[
  {
    "molid": "mol20217",
    "smiles": "Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -4.354071140289307,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.770401000976562,
        "relative_population": 0.532366015819819
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.640755653381348,
        "relative_population": 0.46763398418018104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]