[
  {
    "molid": "mol24269",
    "smiles": "CC(C)(C)c1cccc(CN)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cccc(CN)c1",
        "std_free_energy": -2.058896780014038,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1cccc(C[NH3+])c1",
        "std_free_energy": -8.408343315124512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]