[
  {
    "molid": "mol10557",
    "smiles": "O=C(CCl)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCl)c1ccc(O)c(O)c1",
        "std_free_energy": -5.6086626052856445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CCl)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.007192611694336,
        "relative_population": 0.7022086852152233
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(CCl)c1ccc(O)c([O-])c1",
        "std_free_energy": -2.149354934692383,
        "relative_population": 0.2977913147847768
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(CCl)c1ccc([O-])c([O-])c1",
        "std_free_energy": 8.429948806762695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]