[
  {
    "molid": "mol12333",
    "smiles": "O=C1OCC(O)=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1OCC(O)=C1O",
        "std_free_energy": -2.9249844551086426,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1OCC([O-])=C1O",
        "std_free_energy": -7.271553993225098,
        "relative_population": 0.8874513478822104
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1OCC(O)=C1[O-]",
        "std_free_energy": -5.206585884094238,
        "relative_population": 0.11254865211778975
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1OCC([O-])=C1[O-]",
        "std_free_energy": 5.941288948059082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]