[
  {
    "molid": "mol4688",
    "smiles": "Oc1ncnc2cccnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ncnc2cccnc12",
        "std_free_energy": -7.971926212310791,
        "relative_population": 0.9999078405110055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc[nH+]c2cccnc12",
        "std_free_energy": 3.4039974212646484,
        "relative_population": 0.3044644978532784
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ncnc2ccc[nH+]c12",
        "std_free_energy": 2.7078745365142822,
        "relative_population": 0.6107436869238164
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1[nH+]cnc2cccnc12",
        "std_free_energy": 4.682563304901123,
        "relative_population": 0.0847739756774588
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncnc2cccnc12",
        "std_free_energy": -2.8544833660125732,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.97999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]