[
  {
    "molid": "mol31523",
    "smiles": "Cn1c[n+](C)cc1/C=N\\O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c[n+](C)cc1/C=N\\[O-]",
        "std_free_energy": -3.262202024459839,
        "relative_population": 0.9990990418270812
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[n+](C)cc1/C=N\\O",
        "std_free_energy": -6.307332515716553,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]