[
  {
    "molid": "mol24840",
    "smiles": "Nc1ccc2c(c1)C(O)(OO)N=NC2=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O",
        "std_free_energy": -5.463103771209717,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O",
        "std_free_energy": 3.454089879989624,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]