[
  {
    "molid": "mol3324",
    "smiles": "Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": -6.720146179199219,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1",
        "std_free_energy": -0.9398272037506104,
        "relative_population": 0.22007165002061937
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc(Nc2ccc([NH3+])cc2)cc1",
        "std_free_energy": -2.1172664165496826,
        "relative_population": 0.7143638226128791
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc([NH2+]c2ccc(S(N)(=O)=O)cc2)cc1",
        "std_free_energy": 0.27109116315841675,
        "relative_population": 0.06556452736650145
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NS(=O)(=O)c1ccc([NH2+]c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 10.769880294799805,
        "relative_population": 0.31926363761801907
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1",
        "std_free_energy": 11.93486499786377,
        "relative_population": 0.09958708710168863
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc([NH2+]c2ccc(S([NH3+])(=O)=O)cc2)cc1",
        "std_free_energy": 10.170889854431152,
        "relative_population": 0.5811492752802923
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc(Nc2ccc(N)cc2)cc1",
        "std_free_energy": 2.8002188205718994,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]