[
  {
    "molid": "mol7876",
    "smiles": "COc1cccc2c1N=CNC2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1N=CN[C@@H]2O",
        "std_free_energy": -6.121667385101318,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1[NH+]=CN[C@@H]2O",
        "std_free_energy": -3.979785919189453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]