[
  {
    "molid": "mol2477",
    "smiles": "Oc1ccnc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccnc2cccnc12",
        "std_free_energy": -8.354477882385254,
        "relative_population": 0.9983295961538051
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccnc2ccc[nH+]c12",
        "std_free_energy": 0.7596315145492554,
        "relative_population": 0.5213711175229975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c2cccnc12",
        "std_free_energy": 0.8452219367027283,
        "relative_population": 0.47860311485871454
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnc2cccnc12",
        "std_free_energy": -0.09372992813587189,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.0100002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]