[
  {
    "molid": "mol12589",
    "smiles": "NC(=O)CC(=O)c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC(=O)c1cccnc1",
        "std_free_energy": -6.514809608459473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=O)CC(=O)c1cccnc1",
        "std_free_energy": -0.5269066095352173,
        "relative_population": 0.2955856049139783
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)[CH-]C(=O)c1cccnc1",
        "std_free_energy": -1.3953149318695068,
        "relative_population": 0.7044143950860217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6099997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]