[
  {
    "molid": "mol4987",
    "smiles": "Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1",
        "std_free_energy": -10.894120216369629,
        "relative_population": 0.7985267319211696
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1",
        "std_free_energy": -9.516775131225586,
        "relative_population": 0.2014262601105833
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1",
        "std_free_energy": -0.06640072166919708,
        "relative_population": 0.6793880355159138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2cc3cc(S(=O)(=O)O)ccc3[nH+]c2c1",
        "std_free_energy": 0.6846439838409424,
        "relative_population": 0.3205850922919943
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1",
        "std_free_energy": -9.182098388671875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]