[
  {
    "molid": "mol2480",
    "smiles": "Oc1ccc2nccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2nccnc2c1",
        "std_free_energy": -8.271768569946289,
        "relative_population": 0.9999953041747035
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2ncc[nH+]c2c1",
        "std_free_energy": 3.842205047607422,
        "relative_population": 0.5416497465161468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2[nH+]ccnc2c1",
        "std_free_energy": 4.009191513061523,
        "relative_population": 0.45835000850009655
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2nccnc2c1",
        "std_free_energy": -4.602649688720703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9200001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.92000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]