[
  {
    "molid": "mol14895",
    "smiles": "OC1(c2cc3ccccc3o2)CN2CCC1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2",
        "std_free_energy": -3.4861650466918945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2",
        "std_free_energy": -8.656085968017578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]