[
  {
    "molid": "mol18492",
    "smiles": "CCOC(=O)CC(C(=O)O)n1ccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)C[C@@H](C(=O)[O-])n1cc[nH+]c1",
        "std_free_energy": -9.974471092224121,
        "relative_population": 0.9988824436753047
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C[C@@H](C(=O)[O-])n1ccnc1",
        "std_free_energy": -9.242308616638184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]