[
  {
    "molid": "mol20818",
    "smiles": "c1cc2c(cc1CN1CCCC1)OCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2c(cc1CN1CCCC1)OCO2",
        "std_free_energy": -2.21354079246521,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2c(cc1C[NH+]1CCCC1)OCO2",
        "std_free_energy": -8.652223587036133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]