[
  {
    "molid": "mol4222",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1",
        "std_free_energy": -5.94913387298584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cncnc2)cc1",
        "std_free_energy": 6.010570526123047,
        "relative_population": 0.2591336826144705
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cncnc2)cc1",
        "std_free_energy": 5.373590469360352,
        "relative_population": 0.4899601858292439
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cnc[nH+]c2)cc1",
        "std_free_energy": 6.042835712432861,
        "relative_population": 0.2509061315562856
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cncnc2)cc1",
        "std_free_energy": -5.730376243591309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]