[
  {
    "molid": "mol22650",
    "smiles": "O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.800713300704956,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -9.35368537902832,
        "relative_population": 0.6227033635618062
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.852646827697754,
        "relative_population": 0.3772966364381938
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -11.435290336608887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.04999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]