[
  {
    "molid": "mol21695",
    "smiles": "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21",
        "std_free_energy": -6.166490077972412,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21",
        "std_free_energy": -1.4179675579071045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 9.64000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]