[
  {
    "molid": "mol7626",
    "smiles": "Nc1nc(N)nc(Oc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(Oc2ccccc2)n1",
        "std_free_energy": -7.461885452270508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(Oc2ccccc2)n1",
        "std_free_energy": 1.314298152923584,
        "relative_population": 0.2569840199501033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(Oc2ccccc2)nc(N)[nH+]1",
        "std_free_energy": 0.9205045104026794,
        "relative_population": 0.3810031132299144
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(Oc2ccccc2)n1",
        "std_free_energy": 0.9716323018074036,
        "relative_population": 0.3620128668199823
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]