[
  {
    "molid": "mol25449",
    "smiles": "CC(C)(C)c1cc(C(C)(C)C)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cc(C(C)(C)C)[nH]n1",
        "std_free_energy": -5.953083515167236,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1cc(C(C)(C)C)[nH+][nH]1",
        "std_free_energy": 0.14067327976226807,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1cc(C(C)(C)C)[n-]n1",
        "std_free_energy": 13.091195106506348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]