raw/ringer/test.csv

sequence,smiles,num_monomers,num_atoms,num_heavy_atoms,totalconfs,uniqueconfs,lowestenergy,poplowestpct,temperature,ensembleenergy,ensembleentropy,ensemblefreeenergy
A.C.C.I,CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O,4,51,25,2045,504,-79.96258,9.224,298.15,0.814,12.971,-3.867
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A.F.Y.V,CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O,4,67,35,1086,253,-104.16313,39.088,298.15,0.561,11.777,-3.511
A.G.G.A,C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O,4,34,18,74,10,-57.63748,51.033,298.15,0.033,5.814,-1.733
A.G.T.G,C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O,4,38,20,95,13,-64.87245,71.489,298.15,0.32,6.106,-1.82
A.I.G.A,CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O,4,46,22,549,23,-70.30755,43.647,298.15,0.348,10.699,-3.19
A.I.Mev.N,CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O,4,62,29,2654,321,-92.63507,12.668,298.15,0.232,13.078,-3.899
A.MeS.MeS.I,CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O,4,57,27,2478,313,-87.92851,25.364,298.15,0.422,12.739,-3.798
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C.C.P.L,CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O,4,55,27,2032,813,-85.29008,19.437,298.15,1.246,11.289,-3.366
C.C.S.G,O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N1,4,40,22,440,417,-71.35594,7.491,298.15,0.742,7.637,-2.277
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C.L.L.Q,CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O,4,66,31,1617,588,-99.05222,38.2,298.15,0.348,11.43,-3.408
C.MeT.A.Q,C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O,4,55,28,1043,285,-90.44919,88.914,298.15,0.27,7.281,-2.171
C.MeT.G.MeL,CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C,4,57,27,2651,511,-87.11469,26.662,298.15,0.572,11.601,-3.459
C.Meq.S.V,CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O,4,58,29,1941,766,-93.61046,34.467,298.15,0.536,9.756,-2.909
C.N.MeL.C,CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C,4,58,29,3067,1422,-92.78969,5.214,298.15,0.538,13.18,-3.93
C.P.N.Q,NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O,4,56,30,562,556,-95.0396,13.45,298.15,1.109,7.703,-2.297
C.S.N.L,CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O,4,55,28,987,525,-90.44335,27.326,298.15,0.984,9.073,-2.705
C.T.MeV.Q,CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C,4,61,30,783,128,-96.78389,74.061,298.15,0.303,8.616,-2.569
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C.V.l.l,CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O,4,65,29,3423,827,-92.55476,12.742,298.15,0.73,14.226,-4.241
C.V.s.Q,CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O,4,55,28,318,116,-90.45139,82.483,298.15,0.343,5.896,-1.758
C.W.w.Q,NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O,4,76,43,538,527,-125.31471,14.42,298.15,1.002,7.206,-2.148
C.Y.F.MeA,C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C,4,65,35,2529,908,-104.23722,8.868,298.15,0.616,12.926,-3.854
D.C.A.S,C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O,4,45,25,331,196,-81.5768,46.774,298.15,0.913,6.752,-2.013
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E.E.C.A,C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O,4,53,29,158,79,-94.15383,19.478,298.15,0.449,6.938,-2.069
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Mec.L.P.P,CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O,4,61,29,1385,215,-90.53024,18.037,298.15,0.706,12.0,-3.578
Mef.Mew.s.S,CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1,4,72,39,2077,651,-115.95009,30.112,298.15,0.891,11.111,-3.313
Mei.Q.F.I,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C,4,78,37,3275,1168,-113.85583,27.574,298.15,0.317,12.624,-3.764
Mei.W.L.Q,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C,4,82,40,2208,914,-121.60232,52.034,298.15,0.24,11.814,-3.522
Mei.W.Mei.G,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)NCC(=O)N1C,4,75,36,3328,583,-108.76854,29.1,298.15,0.415,14.57,-4.344
Mel.MeN.A.MeN,CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C,4,66,32,3855,428,-102.29236,31.643,298.15,0.491,13.765,-4.104
Mel.MeW.Mel.Mel,CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C,4,93,42,13429,3081,-127.76285,3.836,298.15,0.654,16.861,-5.027
Men.Q.MeQ.MeL,CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C,4,76,37,3682,609,-118.28706,66.774,298.15,0.286,12.23,-3.646
Men.T.Y.Mec,C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O,4,66,35,1122,220,-109.4173,42.194,298.15,0.499,11.13,-3.318
Meq.A.A.Q,C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O,4,57,29,891,216,-92.80071,45.25,298.15,0.418,9.207,-2.745
Meq.MeL.V.T,CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C,4,72,33,3814,964,-106.19862,44.921,298.15,0.284,12.991,-3.873
Meq.W.MeL.Y,CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C,4,87,45,7967,3752,-134.23127,13.548,298.15,0.662,13.75,-4.1
Mes.C.Y.i,CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O,4,65,33,2748,1139,-102.91227,14.078,298.15,0.852,12.697,-3.786
Mes.P.l.Mes,CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O,4,61,29,3972,771,-93.25021,20.667,298.15,0.81,13.617,-4.06
Met.G.V.G,CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O,4,47,23,584,38,-74.36969,79.093,298.15,0.316,9.689,-2.889
Met.G.V.Y,CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O,4,61,31,1962,602,-96.50098,19.754,298.15,0.488,12.08,-3.602
Met.S.Q.Met,C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C,4,62,31,2192,582,-101.66093,58.952,298.15,0.582,10.175,-3.034
Met.Y.Met.C,C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C,4,66,34,3717,925,-106.98242,7.971,298.15,0.535,14.506,-4.325
Met.Y.s.T,C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C,4,63,33,2109,665,-104.63482,17.861,298.15,0.652,12.223,-3.644
Mev.MeC.P.T,CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C,4,61,29,2634,224,-92.44133,22.716,298.15,0.329,13.025,-3.883
Mev.Mec.L.s,CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CO)NC1=O,4,63,29,3048,569,-93.44402,39.931,298.15,0.58,12.632,-3.766
Mev.N.MeQ.Mes,CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N1C,4,67,33,3670,501,-106.35805,14.908,298.15,0.575,13.872,-4.136
Mev.V.T.V,CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O,4,65,29,2156,200,-93.3784,17.327,298.15,0.218,12.937,-3.857
Mew.Mes.S.Mes,CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CO,4,66,35,2152,653,-108.28395,28.354,298.15,0.564,10.864,-3.239
Mew.T.W.MeC,C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,4,79,43,3214,1263,-126.04942,8.638,298.15,0.638,12.74,-3.798
Mew.T.f.f,C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O,4,81,44,2070,619,-126.77914,19.98,298.15,0.606,12.172,-3.629
Mew.V.I.MeF,CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O,4,85,42,4389,947,-123.65886,61.409,298.15,0.476,13.676,-4.078
Mew.W.F.W,CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12,4,95,54,4218,2891,-149.9198,5.224,298.15,1.123,13.185,-3.931
Mew.W.P.MeW,CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12,4,92,51,2581,1100,-143.52331,12.673,298.15,1.092,12.127,-3.616
Mey.G.Mey.I,CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O,4,74,38,3042,296,-114.56848,11.397,298.15,0.329,14.502,-4.324
Mey.G.W.W,CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1,4,79,45,2542,1522,-128.19515,8.657,298.15,1.293,12.719,-3.792
Mey.I.C.MeF,CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O,4,77,39,4565,1402,-116.90348,18.499,298.15,0.812,13.879,-4.138
Mey.I.Y.N,CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,4,78,41,3950,1468,-124.23139,15.717,298.15,0.588,13.016,-3.881
Mey.Q.l.N,CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O,4,74,38,4956,2573,-118.09727,13.565,298.15,0.934,13.236,-3.946
Mey.V.L.S,CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O,4,70,34,3776,1002,-106.00222,18.639,298.15,0.407,13.43,-4.004
N.C.Mec.Mec,CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS,4,53,28,2116,785,-89.70089,12.795,298.15,1.001,11.805,-3.52
N.G.MeA.C,C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C,4,45,24,325,105,-76.87821,70.148,298.15,0.209,5.769,-1.72
N.L.V.Y,CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O,4,70,35,3715,1420,-108.43374,7.242,298.15,0.574,13.51,-4.028
N.MeF.y.MeF,CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1,4,81,44,2885,698,-128.70968,26.013,298.15,0.661,11.772,-3.51
N.MeS.MeC.T,C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O,4,56,29,1518,382,-94.5098,37.541,298.15,0.877,10.831,-3.229
N.P.A.MeV,CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C,4,57,28,979,58,-88.4633,67.828,298.15,0.28,9.594,-2.86
N.P.F.t,C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O,4,62,33,1045,439,-101.08093,13.249,298.15,0.886,10.543,-3.143
N.P.N.N,NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O,4,56,31,52,52,-98.29252,51.767,298.15,0.569,3.216,-0.959
N.P.Q.G,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O,4,52,28,112,112,-88.623,34.751,298.15,0.648,4.272,-1.274
N.Q.I.MeS,CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O,4,64,32,2100,978,-103.19164,15.051,298.15,0.594,10.691,-3.188
N.Q.Mel.V,CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C,4,69,33,2561,619,-105.46867,67.981,298.15,0.362,11.09,-3.306
N.V.Mew.Met,CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O,4,74,38,3361,738,-116.16392,67.162,298.15,0.417,11.293,-3.367
N.V.Q.Y,CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O,4,68,36,2568,1481,-111.76249,14.837,298.15,0.911,11.419,-3.405
N.Y.Q.Mes,CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO,4,66,36,695,377,-112.66173,37.371,298.15,0.672,7.767,-2.316
N.q.T.S,C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O,4,56,30,228,120,-97.76533,32.615,298.15,0.339,5.546,-1.654
N.t.C.n,C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O,4,53,29,679,411,-93.78008,34.172,298.15,0.927,7.423,-2.213
P.A.P.N,C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O,4,52,27,148,57,-84.29089,63.373,298.15,0.566,4.987,-1.487
P.A.S.S,C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,4,46,24,330,174,-77.42235,12.182,298.15,0.585,8.328,-2.483
P.C.Y.L,CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O,4,65,33,1950,747,-101.00817,15.618,298.15,0.603,10.804,-3.221
P.I.L.Y,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O,4,73,35,3347,1086,-107.26114,22.169,298.15,0.763,13.416,-4.0
P.L.W.V,CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,4,73,36,2594,898,-107.75989,31.264,298.15,0.634,12.461,-3.715
P.MeT.MeS.A,C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O,4,55,27,1298,94,-86.92664,24.397,298.15,0.528,12.531,-3.736
P.Mel.I.Q,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O,4,72,33,6811,2119,-104.29386,13.222,298.15,0.698,14.038,-4.185
P.Mel.Mew.Mew,CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C,4,90,46,5875,1002,-133.55812,32.548,298.15,0.64,14.157,-4.221
P.N.G.Y,NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O,4,56,31,133,74,-94.7584,26.965,298.15,0.637,6.117,-1.824
P.N.MeV.MeC,CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C,4,61,30,1646,161,-94.8724,52.156,298.15,0.555,11.406,-3.401
P.S.L.L,CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O,4,63,29,2542,700,-92.36283,40.415,298.15,0.759,12.111,-3.611
P.S.MeW.f,CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12,4,72,39,1514,748,-114.04865,15.41,298.15,0.738,9.748,-2.906
P.S.Mew.G,CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12,4,59,32,459,278,-95.98817,41.83,298.15,0.925,7.013,-2.091
P.T.MeT.L,CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O,4,64,30,2681,717,-96.42933,38.003,298.15,0.71,12.386,-3.693
P.T.Q.T,C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O,4,59,30,1039,388,-96.59691,32.096,298.15,0.938,9.767,-2.912
P.Y.W.F,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12,4,79,44,1598,981,-125.78317,6.187,298.15,1.066,11.283,-3.364
P.s.I.Q,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O,4,61,30,1417,603,-95.68992,27.757,298.15,0.879,9.855,-2.938
P.t.S.A,C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O,4,49,25,594,159,-80.59256,50.126,298.15,0.758,8.042,-2.398
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MeC.Men.Men.MeA.MeC,C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C,5,75,38,3166,392,-121.62567,40.579,298.15,0.525,12.445,-3.711
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MeF.S.I.N.T,CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O,5,81,41,2478,649,-128.49455,39.944,298.15,0.578,12.72,-3.792
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MeG.W.MeS.W.i,CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O,5,91,48,6290,3702,-141.96837,10.502,298.15,0.679,13.292,-3.963
MeI.MeI.Mec.W.Mes,CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N1C,5,96,46,6221,2159,-141.57791,43.967,298.15,0.426,13.146,-3.92
MeI.P.Mec.L.S,CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C,5,80,37,6770,2527,-117.9363,3.205,298.15,0.842,14.739,-4.394
MeL.G.L.MeL.F,CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C1=O,5,90,41,9171,3558,-126.53258,30.321,298.15,0.631,15.052,-4.488
MeL.MeG.n.P.Y,CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C,5,81,41,3215,1021,-126.59704,15.274,298.15,0.545,13.285,-3.961
MeL.P.t.MeV.W,CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C,5,93,45,5514,894,-137.33063,37.315,298.15,0.591,14.271,-4.255
MeL.T.MeT.N.MeT,CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C,5,84,40,4942,1071,-130.33968,35.633,298.15,0.512,12.889,-3.843
MeL.a.Mef.MeV.Mef,CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C,5,97,46,8741,453,-138.2582,11.592,298.15,0.473,17.084,-5.093
MeN.MeI.Mew.W.N,CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C,5,104,55,7881,2659,-163.5579,16.287,298.15,0.579,14.536,-4.334
MeN.Mew.MeS.MeN.MeA,C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C,5,88,46,1803,312,-141.82543,37.109,298.15,0.152,13.163,-3.924
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MeN.P.MeN.C.I,CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O,5,78,39,2866,794,-123.70074,8.6,298.15,0.668,12.855,-3.833
MeN.T.MeQ.C.Mey,C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O,5,86,45,989,311,-141.41923,57.383,298.15,0.224,9.848,-2.936
MeQ.Mes.V.P.P,CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O,5,78,38,563,72,-120.19146,71.115,298.15,0.339,8.986,-2.679
MeQ.V.MeG.T.G,CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O,5,67,33,1485,359,-106.37593,47.603,298.15,0.408,11.042,-3.292
MeS.Y.P.G.G,CN1C(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO,5,63,34,839,417,-105.16043,20.156,298.15,0.806,9.443,-2.815
MeT.F.a.P.P,C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O,5,75,38,2121,541,-115.91523,21.115,298.15,0.57,12.056,-3.594
MeT.t.MeQ.C.Y,C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O,5,83,43,2673,1024,-135.82265,33.19,298.15,0.427,11.311,-3.373
MeV.MeQ.C.MeY.N,CC(C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C,5,88,45,5238,1780,-140.51153,34.869,298.15,0.553,12.233,-3.647
MeV.V.I.Q.V,CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O,5,87,39,2866,410,-124.47989,78.946,298.15,0.214,12.49,-3.724
MeV.w.Mew.G.Mew,CC(C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C,5,104,56,6864,2531,-160.53652,30.612,298.15,0.783,14.43,-4.302
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MeY.f.f.T.S,C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O,5,89,48,3095,1251,-143.18584,11.382,298.15,0.646,12.707,-3.788
Mec.A.W.Men.C,C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,5,76,41,2647,1264,-125.09988,25.553,298.15,0.807,11.807,-3.52
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Mei.C.Mei.L.Mel,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C,5,96,41,10407,2497,-130.72389,48.67,298.15,0.545,14.732,-4.392
Mei.L.S.T.L,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C,5,85,38,4856,1576,-122.94531,31.417,298.15,0.779,12.936,-3.857
Mei.S.MeW.Mel.MeL,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C,5,104,48,11909,3643,-147.84053,70.556,298.15,0.349,14.72,-4.389
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Mel.MeG.c.n.y,CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C,5,78,40,3511,1572,-124.51976,33.144,298.15,0.612,12.994,-3.874
Mel.P.Mev.S.T,CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C,5,80,37,4119,990,-118.76775,10.367,298.15,0.642,13.88,-4.138
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Men.F.C.I.c,CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O,5,78,40,2236,964,-123.69405,27.993,298.15,0.623,11.715,-3.493
Men.F.G.i.Q,CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O,5,80,41,711,194,-126.86319,24.819,298.15,0.478,11.431,-3.408
Men.Q.G.W.Mev,CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C,5,84,44,2056,1001,-134.59971,53.672,298.15,0.455,11.225,-3.347
Men.Q.MeN.G.S,CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O,5,69,37,1114,371,-119.36646,17.826,298.15,0.916,10.862,-3.239
Men.W.N.Mec.F,CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS,5,89,49,782,332,-146.40819,47.223,298.15,0.502,8.911,-2.657
Men.f.C.P.P,CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O,5,76,40,1220,610,-121.58778,25.418,298.15,1.212,9.98,-2.976
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Meq.p.Q.W.L,CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O,5,94,48,3449,2102,-146.25809,27.11,298.15,0.633,11.26,-3.357
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Y.a.s.P.MeV.Mew,CC(C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C,6,102,53,5203,2664,-159.63095,7.799,298.15,0.935,13.438,-4.006
c.I.c.W.P.W,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O,6,103,55,2612,2004,-162.56352,19.582,298.15,0.913,10.656,-3.177
i.MeY.G.Mev.Y.P,CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O,6,104,52,7328,2935,-158.23267,15.5,298.15,0.596,14.398,-4.293
l.l.W.I.S.l,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O,6,111,52,5680,1958,-160.68276,69.595,298.15,0.098,15.514,-4.626
q.c.L.MeY.V.F,CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O,6,107,54,4657,2291,-164.92077,22.173,298.15,0.408,12.243,-3.65
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