[
  {
    "molid": "mol13770",
    "smiles": "N=C1C=C(N)C(=O)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C1C=C(N)C(=O)c2ccccc21",
        "std_free_energy": -2.8512706756591797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=CC(=[NH2+])c2ccccc2C1=O",
        "std_free_energy": -8.313454627990723,
        "relative_population": 0.6600962104033413
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C1C=C([NH3+])C(=O)c2ccccc21",
        "std_free_energy": -7.649731636047363,
        "relative_population": 0.3399037895966588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]