[
  {
    "molid": "mol4240",
    "smiles": "Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": -7.005623817443848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": 3.798535108566284,
        "relative_population": 0.3378135248161896
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1csc(NS(=O)(=O)c2ccc([NH3+])cc2)n1",
        "std_free_energy": 3.5049920082092285,
        "relative_population": 0.4530656971865061
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1csc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1",
        "std_free_energy": 4.2781171798706055,
        "relative_population": 0.20912077799730433
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": -5.007654190063477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.46000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]