[
  {
    "molid": "mol31633",
    "smiles": "CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc[n+](C/C(=N/[O-])c2ccccc2)cc1",
        "std_free_energy": -3.5071465969085693,
        "relative_population": 0.9983138016763515
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1",
        "std_free_energy": -6.609071731567383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]