[
  {
    "molid": "mol31200",
    "smiles": "OC(O)(C(F)(F)F)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(O)(C(F)(F)F)C(F)(F)F",
        "std_free_energy": -3.033400535583496,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C(O)(C(F)(F)F)C(F)(F)F",
        "std_free_energy": -4.740055084228516,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]C([O-])(C(F)(F)F)C(F)(F)F",
        "std_free_energy": 2.3926427364349365,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.96999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.605,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 13.53,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]