[
  {
    "molid": "mol18030",
    "smiles": "O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1",
        "std_free_energy": -1.7869348526000977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1cc([C@H]2CC[NH2+][C@H](Cc3ccccc3)C2)o[nH]1",
        "std_free_energy": -6.618355751037598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]