[
  {
    "molid": "mol7387",
    "smiles": "CCCc1nc(O)cc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCc1nc(O)cc(O)n1",
        "std_free_energy": -4.934474945068359,
        "relative_population": 0.9999825068778962
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1nc(O)cc(O)[nH+]1",
        "std_free_energy": 8.127184867858887,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1nc([O-])cc(O)n1",
        "std_free_energy": -5.976940631866455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.34999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.230000004172325,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]