[
  {
    "molid": "mol1420",
    "smiles": "Oc1cncc2cccnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cncc2cccnc12",
        "std_free_energy": -6.4094767570495605,
        "relative_population": 0.9556575686985391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1c[nH+]cc2cccnc12",
        "std_free_energy": 0.0846729576587677,
        "relative_population": 0.4101477688605397
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cncc2ccc[nH+]c12",
        "std_free_energy": -0.278628408908844,
        "relative_population": 0.5898208656098534
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cncc2cccnc12",
        "std_free_energy": -1.9469764232635498,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3299999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.32999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]