[
  {
    "molid": "mol4655",
    "smiles": "COc1cccc2nc[n+]([O-])cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2nc[n+]([O-])cc12",
        "std_free_energy": -6.984927177429199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2nc[n+](O)cc12",
        "std_free_energy": 3.9753952026367188,
        "relative_population": 0.8019777820103552
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2[nH+]c[n+]([O-])cc12",
        "std_free_energy": 5.374096870422363,
        "relative_population": 0.19802221798964478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]