[
  {
    "molid": "mol13421",
    "smiles": "O=C(O)CCc1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCc1c[nH]c2ccccc12",
        "std_free_energy": -4.947082996368408,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCc1c[nH]c2ccccc12",
        "std_free_energy": -9.239140510559082,
        "relative_population": 0.9999999695824088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.15000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]