[
  {
    "molid": "mol11972",
    "smiles": "NNC(=O)C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)C(c1ccccc1)c1ccccc1",
        "std_free_energy": -6.834094047546387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)C(c1ccccc1)c1ccccc1",
        "std_free_energy": 0.8299484848976135,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[C-](c1ccccc1)c1ccccc1",
        "std_free_energy": 6.15419864654541,
        "relative_population": 0.518295699032688
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)C(c1ccccc1)c1ccccc1",
        "std_free_energy": 6.227414131164551,
        "relative_population": 0.48170430096731204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]