[
  {
    "molid": "mol15964",
    "smiles": "NNC(=O)C(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)C(F)F",
        "std_free_energy": -5.781096458435059,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[C-](F)F",
        "std_free_energy": 2.8307337760925293,
        "relative_population": 0.1168487956513059
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)C(F)F",
        "std_free_energy": 0.8081181049346924,
        "relative_population": 0.8831512043486942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6599998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.65999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]