[
  {
    "molid": "mol30300",
    "smiles": "CCCCCCCCC1CC(c2ccccc2)=NO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCC[C@@H]1CC(c2ccccc2)=NO1",
        "std_free_energy": -5.956550598144531,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCC[C@@H]1CC(c2ccccc2)=[NH+]O1",
        "std_free_energy": 1.0818333625793457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]