[
  {
    "molid": "mol10489",
    "smiles": "O=C(O)c1cccc(Br)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(Br)c1C(=O)O",
        "std_free_energy": 0.20992454886436462,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(Br)c1C(=O)[O-]",
        "std_free_energy": -9.442765235900879,
        "relative_population": 0.659722296173925
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(Br)c1C(=O)O",
        "std_free_energy": -8.780708312988281,
        "relative_population": 0.34027770382607486
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(Br)c1C(=O)[O-]",
        "std_free_energy": -13.530643463134766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.26999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.34999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]