[
  {
    "molid": "mol3979",
    "smiles": "NC(=O)c1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cnccn1",
        "std_free_energy": -9.581295013427734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cncc[nH+]1",
        "std_free_energy": 4.398311614990234,
        "relative_population": 0.5021229854795538
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1c[nH+]ccn1",
        "std_free_energy": 4.406803607940674,
        "relative_population": 0.4978770145204462
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]