.32201,0.04872,-8.762342914,1.325739408,-3.718301753,10.08808232,0.685252533,1.459316021,2.539639962,1.469668161,1.79047712,13.18359428,14.30955437,-465.93638,-465.610193,-465.886939,8.876004932,-1.345358827,5.11068188,3.765323052,1.387061259,0.720948692
lewis_acid_2,C=CCO[C@@H]([C@H]1C[C@@H]2CC[N@+]1(C[C@@H]2C=C)CC3=C(C(=CC=C3)C[N@@+]45CC[C@@H](C[C@@H]4[C@@H](C6=CC=NC7=CC=CC=C67)OCC=C)[C@H](C5)C=C)F)C8=CC=NC9=CC=CC=C89,5,2,75.24449158,128.8175354,-0.44984,-0.18118,-12.24077618,-4.930161452,-8.585468814,7.310614724,5.041318517,0.198360805,-0.9387933,2.248446069,2.064166699,13.96237218,14.58324394,-2485.839122,-2485.391277,-2486.008785,12.18648943,4.616767758,3.784860837,8.401628596,9.324961484,0.107239049
lewis_acid_20,O=C(OC1)C2=CC=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C=CC5=CC=CC=C54,5,0,-76.42835236,21.82069588,-0.29994,-0.01266,-8.161787316,-0.344496324,-4.25314182,7.817290992,1.157000255,0.864304045,3.14019556,1.702387466,1.819023749,13.41631358,14.338101,-1338.464888,-1338.171079,-1338.486263,7.994954223,0.581643675,3.706655274,4.288298949,2.480606708,0.403127185
lewis_acid_21,O=C(OC1)C2=C(C3OCCCO3)C=C4C(C=CC=C4)=C2C5=C(C(OCC1=O)=O)C(C6OCCCO6)=CC7=CC=CC=C75,5,0,9.3312397,113.2195511,-0.29845,-0.01284,-8.12124233,-0.349394376,-4.235318353,7.771847954,1.154031941,0.866527143,3.180740546,1.872333939,1.949811331,13.58626005,14.46888858,-1951.435388,-1951.14719,-1951.459271,7.842271057,0.649889866,3.596190595,4.246080462,2.506707975,0.398929596
lewis_acid_22,O=C1[C@H](F)C2=[C@]([C@]3=C(C)C=CC=C3C1F)C(C)=CC=C2,5,0,-38.46080399,-20.98998833,-0.3219,0.00945,-8.75934966,0.25714773,-4.251100965,9.01649739,1.002155196,0.997849439,2.542633216,1.576117289,1.652673981,13.2900434,14.17175123,-931.199891,-930.878799,-931.194393,8.737362849,-0.149608277,4.443485563,4.293877286,2.074653094,0.482008295
lewis_acid_23,C[N+](CC1=CC=C(C)C=C1)(CC2=CC=C(C)C=C2)C[C@H]3[C@H](C[N+](CC4=CC=C(C)C=C4)(C)CC5=CC=C(C)C=C5)OC(C)(C(C)(C)C)O3,5,2,70.5033493,123.3232193,-0.48529,-0.1515,-13.20542031,-4.1225271,-8.663973703,9.082893206,4.132187764,0.242002556,-1.90343743,2.146136982,2.019122836,13.8600631,14.53820008,-1972.381299,-1971.901897,-1972.541069,13.04519958,4.347565378,4.348817102,8.69638248,8.695130936,0.115006894
lewis_acid_24,C[N+](CC1=CC=C(C)C=C1)(CC2=CC=C(C)C=C2)C[C@H]3[C@H](C[N+](CC4=CC=C(C)C=C4)(C)CC5=CC=C(C)C=C5)OC(CCC)(CCC)O3,5,2,70.45310211,123.432251,-0.48285,-0.14065,-13.13902449,-3.82728341,-8.48315395,9.31174108,3.864148515,0.258789225,-1.837041614,2.108002606,2.031483477,13.82192872,14.55056072,-2011.691413,-2011.212461,-2011.834068,13.03295445,3.881842267,4.575556093,8.45739836,7.816272555,0.12793822
lewis_acid_25,FC(C=C1)=CC=C1CCC2(CCC3=CC=C(F)C=C3)O[C@@H](C[N+](CC4=CC=C(C)C=C4)(C)CC5=CC=C(C)C=C5)[C@H](C[N+](CC6=CC=C(C)C=C6)(C)CC7=CC=C(C)C=C7)O2,5,2,71.17008209,128.1090851,-0.45121,-0.14061,-12.27805579,-3.826194954,-8.052125374,8.45186084,3.83564781,0.260712153,-0.976072918,2.150159196,2.089765001,13.86408531,14.60884225,-2593.672509,-2593.222274,-2593.816754,12.25152468,3.925108393,4.163208143,8.088316536,7.857025416,0.12727463
lewis_acid_26,O=C(C1=C(OC)C=CC=C1)O[C@@H](C(O)=O)[C@@H](OC(C2=CC=CC=C2OC)=O)C(O)=O,5,0,11.06500816,-7.036270142,-0.32297,-0.008,-8.788465858,-0.2176912,-4.503078529,8.570774658,1.182957028,0.845339244,2.513517018,1.721114399,1.807799457,13.43504051,14.3268767,-1525.327574,-1525.008583,-1525.341316,8.680191697,0.373939059,4.153126319,4.527065378,2.467336575,0.405295333
lewis_acid_27,O=C1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@]12COC(C)(C)O2,5,0,16.57047844,-8.545894623,-0.34064,0.0169,-9.269291296,0.45987266,-4.404709318,9.729163956,0.997077666,1.002930899,2.03269158,1.629957091,1.680733864,13.34388321,14.19981111,-1108.108037,-1107.76881,-1108.092866,9.230841588,-0.412824149,4.821832869,4.409008719,2.01576438,0.496089727
lewis_acid_28,CC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)C,5,0,17.43458939,-8.197537422,-0.33293,0.02236,-9.059491402,0.608446904,-4.225522249,9.667938306,0.923414988,1.082936721,2.242491474,1.594240144,1.659067703,13.30816626,14.17814495,-919.505578,-919.172792,-919.483515,9.05557296,-0.600365118,4.827969039,4.227603921,1.850947548,0.540263824
lewis_acid_29,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C(=O)OC(C)(C)C)C(=O)[C@@H]2O1)C,5,0,16.32509232,-0.980149686,-0.34869,0.01057,-9.488343066,0.287624498,-4.600359284,9.775967564,1.082414881,0.923860173,1.81363981,1.693176942,1.716753432,13.40710306,14.23583068,-1240.912595,-1240.564947,-1240.904043,9.459988787,-0.232711893,4.84635034,4.613638447,2.196050453,0.455362944
lewis_acid_3,C=CCO[C@H]([C@@H]1CC2CC[N+]1(CC2C=C)CC3=CC(=CC(=C3)C[N+]45CCC(C[C@H]4[C@H](C6=CC=NC7=CC=CC=C67)OCC=C)C(C5)C=C)C[N+]89CCC(C[C@H]8[C@H](C1=CC=NC2=CC=CC=C12)OCC=C)C(C9)C=C)C1=CC=NC2=CC=CC=C12,5,3,83.09875488,130.0467072,-0.49821,-0.24775,-13.55699159,-6.74162435,-10.14930797,6.815367244,7.557072761,0.132326369,-2.255008718,2.850808233,2.222856476,14.56473435,14.74193372,-3463.710195,-3463.218679,-3463.976966,13.37483848,7.259212389,3.057813047,10.31702544,17.40476154,0.057455542
lewis_acid_30,O=C([C@H]1[C@H]2O[C@@](C)(OC(C)(C)C)[C@@](OC(C)(C)C)(C)O1)CO[C@@H]2OCC3=CC=CC=C3,5,0,43.73061752,93.35480499,-0.32678,0.04353,-8.892141292,1.184512242,-3.853814525,10.07665353,0.736945373,1.356952682,2.409841584,1.843342526,1.894874959,13.55726864,14.4139522,-1462.880085,-1462.560501,-1462.833622,8.696328058,-1.264323278,4.980325668,3.71600239,1.386322369,0.721332947
lewis_acid_31,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C4=CC=C(C=C4)S(=O)(=O)C)C(=O)[C@@H]2O1)C,5,0,11.95813942,-6.262393951,-0.3269,0.00125,-8.89540666,0.03401425,-4.430696205,8.92942091,1.099235273,0.909723355,2.406576216,1.70185806,1.758480707,13.41578418,14.27755795,-1714.0731,-1713.718383,-1714.07511,9.652346174,0.054694914,4.79882563,4.853520544,2.454419423,0.407428327
lewis_acid_32,CC1(OC2CCC3(CN(C(=O)O3)C(=O)OC(C)(C)C)C(=O)C2O1)C,5,0,16.3075695,2.767632484,-0.33798,0.02404,-9.196908972,0.654162056,-4.271373458,9.851071028,0.926022722,1.079887109,2.105073904,1.704085693,1.752168633,13.41801181,14.27124588,-1205.020761,-1204.685393,-1205.000251,9.125832795,-0.558105814,4.841969305,4.283863491,1.895043654,0.527692329
lewis_acid_33,O=C(C)[C@@H](C)C1=CC=CC=C1,5,0,8.407161713,-82.38764954,-0.3199,0.03583,-8.70492686,0.974984462,-3.864971199,9.679911322,0.7715981,1.296011486,2.597056016,1.411506519,1.55826087,13.12543263,14.07733812,-463.535763,-463.214048,-463.499505,8.754315551,-0.986630941,4.870473246,3.883842305,1.548538539,0.645770173
lewis_acid_34,CC1(C2CCC1(C(=O)C2C(=O)C(F)(F)F)C)C,5,0,59.4701767,-28.63237,-0.34099,0.00323,-9.278815286,0.087892822,-4.595461232,9.366708108,1.127304475,0.887071791,2.02316759,1.562147048,1.685763005,13.27607316,14.20484025,-916.385034,-916.044784,-916.379714,9.25867885,-0.144764648,4.701721749,4.556957101,2.208324857,0.452831927
lewis_acid_35,CC([C@@](C(F)(F)F)(OC)C1=CC=CC=C1)=O,5,0,-3.028836012,-105.4911194,-0.33877,0.02632,-9.218405978,0.716204048,-4.251100965,9.934610026,0.909540453,1.09945632,2.083576898,1.479505581,1.578171033,13.1934317,14.09724828,-875.834102,-875.494946,-875.809262,9.228909578,-0.675931176,4.952420377,4.276489201,1.846406251,0.54159262
lewis_acid_36,O=C1[C@@](C(OC)=O)(F)CCC2=CC=CC=C21,5,0,-10.72885036,-111.1023483,-0.33981,-0.01409,-9.246705834,-0.383408626,-4.81505723,8.863297208,1.307909212,0.764579063,2.055277042,1.511666579,1.71339975,13.22559269,14.232477,-789.47524,-789.132921,-789.4913,9.314979237,0.437015084,4.438982076,4.87599716,2.678018057,0.373410477
lewis_acid_37,O=C1[C@@](C(O[C@H]2[C@H](C(C)C)CC[C@@H](C)C2)=O)(F)CCC3=CC=CC=C31,5,0,38.01861191,56.33148193,-0.33975,-0.01475,-9.24507315,-0.40136815,-4.82322065,8.843705,1.31525517,0.760308739,2.056909726,1.760259887,1.847750137,13.474186,14.36682738,-1142.123834,-1141.786301,-1142.142847,9.184745476,0.517370348,4.333687564,4.851057912,2.715096845,0.368310987
lewis_acid_38,O=C1[C@](C(C)(O)C)(F)CCC2=CC=CC=C21,5,0,1.282548785,-36.0005722,-0.33547,-0.00569,-9.128608358,-0.154832866,-4.641720612,8.973775492,1.200474107,0.833004222,2.173374518,1.554205056,1.739087828,13.26813117,14.25816507,-754.767916,-754.437877,-754.776177,8.980823245,0.224793375,4.378014935,4.60280831,2.419571958,0.413296243
lewis_acid_39,F[C@]1(C(OCC)=O)CC2=CC=CC=C2C1=O,5,0,-10.76503086,-111.1803055,-0.34229,-0.01502,-9.314190106,-0.408715228,-4.861452667,8.905474878,1.326920931,0.753624407,1.98779277,1.510639661,1.684950946,13.22456578,14.20402819,-789.474712,-789.135743,-789.491081,9.223821047,0.445423407,4.38919882,4.834622227,2.662623981,0.375569366
lewis_acid_4,CCC1C[N+]2(CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)OCC=C)CC5=CC6=C(C=C5)C=CC(=C6)C[N+]78CCC(CC7[C@@H](C9=CC=NC1=CC=CC=C91)OCC=C)C(C8)CC,5,2,77.22724152,129.1086426,-0.4501,-0.17506,-12.24785114,-4.763627684,-8.505739412,7.484223456,4.833340651,0.206896238,-0.945868264,2.274885307,2.099817949,13.98881142,14.61889519,-2542.731115,-2542.286982,-2542.918879,12.08548072,5.10932131,3.488079703,8.597401013,10.59541502,0.094380446
lewis_acid_40,O=C(OC1)C2=C(Cl)C=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C(Cl)=CC5=CC=CC=C54,5,0,-76.46607208,21.86799431,-0.24623,-0.06111,-6.700263022,-1.662888654,-4.181575838,5.037374368,1.735584375,0.576174811,4.601719854,1.747497636,2.469448306,13.46142375,14.98852555,-2257.564975,-2257.334488,-2257.639868,6.271873952,2.03794338,2.116965286,4.154908666,4.077361621,0.245256637
lewis_acid_41,O=C(OC1)C2=C(Br)C=C3C(C=CC=C3)=C2C4=C(C(OCC1=O)=O)C(Br)=CC5=CC=CC=C54,5,0,-76.41106415,20.82203293,-0.30839,-0.01861,-8.391723646,-0.506404154,-4.4490639,7.885319492,1.255127938,0.796731528,2.91025923,1.706113279,1.801595759,13.42003939,14.32067301,-6485.700813,-6485.400513,-6485.72946,8.17158342,0.779524976,3.696029222,4.475554198,2.709743914,0.369038563
lewis_acid_42,O=C1COC2=CC=C3C(C=CC=C3)=C2C4=C(OC1)C=CC5=CC=CC=C54,5,0,-73.20741272,16.12501717,-0.28918,0.0079,-7.868992652,0.21497006,-3.827011296,8.083962712,0.905868569,1.103912902,3.432990224,1.654333232,1.757883851,13.36825935,14.2769611,-1111.75586,-1111.46825,-1111.752114,7.826270754,-0.101933904,3.964102329,3.862168425,1.881427837,0.531511217
lewis_acid_43,O=C1CO[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)OC1,5,0,-37.91717529,-16.52921104,-0.3233,0.03396,-8.79744562,0.924099144,-3.936673238,9.721544764,0.797064487,1.254603631,2.504537256,1.58470843,1.662882172,13.29863455,14.18195942,-883.110128,-882.787115,-883.074184,8.789635948,-0.978086562,4.883861255,3.905774693,1.56178433,0.640293273
lewis_acid_44,O=C1CO[C@@H]([C@H]2COC(C)(C)O2)[C@H]([C@@H]3OC(C)(C)OC3)OC1,5,0,20.86751366,6.367295742,-0.33362,0.03277,-9.078267268,0.891717578,-4.093274845,9.969984846,0.840267022,1.190097878,2.223715608,1.690685314,1.7517166,13.40461143,14.27079385,-1112.657893,-1112.321451,-1112.622491,9.155057839,-0.963337983,5.059197911,4.095859928,1.657977099,0.60314464
lewis_acid_45,CC1(O[C@@H]2[C@@H](O1)C(OCC(=O)COC2(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C,5,0,15.02134991,114.7856522,-0.31826,0.02764,-8.660300164,0.752123096,-3.954088534,9.41242326,0.830541493,1.204033764,2.641682712,1.866299692,1.910116152,13.58022581,14.4291934,-1691.027638,-1690.716823,-1691.006747,8.457711291,-0.568473357,4.513092324,3.944618967,1.723875524,0.580088287
lewis_acid_46,O=C1CC2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,5,0,-37.50011826,-19.91459846,-0.30818,0.02338,-8.386009252,0.636202532,-3.87490336,9.022211784,0.832106162,1.201769732,2.915973624,1.569545369,1.6813411,13.28347148,14.20041835,-732.707661,-732.400058,-732.688557,8.370308274,-0.519846586,4.44507743,3.925230844,1.733089853,0.577004128
lewis_acid_47,O=C1[C@H](F)C2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,5,0,-37.95886993,-20.38262749,-0.3153,0.01638,-8.57975442,0.445722732,-4.067015844,9.025477152,0.916329275,1.091310762,2.722228456,1.573241,1.676582406,13.28716711,14.19565965,-831.954541,-831.641399,-831.942285,8.521032219,-0.333502918,4.427267569,4.09376465,1.892692135,0.528347945
lewis_acid_48,O=C1C(F)(F)C2=[C@]([C@]3=C(C)C=CC=C3C1)C(C)=CC=C2,5,0,-38.59337234,-21.24847603,-0.31981,0.00444,-8.702477834,0.120818616,-4.290829609,8.82329645,1.043329941,0.95846957,2.599505042,1.576186442,1.673296458,13.29011256,14.1923737,-931.210884,-930.897009,-931.210343,8.540978175,-0.014721367,4.277849771,4.263128404,2.124228849,0.470759071
lewis_acid_49,O=C1CC2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,5,0,-72.99694824,17.69813347,-0.2886,-0.00366,-7.85321004,-0.099593724,-3.976401882,7.753616316,1.019638533,0.980739711,3.448772836,1.643376295,1.741552093,13.35730241,14.26062934,-961.34706,-961.054247,-961.356925,7.967851668,0.268440461,3.849705604,4.118146065,2.202652457,0.453998086
lewis_acid_5,C[C@H](C1=C(C=CC=C2)C2=CC=C1)[N+]3(C)CC4=C(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)C(OC)=C(C(C)(C)C)C=C4C6=CC(C(C)(C)C)=C(OC)C(C7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)=C6C3,5,1,73.27116394,134.4754639,-0.39034,-0.09366,-10.62169788,-2.548619724,-6.5851588,8.073078152,2.685736197,0.372337388,0.680285,2.124977601,2.079034575,13.83890372,14.59811182,-3453.200112,-3452.823349,-3453.303946,10.2522487,2.825468508,3.713390095,6.538858603,5.757094021,0.173698744
lewis_acid_50,O=C1[C@H](F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,5,0,-73.89179993,17.60457993,-0.29416,-0.00919,-8.004505424,-0.250072766,-4.127289095,7.754432658,1.098372765,0.910437724,3.297477452,1.647070198,1.735655901,13.36099631,14.25473315,-1060.593778,-1060.296147,-1060.609293,8.098956193,0.422184871,3.838385661,4.260570532,2.364595804,0.422905259
lewis_acid_51,O=C1[C@H](F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1F)C5=CC=CC=C5C=C2,5,0,-74.74397278,17.47460175,-0.2999,-0.01484,-8.16069886,-0.403817176,-4.282258018,7.756881684,1.182030001,0.846002216,3.141284016,1.651219122,1.728442513,13.36514524,14.24751976,-1159.838901,-1159.536897,-1159.860118,8.217951646,0.577344274,3.820303686,4.39764796,2.53112176,0.395081744
lewis_acid_52,O=C1C(F)(F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3[C@@H]1F)C5=CC=CC=C5C=C2,5,0,-76.36873627,16.95985222,-0.29881,-0.02442,-8.131038434,-0.664502388,-4.397770411,7.466536046,1.295137696,0.772118673,3.170944442,1.6457338,1.735912861,13.35965991,14.25499011,-1259.090619,-1258.786998,-1259.121363,8.261952479,0.836587282,3.712682599,4.54926988,2.787183646,0.358785113
lewis_acid_53,O=C1C(F)(F)C2=[C@]([C@]3=C(C=CC=C4)C4=CC=C3C1(F)F)C5=CC=CC=C5C=C2,5,0,-76.60231018,16.88065338,-0.30317,-0.02734,-8.249680138,-0.743959676,-4.496819907,7.505720462,1.347065174,0.742354579,3.052302738,1.647705506,1.731108609,13.36163162,14.25018585,-1358.350502,-1358.043241,-1358.38416,8.361001975,0.915881301,3.722560337,4.638441638,2.889831041,0.346040992
lewis_acid_54,O=C1N(C(C(C(N1CC2=CC=CC=C2)=O)=O)=O)CC3=CC=CC=C3,5,0,-47.96708679,-25.86194801,-0.33533,-0.06639,-9.124798762,-1.806564846,-5.465681804,7.318233916,2.041044187,0.489945297,2.177184114,1.666962944,1.688027941,13.38088906,14.20710519,-1104.815662,-1104.47686,-1104.883181,9.219276743,1.837286517,3.690995113,5.52828163,4.140062076,0.241542272
lewis_acid_55,O=C1N([C@@H](C2=CC=CC=C2)C)C(C(C(N1[C@@H](C3=CC=CC=C3)C)=O)=O)=O,5,0,-38.28791428,0.101850115,-0.33137,-0.06463,-9.017041618,-1.758672782,-5.3878572,7.258368836,1.99969207,0.500076994,2.284941258,1.717567203,1.759019564,13.43149332,14.27809681,-1183.44363,-1183.114797,-1183.510808,8.948006296,1.828007429,3.559999434,5.388006863,4.077334631,0.245258261
lewis_acid_56,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(=O)(C(F)(F)F)=O)CC1=O)(C(F)(F)F)=O,5,0,-41.86761475,6.919942856,-0.3466,0.01439,-9.43147124,0.391572046,-4.519949597,9.823043286,1.039898928,0.961631918,1.870511636,1.731252105,1.748617981,13.44517822,14.26769523,-2614.8514,-2614.50608,-2614.840604,9.396640648,-0.293774274,4.845207461,4.551433187,2.137735507,0.467784717
lewis_acid_57,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=CC=CC=C4)(=O)=O)CC1=O)(C5=CC=CC=C5)=O,5,0,-5.554139614,89.81777954,-0.32505,0.00923,-8.84506557,0.251161222,-4.296952174,9.096226792,1.014915217,0.985303977,2.456917306,1.829114469,1.904253203,13.54304058,14.42333045,-2402.791528,-2402.475706,-2402.785799,8.593958771,-0.155894111,4.374926441,4.21903233,2.034346639,0.491558312
lewis_acid_58,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=C(F)C(F)=C(F)C(F)=C4F)(=O)=O)CC1=O)(C5=C(F)C(F)=C(F)C(F)=C5F)=O,5,0,-38.31241608,69.66693878,-0.33626,-0.01718,-9.150105364,-0.467491852,-4.808798608,8.682613512,1.331658032,0.750943542,2.151877512,1.842219554,1.869263243,13.55614567,14.38834049,-3395.242204,-3394.894198,-3395.266716,9.469730469,0.667005837,4.401362316,5.068368153,2.918227799,0.342673728
lewis_acid_59,O=S(N(C1)[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(S(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)(=O)=O)CC1=O)(C5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=O,5,0,-40.33864212,97.37774658,-0.34183,-0.02087,-9.301672862,-0.567901918,-4.93478739,8.733770944,1.394135863,0.717290206,2.000310014,1.907395422,1.920435741,13.62132154,14.43951299,-3751.202787,-3750.869493,-3751.227822,9.069396351,0.681237399,4.194079476,4.875316875,2.83360327,0.352907554
lewis_acid_6,C=C[C@@H]1[C@@H]2C[C@H]([C@@H](O)C3=CC=NC4=C3C=CC=C4)[N@@+](C1)(CC5=CC=C(C(F)(F)F)C=C5)CC2,5,1,33.56991959,85.274086,-0.40357,-0.1052,-10.9817047,-2.86263928,-6.922171989,8.119065418,2.95086088,0.338884156,0.320278178,1.894055308,1.792237756,13.60798142,14.311315,-1529.854735,-1529.456332,-1529.966992,10.84110339,3.05467013,3.893216632,6.947886762,6.199646079,0.16129953
lewis_acid_60,O=S(N(C1)[C@H]2[C@@H](CCCC2)N(S(=O)(C(F)(F)F)=O)CC1=O)(C(F)(F)F)=O,5,0,9.106695175,-39.68577576,-0.35715,0.00994,-9.71855151,0.270481316,-4.724035097,9.989032826,1.117050469,0.8952147,1.583431366,1.649123648,1.659440737,13.36304976,14.17851798,-2308.811559,-2308.457448,-2308.802762,9.635856065,-0.239378686,4.937617375,4.69823869,2.235232614,0.447380731
lewis_acid_61,O=S(N(C1)[C@H]2[C@@H](CCCC2)N(S(=O)(C3=CC=CC=C3)=O)CC1=O)(C4=CC=CC=C4)=O,5,0,21.5483284,38.38074493,-0.32647,0.01423,-8.883705758,0.387218222,-4.248243768,9.27092398,0.973342849,1.027387217,2.418277118,1.756433219,1.873634691,13.47035933,14.39271194,-2096.742041,-2096.425886,-2096.727731,8.603020167,-0.389395134,4.496207651,4.106812516,1.87557052,0.533171101
lewis_acid_62,O=C1COCC2=C(C3=C(C=CC=C4)C4=CC=C3COC1)C5=CC=CC=C5C=C2,5,0,-29.91047096,53.30088806,-0.2891,-0.00254,-7.86681574,-0.069116956,-3.967966348,7.797698784,1.009577144,0.990513707,3.435167136,1.714261311,1.841705365,13.42818743,14.36078261,-1190.392127,-1190.109912,-1190.402634,7.679465251,0.28591018,3.696777535,3.982687715,2.145355149,0.46612329
lewis_acid_63,O=C1CN(S(=O)(C2=CC=CC=C2)=O)CC3=C(C4=C(C=CC=C5)C5=CC=C4CN(S(=O)(C6=CC=CC=C6)=O)C1)C7=CC=CC=C7C=C3,5,0,10.86140537,120.2324829,-0.28201,0.00616,-7.673886914,0.167622224,-3.753132345,7.841509138,0.898169099,1.11337609,3.628095962,1.899375416,2.004105087,13.61330153,14.52318233,-2710.065907,-2709.794949,-2710.068579,7.373146521,0.072708861,3.65021883,3.722927691,1.898542421,0.526719861
lewis_acid_64,[H][C@@]12[C@](COC3=O)([H])N3CC(CN1C(OC2)=O)=O,5,0,21.72211075,-89.40719604,-0.34155,0.02463,-9.29405367,0.670216782,-4.311918444,9.964270452,0.932965477,1.071851022,2.007929206,1.469381119,1.555831456,13.18330723,14.0749087,-834.695488,-834.342492,-834.667662,9.605515354,-0.757184416,5.181349885,4.424165469,1.888816672,0.529432006
lewis_acid_65,O=C1OC[C@@](N1C2)([H])COCC2=O,5,0,34.5338974,-109.9633255,-0.33576,0.02855,-9.136499664,0.77688547,-4.179807097,9.913385134,0.881171625,1.134852703,2.165483212,1.383159532,1.524279614,13.09708565,14.04335686,-627.854534,-627.513999,-627.820263,9.266434099,-0.932561889,5.099497994,4.166936105,1.70245743,0.5873862
lewis_acid_66,O=C1CC[N+](C)(C)CC1,5,1,49.00603485,-80.3299408,-0.48159,-0.10781,-13.10473813,-2.933661034,-8.01919958,10.17107709,3.16129557,0.316326006,-1.80275525,1.711428387,1.319349832,13.4253545,13.83842708,-404.934012,-404.44232,-405.036037,13.37962769,2.776243085,5.301692302,8.077935387,6.1539822,0.162496408
lewis_acid_67,CCCCCCCCCCCC[N+](C)(C)[C@@]12CC[C@@H](C1(C)C)CC2=O,5,1,60.173069,103.1182709,-0.44659,-0.09221,-12.15233913,-2.509163194,-7.33075116,9.643175932,2.786421867,0.358883201,-0.85035625,1.996787723,1.829434235,13.71071384,14.34851148,-1032.787989,-1032.324315,-1032.884493,12.61721868,2.626008946,4.995604869,7.621613815,5.814010381,0.171998317
lewis_acid_68,O=C1[C@H]2[C@H](CCC2)[N+](C)(C)[C@@H]3[C@H]1CCC3,5,1,53.27590942,48.74247742,-0.46714,-0.09236,-12.7115334,-2.513244904,-7.61238915,10.19828849,2.841087925,0.351977843,-1.40955052,1.826068519,1.544808418,13.53999463,14.06388566,-638.421706,-637.954734,-638.516243,12.70696188,2.572484122,5.06723888,7.639723001,5.759089805,0.173638549
lewis_acid_69,O=C1[C@@H]([N+]2(C)C)CC[C@@H]2C[C@H]1F,5,1,55.48361206,-29.47891617,-0.49563,-0.12363,-13.48678618,-3.364145382,-8.425465782,10.1226408,3.506420659,0.28519111,-2.184803306,1.912101397,1.387077405,13.62602751,13.90615465,-581.601346,-581.099748,-581.721448,13.64918382,3.268143563,5.190520127,8.45866369,6.892275694,0.145089959
lewis_acid_7,C=C[C@@H]1[C@@H]2C[C@H]([C@@H](O)C3=CC=NC4=C3C=CC=C4)[N@@+](C1)(CC5=CC=CC=C5)CC2,5,1,33.31132507,82.20040131,-0.4074,-0.10209,-11.08592436,-2.778011826,-6.931968093,8.307912534,2.891952789,0.345787111,0.216058516,1.867393659,1.768294145,13.58131977,14.28737139,-1192.761763,-1192.358417,-1192.869049,10.97560934,2.91940226,4.028103542,6.947505802,5.991384826,0.166906321
lewis_acid_70,C[N+]1(CC(=O)C[N+]([C@@H]2[C@@H]1CCCC2)(C)C)C,5,2,53.87844467,71.37319946,-0.64046,-0.27706,-17.42781324,-7.539190484,-12.48350186,9.88862276,7.879652332,0.126909153,-6.125830368,3.323708901,1.579773761,15.03763502,14.09885101,-695.196985,-694.553539,-695.473934,17.50906648,7.536170019,4.986448233,12.52261825,15.72421497,0.06359618
lewis_acid_71,C[N+]([C@@H](C1=CC=CC=C1)[C@@H]([N+](C)(C)C2)C3=CC=CC=C3)(C)CC2=O,5,2,37.32479858,76.25165558,-0.54642,-0.26226,-14.86885319,-7.136461764,-11.00265748,7.732391424,7.82800979,0.127746391,-3.566870312,3.258863008,1.65785407,14.97278912,14.17693132,-1001.248413,-1000.706934,-1001.514245,14.73440166,7.233660885,3.750370388,10.98403127,16.08493702,0.062169967
lewis_acid_72,O=C1C[N+]2([C@H](C)CC[C@H]2C)CC[N+]3([C@H](C)CC[C@H]3C)C1,5,2,57.43130112,85.80204773,-0.62178,-0.25873,-16.91950429,-7.040405522,-11.97995491,9.87909877,7.263786045,0.137669253,-5.617521416,3.058600458,1.68104507,14.77252657,14.20012232,-851.293899,-850.67282,-851.555507,16.9004291,7.118719931,4.890854585,12.00957452,14.74485466,0.067820268
lewis_acid_73,O=C1C[N+]2(C[C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)C2)CC[N+]5(C[C@H](C6=CC=CC=C6)[C@@H](C7=CC=CC=C7)C5)C1,5,2,47.25925827,117.6802521,-0.49054,-0.24556,-13.34828016,-6.682031384,-10.01515577,6.666248772,7.523222469,0.132921764,-2.04629728,3.224354927,1.882022723,14.93828104,14.40109997,-1618.229193,-1617.743437,-1618.48165,13.21810082,6.86970841,3.174196204,10.04390461,15.89064024,0.062930126
lewis_acid_74,O=C1C[C@@H](N2C(OCC)=O)CC[C@@H]2[C@H]1OC(C)=O,5,0,7.938641548,-24.63723373,-0.33112,0.03116,-9.010238768,0.847907224,-4.081165772,9.858145992,0.844779235,1.183741217,2.291744108,1.581112687,1.833361449,13.2950388,14.35243869,-898.490902,-898.165973,-898.460565,8.841772991,-0.825512242,4.833642616,4.008130374,1.6618015,0.601756588
lewis_acid_75,O=C1C[C@@H](O2)CC[C@@H]2[C@H]1F,5,0,28.76880264,-102.6976013,-0.34455,0.02506,-9.37568787,0.681917684,-4.346885093,10.05760555,0.939359269,1.064555418,1.926295006,1.355008134,1.584803031,13.06893425,14.10388028,-522.483598,-522.129988,-522.452313,9.622223154,-0.851308649,5.236765902,4.385457252,1.836270293,0.544582137
lewis_acid_76,O=C1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](COC(C)=O)C1,5,0,16.78568077,-9.213366508,-0.34942,0.02663,-9.508207388,0.724639582,-4.391783903,10.23284697,0.942443775,1.061071256,1.793775488,1.636637192,1.722195195,13.35056331,14.24127244,-1108.134007,-1107.783932,-1108.108753,9.526030855,-0.687196696,5.106613775,4.41941708,1.9123482,0.522917322
lewis_acid_77,O=C1[C@@H](OC(C(C)(C)C)=O)[C@@H](COC(C)=O)O[C@@H](COC(C)=O)C1,5,0,17.85488701,3.10470438,-0.34871,0.02682,-9.488887294,0.729809748,-4.379538773,10.21869704,0.93849342,1.065537572,1.813095582,1.718441549,1.787482476,13.43236766,14.30655972,-1226.086123,-1225.738619,-1226.062096,9.456070346,-0.653808308,5.054939327,4.401131019,1.915943298,0.521936114
lewis_acid_78,O=C1[C@@H](F)[C@@H](O2)CC[C@@H]2[C@@H]1OC(C)=O,5,0,19.09849358,-83.70818329,-0.35133,0.0187,-9.560181162,0.50885318,-4.525663991,10.06903434,1.017060518,0.983225661,1.741801714,1.460575702,1.561288414,13.17450182,14.08036566,-750.381342,-750.025843,-750.359764,9.673625489,-0.587167589,5.130396539,4.54322895,2.011630985,0.497109066
lewis_acid_79,O=C1C[C@@H](O2)CC[C@@H]2[C@@]1(C(OCC)=O)F,5,0,19.18256569,-82.02613068,-0.34809,0.02118,-9.472016226,0.576337452,-4.447839387,10.04835368,0.984403806,1.015843289,1.82996665,1.498162288,1.61025463,13.2120884,14.12933188,-789.692922,-789.341668,-789.670921,9.558113096,-0.598678011,5.078395553,4.479717542,1.975808013,0.506122049
lewis_acid_8,C=C[C@@H]1[C@@H]2C[C@H]([C@@H](O)C3=CC=NC4=C3C=CC=C4)[N@@+](C1)(CC5=C(C=CC=C6)C6=CC7=C5C=CC=C7)CC2,5,1,40.27022934,114.4166794,-0.37696,-0.12952,-10.25760934,-3.524420528,-6.891014936,6.733188816,3.526270252,0.283585752,1.044373532,2.020222829,1.872120417,13.73414894,14.39119766,-1500.025993,-1499.657807,-1500.165223,10.01885652,3.788643222,3.115106649,6.903749871,7.650101209,0.130717225
lewis_acid_80,O=C1C[C@@H](O2)CC[C@@H]2[C@@]1(COC(C)=O)F,5,0,18.8907032,-81.58728027,-0.34866,0.02125,-9.487526724,0.57824225,-4.454642237,10.06576897,0.985708966,1.014498228,1.814456152,1.504606119,1.622126695,13.21853223,14.14120394,-789.700893,-789.348424,-789.677579,9.591174947,-0.63440658,5.112790763,4.478384184,1.9613481,0.509853401
lewis_acid_81,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)S(=O)(C)=O,5,0,16.13189316,-14.95893669,-0.34594,0.01619,-9.413511716,0.440552566,-4.486479575,9.854064282,1.021329799,0.97911566,1.88847116,1.545092617,1.634907103,13.25901873,14.15398435,-1089.837657,-1089.493064,-1089.824601,9.37685796,-0.355272038,4.866064999,4.510792961,2.09072969,0.478301908
lewis_acid_82,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)OC(C)=O,5,0,16.4234333,-14.32142544,-0.33694,0.03475,-9.168609116,0.94559615,-4.111506483,10.11420527,0.835680368,1.196629762,2.13337376,1.533074805,1.67001392,13.24700092,14.18909117,-729.770009,-729.432093,-729.736727,9.195167442,-0.905649815,5.050408629,4.144758814,1.700756007,0.587973816
lewis_acid_83,O=C1[C@H](C)[C@@H](O2)CC[C@@H]2[C@@]1(C)F,5,0,18.23761177,-80.20414734,-0.33994,0.03092,-9.250243316,0.841376488,-4.204433414,10.0916198,0.875838601,1.141762877,2.05173956,1.45156417,1.651216074,13.16549029,14.17029332,-601.126367,-600.782648,-601.093633,9.353075197,-0.890737968,5.121906582,4.231168614,1.74766833,0.572190949
lewis_acid_84,CCC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(CC)CC)CC,5,0,21.61169243,8.236586571,-0.32477,0.03525,-8.837446378,0.95920185,-3.939122264,9.796648228,0.791938419,1.262724445,2.464536498,1.707475444,1.777320846,13.42140156,14.29639809,-1076.779316,-1076.457403,-1076.747165,8.759703408,-0.874873721,4.817288565,3.942414844,1.613214009,0.619880558
lewis_acid_85,CC1(OC[C@@]2(O1)CC[C@@H]3[C@H](C2=O)OC(O3)(C)C)C,5,0,18.0268383,-3.0744102,-0.3345,0.02776,-9.1022133,0.755388464,-4.173412418,9.857601764,0.883448714,1.131927619,2.199769576,1.613834345,1.68614887,13.32776046,14.20522612,-883.608211,-883.275871,-883.582484,9.043436676,-0.700067688,4.871752182,4.171684494,1.786108044,0.559876545
lewis_acid_86,O=C1[C@H]2[C@H](OC(C)(C)O2)COC13OCCCO3,5,0,17.68625069,-11.57753181,-0.32655,0.02738,-8.88588267,0.745048132,-4.070417269,9.630930802,0.86016072,1.162573432,2.416100206,1.557229496,1.657486816,13.27115561,14.17656406,-880.177955,-879.850753,-880.150989,8.903624503,-0.733782612,4.818703558,4.084920945,1.731438646,0.577554395
lewis_acid_87,O=C1[C@H]2[C@H](OC(C)(C)O2)CO[C@]1(OCCCl)CO,5,0,17.3330574,-10.7092514,-0.34428,0.00976,-9.368340792,0.265583264,-4.551378764,9.633924056,1.075109609,0.930137719,1.933642084,1.590983992,1.62880215,13.30491011,14.1478794,-1340.992787,-1340.648798,-1340.983575,9.360422275,-0.250671417,4.805546846,4.554875429,2.158639884,0.463254667
lewis_acid_88,O=C1[C@H]2[C@H](OC(C)(C)O2)CO[C@H]1OC,5,0,22.08175659,-82.47890472,-0.33477,0.02551,-9.109560378,0.694162814,-4.207698782,9.803723192,0.902959452,1.107469442,2.192422498,1.493886304,1.590787584,13.20781242,14.10986483,-727.522624,-727.183993,-727.494381,9.214623593,-0.76853157,4.991577582,4.223046012,1.786420958,0.559778475
lewis_acid_89,CC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)N(C(=O)O3)CC(=O)OC(C)(C)C)C,5,0,16.69063187,2.859032154,-0.33785,0.02105,-9.19337149,0.57279997,-4.31028576,9.76617146,0.951169218,1.05133764,2.108611386,1.711579147,1.756228852,13.42550526,14.2753061,-1280.223838,-1279.888312,-1280.204291,9.130132197,-0.531901236,4.831016716,4.29911548,1.912888632,0.522769587
lewis_acid_9,C=C[C@@H]1[C@@H]2C[C@H]([C@@H](OCC=C)C3=CC=NC4=C3C=CC=C4)[N@@+](C1)(CC5=C(C=CC=C6)C6=CC7=C5C=CC=C7)CC2,5,1,42.47127151,116.5602036,-0.3711,-0.12112,-10.09815054,-3.295844768,-6.696997654,6.802305772,3.296659918,0.303337325,1.203832336,2.033502891,1.9170996,13.74742901,14.43617685,-1616.730138,-1616.366912,-1616.85995,9.883887976,3.532366257,3.17576086,6.708127117,7.084754079,0.14114816
lewis_acid_91,CC1(CC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)C,5,0,17.92136002,-3.499708891,-0.32463,0.02747,-8.833636782,0.747497158,-4.043069812,9.58113394,0.853052134,1.172261296,2.468346094,1.611918573,1.684047058,13.32584469,14.2031243,-883.60118,-883.278175,-883.57501,8.789418257,-0.712122338,4.750770298,4.038647959,1.716635021,0.58253501
lewis_acid_92,CC1(O[C@@H]2CO[C@]3(CCCO3)C(=O)[C@@H]2O1)C,5,0,17.59688759,-12.31159306,-0.32385,0.03278,-8.81241189,0.891989692,-3.960211099,9.704401582,0.80804941,1.237548085,2.489570986,1.543018244,1.626018398,13.25694436,14.14509564,-804.958837,-804.634867,-804.926833,8.815677258,-0.870873646,4.843275452,3.972401806,1.629060361,0.613850796
lewis_acid_93,CC1(O[C@@H]2CO[C@]3(CCC(=O)O3)C(=O)[C@@H]2O1)C,5,0,18.70995712,-12.12203121,-0.34491,0.01352,-9.385483974,0.367898128,-4.508792923,9.753382102,1.042162268,0.959543471,1.916498902,1.544884993,1.587200454,13.25881111,14.1062777,-879.006022,-878.660653,-878.992943,9.397974007,-0.355897901,4.876935954,4.521038053,2.095556029,0.477200316
lewis_acid_94,CC1(C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O)C,5,0,17.21819687,-5.894604683,-0.34266,0.01512,-9.324258324,0.411436368,-4.456410978,9.735694692,1.019937428,0.980452303,1.977724552,1.611875661,1.651472746,13.32580178,14.17054999,-957.643185,-957.30141,-957.629925,9.300176235,-0.360823164,4.8304997,4.469676536,2.067902865,0.483581708
lewis_acid_95,CCC1(C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O)CC,5,0,17.04184723,2.042594194,-0.33549,0.02455,-9.129152586,0.66803987,-4.230556358,9.797192456,0.913404895,1.09480473,2.17283029,1.66736014,1.723483089,13.38128625,14.24256033,-1036.281574,-1035.947929,-1036.25958,9.078947553,-0.598487532,4.838717542,4.240230011,1.85788387,0.538246774
lewis_acid_96,CC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,5,0,12.36658669,-5.696752071,-0.29893,0.0073,-8.134303802,0.19864322,-3.967830291,8.332947022,0.944664425,1.058576965,3.167679074,1.666394057,1.800679683,13.38032017,14.31975693,-1165.420043,-1165.125704,-1165.414716,8.009376265,-0.144955128,4.077165696,3.932210569,1.896204509,0.527369276
lewis_acid_97,CCC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,5,0,12.7318964,0.944110751,-0.29887,0.00721,-8.132671118,0.196194194,-3.968238462,8.328865312,0.945321836,1.057840793,3.169311758,1.693627826,1.813927903,13.40755394,14.33300515,-1204.736318,-1204.44314,-1204.731205,7.977783829,-0.139131888,4.058457859,3.91932597,1.892481898,0.528406639
lewis_acid_98,CCCCC1=CC=C(C=C1)N2C[C@@]3(C(=O)[C@H]4[C@@H](CO3)OC(O4)(C)C)OC2=O,5,0,11.21578979,28.37105751,-0.29793,0.01116,-8.107092402,0.303679224,-3.901706589,8.410771626,0.904989161,1.10498561,3.194890474,1.742831241,1.850161204,13.45675736,14.36923845,-1283.372765,-1283.08151,-1283.364997,7.925456307,-0.211378155,4.068417231,3.857039076,1.828321628,0.546949719
lewis_acid_99,CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C4=CC=C(C=C4)C5=CC=CC=C5)C(=O)[C@@H]2O1)C,5,0,-19.2171154,27.55020142,-0.28951,0.00933,-7.877972414,0.253882362,-3.812045026,8.131854776,0.893503861,1.119189344,3.424010462,1.726224017,1.831321888,13.44015013,14.35039913,-1357.158534,-1356.875242,-1357.152983,7.708771929,-0.151050481,3.929911205,3.778860724,1.816808017,0.550415889
lewis_base_1,[O-][N@@+]1(C2CCCCC2)CCC[C@H]1C(N[C@@H](C)C3=CC=CC=C3)=O,6,0,46.1705246,50.22563553,-0.30838,0.05869,-8.391451532,1.597037066,-3.397207233,9.988488598,0.577715881,1.730954666,2.910531344,1.726760912,2.169550927,13.44068703,14.68862817,-1000.854707,-1000.552631,-1000.798221,8.219910866,-1.53706314,4.878487003,3.341423863,1.144321326,0.873880419
lewis_base_10,CN(CC1=CC=CC=C1)C[C@H]2N(C)CCC2,6,0,44.02576828,-1.188846946,-0.29314,0.05536,-7.976749796,1.506423104,-3.235163346,9.4831729,0.551834391,1.812137875,3.32523308,1.604921731,1.920132332,13.31884785,14.43920958,-656.243107,-655.954574,-656.188955,7.851386876,-1.473551733,4.662469305,3.188917572,1.090537504,0.916979009
lewis_base_100,[O-][N+]1=C2C(C[C@@H]3C(C)(C)[C@H]2C3)=CC(C)=C1C4=NC([C@H](C5)C(C)(C)[C@H]5C6)=C6C=C4C,6,0,28.56078339,80.73112488,-0.27892,0.02392,-7.589803688,0.650896688,-3.4694535,8.240700376,0.730344937,1.369216037,3.712179188,1.804118107,2.635552232,13.51804422,15.15462948,-1194.744746,-1194.479597,-1194.731442,7.215075499,-0.362020466,3.788547982,3.426527517,1.549550234,0.645348552
lewis_base_101,CC(C)[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1N=C(C=C3)C4=[N+](C5=C(C=C4)[C@H]6C[C@@H]([C@H]5C(C)C)C6(C)C)[O-],6,0,55.27269745,105.271698,-0.28146,0.00844,-7.658920644,0.229664216,-3.714628214,7.88858486,0.874584163,1.143400536,3.643062232,1.881877112,2.358198306,13.59580323,14.87727555,-1352.005251,-1351.73794,-1352.009109,7.273906545,0.104981581,3.584462482,3.689444063,1.89875017,0.526662231
lewis_base_102,C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1[N+](=C(C=C3)C4=C(C=C(C=C4OC)OC)OC)[O-],6,0,14.25859547,45.3633728,-0.26989,0.03608,-7.344084746,0.981787312,-3.181148717,8.325872058,0.607726559,1.645476875,3.95789813,1.750794455,2.462479025,13.46472057,14.98155627,-1210.207005,-1209.949622,-1210.170812,7.003751766,-0.9848622,3.994306983,3.009444783,1.133708293,0.882061114
lewis_base_103,C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1[N+](=C(C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)[O-],6,0,-12.27190304,37.53557205,-0.30199,-0.00951,-8.217570686,-0.258780414,-4.23817555,7.958790272,1.128446119,0.886174344,3.08441219,1.720362276,2.234431329,13.43428839,14.75350857,-1540.813191,-1540.5236,-1540.830695,7.880176537,0.476308345,3.701934096,4.178242441,2.357917435,0.42410306
lewis_base_104,CC1([C@@H]2C[C@H]1C3=C([C@H]2CC4=CC=CC=C4)[N+](=C(C=C3)C5=[N+](C(=CC=C5)C6=[N+](C7=C(C=C6)[C@@H]8C[C@H]([C@@H]7CC9=CC=CC=C9)C8(C)C)[O-])[O-])[O-])C,6,0,43.71665573,127.1988754,-0.28781,-0.00073,-7.831713034,-0.019864322,-3.925788678,7.811848712,0.986438506,1.013747937,3.470269842,1.983134332,2.33219254,13.69706045,14.85126979,-2054.276569,-2054.004006,-2054.28637,7.416820818,0.266698931,3.575060944,3.841759875,2.06417725,0.48445452
lewis_base_105,CC(C)(C)P1CC2=C(C3=C(C=CC=C4)C4=CC=C3C1)C5=CC=CC=C5C=C2,6,0,-12.95899487,56.63339996,-0.277,0.0066,-7.5375578,0.17959524,-3.67898128,7.71715304,0.876936299,1.140333683,3.764425076,1.742155044,1.85784481,13.45608116,14.37692206,-1347.241855,-1346.97295,-1347.243057,7.317281517,0.032708103,3.642286707,3.67499481,1.853998317,0.539374815
lewis_base_106,CN1C2=C(C3=C(C=CC=C4)C4=CC=C3N(C)P1(N5CCCCC5)=O)C6=CC=CC=C6C=C2,6,0,6.272162914,65.431427,-0.27825,0.00464,-7.57157205,0.126260896,-3.722655577,7.697832946,0.900134144,1.110945525,3.730410826,1.80148713,1.893910916,13.51541325,14.41298816,-1626.73092,-1626.46292,-1626.734988,7.2926552,0.110695975,3.590979612,3.701675588,1.907891945,0.524138698
lewis_base_107,CN1C2=C(C3=C(C=CC=C4)C4=CC=C3N(C)P1(N(C)CCCCCN(P5(N(C)C6=C(C7=C(C=CC=C8)C8=CC=C7N5C)C9=CC=CC=C9C=C6)=O)C)=O)C%10=CC=CC=C%10C=C2,6,0,60.72398758,126.8711472,-0.26889,0.0081,-7.316873346,0.22041234,-3.548230503,7.537285686,0.835177292,1.197350562,3.98510953,2.063410321,2.134496292,13.77733644,14.65357354,-3136.726115,-3136.467979,-3136.725027,7.02424195,-0.029606003,3.526923977,3.497317974,1.733980246,0.576707839
lewis_base_108,CN1CCC2=C1C(C3=C(C4=CC=CC=C4)C=CC5=CC=CC=C53)=CN=C2,6,0,-44.94603348,24.54611206,-0.2802,0.00638,-7.62463428,0.173608732,-3.725512774,7.798243012,0.889908497,1.123711038,3.677348596,1.694093698,2.020985026,13.40801981,14.54006227,-1036.125538,-1035.854466,-1036.127309,7.376248621,0.048191389,3.664028616,3.712220005,1.880522618,0.531767069
lewis_base_109,CCN(C1=CC=NC=C1C2=C(C3=CC=CC=C3)C=CC4=CC=CC=C42)CC,6,0,-10.694911,61.38488388,-0.27729,0.00428,-7.545449106,0.116464792,-3.714492157,7.661913898,0.900392002,1.110627369,3.75653377,1.737821384,2.209599559,13.4517475,14.72867681,-1076.646139,-1076.380681,-1076.650274,7.223483821,0.112519139,3.555482341,3.66800148,1.892040737,0.528529846
lewis_base_11,O=[P@]1(N2CCCCC2)N3[C@@H](CCC3)CN1C4=CC=CC5=C4C=CC=C5,6,0,40.54009628,36.90948105,-0.28081,0.01322,-7.641233234,0.359734708,-3.640749263,8.000967942,0.828340727,1.207232686,3.660749642,1.732724346,1.874729059,13.44665046,14.3938063,-1358.775593,-1358.50177,-1358.767347,7.451107182,-0.224385204,3.837746193,3.613360989,1.701047565,0.587873038
lewis_base_110,CC(=O)NC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)NC(=O)C5(C[C@]6(C[C@@](C5)(C(=O)N(C6=O)C7=C(C=CN=C7)N(C)C)C)C)C,6,0,44.88941574,120.8279572,-0.29035,-0.01087,-7.90082999,-0.295787918,-4.098308954,7.605042072,1.104276355,0.905570417,3.401152886,1.97889056,2.036011862,13.69281667,14.55508911,-2161.910696,-2161.629568,-2161.931121,7.649886459,0.555792845,3.547046807,4.102839652,2.372860315,0.421432308
lewis_base_111,C12=NC=CN1CC[C@H]2OCC3=CC=CC=C3,6,0,5.100553036,-72.18099976,-0.30455,0.05142,-8.28723187,1.399210188,-3.444010841,9.686442058,0.612258381,1.633297363,3.014751006,1.50594706,1.815544577,13.21987317,14.33462182,-688.545607,-688.240039,-688.495523,8.314933075,-1.362855758,4.838894416,3.476038659,1.248512957,0.800952841
lewis_base_112,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(=O)(C7=CC=CC=C7)C8=CC=CC=C8,6,0,12.9984684,126.3129196,-0.28743,-0.00067,-7.821372702,-0.018231638,-3.91980217,7.803141064,0.984529751,1.015713339,3.480610174,1.921969891,2.013429129,13.63589601,14.53250637,-2529.263461,-2528.989496,-2529.278685,7.454971201,0.414266354,3.520352424,3.934618777,2.198817485,0.454789907
lewis_base_113,O=C([C@H](CS)NC(C)=O)OC,6,0,37.55036926,-113.8733597,-0.32195,0.06151,-8.76071023,1.673773214,-3.543468508,10.43448344,0.601667018,1.662048892,2.541272646,1.391158366,2.008826823,13.10508448,14.52790407,-913.953949,-913.619645,-913.893403,9.096879866,-1.647541424,5.372210645,3.724669221,1.291196653,0.774475366
lewis_base_114,[C@@H]1(CCC2)N2P(C3=CC=CC=C3)OC1,6,0,11.0741787,-75.33537292,-0.30376,0.04185,-8.265734864,1.13879709,-3.563468887,9.404531954,0.675116559,1.481225703,3.036248012,1.479927528,1.687884688,13.19385364,14.20696193,-898.976732,-898.676588,-898.937884,8.167338442,-1.057108467,4.612223454,3.555114987,1.370146384,0.729849023
lewis_base_115,CN1P(C2=CC=CC=C2)N(C)[C@@H]3CCCC[C@H]31,6,0,39.64202881,-6.522194862,-0.28148,0.04112,-7.659464872,1.118932768,-3.270266052,8.77839764,0.609145341,1.641644337,3.642518004,1.601116902,1.827045819,13.31504302,14.34612306,-997.043161,-996.770233,-997.00734,7.426752979,-0.974739559,4.200746269,3.22600671,1.238722673,0.807283197
lewis_base_116,C12=CC=CC(CP(C3=CC=CC=C3)C4)=C1[C@@]5(CCC6=CC=CC4=C65)CC2,6,0,-12.01486588,59.04378128,-0.2906,0.03722,-7.90763284,1.012808308,-3.447412266,8.920441148,0.666147062,1.501170022,3.394350036,1.70921885,1.98233007,13.42314496,14.50140732,-1307.924164,-1307.641802,-1307.893902,7.683465327,-0.823471387,4.253468357,3.42999697,1.382974813,0.723078967
lewis_base_117,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,6,0,73.21586609,130.2901611,-0.28333,-0.03935,-7.709805962,-1.07076859,-4.390287276,6.639037372,1.451612733,0.68888897,3.592176914,2.09550562,2.133803193,13.80943173,14.65288044,-2761.897143,-2761.62413,-2761.94934,7.429065948,1.420353446,3.004356251,4.424709697,3.258278024,0.306910581
lewis_base_118,CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O,6,0,69.28088379,129.5402832,-0.28465,-0.04339,-7.74572501,-1.180702646,-4.463213828,6.565022364,1.517152309,0.659129604,3.556257866,2.095986098,2.133823895,13.80991221,14.65290114,-2761.909023,-2761.631005,-2761.965393,7.565259005,1.533906618,3.015676194,4.549582812,3.431851172,0.291387927
lewis_base_119,CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,6,0,68.29240417,126.0657043,-0.27907,0.00227,-7.593885398,0.061769878,-3.76605776,7.655655276,0.926321167,1.079539188,3.708097478,2.061208197,2.289242194,13.77513431,14.80831944,-2491.096851,-2490.832646,-2491.10463,7.189387937,0.211677481,3.488855228,3.700532709,1.962526593,0.509547235
lewis_base_12,OC[C@H]1N(C)CCC1,6,0,45.0460968,-91.93771362,-0.30173,0.10117,-8.210495722,2.752977338,-2.728759192,10.96347306,0.339587952,2.944745224,3.091487154,1.37623726,2.429597857,13.09016337,14.9486751,-366.444438,-366.138716,-366.34915,8.319123631,-2.592919883,5.456021757,2.863101874,0.751220643,1.331166828
lewis_base_120,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC,6,0,68.93327332,125.6602249,-0.28303,0.00333,-7.701642542,0.090613962,-3.80551429,7.792256504,0.929251944,1.076134418,3.600340334,2.061518894,2.124238765,13.77544501,14.64331601,-2491.08878,-2490.812454,-2491.093534,7.519217316,0.129362996,3.69492716,3.824290156,1.979091138,0.50528244
lewis_base_121,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,6,0,72.3020401,129.6419067,-0.28605,-0.00212,-7.78382097,-0.057688168,-3.920754569,7.726132802,0.994826052,1.005200857,3.518161906,2.114713983,2.15384845,13.8286401,14.6729257,-2799.618256,-2799.336893,-2799.632911,7.656281138,0.398783067,3.628749035,4.027532103,2.23506981,0.447413318
lewis_base_122,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1,6,0,73.75392914,129.6082764,-0.28373,-0.0027,-7.720690522,-0.07347078,-3.897080651,7.647219742,0.992990794,1.007058682,3.581292354,2.112225864,2.15343653,13.82615198,14.67251378,-2799.620307,-2799.34013,-2799.632721,7.624008418,0.33780232,3.643103049,3.980905369,2.175015,0.459766944
lewis_base_123,OC[C@@H]1N(CC2=CC=NC=C2)[C@@H](CO)CC1,6,0,40.47832108,-22.6372776,-0.31309,0.02729,-8.519617226,0.742599106,-3.88850906,9.262216332,0.816246467,1.225120158,2.78236565,1.565327097,2.136200589,13.27925321,14.65527783,-728.081345,-727.77524,-728.055558,8.329545597,-0.701700372,4.515622984,3.813922613,1.610631107,0.620874634
lewis_base_124,CC(C)(C)[C@H]1CN2C[C@H](C(C)(C)C)NC2=N1,6,0,51.15401459,9.103879929,-0.2857,0.08989,-7.77429698,2.446032746,-2.664132117,10.22032973,0.347229499,2.879939646,3.527685896,1.653976873,2.184351578,13.36790299,14.70342882,-674.750399,-674.471002,-674.66451,7.602783526,-2.337159935,4.96997173,2.632811796,0.697357885,1.433983929
lewis_base_125,C[C@@H]1P(C2=CC=CC=C2)[C@@H](C)CC1,6,0,14.38631821,-56.80297089,-0.29896,0.03861,-8.135120144,1.050632154,-3.542243995,9.185752298,0.682986658,1.464157446,3.166862732,1.509918104,2.131935602,13.22384422,14.65101285,-808.89996,-808.604918,-808.865488,8.028505879,-0.938031381,4.48326863,3.545237249,1.401734782,0.713401717
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lewis_base_135,O=P(C[C@@H]1[C@@H](O)C(OC2=C(O)C=CC(C(C3=CC=CC=C3)=O)=C2)CCO1)(C4=CC=CC=C4)C5=CC=CC=C5,6,0,-12.9469614,85.44533539,-0.30957,-0.00999,-8.423833098,-0.271841886,-4.347837492,8.151991212,1.159452357,0.862476145,2.878149778,1.855859402,1.920611026,13.56978552,14.43968827,-1991.579013,-1991.276501,-1991.595336,8.231775037,0.444171682,3.893801677,4.337973359,2.416406179,0.41383771
lewis_base_136,C12=CC=CC=C1C=CC3=[C@@]2[C@@]4=C(C=CC=C5)C5=CC=C4CP(C6=C(P7CC8=[C@@]([C@@]9=C(C=CC=C%10)C%10=CC=C9C7)C%11=CC=CC=C%11C=C8)C=CC=C6)C3,6,0,24.99370956,133.733139,-0.2735,0.00199,-7.4423179,0.054150686,-3.694083607,7.496468586,0.910178809,1.098685215,3.859664976,1.960733724,2.04725215,13.67465984,14.5663294,-2609.803258,-2609.539586,-2609.810549,7.174884261,0.198398317,3.488242972,3.686641289,1.948161883,0.513304366
lewis_base_137,C12=CC=CC=C1C=C(C3=CC=CC=C3)C4=[C@@]2[C@@]5=C(C=CC=C6)C6=CC(C7=CC=CC=C7)=C5CP(C8=CC=CC=C8)C4,6,0,-10.01041794,112.6427994,-0.27585,0.00502,-7.50626469,0.136601228,-3.684831731,7.642865918,0.888278365,1.125773225,3.795718186,1.864724192,1.95347742,13.57865031,14.47255467,-1883.137008,-1882.872199,-1883.14292,7.205823623,0.160873797,3.522474913,3.68334871,1.92578486,0.519268803
lewis_base_138,C[C@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@@H](NC([C@@H](NC(OC(C)(C)C)=O)C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,6,0,65.92519379,119.329834,-0.28789,0.02504,-7.833889946,0.681373456,-3.576258245,8.515263402,0.750982232,1.331589427,3.46809293,2.043441837,2.220086432,13.75736795,14.73916368,-2714.428458,-2714.151509,-2714.398266,7.536170019,-0.821566589,4.178868304,3.357301715,1.348627665,0.741494503
lewis_base_139,C[C@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@@H](NC([C@@H](NC(OC(C)(C(Cl)(Cl)Cl)C)=O)C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,6,0,65.52375031,119.3190613,-0.2897,0.02268,-7.88314258,0.617154552,-3.632994014,8.500297132,0.776363773,1.288055979,3.418840296,2.043217343,2.106362605,13.75714346,14.62543985,-4093.235736,-4092.925029,-4093.219242,8.45477246,-0.448824832,4.451798646,4.002973814,1.799699473,0.555648326
lewis_base_14,[O-][N+]1=CC=CC(C)=[C@]1[C@]2=C(OC([C@H]3N(C(CC4=CC=CC=C4)=O)CCC3)=O)C=CC=C2OC([C@@H]5CCCN5C(CC6=CC=CC=C6)=O)=O,6,0,28.80052185,116.3832855,-0.29406,0.01247,-8.001784284,0.339326158,-3.831229063,8.341110442,0.879877819,1.136521433,3.300198592,1.946342323,2.443951607,13.66026844,14.96302885,-2161.268358,-2160.989883,-2161.267941,7.577694615,-0.011347154,3.794520885,3.783173731,1.885930255,0.530242302
lewis_base_140,O=C(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@H](CP(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H](C)CC,6,0,5.917403221,52.45583725,-0.3018,-0.00588,-8.21240052,-0.160003032,-4.186201776,8.052397488,1.088140851,0.918998675,3.089582356,1.820150307,1.988427196,13.53407642,14.50750444,-2115.13345,-2114.840667,-2115.14644,7.967035326,0.353476086,3.80677962,4.160255706,2.273276794,0.439893638
lewis_base_141,S=C(NC(C1=C(C=CC=C2)C2=C(C=CC=C3)C3=C1)C4=C(C=CC=C5)C5=C(C=CC=C6)C6=C4)NC7=[C@@]([C@@]8=C(C=CC=C9)C9=CC=C8P(C%10=CC=CC=C%10)C%11=CC=CC=C%11)C%12=CC=CC=C%12C=C7,6,0,34.83249283,134.6035004,-0.27691,-0.00069,-7.535108774,-0.018775866,-3.77694232,7.516332908,0.948952998,1.053792972,3.766874102,2.051745233,3.085483775,13.76567135,15.60456102,-3237.675627,-3237.408606,-3237.69124,7.266015239,0.424851588,3.420581826,3.845433414,2.161526736,0.462635962
lewis_base_142,P1(CCP2[C@@H](C3=CC=CC=C3)CC[C@@H]2C4=CC=CC=C4)[C@@H](C5=CC=CC=C5)CC[C@@H]1C6=CC=CC=C6,6,0,36.0045166,94.1606369,-0.2792,0.03927,-7.59742288,1.068591678,-3.264415601,8.666014558,0.614839102,1.626441775,3.704559996,1.870355373,2.06092751,13.58428149,14.58000476,-2000.072241,-1999.806234,-2000.038027,7.23842288,-0.93101084,4.08471686,3.15370602,1.217448112,0.821390242
lewis_base_143,CC1(C)O[C@H](CP(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H](CP(C4=CC=CC=C4)C5=CC=CC=C5)O1,6,0,-12.62709045,86.35388947,-0.29176,0.0322,-7.939198064,0.87620708,-3.531495492,8.815405144,0.707367399,1.413692519,3.362784812,1.8418278,2.073436464,13.55575391,14.59251371,-2033.781885,-2033.495793,-2033.757625,7.784963849,-0.660148564,4.222556206,3.562407642,1.502732893,0.665454256
lewis_base_144,C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,32.73570251,92.94797516,-0.29644,-0.00826,-8.066547416,-0.224766164,-4.14565679,7.841781252,1.095826934,0.912552857,3.23543546,1.914461977,2.078588064,13.62838809,14.59766531,-2638.414164,-2638.127719,-2638.430991,7.794569473,0.457886228,3.668341623,4.12622785,2.320633957,0.430916732
lewis_base_145,C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(C(C(C)(C)C)NC(OC(C)(C)C)=O)=O)CP(C1=CC=CC=C1)C2=CC=CC=C2,6,0,61.72405624,109.2091522,-0.29414,0.03216,-8.003961196,0.875118624,-3.564421286,8.87907982,0.71545134,1.397719096,3.29802168,1.984567228,2.15843287,13.69849334,14.67751012,-2330.970176,-2330.686119,-2330.948531,7.72958865,-0.588990753,4.159289701,3.570298948,1.532357145,0.652589381
lewis_base_146,CC[C@H](C)[C@H](NC(C1=CC(F)=CC(F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,7.459558964,53.30612183,-0.29611,0.01006,-8.057567654,0.273746684,-3.891910485,8.331314338,0.909038275,1.100063691,3.244415222,1.769707737,1.992524269,13.48363385,14.51160151,-1639.436253,-1639.149063,-1639.430939,7.814841966,-0.144601379,3.979721673,3.835120293,1.84788647,0.541158787
lewis_base_147,C[C@@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@H](NC(C(C)(C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,6,0,48.25563812,106.2684631,-0.29141,0.03071,-7.929674074,0.835662094,-3.54700599,8.765336168,0.717670792,1.393396543,3.372308802,1.957306991,2.141649421,13.67123311,14.66072667,-2273.881615,-2273.600727,-2273.859199,7.643355723,-0.609970742,4.126663233,3.51669249,1.498441401,0.667360098
lewis_base_148,CC(C)[C@H](NS(C1=CC=C(C)C=C1)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,8.016605377,56.87010193,-0.29534,0.03083,-8.036614876,0.838927462,-3.598843707,8.875542338,0.729627302,1.370562747,3.265368,1.772547264,2.007330168,13.48647338,14.52640741,-1876.227929,-1875.94251,-1876.204712,7.766650577,-0.631767074,4.199208825,3.567441751,1.515361724,0.659908446
lewis_base_149,C[C@@H](O[Si](C)(C)C)[C@H](N([H])C(NC(C1=C(C(C)C)C=C(C(C)C)C=C1C(C)C)C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C)=S)CP(C3=CC=CC=C3)C4=CC=CC=C4,6,0,77.48574066,126.8918915,-0.26626,0.03874,-7.245307364,1.054169636,-3.095568864,8.299477,0.57729822,1.73220697,4.056675512,2.126719136,2.861274014,13.84064525,15.38035126,-3202.642299,-3202.392683,-3202.612646,6.792400822,-0.806899644,3.799650233,2.992750589,1.178602705,0.848462332
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lewis_base_155,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P4CN(C)CN(C)C4)C5=CC=CC=C5C=C1,6,0,-36.87453079,53.30582809,-0.27887,0.00921,-7.588443118,0.250616994,-3.668913062,7.839060112,0.858580165,1.164713605,3.713539758,1.757762286,1.883791079,13.4716884,14.40286832,-1493.834833,-1493.565371,-1493.83582,7.332438267,0.026857652,3.652790307,3.679647959,1.853351543,0.539563044
lewis_base_156,C[C@@H](O[Si](C(C)(C)C(C)C)(C)C)[C@H](NS(C1=CC=C(C=C1)C)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,48.4100914,105.3184052,-0.29041,0.02255,-7.902462674,0.61361707,-3.644422802,8.516079744,0.779808196,1.28236662,3.399520202,1.927532884,2.160113668,13.641459,14.67919091,-2517.452427,-2517.173085,-2517.438491,7.601286899,-0.37921807,3.990252485,3.611034414,1.633927877,0.612022118
lewis_base_157,CC(C)[C@H](NS(C1=CC=C(C=C1)C)(=O)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,8.017274857,56.96652985,-0.29668,0.03015,-8.073078152,0.82042371,-3.626327221,8.893501862,0.739317837,1.352598234,3.228904724,1.772712988,1.997375923,13.4866391,14.51645317,-1876.228935,-1875.942108,-1876.206357,7.804964228,-0.614378989,4.209671609,3.595292619,1.535289474,0.651342966
lewis_base_158,CC(NC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1)=O,6,0,-31.75696182,93.78665924,-0.28095,0.00329,-7.64504283,0.089525506,-3.777758662,7.734568336,0.922576406,1.083921065,3.656940046,1.823169592,1.905748397,13.53709571,14.42482564,-1782.679702,-1782.41026,-1782.688686,7.331894039,0.244467218,3.543713411,3.788180628,2.024756351,0.493886585
lewis_base_159,[H][C@@]1(CCC[P@@]1C(C)(C)C)[C@]2([H])[P@@](C(C)(C)C)CCC2,6,0,51.65177536,68.70456696,-0.29384,0.08885,-7.995797776,2.41773289,-2.789032443,10.41353067,0.373490136,2.677446882,3.3061851,1.719561203,1.926914471,13.43348732,14.44599172,-1311.76996,-1311.478754,-1311.686351,7.924122948,-2.275117942,5.099620445,2.824502503,0.782196879,1.278450512
lewis_base_16,O=C(NC1=CC=C(OC)C=C1)[C@H](C(C)C)N(C)C([H])=O,6,0,27.58612061,-26.55858994,-0.27706,0.04793,-7.539190484,1.304242402,-3.117474041,8.843432886,0.549483697,1.819890208,3.762792392,1.612312842,1.774736192,13.32623896,14.29381344,-880.777907,-880.503522,-880.734916,7.466399989,-1.169845297,4.318122643,3.148277346,1.147680493,0.871322643
lewis_base_160,C[C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3,6,0,-37.03881073,36.38996124,-0.30148,-0.0081,-8.203692872,-0.22041234,-4.212052606,7.983280532,1.111158946,0.899961256,3.098290004,1.756461336,1.968766183,13.47038745,14.48784343,-1997.187788,-1996.894526,-1997.202827,7.980069587,0.409232244,3.785418671,4.194650916,2.324062123,0.430281097
lewis_base_161,C[C@@H](O[Si](C1=CC=CC=C1)(C(C)(C)C)C2=CC=CC=C2)[C@H](NC([C@@H](NC(C(C)(C)C)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C)=O)CP(C3=CC=CC=C3)C4=CC=CC=C4,6,0,77.38039398,126.4784393,-0.28649,0.03444,-7.795793986,0.937160616,-3.429316685,8.732954602,0.673323833,1.48516947,3.50618889,2.127826183,2.303080267,13.8417523,14.82215751,-3280.418079,-3280.143377,-3280.396406,7.475026003,-0.589752672,4.032389338,3.442636665,1.469568811,0.680471709
lewis_base_162,CC(OC(N[C@H](CP(C1=CC=CC=C1)C2=CC=CC=C2)CC3=CC=CC=C3)=O)(C)C,6,0,2.141056538,74.67088318,-0.29252,0.03106,-7.959878728,0.845186084,-3.557346322,8.805064812,0.718604185,1.391586662,3.342104148,1.796411571,2.029195586,13.51033769,14.54827283,-1555.489945,-1555.206471,-1555.467773,7.713724404,-0.603331161,4.158527782,3.555196621,1.51969924,0.658024939
lewis_base_163,S=C(NC(C1=CC(C=CC=C2)=C2C=C1)C3=CC=C(C=CC=C4)C4=C3)N[C@@H](C(C)C)CP(C5=CC=CC=C5)C6=CC=CC=C6,6,0,22.52730179,104.5469437,-0.2805,0.01031,-7.6327977,0.280549534,-3.676124083,7.913347234,0.853866757,1.171142912,3.669185176,1.920548983,3.182571179,13.6344751,15.70164842,-2357.582031,-2357.309866,-2357.580191,7.405990681,-0.050068976,3.728029828,3.677960852,1.814282162,0.551182182
lewis_base_164,CC([C@H](NC(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=O)CP(C2=CC=CC=C2)C3=CC=CC=C3)C,6,0,6.143932343,52.48976898,-0.29737,-0.00688,-8.091854018,-0.187214432,-4.139534225,7.904639586,1.083904169,0.922590787,3.210128858,1.80152348,2.017486051,13.51544959,14.5365633,-2075.813597,-2075.525408,-2075.827403,7.842026155,0.375680588,3.733172783,4.108853371,2.261169923,0.442248939
lewis_base_165,COC[C@@H](C1=C/2C=C(Cl)C=C1)[C@@H](COC)C3=CC=C(Cl)C=C3C2=C4C(C=NC=C5)=C5N(C)CC\4,6,0,2.017097473,96.45243073,-0.27409,0.01263,-7.458372626,0.343679982,-3.557346322,7.802052608,0.810986127,1.233066716,3.84361025,1.813570799,2.055236677,13.52749691,14.57431392,-2264.220669,-2263.958583,-2264.219884,7.131726981,-0.021360949,3.576543965,3.555183016,1.766974823,0.56593902
lewis_base_166,O=C(N[C@@H](CC1=CC=C(/N=N/C2=CC(C)=CC(C)=C2)C=C1)C(NC3=CC=NC=C3)=O)C4=CC=CC=C4,6,0,-49.75867462,42.56975174,-0.29767,-0.02647,-8.100017438,-0.720285758,-4.410151598,7.37973168,1.317760453,0.758863265,3.201965438,1.838225006,1.915334289,13.55215112,14.43441154,-1545.604876,-1545.315423,-1545.641109,7.876421364,0.985950656,3.445235354,4.43118601,2.84964704,0.350920653
lewis_base_168,CC(=O)NC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)NC(=O)C5(C[C@]6(C[C@@](C5)(C(=O)N(C6=O)C7=C(C=CN=C7)N(C)C)C)C)C,6,0,44.73699188,120.8216858,-0.28741,-0.00508,-7.820828474,-0.138233912,-3.979531193,7.682594562,1.030684907,0.970228625,3.481154402,1.977205944,2.061310608,13.69113206,14.58038785,-2161.905597,-2161.630267,-2161.921753,7.492114762,0.439627378,3.526243692,3.96587107,2.230154056,0.448399516
lewis_base_169,CN(C1=CC=NC=C1)C,6,0,46.24746323,-112.4472275,-0.28827,0.0586,-7.844230278,1.59458804,-3.124821119,9.438818318,0.517252621,1.933291316,3.457752598,1.323529979,2.046771747,13.03745609,14.56584899,-382.264511,-381.976749,-382.204791,7.830406887,-1.625064808,4.727735847,3.102671039,1.018094907,0.982226699
lewis_base_17,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C(C)C)N(C)C([H])=O,6,0,27.53087425,-24.87903786,-0.29164,0.04272,-7.935932696,1.162471008,-3.386730844,9.098403704,0.630327373,1.586477191,3.36605018,1.639199904,1.875811283,13.35312602,14.39488853,-844.884658,-844.598294,-844.826871,7.79236535,-1.572465172,4.682415261,3.109950089,1.032777853,0.968262437
lewis_base_170,OC1=C(C(C)(C)C)C=CC=C1CN[C@@H]([C@H](OCC2=CC=CC=C2)C)C(N(C)C)=O,6,0,42.75395203,86.45774841,-0.29577,0.04906,-8.048315778,1.334991284,-3.356662247,9.383307062,0.600384351,1.665599709,3.253667098,1.814719305,1.927159249,13.52864542,14.44623649,-1270.279433,-1269.99171,-1270.237217,7.829345642,-1.148756462,4.489051052,3.34029459,1.242753515,0.804664793
lewis_base_171,OC1=C(C(C)(C)C)C=CC=C1CN[C@@H](C(C)C)C(N(C)C)=O,6,0,46.47893524,55.15228653,-0.29536,0.05334,-8.037159104,1.451456076,-3.292851514,9.48861518,0.571362148,1.750203447,3.264823772,1.734020083,1.850846597,13.4479462,14.36992384,-964.0165,-963.727002,-963.970654,7.877645877,-1.247533844,4.562589861,3.315056016,1.204315611,0.830347121
lewis_base_172,OC1=C([Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C1CN[C@@H](C(C)C)C(N(C)C)=O,6,0,31.60590172,92.56280518,-0.29217,0.02224,-7.950354738,0.605181536,-3.672586601,8.555536274,0.788255225,1.268624639,3.351628138,1.878450846,2.124478124,13.59237696,14.64355537,-1790.645918,-1790.362784,-1790.631562,7.704472528,-0.390646858,4.047559693,3.656912835,1.651984466,0.605332568
lewis_base_173,O[C@H]1[C@H](C)OCC[C@@H]1O,6,0,46.66490173,-97.945755,-0.33983,0.09835,-9.247250062,2.67624119,-3.285504436,11.92349125,0.452658503,2.209170917,2.054732814,1.395365273,1.522519352,13.10929139,14.0415966,-461.564082,-461.217976,-461.471475,9.418028808,-2.51996612,5.968997464,3.449031344,0.996466935,1.003545592
lewis_base_174,O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OCC[C@H]1O,6,0,23.63414955,0.107518509,-0.32991,0.09154,-8.977312974,2.490931556,-3.243190709,11.46824453,0.458583088,2.180629916,2.324669902,1.669461381,1.72250441,13.3833875,14.24158166,-1063.466924,-1063.141475,-1063.38341,8.855922919,-2.27253286,5.564227889,3.29169503,0.973653163,1.027059777
lewis_base_175,[C@H]1(COCC2=CC=CC=C2)[N@]3CC[N@](CC3)[C@@H]1COCC4=CC=CC=C4,6,0,39.46764374,52.90762711,-0.27506,0.05256,-7.484767684,1.430231184,-3.02726825,8.914998868,0.513985094,1.945581715,3.817215192,1.746194908,1.979171001,13.46012102,14.49824825,-1115.138333,-1114.869002,-1115.087041,7.328873573,-1.395727129,4.362300351,2.966573222,1.008705955,0.991369184
lewis_base_176,[H][C@@]12CCCN1C[C@]([C@H](C3=CC=C([N+]([O-])=O)C=C3)O)([H])C2,6,0,32.89323425,-3.303647757,-0.30574,-0.03172,-8.319613436,-0.863145608,-4.591379522,7.456467828,1.413589276,0.707419062,2.98236944,1.625915629,2.339113572,13.33984174,14.85819082,-879.447926,-879.144897,-879.4767,8.245843331,0.782980824,3.731431253,4.514412077,2.730844416,0.366187101
lewis_base_177,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1COCC7=C(O)[C@]([C@]8=C(O)C=CC9=CC=CC=C98)=C(C=CC=C%10)C%10=C7,6,0,26.79268646,134.8540039,-0.275,0.00567,-7.483135,0.154288638,-3.664423181,7.637423638,0.879092079,1.137537266,3.818847876,2.006080498,2.063767319,13.72000661,14.58284456,-2723.594815,-2723.328436,-2723.603855,7.248545521,0.245991056,3.501277232,3.747268288,2.005271033,0.498685706
lewis_base_178,OC1=C(C2=C(C=CC=C3)C3=CC=C2P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6C=C1,6,0,-36.39522552,86.40078735,-0.27383,0.00294,-7.451297662,0.080001516,-3.685648073,7.531299178,0.901836549,1.108848384,3.850685214,1.781924109,1.89247203,13.49585022,14.41154928,-1649.881769,-1649.618571,-1649.890624,7.161986057,0.240956947,3.460514555,3.701471502,1.979603187,0.505151743
lewis_base_179,P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,6,0,-52.79402924,-26.88582993,-0.29021,0.03415,-7.897020394,0.92926931,-3.483875542,8.826289704,0.68757027,1.454396799,3.404962482,1.558122164,1.88060368,13.27204828,14.39968093,-1036.308027,-1036.025527,-1036.272365,7.6872205,-0.970412947,4.328816723,3.358403777,1.302766627,0.767597188
lewis_base_18,O=C(NC1=CC(C)=CC(C)=C1)[C@H](C2CCCCC2)N(C)C([H])=O,6,0,37.58332825,29.17337418,-0.28883,0.04531,-7.859468662,1.232948534,-3.313260064,9.092417196,0.60367293,1.65652616,3.442514214,1.702772021,1.922096334,13.41669814,14.44117358,-961.628023,-961.345818,-961.569757,7.679193137,-1.585499432,4.632346285,3.046846852,1.002005806,0.99799821
lewis_base_180,P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,6,0,51.4591713,71.66928864,-0.28925,0.09657,-7.87089745,2.627804898,-2.621546276,10.49870235,0.327302587,3.055276798,3.431085426,1.742847244,2.574438891,13.45677336,15.09351614,-1047.240664,-1046.958734,-1047.151408,7.671710002,-2.428780718,5.05024536,2.621464642,0.680370594,1.469787215
lewis_base_181,CN(C)C,6,0,47.9118042,-121.0672073,-0.29676,0.10688,-8.075255064,2.908354432,-2.583450316,10.9836095,0.303826148,3.291355947,3.226727812,1.220136804,2.537496819,12.93406292,15.05657406,-174.48291,-174.174576,-174.377379,8.390199808,-2.871646253,5.630923031,2.759276777,0.676053312,1.479173287
lewis_base_182,N1(CC2)CCC2CC1,6,0,48.90239334,-90.51277924,-0.28616,0.09716,-7.786814224,2.643859624,-2.5714773,10.43067385,0.316973553,3.154837335,3.515168652,1.388718765,2.466015011,13.10264488,14.98509226,-329.329969,-329.040372,-329.234393,7.880339806,-2.600756766,5.240548286,2.63979152,0.664863568,1.504067974
lewis_base_183,O[C@H]1[C@H]2CC[N@](CC2)C1,6,0,48.97668839,-89.83795166,-0.28972,0.09397,-7.883686808,2.557055258,-2.663315775,10.44074207,0.339690937,2.943852456,3.418296068,1.404981798,2.400031858,13.11890791,14.9191091,-404.558869,-404.266144,-404.469624,7.965457065,-2.428481393,5.196969229,2.768487836,0.737403336,1.356109948
lewis_base_184,O=C(O[C@H]1[C@H]2CC[N@](CC2)C1)C,6,0,46.20944977,-35.19010925,-0.29575,0.07815,-8.04777155,2.12657091,-2.96060032,10.17434246,0.430747947,2.321543276,3.254211326,1.455993361,2.288530717,13.16991948,14.80760796,-557.234859,-556.937954,-557.152167,8.079200717,-2.250165089,5.164682903,2.914517814,0.82235582,1.216018633
lewis_base_185,Cl[C@H]1[C@H]2CC[N@](CC2)C1,6,0,48.01169586,-90.9911499,-0.2995,0.08388,-8.1498143,2.282492232,-2.933661034,10.43230653,0.412486301,2.424322936,3.152168576,1.374492033,2.218519434,13.08841815,14.73759668,-788.944773,-788.643495,-788.860569,8.198196169,-2.291308726,5.244752447,2.953443722,0.831576886,1.202534626
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lewis_base_228,N12CCSC1=N[C@H](C3=CC=CC=C3)CC2,6,0,25.11855507,-70.61386108,-0.29772,0.06236,-8.101378008,1.696902904,-3.202237552,9.798280912,0.523271655,1.911053256,3.200604868,1.492578106,1.869388537,13.20650422,14.38846578,-973.425951,-973.132802,-973.365661,7.976994699,-1.640575306,4.808785002,3.168209696,1.043668273,0.958158857
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lewis_base_3,O=C([H])N1CCCC[C@H]1C(NC2=CC=CC3=C2C=CC=C3)=O,6,0,-12.23687172,-12.55822277,-0.28642,0.00533,-7.793889188,0.145036762,-3.824426213,7.93892595,0.921172206,1.085573353,3.508093688,1.628971281,1.8160034,13.3428974,14.33508065,-918.676903,-918.394547,-918.674891,7.683302058,-0.054749337,3.869025698,3.814276361,1.880150882,0.531872207
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lewis_base_32,FC(C1=CN2C(C=C1)=N[C@H](C3=CC=CC=C3)C2)(F)F,6,0,-60.77663422,-103.2816925,-0.28456,0.00439,-7.743275984,0.119458046,-3.811908969,7.86273403,0.92402019,1.082227435,3.558706892,1.531676672,2.066589007,13.24560279,14.58566625,-949.203684,-948.925239,-949.204094,7.576878273,0.011156674,3.7828608,3.794017473,1.902603526,0.525595578
lewis_base_33,CN(C)C1=CC([C@@H](C(C)(C)C)OC)=NC=C1,6,0,38.19236755,-7.983232498,-0.28781,0.05499,-7.831713034,1.496354886,-3.167679074,9.32806792,0.53784936,1.859256652,3.470269842,1.600677514,2.101452252,13.31460363,14.6205295,-693.385244,-693.102887,-693.336329,7.68332927,-1.331045631,4.50718745,3.176141819,1.119087787,0.893584946
lewis_base_34,CN(C)C1=C([C@]([H])(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC(C)=O)C=NC=C1,6,0,1.348899364,96.05814362,-0.30109,0.03297,-8.193080426,0.897159858,-3.647960284,9.090240284,0.731972633,1.366171295,3.10890245,1.803598061,2.014458372,13.51752418,14.53353562,-1381.915852,-1381.624218,-1381.889497,7.935769427,-0.717156447,4.326462937,3.60930649,1.50551311,0.664225368
lewis_base_35,C1(N2[C@H](COC3=CC=CC=C3)CC[C@H]2COC4=CC=CC=C4)=CC=NC=C1,6,0,4.847694874,24.3171978,-0.29428,0.04898,-8.007770792,1.332814372,-3.33747821,9.340585164,0.596256049,1.677131834,3.294212084,1.725242576,2.086482247,13.43916869,14.60555949,-1150.871371,-1150.587279,-1150.820995,7.730541049,-1.370801486,4.550671268,3.179869781,1.110997832,0.900091765
lewis_base_36,CN(C)C1=C(C(N2[C@@H](C(C)(C)C)CSC2=S)=O)C=NC=C1,6,0,41.36026764,5.933411121,-0.29644,-0.01256,-8.066547416,-0.341775184,-4.2041613,7.724772232,1.14404488,0.874091583,3.23543546,1.671197393,2.066068574,13.38512351,14.58514582,-1620.154905,-1619.866701,-1620.175321,7.842434326,0.555547942,3.643443192,4.198991134,2.419624187,0.413287322
lewis_base_37,CN(C)C1=C([S@@+]([O-])C2=CC=C(C)C=C2)C=NC=C1,6,0,-23.899086,-43.48666382,-0.29967,0.02231,-8.154440238,0.607086334,-3.773676952,8.761526572,0.812680166,1.230496377,3.147542638,1.566186351,1.912424917,13.28011247,14.43150216,-1126.025733,-1125.732454,-1125.99651,7.980532181,-0.795198742,4.387865461,3.592666719,1.470789643,0.679906882
lewis_base_38,C1(N2[C@H](C#CC3=CC=CC=C3)CC[C@H]2C#CC4=CC=CC=C4)=CC=NC=C1,6,0,-61.3961792,21.9919548,-0.29032,0.01833,-7.900013648,0.498784962,-3.700614343,8.39879861,0.81526818,1.226590249,3.401969228,1.696568625,2.117136449,13.41049474,14.63621369,-1074.089328,-1073.81199,-1074.071752,7.546755253,-0.478267566,4.01251141,3.534243843,1.556491467,0.642470596
lewis_base_39,O[C@@](CC1)(CC2=CC=C(C=CC=C3)C3=C2)[C@@]([C@@]1([H])CC4)([H])N4C5=CC=NC=C5,6,0,12.68817711,68.50605011,-0.27557,0.00679,-7.498645498,0.184765406,-3.656940046,7.683410904,0.870265216,1.149074996,3.803337378,1.726880318,2.259299134,13.44080643,14.77837638,-1075.674486,-1075.408747,-1075.67251,7.231130225,-0.053769727,3.642449976,3.588680249,1.767852135,0.565658168
lewis_base_4,O=C([H])N1CCCC[C@H]1C(N[C@@H](C2=CC=CC=C2)[C@@H](OC(C)=O)C3=CC=CC=C3)=O,6,0,11.18473244,37.90999222,-0.32274,0.03768,-8.782207236,1.025325552,-3.878440842,9.807532788,0.766874998,1.303993484,2.51977564,1.762739026,1.829330749,13.47666514,14.34840799,-1302.629256,-1302.311094,-1302.588394,8.657633447,-1.111912227,4.884772837,3.77286061,1.457025501,0.686329786
lewis_base_40,CC(O1)(C)O[C@H]([C@H]1C2)[C@@]([C@H](S(=O)(C3=CC=CC=C3)=O)CC4=CC=CC=C4)([H])N2C5=CC=NC=C5,6,0,2.105297804,80.45583344,-0.30003,0.00641,-8.164236342,0.174425074,-3.994905634,8.338661416,0.95694442,1.04499277,3.137746534,1.810190519,2.085132426,13.52411663,14.60420967,-1816.280022,-1815.992847,-1816.280802,7.814433795,0.021224892,3.896604451,3.917829344,1.969584924,0.507721189
lewis_base_41,[H][C@]1(COCC2=CC=CC=C2)[N@@](CC3)CC[N@@]3[C@@H]1CC,6,0,44.91912842,6.099078655,-0.26758,0.04892,-7.281226412,1.331181688,-2.975022362,8.6124081,0.513837591,1.946140217,4.020756464,1.652493554,1.963649599,13.36641967,14.48272684,-808.882236,-808.617419,-808.834335,7.206041314,-1.303453271,4.254747293,2.951294021,1.023578582,0.976964561
lewis_base_42,N1(CC2)CCN2CC1,6,0,44.13109589,-90.71958923,-0.26605,0.10052,-7.23959297,2.735289928,-2.252151521,9.974882898,0.254247921,3.933168841,4.062389906,1.344877348,1.859925098,13.05880346,14.37900234,-345.348999,-345.078091,-345.249052,7.371785951,-2.719697796,5.045741874,2.326044078,0.536143266,1.865173106
lewis_base_43,C[C@@H]1CC[C@@H](C)S1,6,0,46.67905045,-102.3650284,-0.29491,0.09761,-8.024913974,2.656104754,-2.68440461,10.68101873,0.33732869,2.964467683,3.277068902,1.362229725,3.07896553,13.07615584,15.59804278,-634.091899,-633.789872,-633.990167,8.218577508,-2.768270145,5.493423826,2.725153682,0.675941164,1.479418703
lewis_base_44,CC[C@@H]1CC[C@@H](CC)S1,6,0,45.62276459,-81.91883087,-0.29551,0.10133,-8.041240814,2.757331162,-2.641954826,10.79857198,0.323187423,3.094179811,3.260742062,1.457114005,3.041360884,13.17104012,15.56043813,-712.725118,-712.425821,-712.622775,8.144290386,-2.78489631,5.464593348,2.679697038,0.6570275,1.522006308
lewis_base_45,C[C@@H]1[C@@H]2[C@H](OC(C)(C)O2)[C@@H](C)S1,6,0,27.66850471,-81.43930054,-0.30854,0.0709,-8.395805356,1.92928826,-3.233258548,10.32509362,0.506240487,1.975345761,2.90617752,1.478571474,2.795484496,13.19249759,15.31456174,-901.272718,-900.960133,-901.203158,8.505875469,-1.892824984,5.199350226,3.306525242,1.051391876,0.951120151
lewis_base_46,[C@@H]1(O[C@H](C2=CC=CC=C2)OC3)[C@H]3S[C@@H]4[C@H]1O[C@H](C5=CC=CC=C5)OC4,6,0,-21.33703423,21.14518547,-0.31361,0.04273,-8.533767154,1.162743122,-3.685512016,9.696510276,0.70040656,1.427742195,2.768215722,1.677062707,2.411631752,13.39098882,14.930709,-1473.282912,-1472.969496,-1473.244171,8.528488142,-1.054196847,4.791342495,3.737145648,1.457447219,0.686131194
lewis_base_47,[H][C@]12N(C[C@@]([C@@H](O[Si](C(C)(C)C)(C)C)C3=CC=CC=C3)([H])C2)CC1,6,0,47.49256897,57.85226059,-0.28822,0.04544,-7.842869708,1.236486016,-3.303191846,9.079355724,0.600872832,1.664245655,3.459113168,1.742236062,2.589981078,13.45616218,15.10905832,-1162.26643,-1161.981984,-1162.226249,7.740173884,-1.093381263,4.416777574,3.323396311,1.250341777,0.799781323
lewis_base_48,C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,6,0,51.3893013,47.70849609,-0.26029,0.10055,-7.082855306,2.73610627,-2.173374518,9.818961576,0.2405324,4.157444062,4.21912757,1.65607423,2.488532647,13.37000034,15.00760989,-696.787069,-696.532562,-696.690638,6.92549178,-2.624022513,4.774757147,2.150734633,0.484386883,2.064465482
lewis_base_49,[H][C@]12[C@H](C)C[P@@](C3=CC=CC=C3)[C@@]1([H])C(C)(C)CC2,6,0,55.94186401,14.08199978,-0.29263,0.03487,-7.962871982,0.948861518,-3.507005232,8.9117335,0.690050129,1.44917008,3.339110894,1.627343252,2.288646948,13.34126937,14.80772419,-964.952862,-964.666497,-964.924133,7.792392561,-0.781756311,4.287074436,3.505318125,1.433058295,0.697808319
lewis_base_5,O=C(N(C1=CC=CC=C1)CC2=CC=CC=C2)[C@H](CCC3)N3C4=CC=NC=C4,6,0,-11.01877117,61.7439003,-0.28599,0.03172,-7.782188286,0.863145608,-3.459521339,8.645333894,0.692181935,1.444706874,3.51979459,1.721460432,2.121922016,13.43538655,14.64099926,-1129.824494,-1129.54845,-1129.799027,7.511543702,-0.692992724,4.102268213,3.409275489,1.416674722,0.705878339
lewis_base_50,[H][C@]12[C@H](C)C[P@@](C3=CC(C)=CC(C)=C3)[C@@]1([H])C(C)(C)CC2,6,0,40.21816254,45.63935471,-0.28945,0.03927,-7.87633973,1.068591678,-3.403874026,8.944931408,0.64764937,1.544045352,3.425643146,1.681700563,2.297947808,13.39562668,14.81702505,-1043.592857,-1043.310876,-1043.562295,7.673097783,-0.831634807,4.252366295,3.420731488,1.375869704,0.726813009
lewis_base_51,[H][C@]12[C@H](C)C[P@@](C3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3)[C@@]1([H])C(C)(C)CC2,6,0,54.38828659,94.13900757,-0.28927,0.04252,-7.871441678,1.157028728,-3.357206475,9.028470406,0.624182991,1.602094282,3.430541198,1.820571199,2.30209268,13.53449731,14.82116993,-1279.492973,-1279.213121,-1279.46295,7.615164713,-0.816967862,4.216066287,3.399098425,1.370219218,0.729810228
lewis_base_52,C[C@@H]1P(C2=CC=CC=C2)[C@@H](C)[C@@H](OC)[C@@H]1OC,6,0,33.79502869,-10.35197353,-0.29739,0.03547,-8.092398246,0.965188358,-3.563604944,9.057586604,0.701030018,1.42647244,3.20958463,1.605918652,2.013415241,13.31984477,14.53249249,-1037.953728,-1037.661433,-1037.923489,7.953756163,-0.822845525,4.388300844,3.565455319,1.448450333,0.69039302
lewis_base_53,C[P@@](C1CCCCC1)C2=C(OC)C=CC=C2,6,0,34.27336121,-9.803321838,-0.27959,0.0465,-7.608035326,1.2653301,-3.171352613,8.873365426,0.566722822,1.76453102,3.69394755,1.590447791,2.000818797,13.30437391,14.51989604,-962.751725,-962.476939,-962.71085,7.47731176,-1.112265975,4.294788868,3.182522893,1.179155981,0.848064222
lewis_base_54,C[C@H](N(C)C)[C@H](O)C1=CC=CC=C1,6,0,43.63882446,-35.20503235,-0.28942,0.05246,-7.875523388,1.427510044,-3.224006672,9.303033432,0.558646763,1.790039908,3.426459488,1.505797564,2.633846691,13.21972368,15.15292394,-559.392733,-559.104069,-559.34142,7.85495157,-1.396298568,4.625625069,3.229326501,1.127258424,0.88710803
lewis_base_55,CP(C)C,6,0,48.36625671,-121.6619797,-0.3027,0.10703,-8.23689078,2.912436142,-2.662227319,11.14932692,0.317842249,3.146214833,3.065092096,1.218284275,2.376180508,12.93221039,14.89525775,-461.116927,-460.803424,-461.012724,8.530855534,-2.835509514,5.683182524,2.84767301,0.713441944,1.401655746
lewis_base_56,CCP(CC)CC,6,0,49.02863693,-103.1340332,-0.29916,0.10201,-8.140562424,2.775834914,-2.682363755,10.91639734,0.329553565,3.034408081,3.161420452,1.395036567,2.41875562,13.10896268,14.93783287,-579.059451,-578.756245,-578.958902,8.250659748,-2.736079059,5.493369403,2.757290345,0.691984235,1.445119628
lewis_base_57,CCCP(CCC)CCC,6,0,52.54951096,-21.71219635,-0.29864,0.1022,-8.126412496,2.78100508,-2.672703708,10.90741758,0.327453545,3.053868295,3.17557038,1.528742443,2.450705999,13.24266856,14.96978324,-697.008807,-696.709434,-696.909346,8.146358452,-2.706473055,5.426415754,2.719942698,0.681673559,1.466977832
lewis_base_58,[H][C@]12C(CO)=CCN1CC[C@H]2O,6,0,26.34031487,-86.4495163,-0.29129,0.07489,-7.926408706,2.037861746,-2.94427348,9.964270452,0.434991521,2.298895383,3.37557417,1.405716162,2.285140623,13.11964228,14.80421787,-517.866468,-517.573863,-517.791922,7.962191697,-2.028501024,4.995346361,2.966845336,0.881037131,1.135025943
lewis_base_59,[H][C@@]12CCCN1C[C@@]([C@H](C3=CC=C([N+]([O-])=O)C=C3)O)([H])C2,6,0,32.96746826,-2.707372665,-0.29397,-0.03299,-7.999335258,-0.897704086,-4.448519672,7.101631172,1.393294498,0.717723354,3.302647618,1.624497058,2.579070992,13.33842317,15.09814824,-879.450003,-879.159021,-879.480468,7.918027595,0.828995301,3.544516147,4.373511448,2.698196537,0.370617924
lewis_base_6,C[C@](CCC1)(C(N(C)C)=O)N1C2=CC=NC=C2,6,0,37.95901489,-19.7418499,-0.28865,0.05453,-7.85457061,1.483837642,-3.185366484,9.338408252,0.543270296,1.840704354,3.447412266,1.579242229,2.084237903,13.29316834,14.60331515,-746.347733,-746.066875,-746.296304,7.642539381,-1.399455091,4.520997236,3.121542145,1.077641155,0.927952682
lewis_base_60,[H][C@]1([C@@H](C2=CC=NC3=C2C=CC=C3)O)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,6,0,28.99583626,37.1865654,-0.29219,-0.00256,-7.950898966,-0.069661184,-4.010280075,7.881237782,1.020293178,0.980110445,3.35108391,1.6786467,2.278033759,13.39257281,14.797111,-921.998697,-921.713028,-922.005077,7.773453427,0.173608732,3.799922347,3.973531079,2.077535775,0.481339485
lewis_base_61,O[C@H]([C@]1([H])[N@](C[C@@H]2C=C)CC[N@]2C1)C3=C(C=CC=C4)C4=NC=C3,6,0,27.46927452,29.82334709,-0.27525,0.00019,-7.48993785,0.005170166,-3.742383842,7.495108016,0.934305202,1.070314066,3.812045026,1.665821879,1.917688575,13.37974799,14.43676582,-938.016092,-937.74616,-938.01999,7.345227625,0.106070037,3.619578794,3.725648831,1.9174136,0.521535886
lewis_base_62,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(OC)C=C3)O)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,6,0,28.37554169,42.15619659,-0.28453,0.00425,-7.742459642,0.11564845,-3.813405596,7.858108092,0.925290291,1.080741914,3.559523234,1.709601331,1.857640287,13.42352745,14.37671753,-1036.529931,-1036.250436,-1036.531236,7.605450243,0.035510877,3.784969683,3.82048056,1.928162301,0.51862854
lewis_base_63,[H][C@]1([C@@H](C2=CC=NC3=C2C=C(OC)C=C3)OC)[N@@]4C[C@H](C=C)[C@@H](CC4)C1,6,0,35.46945953,50.53269196,-0.28431,0.00488,-7.736473134,0.132791632,-3.801840751,7.869264766,0.91838269,1.088870697,3.565509742,1.73477798,1.909132338,13.44870409,14.42820958,-1075.829289,-1075.550046,-1075.830392,7.59859297,0.030014174,3.784289398,3.814303572,1.922277898,0.520216146
lewis_base_64,O[C@H]([C@]1([H])[N@](C[C@@H]2C=C)CC[N@]2C1)C3=C(C=C(OC)C=C4)C4=NC=C3,6,0,28.40113449,31.45593834,-0.27337,-0.00027,-7.438780418,-0.007347078,-3.723063748,7.43143334,0.932606338,1.072263783,3.863202458,1.701519997,1.95046169,13.41544611,14.46953894,-1052.546979,-1052.279509,-1052.552466,7.278233158,0.149308952,3.564462103,3.713771055,1.934667146,0.516884779
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lewis_base_94,[O-][N+](C(C1=CC=CC=C1)=C2)=C(C3=C(CCCC4)C4=CC(C5=CC=CC=C5)=[N+]3[O-])C6=C2CCCC6,6,0,-20.11195755,87.59809875,-0.27807,0.01407,-7.566673998,0.382864398,-3.5919048,7.949538396,0.811479827,1.232316524,3.735308878,1.811352026,2.081213149,13.52527814,14.60029039,-1419.96346,-1419.699508,-1419.960656,7.182503453,-0.076300766,3.629402109,3.553101344,1.739202323,0.574976233
lewis_base_95,[O-][N+](C(C1=CC=CC=C1)=C2)=C(C3=C(CCCC4)C4=CC=[N+]3[O-])C5=C2CCCC5,6,0,-25.79330635,48.01723099,-0.27912,0.01381,-7.595245968,0.375789434,-3.609728267,7.971035402,0.817342886,1.223476728,3.706736908,1.738512745,2.495886438,13.45243886,15.01496368,-1188.911135,-1188.646378,-1188.907497,7.20440863,-0.098995073,3.651701852,3.552706778,1.728197696,0.578637503
lewis_base_96,[O-][N+](C(C1=CC=CO1)=C2)=C(C3=C(CCCC4)C4=CC=[N+]3[O-])C5=C2CCCC5,6,0,-27.44894981,46.17375183,-0.27438,0.01119,-7.466263932,0.304495566,-3.580884183,7.770759498,0.825062951,1.212028729,3.835718944,1.720558374,2.253620763,13.43448449,14.77269801,-1186.704115,-1186.440827,-1186.702443,7.164435083,-0.045497461,3.604966272,3.559468811,1.757272782,0.569063614
lewis_base_97,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3[C@@H]2C(C)C)=CC=C1C4=[N+]([O-])C(C5=CC=CC=C5)=CC=C4,6,0,12.84434414,75.49526978,-0.28614,-0.00042,-7.786269996,-0.011428788,-3.898849392,7.774841208,0.977577945,1.022936335,3.51571288,1.791526522,2.191261513,13.50545264,14.71033876,-1267.496296,-1267.223657,-1267.508262,7.418888885,0.325611612,3.546638636,3.872250248,2.113877889,0.473064223
lewis_base_98,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3[C@@H]2C(C)(C)C)=CC=C1C4=[N+]([O-])C(C5=CC=CC=C5)=CC=C4,6,0,28.72958374,80.76408386,-0.28633,-0.00008,-7.791440162,-0.002176912,-3.896808537,7.78926325,0.974746666,1.025907586,3.510542714,1.81188153,2.181115755,13.52580764,14.700193,-1306.806888,-1306.534375,-1306.818845,7.415460248,0.32536671,3.545046769,3.870413479,2.112821279,0.473300799
lewis_base_99,[O-][N+]1=C2C([C@H](C3)C(C)(C)[C@H]3C2)=CC=C1C4=[N+]([O-])C(C(C=CC=C5)=C5C=C6)=C6C=C4,6,0,-26.41756248,48.23093796,-0.27702,-0.01474,-7.538102028,-0.401096036,-3.969599032,7.137005992,1.103944462,0.905842671,3.763880848,1.747963126,2.138810252,13.46188924,14.6578875,-1225.776314,-1225.510391,-1225.799947,7.236137122,0.643087016,3.296525053,3.939612069,2.354076339,0.42479506
thio_urea_sq_1,O=C1C(N[C@H](C2=CC=CC=C2)[C@H](N3CCCCC3)C4=CC=CC=C4)=C(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)C1=O,2,0,21.69513702,94.38341522,-0.29578,-0.01125,-8.048587892,-0.30612825,-4.177358071,7.742459642,1.126923566,0.887371629,3.253394984,1.869119755,1.963705878,13.58304587,14.48278312,-2111.481864,-2111.196024,-2111.502292,7.778106576,0.555874479,3.611116048,4.166990528,2.404216567,0.415935908
thio_urea_sq_10,S=C(C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=S,2,0,-74.51799011,-63.14052582,-0.29982,-0.04434,-8.158521948,-1.206553476,-4.682537712,6.951968472,1.576974889,0.634125506,3.143460928,1.695011196,1.865295202,13.40893731,14.38437245,-2871.208435,-2870.916969,-2871.260796,7.931197912,1.424816115,3.253190899,4.678007014,3.363428447,0.297315675
thio_urea_sq_100,[NH2+]=C(NC1=CC=CC=C1)NC2=CC=CC=C2,2,1,-21.36547852,-90.14546204,-0.44998,-0.09845,-12.24458577,-2.67896233,-7.461774051,9.565623442,2.910321127,0.343604694,-0.942602896,1.760373549,1.442045489,13.47429966,13.96112273,-667.891481,-667.440626,-667.99347,12.26839575,2.775263475,4.746566136,7.521829611,5.959879107,0.167788638
thio_urea_sq_101,C1(C2=[NH+]CCN2)=CC=CC(C3=[NH+]CCN3)=C1,2,2,-22.14916801,-71.89653778,-0.60169,-0.26464,-16.37282727,-7.201224896,-11.78702608,9.17160237,7.574139078,0.132028207,-5.07084439,3.077285321,1.370592088,14.79121144,13.88966933,-685.430396,-684.824281,-685.698649,16.49323771,7.299539684,4.596849013,11.8963887,15.39359501,0.064962083
thio_urea_sq_102,S=P(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,-62.87969208,1.714577079,-0.33461,-0.01581,-9.105206554,-0.430212234,-4.767709394,8.67499432,1.310147997,0.763272548,2.196776322,1.808826076,1.841823831,13.52275219,14.36090108,-3623.297122,-3622.969262,-3623.32125,8.921529604,0.656556659,4.132486473,4.789043132,2.77495574,0.360366108
thio_urea_sq_103,C12=[NH+]C=CC=C1C=CN2,2,1,42.88438034,-128.8610229,-0.47652,-0.17295,-12.96677633,-4.70621163,-8.836493979,8.260564698,4.726288619,0.211582508,-1.664793452,2.458799444,1.103849977,14.17272556,13.62292722,-380.241703,-379.760901,-380.411415,13.08329554,4.618101117,4.232597213,8.85069833,9.253758034,0.108064204
thio_urea_sq_104,O=P(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,-62.8862915,1.726412892,-0.33945,-0.01541,-9.23690973,-0.419327674,-4.828118702,8.817582056,1.321832338,0.756525598,2.065073146,1.811264698,1.836220108,13.52519081,14.35529735,-3300.344845,-3300.013059,-3300.367029,9.02836156,0.603657698,4.212351931,4.816009629,2.75308772,0.363228528
thio_urea_sq_105,S=C(NC[C@]1(C)C[C@H](NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)CC(C)(C)C1)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,23.93189049,81.19636536,-0.30321,-0.00172,-8.250768594,-0.046803608,-4.148786101,8.203964986,1.049030935,0.953260735,3.051214282,1.894580477,2.91592766,13.60850659,15.43500491,-3297.736652,-3297.435827,-3297.74493,8.185869405,0.225255969,3.980306718,4.205562687,2.22178324,0.450088911
thio_urea_sq_106,O=C1C(N[C@@H]2CCCC[C@H]2P(C3=CC=CC=C3)C4=CC=CC=C4)=C(OCC)C1=O,2,0,7.861565113,53.81631088,-0.28852,0.02625,-7.851033128,0.71429925,-3.568366939,8.565332378,0.743301138,1.345349749,3.450949748,1.75730803,2.03277139,13.47123414,14.55184864,-1552.016613,-1551.737775,-1551.996677,7.587572353,-0.542486471,4.065029412,3.522542941,1.526226199,0.655210873
thio_urea_sq_107,[C@@H]1([N@@]2C[C@H](C=C)[C@@H](CC2)C1)[C@H](OCc1ccccc1)c1ccnc2c1cc(NC1=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C1=O)cc2,2,0,24.50880241,102.5505371,-0.28812,-0.01778,-7.840148568,-0.483818692,-4.16198363,7.356329876,1.177360724,0.849357363,3.461834308,1.943682228,2.031999417,13.65760834,14.55107666,-2511.176623,-2510.898824,-2511.202431,7.559299709,0.702271811,3.428513949,4.13078576,2.488452905,0.401856108
thio_urea_sq_108,C(=O)(Nc1ccc2nccc([C@@H](OCc3ccccc3)[C@H]3[N@@]4C[C@H](C=C)[C@@H](CC4)C3)c2c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,2,0,25.87618637,98.19309998,-0.29174,-0.00347,-7.938653836,-0.094423558,-4.016538697,7.844230278,1.028308867,0.972470463,3.36332904,1.917620991,1.996649888,13.63154711,14.51572713,-2321.697445,-2321.415808,-2321.710444,7.663737062,0.353720989,3.655008037,4.008729025,2.198341048,0.454888472
thio_urea_sq_11,S=C(N[C@H]1[C@H](N)CCCC1)NC2=C(C3=CC=CC=C3)C=CC=C2C4=CC=CC=C4,2,0,9.583843231,67.43911743,-0.28183,0.02527,-7.668988862,0.687632078,-3.490678392,8.35662094,0.729052791,1.371642784,3.632994014,1.767890004,3.366414471,13.48181612,15.88549172,-1531.447681,-1531.170806,-1531.430075,7.534156375,-0.479083908,4.006620142,3.527536233,1.552868932,0.643969352
thio_urea_sq_12,OC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2O)C4=CC=CC=C4C=C1CNC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S,2,0,-40.08310699,70.0231781,-0.28743,-0.00842,-7.821372702,-0.229119988,-4.025246345,7.592252714,1.06704879,0.93716427,3.480610174,1.816544033,1.936033422,13.53047015,14.45511067,-2412.66533,-2412.387709,-2412.682125,7.554456079,0.457015463,3.548720308,4.005735771,2.260803568,0.442320604
thio_urea_sq_13,O=C(NS(C1=CC=C(C)C=C1)(=O)=O)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,2,0,-62.25887299,-89.79205322,-0.33518,0.00002,-9.120717052,0.000544228,-4.560086412,9.12126128,1.139885562,0.877281047,2.181265824,1.655665394,1.725324692,13.36959151,14.24440194,-1949.554665,-1949.224153,-1949.558274,8.993694237,0.098205943,4.447744147,4.54595009,2.323162207,0.430447774
thio_urea_sq_14,S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,2,0,39.61697388,17.40651703,-0.29754,-0.00925,-8.096479956,-0.25170545,-4.174092703,7.844774506,1.110487617,0.900505314,3.20550292,1.721597622,1.976113285,13.43552374,14.49519053,-1822.156403,-1821.862139,-1822.171879,8.00733541,0.421123626,3.793105892,4.214229518,2.341053867,0.427158048
thio_urea_sq_15,S=C(N[C@H]1[C@H](N(CCO)C)CCCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,2,0,27.70940781,53.27645111,-0.29228,-0.01031,-7.953347992,-0.280549534,-4.116948763,7.672798458,1.104503605,0.905384098,3.348634884,1.752843242,2.165781169,13.46676936,14.68485841,-1936.69633,-1936.409215,-1936.71302,7.812801111,0.454158266,3.679321423,4.133479689,2.321848566,0.43069131
thio_urea_sq_16,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC[C@H]2NCCC2,2,0,10.61519051,-43.48797989,-0.29697,0.00708,-8.080969458,0.192656712,-3.944156373,8.27362617,0.940117983,1.063696279,3.221013418,1.630661398,3.078330605,13.34458751,15.59740785,-1704.204793,-1703.907379,-1704.202159,8.093051319,-0.071674827,4.082363073,4.010688246,1.970135914,0.507579194
thio_urea_sq_17,S=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,2,0,56.56410599,107.3037567,-0.2688,0.01207,-7.31442432,0.328441598,-3.492991361,7.642865918,0.798194603,1.252827314,3.987558556,1.949807726,2.042895443,13.66373384,14.56197269,-2090.144394,-2089.883368,-2090.142756,7.102882896,-0.044572273,3.573727585,3.529155311,1.742569476,0.573865211
thio_urea_sq_18,S=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(C(C)(C)C)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,2,0,63.61970139,112.9921341,-0.28421,0.00971,-7.733751994,0.264222694,-3.73476465,7.997974688,0.871999946,1.146789062,3.568230882,1.988148394,2.075313237,13.70207451,14.59439048,-2132.890514,-2132.619601,-2132.894061,7.371922008,0.096518836,3.637701586,3.734220422,1.916650092,0.521743642
thio_urea_sq_19,O=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC(C(C)(C)C)=O)=C2)CCCC1)N[C@@H](C(C)(C)C)C(NCC3=CC=CC=C3)=O,2,0,60.89954376,111.1383743,-0.28749,0.00596,-7.823005386,0.162179944,-3.830412721,7.98518533,0.91870514,1.088488522,3.47897749,2.002352091,2.086207416,13.71627821,14.60528466,-1998.510049,-1998.234267,-1998.516742,7.504414315,0.1821259,3.661144207,3.843270107,2.017227987,0.495729787
thio_urea_sq_2,O=C1C(NC2=CC=CC=C2)=C(N[C@@H]([C@]3([H])[N@](CC4)CC[C@H]4C3)C5=CC=NC6=C5C=C(OC)C=C6)C1=O,2,0,16.18924141,76.18855286,-0.27761,-0.00183,-7.554156754,-0.049796862,-3.801976808,7.504359892,0.963108637,1.038304467,3.747826122,1.822119749,1.976605054,13.53604586,14.4956823,-1528.525323,-1528.255614,-1528.53624,7.339159483,0.297066854,3.521046314,3.818113168,2.070121615,0.483063407
thio_urea_sq_20,O=C(N[C@H]1[C@H](/N=C/C2=C(O)C(C(C)(C)C)=CC(OC(C(C)(C)C)=O)=C2)CCCC1)N[C@@H](C(C)(C)C)C(N(C)C)=O,2,0,58.37626266,108.6133652,-0.28718,0.00714,-7.814569852,0.194289396,-3.810140228,8.008859248,0.906319371,1.103363816,3.487413024,1.971038288,2.060946181,13.6849644,14.58002343,-1806.758967,-1806.482105,-1806.762615,7.533802627,0.099267187,3.71726772,3.816534907,1.959226479,0.510405515
thio_urea_sq_21,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@H]2[C@H](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)CCCC2,2,0,1.349796057,49.53409195,-0.29511,-0.0265,-8.030356254,-0.7211021,-4.375729177,7.309254154,1.30977836,0.763487954,3.271626622,1.827737982,2.983130963,13.5416641,15.50220821,-3140.485626,-3140.193641,-3140.51917,7.945320629,0.912779202,3.516270714,4.429049915,2.7893875,0.358501642
thio_urea_sq_22,S=C(N[C@H]1[C@H](N)CCCC1)N[C@@H](C(C)(C)C)C(N(C)CC2=CC=CC=C2)=O,2,0,50.43266296,76.907547,-0.28208,0.04273,-7.675791712,1.162743122,-3.256524295,8.838534834,0.59992695,1.666869609,3.626191164,1.800899937,3.349555361,13.51482605,15.86863261,-1513.258964,-1512.97832,-1513.219257,7.636716142,-1.08048306,4.358599601,3.278116541,1.232740908,0.811200467
thio_urea_sq_23,S=C(N[C@H]1[C@H](N(CCC)CCC)CCCC1)N[C@@H](C(C)(C)C)C(NC)=O,2,0,55.0955925,86.42356873,-0.28417,0.05628,-7.732663538,1.531457592,-3.100602973,9.26412113,0.518869446,1.927267076,3.569319338,1.847413161,2.424245289,13.56133928,14.94332253,-1478.778652,-1478.50277,-1478.733663,7.507135455,-1.224213675,4.365674565,3.14146089,1.130269375,0.884744842
thio_urea_sq_24,S=C(N[C@H]1[C@H](N2C(C)=CC=C2C3=CC=CC=C3)CCCC1)N[C@@H](C(C)(C)C)C(N(CC(C)C)CC(C)C)=O,2,0,63.77187729,111.6633224,-0.26473,0.04405,-7.203673922,1.19866217,-3.002505876,8.402336092,0.536460422,1.864070411,4.098308954,1.953241451,2.217559459,13.66716757,14.7366367,-1942.104964,-1941.849717,-1942.069421,6.945628216,-0.96717479,3.956401503,2.989226713,1.129242865,0.885549097
thio_urea_sq_25,S=C(N[C@H]1[C@H](NC(C)=O)CCCC1)N[C@@H](C(C)(C)C)C(N(C)C)=O,2,0,50.06637192,40.87642288,-0.29144,0.05649,-7.930490416,1.537171986,-3.196659215,9.467662402,0.539659617,1.853019881,3.37149246,1.762557252,3.188791188,13.47648337,15.70786843,-1434.886107,-1434.596566,-1434.83979,7.878815967,-1.260350414,4.569583191,3.309232777,1.198251691,0.834549208
thio_urea_sq_26,S=C(N[C@H](C)C1=CC=CC2=C1C=CC=C2)N[C@@H](C3=CC=CC=C3)[C@H](C4=CC=CC=C4)N,2,0,6.079184532,69.94892883,-0.28108,0.00631,-7.648580312,0.171703934,-3.738438189,7.820284246,0.893568549,1.119108323,3.653402564,1.787970324,3.333942972,13.50189644,15.85302022,-1607.651448,-1607.373029,-1607.652365,7.576170777,0.024952854,3.775608962,3.800561815,1.912839791,0.522782935
thio_urea_sq_27,CC[C@H]1C[N@]2[C@@H]([C@@]([H])(C3=CC=NC4=C3C=C(OC)C=C4)NC(NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5)=S)C[C@@H]1CC2,2,0,23.81171608,83.6113205,-0.2916,-0.00463,-7.93484424,-0.125988782,-4.030416511,7.808855458,1.04011768,0.961429672,3.367138636,1.873462329,1.980636304,13.58738844,14.49971355,-2414.845025,-2414.561014,-2414.857987,7.728336925,0.352714167,3.687811379,4.040525546,2.213487216,0.451775819
thio_urea_sq_29,CC[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,2,0,22.3757,80.51574707,-0.28191,-0.00597,-7.671165774,-0.162452058,-3.916808916,7.508713716,1.02157258,0.978882969,3.630817102,1.867111618,2.025992745,13.58103773,14.54506999,-2430.864676,-2430.592401,-2430.87878,7.408983935,0.383789586,3.512597175,3.89638676,2.161054774,0.462736999
thio_urea_sq_3,O=C(N[C@H](CC1=CN=CN1)C(O)=O)[C@@H](C(C)C)N,2,0,42.5973053,-28.23119164,-0.32318,0.04881,-8.794180252,1.328188434,-3.732995909,10.12236869,0.688339799,1.452770857,2.507802624,1.580789649,1.717315538,13.29471576,14.23639278,-874.793509,-874.468519,-874.744213,8.843432886,-1.341413174,5.09242303,3.751009856,1.381471537,0.723865801
thio_urea_sq_30,C=C[C@@H]1[N@@]2C[C@@H]([C@](NC(NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S)([H])C4=C(C=C(OC)C=C5)C5=NC=C4)[N@](C1)CC2,2,0,20.55580521,78.46939087,-0.27415,-0.01154,-7.46000531,-0.314019556,-3.887012433,7.145985754,1.057157555,0.945932794,3.841977566,1.855821021,2.041634311,13.56974714,14.56071156,-2429.600827,-2429.335237,-2429.619888,7.227075726,0.518676495,3.354199615,3.872876111,2.23587906,0.447251382
thio_urea_sq_31,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3N(C)C)C5=CC=CC=C5C=C2,2,0,-35.80685806,76.18712616,-0.28327,-0.01318,-7.708173278,-0.358646252,-4.033409765,7.349527026,1.106764713,0.903534409,3.593809598,1.836420246,2.299436952,13.55034636,14.8185142,-2356.852961,-2356.561609,-2356.876143,7.928095813,0.630814675,3.648640569,4.279455244,2.509665838,0.398459422
thio_urea_sq_32,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC=C3N(CC)CC)C5=CC=CC=C5C=C2,2,0,-3.418639183,98.99468994,-0.28534,-0.01007,-7.764500876,-0.274018798,-4.019259837,7.490482078,1.078331773,0.927358374,3.537482,1.871851558,2.016398069,13.58577767,14.53547531,-2435.490779,-2435.219833,-2435.511824,7.372819984,0.572663913,3.400078036,3.972741949,2.320928877,0.430861975
thio_urea_sq_33,O=C(C(NC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2N(C)C)C4=CC=CC=C4C=C1)=C5NC6=CC=C(Cl)C=C6)C5=O,2,0,-24.74647522,92.83872986,-0.26986,-0.00436,-7.343268404,-0.118641704,-3.730955054,7.2246267,0.963373347,1.038019167,3.958714472,1.818899127,2.09563207,13.53282524,14.61470932,-2008.792964,-2008.536792,-2008.807009,6.970798761,0.382184113,3.294307324,3.676491437,2.051507032,0.487446538
thio_urea_sq_34,S=C(N[C@H](C1=C(C=C(OC)C=C2)C2=NC=C1)[C@]3([H])C[C@H]4[C@H](C=C)C[N@@]3CC4)NC5=CC(C(F)(F)F)=CC(C(F)(F)F)=C5,2,0,21.2390461,82.12478638,-0.29973,-0.01733,-8.156072922,-0.471573562,-4.313823242,7.68449936,1.210818694,0.82588748,3.145909954,1.866124353,2.889131232,13.58005047,15.40820848,-2413.595634,-2413.301236,-2413.622141,8.010981737,0.72129258,3.644844579,4.366137159,2.615084577,0.38239681
thio_urea_sq_35,S=C(N[C@H]1[C@@H](O)CC2=C1C=CC=C2)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,-65.64484406,-46.12073898,-0.30241,0.00587,-8.228999474,0.159730918,-4.034634278,8.388730392,0.970246569,1.030665845,3.072983402,1.660310245,2.942337742,13.37423636,15.46141499,-1876.513674,-1876.213234,-1876.51419,8.175393016,0.014041082,4.080675967,4.094717049,2.054403223,0.486759361
thio_urea_sq_36,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=[C@@]([C@@]3=C(NC(NC4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=S)C=CC5=C3C=CC=C5)C6=CC=CC=C6C=C2,2,0,-45.7959137,96.89471436,-0.298,-0.01902,-8.1089972,-0.517560828,-4.313279014,7.591436372,1.225352815,0.816091486,3.192985676,1.919123722,2.963185427,13.63304984,15.48226267,-3675.180793,-3674.891015,-3675.209494,7.885265069,0.780994391,3.552135339,4.33312973,2.642919183,0.378369496
thio_urea_sq_37,S=C(C1=[NH+]C(C=CC=C2)=C2C=C1)N[C@H]3C(C=CC=C4)=C4C[C@H]3O,2,1,-48.73316956,-17.58300018,-0.41952,-0.17162,-11.41572653,-4.670020468,-8.042873498,6.74570606,4.794740056,0.20856188,-0.113743652,2.180235547,1.599153372,13.89416166,14.11823062,-1317.012496,-1316.599553,-1317.191597,11.23675715,4.873588951,3.181584099,8.055173051,10.19709221,0.098067172
thio_urea_sq_38,S=C(N[C@@H](C(C)C)CC/N=C(N1CCCCC1)/NCC[C@H](C(C)C)NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,66.46346283,111.6833115,-0.29007,-0.01306,-7.893210798,-0.355380884,-4.124295841,7.537829914,1.12829663,0.886291754,3.408772078,2.029271045,2.476891513,13.74319716,14.99596876,-3777.128119,-3776.843567,-3777.142356,7.743058293,0.387408702,3.677824796,4.065233497,2.246725212,0.445092259
thio_urea_sq_39,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)C(N2CCC[C@@H]2C3=CC4=C5C6=C(C=CC5=CC=C4)C=CC=C63)=O,2,0,24.54113197,97.59152222,-0.26776,-0.00971,-7.286124464,-0.264222694,-3.775173579,7.02190177,1.014820202,0.985396228,4.015858412,1.91118902,2.054094256,13.62511514,14.5731715,-2589.414124,-2589.154399,-2589.431662,7.067480865,0.477233533,3.295123666,3.772357199,2.159354288,0.463101403
thio_urea_sq_4,O=C(N[C@H](CC(C)C)C(O)=O)[C@@H](CC1=CN=CN1)N,2,0,43.61333084,-26.57544136,-0.30333,0.04161,-8.254033962,1.132266354,-3.560883804,9.386300316,0.675446823,1.480501448,3.047948914,1.615665684,1.878195715,13.3295918,14.39727296,-914.118659,-913.812009,-914.081786,8.34437581,-1.003365952,4.673870881,3.670504929,1.441268573,0.69383321
thio_urea_sq_40,[NH2+]=C(N[C@H]1[C@@H](N2C(C3=CC=CC=C3)=CC=C2C4=CC=CC=C4)CCCC1)N[C@@H]5CCCC[C@H]5N6C(C7=CC=CC=C7)=CC=C6C8=CC=CC=C8,2,1,66.09928894,123.6148834,-0.36741,-0.07277,-9.997740474,-1.980173578,-5.988957026,8.017566896,2.236813657,0.447064509,1.304242402,2.033702051,2.017366926,13.74762817,14.53644417,-2017.394939,-2017.040863,-2017.476824,9.634903666,2.228205489,3.703349089,5.931554578,4.750205674,0.2105172
thio_urea_sq_41,S=C(NC1=CC=C(N=CC=C2[C@@H](OCC3=CC=CC=C3)[C@H]4[N@](C[C@@H]5C=C)CC[C@H]5C4)C2=C1)NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6,2,0,25.77429581,98.04878998,-0.29532,-0.01008,-8.036070648,-0.274290912,-4.15518078,7.761779736,1.11221446,0.899107174,3.265912228,1.921093559,2.260472201,13.63501967,14.77954945,-2644.641597,-2644.365549,-2644.660266,7.511652547,0.508009627,3.50182146,4.009831087,2.295768863,0.43558392
thio_urea_sq_42,C=C[C@H]1C[N@]2[C@H]([C@@H](NC(NS(C3=CC=C(C)C=C3)(=O)=O)=O)C4=C(C=C(OC)C=C5)C5=NC=C4)C[C@@H]1CC2,2,0,29.74422836,90.89386749,-0.28949,0.00407,-7.877428186,0.110750398,-3.883338894,7.988178584,0.943914862,1.059417582,3.42455469,1.858468094,2.338630779,13.57239421,14.85770802,-2004.412004,-2004.119708,-2004.415624,7.953783374,0.098505268,3.927639053,4.026144321,2.063560052,0.484599418
thio_urea_sq_43,C=C[C@H]1C[N@](CC[C@H]1C2)[C@@H]2[C@H](C3=C(C=C(OC)C=C4)C4=NC=C3)NC(C5=O)=C(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)C5=O,2,0,22.8365612,96.87051392,-0.29497,-0.01525,-8.026546658,-0.41497385,-4.220760254,7.611572808,1.170245465,0.854521577,3.275436218,1.884985911,1.982978839,13.59891203,14.50205608,-2280.142752,-2279.858433,-2280.166736,7.736718036,0.652638218,3.542039909,4.194678127,2.483784068,0.402611488
thio_urea_sq_44,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H]2CCCC[C@H]2P(C3=CC=CC=C3)C4=CC=CC=C4,2,0,4.008420467,69.85939789,-0.29823,-0.0059,-8.115255822,-0.16054726,-4.137901541,7.954708562,1.076232336,0.929167398,3.186727054,1.821104827,2.235558023,13.53503094,14.75463527,-2492.25919,-2491.963001,-2492.27394,8.059717354,0.40136815,3.829174602,4.230542752,2.336990845,0.427900692
thio_urea_sq_45,O=C(N(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)CC2=CC=CC=C2)NC[C@@H]3CCCN3,2,0,36.17454147,20.70599174,-0.31734,0.00013,-8.635265676,0.003537482,-4.315864097,8.638803158,1.078082378,0.927572902,2.6667172,1.75325523,1.86237458,13.46718134,14.38145183,-1651.623491,-1651.310019,-1651.630049,8.530011981,0.178452361,4.17577981,4.354232171,2.270155356,0.440498487
thio_urea_sq_46,O=C(C(NC[C@@H]1CCCN1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=O,2,0,-27.95159912,-22.16448402,-0.29784,-0.00844,-8.104643376,-0.229664216,-4.167153796,7.87497916,1.102553442,0.906985514,3.1973395,1.680422274,1.817824072,13.39434839,14.33690132,-1570.749812,-1570.458232,-1570.765179,7.934300012,0.418157584,3.758071214,4.176228798,2.320457221,0.430949552
thio_urea_sq_47,O=S(NC(N[C@H]1[C@H](N(C)C)CCCC1)=O)C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C,2,0,54.56832123,88.66338348,-0.29333,0.01363,-7.981919962,0.370891382,-3.80551429,8.352811344,0.866890105,1.153548753,3.320062914,1.870191986,2.493107382,13.5841181,15.01218463,-1652.247677,-1651.957769,-1652.245676,7.888802551,-0.054450011,3.971626281,3.91717627,1.931736377,0.51766898
thio_urea_sq_48,O=C1C(NC(C)(C)C)=C(N[C@H]2[C@H](N(C)C)CCCC2)C1=O,2,0,47.36442184,34.97516632,-0.27542,0.03832,-7.494563788,1.042740848,-3.22591147,8.537304636,0.609472501,1.640763117,3.807419088,1.695932451,1.899874117,13.40985857,14.41895136,-940.704363,-940.434322,-940.671442,7.348193667,-0.895826499,4.122010083,3.226183584,1.262522447,0.792065125
thio_urea_sq_49,O=C1C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H]3[C@H](N4CCCC4)CCCC3)C1=O,2,0,31.2802372,54.49321365,-0.2968,-0.0125,-8.07634352,-0.3401425,-4.20824301,7.73620102,1.144574009,0.873687496,3.225639356,1.784160406,1.88076589,13.49808652,14.39984314,-1766.121851,-1765.832475,-1766.142766,7.874326086,0.569126431,3.652599828,4.221726259,2.439765297,0.409875491
thio_urea_sq_5,O=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@@H]([C@]3([H])[N@](C[C@]4([H])C=C)CC[C@H]4C3)C5=CC=NC6=C5C=C(OC)C=C6)C1=O,2,0,22.75666237,97.67215729,-0.28237,-0.02015,-7.683683018,-0.54830971,-4.115996364,7.135373308,1.187143639,0.842358049,3.618299858,1.904580203,2.02971291,13.61850632,14.54879016,-2319.463581,-2319.190631,-2319.494561,7.42735163,0.843009172,3.292171229,4.135180401,2.597027275,0.38505564
thio_urea_sq_50,S=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H](CN(C)C)C(C)C)C1=S,2,0,29.22097397,53.68968964,-0.27534,-0.0132,-7.492386876,-0.35919048,-3.925788678,7.133196396,1.080288267,0.925678849,3.809596,1.762010591,2.058909847,13.47593671,14.57798709,-2335.818614,-2335.550873,-2335.839576,7.285607447,0.570405367,3.35760104,3.928006407,2.297657487,0.435225879
thio_urea_sq_51,O=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)C)C1=O,2,0,43.31357574,42.58135223,-0.27675,0.02911,-7.53075495,0.792123854,-3.369315548,8.322878804,0.681992825,1.466291085,3.771227926,1.702155926,1.91974196,13.41608204,14.43881921,-1015.693917,-1015.423284,-1015.668036,7.364302816,-0.704258243,4.03428053,3.330022286,1.374352669,0.727615278
thio_urea_sq_52,S=C1C(NCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=S,2,0,30.99618912,54.31086349,-0.2731,-0.02057,-7.43143334,-0.559738498,-3.995585919,6.871694842,1.161628041,0.860860761,3.870549536,1.792485376,2.105797156,13.50641149,14.6248744,-2375.141876,-2374.877029,-2375.170612,7.206857656,0.78194679,3.212455433,3.994402223,2.483341708,0.402683206
thio_urea_sq_53,O=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=O,2,0,44.45153809,44.02466583,-0.28126,0.03246,-7.653478364,0.883282044,-3.38509816,8.536760408,0.671149769,1.489980398,3.648504512,1.724366073,1.904927429,13.43829219,14.42400468,-1055.006232,-1054.731773,-1054.978039,7.468413633,-0.767171,4.117792316,3.350621316,1.363189586,0.733573679
thio_urea_sq_54,S=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)(C)C)C1=S,2,0,44.32375717,43.95523834,-0.2708,-0.00583,-7.36884712,-0.158642462,-3.763744791,7.210204658,0.982342078,1.017975329,3.933135756,1.73387232,2.062604684,13.44779844,14.58168193,-1700.930445,-1700.667323,-1700.945364,7.159917991,0.405966877,3.376975557,3.782942434,2.118856535,0.47195267
thio_urea_sq_55,S=C1C(NCC2=CC=CC=C2)=C(N[C@H](CN(C)C)C(C)C)C1=S,2,0,43.26496506,42.50370789,-0.26912,-0.00509,-7.323131968,-0.138506026,-3.730818997,7.184625942,0.968666323,1.032347235,3.978850908,1.707620221,2.071196956,13.42154634,14.5902742,-1661.614314,-1661.35228,-1661.627751,7.130311988,0.365639582,3.382336203,3.747975785,2.076570991,0.481563117
thio_urea_sq_56,S=C(N[C@@H](C(C)C)CN(C)C)NCCC1=CC=CC=C1,2,0,48.64518356,3.473092079,-0.28364,0.0561,-7.718241496,1.52655954,-3.095840978,9.244801036,0.518357903,1.929169004,3.58374138,1.686379811,3.410633426,13.40030593,15.92971067,-1188.473739,-1188.191064,-1188.419272,7.691982495,-1.482123324,4.587052909,3.104929586,1.050847671,0.95161271
thio_urea_sq_57,S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC2CCCCC2,2,0,50.14064026,38.25876236,-0.27765,0.06808,-7.55524521,1.852552112,-2.851346549,9.407797322,0.432097805,2.314290859,3.746737666,1.714983238,2.927463827,13.42890935,15.44654107,-1151.594418,-1151.317991,-1151.534788,7.521965668,-1.622615782,4.572290725,2.949674943,0.951446747,1.051030973
thio_urea_sq_58,S=C(C(NCC1=[C@@]([C@@]2=C(C=CC=C3)C3=CC=C2C)C4=CC=CC=C4C=C1)=C5N[C@@H](C6=C(C=C(OC)C=C7)C7=NC=C6)[C@H]8[N@@](CC9)C[C@H](CC)[C@@H]9C8)C5=S,2,0,46.57932663,121.9530869,-0.26893,-0.00812,-7.317961802,-0.220956568,-3.769459185,7.097005234,1.001043544,0.998957544,3.984021074,2.005307694,2.225543202,13.71923381,14.74462045,-2870.057045,-2869.801534,-2870.079849,6.952812025,0.620528765,3.16614163,3.786670395,2.26440797,0.441616534
thio_urea_sq_59,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CNC4=C(N[C@H]5[C@H](N6CCCCC6)CCCC5)C(C4=O)=O)=CC7=CC=CC=C73,2,0,39.20636368,111.8027496,-0.27512,0.00825,-7.486400368,0.22449405,-3.630953159,7.710894418,0.854882724,1.169751093,3.815582508,1.920129896,2.045416303,13.63405601,14.56449355,-1859.35687,-1859.091786,-1859.356161,7.213306757,-0.019292882,3.61629982,3.597006937,1.788908491,0.559000086
thio_urea_sq_6,S=C1C(NC2=CC(Cl)=CC(Cl)=C2)=C(N[C@@H]([C@]3([H])[N@](C[C@]4([H])C=C)CC[C@H]4C3)C5=C(C=CC=C6)C6=NC=C5)C1=S,2,0,12.67410278,94.3953476,-0.28417,-0.02939,-7.732663538,-0.799743046,-4.266203292,6.932920492,1.312613533,0.761838862,3.569319338,1.83913164,2.024728738,13.55305775,14.54380598,-3056.542416,-3056.269201,-3056.583852,7.434562651,1.12753157,3.15351554,4.281047111,2.905862382,0.34413192
thio_urea_sq_60,OC1=CC=C2C(C=CC=C2)=[C@]1[C@]3=C(O)C(CNC4=C(N[C@@H](C5=C(C=C(OC)C=C6)C6=NC=C5)[C@H]7[N@@](CC8)C[C@H](CC)[C@@H]8C7)C(C4=O)=O)=CC9=CC=CC=C93,2,0,48.68688202,122.3464279,-0.26491,-0.00633,-7.208571974,-0.172248162,-3.690410068,7.036323812,0.967772862,1.033300312,4.093410902,1.998423957,2.139865029,13.71235007,14.65894227,-2335.301387,-2335.049429,-2335.3187,6.856129921,0.471110968,3.192509477,3.663620445,2.102126064,0.475708863
thio_urea_sq_61,C[C@H](C1=CC=CC=C1)NC2=C(NC[C@H]3NCCC3)C(C2=S)=S,2,0,40.32805634,6.22650671,-0.27048,-0.00545,-7.360139472,-0.14830213,-3.754220801,7.211837342,0.977155554,1.023378516,3.941843404,1.669715526,2.036975324,13.38364164,14.55605257,-1621.095364,-1620.831565,-1621.109081,7.178340109,0.373258774,3.402540667,3.775799441,2.095002355,0.477326432
thio_urea_sq_62,S=C1C(NC2=CC=C(C(F)(F)F)C=C2)=C(NC3=CC=C(C(F)(F)F)C=C3)C1=O,2,0,-72.36506653,-64.59989929,-0.29346,-0.03531,-7.985457444,-0.960834534,-4.473145989,7.02462291,1.424207057,0.702145096,3.316525432,1.653704124,1.847633443,13.36763024,14.36671069,-1874.044565,-1873.758,-1874.086667,7.797834841,1.145654363,3.326090239,4.471744602,3.006006805,0.332667244
thio_urea_sq_63,CN(C)C1=CC(NC2=CC=C(C3=C(C)C(/C([C@H](C)C4)=C([C@H](C)C5)/C6=C5C(C)=CC(C7=CC=C(NC(NC8=CC(C(F)(F)F)=CC(C(F)(F)F)=C8)=S)C=C7)=C6C)=C4C(C)=C3)C=C2)=NC=C1,2,0,43.64335251,130.3132324,-0.25714,-0.01226,-6.997139396,-0.333611764,-3.66537558,6.663527632,1.008098029,0.991967022,4.30484348,2.069619461,2.152834842,13.78354558,14.67191209,-3282.297358,-3282.053767,-3282.317841,6.628452137,0.557371106,3.035540516,3.592911622,2.126312243,0.470297814
thio_urea_sq_64,CC1=C(NC2=CC(N(C)C)=CC=N2)C=C(C)C3=C1/C([C@H](C)C3)=C([C@H](C)C4)/C5=C4C(C)=CC(NC(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=S)=C5C,2,0,42.73089218,124.6952667,-0.25692,-0.00964,-6.991152888,-0.262317896,-3.626735392,6.728834992,0.977376442,1.023147231,4.310829988,1.985822922,2.116798949,13.69974904,14.63587619,-2820.191295,-2819.946272,-2820.202094,6.667418862,0.293855909,3.186781477,3.480637386,1.900795002,0.526095659
thio_urea_sq_65,CC1=C(NC(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=S)C=C(C)C3=C1/C([C@H](C)C3)=C([C@H](C)C4)/C5=C4C(C)=CC(NC(NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)=S)=C5C,2,0,42.6770134,124.422226,-0.26903,-0.01241,-7.320682942,-0.337693474,-3.829188208,6.982989468,1.049885754,0.952484588,3.981299934,2.001232115,2.080012487,13.71515823,14.59908973,-3836.043991,-3835.789805,-3836.061819,6.91675692,0.485124839,3.21581604,3.70094088,2.129624833,0.469566275
thio_urea_sq_66,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC=CC(/N=N/C3=CC=CC([N+]([O-])=O)=C3)=C2,2,0,-70.92920685,-29.4132328,-0.31171,-0.06102,-8.482065494,-1.660439628,-5.071252561,6.821625866,1.885005352,0.530502472,2.819917382,1.761380685,2.302021338,13.4753068,14.82109858,-2229.565835,-2229.259362,-2229.636083,8.339559392,1.911546427,3.214006483,5.12555291,4.087000567,0.244678214
thio_urea_sq_67,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC=CC=C2/N=N/C3=CC=CC=C3C(OCC)=O,2,0,-62.74919891,-5.810374737,-0.30044,-0.04992,-8.175393016,-1.358393088,-4.766893052,6.816999928,1.666661993,0.600001683,3.12658986,1.802770739,2.101850106,13.51669685,14.62092735,-2292.258358,-2291.967549,-2292.319976,7.913320023,1.676712045,3.118303989,4.795016034,3.68664807,0.271249108
thio_urea_sq_68,O=C1C(N[C@@H](C2=C(C=C(OC)C=C3)C3=NC=C2)[C@@H]4[N@@](CC5)C[C@H](CC)[C@@H]5C4)=C(NCC6=CC(C7=CC=C(C8=NC(/C=N/NC(C9=CC=C([N+]([O-])=O)C=C9)=O)=CC=C8)C=C7)=C(OCCCCCCCCCC)C=C6)C1=O,2,0,70.75914764,131.2352142,-0.2769,-0.04563,-7.53483666,-1.241656182,-4.388246421,6.293180478,1.529966185,0.653609217,3.767146216,2.163744367,2.205198283,13.87767048,14.72427553,-3290.734615,-3290.468216,-3290.78049,7.249089749,1.248322975,3.000383387,4.248706362,3.008199856,0.332424722
thio_urea_sq_69,O=C1C(NCC2=CC=C(OCCCCCCCCCC)C(C3=CC=C(C4=CC=C[N]5=C4C=NN([H]5)C(C6=CC=CC([N+]([O-])=O)=C6)=O)C=C3)=C2)=C(N[C@@H]([C@@H]7C[C@H]8CC[N@@]7CC8)C9=CC=NC%10=C9C=C(OC)C=C%10)C1=O,2,0,70.82361603,130.792984,-0.2778,-0.03963,-7.55932692,-1.078387782,-4.318857351,6.480939138,1.439029778,0.694912652,3.742655956,2.147154851,2.222005796,13.86108097,14.74108304,-3212.10306,-3211.835889,-3212.132191,7.270096949,0.792695293,3.238700828,4.031396121,2.509054641,0.398556486
thio_urea_sq_7,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,2,0,-72.64287567,-102.018425,-0.3224,-0.02614,-8.77295536,-0.711305996,-4.742130678,8.061649364,1.394739609,0.71697971,2.529027516,1.666357383,2.349971801,13.3802835,14.86904905,-2358.739063,-2358.420298,-2358.771298,8.674041921,0.877159479,3.898441221,4.7756007,2.925061679,0.341873133
thio_urea_sq_70,S=C(NC1=C(C)C(/C([C@H](C)CS2)=C3C4=CC(N(C)C)=CC=C4C5=C/3C=CC=C5)=C2C(C)=C1)NC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6,2,0,-9.849085808,101.3497543,-0.26252,-0.0117,-7.143536728,-0.31837338,-3.730955054,6.825163348,1.01975769,0.980625113,4.158446148,1.912713232,2.082255017,13.62663935,14.60133226,-2950.393704,-2950.142498,-2950.420524,6.835666948,0.729809748,3.0529286,3.782738348,2.343505414,0.426711197
thio_urea_sq_71,NC(N1CC2=[C@@]([C@@]3=C(C=CC=C4)C4=CC(C5=CC=C(C6=CC(C(C)(C)C)=CC(C(C)(C)C)=C6)C=C5)=C3C1)C7=CC=CC=C7C=C2C8=CC=C(C9=CC(C(C)(C)C)=CC(C(C)(C)C)=C9)C=C8)=[NH2+],2,1,76.50094604,131.4289246,-0.37086,-0.08909,-10.0916198,-2.424263626,-6.257941715,7.667356178,2.553803006,0.391572881,1.210363072,2.165673135,2.142781364,13.87959925,14.66185861,-2605.912331,-2605.548685,-2606.014208,9.895316764,2.772215798,3.561550483,6.333766281,5.631900416,0.177559958
thio_urea_sq_72,CN(C)[C@@H]1CCCC[C@H]1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F,2,0,40.42515182,17.6189537,-0.29832,0.00896,-8.117704848,0.243814144,-3.936945352,8.361518992,0.926837499,1.078937787,3.184278028,1.712136842,2.982311629,13.42606296,15.50138887,-1822.157567,-1821.862301,-1822.153781,8.034601232,-0.103022361,4.068811797,3.965789436,1.932687801,0.517414142
thio_urea_sq_73,CN(C)[C@@H]1CCCC[C@H]1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,2,0,39.61446762,19.65935326,-0.28985,-0.00364,-7.88722429,-0.099049496,-3.993136893,7.788174794,1.02367645,0.976871159,3.414758586,1.75092148,1.880927325,13.4648476,14.40000457,-1688.694327,-1688.411937,-1688.70337,7.684227246,0.24607269,3.719077278,3.965149968,2.113752027,0.473092391
thio_urea_sq_74,O=C1C(C(N[C@@H]2CCCC[C@H]2N(C(C)C)C(C)C)=C1NC3=CC=C(C(F)(F)F)C=C3)=O,2,0,48.39813232,77.27422333,-0.28151,0.00342,-7.660281214,0.093062988,-3.783609113,7.753344202,0.923195046,1.08319472,3.641701662,1.808863597,1.921795677,13.52278971,14.44087292,-1508.866399,-1508.593285,-1508.869805,7.4318143,0.092682028,3.669566136,3.762248164,1.928635529,0.518501285
thio_urea_sq_75,CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1\N=C\c2cc(OC(=O)C(C)(C)C)cc(c2O)C(C)(C)C)C(C)(C)C,2,0,58.95620728,109.0907288,-0.28408,0.02551,-7.730214512,0.694162814,-3.518025849,8.424377326,0.734565025,1.361349869,3.571768364,1.965675046,3.404322312,13.67960116,15.92339956,-2129.700762,-2129.421295,-2129.687185,7.604688324,-0.369449178,3.987068751,3.617619573,1.64120212,0.609309474
thio_urea_sq_76,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]2CCCC[C@H]2\N=C\c3cc(cc(c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C,2,0,62.6113205,112.3126221,-0.28238,0.02995,-7.683955132,0.81498143,-3.434486851,8.498936562,0.693951522,1.441022849,3.618027744,1.996862791,2.088904209,13.71078891,14.60798146,-2172.176642,-2171.90407,-2172.159307,7.417065721,-0.471709619,3.94438767,3.472678051,1.52869011,0.654154817
thio_urea_sq_77,CCCN(CCC)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)NC(C)C)C(C)(C)C,2,0,58.01794815,92.72052002,-0.28208,0.05681,-7.675791712,1.545879634,-3.064956039,9.221671346,0.509341266,1.963320206,3.626191164,1.867302366,2.74527042,13.58122848,15.26434767,-1557.428926,-1557.158518,-1557.384594,7.358180251,-1.206335785,4.282258018,3.075922233,1.104708958,0.905215797
thio_urea_sq_78,CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n2c(C)ccc2-c3ccccc3)C(C)(C)C,2,0,64.72489929,112.4613876,-0.27304,0.04136,-7.429800656,1.125463504,-3.152168576,8.55526416,0.580704847,1.722045209,3.87218222,1.953921731,2.141953806,13.66784785,14.66103105,-1942.111667,-1941.849737,-1942.079872,7.127482002,-0.865186463,3.996334233,3.131147769,1.226634934,0.815238481
thio_urea_sq_79,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C,2,0,25.19719696,56.1498642,-0.3084,0.00452,-8.39199576,0.122995528,-4.134500116,8.514991288,1.003764457,0.996249661,2.909987116,1.799634104,2.704721428,13.51356022,15.22379867,-2128.462561,-2128.160306,-2128.465348,8.224781707,0.075838172,4.074471768,4.15030994,2.113779844,0.473086165
thio_urea_sq_8,O=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2,2,0,-72.08773041,-101.2871017,-0.33047,-0.00458,-8.992551358,-0.124628212,-4.558589785,8.867923146,1.171680251,0.853475169,2.309431518,1.647399451,1.73676054,13.36132557,14.25583779,-2035.793009,-2035.467005,-2035.795909,8.871025246,0.07891306,4.396056093,4.474969153,2.277649386,0.439049138
thio_urea_sq_80,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]2CCCC[C@H]2N)C(C)(C)C,2,0,50.24113083,75.41040039,-0.28288,0.04564,-7.697560832,1.241928296,-3.227816268,8.939489128,0.582740116,1.716030822,3.604422044,1.798117905,3.421752925,13.51204402,15.94083017,-1513.265505,-1512.985173,-1513.223866,7.628226185,-1.133055485,4.380640835,3.24758535,1.203797687,0.830704371
thio_urea_sq_81,B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,2,0,-18.81324768,36.82310867,-0.31094,0.0054,-8.461112716,0.14694156,-4.157085578,8.608054276,1.003790168,0.996224143,2.84087016,1.765897038,1.8625569,13.47982315,14.38163415,-1772.316323,-1772.011633,-1772.316857,8.291041466,0.014530888,4.138255289,4.152786177,2.083684044,0.47991921
thio_urea_sq_82,B(C1=CC=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(F)F,2,0,-68.6437149,-102.8146896,-0.31962,-0.00805,-8.697307668,-0.21905177,-4.458179719,8.478255898,1.172137681,0.853142098,2.604675208,1.617044731,1.714420674,13.33097085,14.23349792,-1585.708911,-1585.392621,-1585.721522,8.606693706,0.343162965,4.13176537,4.474928336,2.423296317,0.412661049
thio_urea_sq_83,CC(C)(C)S(=O)N[C@@H]1CCCC[C@H]1NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F,2,0,27.2733593,53.12693787,-0.31485,0.01377,-8.56750929,0.374700978,-4.096404156,8.942210268,0.938276249,1.065784199,2.734473586,1.777605386,1.890256576,13.4915315,14.40933382,-2051.287806,-2050.980767,-2051.279848,8.354961045,-0.216548321,4.285754683,4.069206362,1.931799839,0.517651974
thio_urea_sq_84,FC(F)(F)c1ccc(NC2=C(N[C@@H]3CCCC[C@H]3N3CCCCC3)C(=O)C2=O)cc1,2,0,28.44059944,57.05724335,-0.28246,0.00391,-7.686132044,0.106396574,-3.789867735,7.792528618,0.921594142,1.085076342,3.615850832,1.773829206,1.926091442,13.48775532,14.44516869,-1468.347696,-1468.072783,-1468.349589,7.480767608,0.05151118,3.714628214,3.766139394,1.909182443,0.52378441
thio_urea_sq_85,S=C1C(C(N[C@@H]2CCCC[C@H]2N(C)C)=C1NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)=S,2,0,39.65279388,18.85978127,-0.27524,-0.02662,-7.489665736,-0.724367468,-4.107016602,6.765298268,1.246625404,0.802165588,3.81231714,1.76033613,2.072290822,13.47426224,14.59136807,-2334.610147,-2334.343098,-2334.646407,7.266777159,0.986685364,3.140045897,4.126731261,2.711729615,0.368768329
thio_urea_sq_86,CC[C@H]1CN2CCC1CC2[C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccnc5ccc(OC)cc45,2,0,22.95482254,82.28674316,-0.28896,-0.00021,-7.863006144,-0.005714394,-3.934360269,7.85729175,0.985020744,1.015207047,3.438976732,1.872002618,1.977909863,13.58592873,14.49698711,-2414.838662,-2414.557395,-2414.847221,7.653668844,0.232902373,3.710383236,3.943285608,2.095403682,0.477235011
thio_urea_sq_87,COc1ccc2nccc([C@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1,2,0,20.05618095,80.11553192,-0.29006,-0.00137,-7.892938684,-0.037279618,-3.965109151,7.855659066,1.000685649,0.999314821,3.409044192,1.860589538,1.968267154,13.57451565,14.4873444,-2413.598573,-2413.31632,-2413.608376,7.680499284,0.266753354,3.706872965,3.973626319,2.129787866,0.46953033
thio_urea_sq_88,COc1ccc2nccc([C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1,2,0,20.55971336,81.29284668,-0.29163,-0.0034,-7.935660582,-0.09251876,-4.014089671,7.843141822,1.02719779,0.973522344,3.366322294,1.861393997,1.966483306,13.57532011,14.48556055,-2413.594344,-2413.31048,-2413.606399,7.72433685,0.328033427,3.698151711,4.026185138,2.191657892,0.456275591
thio_urea_sq_89,N1(CCCC1)/C(NC2CCCCC2)=N\C3CCCCC3,2,0,51.93428421,41.56676865,-0.28394,0.08583,-7.726404916,2.335554462,-2.695425227,10.06195938,0.361028945,2.769861016,3.57557796,1.736929773,2.146367864,13.45085589,14.66544511,-830.805512,-830.532193,-830.727912,7.437392637,-2.11160464,4.774498638,2.662893998,0.742591525,1.346635353
thio_urea_sq_9,O=C(C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)=C2NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C2=O,2,0,-74.53431702,-63.14443207,-0.31131,-0.02494,-8.471180934,-0.678652316,-4.574916625,7.792528618,1.342944194,0.74463258,2.830801942,1.693044221,1.781628412,13.40697034,14.30070566,-2225.289382,-2224.985154,-2225.319409,8.278469799,0.817076708,3.730696546,4.547773254,2.771900812,0.36076327
thio_urea_sq_90,C1(NC2CCCCC2)=NCCS1,2,0,48.73607254,-76.97506714,-0.29471,0.07922,-8.019471694,2.155687108,-2.931892293,10.1751588,0.422400897,2.367419213,3.282511182,1.470879944,2.038209434,13.18480606,14.55728668,-860.337445,-860.043632,-860.258814,7.995063068,-2.139659593,5.067361331,2.927701737,0.845749583,1.182383084
thio_urea_sq_91,O=C(C1=CC2=C(C=CC=C2)N1)NC3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3,2,0,-69.1654892,-99.52008057,-0.30567,-0.01406,-8.317708638,-0.382592284,-4.350150461,7.935116354,1.192409045,0.838638388,2.984274238,1.60947011,1.738320374,13.32339623,14.25739762,-1437.793424,-1437.490713,-1437.81236,8.237190105,0.51527507,3.860957518,4.376232588,2.480137579,0.403203439
thio_urea_sq_92,N[C@@H]1[C@@H](NC(NC[C@@]2(C)C(CCC3=CC(C(C)C)=CC=C34)[C@]4(C)CCC2)=S)CCCC1,2,0,58.2349205,104.0743256,-0.2798,0.05597,-7.61374972,1.523022058,-3.045363831,9.136771778,0.507522848,1.970354644,3.688233156,1.879305813,3.39815496,13.59323193,15.91723221,-1617.362449,-1617.085621,-1617.315606,7.532877439,-1.27466361,4.403770525,3.129106914,1.111696219,0.899526312
thio_urea_sq_93,S=C(N[C@@H]1CCCC[C@H]1N)N[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)C2,2,0,54.98582458,56.95870972,-0.28608,0.05344,-7.784637312,1.454177216,-3.165230048,9.238814528,0.542205995,1.844317489,3.517345564,1.850540002,3.365507576,13.56446612,15.88458482,-2023.901749,-2023.618408,-2023.858433,7.710105287,-1.178689002,4.444397145,3.265708143,1.199808357,0.83346644
thio_urea_sq_94,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)C(N2[C@@H](C3=CC=CC=C3)CCC2)=O,2,0,26.14893341,57.57239532,-0.30751,0.00438,-8.367777614,0.119185932,-4.124295841,8.486963546,1.002114366,0.997890095,2.934205262,1.825590932,2.734656046,13.53951705,15.25373329,-2205.894826,-2205.593724,-2205.899038,8.193406963,0.114614417,4.039396273,4.15401069,2.135938596,0.468178253
thio_urea_sq_95,C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N,2,0,-46.17520142,18.62207603,-0.30426,0.00499,-8.279340564,0.135784886,-4.071777839,8.41512545,0.985093738,1.015131821,3.022642312,1.746903674,2.853785508,13.46082979,15.37286275,-2049.57332,-2049.274017,-2049.575324,8.144453654,0.054531646,4.044961004,4.09949265,2.077379729,0.481375642
thio_urea_sq_96,S=C(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N[C@@H](C(C)(C)C)CN2CCCCC2,2,0,45.2210083,46.11651993,-0.29698,0.00754,-8.081241572,0.205173956,-3.938033808,8.286415528,0.935755045,1.06865574,3.220741304,1.782881595,2.952735614,13.49680771,15.47181286,-1940.100761,-1939.80976,-1940.100829,7.918544611,0.001850375,3.958347118,3.960197493,1.981024367,0.504789349
thio_urea_sq_97,S=C(N[C@@H](C1=CC=CC=C1)[C@@H](NOS(=O)(C)=O)C2=CC=CC=C2)N[C@@H](C3=CC=NC4=C3C=C(OC)C=C4)C5[N@](C[C@H]6C=C)CC[C@H]6C5,2,0,39.05858231,111.1573257,-0.28937,0.00639,-7.874162818,0.173880846,-3.850140986,8.048043664,0.920943414,1.085843044,3.427820058,1.959795505,3.031891261,13.67372162,15.55096851,-2767.586615,-2767.305015,-2767.589494,7.66273024,0.078341621,3.792194309,3.87053593,1.975247992,0.506265544
thio_urea_sq_98,O=C1C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(NC[C@H]3NCCC3)C1=O,2,0,-27.92925262,-22.17051125,-0.29153,-0.0047,-7.932939442,-0.12789358,-4.030416511,7.805045862,1.040625356,0.960960633,3.369043434,1.67624116,1.832722552,13.39016727,14.3517998,-1570.74777,-1570.462392,-1570.756964,7.765534909,0.250181612,3.757676649,4.00785826,2.137348332,0.467869455
thio_urea_sq_99,O=S(NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=O,2,0,-74.11665344,-62.46317291,-0.34833,-0.0187,-9.478546962,-0.50885318,-4.993700071,8.969693782,1.390072003,0.719387196,1.823435914,1.674244875,1.687668129,13.38817099,14.20674537,-2471.089095,-2470.746553,-2471.113029,9.321047379,0.651277648,4.334884866,4.986162513,2.867644399,0.348718272