[
  {
    "molid": "mol3432",
    "smiles": "CC(N)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])Cc1ccc([O-])cc1",
        "std_free_energy": -2.8673713207244873,
        "relative_population": 0.6455422741273026
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](N)Cc1ccc(O)cc1",
        "std_free_energy": -2.267869710922241,
        "relative_population": 0.35445772587269747
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])Cc1ccc(O)cc1",
        "std_free_energy": -10.010056495666504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]