[
  {
    "molid": "mol21205",
    "smiles": "O=C(O)c1nc(C2CCCCC2)nc(O)c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1nc(C2CCCCC2)nc([O-])c1[O-]",
        "std_free_energy": 6.9180426597595215,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(C2CCCCC2)nc([O-])c1O",
        "std_free_energy": -2.730958938598633,
        "relative_population": 0.30584053702703906
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(C2CCCCC2)nc(O)c1[O-]",
        "std_free_energy": -3.5503222942352295,
        "relative_population": 0.6939689375500248
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]