[
  {
    "molid": "mol29822",
    "smiles": "O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br",
        "std_free_energy": -6.035164833068848,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br",
        "std_free_energy": -2.5102996826171875,
        "relative_population": 0.999857696378279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]