[
  {
    "molid": "mol18333",
    "smiles": "O=C(C1CCC1)N1CCCC1c1cnc(-c2cccc(Cl)c2)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(C1CCC1)N1CCC[C@@H]1c1cnc(-c2cccc(Cl)c2)cc1O",
        "std_free_energy": -7.33419132232666,
        "relative_population": 0.9984782431419669
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C1CCC1)N1CCC[C@@H]1c1c[nH+]c(-c2cccc(Cl)c2)cc1O",
        "std_free_energy": 1.9360032081604004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]