[
  {
    "molid": "mol16074",
    "smiles": "O=C(O)CCc1cc2c(-c3cccc(C(=O)O)c3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1[O-]",
        "std_free_energy": -3.905285596847534,
        "relative_population": 1.0
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1O",
        "std_free_energy": -10.734342575073242,
        "relative_population": 0.9879340240373171
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]