[
  {
    "molid": "mol21120",
    "smiles": "O=C(O)N1CCc2onc(O)c2CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)N1CCc2onc(O)c2CC1",
        "std_free_energy": -3.3082058429718018,
        "relative_population": 0.9999368903922832
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)N1CCc2onc([O-])c2CC1",
        "std_free_energy": -7.011826038360596,
        "relative_population": 0.10006331437148189
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])N1CCc2onc(O)c2CC1",
        "std_free_energy": -9.20834732055664,
        "relative_population": 0.8999366856285181
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]