[
  {
    "molid": "mol7381",
    "smiles": "Cc1c(O)ncnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(O)ncnc1O",
        "std_free_energy": -5.300710201263428,
        "relative_population": 0.999995671920536
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)nc[nH+]c1O",
        "std_free_energy": 7.8826003074646,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])ncnc1O",
        "std_free_energy": -6.7505035400390625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.509999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]