[
  {
    "molid": "mol4020",
    "smiles": "NC(=O)c1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cccnn1",
        "std_free_energy": -7.993221282958984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1ccc[nH+]n1",
        "std_free_energy": 4.156215190887451,
        "relative_population": 0.590075351861913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1cccn[nH+]1",
        "std_free_energy": 4.520492076873779,
        "relative_population": 0.40992464813808716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]