[
  {
    "molid": "mol10650",
    "smiles": "NNC(=O)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)Cc1ccccc1",
        "std_free_energy": -6.837924480438232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)Cc1ccccc1",
        "std_free_energy": 0.4507122039794922,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[CH-]c1ccccc1",
        "std_free_energy": 8.157855987548828,
        "relative_population": 0.18116811688107018
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)Cc1ccccc1",
        "std_free_energy": 6.649402618408203,
        "relative_population": 0.8188318831189298
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]