[
  {
    "molid": "mol31918",
    "smiles": "NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(C(=O)[O-])cc([NH+]2CCCC2)c1Oc1ccccc1",
        "std_free_energy": -2.9809768199920654,
        "relative_population": 0.25341767353116346
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1",
        "std_free_energy": -3.9706196784973145,
        "relative_population": 0.6817628496218203
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]S(=O)(=O)c1cc(C(=O)[O-])cc(N2CCCC2)c1Oc1ccccc1",
        "std_free_energy": -1.6175439357757568,
        "relative_population": 0.06481947684701621
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(C(=O)[O-])cc(N2CCCC2)c1Oc1ccccc1",
        "std_free_energy": -9.169666290283203,
        "relative_population": 0.9998210298739992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]