[
  {
    "molid": "mol6400",
    "smiles": "Oc1ccnc(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccnc(Cl)c1",
        "std_free_energy": -6.760769844055176,
        "relative_population": 0.9999137365580454
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c(Cl)c1",
        "std_free_energy": 6.340056419372559,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnc(Cl)c1",
        "std_free_energy": -3.476789951324463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]