[
  {
    "molid": "mol29871",
    "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -7.677701473236084,
        "relative_population": 0.27211834111918126
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -7.669105529785156,
        "relative_population": 0.26978925194776165
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -7.9625444412231445,
        "relative_population": 0.36179581918892856
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -6.14799690246582,
        "relative_population": 0.05894073682777368
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 0.2936897873878479,
        "relative_population": 0.18472895263980343
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 0.4962625503540039,
        "relative_population": 0.1508546615334466
      },
      {
        "id": "1_15",
        "charge": 1,
        "smiles": "C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 1.5002985000610352,
        "relative_population": 0.055272799571290006
      },
      {
        "id": "1_16",
        "charge": 1,
        "smiles": "CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 0.18481788039207458,
        "relative_population": 0.20597638717780017
      },
      {
        "id": "1_18",
        "charge": 1,
        "smiles": "CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 1.096677303314209,
        "relative_population": 0.08275646300170707
      },
      {
        "id": "1_22",
        "charge": 1,
        "smiles": "CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 0.02589939534664154,
        "relative_population": 0.24145425187414737
      },
      {
        "id": "1_23",
        "charge": 1,
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)O)cc1",
        "std_free_energy": 1.1981596946716309,
        "relative_population": 0.07477022338152044
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -9.183597564697266,
        "relative_population": 0.9999988602515635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]