[
  {
    "molid": "mol26732",
    "smiles": "CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12",
        "std_free_energy": -6.836275577545166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)C(=O)ONc1ccc2c([nH]c3ccccc32)[nH+]1",
        "std_free_energy": -0.5370162129402161,
        "relative_population": 0.6902467289259673
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)C(=O)O[NH2+]c1ccc2c(n1)[nH]c1ccccc12",
        "std_free_energy": 0.5729547739028931,
        "relative_population": 0.22748359479187252
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)C(=[OH+])ONc1ccc2c(n1)[nH]c1ccccc12",
        "std_free_energy": 1.590030312538147,
        "relative_population": 0.08226967628216021
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]