[
  {
    "molid": "mol23169",
    "smiles": "CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12",
        "std_free_energy": -3.0860705375671387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)C(=O)c1cccc2cccc(C(O)=[OH+])c12",
        "std_free_energy": 12.476971626281738,
        "relative_population": 0.4360698985752804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)C(=[OH+])c1cccc2cccc(C(=O)O)c12",
        "std_free_energy": 12.219843864440918,
        "relative_population": 0.5639301014247196
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)C(=O)c1cccc2cccc(C(=O)[O-])c12",
        "std_free_energy": -9.51806354522705,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]