[
  {
    "molid": "mol6274",
    "smiles": "COc1ccc(-c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc(N)cc2)cc1",
        "std_free_energy": -5.728572845458984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc([NH3+])cc2)cc1",
        "std_free_energy": -1.0730942487716675,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]