[
  {
    "molid": "mol18727",
    "smiles": "O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(C1CCCC1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(C1CCCC1)C2",
        "std_free_energy": -2.5772786140441895,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(C1CCCC1)C2",
        "std_free_energy": -10.191726684570312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]