[
  {
    "molid": "mol6426",
    "smiles": "O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1",
        "std_free_energy": -3.18265438079834,
        "relative_population": 0.11144568626162232
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)O)[nH+]1",
        "std_free_energy": -5.232374668121338,
        "relative_population": 0.8654569564631722
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1cc([NH2+]c2ccccc2)cc(C(=O)O)n1",
        "std_free_energy": 6.685794830322266,
        "relative_population": 0.19538543522517682
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)[nH+]1",
        "std_free_energy": 5.271256446838379,
        "relative_population": 0.8039303065775564
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)[O-])[nH+]1",
        "std_free_energy": -12.763092041015625,
        "relative_population": 0.9197891410202658
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)[O-])n1",
        "std_free_energy": -9.482246398925781,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]