[
  {
    "molid": "mol4801",
    "smiles": "Cc1nc2ncnc(N(C)C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ncnc(N(C)C)c2nc1C",
        "std_free_energy": -7.604231834411621,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc[nH+]c(N(C)C)c2nc1C",
        "std_free_energy": 0.2743820548057556,
        "relative_population": 0.1216226867667326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ncnc([NH+](C)C)c2nc1C",
        "std_free_energy": -0.6843855977058411,
        "relative_population": 0.3172503384592117
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)ncnc2[nH+]c1C",
        "std_free_energy": -0.1407242715358734,
        "relative_population": 0.18420142266610035
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2ncnc(N(C)C)c2[nH+]c1C",
        "std_free_energy": 0.0677596777677536,
        "relative_population": 0.1495373056726485
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]cnc(N(C)C)c2nc1C",
        "std_free_energy": -0.35135331749916077,
        "relative_population": 0.22738824643530686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]