[
  {
    "molid": "mol11342",
    "smiles": "CC1=NNC(=O)C1=NNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NNC(=O)C1=NNc1ccccc1",
        "std_free_energy": -7.03632116317749,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=NNC(=O)C1=N[N-]c1ccccc1",
        "std_free_energy": -1.9776098728179932,
        "relative_population": 0.7786262993295205
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=N[N-]C(=O)C1=NNc1ccccc1",
        "std_free_energy": -0.71993088722229,
        "relative_population": 0.22137370067047946
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]