[
  {
    "molid": "mol25311",
    "smiles": "Nc1nn[nH]c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nn[nH]c1C(=O)O",
        "std_free_energy": -3.597524881362915,
        "relative_population": 0.9985874594157373
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nn[nH]c1C(=O)[O-]",
        "std_free_energy": -9.429576873779297,
        "relative_population": 0.9387256657394701
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nn[n-]c1C(=O)O",
        "std_free_energy": -6.700414657592773,
        "relative_population": 0.061274334260529764
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nn[n-]c1C(=O)[O-]",
        "std_free_energy": -1.6430087089538574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]