[
  {
    "molid": "mol20881",
    "smiles": "O=C(O[C@H]1CC2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12",
        "std_free_energy": -6.56511926651001,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[n-]c2ccccc12",
        "std_free_energy": 6.402172088623047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]