[
  {
    "molid": "mol6353",
    "smiles": "Nc1cc(C(=O)O)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)[O-])ccn1",
        "std_free_energy": -8.693429946899414,
        "relative_population": 0.22572940898814642
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)[O-])cc[nH+]1",
        "std_free_energy": -9.909555435180664,
        "relative_population": 0.7616312120520776
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C(=O)O)ccn1",
        "std_free_energy": 1.894092082977295,
        "relative_population": 0.17448207382356595
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(C(=O)O)cc[nH+]1",
        "std_free_energy": 0.3430827856063843,
        "relative_population": 0.8228972172202171
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])ccn1",
        "std_free_energy": -9.932380676269531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]