[
  {
    "molid": "mol5098",
    "smiles": "Oc1ccnc2c1ccc1cccnc12",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c2c1ccc1cccnc12",
        "std_free_energy": 0.04451436176896095,
        "relative_population": 0.3640605612333651
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccnc2c1ccc1ccc[nH+]c12",
        "std_free_energy": -0.5131272673606873,
        "relative_population": 0.635849474454456
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1cc[nH+]c2c1ccc1ccc[nH+]c12",
        "std_free_energy": 9.43159008026123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]