[
  {
    "molid": "mol13385",
    "smiles": "O=C1NC(=O)C(=Cc2ccccc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)C(=Cc2ccccc2)N1",
        "std_free_energy": -6.375893592834473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(=O)C(=Cc2ccccc2)N1",
        "std_free_energy": -0.9643757343292236,
        "relative_population": 0.45673867134493223
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[N-]C(=Cc2ccccc2)C(=O)N1",
        "std_free_energy": -1.137854814529419,
        "relative_population": 0.5432613286550677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]