[
  {
    "molid": "mol4255",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2nncs2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nncs2)cc1",
        "std_free_energy": -4.206924915313721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2n[nH+]cs2)cc1",
        "std_free_energy": 7.272024631500244,
        "relative_population": 0.1899557604193615
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2[nH+]ncs2)cc1",
        "std_free_energy": 7.481802940368652,
        "relative_population": 0.15400928553574345
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2nncs2)cc1",
        "std_free_energy": 7.274778366088867,
        "relative_population": 0.1894333922333529
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2nncs2)cc1",
        "std_free_energy": 6.373340129852295,
        "relative_population": 0.4666015618115421
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2nncs2)cc1",
        "std_free_energy": -8.292468070983887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]