[
  {
    "molid": "mol6354",
    "smiles": "Nc1ccncc1NC(=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccncc1NC(=O)C(=O)[O-]",
        "std_free_energy": -11.150089263916016,
        "relative_population": 0.3261198695711163
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc[nH+]cc1NC(=O)C(=O)[O-]",
        "std_free_energy": -11.875823974609375,
        "relative_population": 0.6738447361276999
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccncc1NC(=O)C(=O)O",
        "std_free_energy": 0.48680323362350464,
        "relative_population": 0.2421696548621106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]cc1NC(=O)C(=O)O",
        "std_free_energy": -0.6540021896362305,
        "relative_population": 0.7578185347704848
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccncc1NC(=O)C(=O)[O-]",
        "std_free_energy": -9.326583862304688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]