[
  {
    "molid": "mol20353",
    "smiles": "Oc1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12",
        "std_free_energy": -4.52813720703125,
        "relative_population": 0.9916141358441927
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12",
        "std_free_energy": -5.035005569458008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]