[
  {
    "molid": "mol1434",
    "smiles": "Oc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cnc2ccccc2n1",
        "std_free_energy": -8.513127326965332,
        "relative_population": 0.9999998001796758
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c[nH+]c2ccccc2n1",
        "std_free_energy": 10.68440055847168,
        "relative_population": 0.4829256194124944
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cnc2ccccc2[nH+]1",
        "std_free_energy": 10.616076469421387,
        "relative_population": 0.5170743805875055
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cnc2ccccc2n1",
        "std_free_energy": -3.228604793548584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1000004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]