[
  {
    "molid": "mol11185",
    "smiles": "O=C(O)Cc1cccc(O)c(=O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1cccc(O)c(=O)c1C(=O)O",
        "std_free_energy": -0.5188937187194824,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)[O-]",
        "std_free_energy": -3.852541446685791,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-]",
        "std_free_energy": -8.484148979187012,
        "relative_population": 0.6874985496502347
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O",
        "std_free_energy": -7.690378189086914,
        "relative_population": 0.3108433009821935
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-]",
        "std_free_energy": -11.824466705322266,
        "relative_population": 0.998289805372486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.08,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]